[Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks.
Yuan, Shuai; Qin, Jun-Sheng; Xu, Hai-Qun; Su, Jie; Rossi, Daniel; Chen, Yuanping; Zhang, Liangliang; Lollar, Christina; Wang, Qi; Jiang, Hai-Long; Son, Dong Hee; Xu, Hongyi; Huang, Zhehao; Zou, Xiaodong; Zhou, Hong-Cai; ACS central science 4 (2018) 105–111; doi:10.1021/acscentsci.7b00497

data_4516794
_publ_section_title
;
 [Ti<sub>8</sub>Zr<sub>2</sub>O<sub>12</sub>(COO)<sub>16</sub>] Cluster:
 An Ideal Inorganic Building Unit for Photoactive Metal-Organic
 Frameworks.
;
_journal_issue                   1
_journal_name_full               'ACS central science'
_journal_page_first              105
_journal_page_last               111
_journal_paper_doi               10.1021/acscentsci.7b00497
_journal_volume                  4
_journal_year                    2018
_chemical_formula_moiety         'C176 H208 O44 Ti8 Zr2'
_chemical_formula_sum            'C176 H208 O44 Ti8 Zr2'
_chemical_formula_weight         3593.05
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5375)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.901(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.818(12)
_cell_length_b                   35.48(3)
_cell_length_c                   18.356(14)
_cell_measurement_reflns_used    795
_cell_measurement_temperature    100
_cell_measurement_theta_max      15.0316
_cell_measurement_theta_min      2.2715
_cell_volume                     9746(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.3746
_diffrn_reflns_av_unetI/netI     0.4927
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            82153
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.428
_diffrn_reflns_theta_max         23.428
_diffrn_reflns_theta_min         1.588
_exptl_absorpt_coefficient_mu    0.480
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.627
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details
;
 Flack x determined using 1921 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         28257
_refine_ls_number_restraints     1523
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.3539
_refine_ls_R_factor_gt           0.1501
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_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          0.3350
_refine_ls_wR_factor_ref         0.4523
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                7874
_reflns_number_total             28257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oc7b00497_si_002.cif
_cod_data_source_block           '[Ti8Zr2O12(PTBB)16]'
_cod_original_cell_volume        9745(13)
_cod_database_code               4516794
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.954
_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
 C60-C59 = C18-C69
 2.2 with sigma of 0.005
 C1-C63 = C84-C65 = C4-C19 = C75-C57
 1.5 with sigma of 0.005
 C7-O1
 1.25 with sigma of 0.005
 C59-C75 = C107-C43 = C18-C19
 1.4 with sigma of 0.005
 C88-C40 = C49-C42 = C156-C78 = C156-C51 = C3-C95
 1.4 with sigma of 0.005
 C93-C81 = C89-C97 = C59-C178 = C63-C3 = C63-C32
 1.4 with sigma of 0.005
 C19-O22 \\sim C19-O31
 with sigma of 0.02
 C99-C100 \\sim C99-C101 \\sim C100-C101
 with sigma of 0.04
 C103-C104 \\sim C103-C105 \\sim C103-C106 \\sim C103-C102
 with sigma of 0.02
 C104-C105 \\sim C104-C106 \\sim C105-C106
 with sigma of 0.04
 C102-C104 \\sim C102-C105 \\sim C102-C106
 with sigma of 0.04
 C113-C114 \\sim C113-C115 \\sim C113-C116 \\sim C113-C112
