Insights into the effect of regulation in molecular composition on the properties of AuAg)9 clusters
Yan , Xiaoxun; Su, Shangyu; Li, xiaowu; Jin, Shan; Zhu, Manzhou; Dalton Transactions  (2023) –; doi:10.1039/D3DT00202K

data_7712413
_publ_section_title
;
 Insights into the effect of regulation in molecular composition on the
 properties of AuAg)9 clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00202K
_journal_year                    2023
_chemical_formula_moiety
'C110 H133 Ag2.48 Au6.52 P4 S6, C24 H20 B, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C134.5 H154 Ag2.48 Au6.53 B Cl P4 S6'
_chemical_formula_weight         3685.25
_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
_audit_creation_date             2023-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-17 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                103.741(4)
_cell_angle_beta                 100.027(4)
_cell_angle_gamma                112.795(4)
_cell_formula_units_Z            2
_cell_length_a                   18.3755(10)
_cell_length_b                   19.6063(11)
_cell_length_c                   21.8061(12)
_cell_measurement_reflns_used    31465
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.69
_cell_measurement_theta_min      3.59
_cell_volume                     6717.4(7)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  Stoe
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57333
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.691
_diffrn_reflns_theta_min         3.590
_exptl_absorpt_coefficient_mu    17.712
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.0934
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       needle
_exptl_crystal_F_000             3542
_refine_diff_density_max         3.459
_refine_diff_density_min         -6.446
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1364
_refine_ls_number_reflns         23983
_refine_ls_number_restraints     4500
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.008
_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          0.2447
_refine_ls_wR_factor_ref         0.2632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18390
_reflns_number_total             23983
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00202k2.cif
_cod_data_source_block           1_sq
_cod_original_formula_sum        'C134.50 H154 Ag2.48 Au6.53 B Cl P4 S6'
_cod_database_code               7712413
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C83-B28 = C22-B28 = C42-B28 = C57-B28
 1.7 with sigma of 0.01
 C02K-C00U = C02G-C00U = C03E-C02G = C03E-C02X = C49-C03E = C49-C028 = C02I-
 C028 = C56-C02I = C56-C02X = C56-C03C = C03C-C00U
 1.56 with sigma of 0.01
 C00U-C028
 2.56 with sigma of 0.01
 C00U-C03E
 2.56 with sigma of 0.01
 C00U-C56
 2.56 with sigma of 0.01
 C02G-C02K
 2.56 with sigma of 0.01
 C02G-C49
 2.56 with sigma of 0.01
 C02G-C02X
 2.56 with sigma of 0.01
 C02G-C03C
 2.56 with sigma of 0.01
 C03C-C02X
 2.56 with sigma of 0.01
 C03C-C02K
 2.56 with sigma of 0.01
 C03C-C02I
 2.56 with sigma of 0.01
 C56-C03E
 2.56 with sigma of 0.01
 C02X-C49
 2.56 with sigma of 0.01
 C03E-C028
 2.56 with sigma of 0.01
 C49-C02I
 2.56 with sigma of 0.01
 C028-C56
 2.56 with sigma of 0.01
 C00U-C02X
 2.93 with sigma of 0.01
 C00U-C49
 2.93 with sigma of 0.01
 C00U-C02I
 2.93 with sigma of 0.01
 C03C-C03E
 2.93 with sigma of 0.01
 C03C-C028
 2.93 with sigma of 0.01
 C02G-C56
