From π-conjugated macrocycles to heterocycloarenes based on benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and geometry-dependent host-guest properties.
An, Dongyue; Zhang, Rong; Zhu, Jiangyu; Wang, Teng; Zhao, Yan; Lu, Xuefeng; Liu, Yunqi; Chemical science 15 (2024) 4590–4601; doi:10.1039/d3sc05074b

data_1571057
_publ_section_title
;
 From &#x3c0;-conjugated macrocycles to heterocycloarenes based on
 benzo[2,1-<i>b</i>:3,4-<i>b</i>']dithiophene (BDTh): size- and
 geometry-dependent host-guest properties.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              4590
_journal_page_last               4601
_journal_paper_doi               10.1039/d3sc05074b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C120 H132 O12 S6, 2.5(C60), 0.5(C7 H8), 0.25(C S2)'
_chemical_formula_sum            'C273.75 H136 O12 S6.5'
_chemical_formula_weight         3825.21
_chemical_name_systematic        MS6T@C60
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                78.0030(10)
_cell_angle_beta                 84.786(2)
_cell_angle_gamma                86.057(2)
_cell_formula_units_Z            2
_cell_length_a                   19.7811(6)
_cell_length_b                   21.1752(6)
_cell_length_c                   22.0693(6)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      68.059
_cell_measurement_theta_min      2.246
_cell_volume                     8993.0(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            187981
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.160
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0826 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.8328.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             3957
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene, methanol, CS2'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.525
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3199
_refine_ls_number_reflns         31617
_refine_ls_number_restraints     5593
_refine_ls_restrained_S_all      2.270
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1787
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4833
_refine_ls_wR_factor_ref         0.5162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21474
_reflns_number_total             31617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05074b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1571054--1571057.cif.'
_cod_original_formula_sum        'C273.75 H136 O12 S6.50'
_cod_database_code               1571057
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C252-C253 = C253-C254
 1.54 with sigma of 0.02
 C306-C307 = C307-C308
 1.54 with sigma of 0.02
 C1J-C1K = C1K-C1P
 1.54 with sigma of 0.02
 C247-C248 = C248-C249
 1.54 with sigma of 0.02
 C274-C2E = C2E-C2F
 1.54 with sigma of 0.02
 C1B-C1C = C1C-C1D
 1.54 with sigma of 0.02
 S8-C235 = C235-S7
 1.56 with sigma of 0.02
 C85-C86 = C86-C108
 1.39 with sigma of 0.02
 C310-C311
 1.5 with sigma of 0.01
 C98-C120 = C120-C119
 1.39 with sigma of 0.02
 C120-C114
 1.39 with sigma of 0.01
 C95-C96 = C96-C97
 1.39 with sigma of 0.02
 C73-C92 = C92-C93
 1.39 with sigma of 0.02
 C1X-C1W = C1W-C1V
 1.54 with sigma of 0.02
 C93-C94 = C94-C95
 1.39 with sigma of 0.02
 C91-C92 = C92-C73
 1.39 with sigma of 0.02
 O1-C292
 1.43 with sigma of 0.02
 C90-C87 = C87-C86
 1.39 with sigma of 0.02
 C68-C89 = C89-C88
 1.39 with sigma of 0.02
 C293-C294 = C294-C295
