# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20230208_Bisbenzimidazole_0
_database_code_depnum_ccdc_archive 'CCDC 2444794'
loop_
_audit_author_name
_audit_author_address
'Dennis Alexander Buschmann'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H16 N4'
_chemical_formula_weight         276.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.5089(4)
_cell_length_b                   8.2692(5)
_cell_length_c                   13.0732(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.411(2)
_cell_angle_gamma                90
_cell_volume                     689.74(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3919
_cell_measurement_theta_min      5.863
_cell_measurement_theta_max      48.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   numerical_from_formula
_exptl_absorpt_correction_T_min  0.9461
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26317
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3403
_reflns_number_gt                2860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0364P)²+0.0908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1134 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3403
_refine_ls_number_parameters     190
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5627(4) 0.6609(3) 0.75943(19) 0.0194(5) Uani 1 1 d . . . . .
H1 H 0.491091 0.733340 0.708092 0.023 Uiso 1 1 calc R U . . .
C2 C 0.8162(3) 0.5132(3) 0.84903(17) 0.0166(5) Uani 1 1 d . . . . .
C3 C 1.0000(4) 0.4317(3) 0.89300(19) 0.0212(5) Uani 1 1 d . . . . .
H3 H 1.124050 0.441478 0.865484 0.025 Uiso 1 1 calc R U . . .
C4 C 0.9921(4) 0.3355(4) 0.9791(2) 0.0267(6) Uani 1 1 d . . . . .
H4 H 1.113181 0.276431 1.010747 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8092(4) 0.3233(4) 1.0207(2) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.809642 0.256438 1.079828 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6296(4) 0.4062(3) 0.97741(19) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.507283 0.398580 1.006525 0.026 Uiso 1 1 calc R U . . .
C7 C 0.6320(3) 0.5014(3) 0.88983(17) 0.0173(5) Uani 1 1 d . . . . .
C8 C 0.4740(4) 0.4433(3) 0.5450(2) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.444106 0.407388 0.609468 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6534(3) 0.5077(3) 0.42524(17) 0.0164(5) Uani 1 1 d . . . . .
C10 C 0.8007(4) 0.5349(3) 0.36305(18) 0.0201(5) Uani 1 1 d . . . . .
H10 H 0.946538 0.520773 0.388944 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7232(4) 0.5836(3) 0.26170(19) 0.0240(5) Uani 1 1 d . . . . .
H11 H 0.818602 0.604314 0.216842 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5080(4) 0.6033(3) 0.22314(19) 0.0234(5) Uani 1 1 d . . . . .
H12 H 0.461166 0.636503 0.152826 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3626(4) 0.5756(3) 0.28485(18) 0.0220(5) Uani 1 1 d . . . . .
H13 H 0.216751 0.588055 0.258056 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4374(3) 0.5284(3) 0.38838(18) 0.0188(5) Uani 1 1 d . . . . .
C15 C 0.9006(4) 0.6771(3) 0.69528(18) 0.0181(5) Uani 1 1 d . . . . .
H15A H 1.010605 0.746915 0.736208 0.022 Uiso 1 1 calc R U . . .
H15B H 0.815030 0.745123 0.640574 0.022 Uiso 1 1 calc R U . . .
C16 C 1.0060(3) 0.5443(3) 0.64262(17) 0.0186(5) Uani 1 1 d . . . . .
H16A H 1.064173 0.593672 0.585456 0.022 Uiso 1 1 calc R U . . .
H16B H 1.125083 0.500528 0.694220 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8647(4) 0.4048(3) 0.59804(18) 0.0193(5) Uani 1 1 d . . . . .
H17A H 0.944406 0.331359 0.560461 0.023 Uiso 1 1 calc R U . . .
H17B H 0.826860 0.343111 0.656532 0.023 Uiso 1 1 calc R U . . .
N1 N 0.7664(3) 0.6167(2) 0.76447(14) 0.0158(4) Uani 1 1 d . . . . .
N2 N 0.4738(3) 0.5956(3) 0.83108(15) 0.0207(4) Uani 1 1 d . . . . .
N3 N 0.6724(3) 0.4531(2) 0.52699(15) 0.0167(4) Uani 1 1 d . . . . .
N4 N 0.3273(3) 0.4875(3) 0.46601(16) 0.0225(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.311(3) . ?
C1 N1 1.364(3) . ?
C1 H1 0.9500 . ?
C2 N1 1.385(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.408(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(3) . ?
C6 H6 0.9500 . ?
C7 N2 1.395(3) . ?
C8 N4 1.312(3) . ?
C8 N3 1.360(3) . ?
C8 H8 0.9500 . ?
C9 N3 1.387(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.404(3) . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(3) . ?
C13 H13 0.9500 . ?
C14 N4 1.395(3) . ?
C15 N1 1.464(3) . ?
C15 C16 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N3 1.459(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 114.7(2) . . ?
N2 C1 H1 122.7 . . ?
N1 C1 H1 122.7 . . ?
N1 C2 C3 132.36(19) . . ?
N1 C2 C7 105.24(19) . . ?
C3 C2 C7 122.4(2) . . ?
C4 C3 C2 116.4(2) . . ?
C4 C3 H3 121.8 . . ?
C2 C3 H3 121.8 . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.2(2) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 N2 129.9(2) . . ?
C6 C7 C2 120.0(2) . . ?
N2 C7 C2 110.13(19) . . ?
N4 C8 N3 114.6(2) . . ?
N4 C8 H8 122.7 . . ?
N3 C8 H8 122.7 . . ?
N3 C9 C10 132.2(2) . . ?
N3 C9 C14 105.19(18) . . ?
C10 C9 C14 122.6(2) . . ?
C11 C10 C9 116.4(2) . . ?
C11 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 117.7(2) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
N4 C14 C13 129.8(2) . . ?
N4 C14 C9 110.2(2) . . ?
C13 C14 C9 119.9(2) . . ?
N1 C15 C16 114.10(19) . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 115.28(18) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C16 114.5(2) . . ?
N3 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
N3 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C1 N1 C2 106.01(18) . . ?
C1 N1 C15 124.83(19) . . ?
C2 N1 C15 129.09(18) . . ?
C1 N2 C7 103.95(19) . . ?
C8 N3 C9 106.11(19) . . ?
C8 N3 C17 126.7(2) . . ?
C9 N3 C17 127.03(18) . . ?
C8 N4 C14 103.95(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -179.7(3) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.9(4) . . . . ?
C5 C6 C7 N2 179.5(2) . . . . ?
C5 C6 C7 C2 -1.1(3) . . . . ?
N1 C2 C7 C6 -179.4(2) . . . . ?
C3 C2 C7 C6 0.2(4) . . . . ?
N1 C2 C7 N2 0.1(2) . . . . ?
C3 C2 C7 N2 179.7(2) . . . . ?
N3 C9 C10 C11 177.1(2) . . . . ?
C14 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 -0.5(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C13 C14 N4 -177.5(3) . . . . ?
C12 C13 C14 C9 -1.3(3) . . . . ?
N3 C9 C14 N4 0.0(3) . . . . ?
C10 C9 C14 N4 178.0(2) . . . . ?
N3 C9 C14 C13 -176.8(2) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
N1 C15 C16 C17 44.7(3) . . . . ?
C15 C16 C17 N3 53.3(3) . . . . ?
N2 C1 N1 C2 -0.8(3) . . . . ?
N2 C1 N1 C15 -178.0(2) . . . . ?
C3 C2 N1 C1 -179.2(3) . . . . ?
C7 C2 N1 C1 0.4(2) . . . . ?
C3 C2 N1 C15 -2.1(4) . . . . ?
C7 C2 N1 C15 177.4(2) . . . . ?
C16 C15 N1 C1 -127.5(2) . . . . ?
C16 C15 N1 C2 55.9(3) . . . . ?
N1 C1 N2 C7 0.8(3) . . . . ?
C6 C7 N2 C1 178.9(3) . . . . ?
C2 C7 N2 C1 -0.6(3) . . . . ?
N4 C8 N3 C9 -0.7(3) . . . . ?
N4 C8 N3 C17 -176.8(2) . . . . ?
C10 C9 N3 C8 -177.3(3) . . . . ?
C14 C9 N3 C8 0.4(2) . . . . ?
C10 C9 N3 C17 -1.3(4) . . . . ?
C14 C9 N3 C17 176.4(2) . . . . ?
C16 C17 N3 C8 -110.5(3) . . . . ?
C16 C17 N3 C9 74.3(3) . . . . ?
N3 C8 N4 C14 0.7(3) . . . . ?
C13 C14 N4 C8 176.0(3) . . . . ?
C9 C14 N4 C8 -0.4(3) . . . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.043

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20221024Au_bisNHCOEt_0m
_database_code_depnum_ccdc_archive 'CCDC 2444796'
loop_
_audit_author_name
_audit_author_address
'Dennis Alexander Buschmann'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H60 Au Cl2 N4 O10'
_chemical_formula_weight         1216.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4502(3)
_cell_length_b                   10.8140(4)
_cell_length_c                   12.2059(5)
_cell_angle_alpha                92.9280(10)
_cell_angle_beta                 108.4650(10)
_cell_angle_gamma                97.6330(10)
_cell_volume                     1290.38(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    4301
_cell_measurement_theta_min      4.941
_cell_measurement_theta_max      51.47

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             617
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.018
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25153
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.768
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5276
_reflns_number_gt                5078
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+1.6755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5276
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.000000 0.500000 0.500000 0.01465(10) Uani 1 2 d S . P . .
Cl1 Cl 0.0363(3) 0.1880(3) 0.4324(3) 0.0915(8) Uani 1 1 d . . . . .
O1 O 0.1847(4) 0.3560(4) -0.1444(3) 0.0249(8) Uani 1 1 d . . . . .
O2 O 0.1033(4) 0.1981(3) -0.0604(3) 0.0262(8) Uani 1 1 d . . . . .
O3 O 0.5569(4) 0.9021(4) 1.1769(3) 0.0359(10) Uani 1 1 d . . . . .
O4 O 0.3608(4) 0.9694(4) 1.0849(3) 0.0277(9) Uani 1 1 d . . . . .
O100 O -0.1417(6) 0.0726(5) 0.5502(4) 0.0582(15) Uani 1 1 d . . . . .
H10D H -0.131(5) 0.001(8) 0.580(6) 0.087 Uiso 1 1 calc R U . . .
N1 N 0.2314(4) 0.6264(4) 0.4267(3) 0.0147(8) Uani 1 1 d . . . . .
N2 N 0.3099(4) 0.5636(4) 0.5969(3) 0.0140(8) Uani 1 1 d . . . . .
C1 C 0.1937(5) 0.5692(4) 0.5098(4) 0.0161(10) Uani 1 1 d . . . . .
C2 C 0.3727(5) 0.6554(4) 0.4590(4) 0.0151(10) Uani 1 1 d . . . . .
C3 C 0.4227(5) 0.6163(5) 0.5682(4) 0.0170(10) Uani 1 1 d . . . . .
C4 C 0.5626(5) 0.6291(5) 0.6285(4) 0.0171(10) Uani 1 1 d . . . . .
H4 H 0.596652 0.602293 0.703804 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6486(5) 0.6830(5) 0.5724(4) 0.0197(11) Uani 1 1 d . . . . .
H5 H 0.744615 0.693882 0.610078 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5976(5) 0.7218(5) 0.4613(4) 0.0193(11) Uani 1 1 d . . . . .
H6 H 0.659923 0.757943 0.425210 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4584(5) 0.7090(4) 0.4025(4) 0.0171(10) Uani 1 1 d . . . . .
H7 H 0.423828 0.735703 0.327263 0.021 Uiso 1 1 calc R U . . .
C8 C 0.1379(5) 0.6525(5) 0.3161(4) 0.0173(10) Uani 1 1 d . . . . .
H8A H 0.163901 0.740097 0.301962 0.021 Uiso 1 1 calc R U . . .
H8B H 0.043994 0.643403 0.320143 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1401(5) 0.5648(5) 0.2166(4) 0.0164(10) Uani 1 1 d . . . . .
C10 C 0.1862(5) 0.6102(5) 0.1289(4) 0.0173(10) Uani 1 1 d . . . . .
H10 H 0.216178 0.697413 0.131062 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1888(5) 0.5285(5) 0.0379(4) 0.0180(10) Uani 1 1 d . . . . .
H11 H 0.219982 0.560056 -0.021895 0.022 Uiso 1 1 calc R U . . .
C12 C 0.1460(5) 0.4016(5) 0.0348(4) 0.0166(10) Uani 1 1 d . . . . .
C13 C 0.1009(5) 0.3552(5) 0.1233(4) 0.0177(10) Uani 1 1 d . . . . .
H13 H 0.072402 0.267772 0.121628 0.021 Uiso 1 1 calc R U . . .
C14 C 0.0977(5) 0.4360(5) 0.2127(4) 0.0158(10) Uani 1 1 d . . . . .
H14 H 0.066374 0.404030 0.272302 0.019 Uiso 1 1 calc R U . . .
C15 C 0.1481(5) 0.3185(5) -0.0655(4) 0.0182(10) Uani 1 1 d . . . . .
C16 C 0.0999(6) 0.1102(5) -0.1565(5) 0.0268(12) Uani 1 1 d . . . . .
H16A H 0.193918 0.103831 -0.155326 0.032 Uiso 1 1 calc R U . . .
H16B H 0.049698 0.139068 -0.231495 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0298(6) -0.0136(6) -0.1419(6) 0.0337(14) Uani 1 1 d . . . . .
H17A H -0.063390 -0.006371 -0.143848 0.051 Uiso 1 1 calc R U . . .
H17B H 0.080113 -0.041096 -0.067276 0.051 Uiso 1 1 calc R U . . .
H17C H 0.026329 -0.075121 -0.205014 0.051 Uiso 1 1 calc R U . . .
C18 C 0.3174(5) 0.5128(5) 0.7074(4) 0.0163(10) Uani 1 1 d . . . . .
H18A H 0.386615 0.455957 0.725123 0.020 Uiso 1 1 calc R U . . .
H18B H 0.227989 0.463142 0.700402 0.020 Uiso 1 1 calc R U . . .
C19 C 0.3548(5) 0.6163(5) 0.8061(4) 0.0168(10) Uani 1 1 d . . . . .
C20 C 0.4678(5) 0.6160(5) 0.9041(4) 0.0195(11) Uani 1 1 d . . . . .
H20 H 0.524171 0.553246 0.907443 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4988(5) 0.7065(5) 0.9970(4) 0.0181(10) Uani 1 1 d . . . . .
H21 H 0.575266 0.704564 1.064163 0.022 Uiso 1 1 calc R U . . .
C22 C 0.4186(5) 0.8004(5) 0.9927(4) 0.0190(11) Uani 1 1 d . . . . .
C23 C 0.3065(5) 0.8021(5) 0.8924(5) 0.0219(11) Uani 1 1 d . . . . .
H23 H 0.251605 0.866246 0.887881 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2753(5) 0.7111(5) 0.8001(4) 0.0192(11) Uani 1 1 d . . . . .
H24 H 0.199434 0.713129 0.732507 0.023 Uiso 1 1 calc R U . . .
C25 C 0.4547(5) 0.8942(5) 1.0942(5) 0.0224(11) Uani 1 1 d . . . . .
C26 C 0.3869(6) 1.0662(5) 1.1799(5) 0.0289(13) Uani 1 1 d . . . . .
H26A H 0.327265 1.130170 1.153603 0.035 Uiso 1 1 calc R U . . .
H26B H 0.482995 1.108049 1.202429 0.035 Uiso 1 1 calc R U . . .
C27 C 0.3608(7) 1.0125(6) 1.2845(5) 0.0337(14) Uani 1 1 d . . . . .
H27A H 0.269728 0.961844 1.260321 0.051 Uiso 1 1 calc R U . . .
H27B H 0.366132 1.081062 1.342177 0.051 Uiso 1 1 calc R U . . .
H27C H 0.429760 0.959755 1.318515 0.051 Uiso 1 1 calc R U . . .
C100 C -0.2664(8) 0.0557(7) 0.4529(6) 0.0516(19) Uani 1 1 d . . . . .
H10A H -0.283919 0.137141 0.424930 0.077 Uiso 1 1 calc R U . . .
H10B H -0.342460 0.017987 0.477092 0.077 Uiso 1 1 calc R U . . .
H10C H -0.257580 0.000294 0.390430 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.027(5) 2_566 ?
Au1 C1 2.027(5) . ?
O1 C15 1.212(6) . ?
O2 C15 1.336(6) . ?
O2 C16 1.460(6) . ?
O3 C25 1.204(6) . ?
O4 C25 1.337(7) . ?
O4 C26 1.454(6) . ?
O100 C100 1.440(9) . ?
N1 C1 1.349(6) . ?
N1 C2 1.389(6) . ?
N1 C8 1.460(6) . ?
N2 C1 1.348(6) . ?
N2 C3 1.394(6) . ?
N2 C18 1.465(6) . ?
C2 C3 1.380(7) . ?
C2 C7 1.381(7) . ?
C3 C4 1.398(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.400(7) . ?
C6 C7 1.387(7) . ?
C8 C9 1.510(7) . ?
C9 C10 1.392(7) . ?
C9 C14 1.399(7) . ?
C10 C11 1.392(7) . ?
C11 C12 1.380(7) . ?
C12 C13 1.399(7) . ?
C12 C15 1.488(7) . ?
C13 C14 1.374(7) . ?
C16 C17 1.486(8) . ?
C18 C19 1.518(7) . ?
C19 C20 1.390(7) . ?
C19 C24 1.394(7) . ?
C20 C21 1.385(7) . ?
C21 C22 1.392(7) . ?
C22 C23 1.404(7) . ?
C22 C25 1.477(7) . ?
C23 C24 1.383(7) . ?
C26 C27 1.515(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 180.0 2_566 . ?
C15 O2 C16 116.5(4) . . ?
C25 O4 C26 117.1(4) . . ?
C1 N1 C2 110.9(4) . . ?
C1 N1 C8 125.2(4) . . ?
C2 N1 C8 123.9(4) . . ?
C1 N2 C3 110.1(4) . . ?
C1 N2 C18 125.3(4) . . ?
C3 N2 C18 124.5(4) . . ?
N2 C1 N1 106.4(4) . . ?
N2 C1 Au1 127.6(3) . . ?
N1 C1 Au1 125.9(4) . . ?
C3 C2 C7 121.8(5) . . ?
C3 C2 N1 105.8(4) . . ?
C7 C2 N1 132.3(4) . . ?
C2 C3 N2 106.7(4) . . ?
C2 C3 C4 122.2(4) . . ?
N2 C3 C4 131.1(4) . . ?
C5 C4 C3 116.2(5) . . ?
C4 C5 C6 121.5(5) . . ?
C7 C6 C5 121.7(5) . . ?
C2 C7 C6 116.6(5) . . ?
N1 C8 C9 111.6(4) . . ?
C10 C9 C14 119.0(5) . . ?
C10 C9 C8 120.9(4) . . ?
C14 C9 C8 120.1(4) . . ?
C11 C10 C9 120.4(5) . . ?
C12 C11 C10 119.9(4) . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 C15 117.8(4) . . ?
C13 C12 C15 122.2(5) . . ?
C14 C13 C12 120.1(5) . . ?
C13 C14 C9 120.6(4) . . ?
O1 C15 O2 123.4(5) . . ?
O1 C15 C12 123.8(5) . . ?
O2 C15 C12 112.8(4) . . ?
O2 C16 C17 107.5(4) . . ?
N2 C18 C19 111.6(4) . . ?
C20 C19 C24 119.5(5) . . ?
C20 C19 C18 120.1(4) . . ?
C24 C19 C18 120.4(4) . . ?
C21 C20 C19 120.4(5) . . ?
C20 C21 C22 120.5(5) . . ?
C21 C22 C23 118.8(5) . . ?
C21 C22 C25 118.6(5) . . ?
C23 C22 C25 122.5(5) . . ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C19 120.2(5) . . ?
O3 C25 O4 123.4(5) . . ?
O3 C25 C22 124.0(5) . . ?
O4 C25 C22 112.6(4) . . ?
O4 C26 C27 111.6(5) . . ?