 2.93 with sigma of 0.01
 C02G-C028
 2.93 with sigma of 0.01
 C02X-C028
 2.93 with sigma of 0.01
 C56-C49
 2.93 with sigma of 0.01
 C02I-C03E
 2.93 with sigma of 0.01
 C03X-C01N = C41-C01N = C41-C39 = C84-C036 = C82-C39 = C03X-C036 = C82-C036 =
 C67-C39 = C67-C03T = C84-C03T = C03T-C03M = C03M-C01N
 1.56 with sigma of 0.01
 C01N-C03T
 2.56 with sigma of 0.01
 C01N-C39
 2.56 with sigma of 0.01
 C01N-C036
 2.56 with sigma of 0.01
 C03M-C03X
 2.56 with sigma of 0.01
 C03M-C84
 2.56 with sigma of 0.01
 C03M-C67
 2.56 with sigma of 0.01
 C03M-C41
 2.56 with sigma of 0.01
 C41-C67
 2.56 with sigma of 0.01
 C41-C82
 2.56 with sigma of 0.01
 C39-C03T
 2.56 with sigma of 0.01
 C67-C84
 2.56 with sigma of 0.01
 C03T-C036
 2.56 with sigma of 0.01
 C84-C82
 2.56 with sigma of 0.01
 C036-C39
 2.56 with sigma of 0.01
 C01N-C67
 2.93 with sigma of 0.01
 C01N-C84
 2.93 with sigma of 0.01
 C82-C01N
 2.93 with sigma of 0.01
 C03M-C39
 2.93 with sigma of 0.01
 C03M-C036
 2.93 with sigma of 0.01
 C41-C03T
 2.93 with sigma of 0.01
 C41-C036
 2.93 with sigma of 0.01
 C39-C84
 2.93 with sigma of 0.01
 C036-C67
 2.93 with sigma of 0.01
 C82-C03T
 2.93 with sigma of 0.01
 C03X-C03T
 2.93 with sigma of 0.01
 C03X-C39
 2.93 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C00K \\sim C00M \\sim C00N \\sim C00O \\sim C00P \\sim C00Q \\sim C00R \\sim
C00S \\sim C00T \\sim C00U \\sim C00V \\sim C00W \\sim C00X \\sim C00Y \\sim
C00Z \\sim C010 \\sim C011 \\sim C012 \\sim C013 \\sim C014 \\sim C015 \\sim
C016 \\sim C017 \\sim C018 \\sim C019 \\sim C01A \\sim C01B \\sim C01D \\sim
C01E \\sim C01F \\sim C01G \\sim C01H \\sim C01I \\sim C01J \\sim C01K \\sim
C01L \\sim C01M \\sim C01N \\sim C01O \\sim C01P \\sim C01Q \\sim C01R \\sim
C01S \\sim C01T \\sim C01U \\sim C01V \\sim C01W \\sim C01X \\sim C01Y \\sim
C01Z \\sim C020 \\sim C021 \\sim C022 \\sim C023 \\sim C024 \\sim C025 \\sim
C026 \\sim C027 \\sim C028 \\sim C029 \\sim C02A \\sim C02B \\sim C02C \\sim
C02D \\sim C02E \\sim C02F \\sim C02G \\sim C02H \\sim C02I \\sim C02J \\sim
C02K \\sim C02M \\sim C02N \\sim C02O \\sim C02P \\sim C02Q \\sim C02R \\sim
C02S \\sim C02T \\sim C035 \\sim C03G \\sim C34 \\sim C33 \\sim C03N \\sim C02V
\\sim C02W \\sim C02X \\sim C02Y \\sim C02Z \\sim C030 \\sim C032 \\sim C033
\\sim C036 \\sim C037 \\sim C038 \\sim C03C \\sim C03E \\sim C03J \\sim C03K
\\sim C03M \\sim C03T \\sim C03X \\sim C36 \\sim C42 \\sim C28 \\sim C89 \\sim
C149 \\sim C14 \\sim C39 \\sim C41 \\sim C47 \\sim C49 \\sim C56 \\sim C59
\\sim C02U \\sim C115 \\sim C139 \\sim C57 \\sim C120 \\sim C67 \\sim C82 \\sim
C83 \\sim C0AA \\sim C80 \\sim C1AA \\sim C2AA \\sim C74 \\sim C88 \\sim C22
\\sim C58 \\sim C105 \\sim C54 \\sim C94 \\sim C84 \\sim C27: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C83 \\sim C0AA \\sim C80 \\sim C1AA \\sim C2AA \\sim C74 \\sim C139 \\sim C57
\\sim C115 \\sim C120 \\sim C02U \\sim C59 \\sim C28 \\sim C89 \\sim C149 \\sim
C14 \\sim C36 \\sim C42 \\sim C58 \\sim C22 \\sim C88 \\sim C94 \\sim C54 \\sim
C105: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C14 \\sim C36 \\sim C42 \\sim C149 \\sim C89 \\sim C28 \\sim C115 \\sim C57
\\sim C120 \\sim C02U \\sim C59 \\sim C74 \\sim C83 \\sim C0AA \\sim C80 \\sim
C1AA \\sim C2AA \\sim C22 \\sim C88 \\sim C94 \\sim C54 \\sim C105 \\sim C58
\\sim B28: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C01X \\sim C01A \\sim C026 \\sim C01M \\sim C033 \\sim C47 \\sim C02E \\sim
