Porous MOFs with geometric mismatch between trimers and octatopic pyrene-based ligands for low-temperature methane storage.
Wang, Kun; Cao, Honghao; Zhong, Yuanlong; Yang, Zhenning; Shi, Hancheng; Xiong, Zhangyi; Mu, Yuqiao; Chen, Zhijie; Chemical communications (Cambridge, England) 60 (2024) 15055–15058; doi:10.1039/d4cc04907a

data_7134010
_publ_section_title
;
 Porous MOFs with geometric mismatch between trimers and octatopic
 pyrene-based ligands for low-temperature methane storage.
;
_journal_issue                   100
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15055
_journal_page_last               15058
_journal_paper_doi               10.1039/d4cc04907a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C192 H100 Cr6 O38, 50[C3H7NO]'
_chemical_formula_sum            'C192 H100 Cr6 O38'
_chemical_formula_weight         3326.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.679(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.956(7)
_cell_length_b                   18.611(5)
_cell_length_c                   40.282(11)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    275.0
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.18
_cell_volume                     20915(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7085
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.1097
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            151447
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         0.861
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5877
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0835 after correction.
The Ratio of minimum to maximum transmission is 0.7886.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.528
_exptl_crystal_description       prism
_exptl_crystal_F_000             3400
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         41477
_refine_ls_number_restraints     2761
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1150P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2178
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.948
_reflns_number_gt                28178
_reflns_number_total             41477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04907a2.cif
_cod_data_source_block           Cr_TBPP
_cod_depositor_comments
'Adding full bibliography for 7134009--7134010.cif.'
_cod_original_cell_volume        20914(10)
_cod_database_code               7134010
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.47048
 0.52952
2. Restrained distances
 C2-C1 = C5-C4 = C4-C3
 1.37 with sigma of 0.02
 C2-C3
 1.38 with sigma of 0.02
 O15-O16
 2.2 with sigma of 0.001
 O16-C87
 1.2 with sigma of 0.001
 C1-C6 = C6-C5
 1.36 with sigma of 0.02
 O15-C87
 1.2 with sigma of 0.001
 C87-C84
 1.4 with sigma of 0.001
 C107-C103
 1.4 with sigma of 0.001
 C112-C103
 2.55 with sigma of 0.02
 C56-C35
 1.4 with sigma of 0.001
 C103-C108
 2.55 with sigma of 0.02
 C68-C58
 1.5 with sigma of 0.001
 C61-C60
 1.4 with sigma of 0.001
 C101-C98
 1.4 with sigma of 0.001
 C142-C133
 1.4 with sigma of 0.001
 C48-C45
 1.4 with sigma of 0.001
 C26-C23
 1.39 with sigma of 0.001
 C32-C25 = C31-C30
 1.39 with sigma of 0.001
 C28-C27
 1.39 with sigma of 0.001
 C32-C31
 1.39 with sigma of 0.001
 C27-C26
 1.39 with sigma of 0.001
 C119-C115 = C120-C119 = C121-C120 = C122-C116 = C125-C117 = C125-C124 = C124-
 C123
 1.39 with sigma of 0.001
