##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
loop_
    _audit_conform_dict_name
    _audit_conform_dict_version
    cif_core.dic 2.4.5
    cif_rho.dic 1.0.1
_journal_data_validation_number     ?
_journal_date_recd_electronic     2017-07-13
_journal_date_accepted     2017-07-27
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2017
_journal_volume     73
_journal_issue      9
_journal_page_first     654
_journal_page_last     659
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229617011160
_journal_coeditor_code     SK3663
_publ_contact_author_name     'Dr Dennis Wiedemann'
_publ_contact_author_address
;
Institut für Chemie
Technische universität Berlin
Strasse des 17 Juni 135
10623 Berlin
Germany
;
_publ_contact_author_email     dennis.wiedemann@chem.tu-berlin.de
_publ_contact_author_fax
;
+49 30 314-79656
;
_publ_contact_author_phone
;
+49 30 314-26178
;
_publ_section_title
;
Invariom-model refinement and Hirshfeld surface analysis of well-ordered
solvent-free dibenzo-21-crown-7
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Wiedemann, Dennis' .
;
Institut für Chemie
Technische Universität Berlin
Strasse des 17 Juni 135
10623 Berlin
Germany
;
    'Kohl, Julia' .
;
Institut für Chemie
Technische Universität Berlin
Strasse des 17 Juni 135
10623 Berlin
Germany
;
_publ_section_synopsis
;
The crystal structure of dibenzo-21-crown-7 is modelled using invarioms, as
well as independent spherical atoms. Intermolecular interactions are discussed
and interpreted based on analyses of Hirshfeld surface, the electrostatic
potential and computed interaction energies.
;
data_Invariom
_database_code_depnum_ccdc_archive 'CCDC 1565413'
_chemical_name_systematic
;
Dibenzo[b,k][1,4,7,10,13,16,19]heptaoxacyclohenicosa-2,11-diene
;
_chemical_name_common     dibenzo-21-crown-7
_chemical_formula_moiety     'C22 H28 O7'
_chemical_formula_sum     'C22 H28 O7'
_chemical_formula_iupac     'C22 H28 O7'
_chemical_formula_weight     404.44
_chemical_melting_point     388
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
    1 +x,+y,+z
    2 -x,1/2+y,1/2-z
    3 -x,-y,-z
    4 +x,1/2-y,1/2+z
_cell_length_a     4.98010(10)
_cell_length_b     17.4771(2)
_cell_length_c     23.1000(2)
_cell_angle_alpha     90
_cell_angle_beta     94.1240(10)
_cell_angle_gamma     90
_cell_volume     2005.37(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7438
_cell_measurement_theta_min     2.514
_cell_measurement_theta_max     73.509
_cell_measurement_temperature     150.00(10)
_exptl_crystal_description     shard
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.738
_exptl_crystal_size_mid     0.138
_exptl_crystal_size_min     0.075
_exptl_crystal_density_diffrn     1.34
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     864
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    0 1 -15 0.0324
    -3 -2 1 0.3787
    3 2 -1 0.3315
    0 -2 15 0.0447
    0 -11 -1 0.0594
    0 2 15 0.0361
    -1 -2 15 0.1083
    0 -8 -11 0.0451
    0 4 -14 0.0357
    1 -10 6 0.1033
    0 11 2 0.0773
    1 -9 -8 0.1072
    1 11 -2 0.1186
    0 -3 14 0.0365
_exptl_absorpt_coefficient_mu     0.823
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min     0.598
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     150.00(10)
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type     'Agilent SuperNova (single source)'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     10.5435
_diffrn_reflns_number     13236
_diffrn_reflns_av_R_equivalents     0.0177
_diffrn_reflns_theta_min     3.174
_diffrn_reflns_theta_max     73.657
_diffrn_reflns_theta_full     67.5
_diffrn_measured_fraction_theta_max     0.97
_diffrn_measured_fraction_theta_full     1.00
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     28
_refine_special_details
;
After conventional IAM refinement, invarioms were assigned and set up using
MoleCoolQt Revision 558 (Hübschle & Dittrich, 2011).
All hydrogen atoms were reset to neutron-diffraction--derived distances to
their carrier atoms after every refinement cycle (d = 1.0962 Å for methylene
groups, d = 1.0823 Å for aromatics).
;
_reflns_number_total     3925
_reflns_number_gt     3559
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0324
_refine_ls_R_factor_gt     0.0296
_refine_ls_wR_factor_ref     0.0836
_refine_ls_goodness_of_fit_ref     0.9807
_refine_ls_number_reflns     3664
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refU
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                 'w=1/[σ²(Fo²)+(0.0497P)²+0.1P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     .
_refine_ls_shift/su_max     0
_refine_diff_density_max     0.411
_refine_diff_density_min     -0.241
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
XD2016 (Volkov et al.,  2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
WinXD (Volkov et al.,  2016)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    C C2 1.0446(2) 0.65479(6) 0.55315(5) 0.027 Uani d 1 4
    H H2A 1.15515 0.70408 0.537643 0.056(5) Uiso calc 1 4
    H H2B 0.921845 0.673982 0.587914 0.051(4) Uiso calc 1 4
    C C3 0.8678(2) 0.61989(6) 0.50382(5) 0.026 Uani d 1 4
    H H3A 0.99184 0.597868 0.470203 0.040(4) Uiso calc 1 4
    H H3B 0.749237 0.572587 0.519914 0.042(4) Uiso calc 1 4
    C C5 0.5121(2) 0.66085(6) 0.43710(4) 0.024 Uani d 1 4
    C C6 0.4908(2) 0.58977(6) 0.41032(5) 0.027 Uani d 1 4
    H H6 0.628561 0.544207 0.423852 0.043(4) Uiso calc 1 4
    C C7 0.2899(2) 0.57697(7) 0.36562(5) 0.03 Uani d 1 4
    H H7 0.275295 0.52187 0.344238 0.053(4) Uiso calc 1 4
    C C8 0.1099(2) 0.63436(7) 0.34872(5) 0.031 Uani d 1 4
    H H8 -0.046729 0.623725 0.314726 0.057(5) Uiso calc 1 4
    C C9 0.1296(2) 0.70607(6) 0.37537(5) 0.028 Uani d 1 4
    H H9 -0.011815 0.750858 0.362114 0.051(4) Uiso calc 1 4
    C C10 0.3311(2) 0.71984(6) 0.41890(4) 0.024 Uani d 1 4
    C C12 0.1553(2) 0.84115(7) 0.44408(5) 0.033 Uani d 1 4
    H H12A -0.023216 0.814777 0.460837 0.061(5) Uiso calc 1 4
    H H12B 0.104154 0.859291 0.399212 0.060(5) Uiso calc 1 4
    C C13 0.2414(3) 0.90954(7) 0.48096(5) 0.037 Uani d 1 4
    H H13A 0.424768 0.933229 0.46439 0.064(5) Uiso calc 1 4
    H H13B 0.08429 0.953382 0.475337 0.064(5) Uiso calc 1 4
    C C15 0.5459(3) 0.85914(8) 0.55510(6) 0.041 Uani d 1 4
    H H15A 0.69461 0.880486 0.526282 0.075(6) Uiso calc 1 4
    H H15B 0.528137 0.797078 0.549115 0.081(6) Uiso calc 1 4
    C C16 0.6417(3) 0.87561(8) 0.61654(6) 0.04 Uani d 1 4
    H H16A 0.854031 0.859333 0.623821 0.092(7) Uiso calc 1 4
    H H16B 0.624433 0.937083 0.624937 0.075(6) Uiso calc 1 4
    C C18 0.5696(3) 0.84899(7) 0.71319(6) 0.039 Uani d 1 4
    H H18A 0.450759 0.896087 0.729498 0.069(6) Uiso calc 1 4
    H H18B 0.781893 0.866109 0.716492 0.066(5) Uiso calc 1 4
    C C19 0.5354(2) 0.77896(6) 0.74960(5) 0.032 Uani d 1 4
    H H19A 0.561502 0.793497 0.795824 0.054(4) Uiso calc 1 4
    H H19B 0.33372 0.754776 0.740426 0.057(5) Uiso calc 1 4
    C C21 0.7616(2) 0.66022(6) 0.76552(5) 0.026 Uani d 1 4
    C C22 0.6192(2) 0.64273(6) 0.81330(5) 0.03 Uani d 1 4
    H H22 0.476384 0.683409 0.828543 0.054(4) Uiso calc 1 4
    C C23 0.6593(2) 0.57272(7) 0.84169(5) 0.034 Uani d 1 4
    H H23 0.547514 0.559374 0.87888 0.059(5) Uiso calc 1 4
    C C24 0.8413(2) 0.52029(7) 0.82286(5) 0.034 Uani d 1 4
    H H24 0.871798 0.466227 0.845215 0.050(4) Uiso calc 1 4
    C C25 0.9859(2) 0.53724(6) 0.77468(5) 0.03 Uani d 1 4
    H H25 1.129405 0.496312 0.760065 0.055(4) Uiso calc 1 4
    C C26 0.9465(2) 0.60623(6) 0.74558(5) 0.026 Uani d 1 4
    C C28 1.2705(2) 0.57778(6) 0.67776(5) 0.026 Uani d 1 4
    H H28A 1.182808 0.521846 0.666116 0.045(4) Uiso calc 1 4
    H H28B 1.432227 0.569403 0.711938 0.043(4) Uiso calc 1 4
    C C29 1.3829(2) 0.61374(7) 0.62490(5) 0.029 Uani d 1 4
    H H29A 1.391005 0.675946 0.630839 0.051(4) Uiso calc 1 4
    H H29B 1.589078 0.59329 0.621268 0.054(5) Uiso calc 1 4
    O O1 1.22374(18) 0.59660(5) 0.57328(4) 0.037 Uani d 1 4
    O O4 0.69566(15) 0.67931(4) 0.48120(3) 0.028 Uani d 1 4
    O O11 0.37270(15) 0.78813(4) 0.44647(3) 0.03 Uani d 1 4
    O O14 0.29216(18) 0.89459(5) 0.54075(4) 0.04 Uani d 1 4
    O O17 0.48593(19) 0.83406(5) 0.65485(4) 0.041 Uani d 1 4
    O O20 0.73637(16) 0.72575(4) 0.73461(4) 0.033 Uani d 1 4
    O O27 1.06943(15) 0.62756(5) 0.69748(3) 0.031 Uani d 1 4
loop_
    _atom_rho_multipole_atom_label
    _atom_rho_multipole_coeff_Pv
    _atom_rho_multipole_coeff_P00
    _atom_rho_multipole_coeff_P10
    _atom_rho_multipole_coeff_P11
    _atom_rho_multipole_coeff_P1-1