_refine_diff_density_max         1.353
_refine_diff_density_min         -1.919
_refine_diff_density_rms         0.166

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20221115Dibenzoateimidazole
_database_code_depnum_ccdc_archive 'CCDC 2444795'
loop_
_audit_author_name
_audit_author_address
'Dennis Alexander Buschmann'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H48 Au F6 N4 O8 P'
_chemical_formula_weight         1126.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3204(4)
_cell_length_b                   12.4682(7)
_cell_length_c                   12.7462(7)
_cell_angle_alpha                83.405(2)
_cell_angle_beta                 75.025(2)
_cell_angle_gamma                89.663(2)
_cell_volume                     1116.08(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      4.948
_cell_measurement_theta_max      61.18

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    3.415
_shelx_estimated_absorpt_T_min   0.537
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   numerical_from_formula
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_T_max  0.7138
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52465
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         32.109
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7792
_reflns_number_gt                7537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+2.0576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7792
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.000000 0.500000 0.500000 0.01340(5) Uani 1 2 d S . P . .
P1 P 1.000000 0.500000 1.000000 0.0218(2) Uani 1 2 d S . P . .
F1 F 1.2186(3) 0.4880(2) 0.9999(2) 0.0372(6) Uani 1 1 d . . . . .
F2 F 0.9486(4) 0.3871(2) 1.0745(2) 0.0456(7) Uani 1 1 d . . . . .
F3 F 1.0382(4) 0.4401(2) 0.8920(2) 0.0408(6) Uani 1 1 d . . . . .
O1 O 0.4772(4) -0.0582(2) 0.7486(2) 0.0268(6) Uani 1 1 d . . . . .
O2 O 0.3058(4) -0.0299(2) 0.9156(2) 0.0222(5) Uani 1 1 d . . . . .
O3 O 0.8150(4) 1.1716(2) 0.4514(2) 0.0333(7) Uani 1 1 d . . . . .
O4 O 1.0237(4) 1.1399(2) 0.2959(2) 0.0244(5) Uani 1 1 d . . . . .
N1 N 0.6428(4) 0.5094(2) 0.6867(2) 0.0175(5) Uani 1 1 d . . . . .
N3 N 0.6143(4) 0.6021(2) 0.5395(2) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.7376(5) 0.5403(2) 0.5816(3) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.4631(5) 0.5502(3) 0.7105(3) 0.0231(7) Uani 1 1 d . . . . .
H2 H 0.370615 0.539496 0.778676 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4443(5) 0.6084(3) 0.6180(3) 0.0222(7) Uani 1 1 d . . . . .
H3 H 0.335736 0.646257 0.608448 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7178(5) 0.4398(3) 0.7664(3) 0.0212(7) Uani 1 1 d . . . . .
H4A H 0.684304 0.469827 0.837333 0.025 Uiso 1 1 calc R U . . .
H4B H 0.857469 0.439572 0.740603 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6408(5) 0.3253(3) 0.7826(3) 0.0183(6) Uani 1 1 d . . . . .
C6 C 0.7050(5) 0.2579(3) 0.7016(3) 0.0205(6) Uani 1 1 d . . . . .
H6 H 0.796682 0.284446 0.636326 0.025 Uiso 1 1 calc R U . . .
C7 C 0.6366(5) 0.1530(3) 0.7152(3) 0.0200(6) Uani 1 1 d . . . . .
H7 H 0.681010 0.107814 0.659198 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5031(5) 0.1131(3) 0.8105(3) 0.0174(6) Uani 1 1 d . . . . .
C9 C 0.4392(5) 0.1801(3) 0.8921(3) 0.0218(7) Uani 1 1 d . . . . .
H9 H 0.348475 0.153204 0.957672 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5071(5) 0.2857(3) 0.8783(3) 0.0216(7) Uani 1 1 d . . . . .
H10 H 0.462381 0.331039 0.934031 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4309(5) 0.0001(3) 0.8197(3) 0.0192(6) Uani 1 1 d . . . . .
C12 C 0.2228(5) -0.1380(3) 0.9284(3) 0.0232(7) Uani 1 1 d . . . . .
H12A H 0.322813 -0.192503 0.920254 0.028 Uiso 1 1 calc R U . . .
H12B H 0.152618 -0.144090 0.872504 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0905(5) -0.1553(3) 1.0416(3) 0.0240(7) Uani 1 1 d . . . . .
H13A H -0.006348 -0.100060 1.048855 0.036 Uiso 1 1 calc R U . . .
H13B H 0.162166 -0.150125 1.096032 0.036 Uiso 1 1 calc R U . . .
H13C H 0.029540 -0.227045 1.053397 0.036 Uiso 1 1 calc R U . . .
C14 C 0.6576(5) 0.6604(3) 0.4299(3) 0.0197(6) Uani 1 1 d . . . . .
H14A H 0.542826 0.660126 0.402461 0.024 Uiso 1 1 calc R U . . .
H14B H 0.756483 0.621439 0.381043 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7245(5) 0.7756(3) 0.4236(3) 0.0172(6) Uani 1 1 d . . . . .
C16 C 0.8459(5) 0.8225(3) 0.3268(3) 0.0211(7) Uani 1 1 d . . . . .
H16 H 0.889737 0.780303 0.268120 0.025 Uiso 1 1 calc R U . . .
C17 C 0.9041(5) 0.9297(3) 0.3143(3) 0.0201(6) Uani 1 1 d . . . . .
H17 H 0.989549 0.960129 0.248148 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8376(5) 0.9928(3) 0.3985(3) 0.0193(6) Uani 1 1 d . . . . .
C19 C 0.7177(6) 0.9459(3) 0.4948(3) 0.0298(8) Uani 1 1 d . . . . .
H19 H 0.672591 0.988264 0.553193 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6621(6) 0.8383(3) 0.5080(3) 0.0271(8) Uani 1 1 d . . . . .
H20 H 0.580665 0.807300 0.575290 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8871(5) 1.1099(3) 0.3873(3) 0.0230(7) Uani 1 1 d . . . . .
C22 C 1.0828(6) 1.2526(3) 0.2773(3) 0.0263(8) Uani 1 1 d . . . . .
H22A H 1.117217 1.274426 0.342112 0.032 Uiso 1 1 calc R U . . .
H22B H 0.979672 1.298801 0.262560 0.032 Uiso 1 1 calc R U . . .
C23 C 1.2514(5) 1.2633(3) 0.1798(3) 0.0278(8) Uani 1 1 d . . . . .
H23A H 1.215811 1.239726 0.116908 0.042 Uiso 1 1 calc R U . . .
H23B H 1.352965 1.218279 0.196228 0.042 Uiso 1 1 calc R U . . .
H23C H 1.295421 1.338939 0.162721 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.025(3) 2_766 ?
Au1 C1 2.025(3) . ?
P1 F2 1.594(3) . ?
P1 F2 1.594(3) 2_767 ?
P1 F3 1.602(2) . ?
P1 F3 1.602(2) 2_767 ?
P1 F1 1.606(2) 2_767 ?
P1 F1 1.606(2) . ?
O1 C11 1.206(4) . ?
O2 C11 1.339(4) . ?
O2 C12 1.456(4) . ?
O3 C21 1.206(4) . ?
O4 C21 1.342(4) . ?
O4 C22 1.448(4) . ?
N1 C1 1.353(4) . ?
N1 C2 1.379(5) . ?
N1 C4 1.471(4) . ?
N3 C1 1.357(4) . ?
N3 C3 1.389(5) . ?
N3 C14 1.456(4) . ?
C2 C3 1.349(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.510(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.392(5) . ?
C5 C10 1.392(5) . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(5) . ?
C8 C11 1.489(5) . ?
C9 C10 1.386(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.508(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.507(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.383(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(5) . ?
C18 C21 1.488(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.502(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C1 180.0 2_766 . ?
F2 P1 F2 180.0 . 2_767 ?
F2 P1 F3 90.40(16) . . ?
F2 P1 F3 89.60(16) 2_767 . ?
F2 P1 F3 89.60(16) . 2_767 ?
F2 P1 F3 90.40(16) 2_767 2_767 ?
F3 P1 F3 180.0 . 2_767 ?
F2 P1 F1 89.36(15) . 2_767 ?
F2 P1 F1 90.64(15) 2_767 2_767 ?
F3 P1 F1 90.18(13) . 2_767 ?
F3 P1 F1 89.82(13) 2_767 2_767 ?
F2 P1 F1 90.64(15) . . ?
F2 P1 F1 89.36(15) 2_767 . ?
F3 P1 F1 89.82(13) . . ?
F3 P1 F1 90.18(13) 2_767 . ?
F1 P1 F1 180.0 2_767 . ?
C11 O2 C12 115.6(3) . . ?
C21 O4 C22 116.1(3) . . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C4 125.2(3) . . ?
C2 N1 C4 123.5(3) . . ?
C1 N3 C3 110.6(3) . . ?
C1 N3 C14 125.0(3) . . ?
C3 N3 C14 124.3(3) . . ?
N1 C1 N3 104.6(3) . . ?
N1 C1 Au1 128.8(2) . . ?
N3 C1 Au1 126.5(2) . . ?
C3 C2 N1 106.7(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N3 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
N3 C3 H3 126.6 . . ?
N1 C4 C5 112.0(3) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C10 119.4(3) . . ?
C6 C5 C4 119.8(3) . . ?
C10 C5 C4 120.8(3) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 C11 118.0(3) . . ?
C9 C8 C11 122.6(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
O1 C11 O2 123.3(3) . . ?
O1 C11 C8 124.1(3) . . ?
O2 C11 C8 112.6(3) . . ?
O2 C12 C13 106.7(3) . . ?
O2 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 114.1(3) . . ?
N3 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N3 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C20 C15 C16 118.6(3) . . ?
C20 C15 C14 122.7(3) . . ?
C16 C15 C14 118.6(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C21 118.9(3) . . ?
C17 C18 C21 122.2(3) . . ?
C18 C19 C20 121.2(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 120.3(3) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O3 C21 O4 123.2(3) . . ?
O3 C21 C18 125.1(3) . . ?
O4 C21 C18 111.7(3) . . ?
O4 C22 C23 106.2(3) . . ?
O4 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O4 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N3 0.3(4) . . . . ?
C4 N1 C1 N3 179.4(3) . . . . ?
C2 N1 C1 Au1 -177.2(2) . . . . ?
C4 N1 C1 Au1 1.9(5) . . . . ?
C3 N3 C1 N1 -0.5(4) . . . . ?
C14 N3 C1 N1 175.4(3) . . . . ?
C3 N3 C1 Au1 177.1(2) . . . . ?
C14 N3 C1 Au1 -7.0(5) . . . . ?
C1 N1 C2 C3 0.0(4) . . . . ?
C4 N1 C2 C3 -179.1(3) . . . . ?
N1 C2 C3 N3 -0.3(4) . . . . ?
C1 N3 C3 C2 0.5(4) . . . . ?
C14 N3 C3 C2 -175.4(3) . . . . ?
C1 N1 C4 C5 -102.1(4) . . . . ?
C2 N1 C4 C5 76.9(4) . . . . ?
N1 C4 C5 C6 73.6(4) . . . . ?
N1 C4 C5 C10 -107.0(4) . . . . ?
C10 C5 C6 C7 0.3(5) . . . . ?
C4 C5 C6 C7 179.8(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C6 C7 C8 C11 178.6(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C11 C8 C9 C10 -178.2(3) . . . . ?
C8 C9 C10 C5 -0.3(5) . . . . ?
C6 C5 C10 C9 0.0(5) . . . . ?
C4 C5 C10 C9 -179.5(3) . . . . ?
C12 O2 C11 O1 -1.6(5) . . . . ?
C12 O2 C11 C8 177.4(3) . . . . ?
C7 C8 C11 O1 -2.0(5) . . . . ?
C9 C8 C11 O1 176.5(3) . . . . ?
C7 C8 C11 O2 178.9(3) . . . . ?
C9 C8 C11 O2 -2.5(5) . . . . ?
C11 O2 C12 C13 179.0(3) . . . . ?
C1 N3 C14 C15 -92.9(4) . . . . ?
C3 N3 C14 C15 82.4(4) . . . . ?
N3 C14 C15 C20 -32.3(5) . . . . ?
N3 C14 C15 C16 151.3(3) . . . . ?
C20 C15 C16 C17 0.1(5) . . . . ?
C14 C15 C16 C17 176.6(3) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C16 C17 C18 C19 1.8(5) . . . . ?
C16 C17 C18 C21 -176.6(3) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C21 C18 C19 C20 177.7(4) . . . . ?
C16 C15 C20 C19 1.0(6) . . . . ?
C14 C15 C20 C19 -175.3(4) . . . . ?
C18 C19 C20 C15 -0.7(6) . . . . ?
C22 O4 C21 O3 0.3(5) . . . . ?
C22 O4 C21 C18 -179.9(3) . . . . ?
C19 C18 C21 O3 -8.6(6) . . . . ?
C17 C18 C21 O3 169.8(4) . . . . ?
C19 C18 C21 O4 171.6(3) . . . . ?
C17 C18 C21 O4 -10.1(5) . . . . ?
C21 O4 C22 C23 172.7(3) . . . . ?

