Coordination-driven self-assembly of anthraquinone-based metal-organic cages for photocatalytic selective [2 + 2] cycloaddition.
Jin, Yao; Jiang, Hong; Tang, Xianhui; Zhang, Wenqiang; Liu, Yan; Cui, Yong; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8533–8539; doi:10.1039/d1dt00652e

data_7707522
_publ_section_title
;
 Coordination-driven self-assembly of anthraquinone-based metal-organic
 cages for photocatalytic selective [2 + 2] cycloaddition.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8533
_journal_page_last               8539
_journal_paper_doi               10.1039/d1dt00652e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C432 H336 Co24 O150 S24)'
_chemical_formula_sum            'C864 H672 Co48 O300 S48'
_chemical_formula_weight         20221.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26sh3m
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                97.01(3)
_cell_angle_beta                 96.18(3)
_cell_angle_gamma                95.09(3)
_cell_formula_units_Z            1
_cell_length_a                   28.353(6)
_cell_length_b                   31.497(6)
_cell_length_c                   37.991(8)
_cell_measurement_reflns_used    47406
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      21.95
_cell_measurement_theta_min      0.81
_cell_volume                     33299(12)
_computing_data_collection       'Bruker SMART APEX II'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SAINT V8.40B (Bruker, 2016)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.105
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_number            76840
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        21.967
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_min         2.550
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_description       block
_exptl_crystal_F_000             10320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.596
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5107
_refine_ls_number_reflns         76840
_refine_ls_number_restraints     19610
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.1068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3788
_refine_ls_wR_factor_ref         0.3993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                66341
_reflns_number_total             76840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00652e2.cif
_cod_data_source_block           1-Co
_cod_depositor_comments
'Adding full bibliography for 7707521--7707522.cif.'
_cod_database_code               7707522
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.864
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C316-C315
 1.39 with sigma of 0.02
 C317-C316
 1.39 with sigma of 0.02
 C323-C324
 1.39 with sigma of 0.02
 C322-C323
 1.39 with sigma of 0.02
 C53-C54
 1.39 with sigma of 0.02
 C48-C47
 1.39 with sigma of 0.02
 O52-C47
 1.28 with sigma of 0.02
 C54-C55
 1.39 with sigma of 0.02
 C47-C46
 1.39 with sigma of 0.02
 O53-C54
 1.28 with sigma of 0.02
 O133-C263
 1.28 with sigma of 0.02
 C269-C270
 1.39 with sigma of 0.02
 C264-C263
 1.39 with sigma of 0.02
 C263-C262
 1.39 with sigma of 0.02
 O134-C270
 1.28 with sigma of 0.02
 C270-C271
 1.39 with sigma of 0.02
 C176-C175
 1.39 with sigma of 0.02
 O58-C182
 1.28 with sigma of 0.02
 C182-C181
 1.39 with sigma of 0.02
 C174-C175
 1.39 with sigma of 0.02
 C182-C183
 1.39 with sigma of 0.02
 O59-C175
 1.28 with sigma of 0.02
 C103-C102
 1.39 with sigma of 0.02
 C109-C110
 1.39 with sigma of 0.02
 C104-C103
 1.39 with sigma of 0.02
 C110-C111
 1.39 with sigma of 0.02
 O35-C110
 1.28 with sigma of 0.02
 O34-C103
 1.28 with sigma of 0.02
 O78-C429
 1.28 with sigma of 0.02
 C428-C429
 1.39 with sigma of 0.02
 C422-C421
 1.39 with sigma of 0.02
 C423-C422
 1.39 with sigma of 0.02
 C429-C430
 1.39 with sigma of 0.02
 O77-C422
 1.28 with sigma of 0.02
 O115-C407
 1.28 with sigma of 0.02
 C408-C407
 1.39 with sigma of 0.02
 C414-C415
 1.39 with sigma of 0.02
 C414-C413
 1.39 with sigma of 0.02
 C406-C407
 1.39 with sigma of 0.02
 O114-C414
 1.28 with sigma of 0.02
 C348-C349
 1.39 with sigma of 0.02
 C394-C395
 1.54 with sigma of 0.02
 C393-C394
 1.54 with sigma of 0.02
 C392-C394
 1.54 with sigma of 0.02
 C382-C384 = C391-C394
 1.54 with sigma of 0.02
 C384-C385
 1.54 with sigma of 0.02
 C391-C394
 1.54 with sigma of 0.02
 C384-C383
 1.54 with sigma of 0.02
 C382-C384
 1.54 with sigma of 0.02
 C381-C384
 1.54 with sigma of 0.02
 C371-C374
 1.54 with sigma of 0.02
 C374-C375
 1.54 with sigma of 0.02
 C372-C374
 1.54 with sigma of 0.02
 C275-C276
 1.54 with sigma of 0.02
 C273-C276
 1.54 with sigma of 0.02
 C274-C276
 1.54 with sigma of 0.02