 1.54 with sigma of 0.02
 C103-C118 = C118-C117
 1.39 with sigma of 0.02
 C107-C106 = C106-C117
 1.39 with sigma of 0.02
 C110-C109 = C109-C90
 1.39 with sigma of 0.02
 C73-C74 = C74-C95
 1.39 with sigma of 0.02
 C74-C95 = C95-C96
 1.39 with sigma of 0.02
 C1O-C1N = C1N-C1M
 1.54 with sigma of 0.02
 C86-C87 = C87-C88
 1.39 with sigma of 0.02
 C89-C88 = C88-C70
 1.39 with sigma of 0.02
 C98-C97 = C97-C113
 1.39 with sigma of 0.02
 C1L-O1
 1.43 with sigma of 0.02
 C69-C68
 1.39 with sigma of 0.01
 C81-C80 = C82-C81 = C82-C67 = C67-C66 = C80-C66
 1.47 with sigma of 0.01
 C64-C63 = C63-C62 = C62-C61 = C65-C61 = C65-C64
 1.47 with sigma of 0.01
 C85-C84 = C84-C83 = C83-C104 = C105-C104 = C85-C105
 1.47 with sigma of 0.01
 C114-C113
 1.47 with sigma of 0.01
 C102-C81
 1.38 with sigma of 0.01
 C77-C76
 1.38 with sigma of 0.01
 C1M-C1L
 1.54 with sigma of 0.02
 C76-C75
 1.47 with sigma of 0.01
 C76-C63
 2.408 with sigma of 0.01
 C1I-C1J
 1.54 with sigma of 0.02
 O12-C1Y
 1.43 with sigma of 0.02
 C196-C195 = C195-C194
 1.54 with sigma of 0.02
 O12-C193
 1.43 with sigma of 0.02
 O7-C2A
 1.43 with sigma of 0.02
 C193-C194
 1.54 with sigma of 0.02
 C1Y-C1X
 1.54 with sigma of 0.02
 O2-C287
 1.43 with sigma of 0.02
 C287-C288
 1.54 with sigma of 0.02
 C2A-C2B
 1.54 with sigma of 0.02
 O2-C1I
 1.43 with sigma of 0.02
 C307-C306
 1.54 with sigma of 0.02
 C211-C212
 1.54 with sigma of 0.02
 C2B-C2C
 1.54 with sigma of 0.01
 O4-C211
 1.43 with sigma of 0.02
 C292-C293
 1.54 with sigma of 0.02
 O4-C1A
 1.43 with sigma of 0.02
 C1A-C1B
 1.54 with sigma of 0.02
 C212-C213 = C213-C214
 1.54 with sigma of 0.02
 C1A-C1B = C1B-C1C
 1.54 with sigma of 0.02
 C252-C1G = C1G-C1H
 1.54 with sigma of 0.02
 C211-C212 = C212-C213
 1.54 with sigma of 0.02
 C247-C1E = C1E-C1F
 1.54 with sigma of 0.02
 C292-C293 = C293-C294
 1.54 with sigma of 0.02
 C2B-C2C = C2C-C2D
 1.54 with sigma of 0.02
 C233-C306 = C306-C307
 1.54 with sigma of 0.02
 C2A-C2B = C2B-C2C
 1.54 with sigma of 0.02
 O7-C307
 2.78 with sigma of 0.01
 C274-C275 = C275-C276
 1.54 with sigma of 0.02
 C230-C231 = C231-C232
 1.54 with sigma of 0.02
 C229-C1Q = C1Q-C1R
 1.54 with sigma of 0.02
 C229-C230 = C230-C231
 1.54 with sigma of 0.02
 C1Q-C1R = C1R-C1S
 1.54 with sigma of 0.02
 C288-C289 = C289-C290
 1.54 with sigma of 0.02
 C3-C15 = C15-C16
 1.39 with sigma of 0.02
 C5-C4 = C4-C17
 1.39 with sigma of 0.02
 C17-C4 = C4-C3
 1.39 with sigma of 0.02
 C5-C4 = C4-C3
 1.39 with sigma of 0.02
 C34-C16 = C16-C15
 1.39 with sigma of 0.02
 C59-C49 = C49-C48
 1.39 with sigma of 0.02
 C20-C19
 1.39 with sigma of 0.01
 C40-C41
 1.39 with sigma of 0.01
 C44-C43
 1.39 with sigma of 0.01
 C161-C176 = C176-C175
 1.47 with sigma of 0.02
 C161-C160 = C160-C159
 1.47 with sigma of 0.02
 C171-C170
 1.47 with sigma of 0.01
 C178-C169 = C178-C177 = C177-C164 = C165-C164 = C169-C165
 1.47 with sigma of 0.01
 C177-C176
 1.38 with sigma of 0.01
 C178-C173
 1.38 with sigma of 0.01
 C170-C169
 1.38 with sigma of 0.01
 C177-C178 = C178-C169
 1.47 with sigma of 0.02
 C162-C161 = C164-C163 = C177-C176
 1.38 with sigma of 0.01
 C176-C161 = C163-C162
 1.47 with sigma of 0.01
 C172-C155 = C156-C155 = C174-C156 = C174-C173 = C173-C172
 1.47 with sigma of 0.01
 C157-C137
 1.38 with sigma of 0.01
 C157-C156 = C159-C158 = C175-C174
 1.47 with sigma of 0.01
 C172-C155 = C155-C156
 1.47 with sigma of 0.02
 C173-C174 = C174-C156
 1.47 with sigma of 0.02