    _atom_rho_multipole_coeff_P20
    _atom_rho_multipole_coeff_P21
    _atom_rho_multipole_coeff_P2-1
    _atom_rho_multipole_coeff_P22
    _atom_rho_multipole_coeff_P2-2
    _atom_rho_multipole_coeff_P30
    _atom_rho_multipole_coeff_P31
    _atom_rho_multipole_coeff_P3-1
    _atom_rho_multipole_coeff_P32
    _atom_rho_multipole_coeff_P3-2
    _atom_rho_multipole_coeff_P33
    _atom_rho_multipole_coeff_P3-3
    _atom_rho_multipole_coeff_P40
    _atom_rho_multipole_coeff_P41
    _atom_rho_multipole_coeff_P4-1
    _atom_rho_multipole_coeff_P42
    _atom_rho_multipole_coeff_P4-2
    _atom_rho_multipole_coeff_P43
    _atom_rho_multipole_coeff_P4-3
    _atom_rho_multipole_coeff_P44
    _atom_rho_multipole_coeff_P4-4
    _atom_rho_multipole_kappa
    _atom_rho_multipole_kappa_prime0
    _atom_rho_multipole_kappa_prime1
    _atom_rho_multipole_kappa_prime2
    _atom_rho_multipole_kappa_prime3
    _atom_rho_multipole_kappa_prime4
    C2 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H2A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H2B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C3 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H3A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H3B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C5 3.9851 0 0 -0.0824 -0.0094 -0.1358 0 0 -0.0791 0.0201 0 -0.0538 -0.0063 0
                                                                               0
                                                                          0.2657
                                                                         -0.0167
                                                                          0.0163
                                                                               0
                                                                               0
                                                                         -0.0089
                                                                          0.0041
                                                                               0
                                                                               0
                                                                          0.0247
                                                                          0.0028
                                                                        1.016623
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    C6 3.9716 0 0 0.0117 0.0383 -0.1447 0 0 0.0015 -0.0224 0 0.0075 0.0255 0 0
                                                                          0.2238
                                                                          0.0024
                                                                          0.0214
                                                                               0
                                                                               0
                                                                          0.0044
                                                                         -0.0117
                                                                               0
                                                                               0
                                                                          0.0099
                                                                          0.0005
                                                                        1.016678
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H6 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0 0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C7 3.9618 0 0.038 0 0 0.0652 0 0 0.1561 0 -0.2179 0 0 0.1244 0 0 0 0.0155 0
                                                                               0
                                                                          0.0178
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0001
                                                                               0
                                                                        1.017274
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H7 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0 0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C8 3.9618 0 0.038 0 0 0.0652 0 0 0.1561 0 -0.2179 0 0 0.1244 0 0 0 0.0155 0
                                                                               0
                                                                          0.0178
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0001
                                                                               0
                                                                        1.017274
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H8 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0 0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C9 3.9716 0 0 0.0117 0.0383 -0.1447 0 0 0.0015 -0.0224 0 0.0075 0.0255 0 0
                                                                          0.2238
                                                                          0.0024
                                                                          0.0214
                                                                               0
                                                                               0
                                                                          0.0044
                                                                         -0.0117
                                                                               0
                                                                               0
                                                                          0.0099
                                                                          0.0005
                                                                        1.016678
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H9 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0 0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C10 3.9851 0 0 -0.0824 -0.0094 -0.1358 0 0 -0.0791 0.0201 0 -0.0538 -0.0063
                                                                               0
                                                                               0
                                                                          0.2657
                                                                         -0.0167
                                                                          0.0163
                                                                               0
                                                                               0
                                                                         -0.0089
                                                                          0.0041
                                                                               0
                                                                               0
                                                                          0.0247
                                                                          0.0028
                                                                        1.016623
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    C12 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H12A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H12B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C13 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H13A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H13B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C15 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H15A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H15B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C16 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H16A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H16B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C18 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H18A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H18B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C19 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H19A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H19B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C21 3.9851 0 0 -0.0824 -0.0094 -0.1358 0 0 -0.0791 0.0201 0 -0.0538 -0.0063