 with sigma of 0.02
 C114-C115 \\sim C114-C116 \\sim C115-C116
 with sigma of 0.04
 C112-C114 \\sim C112-C115 \\sim C112-C116
 with sigma of 0.04
 C118-C119 \\sim C118-C120 \\sim C118-C121 \\sim C118-C117
 with sigma of 0.02
 C119-C120 \\sim C119-C121 \\sim C120-C121
 with sigma of 0.04
 C117-C119 \\sim C117-C120 \\sim C117-C121
 with sigma of 0.04
 C123-C124 \\sim C123-C125 \\sim C123-C126 \\sim C123-C122
 with sigma of 0.02
 C124-C125 \\sim C124-C126 \\sim C125-C126
 with sigma of 0.04
 C122-C124 \\sim C122-C125 \\sim C122-C126
 with sigma of 0.04
 C128-C129 \\sim C128-C130 \\sim C128-C131 \\sim C128-C127
 with sigma of 0.02
 C129-C130 \\sim C129-C131 \\sim C130-C131
 with sigma of 0.04
 C127-C129 \\sim C127-C130 \\sim C127-C131
 with sigma of 0.04
 C133-C134 \\sim C133-C135 \\sim C133-C136 \\sim C133-C132
 with sigma of 0.02
 C134-C135 \\sim C134-C136 \\sim C135-C136
 with sigma of 0.04
 C132-C134 \\sim C132-C135 \\sim C132-C136
 with sigma of 0.04
 C138-C139 \\sim C138-C140 \\sim C138-C141 \\sim C138-C137
 with sigma of 0.02
 C139-C140 \\sim C139-C141 \\sim C140-C141
 with sigma of 0.04
 C137-C139 \\sim C137-C140 \\sim C137-C141
 with sigma of 0.04
 C143-C144 \\sim C143-C145 \\sim C143-C146 \\sim C143-C142
 with sigma of 0.02
 C144-C145 \\sim C144-C146 \\sim C145-C146
 with sigma of 0.04
 C142-C144 \\sim C142-C145 \\sim C142-C146
 with sigma of 0.04
 C148-C149 \\sim C148-C150 \\sim C148-C151 \\sim C148-C147
 with sigma of 0.02
 C149-C150 \\sim C149-C151 \\sim C150-C151
 with sigma of 0.04
 C147-C149 \\sim C147-C150 \\sim C147-C151
 with sigma of 0.04
 C153-C154 \\sim C153-C155 \\sim C153-C156 \\sim C153-C152
 with sigma of 0.02
 C154-C155 \\sim C154-C156 \\sim C155-C156
 with sigma of 0.04
 C152-C154 \\sim C152-C155 \\sim C152-C156
 with sigma of 0.04
 C158-C159 \\sim C158-C160 \\sim C158-C161 \\sim C158-C157
 with sigma of 0.02
 C159-C160 \\sim C159-C161 \\sim C160-C161
 with sigma of 0.04
 C157-C159 \\sim C157-C160 \\sim C157-C161
 with sigma of 0.04
 C163-C164 \\sim C163-C165 \\sim C163-C166 \\sim C163-C162
 with sigma of 0.02
 C164-C165 \\sim C164-C166 \\sim C165-C166
 with sigma of 0.04
 C162-C164 \\sim C162-C165 \\sim C162-C166
 with sigma of 0.04
 C168-C169 \\sim C168-C170 \\sim C168-C171 \\sim C168-C167
 with sigma of 0.02
 C169-C170 \\sim C169-C171 \\sim C170-C171
 with sigma of 0.04
 C167-C169 \\sim C167-C170 \\sim C167-C171
 with sigma of 0.04
 C173-C174 \\sim C173-C175 \\sim C173-C176 \\sim C173-C172
 with sigma of 0.02
 C174-C175 \\sim C174-C176 \\sim C175-C176
 with sigma of 0.04
 C172-C174 \\sim C172-C175 \\sim C172-C176
 with sigma of 0.04
 C108-C109 \\sim C108-C110 \\sim C108-C111 \\sim C108-C107
 with sigma of 0.02
 C109-C110 \\sim C109-C111 \\sim C110-C111
 with sigma of 0.04
 C107-C109 \\sim C107-C110 \\sim C107-C111
 with sigma of 0.04
 C5-O14 \\sim C5-O42
 with sigma of 0.02
 C98-C99 \\sim C98-C100 \\sim C98-C101 \\sim C98-C97
 with sigma of 0.02
 C97-C99 \\sim C97-C100 \\sim C97-C101
 with sigma of 0.04
 C41-C151 \\sim C151-C12 \\sim C52-C12 \\sim C41-C39 \\sim C44-C39 \\sim C52-C44
 with sigma of 0.02
3. Restrained planarity
 C102, C64, C29, C40, C88, C85
 with sigma of 0.1
 C145, C95, C3, C63, C32, C82, C143, C1
 with sigma of 0.1
 C9, C48, C68, C71, C56, C132, C20, C133
 with sigma of 0.1
 C7, C6, C46, C91, C174, C93, C81, C173
 with sigma of 0.1
 C47, C177, C89, C97, C21, C87