 C180-C148 = C148-C147
 1.47 with sigma of 0.02
 C166-C167 = C167-C147
 1.47 with sigma of 0.02
 C147-C146 = C145-C144 = C168-C167
 1.38 with sigma of 0.01
 C146-C144
 2.3 with sigma of 0.01
 C167-C146
 2.3 with sigma of 0.01
 C147-C130
 2.3 with sigma of 0.01
 C140-C139 = C138-C124 = C126-C125
 1.38 with sigma of 0.01
 C139-C138 = C140-C126 = C125-C124
 1.47 with sigma of 0.01
 C129-C128 = C125-C121
 1.47 with sigma of 0.01
 C128-C127 = C129-C121 = C126-C125
 1.38 with sigma of 0.01
 C145-C128 = C128-C129
 1.47 with sigma of 0.02
 C145-C146 = C146-C130
 1.47 with sigma of 0.02
 C157-C158 = C158-C139
 1.47 with sigma of 0.02
 C132-C131
 1.47 with sigma of 0.01
 C128-C129 = C129-C130
 1.47 with sigma of 0.02
 C121-C122
 1.47 with sigma of 0.01
 C133-C132
 1.47 with sigma of 0.01
 C121-C122 = C122-C123
 1.47 with sigma of 0.02
 C122-C123
 1.47 with sigma of 0.001
 C153-C154
 1.47 with sigma of 0.001
 C126-C124
 2.3 with sigma of 0.01
 C142-C128
 2.3 with sigma of 0.01
 C125-C127
 2.3 with sigma of 0.01
 C129-C125
 2.3 with sigma of 0.01
 C126-C121
 2.3 with sigma of 0.01
 C127-C129
 2.3 with sigma of 0.01
 C146-C131
 2.3 with sigma of 0.01
 C150-C131
 2.37 with sigma of 0.01
 C123-C136
 2.37 with sigma of 0.01
 C135-C124
 2.37 with sigma of 0.01
 C123-C138
 2.37 with sigma of 0.01
 C122-C133
 2.37 with sigma of 0.01
 C132-C122
 1.38 with sigma of 0.01
 C135-C122
 2.37 with sigma of 0.01
 C135-C123
 1.38 with sigma of 0.01
 C135-C133
 2.37 with sigma of 0.01
 C135-C134
 1.47 with sigma of 0.01
 C149-C148
 1.38 with sigma of 0.01
 C147-C149
 2.37 with sigma of 0.01
 C179-C151
 1.47 with sigma of 0.01
 C178-C170
 2.37 with sigma of 0.01
 C176-C164
 2.37 with sigma of 0.01
 C165-C170
 2.37 with sigma of 0.01
 C166-C169
 2.37 with sigma of 0.01
 C144-C128
 2.37 with sigma of 0.01
 C127-C143
 2.37 with sigma of 0.01
 C139-C158 = C158-C157
 1.47 with sigma of 0.02
 C138-C137 = C137-C157
 1.47 with sigma of 0.02
 C139-C138 = C138-C137
 1.47 with sigma of 0.02
 C155-C154
 1.38 with sigma of 0.01
 C154-C156
 2.37 with sigma of 0.01
 C137-C154
 2.37 with sigma of 0.01
 C157-C155
 2.37 with sigma of 0.01
 C136-C155
 2.37 with sigma of 0.01
 C157-C156
 1.38 with sigma of 0.01
 C158-C156
 2.37 with sigma of 0.01
 C159-C174
 2.37 with sigma of 0.01
 C157-C174
 2.37 with sigma of 0.01
 C130-C131
 1.38 with sigma of 0.01
 C148-C179
 2.37 with sigma of 0.01
 C151-C149
 2.37 with sigma of 0.01
 C148-C150
 2.37 with sigma of 0.01
 C179-C150
 2.37 with sigma of 0.01
 C151-C153
 2.37 with sigma of 0.01
 C152-C150
 2.37 with sigma of 0.01
 C180-C151
 2.37 with sigma of 0.01
 C132-C150
 2.37 with sigma of 0.01
 C133-C149
 2.37 with sigma of 0.01
 C134-C133
 1.38 with sigma of 0.01
 C125-C121 = C121-C122
 1.47 with sigma of 0.02
 C123-C124 = C124-C125
 1.47 with sigma of 0.02
 C123-C122 = C122-C121
 1.47 with sigma of 0.02
 C125-C124 = C124-C123
 1.47 with sigma of 0.02
 C159-C157
 2.37 with sigma of 0.01
 C175-C158
 2.37 with sigma of 0.01
 C152-C172
 2.37 with sigma of 0.01
 C153-C155
 2.37 with sigma of 0.01
 C154-C152
 2.37 with sigma of 0.01
 C132-C121
 2.37 with sigma of 0.01
 C131-C122
 2.37 with sigma of 0.01
 C136-C157
 2.37 with sigma of 0.01
 C144-C143 = C143-C162
 1.47 with sigma of 0.02
 C143-C145
 2.37 with sigma of 0.01
 C143-C141
 2.37 with sigma of 0.01
 C127-C145
 2.37 with sigma of 0.01
 C142-C144
 2.37 with sigma of 0.01
 C145-C168
