Crystal engineering of coordination polymers using flexible tetracarboxylate linkers with embedded cyclohexyldiamine cores
Chahine, Ali Y.; Turner, David R.; Batten, Stuart R.; CrystEngComm 23 (2021) 569–590; doi:10.1039/D0CE01620A

data_7241810
_publ_section_title
;
 Crystal engineering of coordination polymers using flexible
 tetracarboxylate linkers with embedded cyclohexyldiamine cores
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              569
_journal_page_last               590
_journal_paper_doi               10.1039/D0CE01620A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C62 H50 N2 O8.667 Zn2.667'
_chemical_formula_sum            'C62 H50 N2 O8.67 Zn2.67'
_chemical_formula_weight         1136.02
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-04-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-06 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                74.89(3)
_cell_angle_beta                 77.68(3)
_cell_angle_gamma                86.47(3)
_cell_formula_units_Z            6
_cell_length_a                   23.240(5)
_cell_length_b                   30.590(6)
_cell_length_c                   33.170(7)
_cell_measurement_reflns_used    38659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.587
_cell_measurement_theta_min      0.650
_cell_volume                     22241(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            668642
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        19.587
_diffrn_reflns_theta_max         19.587
_diffrn_reflns_theta_min         0.650
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.509
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.4346
_exptl_transmission_factor_min   0.3176
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.794
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2468
_refine_ls_number_reflns         38659
_refine_ls_number_restraints     1745
_refine_ls_restrained_S_all      1.913
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1349
_refine_ls_shift/su_max          0.002
_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          0.3863
_refine_ls_wR_factor_ref         0.4179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26958
_reflns_number_total             38659
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01620a2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241796--7241816.cif.
;
_cod_database_code               7241810
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C115-C116
 1.529 with sigma of 0.02
 C1-O3A
 1.26 with sigma of 0.0001
 C1-O3B
 1.26 with sigma of 0.0001
 C1-O4A
 1.26 with sigma of 0.0001
 C1-O4B
 1.26 with sigma of 0.0001
 C26-O5A
 1.26 with sigma of 0.0001
 C26-O5B
 1.26 with sigma of 0.0001
 C26-O6A
 1.26 with sigma of 0.0001
 C26-O6B
 1.26 with sigma of 0.0001
 C60-O9A
 1.26 with sigma of 0.0001
 C60-O9B
 1.26 with sigma of 0.0001
 C60-O10A
 1.26 with sigma of 0.0001
 C60-O10B
 1.26 with sigma of 0.0001
 C46-O7A
 1.26 with sigma of 0.0001
 C46-O7B
 1.26 with sigma of 0.0001
 C46-O8A
 1.26 with sigma of 0.0001
 C46-O8B
 1.26 with sigma of 0.0001
 C67-O11A
 1.26 with sigma of 0.0001
 C67-O11B
 1.26 with sigma of 0.0001
 C67-O12A
 1.26 with sigma of 0.0001
 C67-O12B
 1.26 with sigma of 0.0001
 C92-O13A
 1.26 with sigma of 0.0001
 C92-O13B
 1.26 with sigma of 0.0001
 C92-O14A
 1.26 with sigma of 0.0001
 C92-O14B
 1.26 with sigma of 0.0001
 C116-O15A
 1.26 with sigma of 0.0001
 C116-O15B
 1.26 with sigma of 0.0001
 C116-O16A
 1.26 with sigma of 0.0001
 C116-O16B
 1.26 with sigma of 0.0001
 C134-O17A
 1.26 with sigma of 0.0001
 C134-O17B
 1.26 with sigma of 0.0001
 C134-O18A
 1.26 with sigma of 0.0001
 C134-O18B
 1.26 with sigma of 0.0001
 C141-O19A
 1.26 with sigma of 0.0001
 C141-O19B
 1.26 with sigma of 0.0001
 C141-O20A
 1.26 with sigma of 0.0001
 C141-O20B
 1.26 with sigma of 0.0001
 C170-O21A
 1.26 with sigma of 0.0001
 C170-O21B
 1.26 with sigma of 0.0001
 C170-O22A
 1.26 with sigma of 0.0001
 C170-O22B
 1.26 with sigma of 0.0001
 C190-O23A
 1.26 with sigma of 0.0001
 C190-O24A
 1.26 with sigma of 0.0001
 C190-O24B
 1.26 with sigma of 0.0001
 C204-O25A
 1.26 with sigma of 0.0001
 C204-O25B
 1.26 with sigma of 0.0001
 C204-O26A
 1.26 with sigma of 0.0001
 C204-O26B
 1.26 with sigma of 0.0001
 C157-C152