                                                                               0
                                                                               0
                                                                          0.2657
                                                                         -0.0167
                                                                          0.0163
                                                                               0
                                                                               0
                                                                         -0.0089
                                                                          0.0041
                                                                               0
                                                                               0
                                                                          0.0247
                                                                          0.0028
                                                                        1.016623
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    C22 3.9716 0 0 0.0117 0.0383 -0.1447 0 0 0.0015 -0.0224 0 0.0075 0.0255 0 0
                                                                          0.2238
                                                                          0.0024
                                                                          0.0214
                                                                               0
                                                                               0
                                                                          0.0044
                                                                         -0.0117
                                                                               0
                                                                               0
                                                                          0.0099
                                                                          0.0005
                                                                        1.016678
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H22 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C23 3.9618 0 0.038 0 0 0.0652 0 0 0.1561 0 -0.2179 0 0 0.1244 0 0 0 0.0155 0
                                                                               0
                                                                          0.0178
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0001
                                                                               0
                                                                        1.017274
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H23 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C24 3.9618 0 0.038 0 0 0.0652 0 0 0.1561 0 -0.2179 0 0 0.1244 0 0 0 0.0155 0
                                                                               0
                                                                          0.0178
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0001
                                                                               0
                                                                        1.017274
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H24 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C25 3.9716 0 0 0.0117 0.0383 -0.1447 0 0 0.0015 -0.0224 0 0.0075 0.0255 0 0
                                                                          0.2238
                                                                          0.0024
                                                                          0.0214
                                                                               0
                                                                               0
                                                                          0.0044
                                                                         -0.0117
                                                                               0
                                                                               0
                                                                          0.0099
                                                                          0.0005
                                                                        1.016678
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H25 0.991 0 0.1546 0 0 0.0629 0 0 0 0 0.0127 0 0 0 0 0 0 -0.002 0 0 0 0 0 0
                                                                               0
                                                                               0
                                                                         1.13642
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C26 3.9851 0 0 -0.0824 -0.0094 -0.1358 0 0 -0.0791 0.0201 0 -0.0538 -0.0063
                                                                               0
                                                                               0
                                                                          0.2657
                                                                         -0.0167
                                                                          0.0163
                                                                               0
                                                                               0
                                                                         -0.0089
                                                                          0.0041
                                                                               0
                                                                               0
                                                                          0.0247
                                                                          0.0028
                                                                        1.016623
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    C28 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H28A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H28B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    C29 3.9435 0 0 -0.0565 0.0017 0.0389 0 0 -0.0749 -0.0032 0 -0.1586 -0.1904 0
                                                                               0
                                                                          0.1947
                                                                         -0.0629
                                                                          0.0113
                                                                               0
                                                                               0
                                                                         -0.0327
                                                                           0.085
                                                                               0
                                                                               0
                                                                          0.0547
                                                                          0.0159
                                                                        1.006485
                                                                               1
                                                                               1
                                                                               1
                                                                               1
                                                                               1
    H29A 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    H29B 0.9869 0 0.1342 0 0 0.0587 0 0 0 0 0.0152 0 0 0 0 0 0 0.0022 0 0 0 0 0
                                                                               0
                                                                               0
                                                                               0
                                                                        1.138636
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
                                                                             1.2