 2.37 with sigma of 0.01
 C147-C145
 2.37 with sigma of 0.01
 C162-C176
 2.37 with sigma of 0.01
 C175-C177
 2.37 with sigma of 0.01
 C173-C177
 2.37 with sigma of 0.01
 C176-C178
 2.37 with sigma of 0.01
 C148-C146 = C149-C147
 2.37 with sigma of 0.01
 C151-C170
 2.37 with sigma of 0.01
 C32-C31 = C31-C30 = C30-C13 = C14-C13 = C32-C14
 1.47 with sigma of 0.01
 C46-C45 = C45-C27 = C28-C27 = C29-C28 = C46-C29
 1.47 with sigma of 0.01
 C38-C37 = C37-C36 = C36-C18 = C19-C18 = C38-C19
 1.47 with sigma of 0.01
 C16-C15 = C3-C15 = C4-C3 = C4-C17 = C17-C16
 1.47 with sigma of 0.01
 C51-C50 = C50-C33 = C34-C33 = C35-C34 = C51-C35
 1.47 with sigma of 0.01
 C55-C54 = C60-C55 = C60-C52 = C53-C52 = C54-C53
 1.47 with sigma of 0.01
 C7-C21 = C21-C20 = C5-C20 = C6-C5 = C7-C6
 1.47 with sigma of 0.01
 C142-C127 = C127-C126
 1.47 with sigma of 0.02
 C142-C160
 2.37 with sigma of 0.01
 C143-C161
 2.37 with sigma of 0.01
 C136-C135 = C135-C134
 1.47 with sigma of 0.02
 C171-C152
 1.47 with sigma of 0.01
 C153-C171
 2.37 with sigma of 0.01
 C162-C168
 2.37 with sigma of 0.01
 C143-C163
 2.37 with sigma of 0.01
 C144-C163
 2.37 with sigma of 0.01
 O12-C1W
 2.5 with sigma of 0.01
 C145-C129
 2.37 with sigma of 0.01
 C33-C49
 2.37 with sigma of 0.01
 C50-C49
 1.38 with sigma of 0.01
 C49-C58
 2.37 with sigma of 0.01
 C6-C20
 2.37 with sigma of 0.01
 C134-C153
 1.47 with sigma of 0.01
 C192-C191
 1.5 with sigma of 0.01
 C189-C190
 1.5 with sigma of 0.01
 C111-C116
 1.38 with sigma of 0.01
 C131-C129
 2.37 with sigma of 0.01
 C7-C8
 1.38 with sigma of 0.01
 C1J-C1P
 2.515 with sigma of 0.04
 C247-C249
 2.515 with sigma of 0.04
 C306-C308
 2.515 with sigma of 0.04
 C274-C2F
 2.515 with sigma of 0.04
 C1B-C1D
 2.515 with sigma of 0.04
 C85-C108
 2.408 with sigma of 0.04
 C98-C119
 2.408 with sigma of 0.04
 C95-C97
 2.408 with sigma of 0.04
 C73-C93
 2.408 with sigma of 0.04
 C93-C95
 2.408 with sigma of 0.04
 C91-C73
 2.408 with sigma of 0.04
 C90-C86
 2.408 with sigma of 0.04
 C68-C88
 2.408 with sigma of 0.04
 O1-C293
 2.426 with sigma of 0.04
 C103-C117
 2.408 with sigma of 0.04
 C107-C117
 2.408 with sigma of 0.04
 C1O-C1M
 2.515 with sigma of 0.04
 C110-C90
 2.408 with sigma of 0.04
 C73-C95
 2.408 with sigma of 0.04
 C74-C96
 2.408 with sigma of 0.04
 C293-C295
 2.515 with sigma of 0.04
 C86-C88
 2.408 with sigma of 0.04
 C89-C70
 2.408 with sigma of 0.04
 O12-C194
 2.426 with sigma of 0.04
 C98-C113
 2.408 with sigma of 0.04
 C1M-O1
 2.426 with sigma of 0.04
 O12-C1X
 2.426 with sigma of 0.04
 O2-C1J
 2.426 with sigma of 0.04
 O7-C2B
 2.426 with sigma of 0.04
 C1X-C1V
 2.515 with sigma of 0.04
 C196-C194
 2.515 with sigma of 0.04
 O7-C307
 2.426 with sigma of 0.04
 O2-C288
 2.426 with sigma of 0.04
 O7-C306
 2.426 with sigma of 0.04
 O4-C212
 2.426 with sigma of 0.04
 O4-C1B
 2.426 with sigma of 0.04
 C1A-C1C
 2.515 with sigma of 0.04
 C252-C1H
 2.515 with sigma of 0.04
 C211-C213
 2.515 with sigma of 0.04
 C212-C214
 2.515 with sigma of 0.04
 C252-C254
 2.515 with sigma of 0.04
 C247-C1F
 2.515 with sigma of 0.04
 C292-C294
 2.515 with sigma of 0.04
 C2A-C2C
 2.515 with sigma of 0.04
 C2B-C2D
 2.515 with sigma of 0.04
 C233-C307
 2.515 with sigma of 0.04
 C274-C276
 2.515 with sigma of 0.04
 C229-C1R
 2.515 with sigma of 0.04
 C229-C231
 2.515 with sigma of 0.04
 C1Q-C1S
 2.515 with sigma of 0.04
 C230-C232
 2.515 with sigma of 0.04
 C288-C290
 2.515 with sigma of 0.04