 1.345 with sigma of 0.0001
 C134-C133
 1.5 with sigma of 0.0001
 O8A-C46 \\sim O7B-C46
 with sigma of 0.02
 O7A-C46 \\sim O8B-C46
 with sigma of 0.02
3. Restrained planarity
 C203, C204, O25B, O26B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(O11A) \\sim Ueq, Uanis(Zn8A) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O6A)
\\sim Ueq, Uanis(O26A) \\sim Ueq, Uanis(Zn6A) \\sim Ueq, Uanis(Zn7A) \\sim Ueq,
Uanis(Zn7B) \\sim Ueq, Uanis(Zn5B) \\sim Ueq, Uanis(Zn6B) \\sim Ueq,
Uanis(Zn8B) \\sim Ueq, Uanis(Zn5A) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C204)
\\sim Ueq, Uanis(O16A) \\sim Ueq, Uanis(O25A) \\sim Ueq, Uanis(O6B) \\sim Ueq,
Uanis(O5B) \\sim Ueq, Uanis(O16B) \\sim Ueq, Uanis(O25B) \\sim Ueq, Uanis(O15B)
\\sim Ueq, Uanis(O26B) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O15A) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C205) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C115) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C206)
\\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C200) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C197) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C196) \\sim Ueq, Uanis(C198) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C195) \\sim Ueq, Uanis(C199)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C194) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C193) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(N6) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C175)
\\sim Ueq, Uanis(C177) \\sim Ueq, Uanis(C180) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C123) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C178) \\sim Ueq,
Uanis(C185) \\sim Ueq, Uanis(C181) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C184) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C183) \\sim Ueq, Uanis(C99) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C159) \\sim Ueq, Uanis(C158) \\sim Ueq,
Uanis(C186) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C160) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C187) \\sim Ueq,
Uanis(C192) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C130)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C55) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C161) \\sim Ueq, Uanis(C165) \\sim Ueq, Uanis(C154) \\sim Ueq,
Uanis(C156) \\sim Ueq, Uanis(C188) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C164) \\sim Ueq,
Uanis(C153) \\sim Ueq, Uanis(C157) \\sim Ueq, Uanis(C189) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C163) \\sim Ueq, Uanis(C152) \\sim Ueq,
Uanis(C190) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C42) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(O3B) \\sim Ueq, Uanis(O4A)
\\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(O23A) \\sim Ueq, Uanis(O24A) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C85)
\\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(Zn1B) \\sim Ueq, Uanis(Zn2A)
\\sim Ueq, Uanis(Zn3A) \\sim Ueq, Uanis(Zn3B) \\sim Ueq, Uanis(C167) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(O18B) \\sim Ueq, Uanis(O17A) \\sim Ueq,
Uanis(O18A) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(Zn4B) \\sim Ueq, Uanis(O22B) \\sim Ueq,
Uanis(C168) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(Zn1A) \\sim Ueq,
Uanis(Zn2B) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(Zn4A)
\\sim Ueq, Uanis(O8B) \\sim Ueq, Uanis(C169) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O7B) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O10A) \\sim Ueq, Uanis(O10B)
\\sim Ueq, Uanis(O8A) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C141) \\sim Ueq,
Uanis(C68) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(O20A) \\sim Ueq, Uanis(O19A)
\\sim Ueq, Uanis(O19B) \\sim Ueq, Uanis(O20B) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C92) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(O12A) \\sim Ueq, Uanis(O12B)
\\sim Ueq, Uanis(O11B) \\sim Ueq, Uanis(O13B) \\sim Ueq, Uanis(O14B) \\sim Ueq,
Uanis(O13A) \\sim Ueq, Uanis(O14A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(C149) \\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C150) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C208) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C95) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C120) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C140) \\sim Ueq,
