Structural diversity of copper(i) alkynyl cluster-based coordination polymers utilizing bifunctional pyridine carboxylic acid ligands
Liu, Zheng; Fang, Jun-Jie; Wang, Zhi-Yi; Xie, Yun-Peng; Lu, Xing; Nanoscale 16 (2024) 17817–17824; doi:10.1039/D4NR02543A

data_1572500
_publ_section_title
;
 Structural diversity of copper(i) alkynyl cluster-based coordination
 polymers utilizing bifunctional pyridine carboxylic acid ligands
;
_journal_issue                   38
_journal_name_full               Nanoscale
_journal_page_first              17817
_journal_page_last               17824
_journal_paper_doi               10.1039/D4NR02543A
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety
'C64 H68 Cu11 F12 N3 O10, 0.165[CH3OH], 0.125[C2H3N]'
_chemical_formula_sum            'C64.42 H69.04 Cu11 F12 N3.12 O10.17'
_chemical_formula_weight         1976.64
_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     iterative
_audit_creation_date             2024-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.802(2)
_cell_angle_beta                 109.142(2)
_cell_angle_gamma                108.741(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8797(9)
_cell_length_b                   15.9071(9)
_cell_length_c                   19.7103(13)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.89
_cell_volume                     3995.8(4)
_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  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33691
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_min         2.591
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0356 after correction.
The Ratio of minimum to maximum transmission is 0.7817.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         19759
_refine_ls_number_restraints     1199
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0483P)^2^+1.1857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14024
_reflns_number_total             19759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr02543a2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 1572496--1572504.cif.'
_cod_database_code               1572500
_shelx_shelxl_version_number     2014/7
_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
 C12-F13
 1.29 with sigma of 0.02
 C5-C2
 1.2 with sigma of 0.005
 C74-C73 = C74-C79
 1.55 with sigma of 0.02
 C77-C74 = C74-C76
 1.54 with sigma of 0.02
 C75-C74 = C80-C74 = C78-C74 = C73-C74
 1.54 with sigma of 0.01
 C12-F16
 1.36 with sigma of 0.02
 C80-C74 = C75-C74 = C78-C74
 1.54 with sigma of 0.02
 C12-F18
 1.27 with sigma of 0.02
 C19-F20
 1.29 with sigma of 0.02
 C19-F23
 1.36 with sigma of 0.02
 C19-F25
 1.27 with sigma of 0.02
 C85-C87 = C85-C90
 1.55 with sigma of 0.02
 C84-C85 = C85-C88
 1.54 with sigma of 0.02
 C60-C61 = C61-C62
 1.54 with sigma of 0.02
 C61-C64 = C61-C63
 1.55 with sigma of 0.02
 C106-F107
 1.29 with sigma of 0.02
 C106-F110
 1.36 with sigma of 0.02
 C106-F112
 1.27 with sigma of 0.02
 C113-F114
 1.29 with sigma of 0.02
 C113-F117
 1.36 with sigma of 0.02
 C113-F119
 1.27 with sigma of 0.02
 C91-C85 = C86-C85 = C89-C85
 1.54 with sigma of 0.02
 C68-C67 = C67-C70
 1.54 with sigma of 0.02
 C67-C65 = C67-C69
 1.55 with sigma of 0.02
 C2-C3 = C3-C4
 1.54 with sigma of 0.02
 C3-C1 = C3-C6
 1.55 with sigma of 0.02
 C77-C73 = C77-C79
 2.52 with sigma of 0.04
 C77-C76 = C76-C73 = C73-C79 = C79-C77
 2.5 with sigma of 0.04
 C75-C78 = C78-C80 = C80-C73 = C73-C75
 2.5 with sigma of 0.01
 C77-C76
 2.56 with sigma of 0.04
 C75-C80
 2.52 with sigma of 0.04
 C75-C78
 2.56 with sigma of 0.04
 F24-F21
 2 with sigma of 0.01
 C86-C89 = C86-C91
 2.52 with sigma of 0.04
 F21-F22
 2 with sigma of 0.01
 F22-F24
 2 with sigma of 0.01
 C84-C87 = C84-C90
 2.52 with sigma of 0.04
 C84-C88
 2.56 with sigma of 0.04
 C60-C62
 2.56 with sigma of 0.04
 C60-C64 = C60-C63
 2.52 with sigma of 0.04
 C68-C70
 2.56 with sigma of 0.04
 C68-C65 = C68-C69
 2.52 with sigma of 0.04
 C2-C4
 2.56 with sigma of 0.04