 C373-C374
 1.54 with sigma of 0.02
 C305-C306
 1.54 with sigma of 0.02
 C306-C307
 1.54 with sigma of 0.02
 C304-C306
 1.54 with sigma of 0.02
 C293-C296
 1.54 with sigma of 0.02
 C296-C297
 1.54 with sigma of 0.02
 C295-C296
 1.54 with sigma of 0.02
 C294-C296
 1.54 with sigma of 0.02
 C286-C287
 1.54 with sigma of 0.02
 C286-C284
 1.54 with sigma of 0.02
 C283-C286
 1.54 with sigma of 0.02
 C286-C285
 1.54 with sigma of 0.02
 C364-C363
 1.54 with sigma of 0.02
 C364-C365
 1.54 with sigma of 0.02
 C364-C361
 1.54 with sigma of 0.02
 C362-C364
 1.54 with sigma of 0.02
 C230-C228
 1.54 with sigma of 0.02
 C364-C361 = C364-C363 = C364-C362 = C364-C365
 1.54 with sigma of 0.02
 C227-C230
 1.54 with sigma of 0.02
 C230-C229
 1.54 with sigma of 0.02
 C220-C218
 1.54 with sigma of 0.02
 C220-C219
 1.54 with sigma of 0.02
 C220-C217
 1.54 with sigma of 0.02
 C220-C221
 1.54 with sigma of 0.02
 C238-C240
 1.54 with sigma of 0.02
 C239-C240
 1.54 with sigma of 0.02
 C240-C241
 1.54 with sigma of 0.02
 C237-C240
 1.54 with sigma of 0.02
 C12-C14
 1.54 with sigma of 0.02
 C11-C14
 1.54 with sigma of 0.02
 C13-C14
 1.54 with sigma of 0.02
 C14-C15
 1.54 with sigma of 0.02
 C1-C4
 1.54 with sigma of 0.02
 C2-C4
 1.54 with sigma of 0.02
 C4-C5
 1.54 with sigma of 0.02
 C3-C4
 1.54 with sigma of 0.02
 C21-C24
 1.54 with sigma of 0.02
 C22-C24
 1.54 with sigma of 0.02
 C24-C25
 1.54 with sigma of 0.02
 C23-C24
 1.54 with sigma of 0.02
 C78-C80
 1.54 with sigma of 0.02
 C79-C80
 1.54 with sigma of 0.02
 C80-C81
 1.54 with sigma of 0.02
 C77-C80
 1.54 with sigma of 0.02
 C69-C70
 1.54 with sigma of 0.02
 C67-C70
 1.54 with sigma of 0.02
 C68-C70
 1.54 with sigma of 0.02
 C70-C71
 1.54 with sigma of 0.02
 C60-C58
 1.54 with sigma of 0.02
 C60-C57
 1.54 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C60-C61
 1.54 with sigma of 0.02
 C88-C90
 1.54 with sigma of 0.02
 C87-C90
 1.54 with sigma of 0.02
 C91-C90
 1.54 with sigma of 0.02
 C89-C90
 1.54 with sigma of 0.02
 C250-C248
 1.54 with sigma of 0.02
 C250-C251
 1.54 with sigma of 0.02
 C249-C250
 1.54 with sigma of 0.02
 C250-C247
 1.54 with sigma of 0.02
 C123-C126
 1.54 with sigma of 0.02
 C124-C126
 1.54 with sigma of 0.02
 C125-C126
 1.54 with sigma of 0.02
 C126-C127
 1.54 with sigma of 0.02
 C332-C331
 1.39 with sigma of 0.02
 C39-C40
 1.39 with sigma of 0.02
 C39-C38
 1.39 with sigma of 0.02
 C34-C32
 1.54 with sigma of 0.02
 C34-C31
 1.54 with sigma of 0.02
 C34-C35
 1.54 with sigma of 0.02
 C34-C33
 1.54 with sigma of 0.02
 C191-C199
 2.408 with sigma of 0.02
 C192-C198
 2.408 with sigma of 0.02
 C191-C190
 1.39 with sigma of 0.02
 C199-C197
 2.408 with sigma of 0.02
 C191-C197
 2.408 with sigma of 0.02
 C190-C192
 2.408 with sigma of 0.02
 C191-C192
 1.39 with sigma of 0.02
 C190-C198
 2.408 with sigma of 0.02
 C198-C197
 1.39 with sigma of 0.02
 C199-C198
 1.39 with sigma of 0.02
 O65-C198
 1.3 with sigma of 0.02
 O66-C191
 1.3 with sigma of 0.02
 C161-C165
 2.74 with sigma of 0.02
 C165-C167
 2.4 with sigma of 0.02
 C163-C160
 2.74 with sigma of 0.02
 C163-C165
 1.39 with sigma of 0.02
 C158-C160
 2.4 with sigma of 0.02
 C167-C160
 2.78 with sigma of 0.02
 C165-C158
 2.78 with sigma of 0.02
 C160-C162
 2.4 with sigma of 0.02
 C162-C161
 1.39 with sigma of 0.02
 C164-C163
 1.39 with sigma of 0.02
 C164-C162
 1.39 with sigma of 0.02
 C160-C161
 1.39 with sigma of 0.02
 C161-C164
 2.78 with sigma of 0.02
 C159-C161
 2.4 with sigma of 0.02
 C164-C165
 1.39 with sigma of 0.02
 C162-C163
 1.39 with sigma of 0.02
 C166-C164
 2.4 with sigma of 0.02
 C160-C163
 2.78 with sigma of 0.02
 C159-C158
 1.39 with sigma of 0.02
 C167-C166
 1.39 with sigma of 0.02
 C167-C158
 1.39 with sigma of 0.02
 O16-C166
 1.28 with sigma of 0.02
 C167-C165
 2.4 with sigma of 0.02
 C160-C165
 1.39 with sigma of 0.02
 C165-C162
 2.78 with sigma of 0.02
 C160-C159
 1.39 with sigma of 0.02
 O15-C159
 1.28 with sigma of 0.02
 C165-C166
 1.39 with sigma of 0.02
 C160-C167
 2.78 with sigma of 0.02
 C166-C160
 2.4 with sigma of 0.02
 C336-C341
 1.39 with sigma of 0.02
 C341-C342
 1.39 with sigma of 0.02
 C336-C334
 2.408 with sigma of 0.02
 O140-C342
 1.25 with sigma of 0.02
 C341-C343
 2.408 with sigma of 0.02
 C341-C335
 2.408 with sigma of 0.02
 C334-C342
 2.408 with sigma of 0.02
 C336-C342
 2.408 with sigma of 0.02
 C335-C342
 2.78 with sigma of 0.02
 C343-C335
 2.408 with sigma of 0.02
 O139-C335
 1.25 with sigma of 0.02
 C356-C352
 2.4 with sigma of 0.02
 C353-C357
 2.4 with sigma of 0.02
 C353-C351
 2.4 with sigma of 0.02
 C357-C354
 2.78 with sigma of 0.02
 C356-C355
 1.39 with sigma of 0.02
 C355-C352
 2.78 with sigma of 0.02
 C355-C353
 2.4 with sigma of 0.02
 C354-C352