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C117 \\sim C118 \\sim C119 \\sim C120 \\sim C121: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C137 \\sim C138 \\sim C139 \\sim C140 \\sim C141: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C152 \\sim C153 \\sim C154 \\sim C155 \\sim C156: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C157 \\sim C158 \\sim C159 \\sim C160 \\sim C161: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C167 \\sim C168 \\sim C169 \\sim C170 \\sim C171: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C172 \\sim C173 \\sim C174 \\sim C175 \\sim C176: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C84) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(O12) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq,
Uanis(O19) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O22)
\\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O25) \\sim Ueq,
Uanis(O26) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O29)
\\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq,
Uanis(O33) \\sim Ueq, Uanis(O34) \\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O36)
\\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O39) \\sim Ueq,
Uanis(O40) \\sim Ueq, Uanis(O41) \\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(O43)
\\sim Ueq, Uanis(O44) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(C4) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C159) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C178)
\\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C60) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C123)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C151) \\sim Ueq, Uanis(C44) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C130) = Uanis(C128) = Uanis(C127) = Uanis(C129) = Uanis(C131) =
Uanis(C70) = Uanis(C62) = Uanis(C23) = Uanis(C77) = Uanis(C86)
Uanis(C1) = Uanis(C63) = Uanis(C3) = Uanis(C95) = Uanis(C145) = Uanis(C82) =
Uanis(C32) = Uanis(C143) = Uanis(C146) = Uanis(C144) = Uanis(C142)
Uanis(C57) = Uanis(C75) = Uanis(C59) = Uanis(C178) = Uanis(C137) = Uanis(C79) =
Uanis(C60)
Uanis(C7) = Uanis(C6) = Uanis(C46) = Uanis(C91) = Uanis(C174) = Uanis(C93) =
Uanis(C81) = Uanis(C172) = Uanis(C176) = Uanis(C173) = Uanis(C175)
Uanis(C33) = Uanis(C61) = Uanis(C72) = Uanis(C27) = Uanis(C58) = Uanis(C92)
Uanis(C5) = Uanis(C25) = Uanis(C11) = Uanis(C36) = Uanis(C43) = Uanis(C16) =
Uanis(C107) = Uanis(C108) = Uanis(C109) = Uanis(C111) = Uanis(C110)
Uanis(C34) = Uanis(C22) = Uanis(C162) = Uanis(C31) = Uanis(C67) = Uanis(C2) =
Uanis(C37)
Uanis(C66) = Uanis(C40) = Uanis(C88) = Uanis(C29) = Uanis(C64) = Uanis(C102) =
Uanis(C85) = Uanis(C103) = Uanis(C106) = Uanis(C104) = Uanis(C105)
Uanis(C15) = Uanis(C10) = Uanis(C76) = Uanis(C54) = Uanis(C53) = Uanis(C122) =
Uanis(C45) = Uanis(C123) = Uanis(C125) = Uanis(C124) = Uanis(C126)
Uanis(C30) = Uanis(C47) = Uanis(C177) = Uanis(C89) = Uanis(C97) = Uanis(C21) =
Uanis(C87)
Uanis(C65) = Uanis(C50) = Uanis(C55) = Uanis(C117) = Uanis(C80) = Uanis(C73) =
Uanis(C118) = Uanis(C120) = Uanis(C121) = Uanis(C119)
Uanis(C24) = Uanis(C18) = Uanis(C19) = Uanis(C69) = Uanis(C96) = Uanis(C4)
Uanis(C49) = Uanis(C90) = Uanis(C78) = Uanis(C156) = Uanis(C51) = Uanis(C42) =
Uanis(C13)
Uanis(C17) = Uanis(C28) = Uanis(C26) = Uanis(C94) = Uanis(C169) = Uanis(C8) =
Uanis(C14)
Uanis(C9) = Uanis(C68) = Uanis(C48) = Uanis(C20) = Uanis(C132) = Uanis(C56) =
Uanis(C71) = Uanis(C133) = Uanis(C135) = Uanis(C134) = Uanis(C136)
Uanis(C74) = Uanis(C44) = Uanis(C39) = Uanis(C41) = Uanis(C151) = Uanis(C12) =
Uanis(C52)