_refine_diff_density_max         1.728
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.189

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20221114DibenzoateimidazoleAu13PF6
_database_code_depnum_ccdc_archive 'CCDC 2444843'
loop_
_audit_author_name
_audit_author_address
'Dennis Alexander Buschmann'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-04-17 deposited with the CCDC.	2025-07-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_20221114DibenzoateimidazoleAu13PF6 
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Au4             3.88 eA-3
RESPONSE: The remaining electron density is likely due to the disorder of entire molecules, but the structure of the main part is not affected by this problem
;
_vrf_PLAT971_20221114DibenzoateimidazoleAu13PF6_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Au9             3.50 eA-3
RESPONSE: The remaining electron density is likely due to the disorder of entire molecules, but the structure of the main part is not affected by this problem
;
# Added during the CSD deposition process: Thursday 17 April 2025 03:14 PM
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C210 H222 Au13 Cl9 F12 N18 O36 P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         6743.60

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.7415(11)
_cell_length_b                   27.9306(12)
_cell_length_c                   36.9007(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.7634(16)
_cell_angle_gamma                90
_cell_volume                     22946.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9809
_cell_measurement_theta_min      2.2332
_cell_measurement_theta_max      25.3083
_cell_measurement_temperature    108.0(5)

_exptl_crystal_description       prism
_exptl_crystal_colour            'light red'
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.047
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12856

_exptl_absorpt_coefficient_mu    8.474
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.69

_exptl_special_details           
;
;

_diffrn_ambient_temperature      108.0(5)

_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              ?
_diffrn_source_power             0.07
_diffrn_source_current           1.4
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON 3'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            190018
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       32

_refine_special_details          
;
;

