Tuning the porosity of triangular supramolecular adsorbents for superior haloalkane isomer separations
Hua, Bin; Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Zhang, Gengwu; Baslyman, Walaa S.; Sessler, Jonathan; Khashab, Niveen M.; Chemical Science  (2021) –; doi:10.1039/D1SC03509F

data_1564598
_publ_section_title
;
 Tuning the porosity of triangular supramolecular adsorbents for superior
 haloalkane isomer separations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03509F
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety
'5(C4 H9 Cl), 1.05(C51 H70 N6 O6), 2(C51 H72 N6 O6), 0.95(C51 H71 N6 O6)'
_chemical_formula_sum            'C224 H329.95 Cl5 N24 O24'
_chemical_formula_weight         3920.30
_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   mixed
_audit_creation_date             2020-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.5250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.9529(3)
_cell_length_b                   49.9513(16)
_cell_length_c                   12.3951(3)
_cell_measurement_reflns_used    5790
_cell_measurement_temperature    120.04
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.27
_cell_volume                     5650.2(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.04
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44278
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.232
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0822 before and 0.0640 after correction. The Ratio of minimum to maximum transmission is 0.9254. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             2119
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 4183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(8)
_refine_ls_extinction_coef       0.0071(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2040
_refine_ls_number_reflns         18680
_refine_ls_number_restraints     2030
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0944
_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^)+(0.1740P)^2^+1.6884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                13131
_reflns_number_total             18680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03509f2.cif
_cod_data_source_block           20201215
_cod_database_code               1564598
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.987
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C2AA = C2AA-C3AA
 1.54 with sigma of 0.02
 C2AA-C3AA = C3AA-C4AA
 1.54 with sigma of 0.02
 C102-C103 = C103-C104
 1.54 with sigma of 0.02
 Cl1A-C102
 1.79 with sigma of 0.02
 Cl1A-C1AA
 1.79 with sigma of 0.02
 Cl2-C106
 1.79 with sigma of 0.02
 C106-C107 = C107-C108
 1.54 with sigma of 0.02
 C107-C108 = C108-C109
 1.54 with sigma of 0.02
 Cl2A-C5AA
 1.79 with sigma of 0.02
 C5AA-C6AA = C6AA-C7AA
 1.54 with sigma of 0.02
 C6AA-C7AA = C7AA-C8AA
 1.54 with sigma of 0.02
 Cl1-C102
 1.79 with sigma of 0.02
 Cl3-C110
 1.79 with sigma of 0.02
 C110-C111 = C111-C112
 1.54 with sigma of 0.02
 C111-C112 = C112-C113
 1.54 with sigma of 0.02
 C87-C88A = C88A-C89A
 1.54 with sigma of 0.02
 C89A-C90A = C90A-C91A
 1.54 with sigma of 0.02
 C90A-C91A = C91A-C86
 1.54 with sigma of 0.02
 C86-C91 = C91-C90
 1.54 with sigma of 0.02
 C91-C90 = C90-C89
 1.54 with sigma of 0.02
 C90-C89 = C89-C88
 1.54 with sigma of 0.02
 C89-C88 = C88-C87