 2.4 with sigma of 0.02
 C354-C356
 2.4 with sigma of 0.02
 C352-C353
 1.39 with sigma of 0.02
 C357-C356
 1.39 with sigma of 0.02
 C355-C354
 1.39 with sigma of 0.02
 C353-C354
 1.39 with sigma of 0.02
 C355-C357
 2.4 with sigma of 0.02
 C354-C357
 2.78 with sigma of 0.02
 O96-C358
 1.28 with sigma of 0.02
 O97-C351
 1.28 with sigma of 0.02
 C359-C352
 2.78 with sigma of 0.02
 C350-C348
 2.4 with sigma of 0.02
 C348-C359
 2.78 with sigma of 0.02
 C352-C355
 2.78 with sigma of 0.02
 C359-C347
 2.4 with sigma of 0.02
 C351-C353
 2.4 with sigma of 0.02
 C357-C355
 2.4 with sigma of 0.02
 C351-C349
 2.4 with sigma of 0.02
 C358-C356
 2.4 with sigma of 0.02
 C352-C354
 2.4 with sigma of 0.02
 C358-C346
 2.4 with sigma of 0.02
 C351-C358
 2.78 with sigma of 0.02
 C349-C351
 2.4 with sigma of 0.02
 C357-C351
 2.4 with sigma of 0.02
 C346-C358
 2.4 with sigma of 0.02
 C359-C350
 1.39 with sigma of 0.02
 C351-C352
 1.39 with sigma of 0.02
 C357-C352
 1.39 with sigma of 0.02
 C359-C351
 2.4 with sigma of 0.02
 C359-C357
 2.4 with sigma of 0.02
 C350-C357
 2.78 with sigma of 0.02
 C357-C358
 1.39 with sigma of 0.02
 C352-C359
 2.78 with sigma of 0.02
 C350-C352
 2.4 with sigma of 0.02
 C116-C117
 1.54 with sigma of 0.02
 C116-C115
 1.54 with sigma of 0.02
 C116-C114
 1.54 with sigma of 0.02
 C116-C113
 1.54 with sigma of 0.02
 C50-C338_$1
 3.02 with sigma of 0.02
 C343-C341
 2.422 with sigma of 0.02
 C342-C341
 1.42 with sigma of 0.02
 C342-C340
 2.422 with sigma of 0.02
 C334-C336
 2.422 with sigma of 0.02
 C334-C335
 1.42 with sigma of 0.02
 C342-C343
 1.42 with sigma of 0.02
 C336-C335
 1.42 with sigma of 0.02
 C113-C338
 3 with sigma of 0.02
 C336-C114
 4 with sigma of 0.02
 C337-Co22
 3.6 with sigma of 0.02
 C116-C338
 3.5 with sigma of 0.02
 C351-C350
 1.39 with sigma of 0.02
 C351-C350 = C358-C357
 1.39 with sigma of 0.02
 C352-C351
 1.39 with sigma of 0.02
 C359-C358
 1.39 with sigma of 0.02
 C395-C392
 2.46 with sigma of 0.04
 C395-C391
 2.46 with sigma of 0.04
 C395-C393
 2.46 with sigma of 0.04
 C385-C383
 2.46 with sigma of 0.04
 C385-C382
 2.46 with sigma of 0.04
 C385-C381
 2.46 with sigma of 0.04
 C375-C371
 2.46 with sigma of 0.04
 C375-C373
 2.46 with sigma of 0.04
 C375-C372
 2.46 with sigma of 0.04
 C277-C275
 2.46 with sigma of 0.04
 C277-C273
 2.46 with sigma of 0.04
 C277-C274
 2.46 with sigma of 0.04
 C307-C305
 2.46 with sigma of 0.04
 C307-C303
 2.46 with sigma of 0.04
 C307-C304
 2.46 with sigma of 0.04
 C297-C293
 2.46 with sigma of 0.04
 C294-C297
 2.46 with sigma of 0.04
 C297-C295
 2.46 with sigma of 0.04
 C287-C285
 2.46 with sigma of 0.04
 C287-C284
 2.46 with sigma of 0.04
 C287-C283
 2.46 with sigma of 0.04
 C365-C363
 2.46 with sigma of 0.04
 C365-C362
 2.46 with sigma of 0.04
 C365-C361
 2.46 with sigma of 0.04
 C231-C227
 2.46 with sigma of 0.04
 C231-C229
 2.46 with sigma of 0.04
 C231-C228
 2.46 with sigma of 0.04
 C221-C217
 2.46 with sigma of 0.04
 C221-C218
 2.46 with sigma of 0.04
 C221-C219
 2.46 with sigma of 0.04
 C241-C237
 2.46 with sigma of 0.04
 C241-C238
 2.46 with sigma of 0.04
 C241-C239
 2.46 with sigma of 0.04
 C15-C13
 2.46 with sigma of 0.04
 C15-C11
 2.46 with sigma of 0.04
 C15-C12
 2.46 with sigma of 0.04
 C5-C3
 2.46 with sigma of 0.04
 C5-C2
 2.46 with sigma of 0.04
 C5-C1
 2.46 with sigma of 0.04
 C25-C21
 2.46 with sigma of 0.04
 C25-C22
 2.46 with sigma of 0.04
 C25-C23
 2.46 with sigma of 0.04
 C81-C79
 2.46 with sigma of 0.04
 C81-C78
 2.46 with sigma of 0.04
 C81-C77
 2.46 with sigma of 0.04
 C71-C67
 2.46 with sigma of 0.04
 C71-C69
 2.46 with sigma of 0.04
 C71-C68
 2.46 with sigma of 0.04
 C61-C57
 2.46 with sigma of 0.04
 C61-C59
 2.46 with sigma of 0.04
 C61-C58
 2.46 with sigma of 0.04
 C91-C89
 2.46 with sigma of 0.04
 C91-C87
 2.46 with sigma of 0.04
 C91-C88
 2.46 with sigma of 0.04
 C251-C248
 2.46 with sigma of 0.04
 C251-C249
 2.46 with sigma of 0.04
 C251-C247
 2.46 with sigma of 0.04
 C127-C124
 2.46 with sigma of 0.04
 C127-C123
 2.46 with sigma of 0.04
 C127-C125
 2.46 with sigma of 0.04
 C35-C32
 2.46 with sigma of 0.04
 C35-C33
 2.46 with sigma of 0.04
 C35-C31
 2.46 with sigma of 0.04
 C117-C114
 2.46 with sigma of 0.04
 C117-C113
 2.46 with sigma of 0.04
 C117-C115
 2.46 with sigma of 0.04
 C315-C316 \\sim C316-C317
 with sigma of 0.02
 C324-O146 \\sim O146-C322
 with sigma of 0.02
 C324-C323 \\sim C323-C322
 with sigma of 0.02
 C315-O147 \\sim O147-C317
 with sigma of 0.02
 C46-O52 \\sim O52-C48
 with sigma of 0.02
 C55-O53 \\sim O53-C53
 with sigma of 0.02
 C55-C54 \\sim C54-C53
 with sigma of 0.02
 C46-C47 \\sim C47-C48
 with sigma of 0.02
 C271-O134 \\sim O134-C269
 with sigma of 0.02
 C271-C270 \\sim C270-C269
 with sigma of 0.02