C01Z \\sim C02Y \\sim C038 \\sim S00F: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C03X \\sim C036 \\sim C82 \\sim C84 \\sim C03T \\sim C67 \\sim C03M \\sim C39
\\sim C41 \\sim C01N \\sim S00I: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C01V \\sim C014 \\sim C01W \\sim C030 \\sim C03J \\sim C03K \\sim C013 \\sim
P00G: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C03X \\sim C036 \\sim C84 \\sim C03T \\sim C03M \\sim C01N \\sim C41 \\sim C39
\\sim C67 \\sim C82 \\sim S00I: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C036 \\sim C84 \\sim C82 \\sim C03T \\sim C03M \\sim C41 \\sim C01N \\sim S00I
\\sim C03X \\sim C67 \\sim C39: within 3.8A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C01R \\sim C00Z \\sim C00S \\sim C01J \\sim C02S \\sim C02N \\sim C03N \\sim
C02T \\sim C33 \\sim C035 \\sim C03G \\sim C34 \\sim P00J: within 3.8A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C00P \\sim C00O \\sim C01T \\sim C01K \\sim C029 \\sim C02J \\sim C00R \\sim
C00Y \\sim C01D \\sim C02F \\sim C022 \\sim C02H \\sim C011 \\sim P00D: within
3.8A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00K) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C00Q) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00T) \\sim Ueq,
Uanis(C00U) \\sim Ueq, Uanis(C00V) \\sim Ueq, Uanis(C00W) \\sim Ueq,
Uanis(C00X) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C00Z) \\sim Ueq,
Uanis(C010) \\sim Ueq, Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C013) \\sim Ueq, Uanis(C014) \\sim Ueq, Uanis(C015) \\sim Ueq,
Uanis(C016) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C018) \\sim Ueq,
Uanis(C019) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C01F) \\sim Ueq,
Uanis(C01G) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq,
Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq,
Uanis(C01M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01O) \\sim Ueq,
Uanis(C01P) \\sim Ueq, Uanis(C01Q) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01S) \\sim Ueq, Uanis(C01T) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C028) \\sim Ueq, Uanis(C029) \\sim Ueq,
Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq, Uanis(C02C) \\sim Ueq,
Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C02I) \\sim Ueq,
Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02N) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C02Q) \\sim Ueq, Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C02T) \\sim Ueq, Uanis(C035) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C03N) \\sim Ueq, Uanis(C02V) \\sim Ueq,
Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq, Uanis(C02Y) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq,
Uanis(C038) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03J) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C03M) \\sim Ueq,
Uanis(C03T) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C149) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C02U) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C27) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C0AA) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C120) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C22)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(B28) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01X) \\sim Ueq, Uanis(C01A) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C01M)