 C3-C16
 2.408 with sigma of 0.04
 C5-C17
 2.408 with sigma of 0.04
 C17-C3
 2.408 with sigma of 0.04
 C5-C3
 2.408 with sigma of 0.04
 C34-C15
 2.408 with sigma of 0.04
 C59-C48
 2.408 with sigma of 0.04
 C161-C159
 2.379 with sigma of 0.04
 C161-C175
 2.379 with sigma of 0.04
 C177-C169
 2.379 with sigma of 0.04
 C172-C156
 2.379 with sigma of 0.04
 C173-C156
 2.379 with sigma of 0.04
 C166-C147
 2.379 with sigma of 0.04
 C180-C147
 2.379 with sigma of 0.04
 C145-C129
 2.379 with sigma of 0.04
 C145-C130
 2.379 with sigma of 0.04
 C157-C139
 2.379 with sigma of 0.04
 C128-C130
 2.379 with sigma of 0.04
 C121-C123
 2.379 with sigma of 0.04
 C139-C157
 2.379 with sigma of 0.04
 C138-C157
 2.379 with sigma of 0.04
 C139-C137
 2.379 with sigma of 0.04
 C123-C125
 2.379 with sigma of 0.04
 C125-C122
 2.379 with sigma of 0.04
 C125-C123
 2.379 with sigma of 0.04
 C123-C121
 2.379 with sigma of 0.04
 C144-C162
 2.379 with sigma of 0.04
 C142-C126
 2.379 with sigma of 0.04
 C136-C134
 2.379 with sigma of 0.04
 S8-S7
 3.12 with sigma of 0.04
 C316-C310 \\sim C312-C310
 with sigma of 0.02
3. Restrained planarity
 C312, C315, C316, C314, C311, C313, C310
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1P \\sim C288 \\sim C290 \\sim C287 \\sim C1J \\sim C289 \\sim C1K \\sim C1I:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C307 \\sim C2B \\sim C233 \\sim C2A \\sim C2C \\sim C2D \\sim C308 \\sim C306:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C248 \\sim C1E \\sim C1F \\sim C247 \\sim C249: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C275 \\sim C274 \\sim C2E \\sim C2F \\sim C276: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C235 \\sim S8 \\sim S7: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C61 \\sim C92 \\sim C93 \\sim C73 \\sim C91 \\sim C110 \\sim C94 \\sim C72
\\sim C74 \\sim C71 \\sim C90 \\sim C111 \\sim C109 \\sim C112 \\sim C95 \\sim
C62 \\sim C75 \\sim C70 \\sim C87 \\sim C116 \\sim C108 \\sim C113 \\sim C96
\\sim C63 \\sim C76 \\sim C69 \\sim C88 \\sim C86 \\sim C115 \\sim C107 \\sim
C97 \\sim C114 \\sim C65 \\sim C64 \\sim C77 \\sim C68 \\sim C89 \\sim C85
\\sim C117 \\sim C106 \\sim C98 \\sim C120 \\sim C66 \\sim C78 \\sim C99 \\sim
C67 \\sim C84 \\sim C83 \\sim C105 \\sim C118 \\sim C119 \\sim C80 \\sim C81
\\sim C79 \\sim C100 \\sim C82 \\sim C104 \\sim C103 \\sim C101 \\sim C102:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1D \\sim C212 \\sim C213 \\sim C1C \\sim C211 \\sim C214 \\sim C1B \\sim C1A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C293 \\sim C292 \\sim C294 \\sim C295: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O12 \\sim C193 \\sim C196 \\sim C195 \\sim C194 \\sim C1V \\sim C1W \\sim C1X
\\sim C1Y: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C254 \\sim C253 \\sim C252 \\sim C1H \\sim C1G: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C231 \\sim C1R \\sim C232 \\sim C1S \\sim C1Q \\sim C230: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C2 \\sim C1 \\sim C10 \\sim C6 \\sim C3 \\sim C12 \\sim C9 \\sim C11 \\sim C5
\\sim C7 \\sim C4 \\sim C15 \\sim C13 \\sim C8 \\sim C26 \\sim C28 \\sim C20
\\sim C21 \\sim C17 \\sim C16 \\sim C14 \\sim C30 \\sim C24 \\sim C25 \\sim C27
\\sim C29 \\sim C19 \\sim C22 \\sim C18 \\sim C34 \\sim C32 \\sim C31 \\sim C23
\\sim C43 \\sim C45 \\sim C46 \\sim C38 \\sim C39 \\sim C36 \\sim C33 \\sim C35