_reflns_number_total             42078
_reflns_number_gt                32713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1761
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         42078
_refine_ls_number_parameters     2599
_refine_ls_number_restraints     4941
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+926.7207P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         4.017
_refine_diff_density_min         -1.799
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 1.01945(3) 0.27889(2) 0.30352(2) 0.02935(13) Uani d . . . 1 . .
Au Au2 0.94453(3) 0.21792(2) 0.33105(2) 0.03326(14) Uani d . . . 1 . .
Au Au3 1.06301(3) 0.35560(2) 0.34679(2) 0.03331(14) Uani d . . . 1 . .
Au Au4 0.99252(3) 0.29769(2) 0.22915(2) 0.03283(14) Uani d . . . 1 . .
Au Au5 0.94386(3) 0.32102(2) 0.34475(2) 0.03349(14) Uani d . . . 1 . .
Au Au6 0.97433(3) 0.36929(2) 0.28121(2) 0.03451(14) Uani d . . . 1 . .
Au Au7 0.89818(3) 0.28445(2) 0.27185(2) 0.03247(14) Uani d . . . 1 . .
Au Au8 1.04675(3) 0.26558(2) 0.37954(2) 0.03227(14) Uani d . . . 1 . .
Au Au9 1.09563(3) 0.33866(2) 0.27514(2) 0.03355(14) Uani d . . . 1 . .
Au Au10 0.96993(3) 0.20406(2) 0.25886(2) 0.03107(13) Uani d . . . 1 . .
Au Au11 1.06364(3) 0.19020(2) 0.32782(2) 0.03165(14) Uani d . . . 1 . .
Au Au12 1.13974(3) 0.27567(2) 0.33625(2) 0.03205(14) Uani d . . . 1 . .
Au Au13 1.09244(3) 0.23516(2) 0.26187(2) 0.03234(14) Uani d . . . 1 . .
Cl Cl1 0.8924(2) 0.16144(15) 0.36047(12) 0.0460(10) Uani d . . . 1 . .
Cl Cl2 1.1046(2) 0.42110(15) 0.38231(11) 0.0484(11) Uani d . . . 1 . .
Cl Cl3 0.96560(19) 0.31501(15) 0.16546(10) 0.0412(9) Uani d . . . 1 . .
Cl Cl40 0.9702(3) 0.8174(3) 0.42042(19) 0.0879(19) Uani d U . D 1 . .
Cl Cl42 0.8420(3) 0.8210(3) 0.41878(19) 0.093(2) Uani d U . D 1 . .
Cl Cl50 0.4301(3) 0.6765(3) 0.6069(2) 0.093(2) Uani d U . D 1 . .
Cl Cl52 0.3411(4) 0.6049(3) 0.5751(2) 0.107(2) Uani d U . D 1 . .
Cl Cl60 0.0839(4) 0.9273(3) 0.4101(3) 0.055(2) Uani d U P D 0.5 . .
Cl Cl62 0.1949(5) 0.9711(3) 0.4478(3) 0.057(2) Uani d U P D 0.5 . .
Cl Cl70 0.5237(4) 0.7701(4) 0.5795(3) 0.056(2) Uani d U P D 0.5 . .
Cl Cl72 0.5193(6) 0.8596(4) 0.5389(4) 0.078(3) Uani d U P D 0.5 . .
P P20 0.6621(2) 0.44846(16) 0.29909(15) 0.0522(12) Uani d U . D 1 . .
P P30 0.1832(3) 0.58397(19) 0.19408(18) 0.0661(14) Uani d U . D 1 . .
F F21 0.6961(4) 0.4114(4) 0.3291(3) 0.060(3) Uani d U . D 1 . .
F F22 0.6534(5) 0.4081(4) 0.2686(3) 0.070(3) Uani d U . D 1 . .
F F23 0.7248(4) 0.4613(4) 0.2892(3) 0.074(3) Uani d U . D 1 . .
F F24 0.6303(5) 0.4861(4) 0.2692(3) 0.068(3) Uani d U . D 1 . .
F F25 0.6746(5) 0.4889(4) 0.3300(3) 0.075(3) Uani d U . D 1 . .
F F26 0.6005(5) 0.4356(5) 0.3088(4) 0.088(3) Uani d U . D 1 . .
F F31 0.2409(6) 0.6176(4) 0.2040(4) 0.083(3) Uani d U . D 1 . .
F F32 0.2075(6) 0.5552(4) 0.2316(4) 0.078(3) Uani d U . D 1 . .
F F33 0.1501(6) 0.6199(4) 0.2164(3) 0.080(3) Uani d U . D 1 . .
F F34 0.1585(6) 0.6137(4) 0.1572(3) 0.079(3) Uani d U . D 1 . .
F F35 0.1261(5) 0.5502(4) 0.1863(4) 0.083(3) Uani d U . D 1 . .
F F36 0.2182(6) 0.5488(5) 0.1722(4) 0.099(4) Uani d U . D 1 . .
O O1A 0.8357(10) 0.1864(7) 0.5685(5) 0.111(6) Uani d U . D 1 . .
O O1B 0.9140(8) 0.2382(6) 0.5891(4) 0.092(4) Uani d U . D 1 . .
O O1C 0.9863(6) 0.6237(5) 0.3950(5) 0.070(4) Uani d U . D 1 . .
O O1D 0.8889(6) 0.6432(4) 0.3915(4) 0.060(3) Uani d U . D 1 . .
O O2A 0.6732(8) 0.4427(7) 0.0844(5) 0.105(5) Uani d U . D 1 . .
O O2B 0.7675(9) 0.4305(8) 0.0732(4) 0.114(4) Uani d U . D 1 . .
O O2C 1.1809(7) 0.6727(5) 0.3457(5) 0.081(4) Uani d U . D 1 . .
O O2D 1.1602(7) 0.6338(6) 0.3963(4) 0.083(3) Uani d U . D 1 . .
O O3A 0.6899(10) 0.1591(8) 0.4008(6) 0.133(7) Uani d U . D 1 . .
O O3B 0.5984(9) 0.1782(8) 0.3635(6) 0.124(5) Uani d U . D 1 . .
O O3C 0.6943(5) 0.1493(4) 0.0410(3) 0.047(3) Uani d U . D 1 . .
O O3D 0.7425(5) 0.0926(4) 0.0801(3) 0.048(2) Uani d U . D 1 . .
O O4A 1.0383(8) 0.0139(6) 0.5646(4) 0.089(4) Uani d U . D 1 . .
O O4B 1.1050(6) -0.0183(4) 0.5334(4) 0.067(3) Uani d U . D 1 . .
O O4C 0.8760(6) 0.4734(5) 0.4722(3) 0.061(3) Uani d U . D 1 . .
O O4D 0.9278(5) 0.4727(5) 0.5316(3) 0.058(3) Uani d U . D 1 . .
O O5A 1.4052(6) 0.5710(5) 0.3973(4) 0.073(4) Uani d U . D 1 . .
O O5B 1.3197(7) 0.6002(6) 0.4129(5) 0.088(4) Uani d U . D 1 . .
O O6A 0.9029(5) 0.2109(4) -0.0093(3) 0.049(3) Uani d U . D 1 . .
O O6B 0.9614(6) 0.1453(4) -0.0055(3) 0.055(3) Uani d U . D 1 . .
O O6C 0.6136(6) 0.2088(4) 0.2388(4) 0.058(3) Uani d U . D 1 . .
O O6D 0.5859(5) 0.1335(4) 0.2230(4) 0.056(3) Uani d U . D 1 . .
O O7A 0.9147(7) -0.1435(5) 0.3237(4) 0.067(3) Uani d U . D 1 . .
O O7B 0.9660(6) -0.1394(4) 0.2769(4) 0.064(3) Uani d U . D 1 . .
O O7C 1.2943(8) 0.1960(7) 0.5429(4) 0.090(5) Uani d U . D 1 . .
O O7D 1.3739(7) 0.1573(5) 0.5295(3) 0.072(3) Uani d U . D 1 . .
O O8A 1.3845(9) 0.4963(5) 0.4772(4) 0.089(5) Uani d U . D 1 . .
O O8B 1.3913(6) 0.4568(5) 0.5322(3) 0.064(3) Uani d U . D 1 . .
O O8C 1.3919(8) 0.3309(6) 0.1907(5) 0.087(4) Uani d U . D 1 . .
O O8D 1.3197(7) 0.3854(5) 0.1971(4) 0.077(3) Uani d U . D 1 . .
O O9A 1.0151(7) -0.0702(5) 0.1587(4) 0.070(4) Uani d U . D 1 . .
O O9B 1.0858(7) -0.1061(5) 0.2016(4) 0.078(3) Uani d U . D 1 . .
O O9C 1.0519(8) 0.2522(10) 0.0201(6) 0.129(6) Uani d U . D 1 . .
O O9D 1.1498(8) 0.2523(8) 0.0174(4) 0.102(4) Uani d U . D 1 . .
N N1A 0.8687(7) 0.3195(5) 0.4038(4) 0.048(2) Uani d U . D 1 . .
N N1B 0.8529(6) 0.3846(5) 0.3731(4) 0.041(2) Uani d U . D 1 . .
N N2A 0.8863(6) 0.4509(5) 0.2575(4) 0.047(2) Uani d U . D 1 . .
N N2B 0.9758(6) 0.4784(4) 0.2694(4) 0.047(3) Uani d U . D 1 . .
N N3A 0.7649(6) 0.3110(5) 0.2574(4) 0.043(2) Uani d U . D 1 . .
N N3B 0.7906(6) 0.2887(5) 0.2078(4) 0.043(2) Uani d U . D 1 . .
N N4A 1.0595(6) 0.2137(4) 0.4532(4) 0.041(2) Uani d U . D 1 . .
N N4B 1.0906(6) 0.2853(5) 0.4623(3) 0.038(2) Uani d U . D 1 . .
N N5A 1.1837(6) 0.4207(5) 0.2779(4) 0.041(2) Uani d U . D 1 . .
N N5B 1.1402(7) 0.4058(5) 0.2226(4) 0.053(3) Uani d U . D 1 . .
N N6A 0.9426(6) 0.1502(4) 0.1856(3) 0.033(2) Uani d U . D 1 . .
N N6B 0.9000(6) 0.1154(4) 0.2248(4) 0.038(2) Uani d U . D 1 . .
N N7A 1.0676(6) 0.0836(5) 0.3476(4) 0.046(2) Uani d U . D 1 . .
N N7B 1.1552(6) 0.1151(5) 0.3626(4) 0.040(2) Uani d U . D 1 . .
N N8A 1.2543(6) 0.2851(5) 0.3971(3) 0.038(2) Uani d U . D 1 . .
N N8B 1.2716(6) 0.2483(5) 0.3489(4) 0.040(2) Uani d U . D 1 . .
N N9A 1.1492(7) 0.1453(5) 0.2348(4) 0.047(2) Uani d U . D 1 . .
N N9B 1.1740(7) 0.2090(5) 0.2081(4) 0.051(2) Uani d U . D 1 . .
C C1A 0.8852(8) 0.3437(4) 0.3758(4) 0.043(3) Uani d U . D 1 . .
C C1B 0.8245(8) 0.3433(7) 0.4175(5) 0.050(3) Uani d U . D 1 . .
H H1B 0.805897 0.332862 0.436950 0.060000 Uiso calc U . R 1 . .
C C1C 0.8130(8) 0.3839(6) 0.3979(5) 0.047(3) Uani d U . D 1 . .
H H1C 0.783887 0.407518 0.400245 0.056000 Uiso calc U . R 1 . .
C C1D 0.8919(10) 0.2698(6) 0.4144(5) 0.055(3) Uani d U . D 1 . .
H H1D1 0.868297 0.246473 0.397089 0.066000 Uiso calc U . R 1 . .
H H1D2 0.934189 0.267687 0.411667 0.066000 Uiso calc U . R 1 . .
C C1E 0.8884(6) 0.2563(5) 0.4532(3) 0.056(3) Uani d U . G 1 . .
C C1F 0.8468(6) 0.2222(5) 0.4591(3) 0.063(3) Uani d U . G 1 . .
H H1F 0.820405 0.208054 0.438681 0.076000 Uiso calc U . R 1 . .
C C1G 0.8438(6) 0.2089(5) 0.4950(4) 0.069(4) Uani d U . G 1 . .
H H1G 0.815308 0.185681 0.499073 0.082000 Uiso calc U . R 1 . .
C C1H 0.8823(7) 0.2297(5) 0.5250(3) 0.073(3) Uani d U . DG 1 . .
C C1I 0.9240(6) 0.2637(5) 0.5190(3) 0.070(4) Uani d U . G 1 . .
H H1I 0.950334 0.277930 0.539518 0.084000 Uiso calc U . R 1 . .
C C1J 0.9270(6) 0.2770(4) 0.4832(3) 0.062(3) Uani d U . G 1 . .
H H1J 0.955431 0.300305 0.479126 0.074000 Uiso calc U . R 1 . .
C C1K 0.8739(11) 0.2135(9) 0.5617(5) 0.087(4) Uani d U . D 1 . .
C C1L 0.9088(13) 0.2273(10) 0.6264(5) 0.096(5) Uani d U . D 1 . .
H H1L1 0.920966 0.193811 0.632687 0.115000 Uiso calc U . R 1 . .
H H1L2 0.866879 0.231734 0.629430 0.115000 Uiso calc U . R 1 . .
C C1M 0.9503(13) 0.2618(10) 0.6508(6) 0.104(7) Uani d U . D 1 . .
H H1M1 0.948546 0.255942 0.676781 0.155000 Uiso calc U . R 1 . .
H H1M2 0.991475 0.256990 0.647399 0.155000 Uiso calc U . R 1 . .
H H1M3 0.937682 0.294708 0.644161 0.155000 Uiso calc U . R 1 . .
C C1N 0.8529(8) 0.4215(6) 0.3445(5) 0.042(3) Uani d U . D 1 . .
H H1N1 0.811539 0.424831 0.329872 0.050000 Uiso calc U . R 1 . .
H H1N2 0.878586 0.410318 0.327551 0.050000 Uiso calc U . R 1 . .
C C1O 0.8745(4) 0.4696(3) 0.3589(3) 0.042(3) Uani d U . G 1 . .
C C1P 0.8330(3) 0.5068(4) 0.3548(3) 0.044(3) Uani d U . G 1 . .
H H1P 0.791886 0.500703 0.344429 0.052000 Uiso calc U . R 1 . .
C C1Q 0.8516(4) 0.5529(3) 0.3659(3) 0.050(3) Uani d U . G 1 . .
H H1Q 0.823211 0.578249 0.363157 0.061000 Uiso calc U . R 1 . .
C C1R 0.9117(5) 0.5618(3) 0.3811(3) 0.050(3) Uani d U . DG 1 . .
C C1S 0.9532(4) 0.5246(4) 0.3852(3) 0.048(3) Uani d U . G 1 . .
H H1S 0.994246 0.530707 0.395597 0.058000 Uiso calc U . R 1 . .
C C1T 0.9346(4) 0.4786(3) 0.3741(3) 0.042(3) Uani d U . G 1 . .
H H1T 0.962922 0.453159 0.376870 0.050000 Uiso calc U . R 1 . .
C C1U 0.9348(6) 0.6108(5) 0.3900(5) 0.053(3) Uani d U . D 1 . .
C C1V 0.9045(10) 0.6931(5) 0.3952(5) 0.062(4) Uani d U . D 1 . .
H H1V1 0.948382 0.696664 0.403903 0.074000 Uiso calc U . R 1 . .
H H1V2 0.884183 0.708357 0.413532 0.074000 Uiso calc U . R 1 . .
C C1W 0.8855(11) 0.7166(7) 0.3589(6) 0.077(6) Uani d U . D 1 . .
H H1W1 0.895993 0.750638 0.361151 0.115000 Uiso calc U . R 1 . .
H H1W2 0.905991 0.701520 0.340906 0.115000 Uiso calc U . R 1 . .
H H1W3 0.841978 0.713180 0.350507 0.115000 Uiso calc U . R 1 . .
C C2A 0.9441(5) 0.4373(5) 0.2673(5) 0.043(3) Uani d U . D 1 . .
C C2B 0.8824(8) 0.4998(5) 0.2528(5) 0.052(3) Uani d U . D 1 . .
H H2B 0.846675 0.517852 0.245174 0.062000 Uiso calc U . R 1 . .
C C2C 0.9372(8) 0.5166(5) 0.2607(5) 0.052(3) Uani d U . D 1 . .
H H2C 0.948323 0.549362 0.260380 0.063000 Uiso calc U . R 1 . .
C C2D 0.8339(8) 0.4191(6) 0.2489(5) 0.053(3) Uani d U . D 1 . .
H H2D1 0.846485 0.386051 0.256660 0.063000 Uiso calc U . R 1 . .
H H2D2 0.803834 0.429345 0.263329 0.063000 Uiso calc U . R 1 . .
C C2E 0.8059(6) 0.4190(5) 0.2094(3) 0.060(3) Uani d U . G 1 . .
C C2F 0.7476(6) 0.4359(5) 0.1979(3) 0.067(4) Uani d U . G 1 . .
H H2F 0.725131 0.445583 0.215691 0.080000 Uiso calc U . R 1 . .
C C2G 0.7223(5) 0.4387(6) 0.1604(4) 0.076(4) Uani d U . G 1 . .
H H2G 0.682399 0.450223 0.152493 0.091000 Uiso calc U . R 1 . .
C C2H 0.7552(7) 0.4245(6) 0.1343(3) 0.084(4) Uani d U . DG 1 . .
C C2I 0.8135(6) 0.4076(6) 0.1459(3) 0.077(4) Uani d U . G 1 . .
H H2I 0.835999 0.397977 0.128073 0.093000 Uiso calc U . R 1 . .
C C2J 0.8389(5) 0.4049(5) 0.1834(4) 0.068(4) Uani d U . G 1 . .
H H2J 0.878732 0.393336 0.191271 0.082000 Uiso calc U . R 1 . .
C C2K 0.7246(9) 0.4315(11) 0.0959(5) 0.101(4) Uani d U . D 1 . .
C C2L 0.7444(13) 0.4377(12) 0.0342(6) 0.122(6) Uani d U . D 1 . .
H H2L1 0.711519 0.461527 0.030054 0.146000 Uiso calc U . R 1 . .
H H2L2 0.729320 0.407275 0.021935 0.146000 Uiso calc U . R 1 . .
C C2M 0.7977(14) 0.4557(12) 0.0203(7) 0.127(8) Uani d U . D 1 . .
H H2M1 0.786149 0.461655 -0.006422 0.190000 Uiso calc U . R 1 . .
H H2M2 0.812066 0.485474 0.033046 0.190000 Uiso calc U . R 1 . .
H H2M3 0.829735 0.431621 0.024987 0.190000 Uiso calc U . R 1 . .
C C2N 1.0433(8) 0.4798(6) 0.2766(6) 0.054(3) Uani d U . D 1 . .
H H2N1 1.059547 0.451543 0.291571 0.065000 Uiso calc U . R 1 . .
H H2N2 1.056650 0.477905 0.252715 0.065000 Uiso calc U . R 1 . .
C C2O 1.0671(5) 0.5232(4) 0.2960(3) 0.051(3) Uani d U . G 1 . .
C C2P 1.0590(5) 0.5311(4) 0.3318(3) 0.054(3) Uani d U . G 1 . .
H H2P 1.034333 0.510146 0.342480 0.064000 Uiso calc U . R 1 . .
C C2Q 1.0870(6) 0.5697(5) 0.3521(3) 0.057(3) Uani d U . G 1 . .
H H2Q 1.081406 0.575116 0.376613 0.068000 Uiso calc U . R 1 . .
C C2R 1.1231(6) 0.6004(4) 0.3365(3) 0.059(3) Uani d U . DG 1 . .
C C2S 1.1312(5) 0.5925(4) 0.3007(3) 0.054(3) Uani d U . G 1 . .
H H2S 1.155893 0.613534 0.290063 0.065000 Uiso calc U . R 1 . .
C C2T 1.1033(6) 0.5540(4) 0.2804(3) 0.052(3) Uani d U . G 1 . .
H H2T 1.108819 0.548566 0.255929 0.062000 Uiso calc U . R 1 . .
C C2U 1.1579(10) 0.6396(7) 0.3582(5) 0.071(3) Uani d U . D 1 . .