 C2-C1 = C2-C6
 2.52 with sigma of 0.04
 C68-C67 \\sim C68A-C67
 with sigma of 0.02
 C74-C76 \\sim C74-C73 \\sim C74-C79 \\sim C74-C77
 with sigma of 0.02
 C77-C76 \\sim C77-C73 \\sim C77-C79
 with sigma of 0.04
 C19-F20 \\sim C19-F22
 with sigma of 0.02
 C76-C73 \\sim C76-C79 \\sim C73-C79
 with sigma of 0.04
 C19-F23 \\sim C19-F24
 with sigma of 0.02
 C75-C78 \\sim C75-C80
 with sigma of 0.04
 C19-F25 \\sim C19-F21
 with sigma of 0.02
 C80-C72 \\sim C72-C75 \\sim C75-C78 \\sim C78-C72
 with sigma of 0.04
 C12-F13 \\sim C12-F16 \\sim C12-F18
 with sigma of 0.02
 C19-F20 \\sim C19-F23 \\sim C19-F25
 with sigma of 0.02
 F21-C19 \\sim F24-C19 \\sim F22-C19
 with sigma of 0.02
 C12-F13 \\sim C12-F15
 with sigma of 0.02
 F23-C19 \\sim F20-C19 \\sim F25-C19
 with sigma of 0.02
 C19-F22 \\sim C19-F24 \\sim C19-F21
 with sigma of 0.02
 F22-F24 \\sim F24-F21 \\sim F21-F22
 with sigma of 0.02
 C12-F16 \\sim C12-F17
 with sigma of 0.02
 F20-F23 \\sim F23-F25 \\sim F25-F20
 with sigma of 0.03
 C12-F18 \\sim C12-F14
 with sigma of 0.02
 C12-F15 \\sim C12-F14 \\sim C12-F17
 with sigma of 0.02
 C12-F13 \\sim C12-F18 \\sim C12-F16
 with sigma of 0.02
 F13-F16 \\sim F16-F18 \\sim F18-F13
 with sigma of 0.03
 F15-F17 \\sim F17-F14 \\sim F14-F15
 with sigma of 0.03
 C86-C89 \\sim C86-C91
 with sigma of 0.04
 C85-C88 \\sim C85-C87 \\sim C85-C90 \\sim C85-C84
 with sigma of 0.02
 C88-C87 \\sim C88-C90 \\sim C87-C90
 with sigma of 0.04
 C84-C88 \\sim C84-C87 \\sim C84-C90
 with sigma of 0.04
 C61-C62 \\sim C61-C64 \\sim C61-C63 \\sim C61-C60
 with sigma of 0.02
 C62-C64 \\sim C62-C63 \\sim C64-C63
 with sigma of 0.04
 C60-C62 \\sim C60-C64 \\sim C60-C63
 with sigma of 0.04
 C106-F107 \\sim C106-F110 \\sim C106-F112
 with sigma of 0.02
 F107-F110 \\sim F110-F112 \\sim F112-F107
 with sigma of 0.03
 C106-F107 \\sim C106-F109
 with sigma of 0.02
 C106-F110 \\sim C106-F111
 with sigma of 0.02
 C106-F112 \\sim C106-F108
 with sigma of 0.02
 C113-F114 \\sim C113-F117 \\sim C113-F119
 with sigma of 0.02
 F114-F117 \\sim F117-F119 \\sim F119-F114
 with sigma of 0.03
 C113-F114 \\sim C113-F116
 with sigma of 0.02
 C113-F117 \\sim C113-F118
 with sigma of 0.02
 C113-F119 \\sim C113-F115
 with sigma of 0.02
 C67-C70 \\sim C67-C65 \\sim C67-C69 \\sim C67-C68
 with sigma of 0.02
 C70-C65 \\sim C70-C69 \\sim C65-C69
 with sigma of 0.04
 C68-C70 \\sim C68-C65 \\sim C68-C69
 with sigma of 0.04
 C3-C4 \\sim C3-C1 \\sim C3-C6 \\sim C3-C2
 with sigma of 0.02
 C4-C1 \\sim C4-C6 \\sim C1-C6
 with sigma of 0.04
 C2-C4 \\sim C2-C1 \\sim C2-C6
 with sigma of 0.04
 C67-C70 \\sim C67-C70A
 with sigma of 0.02
 C67-C69 \\sim C67-C69A
 with sigma of 0.02
3. Rigid bond restraints
 C5, C26, C27, C28, C30, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C69A, C70A, C68A, C66, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, O7, C8, C9, C10, C19, F20, F23, F25, C12, F13, F16, F18, F15, F14, F17,
 F22, F21, F24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C104, C102, C103, C106, F107, F110, F112, F109, F108, F111, C113, F114, F117,
 F119, F116, F115, F118, O101, O105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C89, C91, C84, C85, C88, C87, C90, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C75, C78, C80, C77, C74, C76, C73, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59, C60, C61, C62, C64, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C68, C67, C70, C65, C69, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O105, C104, C103, C106, F107, F110, F112, F114, O101, C102, C113, F117, F119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O105, C104, C103, C106, F109, F108, F111, O101, C102, C113, F116, F115, F118