 C262-O133 \\sim O133-C264
 with sigma of 0.02
 C262-C263 \\sim C263-C264
 with sigma of 0.02
 C406-C407 \\sim C407-C408
 with sigma of 0.02
 C176-O59 \\sim O59-C174
 with sigma of 0.02
 C176-C175 \\sim C175-C174
 with sigma of 0.02
 C181-C182 \\sim C182-C183
 with sigma of 0.02
 C181-O58 \\sim O58-C183
 with sigma of 0.02
 C109-O35 \\sim O35-C111
 with sigma of 0.02
 C104-C103 \\sim C103-C102
 with sigma of 0.02
 C104-O34 \\sim O34-C102
 with sigma of 0.02
 C109-C110 \\sim C110-C111
 with sigma of 0.02
 C428-O78 \\sim O78-C430
 with sigma of 0.02
 C423-O77 \\sim O77-C421
 with sigma of 0.02
 C428-C429 \\sim C429-C430
 with sigma of 0.02
 C423-C422 \\sim C422-C421
 with sigma of 0.02
 C415-C414 \\sim C414-C413
 with sigma of 0.02
 C406-O115 \\sim O115-C408
 with sigma of 0.02
 C415-O114 \\sim O114-C413
 with sigma of 0.02
 C391-C393 \\sim C393-C392
 with sigma of 0.02
 C392-C391 \\sim C391-C393
 with sigma of 0.02
 C393-C392 \\sim C392-C391
 with sigma of 0.02
 C382-C381 \\sim C381-C383
 with sigma of 0.02
 C383-C382 \\sim C382-C381
 with sigma of 0.02
 C381-C383 \\sim C383-C382
 with sigma of 0.02
 C372-C371 \\sim C371-C373
 with sigma of 0.02
 C373-C372 \\sim C372-C371
 with sigma of 0.02
 C371-C373 \\sim C373-C372
 with sigma of 0.02
 C275-C274 \\sim C274-C273
 with sigma of 0.02
 C274-C273 \\sim C273-C275
 with sigma of 0.02
 C273-C275 \\sim C275-C274
 with sigma of 0.02
 C304-C305 \\sim C305-C303
 with sigma of 0.02
 C303-C304 \\sim C304-C305
 with sigma of 0.02
 C305-C303 \\sim C303-C304
 with sigma of 0.02
 C293-C295 \\sim C295-C294
 with sigma of 0.02
 C294-C293 \\sim C293-C295
 with sigma of 0.02
 C295-C294 \\sim C294-C293
 with sigma of 0.02
 C284-C285 \\sim C285-C283
 with sigma of 0.02
 C283-C284 \\sim C284-C285
 with sigma of 0.02
 C285-C283 \\sim C283-C284
 with sigma of 0.02
 C363-C361 \\sim C361-C362
 with sigma of 0.02
 C362-C363 \\sim C363-C361
 with sigma of 0.02
 C361-C362 \\sim C362-C363
 with sigma of 0.02
 C227-C229 \\sim C229-C228
 with sigma of 0.02
 C228-C227 \\sim C227-C229
 with sigma of 0.02
 C229-C228 \\sim C228-C227
 with sigma of 0.02
 C218-C217 \\sim C217-C219
 with sigma of 0.02
 C217-C219 \\sim C219-C218
 with sigma of 0.02
 C237-C239 \\sim C239-C238
 with sigma of 0.02
 C239-C238 \\sim C238-C237
 with sigma of 0.02
 C238-C237 \\sim C237-C239
 with sigma of 0.02
 C12-C11 \\sim C11-C13
 with sigma of 0.02
 C11-C13 \\sim C13-C12
 with sigma of 0.02
 C13-C12 \\sim C12-C11
 with sigma of 0.02
 C3-C2 \\sim C2-C1
 with sigma of 0.02
 C2-C1 \\sim C1-C3
 with sigma of 0.02
 C1-C3 \\sim C3-C2
 with sigma of 0.02
 C22-C23 \\sim C23-C21
 with sigma of 0.02
 C23-C21 \\sim C21-C22
 with sigma of 0.02
 C21-C22 \\sim C22-C23
 with sigma of 0.02
 C78-C77 \\sim C77-C79
 with sigma of 0.02
 C77-C79 \\sim C79-C78
 with sigma of 0.02
 C79-C78 \\sim C78-C77
 with sigma of 0.02
 C69-C68 \\sim C68-C67
 with sigma of 0.02
 C68-C67 \\sim C67-C69
 with sigma of 0.02
 C67-C69 \\sim C69-C68
 with sigma of 0.02
 C57-C59 \\sim C59-C58
 with sigma of 0.02
 C59-C58 \\sim C58-C57
 with sigma of 0.02
 C58-C57 \\sim C57-C59
 with sigma of 0.02
 C88-C89 \\sim C89-C87
 with sigma of 0.02
 C89-C87 \\sim C87-C88
 with sigma of 0.02
 C87-C88 \\sim C88-C89
 with sigma of 0.02
 C248-C247 \\sim C247-C249
 with sigma of 0.02
 C249-C248 \\sim C248-C247
 with sigma of 0.02
 C247-C249 \\sim C249-C248
 with sigma of 0.02
 C125-C124 \\sim C124-C123
 with sigma of 0.02
 C123-C125 \\sim C125-C124
 with sigma of 0.02
 C124-C123 \\sim C123-C125
 with sigma of 0.02
 C31-C33 \\sim C33-C32
 with sigma of 0.02
 C33-C32 \\sim C32-C31
 with sigma of 0.02
 C32-C31 \\sim C31-C33
 with sigma of 0.02
 C190-O66 \\sim O66-C192
 with sigma of 0.02
 C199-O65 \\sim O65-C197
 with sigma of 0.02
 C350-C351 \\sim C351-C357
 with sigma of 0.02
 C157-C159 \\sim C159-C167
 with sigma of 0.02
 C160-C161 \\sim C161-C162
 with sigma of 0.02
 C165-C164 \\sim C164-C163
 with sigma of 0.02
 C356-C357 \\sim C357-C352
 with sigma of 0.02
 C158-C159 \\sim C159-C160
 with sigma of 0.02
 C159-C161 \\sim C161-C165
 with sigma of 0.02
 C158-O15 \\sim O15-C160
 with sigma of 0.02
 C167-C166 \\sim C166-C165
 with sigma of 0.02
 C160-C164 \\sim C164-C166
 with sigma of 0.02
 C167-O16 \\sim O16-C165
 with sigma of 0.02
 C341-O140 \\sim O140-C343
 with sigma of 0.02
 C336-O139 \\sim O139-C334
 with sigma of 0.02
 C357-C358 \\sim C358-C359
 with sigma of 0.02
 C352-O97 \\sim O97-C350
 with sigma of 0.02
 C352-C351 \\sim C351-C350
 with sigma of 0.02
 C357-C353 \\sim C353-C351
 with sigma of 0.02
 C353-C357 \\sim C357-C351
 with sigma of 0.02
 C359-O96 \\sim O96-C357
 with sigma of 0.02
 C350-C351 \\sim C351-C352
 with sigma of 0.02
 C359-C358 \\sim C358-C357