C C2V 1.1931(12) 0.6698(9) 0.4199(6) 0.096(5) Uani d U . D 1 . .
H H2V1 1.173609 0.701477 0.415083 0.116000 Uiso calc U . R 1 . .
H H2V2 1.234946 0.672018 0.416369 0.116000 Uiso calc U . R 1 . .
C C2W 1.1912(15) 0.6527(12) 0.4583(6) 0.121(8) Uani d U . D 1 . .
H H2W1 1.212833 0.675357 0.476503 0.181000 Uiso calc U . R 1 . .
H H2W2 1.149358 0.650341 0.461069 0.181000 Uiso calc U . R 1 . .
H H2W3 1.210258 0.621092 0.462347 0.181000 Uiso calc U . R 1 . .
C C3A 0.8122(7) 0.2940(5) 0.2446(3) 0.040(3) Uani d U . D 1 . .
C C3B 0.7152(7) 0.3166(6) 0.2289(5) 0.044(3) Uani d U . D 1 . .
H H3B 0.676521 0.327554 0.231099 0.052000 Uiso calc U . R 1 . .
C C3C 0.7322(7) 0.3037(6) 0.1979(5) 0.045(3) Uani d U . D 1 . .
H H3C 0.708370 0.304645 0.173541 0.054000 Uiso calc U . R 1 . .
C C3D 0.7662(8) 0.3244(7) 0.2956(5) 0.050(3) Uani d U . D 1 . .
H H3D1 0.745162 0.355379 0.296049 0.060000 Uiso calc U . R 1 . .
H H3D2 0.808428 0.328936 0.308527 0.060000 Uiso calc U . R 1 . .
C C3E 0.7377(6) 0.2884(4) 0.3161(4) 0.055(3) Uani d U . G 1 . .
C C3F 0.6766(5) 0.2904(4) 0.3158(4) 0.059(3) Uani d U . G 1 . .
H H3F 0.652855 0.315539 0.302989 0.070000 Uiso calc U . R 1 . .
C C3G 0.6501(5) 0.2556(5) 0.3341(4) 0.071(4) Uani d U . G 1 . .
H H3G 0.608251 0.256992 0.333897 0.085000 Uiso calc U . R 1 . .
C C3H 0.6847(7) 0.2188(5) 0.3528(4) 0.082(3) Uani d U . DG 1 . .
C C3I 0.7459(6) 0.2168(4) 0.3531(4) 0.073(4) Uani d U . G 1 . .
H H3I 0.769627 0.191654 0.365914 0.087000 Uiso calc U . R 1 . .
C C3J 0.7724(5) 0.2516(5) 0.3348(4) 0.062(3) Uani d U . G 1 . .
H H3J 0.814232 0.250201 0.335006 0.075000 Uiso calc U . R 1 . .
C C3K 0.6601(10) 0.1834(10) 0.3766(8) 0.107(4) Uani d U . D 1 . .
C C3L 0.5642(13) 0.1458(13) 0.3814(9) 0.137(6) Uani d U . D 1 . .
H H3L1 0.564233 0.156825 0.406945 0.165000 Uiso calc U . R 1 . .
H H3L2 0.581867 0.113360 0.382692 0.165000 Uiso calc U . R 1 . .
C C3M 0.4992(12) 0.1450(15) 0.3583(11) 0.165(10) Uani d U . D 1 . .
H H3M1 0.474738 0.123161 0.369847 0.248000 Uiso calc U . R 1 . .
H H3M2 0.482152 0.177304 0.357312 0.248000 Uiso calc U . R 1 . .
H H3M3 0.499715 0.134015 0.333158 0.248000 Uiso calc U . R 1 . .
C C3N 0.8281(8) 0.2756(6) 0.1815(4) 0.043(3) Uani d U . D 1 . .
H H3N1 0.866643 0.262627 0.195486 0.052000 Uiso calc U . R 1 . .
H H3N2 0.837297 0.304930 0.168623 0.052000 Uiso calc U . R 1 . .
C C3O 0.7999(5) 0.2393(3) 0.1530(2) 0.042(3) Uani d U . G 1 . .
C C3P 0.7797(5) 0.2533(3) 0.1164(3) 0.042(3) Uani d U . G 1 . .
H H3P 0.782758 0.285842 0.109568 0.051000 Uiso calc U . R 1 . .
C C3Q 0.7551(5) 0.2196(3) 0.0899(2) 0.040(3) Uani d U . G 1 . .
H H3Q 0.741358 0.229214 0.064867 0.048000 Uiso calc U . R 1 . .
C C3R 0.7507(5) 0.1720(3) 0.0999(2) 0.040(3) Uani d U . DG 1 . .
C C3S 0.7709(5) 0.1580(3) 0.1365(3) 0.042(3) Uani d U . G 1 . .
H H3S 0.767871 0.125461 0.143302 0.050000 Uiso calc U . R 1 . .
C C3T 0.7955(5) 0.1917(4) 0.1630(2) 0.042(3) Uani d U . G 1 . .
H H3T 0.809272 0.182088 0.188002 0.051000 Uiso calc U . R 1 . .
C C3U 0.7258(7) 0.1390(5) 0.0702(4) 0.043(3) Uani d U . D 1 . .
C C3V 0.7185(8) 0.0548(5) 0.0552(5) 0.052(4) Uani d U . D 1 . .
H H3V1 0.720259 0.063835 0.029493 0.062000 Uiso calc U . R 1 . .
H H3V2 0.676064 0.048797 0.056391 0.062000 Uiso calc U . R 1 . .
C C3W 0.7558(9) 0.0099(6) 0.0665(6) 0.062(5) Uani d U . D 1 . .
H H3W1 0.740077 -0.016398 0.049684 0.093000 Uiso calc U . R 1 . .
H H3W2 0.797719 0.016105 0.065054 0.093000 Uiso calc U . R 1 . .
H H3W3 0.753674 0.001118 0.091861 0.093000 Uiso calc U . R 1 . .
C C4A 1.0653(7) 0.2552(4) 0.4354(4) 0.038(3) Uani d U . D 1 . .
C C4B 1.0799(8) 0.2184(6) 0.4909(4) 0.045(3) Uani d U . D 1 . .
H H4B 1.079012 0.194453 0.509084 0.054000 Uiso calc U . R 1 . .
C C4C 1.1015(8) 0.2634(6) 0.4971(4) 0.040(3) Uani d U . D 1 . .
H H4C 1.120042 0.277198 0.520102 0.048000 Uiso calc U . R 1 . .
C C4D 1.0282(9) 0.1709(6) 0.4352(5) 0.050(3) Uani d U . D 1 . .
H H4D1 0.984702 0.177907 0.428356 0.060000 Uiso calc U . R 1 . .
H H4D2 1.042497 0.164717 0.411978 0.060000 Uiso calc U . R 1 . .
C C4E 1.0369(6) 0.1275(4) 0.4579(3) 0.052(3) Uani d U . G 1 . .
C C4F 1.0015(5) 0.1241(4) 0.4843(3) 0.057(3) Uani d U . G 1 . .
H H4F 0.971510 0.147433 0.485228 0.069000 Uiso calc U . R 1 . .
C C4G 1.0101(5) 0.0864(4) 0.5095(3) 0.057(3) Uani d U . G 1 . .
H H4G 0.985895 0.084048 0.527583 0.069000 Uiso calc U . R 1 . .
C C4H 1.0540(6) 0.0522(4) 0.5082(3) 0.055(3) Uani d U . DG 1 . .
C C4I 1.0894(5) 0.0557(4) 0.4817(3) 0.055(3) Uani d U . G 1 . .
H H4I 1.119447 0.032340 0.480808 0.066000 Uiso calc U . R 1 . .
C C4J 1.0809(5) 0.0934(4) 0.4565(3) 0.052(3) Uani d U . G 1 . .
H H4J 1.105063 0.095725 0.438453 0.063000 Uiso calc U . R 1 . .
C C4K 1.0626(9) 0.0157(6) 0.5386(5) 0.066(3) Uani d U . D 1 . .
C C4L 1.1209(11) -0.0514(7) 0.5643(5) 0.077(4) Uani d U . D 1 . .
H H4L1 1.085165 -0.070094 0.567315 0.092000 Uiso calc U . R 1 . .
H H4L2 1.136245 -0.033714 0.587477 0.092000 Uiso calc U . R 1 . .
C C4M 1.1679(12) -0.0839(8) 0.5557(7) 0.096(6) Uani d U . D 1 . .
H H4M1 1.179700 -0.106821 0.576002 0.143000 Uiso calc U . R 1 . .
H H4M2 1.152124 -0.101269 0.532708 0.143000 Uiso calc U . R 1 . .
H H4M3 1.202986 -0.065043 0.552784 0.143000 Uiso calc U . R 1 . .
C C4N 1.1004(6) 0.3368(5) 0.4579(4) 0.039(3) Uani d U . D 1 . .
H H4N1 1.100955 0.343390 0.431561 0.047000 Uiso calc U . R 1 . .
H H4N2 1.140278 0.345593 0.472723 0.047000 Uiso calc U . R 1 . .
C C4O 1.0540(4) 0.3674(4) 0.4693(3) 0.041(3) Uani d U . DG 1 . .
C C4P 1.0050(5) 0.3809(4) 0.4422(2) 0.044(3) Uani d U . DG 1 . .
H H4P 1.001699 0.370146 0.417434 0.052000 Uiso calc U . R 1 . .
C C4Q 0.9607(4) 0.4102(4) 0.4513(2) 0.045(3) Uani d U . G 1 . .
H H4Q 0.927207 0.419470 0.432719 0.054000 Uiso calc U . R 1 . .
C C4R 0.9655(4) 0.4260(4) 0.4875(3) 0.048(3) Uani d U . DG 1 . .
C C4S 1.0145(5) 0.4125(4) 0.5146(2) 0.053(3) Uani d U . G 1 . .
H H4S 1.017767 0.423319 0.539333 0.064000 Uiso calc U . R 1 . .
C C4T 1.0588(4) 0.3832(4) 0.5055(2) 0.050(3) Uani d U . DG 1 . .
H H4T 1.092261 0.373995 0.524048 0.060000 Uiso calc U . R 1 . .
C C4U 0.9184(7) 0.4589(6) 0.4946(4) 0.051(3) Uani d U . D 1 . .
C C4V 0.8878(8) 0.5089(6) 0.5409(6) 0.065(4) Uani d U . D 1 . .
H H4V1 0.877434 0.532331 0.520520 0.078000 Uiso calc U . R 1 . .
H H4V2 0.907555 0.526183 0.563572 0.078000 Uiso calc U . R 1 . .
C C4W 0.8319(8) 0.4844(8) 0.5473(6) 0.074(5) Uani d U . D 1 . .
H H4W1 0.804164 0.508306 0.553733 0.111000 Uiso calc U . R 1 . .
H H4W2 0.812515 0.467498 0.524758 0.111000 Uiso calc U . R 1 . .
H H4W3 0.842531 0.461372 0.567662 0.111000 Uiso calc U . R 1 . .
C C5A 1.1454(7) 0.3905(6) 0.2571(3) 0.041(3) Uani d U . D 1 . .
C C5B 1.2045(8) 0.4547(6) 0.2565(5) 0.047(3) Uani d U . D 1 . .
H H5B 1.233049 0.479184 0.264866 0.057000 Uiso calc U . R 1 . .
C C5C 1.1761(9) 0.4463(6) 0.2213(5) 0.051(3) Uani d U . D 1 . .
H H5C 1.179689 0.464146 0.199962 0.061000 Uiso calc U . R 1 . .
C C5D 1.2056(9) 0.4161(6) 0.3185(4) 0.049(3) Uani d U . D 1 . .
H H5D1 1.229335 0.386211 0.323363 0.059000 Uiso calc U . R 1 . .
H H5D2 1.170469 0.412813 0.330265 0.059000 Uiso calc U . R 1 . .
C C5E 1.2437(5) 0.4570(4) 0.3367(3) 0.054(3) Uani d U . G 1 . .
C C5F 1.2161(4) 0.4924(4) 0.3539(4) 0.056(3) Uani d U . G 1 . .
H H5F 1.174107 0.491071 0.352924 0.067000 Uiso calc U . R 1 . .
C C5G 1.2501(5) 0.5296(4) 0.3725(4) 0.058(3) Uani d U . G 1 . .
H H5G 1.231216 0.553760 0.384234 0.070000 Uiso calc U . R 1 . .
C C5H 1.3116(5) 0.5315(4) 0.3739(4) 0.062(3) Uani d U . DG 1 . .
C C5I 1.3392(4) 0.4961(5) 0.3568(4) 0.059(3) Uani d U . G 1 . .
H H5I 1.381211 0.497388 0.357770 0.071000 Uiso calc U . R 1 . .
C C5J 1.3052(5) 0.4589(4) 0.3382(4) 0.060(3) Uani d U . G 1 . .
H H5J 1.324104 0.434699 0.326459 0.072000 Uiso calc U . R 1 . .
C C5K 1.3516(7) 0.5689(7) 0.3938(6) 0.075(3) Uani d U . D 1 . .
C C5L 1.3558(12) 0.6365(9) 0.4348(7) 0.097(5) Uani d U . D 1 . .
H H5L1 1.331758 0.665860 0.435653 0.117000 Uiso calc U . R 1 . .
H H5L2 1.390759 0.644716 0.423773 0.117000 Uiso calc U . R 1 . .
C C5M 1.3767(14) 0.6169(11) 0.4730(7) 0.115(8) Uani d U . D 1 . .
H H5M1 1.401400 0.640839 0.488516 0.173000 Uiso calc U . R 1 . .
H H5M2 1.341832 0.608961 0.483669 0.173000 Uiso calc U . R 1 . .
H H5M3 1.400604 0.587899 0.471835 0.173000 Uiso calc U . R 1 . .
C C5N 1.1000(9) 0.3876(7) 0.1893(5) 0.080(4) Uani d U . D 1 . .
H H5N1 1.082674 0.356913 0.195593 0.096000 Uiso calc U . R 1 A 1
H H5N2 1.124165 0.380702 0.170467 0.096000 Uiso calc U . R 1 A 1
C C6A 0.9335(7) 0.1531(5) 0.2203(4) 0.036(2) Uani d U . D 1 . .
C C6B 0.9157(8) 0.1098(5) 0.1689(4) 0.040(3) Uani d U . D 1 . .
H H6B 0.916235 0.099072 0.144588 0.047000 Uiso calc U . R 1 . .
C C6C 0.8886(7) 0.0884(5) 0.1932(4) 0.039(3) Uani d U . D 1 . .
H H6C 0.865727 0.059694 0.189354 0.047000 Uiso calc U . R 1 . .
C C6D 0.9816(7) 0.1826(5) 0.1697(4) 0.031(2) Uani d U . D 1 . .
H H6D1 1.024061 0.173671 0.179132 0.037000 Uiso calc U . R 1 . .
H H6D2 0.975908 0.215773 0.177811 0.037000 Uiso calc U . R 1 . .
C C6E 0.9679(5) 0.1807(4) 0.12698(18) 0.035(2) Uani d U . G 1 . .
C C6F 0.9238(4) 0.2103(4) 0.1070(2) 0.041(3) Uani d U . G 1 . .
H H6F 0.901708 0.231114 0.119596 0.049000 Uiso calc U . R 1 . .
C C6G 0.9121(4) 0.2095(4) 0.0685(2) 0.041(3) Uani d U . G 1 . .
H H6G 0.881930 0.229711 0.054839 0.050000 Uiso calc U . R 1 . .
C C6H 0.9444(5) 0.1791(4) 0.05005(18) 0.043(3) Uani d U . DG 1 . .
C C6I 0.9886(5) 0.1495(4) 0.0701(3) 0.043(3) Uani d U . G 1 . .
H H6I 1.010682 0.128708 0.057432 0.051000 Uiso calc U . R 1 . .
C C6J 1.0003(4) 0.1503(3) 0.1085(2) 0.041(3) Uani d U . G 1 . .
H H6J 1.030461 0.130110 0.122189 0.049000 Uiso calc U . R 1 . .
C C6K 0.9346(8) 0.1826(5) 0.0095(4) 0.048(3) Uani d U . D 1 . .
C C6L 0.9535(10) 0.1445(7) -0.0453(4) 0.060(4) Uani d U . D 1 . .
H H6L1 0.973031 0.172695 -0.054003 0.071000 Uiso calc U . R 1 . .
H H6L2 0.910206 0.145114 -0.056901 0.071000 Uiso calc U . R 1 . .
C C6M 0.9822(11) 0.0985(8) -0.0555(5) 0.074(6) Uani d U . D 1 . .
H H6M1 0.977695 0.096723 -0.082452 0.111000 Uiso calc U . R 1 . .
H H6M2 1.024982 0.098381 -0.043872 0.111000 Uiso calc U . R 1 . .
H H6M3 0.962435 0.070921 -0.046758 0.111000 Uiso calc U . R 1 . .
C C6N 0.8732(7) 0.1053(6) 0.2571(4) 0.040(3) Uani d U . D 1 . .
H H6N1 0.896220 0.122421 0.278936 0.048000 Uiso calc U . R 1 . .
H H6N2 0.876145 0.070537 0.262500 0.048000 Uiso calc U . R 1 . .
C C6O 0.8089(3) 0.1203(3) 0.2507(3) 0.039(2) Uani d U . G 1 . .
C C6P 0.7950(4) 0.1660(3) 0.2613(3) 0.041(3) Uani d U . G 1 . .
H H6P 0.826055 0.186794 0.273139 0.049000 Uiso calc U . R 1 . .
C C6Q 0.7355(4) 0.1811(3) 0.2547(3) 0.041(3) Uani d U . G 1 . .
H H6Q 0.725991 0.212360 0.261902 0.049000 Uiso calc U . R 1 . .
C C6R 0.6901(3) 0.1506(3) 0.2374(3) 0.043(3) Uani d U . DG 1 . .
C C6S 0.7040(4) 0.1050(3) 0.2268(3) 0.044(3) Uani d U . G 1 . .
H H6S 0.672951 0.084130 0.214999 0.053000 Uiso calc U . R 1 . .
C C6T 0.7635(4) 0.0898(3) 0.2335(3) 0.042(3) Uani d U . G 1 . .
H H6T 0.773016 0.058563 0.226235 0.050000 Uiso calc U . R 1 . .
C C6U 0.6287(6) 0.1687(4) 0.2341(5) 0.049(3) Uani d U . D 1 . .
C C6V 0.5247(7) 0.1491(8) 0.2190(6) 0.066(4) Uani d U . D 1 . .
H H6V1 0.497787 0.127254 0.202053 0.079000 Uiso calc U . R 1 . .
H H6V2 0.520109 0.181700 0.208233 0.079000 Uiso calc U . R 1 . .
C C6W 0.5078(10) 0.1492(8) 0.2564(6) 0.076(5) Uani d U . D 1 . .
H H6W1 0.466115 0.159782 0.253855 0.114000 Uiso calc U . R 1 . .
H H6W2 0.512117 0.116790 0.266817 0.114000 Uiso calc U . R 1 . .
H H6W3 0.534379 0.171088 0.272980 0.114000 Uiso calc U . R 1 . .
C C7A 1.0979(5) 0.1245(5) 0.3474(4) 0.038(3) Uani d U . D 1 . .
C C7B 1.1047(8) 0.0478(5) 0.3635(5) 0.050(3) Uani d U . D 1 . .
H H7B 1.093745 0.015571 0.367161 0.060000 Uiso calc U . R 1 . .
C C7C 1.1612(8) 0.0676(5) 0.3733(5) 0.043(3) Uani d U . D 1 . .
H H7C 1.197070 0.051867 0.385019 0.052000 Uiso calc U . R 1 . .
C C7D 1.0031(8) 0.0788(6) 0.3329(6) 0.051(3) Uani d U . D 1 . .
H H7D1 0.992048 0.097358 0.309649 0.062000 Uiso calc U . R 1 . .
H H7D2 0.980743 0.092420 0.350924 0.062000 Uiso calc U . R 1 . .
C C7E 0.9851(6) 0.0272(3) 0.3255(3) 0.052(3) Uani d U . G 1 . .
C C7F 0.9965(6) 0.0054(4) 0.2938(3) 0.054(3) Uani d U . G 1 . .
