Nonspherical anion sequestration by C–H hydrogen bonding
Mirzaei, Saber; Espinoza Castro, Victor M.; Hernández Sánchez, Raúl; Chemical Science  (2022) –; doi:10.1039/D1SC07041J

data_1566202
_publ_section_title
;
 Nonspherical anion sequestration by C--H hydrogen bonding
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07041J
_journal_year                    2022
_chemical_formula_moiety
'2(C H3 O3 S), 2(C84 H72 F24 O8), C15 H34 N, C12 H19 N'
_chemical_formula_sum            'C197 H203 F48 N2 O22 S2'
_chemical_formula_weight         3926.72
_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     dual
_audit_creation_date             2021-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-18 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                82.849(5)
_cell_angle_beta                 74.062(6)
_cell_angle_gamma                78.107(5)
_cell_formula_units_Z            2
_cell_length_a                   18.7373(19)
_cell_length_b                   23.963(2)
_cell_length_c                   25.256(3)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    110
_cell_measurement_theta_max      70.34
_cell_measurement_theta_min      2.53
_cell_volume                     10642.2(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.9-0'
_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      110
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.1495
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26546
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        56.921
_diffrn_reflns_theta_max         56.921
_diffrn_reflns_theta_min         1.889
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1426 before and 0.0895 after correction. The Ratio of minimum to maximum transmission is 0.6622. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             4078
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.450
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         26546
_refine_ls_number_restraints     847
_refine_ls_restrained_S_all      2.192
_refine_ls_R_factor_all          0.3796
_refine_ls_R_factor_gt           0.3131
_refine_ls_shift/su_max          3.068
_refine_ls_shift/su_mean         0.021
_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          0.6257
_refine_ls_wR_factor_ref         0.6680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13694
_reflns_number_total             26546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc07041j2.cif
_cod_data_source_block           ve82a_first_a
_cod_original_cell_volume        10641.9(19)
_cod_database_code               1566202
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.582(7)
 0.418(7)
2. 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, All C(H,H,H,H,H,H) groups
3. Shared sites
{S2, S2M}
{S1, S1M}
4. Restrained distances
 C20C-F1C
 1.33 with sigma of 0.01