 C81-C77
 1.4 with sigma of 0.001
 C88-C79
 1.4 with sigma of 0.001
 C75-C33
 1.4 with sigma of 0.001
 C135-C131
 1.4 with sigma of 0.001
 C148-C145
 1.4 with sigma of 0.001
 C129-C118
 1.4 with sigma of 0.001
 C149-C128
 1.4 with sigma of 0.001
 C126-C169
 1.4 with sigma of 0.001
 C114-C105
 1.4 with sigma of 0.001
 C162-C151
 1.4 with sigma of 0.001
 C168-C165
 1.4 with sigma of 0.001
 C141-C138
 1.4 with sigma of 0.001
 O37-C141
 1.2 with sigma of 0.001
 O10-C141
 1.2 with sigma of 0.001
 O12-C55
 1.2 with sigma of 0.001
 C158-C156
 1.4 with sigma of 0.001
 O19-C03U
 1.2 with sigma of 0.001
 O20-C03U
 1.2 with sigma of 0.001
 O17-C156
 1.2 with sigma of 0.001
 O18-C156
 1.2 with sigma of 0.001
 C36-C22
 1.4 with sigma of 0.001
 C52-C55
 1.4 with sigma of 0.001
 C94-C91
 1.4 with sigma of 0.001
 C14-C12
 1.4 with sigma of 0.001
 C24-C29 = C24-C23 = C24-C25
 1.39 with sigma of 0.001
 C49-C40
 1.4 with sigma of 0.001
 C175-C173
 1.4 with sigma of 0.001
 C10-C20
 1.4 with sigma of 0.001
 C38-C42
 1.4 with sigma of 0.001
 C161-C8
 1.4 with sigma of 0.001
 C182-C171
 1.4 with sigma of 0.001
 C178-C181
 1.4 with sigma of 0.001
 C2-C6 = C6-C4 = C5-C3
 2.37 with sigma of 0.04
 C2-C4
 2.38 with sigma of 0.04
 C1-C5
 2.36 with sigma of 0.04
 C2-C1 \\sim C1-C6 \\sim C6-C5 \\sim C5-C4 \\sim C4-C3 \\sim C3-C2
 with sigma of 0.02
 C112-C103 \\sim C108-C103
 with sigma of 0.02
 C2-C4 \\sim C2-C6 \\sim C4-C6 \\sim C5-C1 \\sim C5-C3 \\sim C3-C1
 with sigma of 0.04
3. Restrained planarity
 C107, C108, C112, C103
 with sigma of 0.01
 C103, C104, C102, C107
 with sigma of 0.01
 C2, C1, C6, C5, C4, C3
 with sigma of 0.1
 C03U, C96, C95, C100
 with sigma of 0.01
 C106, C105, C104, C114
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C172 \\sim C142 \\sim C104 \\sim C59 \\sim C133 \\sim C184 \\sim C86 \\sim C177
\\sim C96 \\sim C176 \\sim C58 \\sim C175 \\sim C161 \\sim C180 \\sim C36 \\sim
C179 \\sim C135 \\sim C178 \\sim C47 \\sim C72 \\sim C109 \\sim C65 \\sim C123
\\sim C80 \\sim C159 \\sim C79 \\sim C13 \\sim C78 \\sim C84 \\sim C77 \\sim
C48 \\sim C76 \\sim C137 \\sim C75 \\sim C100 \\sim C150 \\sim C43 \\sim C149
\\sim C129 \\sim C154 \\sim C153 \\sim C107 \\sim C152 \\sim C169 \\sim C151
\\sim C141 \\sim C186 \\sim C22 \\sim C183 \\sim C7 \\sim C73 \\sim C9 \\sim
C174 \\sim C11 \\sim C69 \\sim C82 \\sim C57 \\sim C40 \\sim C01D \\sim C38
\\sim C34 \\sim C144 \\sim C70 \\sim C146 \\sim C187 \\sim C139 \\sim C62 \\sim
C21 \\sim C167 \\sim C98 \\sim C166 \\sim C124 \\sim C165 \\sim C45 \\sim C164
\\sim C148 \\sim C163 \\sim C131 \\sim C162 \\sim C63 \\sim C170 \\sim C111
\\sim C66 \\sim C010 \\sim C127 \\sim C168 \\sim C188 \\sim C29 \\sim C61 \\sim
C25 \\sim C185 \\sim C105 \\sim C181 \\sim C31 \\sim C64 \\sim C160 \\sim C94
\\sim C158 \\sim C71 \\sim C189 \\sim C67 \\sim C10 \\sim C173 \\sim C8 \\sim
C33 \\sim C12 \\sim C171 \\sim C32 \\sim C182 \\sim C81 \\sim C60 \\sim C83
\\sim C35 \\sim C85 \\sim C122 \\sim C41 \\sim C120 \\sim C37 \\sim C23 \\sim
C39 \\sim C30 \\sim C145 \\sim C117 \\sim C143 \\sim C128 \\sim C147 \\sim C88
\\sim C136 \\sim C93 \\sim C138 \\sim C92 \\sim C140 \\sim C91 \\sim C20 \\sim
C90 \\sim C95 \\sim C89 \\sim C99 \\sim C28 \\sim C97 \\sim C121 \\sim C156
\\sim C14 \\sim C42 \\sim C15 \\sim C44 \\sim C16 \\sim C46 \\sim C74 \\sim C18
\\sim C134 \\sim C19 \\sim C130 \\sim C115 \\sim C132 \\sim C26 \\sim C55 \\sim
