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_1564597
_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         '1(C51 H72 N6 O6), C4 H9 Cl'
_chemical_formula_sum            'C55 H81 Cl N6 O6'
_chemical_formula_weight         957.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.0610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8761(2)
_cell_length_b                   49.9783(10)
_cell_length_c                   12.5730(3)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      68.140
_cell_measurement_theta_min      3.538
_cell_volume                     5710.0(2)
_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      120.0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            44398
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.887
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.306
_diffrn_reflns_theta_min         3.537
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0698 before and 0.0530 after correction. The Ratio of minimum to maximum transmission is 0.8391. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 6710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.083(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1643
_refine_ls_number_reflns         18565
_refine_ls_number_restraints     1698
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1466P)^2^+3.2018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_full    0.794
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                17019
_reflns_number_total             18565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03509f2.cif
_cod_data_source_block           ljh201020
_cod_database_code               1564597
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.891
_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
 C112-C111 = C111-C113
 1.54 with sigma of 0.02
 C111-C113 = C113-C114
 1.54 with sigma of 0.02
 C90-C95 = C95-C105
 1.54 with sigma of 0.02
 C95-C105 = C105-C1
 1.54 with sigma of 0.02
 C67-C117 = C117-C116
 1.39 with sigma of 0.02
 C117-C116 = C116-C70
 1.39 with sigma of 0.02
 C116-C70 = C70-C119
 1.39 with sigma of 0.02
 C70-C119 = C119-C118
 1.39 with sigma of 0.02
 C119-C118 = C118-C67
 1.39 with sigma of 0.02
 C118-C67 = C67-C117
 1.39 with sigma of 0.02
 C121-C122 = C122-C9
 1.39 with sigma of 0.02
 C122-C9 = C9-C123
 1.39 with sigma of 0.02
 C9-C123 = C123-C124
 1.39 with sigma of 0.02
 C123-C124 = C124-C6
 1.39 with sigma of 0.02
 C124-C6 = C6-C121
 1.39 with sigma of 0.02
 C128-C127 = C127-C132
 1.54 with sigma of 0.02
 C127-C132 = C132-C131
 1.54 with sigma of 0.02
 C132-C131 = C131-C130
 1.54 with sigma of 0.02
 C131-C130 = C130-C129
 1.54 with sigma of 0.02
 C130-C129 = C129-C128
 1.54 with sigma of 0.02
 C129-C128 = C128-C127
 1.54 with sigma of 0.02
 C92-C107 = C107-C108
 1.54 with sigma of 0.02
 C107-C108 = C108-C109
 1.54 with sigma of 0.02
 C108-C109 = C109-C106
 1.54 with sigma of 0.02
 C109-C106 = C106-C63
 1.54 with sigma of 0.02
 C106-C63 = C63-C92
 1.54 with sigma of 0.02
 C63-C92 = C92-C107
 1.54 with sigma of 0.02
 C82-C135 = C135-C136
 1.39 with sigma of 0.02
 C135-C136 = C136-C85
 1.39 with sigma of 0.02
 C136-C85 = C85-C133
 1.39 with sigma of 0.02
 C85-C133 = C133-C134
 1.39 with sigma of 0.02
 C133-C134 = C134-C82
 1.39 with sigma of 0.02
 C134-C82 = C82-C135
 1.39 with sigma of 0.02
 C141-C47 = C47-C142
 1.39 with sigma of 0.02
 C47-C142 = C142-C140
 1.39 with sigma of 0.02
 C142-C140 = C140-C50
 1.39 with sigma of 0.02
 C140-C50 = C50-C139
 1.39 with sigma of 0.02
 C50-C139 = C139-C141
 1.39 with sigma of 0.02
 C139-C141 = C141-C47