    O1 6.187 0 -0.0928 0 0 -0.004 0 0 0.1139 0 -0.0376 0 0 -0.065 0 0 0 -0.0105
                                                                               0
                                                                               0
                                                                         -0.0131
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0002
                                                                               0
                                                                         0.99667
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
    O4 6.1656 0 0 -0.0409 -0.0776 0.0709 0 0 -0.0249 0.0465 0 -0.0099 -0.023 0 0
                                                                          0.0675
                                                                         -0.0052
                                                                          0.0027
                                                                               0
                                                                               0
                                                                          0.0004
                                                                         -0.0002
                                                                               0
                                                                               0
                                                                          0.0118
                                                                          0.0025
                                                                        0.999544
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
    O11 6.1656 0 0 -0.0409 -0.0776 0.0709 0 0 -0.0249 0.0465 0 -0.0099 -0.023 0
                                                                               0
                                                                          0.0675
                                                                         -0.0052
                                                                          0.0027
                                                                               0
                                                                               0
                                                                          0.0004
                                                                         -0.0002
                                                                               0
                                                                               0
                                                                          0.0118
                                                                          0.0025
                                                                        0.999544
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
    O14 6.187 0 -0.0928 0 0 -0.004 0 0 0.1139 0 -0.0376 0 0 -0.065 0 0 0 -0.0105
                                                                               0
                                                                               0
                                                                         -0.0131
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0002
                                                                               0
                                                                         0.99667
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
    O17 6.187 0 -0.0928 0 0 -0.004 0 0 0.1139 0 -0.0376 0 0 -0.065 0 0 0 -0.0105
                                                                               0
                                                                               0
                                                                         -0.0131
                                                                               0
                                                                               0
                                                                               0
                                                                          0.0002
                                                                               0
                                                                         0.99667
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
                                                                        1.161784
    O20 6.1656 0 0 -0.0409 -0.0776 0.0709 0 0 -0.0249 0.0465 0 -0.0099 -0.023 0
                                                                               0
                                                                          0.0675
                                                                         -0.0052
                                                                          0.0027
                                                                               0
                                                                               0
                                                                          0.0004
                                                                         -0.0002
                                                                               0
                                                                               0
                                                                          0.0118
                                                                          0.0025
                                                                        0.999544
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
    O27 6.1656 0 0 -0.0409 -0.0776 0.0709 0 0 -0.0249 0.0465 0 -0.0099 -0.023 0
                                                                               0
                                                                          0.0675
                                                                         -0.0052
                                                                          0.0027
                                                                               0
                                                                               0
                                                                          0.0004
                                                                         -0.0002
                                                                               0
                                                                               0
                                                                          0.0118
                                                                          0.0025
                                                                        0.999544
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
                                                                        1.195553
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C2 H2A 1_555 1_555 1.0962 yes
    C2 H2B 1_555 1_555 1.0962 yes
    C2 C3 1_555 1_555 1.5171(15) yes
    C2 O1 1_555 1_555 1.4095(13) yes
    C3 H3A 1_555 1_555 1.0963 yes
    C3 H3B 1_555 1_555 1.0963 yes
    C3 O4 1_555 1_555 1.4221(12) yes
    C5 C6 1_555 1_555 1.3885(15) yes
    C5 C10 1_555 1_555 1.4135(14) yes
    C5 O4 1_555 1_555 1.3577(12) yes
    C6 H6 1_555 1_555 1.0822 yes
    C6 C7 1_555 1_555 1.4033(15) yes
    C7 H7 1_555 1_555 1.0822 yes
    C7 C8 1_555 1_555 1.3827(16) yes
    C8 H8 1_555 1_555 1.0823 yes
    C8 C9 1_555 1_555 1.3966(16) yes
    C9 H9 1_555 1_555 1.0822 yes
    C9 C10 1_555 1_555 1.3896(15) yes
    C10 O11 1_555 1_555 1.3618(13) yes
    C12 H12A 1_555 1_555 1.0963 yes
    C12 H12B 1_555 1_555 1.0962 yes
    C12 C13 1_555 1_555 1.5120(17) yes
    C12 O11 1_555 1_555 1.4232(13) yes
    C13 H13A 1_555 1_555 1.0962 yes
    C13 H13B 1_555 1_555 1.0962 yes
    C13 O14 1_555 1_555 1.4105(15) yes
    C15 H15A 1_555 1_555 1.0963 yes
    C15 H15B 1_555 1_555 1.0962 yes
    C15 C16 1_555 1_555 1.4924(18) yes
    C15 O14 1_555 1_555 1.4248(16) yes
    C16 H16A 1_555 1_555 1.0962 yes
    C16 H16B 1_555 1_555 1.0963 yes
    C16 O17 1_555 1_555 1.4181(16) yes
    C18 H18A 1_555 1_555 1.0962 yes
    C18 H18B 1_555 1_555 1.0962 yes
    C18 C19 1_555 1_555 1.5015(17) yes
    C18 O17 1_555 1_555 1.4060(15) yes
    C19 H19A 1_555 1_555 1.0962 yes
    C19 H19B 1_555 1_555 1.0962 yes
    C19 O20 1_555 1_555 1.4270(13) yes
    C21 C22 1_555 1_555 1.3882(15) yes
    C21 C26 1_555 1_555 1.4184(14) yes