 with sigma of 0.02
 C350-O97 \\sim O97-C352
 with sigma of 0.02
 C115-C113 \\sim C113-C114
 with sigma of 0.02
 C113-C114 \\sim C114-C115
 with sigma of 0.02
 C114-C115 \\sim C115-C113
 with sigma of 0.02
 C357-C351 \\sim C351-C353
 with sigma of 0.02
 C346-C358 \\sim C358-C350
 with sigma of 0.02
 C356-C352 \\sim C352-C358
 with sigma of 0.02
 C359-C351 \\sim C351-C349
 with sigma of 0.02
3. Restrained planarity
 C407, C406, C415, C413, C408, C405, C404, C403, C402, C409, C410, O115, O114,
 C414, C412, C411
 with sigma of 0.1
 O146, C325, O147, C315, C316, C317, C322, C323, C324, C314, C326, C327, C318,
 C319, C321, C320
 with sigma of 0.1
 C333, C331, C332, C330
 with sigma of 0.1
 C42, O52, C45, C55, C46, C47, C48, C43, C44, O53, C53, C54, C49, C50, C52, C51
 with sigma of 0.1
 O134, C271, C270, C269, C264, C262, C258, C261, C260, C267, C268, C259, O133,
 C263, C265, C266
 with sigma of 0.1
 O114, C406, C405, C404, C403, C402, C415, C414, C413, C412, C411, O115, C407,
 C410, C409, C408
 with sigma of 0.1
 C332, C331, C330, C333
 with sigma of 0.1
 O59, O58, C183, C182, C181, C176, C175, C174, C170, C173, C180, C177, C178,
 C171, C172, C179
 with sigma of 0.1
 O34, C109, C104, C103, C105, C108, C106, C107, O35, C102, C111, C110, C98,
 C101, C100, C99
 with sigma of 0.1
 O78, O77, C417, C430, C421, C422, C423, C428, C429, C418, C420, C419, C427,
 C424, C426, C425
 with sigma of 0.1
 C156, C155, C167, C158, C157, C154
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155
 with sigma of 0.1
 O35, O34, C98, C111, C102, C101, C100, C99, C110, C109, C108, C107, C106,
 C105, C104, C103
 with sigma of 0.1
 C406, C405, C404, C403, C402, C415, O115, O114, C407, C414, C413, C412, C411,
 C410, C409, C408
 with sigma of 0.1
 C349, C359, C350, C347, C346, C348
 with sigma of 0.1
 C189, C186, C187, C199, C190, C188
 with sigma of 0.1
 C189, C190, C199, C186, C187, C188
 with sigma of 0.1
 C349, C348, C347, C350, C346, C359
 with sigma of 0.1
 C330, C331, C333, C332
 with sigma of 0.1
 C396, C395, C400, C399, C398, C397, O101, C394
 with sigma of 0.1
 O102, C388, C387, C385, C390, C389, C386, C384
 with sigma of 0.1
 O100, C368, C369, C370, C365, C366, C367
 with sigma of 0.1
 O103, C379, C380, C375, C376, C377, C378, C374
 with sigma of 0.1
 O121, C280, C281, C279, C277, C282, C278, C276
 with sigma of 0.1
 O118, C289, C290, C291, C292, C287, C288
 with sigma of 0.1
 O41, C83, C82, C81, C86, C85, C84, C80
 with sigma of 0.1
 O120, C310, C308, C307, C312, C311, C309, C306
 with sigma of 0.1
 O119, C300, C301, C302, C297, C299, C298, C296
 with sigma of 0.1
 O118, C290, C292, C287, C288, C289, C291, C286
 with sigma of 0.1
 C368, C367, O100, C369, C370, C365, C366, C364
 with sigma of 0.1
 O83, C234, C233, C235, C236, C231, C232, C230
 with sigma of 0.1
 O82, C224, C225, C226, C221, C222, C223, C220
 with sigma of 0.1
 O85, C254, C252, C253, C255, C256, C251
 with sigma of 0.1
 O84, C244, C242, C241, C246, C245, C243, C240
 with sigma of 0.1
 C18, C19, C20, C15, C16, C17, O2, C14
 with sigma of 0.1
 O1, C8, C9, C10, C5, C6, C7, C4
 with sigma of 0.1
 O3, C28, C27, C25, C30, C29, C26, C24
 with sigma of 0.1
 O41, C85, C86, C81, C82, C83, C84, C80
 with sigma of 0.1
 O40, C74, C75, C76, C71, C72, C73, C70
 with sigma of 0.1
 O39, C64, C63, C62, C61, C66, C65, C60
 with sigma of 0.1
 O38, C93, C94, C92, C91, C95, C96, C90
 with sigma of 0.1
 O85, C254, C255, C252, C253, C256, C251, C250
 with sigma of 0.1
 O22, C130, C128, C129, C131, C132, C127, C126
 with sigma of 0.1
 C349, C348, C347, C346, C359, C350
 with sigma of 0.1
 C348, C347, C346, C349, C359, C350
 with sigma of 0.1
 C189, C190, C199, C187, C188, C186
 with sigma of 0.1
 C190, C199, C189, C186, C187, C188
 with sigma of 0.1
 O1, O2, O3, O4
 with sigma of 0.1
 O2, O1, O4, O3
 with sigma of 0.1
 S1, S4, S3, S2
 with sigma of 0.1
 O6, O8, O10, O12
 with sigma of 0.1
 O4, C39, C40, C38
 with sigma of 0.1
 C40, C38, C39, C37, C36, C35, O4, C34
 with sigma of 0.1
 C189, C190, C199, C187, C188, C198, C197, C192, C193, C194, C195, C196, C191,
 C186
 with sigma of 0.1
 O65, O66, C190, C199, C197, C192, C193, C194, C195, C196, C198, C191, C186,
 C187, C188, C189
 with sigma of 0.1
 C349, C359, C350, C351, C352, C348, C347, C346
 with sigma of 0.1
 C349, C348, C347, C346, C359, C350, C351, C352, C357
 with sigma of 0.1
 C357, C352, C351, O97, C356, C349, C348, C346, C359, C350, C347
 with sigma of 0.1
 C349, C348, C346, C359, C357, C352, C351, C350, O97, C356, C347
 with sigma of 0.1
 C349, C359, C357, C352, C351, C350, O97, C356, C358, C348, C347, C346
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, C160, C165
 with sigma of 0.1