 1.39 with sigma of 0.02
 C75-C94 = C94-C98
 1.54 with sigma of 0.02
 Cl4-C145
 1.79 with sigma of 0.01
 C147-C145
 1.54 with sigma of 0.02
 Cl3-C113
 1.79 with sigma of 0.01
 C146-C145 = C145-C147
 1.54 with sigma of 0.02
 C146-C145
 1.54 with sigma of 0.02
 C94-C98 = C98-C41
 1.54 with sigma of 0.02
 C41-C98 = C98-C94
 1.54 with sigma of 0.02
 C41-C98
 1.54 with sigma of 0.02
 C94-C98
 1.54 with sigma of 0.02
 C145-C147 = C147-C148
 1.54 with sigma of 0.02
 C112-C113
 2.515 with sigma of 0.04
 C111-C114
 2.515 with sigma of 0.04
 C90-C105
 2.515 with sigma of 0.04
 C95-C1
 2.515 with sigma of 0.04
 C67-C116
 2.408 with sigma of 0.04
 C117-C70
 2.408 with sigma of 0.04
 C116-C119
 2.408 with sigma of 0.04
 C70-C118
 2.408 with sigma of 0.04
 C119-C67
 2.408 with sigma of 0.04
 C118-C117
 2.408 with sigma of 0.04
 C121-C9
 2.408 with sigma of 0.04
 C122-C123
 2.408 with sigma of 0.04
 C9-C124
 2.408 with sigma of 0.04
 C123-C6
 2.408 with sigma of 0.04
 C124-C121
 2.408 with sigma of 0.04
 C128-C132
 2.515 with sigma of 0.04
 C127-C131
 2.515 with sigma of 0.04
 C132-C130
 2.515 with sigma of 0.04
 C131-C129
 2.515 with sigma of 0.04
 C130-C128
 2.515 with sigma of 0.04
 C129-C127
 2.515 with sigma of 0.04
 C92-C108
 2.515 with sigma of 0.04
 C107-C109
 2.515 with sigma of 0.04
 C108-C106
 2.515 with sigma of 0.04
 C109-C63
 2.515 with sigma of 0.04
 C106-C92
 2.515 with sigma of 0.04
 C63-C107
 2.515 with sigma of 0.04
 C82-C136
 2.408 with sigma of 0.04
 C135-C85
 2.408 with sigma of 0.04
 C136-C133
 2.408 with sigma of 0.04
 C85-C134
 2.408 with sigma of 0.04
 C133-C82
 2.408 with sigma of 0.04
 C134-C135
 2.408 with sigma of 0.04
 C141-C142
 2.408 with sigma of 0.04
 C47-C140
 2.408 with sigma of 0.04
 C142-C50
 2.408 with sigma of 0.04
 C140-C139
 2.408 with sigma of 0.04
 C50-C141
 2.408 with sigma of 0.04
 C139-C47
 2.408 with sigma of 0.04
 C75-C98
 2.515 with sigma of 0.04
 C147-Cl4
 2.723 with sigma of 0.04
 C146-C147
 2.515 with sigma of 0.04
 C146-Cl4
 2.723 with sigma of 0.04
 C94-C41
 2.515 with sigma of 0.04
 C41-C94
 2.515 with sigma of 0.04
 C41-Cl2
 2.723 with sigma of 0.04
 C94-Cl2
 2.723 with sigma of 0.04
 C145-C148
 2.515 with sigma of 0.04
 O8-C100 \\sim O13-C115
 with sigma of 0.02
 O8-C65 \\sim O13-C116
 with sigma of 0.02
 O14-C118 \\sim O11-C68
 with sigma of 0.02
 O14-C120 \\sim O11-C103
 with sigma of 0.02
 C118-C120 \\sim C68-C103
 with sigma of 0.02
 C116-C115 \\sim C65-C100
 with sigma of 0.02
 O16-C122 \\sim O5-C8
 with sigma of 0.02
 O16-C126 \\sim O5-C104
 with sigma of 0.02
 O15-C124 \\sim O9-C11
 with sigma of 0.02
 O15-C125 \\sim O9-C97
 with sigma of 0.02
 C97-C11 \\sim C125-C124
 with sigma of 0.02
 C8-C104 \\sim C122-C126
 with sigma of 0.02
 C128-C43 \\sim C63-C43
 with sigma of 0.02
 N12-C128 \\sim N12-C63
 with sigma of 0.02
 N8-C92 \\sim N8-C127
 with sigma of 0.02
 O6-C81 \\sim O17-C134
 with sigma of 0.02
 O17-C138 \\sim O6-C110
 with sigma of 0.02
 O18-C136 \\sim O12-C84
 with sigma of 0.02
 O18-C137 \\sim O12-C99
 with sigma of 0.02
 C84-C99 \\sim C136-C137
 with sigma of 0.02
 C81-C110 \\sim C134-C138
 with sigma of 0.02
 O10-C48 \\sim O20-C142
 with sigma of 0.02
 O10-C102 \\sim O20-C144
 with sigma of 0.02
 O7-C51 \\sim O19-C139
 with sigma of 0.02
 O19-C143 \\sim O7-C101
 with sigma of 0.02
 C51-C101 \\sim C139-C143
 with sigma of 0.02
 C142-C144 \\sim C48-C102
 with sigma of 0.02
 Cl4-C147 \\sim Cl4-C146
 with sigma of 0.02
 Cl2-C75 \\sim Cl4-C148
 with sigma of 0.02
3. Restrained planarity
 C117, C67, C118, C119, C70, C116, O13, O14
 with sigma of 0.1
 C6, C124, C123, C9, C122, C121, O16, O15