 1.54 with sigma of 0.02
 C103-C104 = C104-C105
 1.54 with sigma of 0.02
 C1AA-C3AA
 2.515 with sigma of 0.04
 C2AA-C4AA
 2.515 with sigma of 0.04
 C102-C104
 2.515 with sigma of 0.04
 Cl1A-C103
 2.723 with sigma of 0.04
 Cl1A-C2AA
 2.723 with sigma of 0.04
 Cl2-C107
 2.723 with sigma of 0.04
 C106-C108
 2.515 with sigma of 0.04
 C107-C109
 2.515 with sigma of 0.04
 Cl2A-C6AA
 2.723 with sigma of 0.04
 C5AA-C7AA
 2.515 with sigma of 0.04
 C6AA-C8AA
 2.515 with sigma of 0.04
 Cl1-C103
 2.723 with sigma of 0.04
 Cl3-C111
 2.723 with sigma of 0.04
 C110-C112
 2.515 with sigma of 0.04
 C111-C113
 2.515 with sigma of 0.04
 C87-C89A
 2.515 with sigma of 0.04
 C89A-C91A
 2.515 with sigma of 0.04
 C90A-C86
 2.515 with sigma of 0.04
 C86-C90
 2.515 with sigma of 0.04
 C91-C89
 2.515 with sigma of 0.04
 C90-C88
 2.515 with sigma of 0.04
 C89-C87
 2.515 with sigma of 0.04
 C103-C105
 2.515 with sigma of 0.04
 O12-C97 \\sim O12A-C97
 with sigma of 0.02
 O12A-C1A \\sim O12-C100
 with sigma of 0.02
 O11A-C94 \\sim O11-C94
 with sigma of 0.02
 O11A-C99A \\sim O11-C99
 with sigma of 0.02
 O8-C67 \\sim O8-C67A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 C23-C22 \\sim C23A-C22A
 with sigma of 0.02
 C24-C23 \\sim C24A-C23A
 with sigma of 0.02
 C24-C19 \\sim C24A-C19A
 with sigma of 0.02
 O1-C10 \\sim O1A-C10A
 with sigma of 0.02
 O1A-C15A \\sim O1-C15
 with sigma of 0.02
 C38A-C37A \\sim C38-C37
 with sigma of 0.02
 C39A-C38A \\sim C39-C38
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C41A-C40A \\sim C41-C40
 with sigma of 0.02
 C41-C36 \\sim C41A-C36A
 with sigma of 0.02
 C10A-C15A \\sim C10-C15
 with sigma of 0.02
 C77-C76 \\sim C77A-C76
 with sigma of 0.02
 C78A-C77A \\sim C78-C77
 with sigma of 0.02
 C79-C78 \\sim C79-C78A
 with sigma of 0.02
 C81-C80 \\sim C81A-C80A
 with sigma of 0.02
 C80-C79 \\sim C80A-C79
 with sigma of 0.02
 C81-C76 \\sim C81A-C76
 with sigma of 0.02
 O8A-C67A \\sim O8-C67
 with sigma of 0.02
 O9-C77 \\sim O9A-C77A
 with sigma of 0.02
 O9A-C82A \\sim O9-C82
 with sigma of 0.02
 O10A-C83A \\sim O10-C83
 with sigma of 0.02
 O10A-C80A \\sim O10-C80
 with sigma of 0.02
 C77-C82 \\sim C77A-C82A
 with sigma of 0.02
 C80A-C83A \\sim C80-C83
 with sigma of 0.02
 O1A-C9A \\sim O1A-C11A
 with sigma of 0.02
 O5A-C43A \\sim O5A-C45A
 with sigma of 0.02
 C44A-C42A \\sim C48A-C42A
 with sigma of 0.02
 O4A-C33A \\sim O4-C33
 with sigma of 0.02
 O4-C29 \\sim O4-C31
 with sigma of 0.02
 C8A-C10A \\sim C8A-C14A
 with sigma of 0.02
 C8-C10 \\sim C8-C14
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.02
 O4A-C29A \\sim O4A-C31A
 with sigma of 0.02
 O7A-C66A \\sim O7-C66
 with sigma of 0.02
3. Restrained planarity
 C76, C79, O9A, O10A, C77A, C78A, C80A, C81A
 with sigma of 0.1
 O1A, C10A, C9A, C14A, C13A, C12A, C11A, O2A
 with sigma of 0.1
 O5A, C44A, C45A, C46A, C47A, C48A, C43A, O6A
 with sigma of 0.1
 O4, C29, C28, C27, C26, C31, C30, C34, O3, C25
 with sigma of 0.1
 O3A, C29A, C28A, C27A, C26A, C31A, C30A, O4A, C25A, C34A
 with sigma of 0.1
 C60, C63, O7A, O8A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O2A \\sim O2 \\sim C16 \\sim C16A \\sim O1A \\sim O1 \\sim C15A \\sim C15:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O3A \\sim C27A \\sim O3 \\sim C32A \\sim C32 \\sim O4A \\sim O4 \\sim C33 \\sim