\\sim C48 \\sim C41 \\sim C42 \\sim C44 \\sim C47 \\sim C37 \\sim C40 \\sim C50
\\sim C51 \\sim C49 \\sim C56 \\sim C57 \\sim C58 \\sim C53 \\sim C54 \\sim C52
\\sim C59 \\sim C55 \\sim C60: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C166 \\sim C170 \\sim C179 \\sim C169 \\sim C171 \\sim C180 \\sim C151 \\sim
C165 \\sim C178 \\sim C152 \\sim C172 \\sim C148 \\sim C150 \\sim C164 \\sim
C173 \\sim C177 \\sim C153 \\sim C155 \\sim C167 \\sim C149 \\sim C147 \\sim
C133 \\sim C163 \\sim C174 \\sim C175 \\sim C176 \\sim C134 \\sim C154 \\sim
C156 \\sim C168 \\sim C131 \\sim C146 \\sim C132 \\sim C162 \\sim C159 \\sim
C161 \\sim C135 \\sim C136 \\sim C157 \\sim C144 \\sim C130 \\sim C145 \\sim
C122 \\sim C143 \\sim C158 \\sim C160 \\sim C123 \\sim C137 \\sim C129 \\sim
C128 \\sim C121 \\sim C142 \\sim C139 \\sim C141 \\sim C124 \\sim C138 \\sim
C127 \\sim C125 \\sim C140 \\sim C126: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O12: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C295 \\sim C294 \\sim C293 \\sim C292 \\sim O1 \\sim C1L \\sim C1M \\sim C1N
\\sim C1O: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(S7) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(S8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C90)
\\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C112) \\sim Ueq,
Uanis(C95) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C86) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C114)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C117)
\\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C312) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(C314) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C310) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C190) \\sim Ueq, Uanis(C189) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C29) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C37) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C60) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C166) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C151) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C173) \\sim Ueq,
Uanis(C177) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C167) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C174) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C156) \\sim Ueq, Uanis(C168) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C132) \\sim Ueq,
Uanis(C162) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C161) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(C122) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C137) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C126) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 O2, C1P, C288, C290, C287, C1J, C289, C1K, C1I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O7, C307, C2B, C233, C2A, C2C, C2D, C308, C306
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C275, C274, C2E, C2F, C276
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C248, C1E, C1F, C247, C249
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O4, C1D, C212, C213, C211, C214, C1B, C1B, C1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O1, C293, C292, C294, C295
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C193, C196, C195, C194, C1V, C1W, C1X, C1Y, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C254, C253, C252, C1H, C1G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C231, C1R, C229, C232, C1S, C1Q, C230
