Insights into mechanisms of diphosphine-mediated controlled surface construction on Au nanoclusters
Li, Qinzhen; Yang, Sha; Chai, Jinsong; Zhang, Hui; Zhu, Manzhou; Nanoscale  (2022) –; doi:10.1039/D2NR05291A

data_1567802
_publ_section_title
;
 Insights into mechanisms of diphosphine-mediated controlled surface
 construction on Au nanoclusters
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D2NR05291A
_journal_year                    2022
_chemical_formula_moiety         'C111 H180 Au22 P2 S14, C H2 Cl2'
_chemical_formula_sum            'C112 H182 Au22 Cl2 P2 S14'
_chemical_formula_weight         6443.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.411
_cell_length_b                   16.475
_cell_length_c                   54.849
_cell_measurement_reflns_used    24329
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.58
_cell_measurement_theta_min      3.85
_cell_volume                     30191.425
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54187
_diffrn_reflns_point_group_measured_fraction_full 0.641
_diffrn_reflns_point_group_measured_fraction_max 0.641
_diffrn_reflns_theta_full        59.995
_diffrn_reflns_theta_max         59.995
_diffrn_reflns_theta_min         3.854
_exptl_absorpt_coefficient_mu    41.649
_exptl_crystal_density_diffrn    2.835
_exptl_crystal_description       block
_exptl_crystal_F_000             23040
_refine_diff_density_max         5.672
_refine_diff_density_min         -3.096
_refine_diff_density_rms         0.467
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.11(4)
_refine_ls_extinction_coef       0.000060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2642
_refine_ls_number_reflns         28723
_refine_ls_number_restraints     2873
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_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          0.2797
_refine_ls_wR_factor_ref         0.3253
_reflns_Friedel_coverage         0.290
_reflns_Friedel_fraction_full    0.291
_reflns_Friedel_fraction_max     0.291
_reflns_number_gt                16295
_reflns_number_total             28723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nr05291a2.cif
_cod_data_source_block           1_sq_s_CCDC1
_cod_original_cell_volume        30191.6
_cod_database_code               1567802
_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
 S019-C320
 1.8 with sigma of 0.01
 C183-C110
 1.55 with sigma of 0.01
 C250-C195
 1.55 with sigma of 0.01
 C318-C113 = C7AA-C318
 1.55 with sigma of 0.01
 C73-C113
 1.55 with sigma of 0.01
 C88-C184
 1.55 with sigma of 0.01
 C88-C7AA
 1.55 with sigma of 0.01
 C113-C88
 2.9 with sigma of 0.01
 C73-C7AA
 2.9 with sigma of 0.01
 C318-C184
 2.9 with sigma of 0.01
 C184-C113
 2.5 with sigma of 0.01
 C385-C144
 1.55 with sigma of 0.01
 C385-C225
 1.55 with sigma of 0.01
 S021-C3AA
 1.85 with sigma of 0.01
 C9CA-C33
 1.55 with sigma of 0.01
 C9CA-C4AA
 1.55 with sigma of 0.01
 C8BA-C4AA
 1.55 with sigma of 0.01
 C8BA-C279
 1.55 with sigma of 0.01
 C3AA-C279
 1.55 with sigma of 0.01
 C8BA-C9CA
 2.5 with sigma of 0.01
 C8BA-C3AA
 2.5 with sigma of 0.01
 C4AA-C33
 2.5 with sigma of 0.01
 C279-C33
 2.5 with sigma of 0.01
 S023-C30
 1.8 with sigma of 0.01