\\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C01Z) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02Y) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C026) \\sim Ueq,
Uanis(S00F) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03X) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(S00I)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C03X) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C03M)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C036) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(S00I)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C022) \\sim Ueq, Uanis(C02F) \\sim Ueq, Uanis(C01D) \\sim Ueq,
Uanis(C02H) \\sim Ueq, Uanis(C00Y) \\sim Ueq, Uanis(C011) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C00O) \\sim Ueq, Uanis(P00D) \\sim Ueq, Uanis(C00R) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C036) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03M)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(S00I)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C03X) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C03T)
\\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C82) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(S00I)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(Au)=1-FVAR(1)
 Sof(Ag07)=FVAR(1)
 Fixed Sof: Cl1(0.5) Cl0A(0.5) C27(0.5) H27A(0.5) H27B(0.5)
5.a Ternary CH refined with riding coordinates:
 C01G(H01M), C01U(H1AA), C01Z(H6AA), C020(H020), C023(H023), C025(H025),
 C027(H027), C028(H028), C02M(H02U), C02V(H8AA), C032(H032), C036(H036),
 C038(H038), C03E(H03H), C03T(H03T), C39(H39), C47(H47), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00W(H00C,H00D), C00X(H00E,H00F), C012(H01A,H01B), C013(H01C,
 H01D), C017(H01E,H01F), C01E(H01I,H01J), C01F(H01K,H01L), C01H(H01N,H01O),
 C01M(H01S,H01T), C01O(H01U,H01V), C01Q(H01X,H01Y), C01S(H01,H), C01X(H4AA,HA),
 C01Y(H5AA,HB), C021(H02A,H02B), C024(H02C,H02D), C02B(H02F,H02G), C02E(H02J,
 H02K), C02G(H02M,H02N), C02I(H02P,H02Q), C02K(H02S,H02T), C02P(H02X,H02Y),
 C02R(H02,HC), C02W(H9AA,HD), C02X(H0BA,HE), C02Y(H1BA,HF), C033(H03A,H03B),
 C037(H03C,H03D), C03C(H03E,H03F), C03M(H03I,H03L), C03X(H03M,H03O), C41(H41A,
 H41B), C49(H49A,H49B), C67(H67A,H67B), C82(H82A,H82B), C84(H84A,H84B),
 C27(H27A,H27B)
5.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00O(H00O), C00S(H00S), C00Z(H00Z), C011(H011), C015(H015),
 C016(H016), C018(H018), C019(H019), C01B(H01G), C01D(H01H), C01I(H01P),
 C01K(H01Q), C01L(H01R), C01P(H01W), C01R(H01Z), C01T(H0AA), C01V(H2AA),
 C01W(H3AA), C022(H022), C026(H026), C029(H029), C02A(H02E), C02C(H02H),
 C02D(H02I), C02F(H02L), C02H(H02O), C02J(H02R), C02N(H02V), C02O(H02W),
 C02Q(H02Z), C02S(H7AA), C035(H035), C03G(H03G), C34(H34), C33(H33), C03N(H03N),
  C02Z(H2BA), C030(H030), C03J(H03J), C03K(H03K), C36(H36), C28(H28), C89(H89),
 C149(H149), C14(H14), C59(H59), C02U(H3BA), C115(H115), C139(H139), C120(H120),
  C0AA(H0AB), C80(H80), C1AA(H1AB), C2AA(H2AB), C74(H74), C88(H88), C58(H58),
 C105(H105), C54(H54), C94(H94)
5.d Fitted hexagon refined as free rotating group:
 C02T(C035,C03G,C34,C33,C03N), C36(C42,C28,C89,C149,C14), C59(C02U,C115,C139,
 C57,C120), C83(C0AA,C80,C1AA,C2AA,C74), C88(C22,C58,C105,C54,C94)
;
_shelx_res_checksum              73614
_shelx_hkl_checksum              72602
_shelx_fab_checksum              61964
_olex2_submission_special_instructions 'No special instructions were received'