H H7F 1.013271 0.023524 0.276571 0.065000 Uiso calc U . R 1 . .
C C7G 0.9834(6) -0.0428(4) 0.2872(3) 0.057(3) Uani d U . G 1 . .
H H7G 0.991226 -0.057664 0.265559 0.069000 Uiso calc U . R 1 . .
C C7H 0.9589(6) -0.0692(3) 0.3124(3) 0.054(3) Uani d U . DG 1 . .
C C7I 0.9475(6) -0.0475(4) 0.3442(3) 0.055(3) Uani d U . G 1 . .
H H7I 0.930699 -0.065547 0.361368 0.066000 Uiso calc U . R 1 . .
C C7J 0.9606(6) 0.0008(4) 0.3507(3) 0.055(3) Uani d U . G 1 . .
H H7J 0.952744 0.015641 0.372381 0.066000 Uiso calc U . R 1 . .
C C7K 0.9424(9) -0.1207(6) 0.3056(5) 0.058(3) Uani d U . D 1 . .
C C7L 0.9555(11) -0.1898(6) 0.2704(6) 0.073(4) Uani d U . D 1 . .
H H7L1 0.912042 -0.197091 0.265794 0.087000 Uiso calc U . R 1 . .
H H7L2 0.976280 -0.208844 0.291844 0.087000 Uiso calc U . R 1 . .
C C7M 0.9808(12) -0.2006(9) 0.2366(7) 0.091(6) Uani d U . D 1 . .
H H7M1 0.975235 -0.234692 0.230424 0.136000 Uiso calc U . R 1 . .
H H7M2 0.959954 -0.181305 0.215740 0.136000 Uiso calc U . R 1 . .
H H7M3 1.023791 -0.192985 0.241627 0.136000 Uiso calc U . R 1 . .
C C7N 1.2031(7) 0.1495(6) 0.3682(5) 0.042(3) Uani d U . D 1 . .
H H7N1 1.186741 0.180761 0.358304 0.051000 Uiso calc U . R 1 . .
H H7N2 1.233111 0.139370 0.353637 0.051000 Uiso calc U . R 1 . .
C C7O 1.2345(5) 0.1560(4) 0.4078(2) 0.046(3) Uani d U . G 1 . .
C C7P 1.2055(4) 0.1815(4) 0.4314(3) 0.051(3) Uani d U . G 1 . .
H H7P 1.166632 0.194422 0.422283 0.061000 Uiso calc U . R 1 . .
C C7Q 1.2332(5) 0.1880(4) 0.4682(3) 0.057(3) Uani d U . G 1 . .
H H7Q 1.213399 0.205464 0.484330 0.068000 Uiso calc U . R 1 . .
C C7R 1.2901(6) 0.1691(5) 0.4816(2) 0.058(3) Uani d U . DG 1 . .
C C7S 1.3191(4) 0.1436(4) 0.4580(3) 0.055(3) Uani d U . G 1 . .
H H7S 1.357942 0.130653 0.467110 0.067000 Uiso calc U . R 1 . .
C C7T 1.2913(5) 0.1370(4) 0.4212(3) 0.050(3) Uani d U . G 1 . .
H H7T 1.311177 0.119610 0.405062 0.060000 Uiso calc U . R 1 . .
C C7U 1.3168(8) 0.1764(8) 0.5204(5) 0.070(3) Uani d U . D 1 . .
C C7V 1.4030(10) 0.1607(9) 0.5681(4) 0.080(5) Uani d U . D 1 . .
H H7V1 1.379486 0.143608 0.583876 0.096000 Uiso calc U . R 1 . .
H H7V2 1.407521 0.194595 0.576042 0.096000 Uiso calc U . R 1 . .
C C7W 1.4629(11) 0.1378(12) 0.5704(7) 0.118(8) Uani d U . D 1 . .
H H7W1 1.485325 0.138800 0.596069 0.177000 Uiso calc U . R 1 . .
H H7W2 1.457372 0.104390 0.562257 0.177000 Uiso calc U . R 1 . .
H H7W3 1.485232 0.155060 0.554472 0.177000 Uiso calc U . R 1 . .
C C8A 1.2273(7) 0.2714(5) 0.3621(3) 0.037(3) Uani d U . D 1 . .
C C8B 1.3144(7) 0.2700(6) 0.4059(4) 0.042(3) Uani d U . D 1 . .
H H8B 1.342185 0.275227 0.428574 0.050000 Uiso calc U . R 1 . .
C C8C 1.3249(6) 0.2465(6) 0.3758(5) 0.044(3) Uani d U . D 1 . .
H H8C 1.361500 0.231714 0.373281 0.053000 Uiso calc U . R 1 . .
C C8D 1.2232(7) 0.3105(6) 0.4220(4) 0.040(3) Uani d U . D 1 . .
H H8D1 1.212879 0.287475 0.440127 0.048000 Uiso calc U . R 1 . .
H H8D2 1.185201 0.323644 0.407527 0.048000 Uiso calc U . R 1 . .
C C8E 1.2585(5) 0.3502(3) 0.4424(3) 0.044(3) Uani d U . G 1 . .
C C8F 1.2717(6) 0.3892(4) 0.4222(2) 0.054(3) Uani d U . G 1 . .
H H8F 1.257057 0.390327 0.396155 0.065000 Uiso calc U . R 1 . .
C C8G 1.3064(6) 0.4266(4) 0.4399(3) 0.056(3) Uani d U . G 1 . .
H H8G 1.315469 0.453286 0.426040 0.068000 Uiso calc U . R 1 . .
C C8H 1.3279(6) 0.4250(4) 0.4780(3) 0.055(3) Uani d U . DG 1 . .
C C8I 1.3147(6) 0.3859(4) 0.4982(2) 0.050(3) Uani d U . G 1 . .
H H8I 1.329411 0.384777 0.524248 0.060000 Uiso calc U . R 1 . .
C C8J 1.2800(6) 0.3485(3) 0.4805(3) 0.048(3) Uani d U . G 1 . .
H H8J 1.271000 0.321818 0.494364 0.058000 Uiso calc U . R 1 . .
C C8K 1.3699(10) 0.4636(6) 0.4947(4) 0.063(3) Uani d U . D 1 . .
C C8L 1.4330(10) 0.4925(7) 0.5497(5) 0.074(4) Uani d U . D 1 . .
H H8L1 1.416073 0.524953 0.544097 0.088000 Uiso calc U . R 1 . .
H H8L2 1.471088 0.490228 0.540721 0.088000 Uiso calc U . R 1 . .
C C8M 1.4440(11) 0.4832(8) 0.5904(5) 0.075(6) Uani d U . D 1 . .
H H8M1 1.472382 0.506913 0.603405 0.113000 Uiso calc U . R 1 . .
H H8M2 1.405976 0.485574 0.598891 0.113000 Uiso calc U . R 1 . .
H H8M3 1.460735 0.451011 0.595531 0.113000 Uiso calc U . R 1 . .
C C8N 1.2650(8) 0.2280(6) 0.3124(4) 0.043(3) Uani d U . D 1 . .
H H8N1 1.221851 0.221855 0.302583 0.051000 Uiso calc U . R 1 . .
H H8N2 1.285958 0.196724 0.314535 0.051000 Uiso calc U . R 1 . .
C C8O 1.2889(5) 0.2585(3) 0.2850(3) 0.042(2) Uani d U . G 1 . .
C C8P 1.2678(5) 0.3051(4) 0.2788(3) 0.045(3) Uani d U . G 1 . .
H H8P 1.239879 0.317453 0.292419 0.054000 Uiso calc U . R 1 . .
C C8Q 1.2874(5) 0.3335(3) 0.2528(3) 0.048(3) Uani d U . G 1 . .
H H8Q 1.272965 0.365351 0.248531 0.058000 Uiso calc U . R 1 . .
C C8R 1.3282(6) 0.3154(4) 0.2329(3) 0.053(3) Uani d U . DG 1 . .
C C8S 1.3494(5) 0.2688(4) 0.2391(3) 0.053(3) Uani d U . G 1 . .
H H8S 1.377241 0.256387 0.225535 0.063000 Uiso calc U . R 1 . .
C C8T 1.3297(5) 0.2403(3) 0.2652(3) 0.049(3) Uani d U . G 1 . .
H H8T 1.344156 0.208487 0.269422 0.059000 Uiso calc U . R 1 . .
C C8U 1.3519(9) 0.3432(6) 0.2052(5) 0.067(3) Uani d U . D 1 . .
C C8V 1.3399(11) 0.4116(9) 0.1685(7) 0.092(5) Uani d U . D 1 . .
H H8V1 1.350398 0.389403 0.149819 0.110000 Uiso calc U . R 1 . .
H H8V2 1.375704 0.431033 0.178988 0.110000 Uiso calc U . R 1 . .
C C8W 1.2884(13) 0.4432(11) 0.1512(8) 0.120(8) Uani d U . D 1 . .
H H8W1 1.299742 0.462065 0.131309 0.181000 Uiso calc U . R 1 . .
H H8W2 1.253401 0.423379 0.141032 0.181000 Uiso calc U . R 1 . .
H H8W3 1.278569 0.464783 0.170042 0.181000 Uiso calc U . R 1 . .
C C9A 1.1419(8) 0.1934(5) 0.2329(5) 0.046(3) Uani d U . D 1 . .
C C9B 1.1884(8) 0.1314(6) 0.2132(5) 0.052(3) Uani d U . D 1 . .
H H9B 1.202309 0.099730 0.210623 0.062000 Uiso calc U . R 1 . .
C C9C 1.2036(8) 0.1703(7) 0.1963(5) 0.052(3) Uani d U . D 1 . .
H H9C 1.229876 0.171398 0.179322 0.063000 Uiso calc U . R 1 . .
C C9D 1.1231(9) 0.1128(6) 0.2585(5) 0.049(3) Uani d U . D 1 . .
H H9D1 1.152579 0.108156 0.282005 0.059000 Uiso calc U . R 1 . .
H H9D2 1.087181 0.128298 0.264666 0.059000 Uiso calc U . R 1 . .
C C9E 1.1055(5) 0.0657(3) 0.2425(3) 0.048(3) Uani d U . G 1 . .
C C9F 1.0558(5) 0.0628(3) 0.2136(3) 0.051(3) Uani d U . G 1 . .
H H9F 1.033737 0.090825 0.204981 0.061000 Uiso calc U . R 1 . .
C C9G 1.0384(5) 0.0188(4) 0.1973(3) 0.054(3) Uani d U . G 1 . .
H H9G 1.004458 0.016761 0.177502 0.064000 Uiso calc U . R 1 . .
C C9H 1.0708(6) -0.0223(3) 0.2099(3) 0.058(3) Uani d U . DG 1 . .
C C9I 1.1205(5) -0.0193(3) 0.2388(3) 0.055(3) Uani d U . G 1 . .
H H9I 1.142559 -0.047407 0.247410 0.066000 Uiso calc U . R 1 . .
C C9J 1.1379(5) 0.0246(4) 0.2551(3) 0.053(3) Uani d U . G 1 . .
H H9J 1.171838 0.026657 0.274889 0.064000 Uiso calc U . R 1 . .
C C9K 1.0513(9) -0.0667(6) 0.1871(5) 0.064(3) Uani d U . D 1 . .
C C9L 1.0726(11) -0.1493(7) 0.1795(6) 0.083(5) Uani d U . D 1 . .
H H9L1 1.028772 -0.151216 0.169648 0.099000 Uiso calc U . R 1 . .
H H9L2 1.084533 -0.177592 0.195401 0.099000 Uiso calc U . R 1 . .
C C9M 1.1053(13) -0.1503(9) 0.1473(7) 0.098(6) Uani d U . D 1 . .
H H9M1 1.095229 -0.179845 0.133154 0.147000 Uiso calc U . R 1 . .
H H9M2 1.093006 -0.122617 0.131234 0.147000 Uiso calc U . R 1 . .
H H9M3 1.148752 -0.148986 0.156979 0.147000 Uiso calc U . R 1 . .
C C9N 1.1804(9) 0.2574(7) 0.1964(5) 0.055(3) Uani d U . D 1 . .
H H9N1 1.222841 0.267467 0.204110 0.066000 Uiso calc U . R 1 . .
H H9N2 1.155601 0.278870 0.208538 0.066000 Uiso calc U . R 1 . .
C C9O 1.1606(6) 0.2618(6) 0.1540(3) 0.062(3) Uani d U . G 1 . .
C C9P 1.0999(5) 0.2592(6) 0.1377(3) 0.063(3) Uani d U . G 1 . .
H H9P 1.070685 0.257708 0.152760 0.076000 Uiso calc U . R 1 . .
C C9Q 1.0819(5) 0.2589(6) 0.0994(4) 0.076(4) Uani d U . G 1 . .
H H9Q 1.040466 0.257138 0.088229 0.091000 Uiso calc U . R 1 . .
C C9R 1.1247(6) 0.2612(7) 0.0773(3) 0.085(4) Uani d U . DG 1 . .
C C9S 1.1853(6) 0.2638(7) 0.0936(3) 0.080(4) Uani d U . G 1 . .
H H9S 1.214526 0.265301 0.078528 0.096000 Uiso calc U . R 1 . .
C C9T 1.2033(4) 0.2641(6) 0.1319(3) 0.072(4) Uani d U . G 1 . .
H H9T 1.244746 0.265871 0.143059 0.086000 Uiso calc U . R 1 . .
C C9U 1.1029(8) 0.2571(12) 0.0366(5) 0.099(4) Uani d U . D 1 . .
C C9V 1.1344(11) 0.2473(13) -0.0222(5) 0.106(5) Uani d U . D 1 . .
H H9V1 1.113564 0.276682 -0.033010 0.127000 Uiso calc U . R 1 . .
H H9V2 1.106128 0.220155 -0.028513 0.127000 Uiso calc U . R 1 . .
C C9W 1.1884(12) 0.2388(13) -0.0390(7) 0.114(7) Uani d U . D 1 . .
H H9W1 1.175568 0.235643 -0.065931 0.171000 Uiso calc U . R 1 . .
H H9W2 1.216120 0.265903 -0.033311 0.171000 Uiso calc U . R 1 . .
H H9W3 1.208683 0.209367 -0.028814 0.171000 Uiso calc U . R 1 . .
C C5O 1.0505(12) 0.4197(12) 0.1728(7) 0.098(4) Uani d U P DG 0.5 B 1
C C5P 1.0057(12) 0.4301(12) 0.1922(7) 0.100(4) Uani d U P DG 0.5 B 1
H H5P 1.007298 0.416796 0.216095 0.120000 Uiso calc U P R 0.5 B 1
C C5Q 0.9584(12) 0.4601(13) 0.1767(9) 0.106(5) Uani d U P G 0.5 B 1
H H5Q 0.927833 0.467290 0.189929 0.127000 Uiso calc U P R 0.5 B 1
C C5R 0.9560(13) 0.4796(13) 0.1418(9) 0.111(4) Uani d U P DG 0.5 B 1
C C5S 1.0008(14) 0.4692(13) 0.1224(7) 0.109(4) Uani d U P G 0.5 B 1
H H5S 0.999195 0.482498 0.098509 0.131000 Uiso calc U P R 0.5 B 1
C C5T 1.0480(13) 0.4392(13) 0.1379(7) 0.105(4) Uani d U P DG 0.5 B 1
H H5T 1.078660 0.432004 0.124674 0.126000 Uiso calc U P R 0.5 B 1
C C5U 0.8991(16) 0.5025(17) 0.1220(8) 0.117(5) Uani d U P D 0.5 B 1
C C5V 0.8152(19) 0.5503(19) 0.1353(11) 0.116(6) Uani d U P D 0.5 B 1
H H5V1 0.782483 0.531222 0.120131 0.139000 Uiso calc U P R 0.5 B 1
H H5V2 0.825658 0.576702 0.119836 0.139000 Uiso calc U P R 0.5 B 1
C C5W 0.795(2) 0.5701(17) 0.1689(12) 0.102(9) Uani d U P D 0.5 B 1
H H5W1 0.760199 0.590636 0.160987 0.153000 Uiso calc U P R 0.5 B 1
H H5W2 0.785159 0.543680 0.183891 0.153000 Uiso calc U P R 0.5 B 1
H H5W3 0.828158 0.588973 0.183597 0.153000 Uiso calc U P R 0.5 B 1
O O5C 0.8904(16) 0.5187(15) 0.0912(8) 0.121(7) Uani d U P D 0.5 B 1
O O5D 0.8667(14) 0.5206(14) 0.1481(9) 0.118(5) Uani d U P D 0.5 B 1
C C5OB 1.0700(12) 0.4252(11) 0.1663(7) 0.098(4) Uani d U P DG 0.5 B 2
C C5PB 1.0879(13) 0.4370(12) 0.1336(7) 0.103(4) Uani d U P DG 0.5 B 2
H H5PB 1.123385 0.423411 0.128152 0.123000 Uiso calc U P R 0.5 B 2
C C5QB 1.0538(15) 0.4688(11) 0.1088(6) 0.108(5) Uani d U P G 0.5 B 2
H H5QB 1.066054 0.476860 0.086481 0.130000 Uiso calc U P R 0.5 B 2
C C5RB 1.0019(13) 0.4887(9) 0.1168(8) 0.111(4) Uani d U P DG 0.5 B 2
C C5SB 0.9840(13) 0.4769(11) 0.1495(9) 0.109(4) Uani d U P G 0.5 B 2
H H5SB 0.948527 0.490461 0.154958 0.131000 Uiso calc U P R 0.5 B 2
C C5TB 1.0181(13) 0.4451(12) 0.1743(8) 0.105(4) Uani d U P DG 0.5 B 2
H H5TB 1.005858 0.437012 0.196630 0.126000 Uiso calc U P R 0.5 B 2
C C5UB 0.9765(16) 0.5202(14) 0.0853(9) 0.118(5) Uani d U P D 0.5 B 2
C C5VB 0.906(3) 0.531(2) 0.1265(13) 0.120(5) Uani d U P D 0.5 B 2
H H5V3 0.944164 0.518511 0.141310 0.144000 Uiso calc U P R 0.5 B 2
H H5V4 0.881093 0.502347 0.119165 0.144000 Uiso calc U P R 0.5 B 2
C C5WB 0.877(3) 0.552(2) 0.1567(15) 0.125(7) Uani d U P D 0.5 B 2
H H5W4 0.875104 0.527048 0.175285 0.188000 Uiso calc U P R 0.5 B 2
H H5W5 0.900490 0.578965 0.168373 0.188000 Uiso calc U P R 0.5 B 2
H H5W6 0.836018 0.562442 0.145736 0.188000 Uiso calc U P R 0.5 B 2
O O5CB 1.0019(18) 0.5337(16) 0.0616(10) 0.139(9) Uani d U P D 0.5 B 2
O O5DB 0.9240(15) 0.5427(14) 0.0922(10) 0.122(5) Uani d U P D 0.5 B 2
C C41 0.9033(6) 0.8511(7) 0.4070(7) 0.083(5) Uani d U . D 1 . .
H H41A 0.908300 0.882667 0.419464 0.099000 Uiso calc U . R 1 . .
H H41B 0.895383 0.856599 0.379952 0.099000 Uiso calc U . R 1 . .
C C51 0.3885(11) 0.6263(8) 0.6160(6) 0.099(6) Uani d U . D 1 . .
H H51A 0.363769 0.635099 0.634146 0.118000 Uiso calc U . R 1 . .
H H51B 0.416375 0.600508 0.626933 0.118000 Uiso calc U . R 1 . .
C C61 0.1440(12) 0.9238(12) 0.4481(9) 0.068(7) Uani d U P D 0.5 . .
H H61A 0.165054 0.892851 0.447400 0.082000 Uiso calc U P R 0.5 . .
H H61B 0.128481 0.924896 0.471257 0.082000 Uiso calc U P R 0.5 . .
C C71 0.5404(19) 0.7989(7) 0.5404(8) 0.067(7) Uani d U P D 0.5 . .
H H71A 0.518896 0.782603 0.517753 0.080000 Uiso calc U P R 0.5 . .
H H71B 0.584033 0.796454 0.541095 0.080000 Uiso calc U P R 0.5 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Au3 . 2.7343(8) ?
Au1 Au4 . 2.7379(8) ?
Au1 Au2 . 2.7461(9) ?