 C154, C167, C158, C157, C156, C160, C165, O15, O16, C159, C161, C163, C155
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, C160, C165, O15, C159, C161, O16, C163
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, C160, C165, O15, O16, C159, C161, C163,
 C162
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, C159, C161, C160, C165, C164, C163, C162,
 O16, O15
 with sigma of 0.1
 C349, C348, C347, C359, C352, C351, C350, C357, C356, C358, C346, O97
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, O15, O16, C159, C161, C160, C165, C164,
 C163, C162
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, O15, O16, C159, C161, C162, C163, C164,
 C165, C160, C166
 with sigma of 0.1
 C333, C332, C331, C330, C343, C334
 with sigma of 0.1
 C154, C167, C158, C157, C156, C155, C159, C161, C162, C163, C164, C165, C160,
 O16, C166, O15
 with sigma of 0.1
 O21, C120, C119, C118, C117, C122, C121
 with sigma of 0.1
 C333, C343, C334, O140, C342, C335, C336, C332, C331, C330
 with sigma of 0.1
 C343, C334, C342, C335, C336, C341
 with sigma of 0.1
 C343, C334, O140, C342, C335, C336, C341, O139, C333, C331, C330, C332
 with sigma of 0.1
 C336, C341, C340, C338, C337, C339, C343, C334, O140, C342, C335, O139, C333,
 C332, C331, C330, C344, C329
 with sigma of 0.1
 C349, C346, C359, C357, C352, C351, C350, O97, C356, C358, C348, C347
 with sigma of 0.1
 C359, C357, C352, C351, C350, O97, C356, C353, C358, C348, C347, C346, C349,
 C345, C360
 with sigma of 0.1
 C349, C359, C357, C352, C351, C350, O97, C356, C358, C353, C355, C348, C347,
 C346, C360, C345
 with sigma of 0.1
 C359, C357, C352, C351, C350, O97, C356, C353, C355, C354, C358, C349, C348,
 C347, C346, C345, C360
 with sigma of 0.1
 C357, C352, C351, C350, O97, C356, C353, C355, C354, C359, C358, C349, C348,
 C347, C346, C360, C345
 with sigma of 0.1
 C359, C357, C352, C351, C350, C356, C358, C353, C355, C354, C349, O97, C360,
 C348, C347, C346, C345
 with sigma of 0.1
 C352, C357, C356, C355, C354, C353, C351, O97, C349, C359, C350, C358, O96,
 C348, C346, C347, C360, C345
 with sigma of 0.1
 C18, C19, C15, C16, C17, O2, C20, C14
 with sigma of 0.1
 C9, C10, C5, C6, C7, O1, C8, C4
 with sigma of 0.1
 C152, C151, C150, C149, C148, C147, O20, C146
 with sigma of 0.1
 C333, C332, C331, C330, C343, C334, O140, C342, C335, C336, C341, C340, C338,
 C337, C339, C329, C344
 with sigma of 0.1
 O21, C120, C119, C118, C117, C122, C121, C116
 with sigma of 0.1
 O21, C120, C119, C117, C122, C121, C118, C116
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C290 \\sim C291 \\sim C292 \\sim C287 \\sim C288 \\sim C289 \\sim C224 \\sim
C225 \\sim C226 \\sim C221 \\sim C222 \\sim C223 \\sim C74 \\sim C75 \\sim C76
\\sim C71 \\sim C72 \\sim C73 \\sim C85 \\sim C86 \\sim C81 \\sim C82 \\sim C83
\\sim C84 \\sim C120 \\sim C119 \\sim C118 \\sim C117 \\sim C122 \\sim C121
\\sim C184 \\sim C140 \\sim C141 \\sim C142 \\sim C137 \\sim C138 \\sim C139
\\sim C18 \\sim C19 \\sim C20 \\sim C15 \\sim C16 \\sim C17 \\sim C272 \\sim C8
\\sim C9 \\sim C10 \\sim C5 \\sim C6 \\sim C7 \\sim C416 \\sim C300 \\sim C301
\\sim C302 \\sim C297 \\sim C298 \\sim C299 \\sim C398 \\sim C397 \\sim C396
\\sim C395 \\sim C400 \\sim C399 \\sim C388 \\sim C387 \\sim C386 \\sim C385
\\sim C390 \\sim C389 \\sim C244 \\sim C243 \\sim C242 \\sim C241 \\sim C246
\\sim C245 \\sim C401 \\sim C407 \\sim C406 \\sim C405 \\sim C404 \\sim C403
\\sim C402 \\sim C415 \\sim C414 \\sim C413 \\sim C412 \\sim C411 \\sim C410
\\sim C409 \\sim C408 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C30 \\sim
C29 \\sim C40 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C328
\\sim C257 \\sim C278 \\sim C277 \\sim C282 \\sim C281 \\sim C280 \\sim C279
\\sim C329 \\sim C271 \\sim C262 \\sim C261 \\sim C260 \\sim C259 \\sim C258
\\sim C270 \\sim C269 \\sim C268 \\sim C267 \\sim C266 \\sim C265 \\sim C264
\\sim C263 \\sim C130 \\sim C131 \\sim C132 \\sim C127 \\sim C128 \\sim C129
\\sim C310 \\sim C309 \\sim C308 \\sim C307 \\sim C312 \\sim C311 \\sim C201
\\sim C360 \\sim C182 \\sim C181 \\sim C180 \\sim C179 \\sim C178 \\sim C177
\\sim C176 \\sim C175 \\sim C174 \\sim C173 \\sim C172 \\sim C171 \\sim C170
\\sim C183 \\sim C254 \\sim C255 \\sim C256 \\sim C251 \\sim C252 \\sim C253
\\sim C216 \\sim C112 \\sim C97 \\sim C168 \\sim C344 \\sim C417 \\sim C418
\\sim C419 \\sim C420 \\sim C421 \\sim C430 \\sim C313 \\sim C64 \\sim C63
\\sim C62 \\sim C61 \\sim C66 \\sim C65 \\sim C41 \\sim C368 \\sim C369 \\sim
C370 \\sim C365 \\sim C366 \\sim C367 \\sim C431 \\sim C95 \\sim C96 \\sim C91
\\sim C92 \\sim C93 \\sim C94 \\sim C325 \\sim C326 \\sim C327 \\sim C314 \\sim
C315 \\sim C324 \\sim C98 \\sim C111 \\sim C102 \\sim C101 \\sim C100 \\sim C99