 C20C-F3C
 1.33 with sigma of 0.01
 C20C-F2C
 1.33 with sigma of 0.01
 C21D-F6D
 1.33 with sigma of 0.01
 C21D-F5D
 1.33 with sigma of 0.01
 C21D-F4D
 1.33 with sigma of 0.01
 C4D-C21D
 1.45 with sigma of 0.01
 C21B-F5B
 1.33 with sigma of 0.01
 C21B-F4B
 1.33 with sigma of 0.01
 C21B-F6B
 1.33 with sigma of 0.01
 C21H-F059
 1.33 with sigma of 0.01
 C21H-F020
 1.33 with sigma of 0.01
 C21H-F04G
 1.33 with sigma of 0.01
 N100-C101
 1.5 with sigma of 0.02
 C101-C102
 1.5 with sigma of 0.02
 C102-C103
 1.5 with sigma of 0.02
 C103-C104
 1.5 with sigma of 0.02
 C18E-C19E
 1.5 with sigma of 0.02
 C21C-C4C
 1.45 with sigma of 0.02
 C4B-C21B
 1.45 with sigma of 0.02
 C2B-C20B
 1.45 with sigma of 0.02
 C114-C115
 1.5 with sigma of 0.02
 C18A-C19A
 1.5 with sigma of 0.02
 C20D-F3D
 1.33 with sigma of 0.02
 C20D-F2D
 1.33 with sigma of 0.02
 C20D-F1D
 1.33 with sigma of 0.02
 C20G-C2G
 1.45 with sigma of 0.02
 C20D-C2D
 1.45 with sigma of 0.02
 C204-C203
 1.5 with sigma of 0.02
 C203-C202
 1.5 with sigma of 0.02
 C202-C201
 1.5 with sigma of 0.02
 C201-N200
 1.5 with sigma of 0.02
 N200-C205
 1.5 with sigma of 0.02
 C205-C206
 1.5 with sigma of 0.02
 N200-C209
 1.5 with sigma of 0.02
 C209-C210
 1.5 with sigma of 0.02
 C211-C210
 1.5 with sigma of 0.02
 C211-C212
 1.5 with sigma of 0.02
 C206-C207
 1.5 with sigma of 0.02
 C207-C208
 1.5 with sigma of 0.02
 C4G-C21G
 1.45 with sigma of 0.01
 C21G-F4G
 1.33 with sigma of 0.01
 C21G-F5G
 1.33 with sigma of 0.01
 C21G-F6G
 1.33 with sigma of 0.01
 C21C-F4C
 1.33 with sigma of 0.01
 C21C-F5C
 1.33 with sigma of 0.01
 C21C-F6C
 1.33 with sigma of 0.01
 C2C-C20C
 1.45 with sigma of 0.01
 C4C-C21C
 1.45 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C6H) \\sim Ueq, Uanis(C5H) \\sim Ueq, Uanis(C4H) \\sim Ueq, Uanis(C3H)
\\sim Ueq, Uanis(C2H) \\sim Ueq, Uanis(C1H) \\sim Ueq, Uanis(C20H) \\sim Ueq,
Uanis(F03Q) \\sim Ueq, Uanis(F03B) \\sim Ueq, Uanis(F07N) \\sim Ueq,
Uanis(C21H) \\sim Ueq, Uanis(F059) \\sim Ueq, Uanis(F04G) \\sim Ueq,
Uanis(F020) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F1D) \\sim Ueq, Uanis(F3D) \\sim Ueq, Uanis(F2D) \\sim Ueq, Uanis(F5D)
\\sim Ueq, Uanis(F4D) \\sim Ueq, Uanis(F6D) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C20A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq,
Uanis(C21A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F4B) \\sim Ueq, Uanis(F5B) \\sim Ueq, Uanis(F6B) \\sim Ueq, Uanis(F2B)
\\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F2C) \\sim Ueq,
Uanis(F3C) \\sim Ueq, Uanis(F1C) \\sim Ueq, Uanis(F4C) \\sim Ueq, Uanis(F5C)
\\sim Ueq, Uanis(F6C) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C6D) \\sim Ueq, Uanis(C1D) \\sim Ueq, Uanis(C20D) \\sim Ueq, Uanis(C2D)
\\sim Ueq, Uanis(C3D) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C5D) \\sim Ueq,