    C21 O20 1_555 1_555 1.3507(13) yes
    C22 H22 1_555 1_555 1.0822 yes
    C22 C23 1_555 1_555 1.3957(17) yes
    C23 H23 1_555 1_555 1.0823 yes
    C23 C24 1_555 1_555 1.3810(17) yes
    C24 H24 1_555 1_555 1.0823 yes
    C24 C25 1_555 1_555 1.3999(17) yes
    C25 H25 1_555 1_555 1.0823 yes
    C25 C26 1_555 1_555 1.3875(16) yes
    C26 O27 1_555 1_555 1.3589(13) yes
    C28 H28A 1_555 1_555 1.0963 yes
    C28 H28B 1_555 1_555 1.0962 yes
    C28 C29 1_555 1_555 1.5157(16) yes
    C28 O27 1_555 1_555 1.4258(12) yes
    C29 H29A 1_555 1_555 1.0963 yes
    C29 H29B 1_555 1_555 1.0962 yes
    C29 O1 1_555 1_555 1.4155(13) yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    H2A C2 H2B 1_555 1_555 1_555 108.58 yes
    H2A C2 C3 1_555 1_555 1_555 110.40 yes
    H2A C2 O1 1_555 1_555 1_555 110.73 yes
    H2B C2 C3 1_555 1_555 1_555 110.43 yes
    H2B C2 O1 1_555 1_555 1_555 110.62 yes
    C3 C2 O1 1_555 1_555 1_555 106.08(8) yes
    C2 C3 H3A 1_555 1_555 1_555 110.31 yes
    C2 C3 H3B 1_555 1_555 1_555 110.26 yes
    C2 C3 O4 1_555 1_555 1_555 106.52(8) yes
    H3A C3 H3B 1_555 1_555 1_555 108.67 yes
    H3A C3 O4 1_555 1_555 1_555 110.58 yes
    H3B C3 O4 1_555 1_555 1_555 110.49 yes
    C6 C5 C10 1_555 1_555 1_555 119.56(10) yes
    C6 C5 O4 1_555 1_555 1_555 124.93(9) yes
    C10 C5 O4 1_555 1_555 1_555 115.50(9) yes
    C5 C6 H6 1_555 1_555 1_555 120.20 yes
    C5 C6 C7 1_555 1_555 1_555 119.87(10) yes
    H6 C6 C7 1_555 1_555 1_555 119.93 yes
    C6 C7 H7 1_555 1_555 1_555 119.90 yes
    C6 C7 C8 1_555 1_555 1_555 120.38(10) yes
    H7 C7 C8 1_555 1_555 1_555 119.72 yes
    C7 C8 H8 1_555 1_555 1_555 119.93 yes
    C7 C8 C9 1_555 1_555 1_555 120.20(10) yes
    H8 C8 C9 1_555 1_555 1_555 119.87 yes
    C8 C9 H9 1_555 1_555 1_555 120.05 yes
    C8 C9 C10 1_555 1_555 1_555 119.90(10) yes
    H9 C9 C10 1_555 1_555 1_555 120.05 yes
    C5 C10 C9 1_555 1_555 1_555 120.06(10) yes
    C5 C10 O11 1_555 1_555 1_555 115.32(9) yes
    C9 C10 O11 1_555 1_555 1_555 124.61(9) yes
    H12A C12 H12B 1_555 1_555 1_555 108.44 yes
    H12A C12 C13 1_555 1_555 1_555 109.75 yes
    H12A C12 O11 1_555 1_555 1_555 110.28 yes
    H12B C12 C13 1_555 1_555 1_555 109.95 yes
    H12B C12 O11 1_555 1_555 1_555 110.44 yes
    C13 C12 O11 1_555 1_555 1_555 107.97(10) yes
    C12 C13 H13A 1_555 1_555 1_555 108.15 yes
    C12 C13 H13B 1_555 1_555 1_555 108.33 yes
    C12 C13 O14 1_555 1_555 1_555 115.39(10) yes
    H13A C13 H13B 1_555 1_555 1_555 107.46 yes
    H13A C13 O14 1_555 1_555 1_555 108.47 yes
    H13B C13 O14 1_555 1_555 1_555 108.76 yes
    H15A C15 H15B 1_555 1_555 1_555 108.18 yes
    H15A C15 C16 1_555 1_555 1_555 109.15 yes
    H15A C15 O14 1_555 1_555 1_555 109.71 yes
    H15B C15 C16 1_555 1_555 1_555 109.15 yes
    H15B C15 O14 1_555 1_555 1_555 109.80 yes
    C16 C15 O14 1_555 1_555 1_555 110.79(10) yes
    C15 C16 H16A 1_555 1_555 1_555 109.56 yes
    C15 C16 H16B 1_555 1_555 1_555 109.48 yes
    C15 C16 O17 1_555 1_555 1_555 110.05(11) yes
    H16A C16 H16B 1_555 1_555 1_555 108.31 yes
    H16A C16 O17 1_555 1_555 1_555 109.65 yes
    H16B C16 O17 1_555 1_555 1_555 109.76 yes
    H18A C18 H18B 1_555 1_555 1_555 108.23 yes
    H18A C18 C19 1_555 1_555 1_555 109.50 yes
    H18A C18 O17 1_555 1_555 1_555 109.79 yes
    H18B C18 C19 1_555 1_555 1_555 109.34 yes
    H18B C18 O17 1_555 1_555 1_555 109.58 yes
    C19 C18 O17 1_555 1_555 1_555 110.36(10) yes
    C18 C19 H19A 1_555 1_555 1_555 110.27 yes
    C18 C19 H19B 1_555 1_555 1_555 110.20 yes
    C18 C19 O20 1_555 1_555 1_555 106.59(9) yes
    H19A C19 H19B 1_555 1_555 1_555 108.69 yes
    H19A C19 O20 1_555 1_555 1_555 110.56 yes
    H19B C19 O20 1_555 1_555 1_555 110.53 yes
    C22 C21 C26 1_555 1_555 1_555 119.50(10) yes
    C22 C21 O20 1_555 1_555 1_555 125.01(10) yes
    C26 C21 O20 1_555 1_555 1_555 115.49(9) yes
    C21 C22 H22 1_555 1_555 1_555 119.95 yes
    C21 C22 C23 1_555 1_555 1_555 120.17(10) yes
    H22 C22 C23 1_555 1_555 1_555 119.88 yes
    C22 C23 H23 1_555 1_555 1_555 119.83 yes
    C22 C23 C24 1_555 1_555 1_555 120.58(11) yes
    H23 C23 C24 1_555 1_555 1_555 119.59 yes
    C23 C24 H24 1_555 1_555 1_555 120.11 yes
    C23 C24 C25 1_555 1_555 1_555 119.78(11) yes
    H24 C24 C25 1_555 1_555 1_555 120.10 yes
    C24 C25 H25 1_555 1_555 1_555 119.81 yes
    C24 C25 C26 1_555 1_555 1_555 120.41(11) yes
    H25 C25 C26 1_555 1_555 1_555 119.78 yes
    C21 C26 C25 1_555 1_555 1_555 119.56(10) yes
    C21 C26 O27 1_555 1_555 1_555 115.11(9) yes
    C25 C26 O27 1_555 1_555 1_555 125.33(10) yes
    H28A C28 H28B 1_555 1_555 1_555 108.47 yes
    H28A C28 C29 1_555 1_555 1_555 109.61 yes
    H28A C28 O27 1_555 1_555 1_555 110.23 yes
    H28B C28 C29 1_555 1_555 1_555 109.93 yes
    H28B C28 O27 1_555 1_555 1_555 110.36 yes
    C29 C28 O27 1_555 1_555 1_555 108.23(9) yes
    C28 C29 H29A 1_555 1_555 1_555 108.84 yes
    C28 C29 H29B 1_555 1_555 1_555 109.19 yes
    C28 C29 O1 1_555 1_555 1_555 111.98(9) yes
    H29A C29 H29B 1_555 1_555 1_555 107.85 yes
    H29A C29 O1 1_555 1_555 1_555 109.19 yes
    H29B C29 O1 1_555 1_555 1_555 109.72 yes
    C2 O1 C29 1_555 1_555 1_555 115.34(8) yes
    C3 O4 C5 1_555 1_555 1_555 117.24(8) yes
    C10 O11 C12 1_555 1_555 1_555 117.56(8) yes
    C13 O14 C15 1_555 1_555 1_555 113.69(9) yes
    C16 O17 C18 1_555 1_555 1_555 111.43(10) yes
    C19 O20 C21 1_555 1_555 1_555 117.68(9) yes
    C26 O27 C28 1_555 1_555 1_555 117.51(9) yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    H2A C2 C3 H3A 1_555 1_555 1_555 1_555 63.05 yes
    H2A C2 C3 H3B 1_555 1_555 1_555 1_555 -176.92 yes
    H2A C2 C3 O4 1_555 1_555 1_555 1_555 -57.00 yes
    H2A C2 O1 C29 1_555 1_555 1_555 1_555 68.75 yes
    H2B C2 C3 H3A 1_555 1_555 1_555 1_555 -176.87 yes
    H2B C2 C3 H3B 1_555 1_555 1_555 1_555 -56.83 yes
    H2B C2 C3 O4 1_555 1_555 1_555 1_555 63.08 yes
    H2B C2 O1 C29 1_555 1_555 1_555 1_555 -51.67 yes
    O1 C2 C3 H3A 1_555 1_555 1_555 1_555 -56.97 yes
    O1 C2 C3 H3B 1_555 1_555 1_555 1_555 63.07 yes
    C3 C2 O1 C29 1_555 1_555 1_555 1_555 -171.45(12) yes
    O1 C2 C3 O4 1_555 1_555 1_555 1_555 -177.02(11) yes
    C2 C3 O4 C5 1_555 1_555 1_555 1_555 -178.27(12) yes
    H3A C3 O4 C5 1_555 1_555 1_555 1_555 61.85 yes
    H3B C3 O4 C5 1_555 1_555 1_555 1_555 -58.50 yes
    C10 C5 C6 H6 1_555 1_555 1_555 1_555 179.91(16) yes
    C10 C5 C6 C7 1_555 1_555 1_555 1_555 -0.19(10) yes
    C6 C5 C10 C9 1_555 1_555 1_555 1_555 1.44(10) yes
    C6 C5 C10 O11 1_555 1_555 1_555 1_555 -178.08(14) yes
    C6 C5 O4 C3 1_555 1_555 1_555 1_555 -4.01(10) yes
    O4 C5 C6 H6 1_555 1_555 1_555 1_555 -0.88 yes
    O4 C5 C6 C7 1_555 1_555 1_555 1_555 179.03(16) yes
    C10 C5 O4 C3 1_555 1_555 1_555 1_555 175.23(13) yes
    O4 C5 C10 C9 1_555 1_555 1_555 1_555 -177.85(14) yes
    O4 C5 C10 O11 1_555 1_555 1_555 1_555 2.63(8) yes
    C5 C6 C7 H7 1_555 1_555 1_555 1_555 178.98 yes
    C5 C6 C7 C8 1_555 1_555 1_555 1_555 -1.08(10) yes
    H6 C6 C7 H7 1_555 1_555 1_555 1_555 -1.12 yes
    H6 C6 C7 C8 1_555 1_555 1_555 1_555 178.82 yes
    C6 C7 C8 H8 1_555 1_555 1_555 1_555 -178.94 yes
    C6 C7 C8 C9 1_555 1_555 1_555 1_555 1.11(11) yes
    H7 C7 C8 H8 1_555 1_555 1_555 1_555 1.00 yes
    H7 C7 C8 C9 1_555 1_555 1_555 1_555 -178.95 yes
    C7 C8 C9 H9 1_555 1_555 1_555 1_555 -179.89(17) yes
    C7 C8 C9 C10 1_555 1_555 1_555 1_555 0.15(11) yes
    H8 C8 C9 H9 1_555 1_555 1_555 1_555 0.15(10) yes
    H8 C8 C9 C10 1_555 1_555 1_555 1_555 -179.80(17) yes
    C8 C9 C10 C5 1_555 1_555 1_555 1_555 -1.42(10) yes
    C8 C9 C10 O11 1_555 1_555 1_555 1_555 178.05(17) yes
    H9 C9 C10 C5 1_555 1_555 1_555 1_555 178.62 yes
    H9 C9 C10 O11 1_555 1_555 1_555 1_555 -1.91 yes
    C5 C10 O11 C12 1_555 1_555 1_555 1_555 -160.57(13) yes
    C9 C10 O11 C12 1_555 1_555 1_555 1_555 19.94(10) yes
    H12A C12 C13 H13A 1_555 1_555 1_555 1_555 177.62 yes
    H12A C12 C13 H13B 1_555 1_555 1_555 1_555 -66.19 yes
    H12A C12 C13 O14 1_555 1_555 1_555 1_555 55.97 yes
    H12A C12 O11 C10 1_555 1_555 1_555 1_555 56.09 yes
    H12B C12 C13 H13A 1_555 1_555 1_555 1_555 -63.17 yes
    H12B C12 C13 H13B 1_555 1_555 1_555 1_555 53.01 yes
    H12B C12 C13 O14 1_555 1_555 1_555 1_555 175.18 yes
    H12B C12 O11 C10 1_555 1_555 1_555 1_555 -63.75 yes
    C13 C12 O11 C10 1_555 1_555 1_555 1_555 176.00(13) yes
    O11 C12 C13 H13A 1_555 1_555 1_555 1_555 57.38 yes
    O11 C12 C13 H13B 1_555 1_555 1_555 1_555 173.57 yes
    O11 C12 C13 O14 1_555 1_555 1_555 1_555 -64.27(11) yes
    C12 C13 O14 C15 1_555 1_555 1_555 1_555 77.86(12) yes