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C2, C10, C6, C3, C12, C9, C11, C5, C7, C4, C15, C13, C8, C26, C28, C20,
 C21, C17, C16, C14, C30, C24, C25, C27, C29, C19, C22, C18, C34, C32, C31, C23,
  C43, C45, C46, C38, C39, C36, C33, C35, C48, C41, C42, C44, C47, C37, C40,
 C50, C51, C49, C56, C57, C58, C53, C54, C52, C59, C55, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C166, C170, C179, C169, C171, C180, C151, C165, C178, C152, C172, C148, C150,
 C164, C173, C177, C153, C155, C167, C149, C147, C133, C163, C174, C175, C176,
 C134, C154, C156, C168, C131, C146, C132, C162, C159, C161, C135, C136, C157,
 C144, C130, C145, C122, C143, C158, C160, C123, C137, C129, C128, C121, C142,
 C139, C141, C124, C138, C127, C125, C140, C126
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1O, C1N, C1M, C1L, O1, C295, C294, C293, C292
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Others
 Sof(H25J)=Sof(H25K)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=Sof(C1G)=Sof(H1GA)=
 Sof(H1GB)=1-FVAR(1)
 Sof(C254)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C253)=Sof(H25D)=Sof(H25E)=
 Sof(H25H)=Sof(H25I)=FVAR(1)
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C1B)=
 Sof(H1BA)=Sof(H1BB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(2)
 Sof(C212)=Sof(H21A)=Sof(H21B)=Sof(C213)=Sof(H21C)=Sof(H21D)=Sof(C211)=
 Sof(H21E)=Sof(H21F)=Sof(C214)=Sof(H21G)=Sof(H21H)=Sof(H21I)=FVAR(2)
 Sof(C307)=Sof(H30A)=Sof(H30B)=Sof(C233)=Sof(H23C)=Sof(H23D)=Sof(C308)=
 Sof(H30C)=Sof(H30D)=Sof(H30E)=Sof(C306)=Sof(H30F)=Sof(H30G)=1-FVAR(3)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C2C)=Sof(H2CA)=
 Sof(H2CB)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=Sof(H2DC)=FVAR(3)
 Sof(C275)=Sof(H27C)=Sof(H27D)=Sof(H27I)=Sof(H27J)=Sof(C276)=Sof(H27P)=
 Sof(H27Q)=Sof(H27R)=1-FVAR(4)
 Sof(H27G)=Sof(H27H)=Sof(C2E)=Sof(H2EA)=Sof(H2EB)=Sof(C2F)=Sof(H2FA)=Sof(H2FB)=
 Sof(H2FC)=FVAR(4)
 Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(H22C)=Sof(H22D)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=
 Sof(H1SC)=Sof(C1Q)=Sof(H1QA)=Sof(H1QB)=1-FVAR(5)
 Sof(C231)=Sof(H23A)=Sof(H23B)=Sof(H22A)=Sof(H22B)=Sof(C232)=Sof(H23E)=
 Sof(H23F)=Sof(H23G)=Sof(C230)=Sof(H23H)=Sof(H23I)=FVAR(5)
 Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(C1K)=
 Sof(H1KA)=Sof(H1KB)=Sof(C1I)=Sof(H1IA)=Sof(H1IB)=1-FVAR(6)
 Sof(C288)=Sof(H28A)=Sof(H28B)=Sof(C290)=Sof(H29G)=Sof(H29H)=Sof(H29I)=
 Sof(C287)=Sof(H28C)=Sof(H28D)=Sof(C289)=Sof(H28E)=Sof(H28F)=FVAR(6)
 Sof(C1V)=Sof(H1VA)=Sof(H1VB)=Sof(H1VC)=Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(C1X)=
 Sof(H1XA)=Sof(H1XB)=Sof(C1Y)=Sof(H1YA)=Sof(H1YB)=1-FVAR(7)
 Sof(C193)=Sof(H19H)=Sof(H19I)=Sof(C196)=Sof(H19J)=Sof(H19K)=Sof(H19L)=
 Sof(C195)=Sof(H19M)=Sof(H19N)=Sof(C194)=Sof(H19O)=Sof(H19P)=FVAR(7)
 Sof(C248)=Sof(H24A)=Sof(H24B)=Sof(H24E)=Sof(H24F)=Sof(C249)=Sof(H24I)=
 Sof(H24J)=Sof(H24K)=1-FVAR(8)
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(H24G)=
 Sof(H24H)=FVAR(8)
 Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(C1N)=Sof(H1NA)=
 Sof(H1NB)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(H1OC)=1-FVAR(9)
 Sof(C293)=Sof(H29A)=Sof(H29B)=Sof(C292)=Sof(H29C)=Sof(H29D)=Sof(C294)=
 Sof(H29E)=Sof(H29F)=Sof(C295)=Sof(H29J)=Sof(H29K)=Sof(H29L)=FVAR(9)
 Fixed Sof: C170(0.5) C180(0.5) C166(0.5) C167(0.5) C179(0.5) C149(0.5)