Uanis(C21D) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C212) \\sim Ueq, Uanis(C211) \\sim Ueq, Uanis(C210) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(N200) \\sim Ueq, Uanis(C205) \\sim Ueq,
Uanis(C206) \\sim Ueq, Uanis(C207) \\sim Ueq, Uanis(C208) \\sim Ueq,
Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C204) \\sim Ueq,
Uanis(C203) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(S1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O2) \\sim Ueq, Uanis(O1M) \\sim Ueq, Uanis(S1M) \\sim Ueq,
Uanis(O2M) \\sim Ueq, Uanis(O3M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim
Ueq, Uanis(O6) \\sim Ueq, Uanis(O4M) \\sim Ueq, Uanis(S2M) \\sim Ueq,
Uanis(O5M) \\sim Ueq, Uanis(O6M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1F) \\sim Ueq, Uanis(O2F) \\sim Ueq, Uanis(O1G) \\sim Ueq, Uanis(O2G)
\\sim Ueq, Uanis(O1H) \\sim Ueq, Uanis(O2H) \\sim Ueq, Uanis(O1E) \\sim Ueq,
Uanis(O2E) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(F5F) \\sim Ueq, Uanis(F4F) \\sim Ueq, Uanis(F6F) \\sim Ueq, Uanis(F3F)
\\sim Ueq, Uanis(F1F) \\sim Ueq, Uanis(F2F) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C21E) \\sim Ueq, Uanis(C4E) \\sim Ueq, Uanis(C5E) \\sim Ueq, Uanis(C6E)
\\sim Ueq, Uanis(C1E) \\sim Ueq, Uanis(C2E) \\sim Ueq, Uanis(C3E) \\sim Ueq,
Uanis(C20E) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C12G) \\sim Ueq, Uanis(C7G) \\sim Ueq, Uanis(C8G) \\sim Ueq, Uanis(C9G)
\\sim Ueq, Uanis(C10G) \\sim Ueq, Uanis(C11G) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F2G) \\sim Ueq, Uanis(F3G) \\sim Ueq, Uanis(F1G) \\sim Ueq, Uanis(F4G)
\\sim Ueq, Uanis(F5G) \\sim Ueq, Uanis(F6G) \\sim Ueq: with sigma of 0.015 and
sigma for terminal atoms of 0.03
Uanis(C21G) \\sim Ueq, Uanis(C20G) \\sim Ueq, Uanis(C2G) \\sim Ueq, Uanis(C3G)
\\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C6G) \\sim Ueq, Uanis(C5G) \\sim Ueq,
Uanis(C4G) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C12E) \\sim Ueq, Uanis(C7E) \\sim Ueq, Uanis(C8E) \\sim Ueq, Uanis(C9E)
\\sim Ueq, Uanis(C10E) \\sim Ueq, Uanis(C11E) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C7C) \\sim Ueq, Uanis(C8C) \\sim Ueq, Uanis(C9C) \\sim Ueq, Uanis(C10C)
\\sim Ueq, Uanis(C11C) \\sim Ueq, Uanis(C12C) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15E) = Uanis(C16E) = Uanis(C17E) = Uanis(C18E) = Uanis(C19E)
Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
Uanis(N100) = Uanis(C105) = Uanis(C109) = Uanis(C111) = Uanis(C110) =
Uanis(C101) = Uanis(C104) = Uanis(C113) = Uanis(C114) = Uanis(C112) =
Uanis(C102) = Uanis(C115) = Uanis(C103) = Uanis(C106) = Uanis(C107) =
Uanis(C108)
Uanis(C6H) = Uanis(C1H) = Uanis(C2H) = Uanis(C3H) = Uanis(C4H) = Uanis(C5H) =
Uanis(C21H) = Uanis(C20H)
Uanis(F07N) = Uanis(F03B) = Uanis(F03Q) = Uanis(F04G) = Uanis(F059) =
Uanis(F020)
Uanis(S1) = Uanis(S1M)