Uanis(C139) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C137) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.001
Uanis(O17B) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O4B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O24B) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.001
Uanis(O22A) \\sim Ueq, Uanis(O21B) \\sim Ueq, Uanis(O21A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.001
5. Others
 Sof(C201)=Sof(H201)=Sof(C202)=Sof(H202)=Sof(C205)=Sof(H205)=Sof(C206)=
 Sof(H206)=1-FVAR(1)
 Sof(C210)=Sof(H210)=Sof(C209)=Sof(H209)=Sof(C208)=Sof(H208)=Sof(C207)=
 Sof(H207)=FVAR(1)
 Fixed Sof: C64(0.25) H64(0.25) C63(0.25) H63(0.25) C66(0.25) H66(0.25)
 C65(0.25) H65(0.25) C95(0.5) H95(0.5) C96(0.5) H96(0.5) C97(0.5) H97(0.5)
 C98(0.5) H98(0.5) C138(0.25) H138(0.25) C137(0.25) H137(0.25) C140(0.25)
 H140(0.25) C139(0.25) H139(0.25) C150(0.5) H150(0.5) C151(0.5) H151(0.5)
 C148(0.5) H148(0.5) C149(0.5) H149(0.5) Zn1A(0.75) Zn2A(0.75) Zn3A(0.75)
 Zn4A(0.75) Zn5A(0.5) Zn6A(0.5) Zn7A(0.5) Zn8A(0.5) O3A(0.75) O4A(0.75)
 O5A(0.5) O6A(0.5) O7A(0.75) O8A(0.75) O9A(0.5) O10A(0.5) O11A(0.75) O12A(0.75)
 O13A(0.5) O14A(0.5) O15A(0.5) O16A(0.5) O17A(0.75) O18A(0.75) O19A(0.5)
 O20A(0.5) O21A(0.8) O22A(0.8) O23A(0.75) O24A(0.75) O25A(0.75) O26A(0.75)
 C57(0.75) H57(0.75) C58(0.75) H58(0.75) C61(0.75) H61(0.75) C62(0.75)
 H62(0.75) C89(0.5) H89(0.5) C90(0.5) H90(0.5) C93(0.5) H93(0.5) C94(0.5)
 H94(0.5) C113(0.5) H113(0.5) C114(0.5) H114(0.5) C117(0.5) H117(0.5) C118(0.5)
 H118(0.5) C131(0.75) H131(0.75) C132(0.75) H132(0.75) C135(0.75) H135(0.75)
 C136(0.75) H136(0.75) C143(0.5) H143(0.5) C144(0.5) H144(0.5) C146(0.5)
 H146(0.5) C147(0.5) H147(0.5) Zn1B(0.25) Zn2B(0.25) Zn3B(0.25) Zn4B(0.25)
 Zn5B(0.5) Zn6B(0.5) Zn7B(0.5) Zn8B(0.5) O3(0.25) O3B(0.25) O4B(0.25) O5B(0.5)
 O6B(0.5) O7B(0.25) O8B(0.25) O9B(0.5) O10B(0.5) O11B(0.25) O12B(0.25)
 O13B(0.5) O14B(0.5) O15B(0.5) O16B(0.5) O17B(0.25) O18B(0.25) O19B(0.5)
 O20B(0.5) O21B(0.2) O22B(0.2) O24B(0.25) O25B(0.25) O26B(0.25) C121(0.5)
 H121(0.5) C120(0.5) H120(0.5) C119(0.5) H119(0.5) C122(0.5) H122(0.5)
6.a Ternary CH refined with riding coordinates:
 C29(H29), C32(H32), C99(H99), C102(H102), C173(H173), C176(H176)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B), C49(H49A,H49B), C80(H80A,H80B),
 C81(H81A,H81B), C100(H10A,H10B), C101(H10C,H10D), C103(H10E,H10F), C104(H10G,
 H10H), C105(H10I,H10J), C123(H12A,H12B), C158(H15C,H15D), C159(H15E,H15F),
 C174(H17A,H17B), C175(H17C,H17D), C177(H17E,H17F), C178(H17G,H17H), C179(H17I,
 H17J), C193(H19A,H19B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28),
  C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C47(H47),
 C48(H48), C51(H51), C52(H52), C54(H54), C55(H55), C64(H64), C63(H63), C66(H66),
  C65(H65), C69(H69), C70(H70), C72(H72), C73(H73), C75(H75), C76(H76),
 C78(H78), C79(H79), C83(H83), C84(H84), C86(H86), C87(H87), C95(H95), C96(H96),
  C97(H97), C98(H98), C107(H107), C108(H108), C110(H110), C111(H111),
 C125(H125), C126(H126), C128(H128), C129(H129), C138(H138), C137(H137),
 C140(H140), C139(H139), C150(H150), C151(H151), C148(H148), C149(H149),
 C153(H153), C154(H154), C156(H156), C157(H157), C161(H161), C162(H162),
 C164(H164), C165(H165), C167(H167), C168(H168), C171(H171), C172(H172),
 C181(H181), C182(H182), C184(H184), C185(H185), C187(H187), C188(H188),
 C191(H191), C192(H192), C195(H195), C196(H196), C198(H198), C199(H199),
 C210(H210), C209(H209), C208(H208), C207(H207), C57(H57), C58(H58), C61(H61),
 C62(H62), C89(H89), C90(H90), C93(H93), C94(H94), C113(H113), C114(H114),
 C117(H117), C118(H118), C131(H131), C132(H132), C135(H135), C136(H136),
 C143(H143), C144(H144), C146(H146), C147(H147), C201(H201), C202(H202),
 C205(H205), C206(H206), C121(H121), C120(H120), C119(H119), C122(H122)
6.d Fitted hexagon refined as free rotating group:
 C59(C64,C63,C56,C66,C65), C88(C95,C96,C91,C97,C98), C133(C138,C137,C130,C140,
 C139), C145(C150,C151,C142,C148,C149), C200(C210,C209,C203,C208,C207),
 C121(C115,C120,C119,C112,C122)
;
_shelx_res_checksum              89870
_shelx_fab_checksum              35267
_olex2_submission_special_instructions 'No special instructions were received'