    H13A C13 O14 C15 1_555 1_555 1_555 1_555 -43.62 yes
    H13B C13 O14 C15 1_555 1_555 1_555 1_555 -160.21 yes
    H15A C15 C16 H16A 1_555 1_555 1_555 1_555 -46.32 yes
    H15A C15 C16 H16B 1_555 1_555 1_555 1_555 72.32 yes
    H15A C15 C16 O17 1_555 1_555 1_555 1_555 -166.96 yes
    H15A C15 O14 C13 1_555 1_555 1_555 1_555 34.32 yes
    H15B C15 C16 H16A 1_555 1_555 1_555 1_555 71.73 yes
    H15B C15 C16 H16B 1_555 1_555 1_555 1_555 -169.63 yes
    H15B C15 C16 O17 1_555 1_555 1_555 1_555 -48.91 yes
    H15B C15 O14 C13 1_555 1_555 1_555 1_555 -84.44 yes
    C16 C15 O14 C13 1_555 1_555 1_555 1_555 154.91(14) yes
    O14 C15 C16 H16A 1_555 1_555 1_555 1_555 -167.24 yes
    O14 C15 C16 H16B 1_555 1_555 1_555 1_555 -48.60 yes
    O14 C15 C16 O17 1_555 1_555 1_555 1_555 72.12(12) yes
    C15 C16 O17 C18 1_555 1_555 1_555 1_555 -179.38(14) yes
    H16A C16 O17 C18 1_555 1_555 1_555 1_555 60.04(11) yes
    H16B C16 O17 C18 1_555 1_555 1_555 1_555 -58.83 yes
    H18A C18 C19 H19A 1_555 1_555 1_555 1_555 -47.69 yes
    H18A C18 C19 H19B 1_555 1_555 1_555 1_555 72.30 yes
    H18A C18 C19 O20 1_555 1_555 1_555 1_555 -167.74 yes
    H18A C18 O17 C16 1_555 1_555 1_555 1_555 92.57 yes
    H18B C18 C19 H19A 1_555 1_555 1_555 1_555 70.74 yes
    H18B C18 C19 H19B 1_555 1_555 1_555 1_555 -169.27 yes
    H18B C18 C19 O20 1_555 1_555 1_555 1_555 -49.31 yes
    H18B C18 O17 C16 1_555 1_555 1_555 1_555 -26.18 yes
    C19 C18 O17 C16 1_555 1_555 1_555 1_555 -146.64(14) yes
    O17 C18 C19 H19A 1_555 1_555 1_555 1_555 -168.66 yes
    O17 C18 C19 H19B 1_555 1_555 1_555 1_555 -48.67 yes
    O17 C18 C19 O20 1_555 1_555 1_555 1_555 71.29(11) yes
    C18 C19 O20 C21 1_555 1_555 1_555 1_555 174.35(13) yes
    H19A C19 O20 C21 1_555 1_555 1_555 1_555 54.49 yes
    H19B C19 O20 C21 1_555 1_555 1_555 1_555 -65.90 yes
    C26 C21 C22 H22 1_555 1_555 1_555 1_555 -179.44 yes
    C26 C21 C22 C23 1_555 1_555 1_555 1_555 0.42(10) yes
    C22 C21 C26 C25 1_555 1_555 1_555 1_555 -1.08(10) yes
    C22 C21 C26 O27 1_555 1_555 1_555 1_555 177.96(15) yes
    C22 C21 O20 C19 1_555 1_555 1_555 1_555 -4.50(10) yes
    O20 C21 C22 H22 1_555 1_555 1_555 1_555 -0.55 yes
    O20 C21 C22 C23 1_555 1_555 1_555 1_555 179.31(17) yes
    C26 C21 O20 C19 1_555 1_555 1_555 1_555 174.42(14) yes
    O20 C21 C26 C25 1_555 1_555 1_555 1_555 179.93(15) yes
    O20 C21 C26 O27 1_555 1_555 1_555 1_555 -1.03(9) yes
    C21 C22 C23 H23 1_555 1_555 1_555 1_555 -179.90(18) yes
    C21 C22 C23 C24 1_555 1_555 1_555 1_555 0.29(11) yes
    H22 C22 C23 H23 1_555 1_555 1_555 1_555 -0.04(10) yes
    H22 C22 C23 C24 1_555 1_555 1_555 1_555 -179.85(18) yes
    C22 C23 C24 H24 1_555 1_555 1_555 1_555 179.75(18) yes
    C22 C23 C24 C25 1_555 1_555 1_555 1_555 -0.35(11) yes
    H23 C23 C24 H24 1_555 1_555 1_555 1_555 -0.05(10) yes
    H23 C23 C24 C25 1_555 1_555 1_555 1_555 179.84(18) yes
    C23 C24 C25 H25 1_555 1_555 1_555 1_555 179.62(18) yes
    C23 C24 C25 C26 1_555 1_555 1_555 1_555 -0.32(11) yes
    H24 C24 C25 H25 1_555 1_555 1_555 1_555 -0.48(10) yes
    H24 C24 C25 C26 1_555 1_555 1_555 1_555 179.58(18) yes
    C24 C25 C26 C21 1_555 1_555 1_555 1_555 1.03(10) yes
    C24 C25 C26 O27 1_555 1_555 1_555 1_555 -177.91(17) yes
    H25 C25 C26 C21 1_555 1_555 1_555 1_555 -178.92 yes
    H25 C25 C26 O27 1_555 1_555 1_555 1_555 2.15 yes
    C21 C26 O27 C28 1_555 1_555 1_555 1_555 175.91(13) yes
    C25 C26 O27 C28 1_555 1_555 1_555 1_555 -5.11(10) yes
    H28A C28 C29 H29A 1_555 1_555 1_555 1_555 156.43 yes
    H28A C28 C29 H29B 1_555 1_555 1_555 1_555 -86.08 yes
    H28A C28 C29 O1 1_555 1_555 1_555 1_555 35.63 yes
    H28A C28 O27 C26 1_555 1_555 1_555 1_555 61.37 yes
    H28B C28 C29 H29A 1_555 1_555 1_555 1_555 -84.43 yes
    H28B C28 C29 H29B 1_555 1_555 1_555 1_555 33.06 yes
    H28B C28 C29 O1 1_555 1_555 1_555 1_555 154.77 yes
    H28B C28 O27 C26 1_555 1_555 1_555 1_555 -58.42 yes
    C29 C28 O27 C26 1_555 1_555 1_555 1_555 -178.76(12) yes
    O27 C28 C29 H29A 1_555 1_555 1_555 1_555 36.17 yes
    O27 C28 C29 H29B 1_555 1_555 1_555 1_555 153.66 yes
    O27 C28 C29 O1 1_555 1_555 1_555 1_555 -84.63(10) yes
    C28 C29 O1 C2 1_555 1_555 1_555 1_555 99.84(11) yes
    H29A C29 O1 C2 1_555 1_555 1_555 1_555 -20.76 yes
    H29B C29 O1 C2 1_555 1_555 1_555 1_555 -138.75 yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    C2 H2A O11 1_655 1.0963 2.8454 3.8410(14) 151.0 yes
    C6 H6 O1 3_766 1.0823 2.5680 3.5631(13) 152.5 yes
    C7 H7 O27 3_666 1.0823 3.2339 4.2104(14) 150.6 yes
    C13 H13B O14 3_576 1.0963 3.2577 4.3405(15) 169.6 yes
    C16 H16A O17 1_655 1.0962 3.2074 4.2956(16) 171.9 yes
    C19 H19B O20 1_455 1.0963 3.0113 4.0769(14) 164.1 yes
    C29 H29A O17 1_655 1.0963 2.8512 3.9393(15) 171.8 yes
    C29 H29B O1 1_655 1.0962 3.4243 4.4459(14) 155.6 yes
data_IAM
_database_code_depnum_ccdc_archive 'CCDC 1565414'
_chemical_name_systematic
;
Dibenzo[b,k][1,4,7,10,13,16,19]heptaoxacyclohenicosa-2,11-diene
;
_chemical_name_common     dibenzo-21-crown-7
_chemical_formula_moiety     'C22 H28 O7'
_chemical_formula_sum     'C22 H28 O7'
_chemical_formula_iupac     'C22 H28 O7'
_chemical_formula_weight     404.44
_chemical_melting_point     388
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/c'
_space_group_name_Hall     '-P 2ybc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     4.98010(10)
_cell_length_b     17.4771(2)
_cell_length_c     23.1000(2)
_cell_angle_alpha     90
_cell_angle_beta     94.1240(10)
_cell_angle_gamma     90
_cell_volume     2005.37(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7438
_cell_measurement_theta_min     2.5140
_cell_measurement_theta_max     73.5090
_cell_measurement_temperature     150.00(10)
_exptl_crystal_description     shard
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.738
_exptl_crystal_size_mid     0.138
_exptl_crystal_size_min     0.075
_exptl_crystal_density_diffrn     1.340
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     864
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    0 1 -15 0.0324
    -3 -2 1 0.3787
    3 2 -1 0.3315
    0 -2 15 0.0447
    0 -11 -1 0.0594
    0 2 15 0.0361
    -1 -2 15 0.1083
    0 -8 -11 0.0451
    0 4 -14 0.0357
    1 -10 6 0.1033
    0 11 2 0.0773
    1 -9 -8 0.1072
    1 11 -2 0.1186
    0 -3 14 0.0365
_exptl_absorpt_coefficient_mu     0.823
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min     0.598
_exptl_absorpt_correction_T_max     1.000
_diffrn_ambient_temperature     150.00(10)
_diffrn_radiation_type     'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type     'Agilent SuperNova (Single Source)'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     10.5435
_diffrn_reflns_number     13236
_diffrn_reflns_av_R_equivalents     0.0177
_diffrn_reflns_theta_min     3.174
_diffrn_reflns_theta_max     73.657
_diffrn_reflns_theta_full     67.500
_diffrn_measured_fraction_theta_max     0.970
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -21
_diffrn_reflns_limit_k_max     21
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     28
_refine_special_details
;
All hydrogen atoms were refined with standard riding models
(d = 0.99 Å for methylene groups, d = 0.95 Å for aromatics)
and Uiso(H) = 1.2 × Ueq(C).
;
_reflns_number_total     3925
_reflns_number_gt     3559
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0417
_refine_ls_R_factor_gt     0.0378
_refine_ls_wR_factor_gt     0.0997
_refine_ls_wR_factor_ref     0.1029
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_restrained_S_all     1.048
_refine_ls_number_reflns     3925
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0497P)²+0.7337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary     .
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.389
_refine_diff_density_min     -0.283
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    C C2 1.0441(3) 0.65491(8) 0.55310(6) 0.0297(3) Uani d 1 . .
    H H2A 1.144473 0.699349 0.539126 0.036 Uiso calc 1 . .
    H H2B 0.933591 0.672147 0.584572 0.036 Uiso calc 1 . .
    C C3 0.8681(3) 0.61985(7) 0.50392(6) 0.0284(3) Uani d 1 . .
    H H3A 0.979783 0.600009 0.473489 0.034 Uiso calc 1 . .
    H H3B 0.760709 0.577146 0.518369 0.034 Uiso calc 1 . .
    C C5 0.5116(2) 0.66076(7) 0.43693(5) 0.0263(3) Uani d 1 . .
    C C6 0.4900(3) 0.58992(8) 0.41022(6) 0.0296(3) Uani d 1 . .
    H H6 0.611055 0.549979 0.422126 0.036 Uiso calc 1 . .
    C C7 0.2897(3) 0.57723(8) 0.36571(6) 0.0330(3) Uani d 1 . .
    H H7 0.277119 0.528863 0.346947 0.040 Uiso calc 1 . .