Uanis(O1) = Uanis(O1M) = Uanis(O2) = Uanis(O2M) = Uanis(O3) = Uanis(O3M)
Uanis(C201) = Uanis(C202) = Uanis(C211) = Uanis(C209) = Uanis(C205) =
Uanis(C206) = Uanis(N200) = Uanis(C210) = Uanis(C212) = Uanis(C203) =
Uanis(C204) = Uanis(C207) = Uanis(C208)
Uanis(S2) = Uanis(S2M)
Uanis(O4) = Uanis(O4M) = Uanis(O5) = Uanis(O5M) = Uanis(O6) = Uanis(O6M)
Uanis(F1D) = Uanis(F3D) = Uanis(F2D) = Uanis(F4D) = Uanis(F5D) = Uanis(F6D)
Uanis(C20D) = Uanis(C21D) = Uanis(C2D) = Uanis(C1D) = Uanis(C6D) = Uanis(C5D) =
Uanis(C4D) = Uanis(C3D)
Uanis(C10D) = Uanis(C11D) = Uanis(C12D) = Uanis(C7D) = Uanis(C8D) = Uanis(C9D)
Uanis(C14D) = Uanis(C13D) = Uanis(C13B) = Uanis(C14B) = Uanis(C14A) =
Uanis(C13A) = Uanis(C14C) = Uanis(C13C)
Uanis(C14F) = Uanis(C13F) = Uanis(C13G) = Uanis(C14G) = Uanis(C13H) =
Uanis(C14H) = Uanis(C14E) = Uanis(C13E)
Uanis(F3A) = Uanis(F2A) = Uanis(F1A) = Uanis(F6A) = Uanis(F5A) = Uanis(F4A)
Uanis(C21A) = Uanis(C3A) = Uanis(C20A) = Uanis(C2A) = Uanis(C4A) = Uanis(C5A) =
Uanis(C1A) = Uanis(C6A)
Uanis(F3C) = Uanis(F2C) = Uanis(F1C) = Uanis(F4C) = Uanis(F6C) = Uanis(F5C)
Uanis(C21C) = Uanis(C4C) = Uanis(C3C) = Uanis(C5C) = Uanis(C6C) = Uanis(C1C) =
Uanis(C20C) = Uanis(C2C)
Uanis(F6B) = Uanis(F4B) = Uanis(F5B) = Uanis(F2B) = Uanis(F3B) = Uanis(F1B)
Uanis(C21B) = Uanis(C4B) = Uanis(C3B) = Uanis(C2B) = Uanis(C20B) = Uanis(C1B) =
Uanis(C6B) = Uanis(C5B)
Uanis(O1B) = Uanis(O2B) = Uanis(O2A) = Uanis(O1A) = Uanis(O1C) = Uanis(O2C) =
Uanis(O2D) = Uanis(O1D)
Uanis(O1F) = Uanis(O2F) = Uanis(O1G) = Uanis(O2G) = Uanis(O1H) = Uanis(O2H) =
Uanis(O1E) = Uanis(O2E)
Uanis(C15D) = Uanis(C16D) = Uanis(C17D) = Uanis(C18D) = Uanis(C19D)
Uanis(C15C) = Uanis(C16C) = Uanis(C17C) = Uanis(C18C) = Uanis(C19C)
Uanis(C19B) = Uanis(C18B) = Uanis(C17B) = Uanis(C16B) = Uanis(C15B)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A)
Uanis(C11B) = Uanis(C10B) = Uanis(C9B) = Uanis(C8B) = Uanis(C7B) = Uanis(C12B)
Uanis(C15F) = Uanis(C16F) = Uanis(C17F) = Uanis(C18F) = Uanis(C19F)
Uanis(C9C) = Uanis(C8C) = Uanis(C7C) = Uanis(C12C) = Uanis(C11C) = Uanis(C10C)
Uanis(F6F) = Uanis(F5F) = Uanis(F4F) = Uanis(F3F) = Uanis(F1F) = Uanis(F2F)
Uanis(C21F) = Uanis(C4F) = Uanis(C3F) = Uanis(C2F) = Uanis(C1F) = Uanis(C6F) =
Uanis(C5F) = Uanis(C20F)
Uanis(F1E) = Uanis(F3E) = Uanis(F2E) = Uanis(F6E) = Uanis(F4E) = Uanis(F5E)
Uanis(C21E) = Uanis(C4E) = Uanis(C3E) = Uanis(C2E) = Uanis(C20E) = Uanis(C1E) =
Uanis(C6E) = Uanis(C5E)
Uanis(C12H) = Uanis(C7H) = Uanis(C8H) = Uanis(C9H) = Uanis(C10H) = Uanis(C11H)
Uanis(C15H) = Uanis(C16H) = Uanis(C17H) = Uanis(C18H) = Uanis(C19H)
Uanis(C15G) = Uanis(C16G) = Uanis(C17G) = Uanis(C18G) = Uanis(C19G)
Uanis(C11E) = Uanis(C12E) = Uanis(C7E) = Uanis(C8E) = Uanis(C9E) = Uanis(C10E)
Uanis(C10F) = Uanis(C11F) = Uanis(C9F) = Uanis(C8F) = Uanis(C7F) = Uanis(C12F)
Uanis(C10G) = Uanis(C11G) = Uanis(C12G) = Uanis(C7G) = Uanis(C8G) = Uanis(C9G)