 S01O-C139
 1.8 with sigma of 0.01
 C227-C139
 1.55 with sigma of 0.01
 C8AA-C227
 1.55 with sigma of 0.01
 C8AA-C139
 2.5 with sigma of 0.01
 C360-C358
 1.55 with sigma of 0.01
 C189-C139
 1.55 with sigma of 0.01
 C360-C189
 1.55 with sigma of 0.01
 C189-C227
 2.5 with sigma of 0.01
 C358-C189
 2.5 with sigma of 0.01
 C189-C8AA
 2.9 with sigma of 0.01
 C360-C8AA
 2.5 with sigma of 0.01
 C3BA-C152
 1.55 with sigma of 0.01
 C3BA-C151
 2.5 with sigma of 0.01
 C120-C3BA
 2.5 with sigma of 0.01
 C3BA-C96
 2.9 with sigma of 0.01
 C151-C152
 2.9 with sigma of 0.01
 S01S-C152
 1.8 with sigma of 0.01
 C152-C120
 1.55 with sigma of 0.01
 C96-C120
 1.55 with sigma of 0.01
 C96-C151
 1.55 with sigma of 0.01
 C9BA-C4BA = C9BA-C295 = C295-C229 = C229-C223 = C223-C1CA = C4BA-C1CA
 1.55 with sigma of 0.01
 C250-C183
 2.5 with sigma of 0.01
 C320-C110 = C320-C195 = C250-C195 = C250-C196 = C196-C183 = C183-C110
 1.55 with sigma of 0.01
 C250-C320
 2.5 with sigma of 0.01
 C183-C320
 2.5 with sigma of 0.01
 C3AA-C33
 1.55 with sigma of 0.01
 C9CA-C279
 2.9 with sigma of 0.01
 C8BA-C33
 2.9 with sigma of 0.01
 C4AA-C3AA
 2.9 with sigma of 0.01
 C9CA-C3AA
 2.5 with sigma of 0.01
 C9AA-C4CA = C9AA-C234
 1.55 with sigma of 0.01
 C234-C4CA
 2.5 with sigma of 0.01
 C4CA-C239 = C5CA-C239 = C5CA-C109 = C234-C109
 1.55 with sigma of 0.01
 C5CA-C234
 2.5 with sigma of 0.01
 C259-C0DA
 1.55 with sigma of 0.01
 C259-C1DA = C226-C1DA
 1.55 with sigma of 0.01
 C269-C226
 1.55 with sigma of 0.01
 C506-C0DA = C506-C269
 1.55 with sigma of 0.01
 C506-C259
 2.5 with sigma of 0.01
 C1DA-C269
 2.5 with sigma of 0.01
 C1DA-C0DA
 2.5 with sigma of 0.01
 C506-C226
 2.5 with sigma of 0.01
 C226-C259
 2.5 with sigma of 0.01
 C0DA-C226
 2.9 with sigma of 0.01
 C506-C1DA
 2.9 with sigma of 0.01
 C269-C259
 2.9 with sigma of 0.01
 C223-C9BA
 2.9 with sigma of 0.01
 C4BA-C223
 2.5 with sigma of 0.01
 C295-C223
 2.5 with sigma of 0.01
 C288-C0EA = C270-C0EA = C415-C1EA = C415-C172 = C288-C172 = C270-C1EA
 1.55 with sigma of 0.01
 C288-C270
 2.5 with sigma of 0.01
 C415-C270
 2.5 with sigma of 0.01
 C415-C288
 2.5 with sigma of 0.01
 C172-C270
 2.9 with sigma of 0.01
 C30-C132 = C30-C296
 1.55 with sigma of 0.01
 C296-C132
 2.5 with sigma of 0.01
 C342-C296 = C342-C281 = C281-C148 = C148-C132
 1.55 with sigma of 0.01
 C342-C148
 2.5 with sigma of 0.01
 C342-C30
 2.5 with sigma of 0.01
 C491-C3BA = C491-C151
 1.55 with sigma of 0.01
 C678-C157
 1.55 with sigma of 0.01
 C566-C157
 1.55 with sigma of 0.01
 C566-C678
 2.5 with sigma of 0.01
 C754-C566 = C754-C149 = C430-C149 = C678-C430
 1.55 with sigma of 0.01
 C754-C678
 2.9 with sigma of 0.01
 C566-C430
 2.9 with sigma of 0.01
 C157-C149
 2.9 with sigma of 0.01
 S01V-C157
 1.8 with sigma of 0.01
 C418-C2EA
 2.5 with sigma of 0.01
 C38-C2EA = C418-C38
 1.55 with sigma of 0.01
 C707-C418 = C2EA-C150 = C249-C150 = C707-C249
 1.55 with sigma of 0.01
 C418-C150
 2.9 with sigma of 0.01
 S3-C38
 1.8 with sigma of 0.01
 S01Y-C3EA
 1.8 with sigma of 0.01
 C77-C3EA = C3EA-C373
 1.55 with sigma of 0.01
 C373-C77
 2.5 with sigma of 0.01
 C77-C752 = C621-C373
 1.55 with sigma of 0.01
 C752-C621
 2.5 with sigma of 0.01
 C621-C77