 C148(0.5) C147(0.5) C146(0.5) C130(0.5) C131(0.5) C133(0.5) C132(0.5)
 C122(0.5) C123(0.5) C135(0.5) C134(0.5) C150(0.5) C152(0.5) C151(0.5)
 C153(0.5) C154(0.5) C136(0.5) C171(0.5) C172(0.5) C155(0.5) C156(0.5)
 C174(0.5) C173(0.5) C177(0.5) C164(0.5) C165(0.5) C169(0.5) C178(0.5)
 C126(0.5) C140(0.5) C127(0.5) C142(0.5) C143(0.5) C144(0.5) C145(0.5)
 C128(0.5) C139(0.5) C141(0.5) C129(0.5) C138(0.5) C158(0.5) C160(0.5)
 C121(0.5) C125(0.5) C124(0.5) C137(0.5) C159(0.5) C157(0.5) C161(0.5)
 C162(0.5) C168(0.5) C163(0.5) C175(0.5) C176(0.5) C315(0.5) H315(0.5)
 C316(0.5) H316(0.5) C311(0.5) C312(0.5) H312(0.5) C313(0.5) H313(0.5)
 C314(0.5) H314(0.5) C310(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C235(0.25)
 S8(0.25) S7(0.25)
 Fixed X: C21(0.07906) C14(-0.041739) C18(0.155961) C35(0.128671)
 C34(0.082789) C75(0.328191) C308(0.884589) C146(0.37523) C152(0.5449)
 Fixed Y: C21(0.707129) C14(0.93226) C18(0.85177) C35(0.95593) C34(0.96931)
 C75(0.8339) C308(0.75876) C146(0.414559) C152(0.45236)
 Fixed Z: C21(1.24521) C14(1.061361) C18(1.14428) C35(1.14311) C34(1.09304)
 C75(0.772779) C308(0.516469) C146(0.59127) C152(0.37914) C235(0.48595)
7.a Riding coordinates:
 C1D(H1DA,H1DB,H1DC), C1P(H1PA,H1PB,H1PC), C2F(H2FA,H2FB,H2FC), C249(H24I,H24J,
 H24K), C308(H30C,H30D,H30E), C310(H31A,H31B,H31C)
7.b Secondary CH2 refined with riding coordinates:
 C293(H29A,H29B), C248(H24A,H24B), C307(H30A,H30B), C271(H27A,H27B), C206(H20A,
 H20B), C1E(H1EA,H1EB), C253(H25D,H25E), C251(H25F,H25G), C275(H27C,H27D),
 C2B(H2BA,H2BB), C292(H29C,H29D), C294(H29E,H29F), C231(H23A,H23B), C246(H24C,
 H24D), C233(H23C,H23D), C1R(H1RA,H1RB), C207(H20C,H20D), C273(H27E,H27F),
 C252(H25J,H25K), C252(H25H,H25I), C208(H20E,H20F), C274(H27G,H27H), C274(H27I,
 H27J), C247(H24E,H24F), C247(H24G,H24H), C191(H19A,H19B), C190(H19C,H19D),
 C229(H22A,H22B), C229(H22C,H22D), C212(H21A,H21B), C270(H27N,H27O), C2A(H2AA,
 H2AB), C189(H18A,H18B), C2E(H2EA,H2EB), C269(H26A,H26B), C288(H28A,H28B),
 C287(H28C,H28D), C213(H21C,H21D), C1J(H1JA,H1JB), C1C(H1CA,H1CB), C211(H21E,
 H21F), C2C(H2CA,H2CB), C1G(H1GA,H1GB), C289(H28E,H28F), C1B(H1BA,H1BB),
 C1A(H1AA,H1AB), C306(H30F,H30G), C1Q(H1QA,H1QB), C230(H23H,H23I), C1K(H1KA,
 H1KB), C1I(H1IA,H1IB), C193(H19H,H19I), C195(H19M,H19N), C194(H19O,H19P),
 C1W(H1WA,H1WB), C1X(H1XA,H1XB), C1Y(H1YA,H1YB), C1L(H1LA,H1LB), C1M(H1MA,H1MB),
  C1N(H1NA,H1NB)
7.c Aromatic/amide H refined with riding coordinates:
 C237(H237), C281(H281), C200(H200), C204(H204), C260(H260), C222(H222),
 C282(H282), C262(H262), C240(H240), C203(H203), C241(H241), C259(H259),
 C197(H197), C278(H278), C301(H301), C300(H300), C219(H219), C298(H298),
 C257(H257), C285(H285), C182(H182), C244(H244), C217(H217), C220(H220),
 C315(H315), C316(H316), C312(H312), C313(H313), C314(H314)
7.d Fitted hexagon refined as free rotating group:
 C315(C316,C311,C312,C313,C314)
7.e Idealised Me refined as rotating group:
 C254(H25A,H25B,H25C), C1F(H1FA,H1FB,H1FC), C1H(H1HA,H1HB,H1HC), C272(H27K,
 H27L,H27M), C209(H20G,H20H,H20I), C290(H29G,H29H,H29I), C192(H19E,H19F,H19G),
 C232(H23E,H23F,H23G), C214(H21G,H21H,H21I), C295(H29J,H29K,H29L), C2D(H2DA,
 H2DB,H2DC), C276(H27P,H27Q,H27R), C1S(H1SA,H1SB,H1SC), C196(H19J,H19K,H19L),
 C1V(H1VA,H1VB,H1VC), C1O(H1OA,H1OB,H1OC)
;
_shelx_res_checksum              44085
_shelx_hkl_checksum              66919
_olex2_submission_special_instructions 'No special instructions were received'