\\sim C56 \\sim C422 \\sim C428 \\sim C423 \\sim C424 \\sim C425 \\sim C426
\\sim C427 \\sim C429 \\sim C153 \\sim C215 \\sim C206 \\sim C207 \\sim C208
\\sim C213 \\sim C214 \\sim C169 \\sim C432 \\sim C333 \\sim C332 \\sim C331
\\sim C330 \\sim C343 \\sim C334 \\sim C316 \\sim C317 \\sim C318 \\sim C319
\\sim C320 \\sim C321 \\sim C322 \\sim C323 \\sim C200 \\sim C110 \\sim C109
\\sim C108 \\sim C107 \\sim C106 \\sim C105 \\sim C104 \\sim C103 \\sim C345
\\sim C233 \\sim C234 \\sim C235 \\sim C236 \\sim C231 \\sim C232 \\sim C379
\\sim C380 \\sim C375 \\sim C376 \\sim C377 \\sim C378 \\sim C202 \\sim C349
\\sim C348 \\sim C347 \\sim C346 \\sim C359 \\sim C350 \\sim C352 \\sim C357
\\sim C356 \\sim C355 \\sim C354 \\sim C353 \\sim C351 \\sim C205 \\sim C42
\\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C55 \\sim C276 \\sim C185 \\sim
C204 \\sim C189 \\sim C190 \\sim C199 \\sim C186 \\sim C187 \\sim C188 \\sim
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim
C70 \\sim C394 \\sim C24 \\sim C203 \\sim C14 \\sim C80 \\sim C152 \\sim C151
\\sim C150 \\sim C149 \\sim C148 \\sim C147 \\sim C22 \\sim C4 \\sim C12 \\sim
C212 \\sim C2 \\sim C13 \\sim C11 \\sim C391 \\sim C209 \\sim C306 \\sim C210
\\sim C273 \\sim C392 \\sim C136 \\sim C240 \\sim C211 \\sim C23 \\sim C393
\\sim C21 \\sim C58 \\sim C274 \\sim C1 \\sim C383 \\sim C384 \\sim C90 \\sim
C133 \\sim C305 \\sim C275 \\sim C146 \\sim C296 \\sim C145 \\sim C67 \\sim
C303 \\sim C374 \\sim C135 \\sim C143 \\sim C134 \\sim C68 \\sim C57 \\sim C144
\\sim C60 \\sim C382 \\sim C239 \\sim C304 \\sim C238 \\sim C294 \\sim C237
\\sim C372 \\sim C126 \\sim C69 \\sim C79 \\sim C295 \\sim C154 \\sim C167
\\sim C158 \\sim C157 \\sim C156 \\sim C155 \\sim C371 \\sim C230 \\sim C227
\\sim C381 \\sim C229 \\sim C78 \\sim C228 \\sim C373 \\sim C220 \\sim C218
\\sim C219 \\sim C217 \\sim C77 \\sim C293 \\sim C286 \\sim C283 \\sim C284
\\sim C285 \\sim C361 \\sim C364 \\sim C363 \\sim C362 \\sim C3 \\sim C59 \\sim
C89 \\sim C87 \\sim C88 \\sim C250 \\sim C247 \\sim C248 \\sim C249 \\sim C124
\\sim C125 \\sim C123 \\sim C33 \\sim C34 \\sim C32 \\sim C31 \\sim C197 \\sim
C192 \\sim C193 \\sim C194 \\sim C195 \\sim C196 \\sim C198 \\sim C191 \\sim
C358 \\sim C159 \\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim
C160 \\sim C166 \\sim C114 \\sim C113 \\sim C342 \\sim C335 \\sim C336 \\sim
C341 \\sim C340 \\sim C339 \\sim C338 \\sim C337 \\sim C116 \\sim C115 \\sim
S21 \\sim S6 \\sim S12 \\sim S9 \\sim S13 \\sim S22 \\sim S1 \\sim S3 \\sim S2
\\sim S19 \\sim S16 \\sim S5 \\sim S24 \\sim S20 \\sim S7 \\sim S4 \\sim S10
\\sim S15 \\sim S14 \\sim S11 \\sim S23 \\sim S18 \\sim S8 \\sim S17 \\sim O121
\\sim O40 \\sim O82 \\sim O21 \\sim O84 \\sim O101 \\sim O41 \\sim O62 \\sim
O122 \\sim O1 \\sim O119 \\sim O100 \\sim O143 \\sim O130 \\sim O38 \\sim O22
\\sim O118 \\sim O85 \\sim O131 \\sim O49 \\sim O23 \\sim O27 \\sim O48 \\sim
O103 \\sim O120 \\sim O3 \\sim O123 \\sim O60 \\sim O102 \\sim O20 \\sim O2
\\sim O29 \\sim O150 \\sim O74 \\sim O149 \\sim O129 \\sim O28 \\sim O81 \\sim
O61 \\sim O87 \\sim O83 \\sim O93 \\sim O39 \\sim O109 \\sim O116 \\sim O10
\\sim O8 \\sim O19 \\sim O33 \\sim O92 \\sim O142 \\sim O132 \\sim O6 \\sim
O125 \\sim O128 \\sim O112 \\sim O113 \\sim O26 \\sim O117 \\sim O98 \\sim O73
\\sim O37 \\sim O144 \\sim O75 \\sim O36 \\sim O18 \\sim O12 \\sim O50 \\sim O5
\\sim O76 \\sim O107 \\sim O111 \\sim O54 \\sim O14 \\sim O94 \\sim O145 \\sim
O141 \\sim O108 \\sim O136 \\sim O31 \\sim O148 \\sim O69 \\sim O115 \\sim O13
\\sim O43 \\sim O79 \\sim O99 \\sim O127 \\sim O86 \\sim O80 \\sim O89 \\sim
O70 \\sim O17 \\sim O25 \\sim O68 \\sim O55 \\sim O105 \\sim O135 \\sim O9
\\sim O95 \\sim O138 \\sim O67 \\sim O45 \\sim O91 \\sim O106 \\sim O46 \\sim
O57 \\sim O137 \\sim O126 \\sim O32 \\sim O124 \\sim O59 \\sim O72 \\sim O64
\\sim O63 \\sim O133 \\sim O24 \\sim O35 \\sim O30 \\sim O134 \\sim O58 \\sim
O42 \\sim O90 \\sim O114 \\sim O56 \\sim O11 \\sim O34 \\sim O78 \\sim O146
\\sim O110 \\sim O88 \\sim O71 \\sim O77 \\sim O104 \\sim O44 \\sim O147 \\sim
O53 \\sim O52 \\sim O4 \\sim O65 \\sim O66 \\sim O97 \\sim O15 \\sim O16 \\sim
O140 \\sim O139 \\sim O96 \\sim O7 \\sim O51 \\sim O47 \\sim Co20 \\sim Co10
\\sim Co19 \\sim Co5 \\sim Co23 \\sim Co22 \\sim Co14 \\sim Co15 \\sim Co18
\\sim Co7 \\sim Co6 \\sim Co3 \\sim Co21 \\sim Co13 \\sim Co1 \\sim Co11 \\sim
Co2 \\sim Co24 \\sim Co17 \\sim Co4 \\sim Co16 \\sim Co12 \\sim Co8 \\sim Co9:
within 3.6A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 3.6A
5. Others
 Fixed 1: DFIX(3.6)
6.a Me refined with riding coordinates:
 C22(H22J,H22K,H22L), C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C13(H13A,H13B,