 2.9 with sigma of 0.01
 C752-C373
 2.9 with sigma of 0.01
 C752-C3EA
 2.5 with sigma of 0.01
 C621-C3EA
 2.5 with sigma of 0.01
 C752-C315 = C621-C315
 1.55 with sigma of 0.01
 C315-C3EA
 2.9 with sigma of 0.01
 C77-C315
 2.5 with sigma of 0.01
 C315-C373
 2.5 with sigma of 0.01
 S01Z-C144
 1.8 with sigma of 0.01
 S01V-C566
 2.7 with sigma of 0.01
 C678-S01V
 2.7 with sigma of 0.01
 C157-C754
 2.5 with sigma of 0.01
 C430-C754
 2.5 with sigma of 0.01
 C157-C430
 2.5 with sigma of 0.01
 C367-C125 = C367-C2BA = C2BA-C158 = C158-C114 = C125-C104 = C114-C104
 1.55 with sigma of 0.01
 C367-C158
 2.5 with sigma of 0.01
 C125-C114
 2.5 with sigma of 0.01
 S01J-C107
 1.8 with sigma of 0.01
 C218-C107 = C283-C107
 1.55 with sigma of 0.01
 C218-C283
 2.5 with sigma of 0.01
 C283-S01J
 2.7 with sigma of 0.01
 C218-S01J
 2.7 with sigma of 0.01
 C884-C193 = C218-C193 = C884-C253 = C283-C253
 1.55 with sigma of 0.01
 C218-C884
 2.5 with sigma of 0.01
 C283-C884
 2.5 with sigma of 0.01
 C193-C253
 2.5 with sigma of 0.01
 C884-C283
 2.5 with sigma of 0.01
 C884-C218
 2.5 with sigma of 0.01
 C253-C218
 2.9 with sigma of 0.01
 C283-C193
 2.9 with sigma of 0.01
 C884-C107
 2.9 with sigma of 0.01
 C655-C4EA = C94-C4EA = C94-C5EA = C5EA-C238 = C473-C238 = C655-C473
 1.55 with sigma of 0.01
 C473-C4EA
 2.5 with sigma of 0.01
 C238-C655
 2.5 with sigma of 0.01
 C473-C5EA
 2.5 with sigma of 0.01
 C238-C94
 2.5 with sigma of 0.01
 C5EA-C4EA
 2.5 with sigma of 0.01
 C94-C655
 2.5 with sigma of 0.01
 C4EA-C238
 2.9 with sigma of 0.01
 C655-C5EA
 2.9 with sigma of 0.01
 C473-C94
 2.9 with sigma of 0.01
 C7EA-C6EA = C6EA-C590 = C590-C202 = C659-C202 = C7EA-C357 = C659-C357
 1.55 with sigma of 0.01
 C590-C7EA
 2.5 with sigma of 0.01
 C6EA-C357
 2.5 with sigma of 0.01
 C7EA-C659
 2.5 with sigma of 0.01
 C357-C202
 2.5 with sigma of 0.01
 C659-C590
 2.5 with sigma of 0.01
 C202-C6EA
 2.5 with sigma of 0.01
 C6EA-C659
 2.9 with sigma of 0.01
 C7EA-C202
 2.9 with sigma of 0.01
 C357-C590
 2.9 with sigma of 0.01
 S01M-C141
 1.8 with sigma of 0.01
 C8EA-C141 = C235-C141 = C9EA-C235 = C9EA-C359 = C359-C0FA = C8EA-C0FA
 1.55 with sigma of 0.01
 C8EA-C235
 2.5 with sigma of 0.01
 C141-C0FA
 2.5 with sigma of 0.01
 C8EA-C359
 2.5 with sigma of 0.01
 C0FA-C9EA
 2.5 with sigma of 0.01
 C359-C235
 2.5 with sigma of 0.01
 C9EA-C141
 2.5 with sigma of 0.01
 C235-C8EA
 2.5 with sigma of 0.01
 C141-C359
 2.9 with sigma of 0.01
 C0FA-C235
 2.9 with sigma of 0.01
 C9EA-C8EA
 2.9 with sigma of 0.01
 S01H-C2CA
 1.8 with sigma of 0.01
 C394-C2CA = C2CA-C298 = C298-C123 = C3CA-C123 = C3CA-C356 = C394-C356
 1.55 with sigma of 0.01
 C2CA-C356
 2.5 with sigma of 0.01
 C394-C3CA
 2.5 with sigma of 0.01
 C356-C123
 2.5 with sigma of 0.01
 C3CA-C298
 2.5 with sigma of 0.01
 C123-C2CA
 2.5 with sigma of 0.01
 C298-C394
 2.5 with sigma of 0.01
 C2CA-C3CA
 2.9 with sigma of 0.01
 C394-C123
 2.9 with sigma of 0.01
 C356-C298
 2.9 with sigma of 0.01
 S45-C192
 1.8 with sigma of 0.01
 C408-C192 = C261-C192 = C408-C169 = C1FA-C169 = C276-C1FA
 1.55 with sigma of 0.01
 C276-C261
 1.55 with sigma of 0.01
 C192-C169
 2.5 with sigma of 0.01
 C408-C1FA
 2.5 with sigma of 0.01
 C169-C276
 2.5 with sigma of 0.01