 with sigma of 0.1
 C134, C82, C135, C136, O18, C85, C133, O17
 with sigma of 0.1
 C141, C47, C142, C140, C50, C139, O19, O20
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C63 \\sim C92 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C127 \\sim C128
\\sim C129 \\sim C130 \\sim C131 \\sim C132: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O17 \\sim O6 \\sim C138 \\sim C110 \\sim C137 \\sim C99 \\sim O12 \\sim O18:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C143 \\sim C101 \\sim O19 \\sim O7 \\sim O10 \\sim O20 \\sim C144 \\sim C102:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C111 \\sim C112 \\sim C113 \\sim C114 \\sim Cl3 \\sim C90 \\sim Cl1 \\sim C105
\\sim C1 \\sim C95: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.2
O6 \\sim O12 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim
C99 \\sim C110 \\sim O17 \\sim O18 \\sim C133 \\sim C134 \\sim C135 \\sim C136
\\sim C137 \\sim C138: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C120 \\sim O14 \\sim O11 \\sim C103 \\sim C115 \\sim C100 \\sim O13 \\sim O8:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C146 \\sim C145 \\sim C147 \\sim C148 \\sim Cl4: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Cl2 \\sim C41 \\sim C98 \\sim C94 \\sim C75 \\sim C145 \\sim Cl4 \\sim C146
\\sim C147 \\sim C148: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.2
Uanis(C145) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C95, Cl1, C105, C1, C90
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C111, C113, Cl3, C114, C112
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C100, O8, C65, C66, C67, C68, C69, C70, O11, C103
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C115, O13, C116, C117, C67, C118, C119, C70, O14, C120
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C125, O15, C124, C6, C121, C122, C9, C123, O16, C126
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C97, O9, C11, C10, C9, C6, C7, C8, O5, C104
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N12, C63, C106, C109, C108, C107, C92, N8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N8, C127, C132, C131, C130, C129, C128, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C138, O17, C134, C82, C135, C136, O18, C137, C85, C133
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C110, O6, C81, C82, C83, C84, C85, C86, O12, C99
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C144, O20, C142, C47, C141, C139, C143, O19, C50, C140
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C101, O7, C51, C46, C47, C48, C49, C50, O10, C102
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C41, C98, Cl2, C94, C75
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C145, Cl4, C146, C147, C148
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C111)=Sof(H11G)=Sof(H11H)=Sof(C112)=Sof(H11I)=Sof(H11J)=Sof(H11K)=
 Sof(C113)=Sof(H113)=Sof(C114)=Sof(H11L)=Sof(H11M)=Sof(H11N)=Sof(Cl3)=1-FVAR(1)
 Sof(Cl1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(H90C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(C105)=Sof(H105)=FVAR(1)
 Sof(O13)=Sof(C115)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C116)=Sof(C117)=
 Sof(H117)=Sof(C118)=Sof(C119)=Sof(H119)=Sof(O14)=Sof(C120)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=1-FVAR(2)
 Sof(O8)=Sof(O11)=Sof(C65)=Sof(C66)=Sof(H66)=Sof(C68)=Sof(C69)=Sof(H69)=
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C103)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=FVAR(2)
 Sof(C121)=Sof(H121)=Sof(C122)=Sof(C123)=Sof(H123)=Sof(C124)=Sof(O15)=
 Sof(C125)=Sof(H12H)=Sof(H12I)=Sof(H12J)=Sof(O16)=Sof(C126)=Sof(H12K)=Sof(H12L)=