Au1 Au11 . 2.7537(8) ?
Au1 Au10 . 2.7561(8) ?
Au1 Au12 . 2.7572(8) ?
Au1 Au9 . 2.7613(8) ?
Au1 Au13 . 2.7658(8) ?
Au1 Au7 . 2.7716(8) ?
Au1 Au8 . 2.7718(8) ?
Au1 Au5 . 2.7786(8) ?
Au1 Au6 . 2.7860(8) ?
Au2 Cl1 . 2.366(4) ?
Au2 Au11 . 2.8430(9) ?
Au2 Au10 . 2.8649(8) ?
Au2 Au7 . 2.8979(8) ?
Au2 Au5 . 2.9243(8) ?
Au2 Au8 . 2.9466(9) ?
Au3 Cl2 . 2.336(4) ?
Au3 Au6 . 2.8425(8) ?
Au3 Au8 . 2.8462(8) ?
Au3 Au5 . 2.8632(9) ?
Au3 Au12 . 2.9081(8) ?
Au3 Au9 . 2.9268(9) ?
Au4 Cl3 . 2.355(4) ?
Au4 Au9 . 2.8397(8) ?
Au4 Au6 . 2.8609(8) ?
Au4 Au10 . 2.9213(8) ?
Au4 Au13 . 2.9245(9) ?
Au4 Au7 . 2.9326(9) ?
Au5 C1A . 2.029(17) ?
Au5 Au7 . 2.8667(8) ?
Au5 Au8 . 2.8803(8) ?
Au5 Au6 . 2.9081(9) ?
Au6 C2A . 2.049(15) ?
Au6 Au7 . 2.9136(8) ?
Au6 Au9 . 2.9401(9) ?
Au7 C3A . 2.026(17) ?
Au7 Au10 . 2.8728(8) ?
Au8 C4A . 2.037(16) ?
Au8 Au12 . 2.9124(9) ?
Au8 Au11 . 2.9194(8) ?
Au9 C5A . 2.032(16) ?
Au9 Au12 . 2.8747(8) ?
Au9 Au13 . 2.9306(8) ?
Au10 C6A . 2.064(15) ?
Au10 Au13 . 2.8987(9) ?
Au10 Au11 . 2.9928(8) ?
Au11 C7A . 2.065(15) ?
Au11 Au12 . 2.9277(8) ?
Au11 Au13 . 2.9289(8) ?
Au12 C8A . 2.029(16) ?
Au12 Au13 . 2.9609(8) ?
Au13 C9A . 2.063(17) ?
Cl40 C41 . 1.772(15) ?
Cl42 C41 . 1.757(14) ?
Cl50 C51 . 1.763(15) ?
Cl52 C51 . 1.769(15) ?
Cl60 C61 . 1.749(17) ?
Cl62 C61 . 1.760(17) ?
Cl70 C71 . 1.757(17) ?
Cl72 C71 . 1.761(17) ?
P20 F26 . 1.557(14) ?
P20 F22 . 1.579(11) ?
P20 F23 . 1.584(10) ?
P20 F24 . 1.587(11) ?
P20 F25 . 1.590(10) ?
P20 F21 . 1.595(9) ?
P30 F35 . 1.583(10) ?
P30 F33 . 1.582(11) ?
P30 F36 . 1.586(14) ?
P30 F31 . 1.595(10) ?
P30 F34 . 1.596(13) ?
P30 F32 . 1.600(13) ?
O1A C1K . 1.214(14) ?
O1B C1K . 1.400(14) ?
O1B C1L . 1.436(14) ?
O1C C1U . 1.203(13) ?
O1D C1U . 1.392(13) ?
O1D C1V . 1.438(13) ?
O2A C2K . 1.201(14) ?
O2B C2K . 1.410(14) ?
O2B C2L . 1.441(14) ?
O2C C2U . 1.202(13) ?
O2D C2U . 1.404(14) ?
O2D C2V . 1.437(14) ?
O3A C3K . 1.211(14) ?
O3B C3K . 1.396(14) ?
O3B C3L . 1.438(14) ?
O3C C3U . 1.200(12) ?
O3D C3U . 1.377(12) ?
O3D C3V . 1.434(13) ?
O4A C4K . 1.200(13) ?
O4B C4K . 1.394(13) ?
O4B C4L . 1.455(13) ?
O4C C4U . 1.205(12) ?
O4D C4U . 1.391(12) ?
O4D C4V . 1.448(13) ?
O5A C5K . 1.200(13) ?
O5B C5K . 1.412(14) ?
O5B C5L . 1.445(14) ?
O6A C6K . 1.192(12) ?
O6B C6K . 1.380(13) ?
O6B C6L . 1.443(13) ?
O6C C6U . 1.196(12) ?
O6D C6U . 1.384(13) ?
O6D C6V . 1.437(13) ?
O7A C7K . 1.191(13) ?
O7B C7K . 1.384(13) ?
O7B C7L . 1.439(13) ?
O7C C7U . 1.192(13) ?
O7D C7U . 1.382(14) ?
O7D C7V . 1.444(13) ?
O8A C8K . 1.201(13) ?
O8B C8K . 1.386(13) ?
O8B C8L . 1.437(13) ?
O8C C8U . 1.195(13) ?
O8D C8U . 1.388(14) ?
O8D C8V . 1.435(14) ?
O9A C9K . 1.199(13) ?
O9B C9K . 1.393(13) ?
O9B C9L . 1.453(14) ?
O9C C9U . 1.203(14) ?
O9D C9U . 1.400(14) ?
O9D C9V . 1.437(14) ?
N1A C1A . 1.352(17) ?
N1A C1B . 1.38(2) ?
N1A C1D . 1.51(2) ?
N1B C1A . 1.350(16) ?
N1B C1C . 1.42(2) ?
N1B C1N . 1.47(2) ?
N2A C2A . 1.345(16) ?
N2A C2B . 1.38(2) ?
N2A C2D . 1.47(2) ?
N2B C2A . 1.350(16) ?
N2B C2C . 1.38(2) ?
N2B C2N . 1.50(2) ?
N3A C3A . 1.346(16) ?
N3A C3B . 1.39(2) ?
N3A C3D . 1.46(2) ?
N3B C3A . 1.356(16) ?
N3B C3C . 1.37(2) ?
N3B C3N . 1.46(2) ?
N4A C4A . 1.353(16) ?
N4A C4B . 1.379(19) ?
N4A C4D . 1.476(19) ?
N4B C4A . 1.340(15) ?
N4B C4C . 1.397(19) ?
N4B C4N . 1.470(19) ?
N5A C5A . 1.337(16) ?
N5A C5B . 1.38(2) ?
N5A C5D . 1.48(2) ?
N5B C5A . 1.324(16) ?
N5B C5C . 1.40(2) ?
N5B C5N . 1.46(2) ?
N6A C6A . 1.339(15) ?
N6A C6B . 1.370(18) ?
N6A C6D . 1.469(18) ?
N6B C6A . 1.331(15) ?
N6B C6C . 1.369(19) ?
N6B C6N . 1.470(19) ?
N7A C7A . 1.335(16) ?
N7A C7B . 1.36(2) ?
N7A C7D . 1.46(2) ?
N7B C7A . 1.335(15) ?
N7B C7C . 1.382(19) ?
N7B C7N . 1.435(19) ?
N8A C8A . 1.367(15) ?
N8A C8B . 1.404(19) ?
N8A C8D . 1.45(2) ?
N8B C8A . 1.366(16) ?
N8B C8C . 1.402(19) ?
N8B C8N . 1.441(19) ?
N9A C9A . 1.354(16) ?
N9A C9B . 1.37(2) ?
N9A C9D . 1.47(2) ?
N9B C9A . 1.354(17) ?
N9B C9C . 1.39(2) ?
N9B C9N . 1.44(2) ?
C1B C1C . 1.34(3) ?
C1D C1E . 1.499(19) ?
C1E C1F . 1.390000 ?
C1E C1J . 1.390000 ?
C1F C1G . 1.390000 ?
C1G C1H . 1.390000 ?
C1H C1I . 1.390000 ?
C1H C1K . 1.477(18) ?
C1I C1J . 1.390000 ?
C1L C1M . 1.51(2) ?
C1N C1O . 1.490(17) ?
C1O C1P . 1.390000 ?
C1O C1T . 1.390000 ?
C1P C1Q . 1.390000 ?
C1Q C1R . 1.390000 ?
C1R C1S . 1.390000 ?
C1R C1U . 1.480(15) ?
C1S C1T . 1.390000 ?
C1V C1W . 1.47(2) ?
C2B C2C . 1.31(3) ?
C2D C2E . 1.47(2) ?
C2E C2F . 1.390000 ?
C2E C2J . 1.390000 ?
C2F C2G . 1.390000 ?
C2G C2H . 1.390000 ?
C2H C2I . 1.390000 ?
C2H C2K . 1.460(19) ?
C2I C2J . 1.390000 ?
C2L C2M . 1.50(3) ?
C2N C2O . 1.457(19) ?
C2O C2P . 1.390000 ?
C2O C2T . 1.390000 ?
C2P C2Q . 1.390000 ?
C2Q C2R . 1.390000 ?
C2R C2S . 1.390000 ?
C2R C2U . 1.484(17) ?
C2S C2T . 1.390000 ?
C2V C2W . 1.50(2) ?
C3B C3C . 1.33(3) ?
C3D C3E . 1.48(2) ?
C3E C3F . 1.390000 ?
C3E C3J . 1.390000 ?
C3F C3G . 1.390000 ?
C3G C3H . 1.390000 ?
C3H C3I . 1.390000 ?
C3H C3K . 1.51(2) ?
C3I C3J . 1.390000 ?
C3L C3M . 1.55(3) ?
C3N C3O . 1.509(17) ?
C3O C3P . 1.390000 ?
C3O C3T . 1.390000 ?
C3P C3Q . 1.390000 ?
C3Q C3R . 1.390000 ?
C3R C3S . 1.390000 ?
C3R C3U . 1.456(14) ?
C3S C3T . 1.390000 ?
C3V C3W . 1.523(19) ?
C4B C4C . 1.35(2) ?
C4D C4E . 1.464(18) ?
C4E C4F . 1.390000 ?
C4E C4J . 1.390000 ?
C4F C4G . 1.390000 ?
C4G C4H . 1.390000 ?
C4H C4I . 1.390000 ?
C4H C4K . 1.500(17) ?
C4I C4J . 1.390000 ?
C4L C4M . 1.48(2) ?
C4N C4O . 1.486(13) ?
C4O C4P . 1.390000 ?
C4O C4T . 1.390000 ?
C4P C4Q . 1.390000 ?
C4Q C4R . 1.390000 ?
C4R C4S . 1.390000 ?
C4R C4U . 1.474(13) ?
C4S C4T . 1.390000 ?
C4V C4W . 1.504(17) ?
C5B C5C . 1.35(2) ?
C5D C5E . 1.507(18) ?
C5E C5F . 1.390000 ?
C5E C5J . 1.390000 ?
C5F C5G . 1.390000 ?
C5G C5H . 1.390000 ?
C5H C5I . 1.390000 ?
C5H C5K . 1.479(17) ?
C5I C5J . 1.390000 ?
C5L C5M . 1.50(2) ?
C5N C5OB . 1.433(14) ?
C5N C5O . 1.471(14) ?
C6B C6C . 1.33(2) ?
C6D C6E . 1.544(15) ?
C6E C6F . 1.390000 ?
C6E C6J . 1.390000 ?
C6F C6G . 1.390000 ?
C6G C6H . 1.390000 ?
C6H C6I . 1.390000 ?
C6H C6K . 1.469(15) ?
C6I C6J . 1.390000 ?
C6L C6M . 1.52(2) ?
C6N C6O . 1.493(18) ?
C6O C6P . 1.390000 ?
C6O C6T . 1.390000 ?
C6P C6Q . 1.390000 ?
C6Q C6R . 1.390000 ?
C6R C6S . 1.390000 ?
C6R C6U . 1.465(15) ?
C6S C6T . 1.390000 ?
C6V C6W . 1.51(2) ?
C7B C7C . 1.38(2) ?
C7D C7E . 1.509(18) ?
C7E C7F . 1.390000 ?
C7E C7J . 1.390000 ?
C7F C7G . 1.390000 ?
C7G C7H . 1.390000 ?
C7H C7I . 1.390000 ?
C7H C7K . 1.493(16) ?
C7I C7J . 1.390000 ?
C7L C7M . 1.51(2) ?
C7N C7O . 1.503(18) ?
C7O C7P . 1.390000 ?
C7O C7T . 1.390000 ?
C7P C7Q . 1.390000 ?
C7Q C7R . 1.390000 ?
C7R C7S . 1.390000 ?
C7R C7U . 1.454(17) ?
C7S C7T . 1.390000 ?
C7V C7W . 1.49(2) ?
C8B C8C . 1.35(2) ?
C8D C8E . 1.480(17) ?
C8E C8F . 1.390000 ?
C8E C8J . 1.390000 ?
C8F C8G . 1.390000 ?
C8G C8H . 1.390000 ?
C8H C8I . 1.390000 ?
C8H C8K . 1.490(16) ?
C8I C8J . 1.390000 ?
C8L C8M . 1.49(2) ?
C8N C8O . 1.505(18) ?
C8O C8P . 1.390000 ?
C8O C8T . 1.390000 ?
C8P C8Q . 1.390000 ?
C8Q C8R . 1.390000 ?
C8R C8S . 1.390000 ?
C8R C8U . 1.471(17) ?
C8S C8T . 1.390000 ?
C8V C8W . 1.50(2) ?
C9B C9C . 1.33(3) ?
C9D C9E . 1.463(19) ?
C9E C9F . 1.390000 ?
C9E C9J . 1.390000 ?
C9F C9G . 1.390000 ?
C9G C9H . 1.390000 ?
C9H C9I . 1.390000 ?
C9H C9K . 1.513(17) ?
C9I C9J . 1.390000 ?
C9L C9M . 1.52(2) ?
C9N C9O . 1.54(2) ?
C9O C9P . 1.390000 ?
C9O C9T . 1.390000 ?
C9P C9Q . 1.390000 ?
C9Q C9R . 1.390000 ?
C9R C9S . 1.390000 ?
C9R C9U . 1.488(19) ?
C9S C9T . 1.390000 ?
C9V C9W . 1.50(2) ?
C5O C5P . 1.390000 ?
C5O C5T . 1.390000 ?
C5P C5Q . 1.390000 ?
C5Q C5R . 1.390000 ?
C5R C5S . 1.390000 ?
C5R C5U . 1.494(17) ?
C5S C5T . 1.390000 ?
C5U O5C . 1.202(15) ?
C5U O5D . 1.420(15) ?
C5V O5D . 1.434(15) ?
C5V C5W . 1.508(19) ?
C5OB C5PB . 1.390000 ?
C5OB C5TB . 1.390000 ?
C5PB C5QB . 1.390000 ?
C5QB C5RB . 1.390000 ?
C5RB C5SB . 1.390000 ?
C5RB C5UB . 1.477(17) ?
C5SB C5TB . 1.390000 ?
C5UB O5CB . 1.203(17) ?
C5UB O5DB . 1.417(17) ?
C5VB O5DB . 1.442(19) ?
C5VB C5WB . 1.522(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au3 Au1 Au4 . . 114.54(3) ?
Au3 Au1 Au2 . . 116.63(3) ?
Au4 Au1 Au2 . . 117.44(3) ?
Au3 Au1 Au11 . . 116.75(3) ?
Au4 Au1 Au11 . . 119.41(3) ?
Au2 Au1 Au11 . . 62.25(2) ?
Au3 Au1 Au10 . . 177.01(3) ?
Au4 Au1 Au10 . . 64.24(2) ?
Au2 Au1 Au10 . . 62.76(2) ?
Au11 Au1 Au10 . . 65.80(2) ?
Au3 Au1 Au12 . . 63.95(2) ?
Au4 Au1 Au12 . . 116.39(3) ?
Au2 Au1 Au12 . . 116.92(3) ?
Au11 Au1 Au12 . . 64.18(2) ?
Au10 Au1 Au12 . . 119.02(3) ?
Au3 Au1 Au9 . . 64.35(2) ?
Au4 Au1 Au9 . . 62.18(2) ?
Au2 Au1 Au9 . . 178.85(3) ?
Au11 Au1 Au9 . . 116.87(3) ?
Au10 Au1 Au9 . . 116.30(3) ?
Au12 Au1 Au9 . . 62.79(2) ?
Au3 Au1 Au13 . . 118.92(3) ?
Au4 Au1 Au13 . . 64.19(2) ?
Au2 Au1 Au13 . . 114.81(3) ?
Au11 Au1 Au13 . . 64.10(2) ?
Au10 Au1 Au13 . . 63.33(2) ?
Au12 Au1 Au13 . . 64.84(2) ?
Au9 Au1 Au13 . . 64.04(2) ?
Au3 Au1 Au7 . . 114.40(3) ?
Au4 Au1 Au7 . . 64.32(2) ?
Au2 Au1 Au7 . . 63.36(2) ?
Au11 Au1 Au7 . . 116.96(3) ?
Au10 Au1 Au7 . . 62.62(2) ?
Au12 Au1 Au7 . . 178.33(3) ?
Au9 Au1 Au7 . . 116.96(3) ?
Au13 Au1 Au7 . . 116.66(3) ?
Au3 Au1 Au8 . . 62.25(2) ?
Au4 Au1 Au8 . . 176.65(3) ?
Au2 Au1 Au8 . . 64.55(2) ?
Au11 Au1 Au8 . . 63.79(2) ?
Au10 Au1 Au8 . . 118.91(3) ?
Au12 Au1 Au8 . . 63.57(2) ?
Au9 Au1 Au8 . . 115.89(3) ?
Au13 Au1 Au8 . . 117.86(3) ?
Au7 Au1 Au8 . . 115.63(3) ?
Au3 Au1 Au5 . . 62.57(2) ?
Au4 Au1 Au5 . . 115.50(3) ?
Au2 Au1 Au5 . . 63.91(2) ?
Au11 Au1 Au5 . . 115.35(3) ?
Au10 Au1 Au5 . . 115.18(3) ?
Au12 Au1 Au5 . . 116.32(3) ?
Au9 Au1 Au5 . . 117.24(3) ?
Au13 Au1 Au5 . . 178.50(3) ?
Au7 Au1 Au5 . . 62.20(2) ?
Au8 Au1 Au5 . . 62.52(2) ?
Au3 Au1 Au6 . . 61.97(2) ?
Au4 Au1 Au6 . . 62.38(2) ?
Au2 Au1 Au6 . . 116.90(3) ?
Au11 Au1 Au6 . . 178.18(3) ?
Au10 Au1 Au6 . . 115.44(3) ?
Au12 Au1 Au6 . . 115.58(3) ?
Au9 Au1 Au6 . . 64.01(2) ?
Au13 Au1 Au6 . . 117.56(3) ?
Au7 Au1 Au6 . . 63.23(2) ?
Au8 Au1 Au6 . . 114.43(3) ?
Au5 Au1 Au6 . . 63.01(2) ?
Cl1 Au2 Au1 . . 171.90(12) ?
Cl1 Au2 Au11 . . 114.12(11) ?
Au1 Au2 Au11 . . 59.00(2) ?
Cl1 Au2 Au10 . . 123.47(11) ?
Au1 Au2 Au10 . . 58.79(2) ?
Au11 Au2 Au10 . . 63.24(2) ?
Cl1 Au2 Au7 . . 129.36(12) ?
Au1 Au2 Au7 . . 58.75(2) ?
Au11 Au2 Au7 . . 110.26(3) ?
Au10 Au2 Au7 . . 59.80(2) ?
Cl1 Au2 Au5 . . 123.81(11) ?
Au1 Au2 Au5 . . 58.58(2) ?
Au11 Au2 Au5 . . 108.30(3) ?
Au10 Au2 Au5 . . 107.63(3) ?
Au7 Au2 Au5 . . 58.99(2) ?
Cl1 Au2 Au8 . . 115.45(11) ?
Au1 Au2 Au8 . . 58.15(2) ?
Au11 Au2 Au8 . . 60.53(2) ?
Au10 Au2 Au8 . . 110.00(3) ?
Au7 Au2 Au8 . . 106.78(2) ?
Au5 Au2 Au8 . . 58.76(2) ?
Cl2 Au3 Au1 . . 176.98(12) ?
Cl2 Au3 Au6 . . 120.56(12) ?
Au1 Au3 Au6 . . 59.91(2) ?
Cl2 Au3 Au8 . . 121.77(11) ?
Au1 Au3 Au8 . . 59.52(2) ?
Au6 Au3 Au8 . . 110.44(3) ?
Cl2 Au3 Au5 . . 123.52(12) ?
Au1 Au3 Au5 . . 59.47(2) ?
Au6 Au3 Au5 . . 61.28(2) ?
Au8 Au3 Au5 . . 60.59(2) ?
Cl2 Au3 Au12 . . 119.39(13) ?
Au1 Au3 Au12 . . 58.41(2) ?
Au6 Au3 Au12 . . 109.28(2) ?
Au8 Au3 Au12 . . 60.80(2) ?
Au5 Au3 Au12 . . 109.14(2) ?
Cl2 Au3 Au9 . . 119.02(11) ?
Au1 Au3 Au9 . . 58.27(2) ?
Au6 Au3 Au9 . . 61.25(2) ?
Au8 Au3 Au9 . . 108.64(2) ?
Au5 Au3 Au9 . . 109.54(2) ?
Au12 Au3 Au9 . . 59.03(2) ?
Cl3 Au4 Au1 . . 177.72(11) ?
Cl3 Au4 Au9 . . 121.90(11) ?
Au1 Au4 Au9 . . 59.32(2) ?
Cl3 Au4 Au6 . . 118.87(10) ?
Au1 Au4 Au6 . . 59.63(2) ?
Au9 Au4 Au6 . . 62.09(2) ?
Cl3 Au4 Au10 . . 121.91(10) ?
Au1 Au4 Au10 . . 58.18(2) ?
Au9 Au4 Au10 . . 108.88(2) ?
Au6 Au4 Au10 . . 108.26(3) ?
Cl3 Au4 Au13 . . 123.82(11) ?
Au1 Au4 Au13 . . 58.37(2) ?
Au9 Au4 Au13 . . 61.10(2) ?
Au6 Au4 Au13 . . 110.30(2) ?
Au10 Au4 Au13 . . 59.45(2) ?
Cl3 Au4 Au7 . . 119.49(11) ?
Au1 Au4 Au7 . . 58.40(2) ?
Au9 Au4 Au7 . . 109.58(3) ?
Au6 Au4 Au7 . . 60.37(2) ?
Au10 Au4 Au7 . . 58.78(2) ?
Au13 Au4 Au7 . . 107.15(2) ?
C1A Au5 Au1 . . 173.1(4) ?
C1A Au5 Au3 . . 127.4(5) ?
Au1 Au5 Au3 . . 57.96(2) ?
C1A Au5 Au7 . . 119.1(5) ?
Au1 Au5 Au7 . . 58.78(2) ?
Au3 Au5 Au7 . . 107.75(3) ?
C1A Au5 Au8 . . 119.0(4) ?
Au1 Au5 Au8 . . 58.62(2) ?
Au3 Au5 Au8 . . 59.41(2) ?
Au7 Au5 Au8 . . 109.44(2) ?
C1A Au5 Au6 . . 127.0(3) ?
Au1 Au5 Au6 . . 58.62(2) ?
Au3 Au5 Au6 . . 59.01(2) ?
Au7 Au5 Au6 . . 60.60(2) ?
Au8 Au5 Au6 . . 107.65(3) ?
C1A Au5 Au2 . . 115.6(4) ?
Au1 Au5 Au2 . . 57.50(2) ?
Au3 Au5 Au2 . . 107.37(3) ?
Au7 Au5 Au2 . . 60.05(2) ?
Au8 Au5 Au2 . . 61.01(2) ?
Au6 Au5 Au2 . . 107.86(2) ?