 C1FA-C261
 2.5 with sigma of 0.01
 C276-C192
 2.5 with sigma of 0.01
 C261-C408
 2.5 with sigma of 0.01
 C192-C1FA
 2.9 with sigma of 0.01
 C408-C276
 2.9 with sigma of 0.01
 C169-C261
 2.9 with sigma of 0.01
 C272-C106 = C2FA-C106 = C800-C2FA = C564-C420 = C420-C272
 1.55 with sigma of 0.01
 C564-C800
 1.55 with sigma of 0.01
 C106-C420
 2.5 with sigma of 0.01
 C272-C564
 2.5 with sigma of 0.01
 C420-C800
 2.5 with sigma of 0.01
 C564-C2FA
 2.5 with sigma of 0.01
 C800-C106
 2.5 with sigma of 0.01
 C2FA-C272
 2.5 with sigma of 0.01
 C106-C564
 2.9 with sigma of 0.01
 C272-C800
 2.9 with sigma of 0.01
 C2FA-C420
 2.9 with sigma of 0.01
 S01W-C106
 1.8 with sigma of 0.01
 S01E-C115
 1.8 with sigma of 0.01
 C5FA-C115 = C341-C115 = C341-C215 = C748-C215 = C748-C4FA = C5FA-C4FA
 1.55 with sigma of 0.01
 C115-C215
 2.5 with sigma of 0.01
 C341-C748
 2.5 with sigma of 0.01
 C215-C4FA
 2.5 with sigma of 0.01
 C748-C5FA
 2.5 with sigma of 0.01
 C4FA-C115
 2.5 with sigma of 0.01
 C5FA-C341
 2.5 with sigma of 0.01
 C115-C748
 2.9 with sigma of 0.01
 C341-C4FA
 2.9 with sigma of 0.01
 C215-C5FA
 2.9 with sigma of 0.01
 S01P-C58
 1.8 with sigma of 0.01
 C58-C211 = C58-C0CA = C211-C124 = C209-C0CA = C209-C136 = C136-C124
 1.55 with sigma of 0.01
 C58-C124
 2.5 with sigma of 0.01
 C211-C136
 2.5 with sigma of 0.01
 C124-C209
 2.5 with sigma of 0.01
 C136-C0CA
 2.5 with sigma of 0.01
 C209-C58
 2.5 with sigma of 0.01
 C0CA-C211
 2.5 with sigma of 0.01
 C58-C136
 2.9 with sigma of 0.01
 C211-C209
 2.9 with sigma of 0.01
 C124-C0CA
 2.9 with sigma of 0.01
 C418-C38 = C38-C2EA = C2EA-C150 = C707-C249 = C707-C418 = C249-C150
 1.55 with sigma of 0.01
 C38-C150
 2.5 with sigma of 0.01
 C2EA-C249
 2.5 with sigma of 0.01
 C150-C707
 2.5 with sigma of 0.01
 C249-C418
 2.5 with sigma of 0.01
 C707-C38
 2.5 with sigma of 0.01
 C2EA-C418
 2.5 with sigma of 0.01
 C38-C249
 2.9 with sigma of 0.01
 C2EA-C707
 2.9 with sigma of 0.01
 C150-C418
 2.9 with sigma of 0.01
 S01R-C175
 1.8 with sigma of 0.01
 C385-C144 = C170-C144 = C256-C170 = C256-C201 = C225-C201 = C385-C225
 1.55 with sigma of 0.01
 C385-C170
 2.5 with sigma of 0.01
 C144-C256
 2.5 with sigma of 0.01
 C170-C201
 2.5 with sigma of 0.01
 C256-C225
 2.5 with sigma of 0.01
 C201-C385
 2.5 with sigma of 0.01
 C225-C144
 2.5 with sigma of 0.01
 C144-C201
 2.9 with sigma of 0.01
 C170-C225
 2.9 with sigma of 0.01
 C385-C256
 2.9 with sigma of 0.01
 C56-C175 = C82-C175 = C82-C306 = C405-C306 = C539-C405 = C56-C539
 1.55 with sigma of 0.01
 C175-C539
 2.5 with sigma of 0.01
 C56-C405
 2.5 with sigma of 0.01
 C539-C306
 2.5 with sigma of 0.01
 C405-C82
 2.5 with sigma of 0.01
 C306-C175
 2.5 with sigma of 0.01
 C82-C56
 2.5 with sigma of 0.01
 C175-C405
 2.9 with sigma of 0.01
 C56-C306
 2.9 with sigma of 0.01
 C539-C82
 2.9 with sigma of 0.01
 C39-S01F
 1.8 with sigma of 0.01
 C8CA-C39 = C6FA-C39 = C7FA-C6FA = C7FA-C154 = C732-C154 = C8CA-C732
 1.55 with sigma of 0.01
 C39-C732
 2.5 with sigma of 0.01
 C8CA-C154
 2.5 with sigma of 0.01
 C732-C7FA
 2.5 with sigma of 0.01
 C154-C6FA
 2.5 with sigma of 0.01
 C7FA-C39
 2.5 with sigma of 0.01
 C6FA-C8CA
 2.5 with sigma of 0.01
 C39-C154
 2.9 with sigma of 0.01