Uanis(C30) = Uanis(C47) = Uanis(C87) = Uanis(C21) = Uanis(C97) = Uanis(C89) =
Uanis(C177) = Uanis(C100) = Uanis(C98) = Uanis(C101) = Uanis(C99)
Uanis(C84) = Uanis(C65) = Uanis(C50) = Uanis(C55) = Uanis(C73) = Uanis(C80) =
Uanis(C117) = Uanis(C118) = Uanis(C120) = Uanis(C121) = Uanis(C119)
5. Rigid body (RIGU) restrains
 C102, C103, C104, C105, C106
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C112, C113, C114, C115, C116
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C117, C118, C119, C120, C121
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C122, C123, C124, C125, C126
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C127, C128, C129, C130, C131
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C132, C133, C134, C135, C136
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C137, C138, C139, C140, C141
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C142, C143, C144, C145, C146
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C147, C148, C149, C150, C151
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C152, C153, C154, C155, C156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C157, C158, C159, C160, C161
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C162, C163, C164, C165, C166
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C167, C168, C169, C170, C171
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C172, C173, C174, C175, C176
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C107, C108, C109, C110, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C97, C98, C99, C100, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Me refined with riding coordinates:
 C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F), C104(H10G,
 H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,H10N,H10O), C109(H10P,H10Q,H10R),
 C110(H11A,H11B,H11C), C111(H11D,H11E,H11F), C114(H11G,H11H,H11I), C115(H11J,
 H11K,H11L), C116(H11M,H11N,H11O), C119(H11P,H11Q,H11R), C120(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C124(H12G,H12H,H12I), C125(H12J,H12K,H12L), C126(H12M,
 H12N,H12O), C127(H12P,H12Q,H12R), C129(H12S,H12T,H12U), C130(H13A,H13B,H13C),
 C134(H13D,H13E,H13F), C135(H13G,H13H,H13I), C136(H13J,H13K,H13L), C139(H13M,
 H13N,H13O), C140(H14A,H14B,H14C), C141(H14D,H14E,H14F), C142(H14G,H14H,H14I),
 C144(H14J,H14K,H14L), C146(H14M,H14N,H14O), C147(H14P,H14Q,H14R), C149(H14S,
 H14T,H14U), C150(H15A,H15B,H15C), C152(H15D,H15E,H15F), C154(H15G,H15H,H15I),
 C155(H15J,H15K,H15L), C157(H15M,H15N,H15O), C160(H16A,H16B,H16C), C161(H16D,
 H16E,H16F), C164(H16G,H16H,H16I), C165(H16J,H16K,H16L), C166(H16M,H16N,H16O),
 C167(H16P,H16Q,H16R), C170(H17A,H17B,H17C), C171(H17D,H17E,H17F), C172(H17G,
 H17H,H17I), C175(H17J,H17K,H17L), C176(H17M,H17N,H17O)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C11(H11), C12(H12), C14(H14), C16(H16), C18(H18), C20(H20),
 C21(H21), C22(H22), C24(H24), C26(H26), C27(H27), C29(H29), C31(H31), C32(H32),
  C34(H34), C36(H36), C39(H39), C41(H41), C42(H42), C43(H43), C45(H45),
 C46(H46), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56), C58(H58), C59(H59), C60(H60), C62(H62), C64(H64), C67(H67),
 C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C76(H76), C77(H77), C78(H78),
  C79(H79), C80(H80), C81(H81), C82(H82), C85(H85), C86(H86), C87(H87),
 C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C95(H95),
  C96(H96), C177(H177), C178(H178)
;
_olex2_submission_special_instructions 'No special instructions were received'