C33A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C15A \\sim C15 \\sim C49 \\sim C3AA \\sim Cl1A \\sim C1AA \\sim C2AA \\sim C4AA
\\sim C102 \\sim Cl1 \\sim C103 \\sim C104 \\sim C105 \\sim Cl2 \\sim C106
\\sim C107 \\sim C108 \\sim C109 \\sim C5AA \\sim Cl2A \\sim C6AA \\sim C7AA
\\sim C8AA \\sim C112 \\sim Cl3 \\sim C110 \\sim C111 \\sim C113: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C91A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C82)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl1A, C1AA, C2AA, C3AA, C4AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl2A, C5AA, C6AA, C7AA, C8AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl2, C106, C107, C108, C109
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl3, C110, C111, C112, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, O11, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C94, O11A, C99A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C97, O12A, C1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C97, O12, C100
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O8, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O8, C67A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, O1, C10, C15, C9, C8, C14, C12, N2, C13, C17, C1, C3, O2, N3, N1, C2, C4,
  C16, C18, C19, C51, C7, C5, N4, C20, C24, C46, C6, C25, C21, C23, C45, C47,
 C26, C22, C44, O6, C48, C27, C31, O5, C43, C50, O3, C28, C30, C49, C42, C32,
 C29, O4, N6, C34, C33, C35, C37, N5, C36, C38, C41, C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11A, O1A, C15A, C10A, C9A, C8A, C14A, C12A, N2A, C13A, C17A, C0AA, C3A, O2A,
 N3A, N1A, C2A, C4A, C16A, C18A, C19A, C51A, C7A, C5A, N4A, C20A, C24A, C46A,
 C6A, C25A, C21A, C23A, C45A, C47A, C26A, C22A, C44A, O6A, C48A, C27A, C31A,
 O5A, C43A, C50A, O3A, C28A, C30A, C49A, C42A, C32A, C29A, O4A, N6A, C34A, C33A,
  C35A, C37A, N5A, C36A, C38A, C41A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C87, C88A, C89A, C90A, C91A, C86
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C86, C91, C90, C89, C88, C87
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O9, O10, C76, C77, C78, C79, C80, C81, C82, C83
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C76, C79, O9A, O10A, C77A, C78A, C80A, C81A, C82A, C83A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O7, O8, C60, C61, C62, C63, C64, C65, C66, C67
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C60, C63, C67A, O7A, O8A, C66A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Cl1A)=Sof(C1AA)=Sof(H1AD)=Sof(H1AE)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=
 Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AC)=Sof(H4AD)=Sof(H4AE)=
 Sof(Cl2A)=Sof(C5AA)=Sof(H5AC)=Sof(H5AD)=Sof(C6AA)=Sof(H6AC)=Sof(H6AD)=
 Sof(C7AA)=Sof(H7AC)=Sof(H7AD)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=
 Sof(H86A)=Sof(H87A)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=
 Sof(H90D)=Sof(O11A)=Sof(C99A)=Sof(H99D)=Sof(H99E)=Sof(H99F)=Sof(O12A)=Sof(C1A)=
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(N3A)=
 Sof(C8A)=Sof(H8A)=Sof(C12A)=Sof(C11A)=Sof(H11A)=Sof(C10A)=Sof(C9A)=Sof(C14A)=
 Sof(H14A)=Sof(C13A)=Sof(N2A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C0AA)=Sof(H0AA)=
 Sof(H0AB)=Sof(C3A)=Sof(H3A)=Sof(O2A)=Sof(N1A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C18A)=
 Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(C7A)=
 Sof(H7AA)=Sof(H7AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(N4A)=Sof(C20A)=Sof(H20A)=
 Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C25A)=Sof(H25A)=
 Sof(H25B)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(C23A)=Sof(H23A)=Sof(H23B)=
 Sof(C22A)=Sof(H22A)=Sof(H22B)=Sof(O6A)=Sof(O5A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=
 Sof(H45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(H48A)=Sof(C50A)=Sof(H50A)=
 Sof(H50B)=Sof(H50C)=Sof(O3A)=Sof(C49A)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C42A)=
 Sof(H42A)=Sof(H42B)=Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C29A)=
 Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(C26A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(O4A)=
 Sof(N6A)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 Sof(C35A)=Sof(H35A)=Sof(H35B)=Sof(C37A)=Sof(H37A)=Sof(N5A)=Sof(C36A)=Sof(H36A)=
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(C39A)=
 Sof(H39A)=Sof(H39B)=Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(O1A)=Sof(C15A)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C88A)=Sof(H88C)=Sof(H88D)=Sof(C91A)=Sof(H91C)=
 Sof(H91D)=Sof(O9A)=Sof(O10A)=Sof(C77A)=Sof(C78A)=Sof(H78A)=Sof(C80A)=Sof(C81A)=
 Sof(H81A)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=Sof(C83A)=Sof(H83D)=
 Sof(H83E)=Sof(H83F)=Sof(O7A)=Sof(O8A)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=
 1-FVAR(1)
 Sof(Cl1)=Sof(C102)=Sof(H10F)=Sof(H10G)=Sof(C103)=Sof(H10H)=Sof(H10I)=
 Sof(C104)=Sof(H10J)=Sof(H10K)=Sof(C105)=Sof(H10L)=Sof(H10M)=Sof(H10N)=Sof(Cl2)=
 Sof(C106)=Sof(H10O)=Sof(H10P)=Sof(C107)=Sof(H10Q)=Sof(H10R)=Sof(C108)=
 Sof(H10S)=Sof(H10T)=Sof(C109)=Sof(H10U)=Sof(H10V)=Sof(H10W)=Sof(O1)=Sof(O2)=
 Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(N1)=Sof(N2)=Sof(N3)=Sof(N4)=Sof(N5)=
 Sof(N6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(C8)=Sof(H8B)=Sof(H8C)=Sof(C12)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(C9)=Sof(C14)=
 Sof(H14)=Sof(C13)=Sof(C15)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16)=Sof(H16D)=
 Sof(H16E)=Sof(H16F)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(C18)=Sof(H18C)=Sof(H18D)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21C)=Sof(H21D)=Sof(C22)=
 Sof(H22C)=Sof(H22D)=Sof(C23)=Sof(H23C)=Sof(H23D)=Sof(C24)=Sof(H24C)=Sof(H24D)=
 Sof(C25)=Sof(H25C)=Sof(H25D)=Sof(C29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(C26)=
 Sof(C31)=Sof(H31)=Sof(C30)=Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34)=Sof(H34C)=Sof(H34D)=Sof(C35)=Sof(H35C)=
 Sof(H35D)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38C)=Sof(H38D)=
 Sof(C39)=Sof(H39C)=Sof(H39D)=Sof(C40)=Sof(H40C)=Sof(H40D)=Sof(C41)=Sof(H41C)=
 Sof(H41D)=Sof(C42)=Sof(H42C)=Sof(H42D)=Sof(C43)=Sof(C44)=Sof(C45)=Sof(H45)=
 Sof(C46)=Sof(C47)=Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49D)=Sof(H49E)=Sof(H49F)=
 Sof(C50)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51)=Sof(H51C)=Sof(H51D)=Sof(O7)=
 Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(C66)=Sof(H66A)=Sof(H66B)=
 Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C77)=Sof(C78)=Sof(H78)=
 Sof(C80)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C83)=
 Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(H86)=Sof(H87)=Sof(C88)=Sof(H88A)=Sof(H88B)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=Sof(H91A)=