 C8CA-C7FA
 2.9 with sigma of 0.01
 C732-C6FA
 2.9 with sigma of 0.01
 C30-C281
 2.9 with sigma of 0.01
 S022-C36
 1.8 with sigma of 0.01
 C36-C860
 2.5 with sigma of 0.01
 C3FA-C575
 2.5 with sigma of 0.01
 C575-C495
 2.5 with sigma of 0.01
 C495-C3FA
 2.5 with sigma of 0.01
 C36-C575
 2.9 with sigma of 0.01
 C860-C495
 2.9 with sigma of 0.01
 S022-C3FA
 2.8 with sigma of 0.01
 C1EA-C0EA
 2.5 with sigma of 0.01
 H27H-H28E
 2 with sigma of 0.01
 C7CA-C165 = C329-C165 = C329-C2DA = C2DA-C188 = C258-C188 = C7CA-C258
 1.55 with sigma of 0.01
 H57A_$1-H9CA
 2.2 with sigma of 0.01
 C3FA-C36 = C495-C36 = C955-C495 = C955-C575 = C860-C575 = C860-C3FA
 1.55 with sigma of 0.01
 C860-C955
 2.5 with sigma of 0.01
 C955-C36
 2.5 with sigma of 0.01
 C3FA-C955
 2.9 with sigma of 0.01
 C955-C3FA
 2.9 with sigma of 0.01
 C495-C860
 2.9 with sigma of 0.01
 C955-C495 = C495-C36
 1.55 with sigma of 0.01
 C73-C184
 1.55 with sigma of 0.01
 C229-C9BA
 2.5 with sigma of 0.01
 C6DA-C5BA \\sim C5BA-C156
 with sigma of 0.02
 P01B-C156 \\sim P01N-C6DA
 with sigma of 0.02
 C179-C164 \\sim C164-C118
 with sigma of 0.02
 P01Q-C179 \\sim P01U-C118
 with sigma of 0.02
 S01S-C120 \\sim S01S-C3BA
 with sigma of 0.02
 P01Q-C381 \\sim P01Q-C0BA
 with sigma of 0.02
 P01Q-C117 \\sim P01Q-C389
 with sigma of 0.02
 S022-C495 \\sim S022-C3FA
 with sigma of 0.02
 Cl16-C6CA \\sim Cl6-C6CA
 with sigma of 0.02
3. Restrained planarity
 P01Q, C381, C185, C395
 with sigma of 0.1
 P01Q, C0BA, C1BA, C609
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C165 \\sim C329 \\sim C2DA \\sim C188 \\sim C258 \\sim C7CA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C375 \\sim C200 \\sim C387 \\sim C219 \\sim C5AA \\sim C274: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C397 \\sim C166 \\sim C171 \\sim C159 \\sim C199 \\sim C490: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C2CA \\sim C394 \\sim C298 \\sim C123 \\sim C3CA \\sim C356: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C6AA \\sim C493 \\sim C285 \\sim C339 \\sim C143 \\sim C7BA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C0AA) \\sim Ueq, Uanis(C3DA) \\sim Ueq, Uanis(C198) \\sim Ueq,
Uanis(C7DA) \\sim Ueq, Uanis(C8DA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C4DA) \\sim Ueq, Uanis(C5DA) \\sim Ueq,
Uanis(C268) \\sim Ueq, Uanis(C224) \\sim Ueq, Uanis(C156) \\sim Ueq,
Uanis(C5BA) \\sim Ueq, Uanis(C6DA) \\sim Ueq, Uanis(C200) \\sim Ueq,
Uanis(C387) \\sim Ueq, Uanis(C219) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C274) \\sim Ueq, Uanis(C375) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C339) \\sim Ueq, Uanis(C285) \\sim Ueq,
Uanis(C7BA) \\sim Ueq, Uanis(C493) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C165) \\sim Ueq, Uanis(C329) \\sim Ueq, Uanis(C2DA) \\sim Ueq,
Uanis(C188) \\sim Ueq, Uanis(C258) \\sim Ueq, Uanis(C7CA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C184) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C113)
\\sim Ueq, Uanis(C318) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C193) \\sim Ueq, Uanis(C218) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C283) \\sim Ueq, Uanis(C253) \\sim Ueq, Uanis(C884) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0EA) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C288) \\sim Ueq,