 Sof(H12M)=1-FVAR(3)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(O5)=Sof(O9)=Sof(C97)=
 Sof(H97A)=Sof(H97B)=Sof(H97C)=Sof(C104)=Sof(H10U)=Sof(H10V)=Sof(H10W)=FVAR(3)
 Sof(C127)=Sof(H127)=Sof(C128)=Sof(H128)=Sof(C129)=Sof(H12D)=Sof(H12E)=
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(C131)=Sof(H13C)=Sof(H13D)=Sof(C132)=
 Sof(H13E)=Sof(H13F)=1-FVAR(4)
 Sof(C63)=Sof(H63)=Sof(C92)=Sof(H92)=Sof(C106)=Sof(H10G)=Sof(H10H)=Sof(C107)=
 Sof(H10I)=Sof(H10J)=Sof(C108)=Sof(H10K)=Sof(H10L)=Sof(C109)=Sof(H10M)=
 Sof(H10N)=FVAR(4)
 Sof(O17)=Sof(O18)=Sof(C133)=Sof(H133)=Sof(C134)=Sof(C135)=Sof(H135)=Sof(C136)=
 Sof(C137)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C138)=Sof(H13J)=Sof(H13K)=
 Sof(H13L)=1-FVAR(5)
 Sof(O6)=Sof(O12)=Sof(C81)=Sof(C83)=Sof(H83)=Sof(C84)=Sof(C86)=Sof(H86)=
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)=
 FVAR(5)
 Sof(O19)=Sof(O20)=Sof(C139)=Sof(C140)=Sof(H140)=Sof(C141)=Sof(H141)=Sof(C142)=
 Sof(C143)=Sof(H14C)=Sof(H14D)=Sof(H14E)=Sof(C144)=Sof(H14F)=Sof(H14G)=
 Sof(H14H)=1-FVAR(6)
 Sof(O7)=Sof(O10)=Sof(C46)=Sof(H46)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C51)=
 Sof(C101)=Sof(H10O)=Sof(H10P)=Sof(H10Q)=Sof(C102)=Sof(H10R)=Sof(H10S)=
 Sof(H10T)=FVAR(6)
 Sof(Cl4)=Sof(C145)=Sof(H145)=Sof(C146)=Sof(H14I)=Sof(H14J)=Sof(H14K)=
 Sof(C147)=Sof(H14L)=Sof(H14M)=Sof(C148)=Sof(H14N)=Sof(H14O)=Sof(H14P)=1-FVAR(7)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(Cl2)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C98)=Sof(H98)=FVAR(7)
7.a Riding coordinates:
 C148(H14N,H14O,H14P)
7.b Ternary CH refined with riding coordinates:
 C16(H16), C18(H18), C19(H19), C27(H27), C28(H28), C30(H30), C31(H31),
 C33(H33), C34(H34), C40(H40), C63(H63), C92(H92), C98(H98), C105(H105),
 C113(H113), C127(H127), C128(H128), C145(H145)
7.c Secondary CH2 refined with riding coordinates:
 C12(H12F,H12G), C14(H14A,H14B), C20(H20A,H20B), C23(H23A,H23B), C24(H24A,
 H24B), C26(H26A,H26B), C29(H29A,H29B), C32(H32A,H32B), C35(H35A,H35B),
 C36(H36A,H36B), C38(H38A,H38B), C39(H39A,H39B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C52(H52A,H52B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B),
  C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C106(H10G,H10H), C107(H10I,
 H10J), C108(H10K,H10L), C109(H10M,H10N), C111(H11G,H11H), C129(H12D,H12E),
 C130(H13A,H13B), C131(H13C,H13D), C132(H13E,H13F), C147(H14L,H14M)
7.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C15(H15), C21(H21), C22(H22), C25(H25), C46(H46), C49(H49),
 C66(H66), C69(H69), C83(H83), C86(H86), C117(H117), C119(H119), C121(H121),
 C123(H123), C133(H133), C135(H135), C140(H140), C141(H141)
7.e Fitted hexagon refined as free rotating group:
 C6(C7,C8,C9,C10,C11), C46(C47,C48,C49,C50,C51), C65(C66,C67,C68,C69,C70),
 C81(C82,C83,C84,C85,C86)
7.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C53(H53A,H53B,
 H53C), C64(H64A,H64B,H64C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C90(H90A,
 H90B,H90C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C),
 C101(H10O,H10P,H10Q), C102(H10R,H10S,H10T), C103(H10D,H10E,H10F), C104(H10U,
 H10V,H10W), C110(H11A,H11B,H11C), C112(H11I,H11J,H11K), C114(H11L,H11M,H11N),
 C115(H11D,H11E,H11F), C120(H12A,H12B,H12C), C125(H12H,H12I,H12J), C126(H12K,
 H12L,H12M), C137(H13G,H13H,H13I), C138(H13J,H13K,H13L), C143(H14C,H14D,H14E),
 C144(H14F,H14G,H14H), C146(H14I,H14J,H14K)
;
_shelx_res_checksum              25964
_shelx_hkl_checksum              65672
_shelx_fab_checksum              67547
_olex2_submission_special_instructions 'No special instructions were received'