 H13C), C11(H11A,H11B,H11C), C391(H39A,H39B,H39C), C273(H27A,H27B,H27C),
 C392(H39D,H39E,H39F), C23(H23J,H23K,H23L), C393(H39G,H39H,H39I), C21(H21J,H21K,
 H21L), C58(H58A,H58B,H58C), C274(H27D,H27E,H27F), C1(H1A,H1B,H1C), C383(H38A,
 H38B,H38C), C133(H13D,H13E,H13F), C305(H30A,H30B,H30C), C275(H27G,H27H,H27I),
 C145(H14A,H14B,H14C), C67(H67A,H67B,H67C), C303(H30D,H30E,H30F), C135(H13G,
 H13H,H13I), C143(H14D,H14E,H14F), C134(H13J,H13K,H13L), C68(H68A,H68B,H68C),
 C57(H57A,H57B,H57C), C144(H14G,H14H,H14I), C382(H38D,H38E,H38F), C239(H23A,
 H23B,H23C), C304(H30G,H30H,H30I), C238(H23D,H23E,H23F), C294(H29A,H29B,H29C),
 C237(H23G,H23H,H23I), C372(H37A,H37B,H37C), C69(H69A,H69B,H69C), C79(H79A,H79B,
 H79C), C295(H29D,H29E,H29F), C371(H37D,H37E,H37F), C227(H22A,H22B,H22C),
 C381(H38G,H38H,H38I), C229(H22D,H22E,H22F), C78(H78A,H78B,H78C), C228(H22G,
 H22H,H22I), C373(H37G,H37H,H37I), C218(H21A,H21B,H21C), C219(H21D,H21E,H21F),
 C217(H21G,H21H,H21I), C77(H77A,H77B,H77C), C293(H29G,H29H,H29I), C283(H28A,
 H28B,H28C), C284(H28D,H28E,H28F), C285(H28G,H28H,H28I), C361(H36A,H36B,H36C),
 C363(H36D,H36E,H36F), C362(H36G,H36H,H36I), C3(H3A,H3B,H3C), C59(H59A,H59B,
 H59C), C89(H89A,H89B,H89C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C),
 C247(H24A,H24B,H24C), C248(H24D,H24E,H24F), C249(H24G,H24H,H24I), C124(H12D,
 H12E,H12F), C125(H12G,H12H,H12I), C123(H12J,H12K,H12L), C33(H33A,H33B,H33C),
 C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C114(H11D,H11E,H11F), C113(H11G,H11H,
 H11I), C115(H11J,H11K,H11L)
6.b Aromatic/amide H refined with riding coordinates:
 C292(H292), C288(H288), C226(H226), C222(H222), C76(H76), C72(H72), C86(H86),
 C82(H82), C118(H118), C122(H122), C142(H142), C138(H138), C20(H20), C16(H16),
 C10(H10), C6(H6), C302(H302), C298(H298), C396(H396), C400(H400), C386(H386),
 C390(H390), C242(H242), C246(H246), C404(H404), C403(H403), C412(H412),
 C411(H411), C410(H410), C409(H409), C26(H26), C30(H30), C40(H40), C36(H36),
 C278(H278), C282(H282), C260(H260), C259(H259), C268(H268), C267(H267),
 C266(H266), C265(H265), C132(H132), C128(H128), C308(H308), C312(H312),
 C180(H180), C179(H179), C178(H178), C177(H177), C172(H172), C171(H171),
 C256(H256), C252(H252), C418(H418), C419(H419), C62(H62), C66(H66), C370(H370),
  C366(H366), C96(H96), C92(H92), C326(H326), C327(H327), C100(H100), C99(H99),
 C424(H424), C425(H425), C426(H426), C427(H427), C332(H332), C331(H331),
 C318(H318), C319(H319), C320(H320), C321(H321), C108(H108), C107(H107),
 C106(H106), C105(H105), C236(H236), C232(H232), C380(H380), C376(H376),
 C348(H348), C347(H347), C356(H356), C355(H355), C354(H354), C353(H353),
 C43(H43), C44(H44), C204(H204), C187(H187), C188(H188), C49(H49), C50(H50),
 C51(H51), C52(H52), C203(H203), C152(H152), C148(H148), C212(H212), C209(H209),
  C210(H210), C211(H211), C156(H156), C155(H155), C193(H193), C194(H194),
 C195(H195), C196(H196), C161(H161), C162(H162), C163(H163), C164(H164),
 C340(H340), C339(H339), C338(H338), C337(H337)
6.c Fitted hexagon refined as free rotating group:
 C290(C291,C292,C287,C288,C289), C224(C225,C226,C221,C222,C223), C74(C75,C76,
 C71,C72,C73), C85(C86,C81,C82,C83,C84), C120(C119,C118,C117,C122,C121),
 C140(C141,C142,C137,C138,C139), C18(C19,C20,C15,C16,C17), C8(C9,C10,C5,C6,C7),
 C300(C301,C302,C297,C298,C299), C398(C397,C396,C395,C400,C399), C388(C387,C386,
 C385,C390,C389), C244(C243,C242,C241,C246,C245), C406(C405,C404,C403,C402,
 C415), C413(C412,C411,C410,C409,C408), C28(C27,C26,C25,C30,C29), C40(C35,C36,
 C37,C38,C39), C278(C277,C282,C281,C280,C279), C271(C262,C261,C260,C259,C258),
 C269(C268,C267,C266,C265,C264), C130(C131,C132,C127,C128,C129), C310(C309,C308,
 C307,C312,C311), C181(C180,C179,C178,C177,C176), C174(C173,C172,C171,C170,
 C183), C254(C255,C256,C251,C252,C253), C417(C418,C419,C420,C421,C430), C64(C63,
 C62,C61,C66,C65), C368(C369,C370,C365,C366,C367), C95(C96,C91,C92,C93,C94),
 C325(C326,C327,C314,C315,C324), C98(C111,C102,C101,C100,C99), C428(C423,C424,
 C425,C426,C427), C215(C206,C207,C208,C213,C214), C333(C332,C331,C330,C343,
 C334), C317(C318,C319,C320,C321,C322), C109(C108,C107,C106,C105,C104),
 C233(C234,C235,C236,C231,C232), C379(C380,C375,C376,C377,C378), C349(C348,C347,
 C346,C359,C350), C352(C357,C356,C355,C354,C353), C42(C43,C44,C45,C46,C55),
 C189(C190,C199,C186,C187,C188), C48(C49,C50,C51,C52,C53), C152(C151,C150,C149,
 C148,C147), C154(C167,C158,C157,C156,C155), C197(C192,C193,C194,C195,C196),
 C161(C162,C163,C164,C165,C160), C336(C341,C340,C339,C338,C337)
;
_shelx_res_checksum              54505
_shelx_hkl_checksum              100
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20