Uanis(F4G) = Uanis(F5G) = Uanis(F6G) = Uanis(F2G) = Uanis(F1G) = Uanis(F3G)
Uanis(C21G) = Uanis(C4G) = Uanis(C3G) = Uanis(C2G) = Uanis(C20G) = Uanis(C5G) =
Uanis(C6G) = Uanis(C1G)
6. Others
 Sof(S1M)=Sof(O1M)=Sof(O2M)=Sof(O3M)=Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=1-FVAR(1)
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(1)
 Sof(S2M)=Sof(O4M)=Sof(O5M)=Sof(O6M)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=1-FVAR(2)
 Sof(S2)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D), C14E(H14E), C14F(H14F),
 C14G(H14G), C14H(H14H)
7.b Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C13B(H13C,H13D), C13C(H13E,H13F), C13D(H13G,H13H), C15A(H15A,
 H15B), C15B(H15C,H15D), C15C(H15E,H15F), C15D(H15G,H15H), C16A(H16A,H16B),
 C16B(H16C,H16D), C16C(H16E,H16F), C16D(H16G,H16H), C17A(H17A,H17B), C17B(H17C,
 H17D), C17C(H17E,H17F), C17D(H17G,H17H), C18A(H18A,H18B), C18B(H18C,H18D),
 C18C(H18E,H18F), C18D(H18G,H18H), C13E(H13I,H13J), C13F(H13K,H13L), C13G(H13M,
 H13N), C13H(H13O,H13P), C15E(H15I,H15J), C15F(H15K,H15L), C15G(H15M,H15N),
 C15H(H15O,H15P), C16E(H16I,H16J), C16F(H16K,H16L), C16G(H16M,H16N), C16H(H16O,
 H16P), C17E(H17I,H17J), C17F(H17K,H17L), C17G(H17M,H17N), C17H(H17O,H17P),
 C18E(H18I,H18J), C18F(H18K,H18L), C18G(H18M,H18N), C18H(H18O,H18P), C101(H10I,
 H10J), C102(H10K,H10L), C103(H10M,H10N), C105(H10R,H10S), C106(H10T,H10U),
 C107(H10V,H10W), C109(H10Z,HA), C110(H11A,H11B), C111(H11C,H11D), C113(H11H,
 H11I), C114(H11J,H11K), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F),
 C207(H20J,H20K), C211(H21A,H21B)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C3A(H3A), C3B(H3B), C5A(H5A), C5B(H5B), C5C(H5C),
 C3C(H3C), C1C(H1C), C1D(H1D), C3D(H3D), C5D(H5D), C10C(H10C), C10A(H10A),
 C10B(H10B), C10D(H10D), C1E(H1E), C3E(H3E), C5E(H5E), C5F(H5F), C3F(H3F),
 C1F(H1F), C1G(H1G), C3G(H3G), C5G(H5G), C1H(H1H), C3H(H3H), C5H(H5H),
 C10E(H10E), C10F(H10F), C10G(H10G), C10H(H10H)
7.d Fitted hexagon refined as free rotating group:
 C6C(C5C,C4C,C3C,C2C,C1C), C6D(C1D,C2D,C3D,C4D,C5D), C7C(C12C,C11C,C10C,C9C,
 C8C), C6F(C5F,C4F,C3F,C2F,C1F), C6G(C1G,C2G,C3G,C4G,C5G), C6H(C1H,C2H,C3H,C4H,
 C5H)
7.e Idealised Me refined as rotating group:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF), C2(H2AA,H2AB,H2AC), C2(H2BD,H2BE,
 H2BF), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C19C(H19G,H19H,H19I),
 C19D(H19J,H19K,H19L), C19E(H19M,H19N,H19O), C19F(H19P,H19Q,H19R), C19G(H19S,
 H19T,H19U), C19H(H19V,H19W,H19X), C104(H10O,H10P,H10Q), C108(H10X,H10Y,H),
 C112(H11E,H11F,H11G), C115(H11L,H11M,H11N), C204(H20G,H20H,H20I), C208(H20L,
 H20M,H20N), C212(H21C,H21D,H21E)
;
_shelx_res_checksum              88858
_shelx_hkl_checksum              80139
_olex2_submission_special_instructions 'No special instructions were received'