Uanis(C270) \\sim Ueq, Uanis(C1EA) \\sim Ueq, Uanis(C415) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3AA) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C9CA) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(C8BA) \\sim Ueq, Uanis(C279) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C261) \\sim Ueq, Uanis(C192) \\sim Ueq, Uanis(C408) \\sim Ueq,
Uanis(C169) \\sim Ueq, Uanis(C1FA) \\sim Ueq, Uanis(C276) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6CA) \\sim Ueq, Uanis(C181) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C118) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C166) \\sim Ueq,
Uanis(C397) \\sim Ueq, Uanis(C490) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C232) \\sim Ueq, Uanis(C9DA) \\sim Ueq, Uanis(C395) \\sim Ueq,
Uanis(C335) \\sim Ueq, Uanis(C381) \\sim Ueq, Uanis(C0BA) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C389) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C609) \\sim Ueq, Uanis(C291) \\sim Ueq,
Uanis(C275) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C216) \\sim Ueq,
Uanis(C6BA) \\sim Ueq, Uanis(C246) \\sim Ueq, Uanis(C177) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3EA) \\sim Ueq, Uanis(C373) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C621)
\\sim Ueq, Uanis(C752) \\sim Ueq, Uanis(C315) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C6EA) \\sim Ueq, Uanis(C590) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C659) \\sim Ueq, Uanis(C357) \\sim Ueq, Uanis(C7EA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C418) \\sim Ueq, Uanis(C707) \\sim Ueq, Uanis(C249)
\\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C2EA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C9BA) \\sim Ueq, Uanis(C295) \\sim Ueq, Uanis(C229) \\sim Ueq,
Uanis(C223) \\sim Ueq, Uanis(C1CA) \\sim Ueq, Uanis(C4BA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C296) \\sim Ueq, Uanis(C342) \\sim Ueq, Uanis(C281)
\\sim Ueq, Uanis(C148) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C157) \\sim Ueq, Uanis(C678) \\sim Ueq, Uanis(C566) \\sim Ueq,
Uanis(C754) \\sim Ueq, Uanis(C149) \\sim Ueq, Uanis(C430) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C141) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(C9EA) \\sim Ueq,
Uanis(C359) \\sim Ueq, Uanis(C0FA) \\sim Ueq, Uanis(C8EA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C495) \\sim Ueq, Uanis(C955) \\sim Ueq, Uanis(C575)
\\sim Ueq, Uanis(C860) \\sim Ueq, Uanis(C3FA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 S01J, C107, C283, C253, C218, C193, C884
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C30, C342, C281, C148, C132, C296, S023
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01Z, C144, C385, C225, C201, C256, C170
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0EA, C270, C1EA, C415, C172, C288, S01X
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01W, C106, C272, C420, C564, C800, C2FA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S021, C3AA, C33, C279, C8BA, C4AA, C9CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01H, C2CA, C394, C356, C3CA, C123, C298