 Sof(H91B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C100)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(1)
 Fixed Sof: Cl3(0.5) C110(0.5) H11B(0.5) H11C(0.5) C111(0.5) H11D(0.5)
 H11E(0.5) C112(0.5) H11F(0.5) H11G(0.5) C113(0.5) H11H(0.5) H11I(0.5) H11J(0.5)
7.a Riding coordinates:
 C105(H10L,H10M,H10N), C66A(H66D,H66E,H66F)
7.b Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C19(H19), C20(H20), C36(H36), C37(H37), C53(H53), C54(H54),
 C69(H69), C70(H70), C86(H86), C86(H86A), C87(H87), C87(H87A), C3A(H3A),
 C2A(H2A), C19A(H19A), C20A(H20A), C37A(H37A), C36A(H36A)
7.c Secondary CH2 refined with riding coordinates:
 C102(H10F,H10G), C103(H10H,H10I), C104(H10J,H10K), C1AA(H1AD,H1AE), C2AA(H2AA,
 H2AB), C3AA(H3AA,H3AB), C106(H10O,H10P), C107(H10Q,H10R), C108(H10S,H10T),
 C5AA(H5AC,H5AD), C6AA(H6AC,H6AD), C7AA(H7AC,H7AD), C110(H11B,H11C), C111(H11D,
 H11E), C112(H11F,H11G), C1(H1A,H1B), C4(H4A,H4B), C7(H7A,H7B), C8(H8B,H8C),
 C17(H17C,H17D), C18(H18C,H18D), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D),
  C24(H24C,H24D), C25(H25C,H25D), C34(H34C,H34D), C35(H35C,H35D), C38(H38C,
 H38D), C39(H39C,H39D), C40(H40C,H40D), C41(H41C,H41D), C42(H42C,H42D),
 C51(H51C,H51D), C01Q(H01A,H01B), C52(H52A,H52B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C68(H68A,H68B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
  C84(H84A,H84B), C85(H85A,H85B), C88(H88A,H88B), C89(H89A,H89B), C89A(H89C,
 H89D), C90(H90A,H90B), C90A(H90C,H90D), C91(H91A,H91B), C92(H92A,H92B),
 C101(H10D,H10E), C17A(H17A,H17B), C0AA(H0AA,H0AB), C4A(H4AA,H4AB), C18A(H18A,
 H18B), C51A(H51A,H51B), C7A(H7AA,H7AB), C5A(H5AA,H5AB), C24A(H24A,H24B),
 C6A(H6AA,H6AB), C25A(H25A,H25B), C21A(H21A,H21B), C23A(H23A,H23B), C22A(H22A,
 H22B), C42A(H42A,H42B), C34A(H34A,H34B), C35A(H35A,H35B), C38A(H38A,H38B),
 C41A(H41A,H41B), C39A(H39A,H39B), C40A(H40A,H40B), C88A(H88C,H88D), C91A(H91C,
 H91D)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C14(H14), C28(H28), C31(H31), C45(H45), C48(H48),
 C62(H62), C65(H65), C78(H78), C81(H81), C95(H95), C98(H98), C8A(H8A),
 C11A(H11A), C14A(H14A), C45A(H45A), C48A(H48A), C28A(H28A), C31A(H31A),
 C78A(H78A), C81A(H81A)
7.e Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C14,C13), C29(C28,C27,C26,C31,C30), C43(C44,C45,C46,C47,C48),
 C63(C62,C61,C60,C65,C64), C76(C77,C78,C79,C80,C81), C12A(C11A,C10A,C9A,C14A,
 C13A), C43A(C44A,C45A,C46A,C47A,C48A), C29A(C28A,C27A,C26A,C31A,C30A)
7.f Idealised Me refined as rotating group:
 C4AA(H4AC,H4AD,H4AE), C109(H10U,H10V,H10W), C8AA(H8AA,H8AB,H8AC), C113(H11H,
 H11I,H11J), C15(H15D,H15E,H15F), C16(H16D,H16E,H16F), C32(H32D,H32E,H32F),
 C33(H33D,H33E,H33F), C49(H49D,H49E,H49F), C50(H50D,H50E,H50F), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C99(H99A,
 H99B,H99C), C100(H10A,H10B,H10C), C99A(H99D,H99E,H99F), C1A(H1AA,H1AB,H1AC),
 C67A(H67D,H67E,H67F), C16A(H16A,H16B,H16C), C50A(H50A,H50B,H50C), C49A(H49A,
 H49B,H49C), C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C15A(H15A,H15B,H15C),
 C82A(H82D,H82E,H82F), C83A(H83D,H83E,H83F)
;
_shelx_res_checksum              27132
_shelx_hkl_checksum              37859
_shelx_fab_checksum              11589
_olex2_submission_special_instructions 'No special instructions were received'