C114 \\sim C03U \\sim C87 \\sim C119 \\sim C110 \\sim C50 \\sim C112 \\sim C51
\\sim C108 \\sim C52 \\sim C68 \\sim C53 \\sim C56 \\sim C54 \\sim C126 \\sim
C49 \\sim C24 \\sim C116 \\sim C118 \\sim C103 \\sim C27 \\sim C102 \\sim C113
\\sim C101 \\sim C125 \\sim C106: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C2 \\sim C1 \\sim C6 \\sim C5 \\sim C4 \\sim C3: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Uanis(O4) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C130) \\sim Ueq, Uanis(C145)
\\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(O32) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(O31)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(O30) \\sim Ueq, Uanis(C158) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(O22) \\sim Ueq,
Uanis(C44) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(O21) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O37)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(O36) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(O10) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C147)
\\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(O5) \\sim Ueq,
Uanis(C156) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O33) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(O20) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(C53) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C160) \\sim Ueq,
Uanis(O14) \\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C177)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C175) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C180) \\sim Ueq,
Uanis(C140) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C178)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C134)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C149) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C154) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C186) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C183) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C174)
\\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C166) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C163) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C61) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C185) \\sim Ueq, Uanis(C146) \\sim Ueq,
Uanis(C181) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C139)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C173)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C96) \\sim Ueq,
Uanis(C171) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C182) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C120)
\\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C128)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C121)
\\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C29) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C155) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C101) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C108) \\sim Ueq:
with sigma of 0.0001 and sigma for terminal atoms of 0.0002
5. Rigid body (RIGU) restrains
 C2, C1, C6, C5, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed U11: O16(0.054965) C87(0.077953) C109(0.077998) C110(0.078)
 C111(0.077998) C112(0.078) C107(0.077998) C108(0.077997) C17(0.054892)
 O13(0.054087) C2(0.076845) C1(0.078263) C6(0.076974) C5(0.07736) C4(0.077876)