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S45, C192, C408, C169, C1FA, C276, C261
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01O, C139, C227, C8AA, C358, C360, C189
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S019, C320, C110, C183, C196, C195, C250
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01S, C152, C120, C96, C151, C491, C3BA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01Q, C381, C232, C185, C9DA, C395, C335
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01Q, C0BA, C389, C1BA, C291, C609, C117
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01F, C39, C6FA, C7FA, C154, C732, C8CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01Y, C3EA, C373, C621, C315, C752, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01V, C157, C678, C430, C149, C754, C566
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01T, C88, C184, C73, C113, C318, C7AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01D, C6EA, C7EA, C357, C659, C202, C590
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01E, C115, C5FA, C4FA, C748, C215, C341
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01K, C0DA, C259, C1DA, C226, C269, C506
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01L, C9AA, C234, C109, C5CA, C239, C4CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01I, C4EA, C655, C473, C238, C5EA, C94
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S3, C38, C418, C707, C249, C150, C2EA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01M, C141, C8EA, C0FA, C359, C9EA, C235
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S020, C9BA, C4BA, C1CA, C223, C229, C295
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01P, C58, C211, C124, C136, C209, C0CA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01G, C104, C114, C158, C2BA, C367, C125
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S01R, C175, C56, C539, C405, C306, C82
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01U, C275, C162, C216, C6BA, C246, C177
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01N, C99, C2AA, C4DA, C5DA, C268, C224
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 P01N, C0AA, C1AA, C8DA, C7DA, C198, C3DA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S022, C36, C495, C955, C575, C860, C3FA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Ternary CH refined with riding coordinates:
 C88(H88), C104(H104), C115(H115), C144(H144), C152(H152), C157(H157),
 C9BA(H9BA), C165(H165), C320(H320), C3AA(H3AA), C38(H38), C30(H30), C139(H139),
  C9AA(H9AA), C0DA(H0DA), C0EA(H0EA), C3EA(H3EA), C107(H107), C4EA(H4EA),
 C6EA(H6EA), C141(H141), C2CA(H2CA), C192(H192), C106(H106), C36(H36), C58(H58),
  C175(H175), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C73(H73C,H73D), C96(H96A,H96B), C110(H11E,H11F), C113(H11G,H11H), C114(H11A,
 H11B), C118(H11C,H11D), C120(H12E,H12F), C125(H12A,H12B), C151(H15G,H15H),
 C164(H16A,H16B), C170(H17C,H17D), C179(H17A,H17B), C181(H18I,H18J), C183(H18A,
 H18B), C184(H18C,H18D), C195(H19A,H19B), C7AA(H7AA,H7AB), C196(H19C,H19D),
 C158(H15A,H15B), C2BA(H2BA,H2BB), C8BA(H8BA,H8BB), C250(H25C,H25D), C279(H27A,