    C C8 0.1107(3) 0.63442(8) 0.34888(6) 0.0333(3) Uani d 1 . .
    H H8 -0.026797 0.625078 0.319046 0.040 Uiso calc 1 . .
    C C9 0.1303(3) 0.70585(8) 0.37543(6) 0.0312(3) Uani d 1 . .
    H H9 0.006182 0.745160 0.363804 0.037 Uiso calc 1 . .
    C C10 0.3313(3) 0.71958(7) 0.41884(5) 0.0272(3) Uani d 1 . .
    C C12 0.1548(3) 0.84138(8) 0.44420(6) 0.0354(3) Uani d 1 . .
    H H12A -0.006134 0.817332 0.459237 0.042 Uiso calc 1 . .
    H H12B 0.109109 0.857535 0.403608 0.042 Uiso calc 1 . .
    C C13 0.2412(3) 0.90949(8) 0.48085(6) 0.0400(3) Uani d 1 . .
    H H13A 0.406919 0.930919 0.465993 0.048 Uiso calc 1 . .
    H H13B 0.099447 0.949141 0.475868 0.048 Uiso calc 1 . .
    C C15 0.5467(3) 0.85913(10) 0.55533(7) 0.0431(4) Uani d 1 . .
    H H15A 0.680158 0.878400 0.529116 0.052 Uiso calc 1 . .
    H H15B 0.529938 0.803124 0.549722 0.052 Uiso calc 1 . .
    C C16 0.6416(3) 0.87554(9) 0.61641(7) 0.0418(4) Uani d 1 . .
    H H16A 0.833382 0.860914 0.623103 0.050 Uiso calc 1 . .
    H H16B 0.626119 0.931038 0.624099 0.050 Uiso calc 1 . .
    C C18 0.5696(3) 0.84884(9) 0.71328(7) 0.0413(3) Uani d 1 . .
    H H18A 0.462399 0.891458 0.727912 0.050 Uiso calc 1 . .
    H H18B 0.761253 0.864425 0.716177 0.050 Uiso calc 1 . .
    C C19 0.5352(3) 0.77915(8) 0.74954(6) 0.0343(3) Uani d 1 . .
    H H19A 0.558938 0.792103 0.791319 0.041 Uiso calc 1 . .
    H H19B 0.353259 0.757138 0.741314 0.041 Uiso calc 1 . .
    C C21 0.7615(3) 0.66002(7) 0.76567(6) 0.0284(3) Uani d 1 . .
    C C22 0.6198(3) 0.64255(8) 0.81321(6) 0.0326(3) Uani d 1 . .
    H H22 0.494445 0.678260 0.826614 0.039 Uiso calc 1 . .
    C C23 0.6602(3) 0.57274(8) 0.84152(6) 0.0362(3) Uani d 1 . .
    H H23 0.561808 0.561065 0.874138 0.043 Uiso calc 1 . .
    C C24 0.8411(3) 0.52054(8) 0.82273(6) 0.0363(3) Uani d 1 . .
    H H24 0.867921 0.473103 0.842373 0.044 Uiso calc 1 . .
    C C25 0.9854(3) 0.53739(8) 0.77473(6) 0.0329(3) Uani d 1 . .
    H H25 1.111404 0.501449 0.761901 0.039 Uiso calc 1 . .
    C C26 0.9459(2) 0.60618(7) 0.74572(6) 0.0283(3) Uani d 1 . .
    C C28 1.2710(2) 0.57773(8) 0.67757(6) 0.0290(3) Uani d 1 . .
    H H28A 1.191303 0.527226 0.667225 0.035 Uiso calc 1 . .
    H H28B 1.416418 0.570221 0.708571 0.035 Uiso calc 1 . .
    C C29 1.3829(3) 0.61383(8) 0.62507(6) 0.0316(3) Uani d 1 . .
    H H29A 1.390228 0.670029 0.630294 0.038 Uiso calc 1 . .
    H H29B 1.568907 0.595295 0.621641 0.038 Uiso calc 1 . .
    O O1 1.2240(2) 0.59634(6) 0.57316(4) 0.0395(3) Uani d 1 . .
    O O4 0.69569(18) 0.67957(5) 0.48126(4) 0.0302(2) Uani d 1 . .
    O O11 0.37362(19) 0.78814(5) 0.44656(4) 0.0323(2) Uani d 1 . .
    O O14 0.2914(2) 0.89471(6) 0.54092(4) 0.0422(3) Uani d 1 . .
    O O17 0.4851(2) 0.83391(6) 0.65474(5) 0.0439(3) Uani d 1 . .
    O O20 0.7371(2) 0.72584(5) 0.73445(4) 0.0354(2) Uani d 1 . .
    O O27 1.06917(19) 0.62778(5) 0.69739(4) 0.0331(2) Uani d 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C2 H2A . 0.9900 yes
    C2 H2B . 0.9900 yes
    C2 C3 . 1.5138(18) yes
    C2 O1 . 1.4160(16) yes
    C3 H3A . 0.9900 yes
    C3 H3B . 0.9900 yes
    C3 O4 . 1.4267(15) yes
    C5 C6 . 1.3841(18) yes
    C5 C10 . 1.4085(18) yes
    C5 O4 . 1.3646(15) yes
    C6 H6 . 0.9500 yes
    C6 C7 . 1.3977(19) yes
    C7 H7 . 0.9500 yes
    C7 C8 . 1.377(2) yes
    C8 H8 . 0.9500 yes
    C8 C9 . 1.391(2) yes
    C9 H9 . 0.9500 yes
    C9 C10 . 1.3858(19) yes
    C10 O11 . 1.3678(16) yes
    C12 H12A . 0.9900 yes
    C12 H12B . 0.9900 yes
    C12 C13 . 1.505(2) yes
    C12 O11 . 1.4308(15) yes
    C13 H13A . 0.9900 yes
    C13 H13B . 0.9900 yes
    C13 O14 . 1.4159(18) yes
    C15 H15A . 0.9900 yes
    C15 H15B . 0.9900 yes
    C15 C16 . 1.483(2) yes
    C15 O14 . 1.4328(19) yes
    C16 H16A . 0.9900 yes
    C16 H16B . 0.9900 yes
    C16 O17 . 1.4214(19) yes
    C18 H18A . 0.9900 yes
    C18 H18B . 0.9900 yes
    C18 C19 . 1.495(2) yes
    C18 O17 . 1.4114(18) yes
    C19 H19A . 0.9900 yes
    C19 H19B . 0.9900 yes
    C19 O20 . 1.4321(16) yes
    C21 C22 . 1.3817(19) yes
    C21 C26 . 1.4151(18) yes
    C21 O20 . 1.3585(16) yes
    C22 H22 . 0.9500 yes
    C22 C23 . 1.392(2) yes
    C23 H23 . 0.9500 yes
    C23 C24 . 1.374(2) yes
    C24 H24 . 0.9500 yes
    C24 C25 . 1.395(2) yes
    C25 H25 . 0.9500 yes
    C25 C26 . 1.3834(19) yes
    C26 O27 . 1.3654(16) yes
    C28 H28A . 0.9900 yes
    C28 H28B . 0.9900 yes
    C28 C29 . 1.5087(19) yes
    C28 O27 . 1.4321(15) yes
    C29 H29A . 0.9900 yes
    C29 H29B . 0.9900 yes
    C29 O1 . 1.4216(16) yes
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    H2A C2 H2B . . 108.7 yes
    C3 C2 H2A . . 110.6 yes
    C3 C2 H2B . . 110.6 yes
    O1 C2 H2A . . 110.6 yes
    O1 C2 H2B . . 110.6 yes
    O1 C2 C3 . . 105.76(10) yes
    C2 C3 H3A . . 110.5 yes
    C2 C3 H3B . . 110.5 yes
    H3A C3 H3B . . 108.7 yes
    O4 C3 C2 . . 106.26(10) yes
    O4 C3 H3A . . 110.5 yes
    O4 C3 H3B . . 110.5 yes
    C6 C5 C10 . . 119.54(12) yes
    O4 C5 C6 . . 125.21(12) yes
    O4 C5 C10 . . 115.24(11) yes
    C5 C6 H6 . . 120.1 yes
    C5 C6 C7 . . 119.89(12) yes