 C3(0.078263) O56(0.078778) C155(0.077489) O7(0.078907) O9(0.061378)
 C157(0.078134) O8(0.059443)
 Fixed U22: O16(0.055) C87(0.079) C109(0.079) C110(0.079) C111(0.079)
 C112(0.079) C107(0.079) C108(0.079) C17(0.052) O13(0.052) C2(0.079) C1(0.079)
 C6(0.079) C5(0.079) C4(0.079) C3(0.079) O56(0.079) C155(0.079) O7(0.079)
 O9(0.054) C157(0.079) O8(0.051)
 Fixed U33: O16(0.055) C87(0.079) C109(0.079) C110(0.079) C111(0.079)
 C112(0.079) C107(0.079) C108(0.079) C17(0.05) O13(0.054) C2(0.079) C1(0.079)
 C6(0.079) C5(0.079) C4(0.079) C3(0.079) O56(0.079) C155(0.079) O7(0.079)
 O9(0.068) C157(0.079) O8(0.061)
 Fixed X: O16(0.782499) C17(1.210011) C2(0.59502) C1(0.551381) C6(0.54144)
 C5(0.57523) C4(0.618961) C3(0.628991) O56(0.690321) C155(0.65377) O7(0.643121)
 O9(0.315821) C157(0.31146) O8(0.27338)
 Fixed Y: O16(0.964709) C17(0.03628) C2(0.83235) C1(0.8168) C6(0.83682)
 C5(0.87219) C4(0.88801) C3(0.868351) O56(0.9401) C155(0.92872) O7(0.92304) O9(-
 0.043911) C157(-0.01002) O8(-0.00623)
 Fixed Z: O16(0.70165) C17(0.801921) C2(0.78574) C1(0.76987) C6(0.737659)
 C5(0.72091) C4(0.73632) C3(0.76877) O56(0.734448) C155(0.71735) O7(0.6877)
 O9(0.74035) C157(0.71522) O8(0.700469)
7.a Aromatic/amide H refined with riding coordinates:
 C177(H177), C176(H176), C180(H180), C179(H179), C80(H80), C78(H78), C76(H76),
 C150(H150), C154(H154), C152(H152), C183(H183), C184(H184), C186(H186),
 C187(H187), C167(H167), C166(H166), C164(H164), C163(H163), C66(H66), C62(H62),
  C63(H63), C65(H65), C72(H72), C73(H73), C69(H69), C70(H70), C120(H120),
 C93(H93), C92(H92), C90(H90), C89(H89), C34(H34), C15(H15), C16(H16), C18(H18),
  C19(H19), C26(H26), C113(H113), C119(H119), C50(H50), C51(H51), C53(H53),
 C54(H54), C102(H102), C106(H106), C104(H104), C31(H31), C21(H21), C160(H160),
 C159(H159), C7(H7), C189(H189), C9(H9), C13(H13), C11(H11), C32(H32), C86(H86),
  C82(H82), C83(H83), C85(H85), C41(H41), C37(H37), C39(H39), C144(H144),
 C143(H143), C147(H147), C146(H146), C136(H136), C137(H137), C139(H139),
 C140(H140), C100(H100), C99(H99), C97(H97), C96(H96), C124(H124), C43(H43),
 C44(H44), C46(H46), C47(H47), C134(H134), C130(H130), C132(H132), C109(H109),
 C111(H111), C112(H112), C108(H108), C57(H57), C59(H59), C01D(H01D), C127(H127),
  C170(H170), C172(H172), C174(H174), C27(H27), C125(H125), C2(H2), C6(H6),
 C5(H5), C3(H3)
7.b Fitted hexagon refined as free rotating group:
 C177(C176,C175,C180,C179,C178), C80(C79,C78,C77,C76,C75), C150(C149,C154,C153,
 C152,C151), C183(C184,C185,C186,C187,C182), C167(C166,C165,C164,C163,C162),
 C66(C61,C62,C63,C64,C65), C71(C72,C73,C68,C69,C70), C88(C93,C92,C91,C90,C89),
 C28(C33,C34,C35,C30,C29), C14(C15,C16,C74,C18,C19), C114(C113,C118,C117,C116,
 C115), C50(C51,C52,C53,C54,C49), C103(C102,C101,C106,C105,C104), C22(C23,C24,
 C25,C20,C21), C160(C159,C158,C7,C189,C161), C10(C9,C8,C13,C12,C11), C86(C81,
 C82,C83,C84,C85), C40(C41,C36,C37,C38,C39), C145(C144,C143,C142,C147,C146),
 C136(C137,C138,C139,C140,C135), C95(C100,C99,C98,C97,C96), C42(C43,C44,C45,C46,
 C47), C134(C129,C130,C131,C132,C133), C109(C110,C111,C112,C107,C108), C56(C57,
 C58,C59,C60,C01D), C126(C121,C122,C123,C128,C127), C169(C170,C171,C172,C173,
 C174)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              86681
_shelx_hkl_checksum              7892
_shelx_fab_checksum              51329
_olex2_submission_special_instructions 'No special instructions were received'