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C67, C65, C70A, C68A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C77, C74, C76, C73, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C75, C78, C80, C74, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C77 \\sim C74 \\sim C76 \\sim C73 \\sim C79: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C80 \\sim C74 \\sim C75 \\sim C73 \\sim C78: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C75 \\sim C78 \\sim C80: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C86 \\sim C89 \\sim C91: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C84 \\sim C85 \\sim C88 \\sim C87 \\sim C90: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C60 \\sim C61 \\sim C62 \\sim C64 \\sim C63: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C68 \\sim C67 \\sim C70 \\sim C65 \\sim C69: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C4 \\sim C1 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C70A)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O11) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F21)
\\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C104) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(F107) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F112) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F108) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F114) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F119) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F115) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(O101) \\sim Ueq,
Uanis(O105) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(F107) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F112) \\sim Ueq, Uanis(F114) \\sim Ueq, Uanis(O101) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F117) \\sim Ueq,
Uanis(F119) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F108) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(F116) \\sim Ueq, Uanis(O101) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F115) \\sim Ueq,
Uanis(F118) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C70A)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C69A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C77, C74, C76, C73, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80, C74, C75, C73, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, C78, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, C89, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84, C85, C88, C87, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C61, C62, C64, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C67, C70, C65, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C1, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 1-FVAR(1)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 FVAR(1)
 Sof(F109)=Sof(F108)=Sof(F111)=1-FVAR(2)
 Sof(F107)=Sof(F110)=Sof(F112)=FVAR(2)
 Sof(F15)=Sof(F14)=Sof(F17)=1-FVAR(3)
 Sof(F13)=Sof(F16)=Sof(F18)=FVAR(3)
 Sof(F22)=Sof(F21)=Sof(F24)=1-FVAR(4)
 Sof(F20)=Sof(F23)=Sof(F25)=FVAR(4)
 Sof(F116)=Sof(F115)=Sof(F118)=1-FVAR(5)
 Sof(F114)=Sof(F117)=Sof(F119)=FVAR(5)
 Sof(C2)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(6)
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(6)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(7)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(7)
7.a Riding coordinates:
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C75(H75A,H75B,H75C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C)
7.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C62(H62A,H62B,H62C),
 C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C78(H78A,H78B,H78C), C80(H80A,H80B,
 H80C), C79(H79A,H79B,H79C)
7.c Aromatic/amide H refined with riding coordinates:
 C96(H96), C100(H100), C99(H99), C55(H55), C56(H56), C53(H53), C32(H32),
 C33(H33), C52(H52), C97(H97), C103(H103), C35(H35), C9(H9), C36(H36)
7.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C4(H4A,H4B,
 H4C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C69A(H69D,H69E,H69F), C70A(H70D,H70E,
 H70F), C68A(H68D,H68E,H68F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              80030
_shelx_fab_checksum              67631
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'