    C7 C6 H6 . . 120.1 yes
    C6 C7 H7 . . 119.8 yes
    C8 C7 C6 . . 120.39(13) yes
    C8 C7 H7 . . 119.8 yes
    C7 C8 H8 . . 119.9 yes
    C7 C8 C9 . . 120.23(12) yes
    C9 C8 H8 . . 119.9 yes
    C8 C9 H9 . . 120.0 yes
    C10 C9 C8 . . 119.91(12) yes
    C10 C9 H9 . . 120.0 yes
    C9 C10 C5 . . 120.01(12) yes
    O11 C10 C5 . . 115.27(11) yes
    O11 C10 C9 . . 124.71(12) yes
    H12A C12 H12B . . 108.4 yes
    C13 C12 H12A . . 110.1 yes
    C13 C12 H12B . . 110.1 yes
    O11 C12 H12A . . 110.1 yes
    O11 C12 H12B . . 110.1 yes
    O11 C12 C13 . . 107.87(12) yes
    C12 C13 H13A . . 108.4 yes
    C12 C13 H13B . . 108.4 yes
    H13A C13 H13B . . 107.5 yes
    O14 C13 C12 . . 115.47(12) yes
    O14 C13 H13A . . 108.4 yes
    O14 C13 H13B . . 108.4 yes
    H15A C15 H15B . . 108.1 yes
    C16 C15 H15A . . 109.5 yes
    C16 C15 H15B . . 109.5 yes
    O14 C15 H15A . . 109.5 yes
    O14 C15 H15B . . 109.5 yes
    O14 C15 C16 . . 110.73(12) yes
    C15 C16 H16A . . 109.7 yes
    C15 C16 H16B . . 109.7 yes
    H16A C16 H16B . . 108.2 yes
    O17 C16 C15 . . 109.99(13) yes
    O17 C16 H16A . . 109.7 yes
    O17 C16 H16B . . 109.7 yes
    H18A C18 H18B . . 108.1 yes
    C19 C18 H18A . . 109.6 yes
    C19 C18 H18B . . 109.6 yes
    O17 C18 H18A . . 109.6 yes
    O17 C18 H18B . . 109.6 yes
    O17 C18 C19 . . 110.35(12) yes
    C18 C19 H19A . . 110.4 yes
    C18 C19 H19B . . 110.4 yes
    H19A C19 H19B . . 108.6 yes
    O20 C19 C18 . . 106.42(12) yes
    O20 C19 H19A . . 110.4 yes
    O20 C19 H19B . . 110.4 yes
    C22 C21 C26 . . 119.51(12) yes
    O20 C21 C22 . . 125.29(12) yes
    O20 C21 C26 . . 115.20(12) yes
    C21 C22 H22 . . 119.9 yes
    C21 C22 C23 . . 120.14(13) yes
    C23 C22 H22 . . 119.9 yes
    C22 C23 H23 . . 119.7 yes
    C24 C23 C22 . . 120.62(13) yes
    C24 C23 H23 . . 119.7 yes
    C23 C24 H24 . . 120.1 yes
    C23 C24 C25 . . 119.86(13) yes
    C25 C24 H24 . . 120.1 yes
    C24 C25 H25 . . 119.8 yes
    C26 C25 C24 . . 120.31(13) yes
    C26 C25 H25 . . 119.8 yes
    C25 C26 C21 . . 119.55(13) yes
    O27 C26 C21 . . 115.01(12) yes
    O27 C26 C25 . . 125.43(12) yes
    H28A C28 H28B . . 108.4 yes
    C29 C28 H28A . . 110.1 yes
    C29 C28 H28B . . 110.1 yes
    O27 C28 H28A . . 110.1 yes
    O27 C28 H28B . . 110.1 yes
    O27 C28 C29 . . 108.05(11) yes
    C28 C29 H29A . . 109.2 yes
    C28 C29 H29B . . 109.2 yes
    H29A C29 H29B . . 107.9 yes
    O1 C29 C28 . . 111.89(11) yes
    O1 C29 H29A . . 109.2 yes
    O1 C29 H29B . . 109.2 yes
    C2 O1 C29 . . 114.92(10) yes
    C5 O4 C3 . . 116.94(10) yes
    C10 O11 C12 . . 117.42(10) yes
    C13 O14 C15 . . 113.46(11) yes
    C18 O17 C16 . . 111.29(12) yes
    C21 O20 C19 . . 117.34(11) yes
    C26 O27 C28 . . 117.35(10) yes
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C2 C3 O4 C5 . . . . -178.30(10) yes
    C3 C2 O1 C29 . . . . -171.31(11) yes
    C5 C6 C7 C8 . . . . -1.1(2) yes
    C5 C10 O11 C12 . . . . -160.54(11) yes
    C6 C5 C10 C9 . . . . 1.36(19) yes
    C6 C5 C10 O11 . . . . -178.08(11) yes
    C6 C5 O4 C3 . . . . -3.98(18) yes
    C6 C7 C8 C9 . . . . 1.1(2) yes
    C7 C8 C9 C10 . . . . 0.2(2) yes
    C8 C9 C10 C5 . . . . -1.4(2) yes
    C8 C9 C10 O11 . . . . 177.99(12) yes
    C9 C10 O11 C12 . . . . 20.06(18) yes
    C10 C5 C6 C7 . . . . -0.11(19) yes
    C10 C5 O4 C3 . . . . 175.18(11) yes
    C12 C13 O14 C15 . . . . 78.08(17) yes
    C13 C12 O11 C10 . . . . 176.07(11) yes
    C15 C16 O17 C18 . . . . -179.56(12) yes
    C16 C15 O14 C13 . . . . 155.01(14) yes
    C18 C19 O20 C21 . . . . 174.35(11) yes
    C19 C18 O17 C16 . . . . -146.68(13) yes
    C21 C22 C23 C24 . . . . 0.1(2) yes
    C21 C26 O27 C28 . . . . 175.96(11) yes
    C22 C21 C26 C25 . . . . -1.16(19) yes
    C22 C21 C26 O27 . . . . 177.94(11) yes
    C22 C21 O20 C19 . . . . -4.54(19) yes
    C22 C23 C24 C25 . . . . -0.2(2) yes
    C23 C24 C25 C26 . . . . -0.4(2) yes
    C24 C25 C26 C21 . . . . 1.10(19) yes
    C24 C25 C26 O27 . . . . -177.90(12) yes
    C25 C26 O27 C28 . . . . -5.00(18) yes
    C26 C21 C22 C23 . . . . 0.55(19) yes
    C26 C21 O20 C19 . . . . 174.39(11) yes
    C28 C29 O1 C2 . . . . 100.04(14) yes
    C29 C28 O27 C26 . . . . -178.62(10) yes
    O1 C2 C3 O4 . . . . -176.91(10) yes
    O4 C5 C6 C7 . . . . 179.02(12) yes
    O4 C5 C10 C9 . . . . -177.86(11) yes
    O4 C5 C10 O11 . . . . 2.71(16) yes
    O11 C12 C13 O14 . . . . -64.62(16) yes
    O14 C15 C16 O17 . . . . 72.03(17) yes
    O17 C18 C19 O20 . . . . 71.48(15) yes
    O20 C21 C22 C23 . . . . 179.43(12) yes
    O20 C21 C26 C25 . . . . 179.85(11) yes
    O20 C21 C26 O27 . . . . -1.05(16) yes
    O27 C28 C29 O1 . . . . -85.10(13) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C2 H2A O11 1_655 0.99 2.94 3.8408(17) 152.0
    C6 H6 O1 3_766 0.95 2.69 3.5630(16) 153.8
    C7 H7 O27 3_666 0.95 3.36 4.2170(17) 151.7
    C13 H13B O14 3_576 0.99 3.36 4.3366(18) 170.0
    C16 H16A O17 1_655 0.99 3.31 4.292(2) 172.4
    C19 H19B O20 1_455 0.99 3.11 4.0729(18) 164.6
    C29 H29A O17 1_655 0.99 2.95 3.9337(18) 172.0
    C29 H29B O1 1_655 0.99 3.52 4.4497(17) 156.4