 H27B), C229(H22A,H22B), C201(H20E,H20F), C225(H22G,H22H), C256(H25E,H25F),
 C6CA(H6CA,H6CB), C7CA(H7CA,H7CB), C258(H25G,H25H), C188(H18E,H18F), C2DA(H2DA,
 H2DB), C329(H32A,H32B), C156(H15I,H15J), C5BA(H5BA,H5BB), C6DA(H6DA,H6DB),
 C318(H31C,H31D), C385(H38A,H38B), C33(H33A,H33B), C4AA(H4AA,H4AB), C9CA(H9CA,
 H9CB), C8AA(H8AA,H8AB), C227(H22I,H22J), C358(H35E,H35F), C360(H36C,H36D),
 C189(H18G,H18H), C3BA(H3BA,H3BB), C295(H29A,H29B), C1CA(H1CA,H1CB), C223(H22C,
 H22D), C4BA(H4BA,H4BB), C4CA(H4CA,H4CB), C234(H23A,H23B), C109(H10A,H10B),
 C5CA(H5CA,H5CB), C239(H23C,H23D), C259(H25A,H25B), C226(H22E,H22F), C1DA(H1DA,
 H1DB), C269(H26A,H26B), C506(H50A,H50B), C172(H17E,H17F), C1EA(H1EA,H1EB),
 C270(H27C,H27D), C288(H28A,H28B), C415(H41C,H41D), C132(H13C,H13D), C148(H14C,
 H14D), C281(H28C,H28D), C296(H29C,H29D), C342(H34C,H34D), C491(H49A,H49B),
 C678(H67A,H67B), C149(H14A,H14B), C754(H75A,H75B), C430(H43A,H43B), C566(H56A,
 H56B), C2EA(H2EA,H2EB), C418(H41A,H41B), C150(H15C,H15D), C249(H24A,H24B),
 C707(H70A,H70B), C77(H77A,H77B), C373(H37A,H37B), C621(H62A,H62B), C752(H75C,
 H75D), C315(H31A,H31B), C367(H36A,H36B), C218(H21E,H21F), C283(H28E,H28F),
 C193(H19E,H19F), C884(H88A,H88B), C253(H25I,H25J), C94(H94A,H94B), C5EA(H5EA,
 H5EB), C238(H23E,H23F), C473(H47A,H47B), C655(H65A,H65B), C7EA(H7EA,H7EB),
 C202(H20A,H20B), C357(H35A,H35B), C590(H59A,H59B), C659(H65C,H65D), C9EA(H9EA,
 H9EB), C0FA(H0FA,H0FB), C235(H23G,H23H), C8EA(H8EA,H8EB), C359(H35C,H35D),
 C3CA(H3CA,H3CB), C298(H29E,H29F), C356(H35G,H35H), C394(H39A,H39B), C123(H12G,
 H12H), C169(H16C,H16D), C1FA(H1FA,H1FB), C261(H26C,H26D), C276(H27E,H27F),
 C408(H40C,H40D), C2FA(H2FA,H2FB), C272(H27G,H27H), C420(H42A,H42B), C564(H56E,
 H56F), C800(H80A,H80B), C3FA(H3FA,H3FB), C495(H49C,H49D), C575(H57A,H57B),
 C860(H86A,H86B), C955(H95A,H95B), C215(H21A,H21B), C5FA(H5FA,H5FB), C341(H34A,
 H34B), C4FA(H4FA,H4FB), C748(H74A,H74B), C124(H12C,H12D), C136(H13A,H13B),
 C0CA(H0CA,H0CB), C209(H20C,H20D), C211(H21C,H21D), C306(H30A,H30B), C405(H40A,
 H40B), C539(H53A,H53B), C56(H56C,H56D), C82(H82A,H82B), C154(H15E,H15F),
 C7FA(H7FA,H7FB), C8CA(H8CA,H8CB), C6FA(H6FA,H6FB), C732(H73A,H73B)
6.c Aromatic/amide H refined with riding coordinates:
 C397(H397), C490(H490), C199(H199), C159(H159), C171(H171), C3DA(H3DA),
 C198(H198), C7DA(H7DA), C8DA(H8DA), C1AA(H1AA), C2AA(H2AA), C4DA(H4DA),
 C5DA(H5DA), C268(H268), C224(H224), C232(H232), C185(H185), C9DA(H9DA),
 C395(H395), C335(H335), C162(H162), C216(H216), C6BA(H6BA), C246(H246),
 C177(H177), C387(H387), C219(H219), C5AA(H5AA), C274(H274), C375(H375),
 C143(H143), C339(H339), C285(H285), C7BA(H7BA), C493(H493), C117(H117),
 C609(H609), C291(H291), C1BA(H1BA), C389(H389)
6.d Fitted hexagon refined as free rotating group:
 C166(C397,C490,C199,C159,C171), C0AA(C3DA,C198,C7DA,C8DA,C1AA), C99(C2AA,C4DA,
 C5DA,C268,C224), C232(C185,C9DA,C395,C335,C381), C275(C162,C216,C6BA,C246,
 C177), C200(C387,C219,C5AA,C274,C375), C6AA(C143,C339,C285,C7BA,C493),
 C0BA(C117,C609,C291,C1BA,C389)
;
_shelx_res_checksum              88795
_shelx_fab_checksum              41781
_olex2_submission_special_instructions 'No special instructions were received'