C2A Au6 Au1 . . 176.9(4) ?
C2A Au6 Au3 . . 118.8(4) ?
Au1 Au6 Au3 . . 58.12(2) ?
C2A Au6 Au4 . . 124.5(5) ?
Au1 Au6 Au4 . . 57.99(2) ?
Au3 Au6 Au4 . . 107.64(3) ?
C2A Au6 Au5 . . 120.6(5) ?
Au1 Au6 Au5 . . 58.37(2) ?
Au3 Au6 Au5 . . 59.71(2) ?
Au4 Au6 Au5 . . 107.94(2) ?
C2A Au6 Au7 . . 124.3(3) ?
Au1 Au6 Au7 . . 58.14(2) ?
Au3 Au6 Au7 . . 107.03(2) ?
Au4 Au6 Au7 . . 61.03(2) ?
Au5 Au6 Au7 . . 59.00(2) ?
C2A Au6 Au9 . . 121.5(4) ?
Au1 Au6 Au9 . . 57.59(2) ?
Au3 Au6 Au9 . . 60.79(2) ?
Au4 Au6 Au9 . . 58.60(2) ?
Au5 Au6 Au9 . . 107.94(3) ?
Au7 Au6 Au9 . . 107.37(2) ?
C3A Au7 Au1 . . 173.5(4) ?
C3A Au7 Au5 . . 123.2(3) ?
Au1 Au7 Au5 . . 59.02(2) ?
C3A Au7 Au10 . . 122.9(4) ?
Au1 Au7 Au10 . . 58.42(2) ?
Au5 Au7 Au10 . . 109.00(3) ?
C3A Au7 Au2 . . 128.6(4) ?
Au1 Au7 Au2 . . 57.89(2) ?
Au5 Au7 Au2 . . 60.96(2) ?
Au10 Au7 Au2 . . 59.53(2) ?
C3A Au7 Au6 . . 116.3(5) ?
Au1 Au7 Au6 . . 58.62(2) ?
Au5 Au7 Au6 . . 60.40(2) ?
Au10 Au7 Au6 . . 108.14(3) ?
Au2 Au7 Au6 . . 108.43(2) ?
C3A Au7 Au4 . . 117.1(3) ?
Au1 Au7 Au4 . . 57.29(2) ?
Au5 Au7 Au4 . . 107.12(3) ?
Au10 Au7 Au4 . . 60.41(2) ?
Au2 Au7 Au4 . . 107.00(3) ?
Au6 Au7 Au4 . . 58.60(2) ?
C4A Au8 Au1 . . 178.9(4) ?
C4A Au8 Au3 . . 122.5(3) ?
Au1 Au8 Au3 . . 58.23(2) ?
C4A Au8 Au5 . . 120.6(5) ?
Au1 Au8 Au5 . . 58.86(2) ?
Au3 Au8 Au5 . . 60.00(2) ?
C4A Au8 Au12 . . 123.0(5) ?
Au1 Au8 Au12 . . 57.97(2) ?
Au3 Au8 Au12 . . 60.65(2) ?
Au5 Au8 Au12 . . 108.55(3) ?
C4A Au8 Au11 . . 122.0(3) ?
Au1 Au8 Au11 . . 57.80(2) ?
Au3 Au8 Au11 . . 108.28(3) ?
Au5 Au8 Au11 . . 107.43(2) ?
Au12 Au8 Au11 . . 60.27(2) ?
C4A Au8 Au2 . . 121.6(4) ?
Au1 Au8 Au2 . . 57.30(2) ?
Au3 Au8 Au2 . . 107.22(2) ?
Au5 Au8 Au2 . . 60.23(2) ?
Au12 Au8 Au2 . . 106.36(2) ?
Au11 Au8 Au2 . . 57.98(2) ?
C5A Au9 Au1 . . 171.7(5) ?
C5A Au9 Au4 . . 122.6(3) ?
Au1 Au9 Au4 . . 58.51(2) ?
C5A Au9 Au12 . . 124.4(4) ?
Au1 Au9 Au12 . . 58.53(2) ?
Au4 Au9 Au12 . . 109.61(3) ?
C5A Au9 Au3 . . 116.2(4) ?
Au1 Au9 Au3 . . 57.38(2) ?
Au4 Au9 Au3 . . 105.93(3) ?
Au12 Au9 Au3 . . 60.16(2) ?
C5A Au9 Au13 . . 130.1(5) ?
Au1 Au9 Au13 . . 58.05(2) ?
Au4 Au9 Au13 . . 60.88(2) ?
Au12 Au9 Au13 . . 61.32(2) ?
Au3 Au9 Au13 . . 107.95(2) ?
C5A Au9 Au6 . . 114.3(5) ?
Au1 Au9 Au6 . . 58.40(2) ?
Au4 Au9 Au6 . . 59.31(2) ?
Au12 Au9 Au6 . . 107.52(3) ?
Au3 Au9 Au6 . . 57.96(2) ?
Au13 Au9 Au6 . . 107.95(3) ?
C6A Au10 Au1 . . 173.3(3) ?
C6A Au10 Au2 . . 127.3(3) ?
Au1 Au10 Au2 . . 58.45(2) ?
C6A Au10 Au7 . . 119.5(4) ?
Au1 Au10 Au7 . . 58.95(2) ?
Au2 Au10 Au7 . . 60.67(2) ?
C6A Au10 Au13 . . 118.7(4) ?
Au1 Au10 Au13 . . 58.50(2) ?
Au2 Au10 Au13 . . 107.36(2) ?
Au7 Au10 Au13 . . 109.49(2) ?
C6A Au10 Au4 . . 115.8(3) ?
Au1 Au10 Au4 . . 57.58(2) ?
Au2 Au10 Au4 . . 108.19(2) ?
Au7 Au10 Au4 . . 60.81(2) ?
Au13 Au10 Au4 . . 60.33(2) ?
C6A Au10 Au11 . . 127.9(4) ?
Au1 Au10 Au11 . . 57.061(19) ?
Au2 Au10 Au11 . . 58.02(2) ?
Au7 Au10 Au11 . . 106.82(2) ?
Au13 Au10 Au11 . . 59.60(2) ?
Au4 Au10 Au11 . . 106.60(2) ?
C7A Au11 Au1 . . 178.4(4) ?
C7A Au11 Au2 . . 121.5(3) ?
Au1 Au11 Au2 . . 58.74(2) ?
C7A Au11 Au8 . . 120.1(4) ?
Au1 Au11 Au8 . . 58.41(2) ?
Au2 Au11 Au8 . . 61.49(2) ?
C7A Au11 Au12 . . 120.9(3) ?
Au1 Au11 Au12 . . 57.97(2) ?
Au2 Au11 Au12 . . 108.73(2) ?
Au8 Au11 Au12 . . 59.75(2) ?
C7A Au11 Au13 . . 122.6(4) ?
Au1 Au11 Au13 . . 58.15(2) ?
Au2 Au11 Au13 . . 107.12(2) ?
Au8 Au11 Au13 . . 108.40(2) ?
Au12 Au11 Au13 . . 60.74(2) ?
C7A Au11 Au10 . . 124.4(3) ?
Au1 Au11 Au10 . . 57.140(19) ?
Au2 Au11 Au10 . . 58.74(2) ?
Au8 Au11 Au10 . . 107.27(2) ?
Au12 Au11 Au10 . . 106.73(2) ?
Au13 Au11 Au10 . . 58.60(2) ?
C8A Au12 Au1 . . 177.4(4) ?
C8A Au12 Au9 . . 123.9(5) ?
Au1 Au12 Au9 . . 58.68(2) ?
C8A Au12 Au3 . . 122.7(3) ?
Au1 Au12 Au3 . . 57.64(2) ?
Au9 Au12 Au3 . . 60.81(2) ?
C8A Au12 Au8 . . 119.3(4) ?
Au1 Au12 Au8 . . 58.46(2) ?
Au9 Au12 Au8 . . 108.26(3) ?
Au3 Au12 Au8 . . 58.55(2) ?
C8A Au12 Au11 . . 120.2(4) ?
Au1 Au12 Au11 . . 57.85(2) ?
Au9 Au12 Au11 . . 108.15(2) ?
Au3 Au12 Au11 . . 106.40(3) ?
Au8 Au12 Au11 . . 59.98(2) ?
C8A Au12 Au13 . . 123.3(3) ?
Au1 Au12 Au13 . . 57.72(2) ?
Au9 Au12 Au13 . . 60.27(2) ?
Au3 Au12 Au13 . . 107.64(2) ?
Au8 Au12 Au13 . . 107.72(3) ?
Au11 Au12 Au13 . . 59.65(2) ?
C9A Au13 Au1 . . 171.8(3) ?
C9A Au13 Au10 . . 115.6(4) ?
Au1 Au13 Au10 . . 58.17(2) ?
C9A Au13 Au4 . . 125.7(5) ?
Au1 Au13 Au4 . . 57.44(2) ?
Au10 Au13 Au4 . . 60.22(2) ?
C9A Au13 Au11 . . 115.2(3) ?
Au1 Au13 Au11 . . 57.75(2) ?
Au10 Au13 Au11 . . 61.80(2) ?
Au4 Au13 Au11 . . 108.21(3) ?
C9A Au13 Au9 . . 130.3(3) ?
Au1 Au13 Au9 . . 57.91(2) ?
Au10 Au13 Au9 . . 107.03(3) ?
Au4 Au13 Au9 . . 58.03(2) ?
Au11 Au13 Au9 . . 106.63(2) ?
C9A Au13 Au12 . . 124.2(5) ?
Au1 Au13 Au12 . . 57.44(2) ?
Au10 Au13 Au12 . . 108.35(3) ?
Au4 Au13 Au12 . . 105.02(2) ?
Au11 Au13 Au12 . . 59.61(2) ?
Au9 Au13 Au12 . . 58.408(19) ?
F26 P20 F22 . . 90.7(7) ?
F26 P20 F23 . . 179.8(9) ?
F22 P20 F23 . . 89.1(6) ?
F26 P20 F24 . . 90.4(7) ?
F22 P20 F24 . . 90.3(6) ?
F23 P20 F24 . . 89.7(6) ?
F26 P20 F25 . . 92.0(7) ?
F22 P20 F25 . . 177.0(7) ?
F23 P20 F25 . . 88.2(7) ?
F24 P20 F25 . . 91.0(5) ?
F26 P20 F21 . . 91.3(6) ?
F22 P20 F21 . . 90.2(5) ?
F23 P20 F21 . . 88.6(6) ?
F24 P20 F21 . . 178.2(7) ?
F25 P20 F21 . . 88.5(6) ?
F35 P30 F33 . . 90.7(8) ?
F35 P30 F36 . . 90.9(6) ?
F33 P30 F36 . . 178.3(8) ?
F35 P30 F31 . . 177.2(8) ?
F33 P30 F31 . . 87.9(8) ?
F36 P30 F31 . . 90.4(6) ?
F35 P30 F34 . . 91.3(7) ?
F33 P30 F34 . . 89.5(6) ?
F36 P30 F34 . . 90.8(8) ?
F31 P30 F34 . . 91.2(7) ?
F35 P30 F32 . . 89.0(7) ?
F33 P30 F32 . . 89.1(6) ?
F36 P30 F32 . . 90.5(8) ?
F31 P30 F32 . . 88.4(6) ?
F34 P30 F32 . . 178.6(8) ?
C1K O1B C1L . . 114.9(17) ?
C1U O1D C1V . . 117.5(14) ?
C2K O2B C2L . . 115.8(19) ?
C2U O2D C2V . . 115.9(17) ?
C3K O3B C3L . . 120.(2) ?
C3U O3D C3V . . 118.3(12) ?
C4K O4B C4L . . 113.2(15) ?
C4U O4D C4V . . 116.7(12) ?
C5K O5B C5L . . 115.0(17) ?
C6K O6B C6L . . 116.5(12) ?
C6U O6D C6V . . 115.1(13) ?
C7K O7B C7L . . 115.0(14) ?
C7U O7D C7V . . 115.6(15) ?
C8K O8B C8L . . 114.7(14) ?
C8U O8D C8V . . 111.0(16) ?
C9K O9B C9L . . 113.8(15) ?
C9U O9D C9V . . 118.0(17) ?
C1A N1A C1B . . 112.0(14) ?
C1A N1A C1D . . 121.6(13) ?
C1B N1A C1D . . 126.1(14) ?
C1A N1B C1C . . 110.6(13) ?
C1A N1B C1N . . 124.4(13) ?
C1C N1B C1N . . 124.4(13) ?
C2A N2A C2B . . 110.4(14) ?
C2A N2A C2D . . 126.3(13) ?
C2B N2A C2D . . 123.0(13) ?
C2A N2B C2C . . 109.8(13) ?
C2A N2B C2N . . 123.0(13) ?
C2C N2B C2N . . 127.0(14) ?
C3A N3A C3B . . 111.1(13) ?
C3A N3A C3D . . 124.8(14) ?
C3B N3A C3D . . 124.0(14) ?
C3A N3B C3C . . 111.6(14) ?
C3A N3B C3N . . 123.4(13) ?
C3C N3B C3N . . 124.4(13) ?
C4A N4A C4B . . 111.3(13) ?
C4A N4A C4D . . 123.9(13) ?
C4B N4A C4D . . 124.3(13) ?
C4A N4B C4C . . 112.1(13) ?
C4A N4B C4N . . 125.7(13) ?
C4C N4B C4N . . 121.9(12) ?
C5A N5A C5B . . 111.3(13) ?
C5A N5A C5D . . 124.9(13) ?
C5B N5A C5D . . 123.5(13) ?
C5A N5B C5C . . 110.7(14) ?
C5A N5B C5N . . 127.7(15) ?
C5C N5B C5N . . 121.4(14) ?
C6A N6A C6B . . 109.6(12) ?
C6A N6A C6D . . 124.7(11) ?
C6B N6A C6D . . 125.4(12) ?
C6A N6B C6C . . 110.0(13) ?
C6A N6B C6N . . 126.6(13) ?
C6C N6B C6N . . 123.2(12) ?
C7A N7A C7B . . 110.9(14) ?
C7A N7A C7D . . 123.8(13) ?
C7B N7A C7D . . 125.3(13) ?
C7A N7B C7C . . 109.9(13) ?
C7A N7B C7N . . 125.2(13) ?
C7C N7B C7N . . 124.9(13) ?
C8A N8A C8B . . 111.3(13) ?
C8A N8A C8D . . 123.5(13) ?
C8B N8A C8D . . 125.1(13) ?
C8A N8B C8C . . 111.1(13) ?
C8A N8B C8N . . 125.1(13) ?
C8C N8B C8N . . 123.8(13) ?
C9A N9A C9B . . 109.8(14) ?
C9A N9A C9D . . 125.8(14) ?
C9B N9A C9D . . 124.3(14) ?
C9A N9B C9C . . 109.0(14) ?
C9A N9B C9N . . 127.3(15) ?
C9C N9B C9N . . 123.6(15) ?
N1B C1A N1A . . 104.4(14) ?
N1B C1A Au5 . . 129.3(10) ?
N1A C1A Au5 . . 126.3(10) ?
C1C C1B N1A . . 106.6(12) ?
C1B C1C N1B . . 106.2(11) ?
C1E C1D N1A . . 113.3(14) ?
C1F C1E C1J . . 120.000000 ?
C1F C1E C1D . . 119.5(12) ?
C1J C1E C1D . . 120.5(12) ?
C1G C1F C1E . . 120.000000 ?
C1F C1G C1H . . 120.000000 ?
C1I C1H C1G . . 120.000000 ?
C1I C1H C1K . . 125.1(11) ?
C1G C1H C1K . . 114.9(11) ?
C1H C1I C1J . . 120.000000 ?
C1I C1J C1E . . 120.000000 ?
O1A C1K O1B . . 123.0(19) ?
O1A C1K C1H . . 127.8(18) ?
O1B C1K C1H . . 109.0(14) ?
O1B C1L C1M . . 105.9(17) ?
N1B C1N C1O . . 115.1(13) ?
C1P C1O C1T . . 120.000000 ?
C1P C1O C1N . . 117.9(9) ?
C1T C1O C1N . . 122.0(9) ?
C1O C1P C1Q . . 120.000000 ?
C1P C1Q C1R . . 120.000000 ?
C1S C1R C1Q . . 120.000000 ?
C1S C1R C1U . . 117.7(9) ?
C1Q C1R C1U . . 122.1(9) ?
C1T C1S C1R . . 120.000000 ?
C1S C1T C1O . . 120.000000 ?
O1C C1U O1D . . 120.9(15) ?
O1C C1U C1R . . 127.0(14) ?
O1D C1U C1R . . 112.0(11) ?
O1D C1V C1W . . 108.9(14) ?
N2A C2A N2B . . 104.8(13) ?
N2A C2A Au6 . . 126.1(9) ?
N2B C2A Au6 . . 128.8(10) ?
C2C C2B N2A . . 107.2(12) ?
C2B C2C N2B . . 107.8(12) ?
C2E C2D N2A . . 112.5(16) ?
C2F C2E C2J . . 120.000000 ?
C2F C2E C2D . . 119.8(11) ?
C2J C2E C2D . . 120.1(11) ?
C2E C2F C2G . . 120.000000 ?
C2F C2G C2H . . 120.000000 ?
C2G C2H C2I . . 120.000000 ?
C2G C2H C2K . . 114.6(12) ?
C2I C2H C2K . . 125.3(12) ?
C2J C2I C2H . . 120.000000 ?
C2I C2J C2E . . 120.000000 ?
O2A C2K O2B . . 122.(2) ?
O2A C2K C2H . . 128.(2) ?
O2B C2K C2H . . 108.9(15) ?
O2B C2L C2M . . 103.6(19) ?
C2O C2N N2B . . 111.8(15) ?
C2P C2O C2T . . 120.000000 ?
C2P C2O C2N . . 119.4(11) ?
C2T C2O C2N . . 120.2(11) ?
C2O C2P C2Q . . 120.000000 ?
C2P C2Q C2R . . 120.000000 ?
C2S C2R C2Q . . 120.000000 ?
C2S C2R C2U . . 118.0(10) ?
C2Q C2R C2U . . 121.8(10) ?
C2R C2S C2T . . 120.000000 ?
C2S C2T C2O . . 120.000000 ?
O2C C2U O2D . . 122.9(17) ?
O2C C2U C2R . . 125.9(16) ?
O2D C2U C2R . . 111.2(13) ?
O2D C2V C2W . . 103.8(18) ?
N3A C3A N3B . . 103.7(14) ?
N3A C3A Au7 . . 129.3(10) ?
N3B C3A Au7 . . 126.8(10) ?
C3C C3B N3A . . 106.7(12) ?
C3B C3C N3B . . 106.8(11) ?
N3A C3D C3E . . 113.3(14) ?
C3F C3E C3J . . 120.000000 ?
C3F C3E C3D . . 120.5(11) ?
C3J C3E C3D . . 119.5(11) ?
C3E C3F C3G . . 120.000000 ?
C3F C3G C3H . . 120.000000 ?
C3I C3H C3G . . 120.000000 ?
C3I C3H C3K . . 117.3(13) ?
C3G C3H C3K . . 122.3(13) ?
C3H C3I C3J . . 120.000000 ?
C3I C3J C3E . . 120.000000 ?
O3A C3K O3B . . 125.(2) ?
O3A C3K C3H . . 125.(2) ?
O3B C3K C3H . . 109.5(16) ?
O3B C3L C3M . . 107.5(19) ?
N3B C3N C3O . . 114.0(13) ?
C3P C3O C3T . . 120.000000 ?
C3P C3O C3N . . 119.9(9) ?
C3T C3O C3N . . 120.1(9) ?
C3Q C3P C3O . . 120.000000 ?
C3R C3Q C3P . . 120.000000 ?
C3Q C3R C3S . . 120.000000 ?
C3Q C3R C3U . . 116.4(8) ?
C3S C3R C3U . . 123.6(8) ?
C3T C3S C3R . . 120.000000 ?
C3S C3T C3O . . 120.000000 ?
O3C C3U O3D . . 123.1(13) ?
O3C C3U C3R . . 126.3(12) ?
O3D C3U C3R . . 110.6(10) ?
O3D C3V C3W . . 108.3(13) ?
N4B C4A N4A . . 104.3(13) ?
N4B C4A Au8 . . 129.0(10) ?
N4A C4A Au8 . . 126.5(9) ?
C4C C4B N4A . . 107.1(11) ?
C4B C4C N4B . . 105.2(11) ?
C4E C4D N4A . . 114.5(14) ?
C4F C4E C4J . . 120.000000 ?
C4F C4E C4D . . 115.5(11) ?
C4J C4E C4D . . 124.3(11) ?
C4E C4F C4G . . 120.000000 ?
C4F C4G C4H . . 120.000000 ?
C4I C4H C4G . . 120.000000 ?
C4I C4H C4K . . 124.6(10) ?
C4G C4H C4K . . 115.2(10) ?
C4H C4I C4J . . 120.000000 ?
C4I C4J C4E . . 120.000000 ?
O4A C4K O4B . . 121.7(17) ?
O4A C4K C4H . . 127.9(16) ?
O4B C4K C4H . . 110.4(13) ?
O4B C4L C4M . . 107.3(16) ?
N4B C4N C4O . . 113.5(13) ?
C4P C4O C4T . . 120.000000 ?
C4P C4O C4N . . 117.6(8) ?
C4T C4O C4N . . 122.4(8) ?
C4Q C4P C4O . . 120.000000 ?
C4P C4Q C4R . . 120.000000 ?
C4S C4R C4Q . . 120.000000 ?
C4S C4R C4U . . 123.1(8) ?
C4Q C4R C4U . . 116.9(8) ?
C4R C4S C4T . . 120.000000 ?
C4S C4T C4O . . 120.000000 ?
O4C C4U O4D . . 121.3(12) ?
O4C C4U C4R . . 126.6(12) ?
O4D C4U C4R . . 112.1(10) ?
O4D C4V C4W . . 108.3(14) ?
N5B C5A N5A . . 105.7(14) ?
N5B C5A Au9 . . 126.8(10) ?
N5A C5A Au9 . . 126.9(10) ?
C5C C5B N5A . . 106.1(11) ?
C5B C5C N5B . . 106.1(11) ?
N5A C5D C5E . . 115.5(13) ?
C5F C5E C5J . . 120.000000 ?
C5F C5E C5D . . 118.1(11) ?
C5J C5E C5D . . 121.9(11) ?
C5G C5F C5E . . 120.000000 ?
C5F C5G C5H . . 120.000000 ?
C5I C5H C5G . . 120.000000 ?
C5I C5H C5K . . 116.0(10) ?
C5G C5H C5K . . 124.0(10) ?
C5H C5I C5J . . 120.000000 ?
C5I C5J C5E . . 120.000000 ?
O5A C5K O5B . . 122.0(16) ?
O5A C5K C5H . . 126.6(16) ?
O5B C5K C5H . . 110.9(13) ?
O5B C5L C5M . . 108.(2) ?
C5OB C5N N5B . . 113.(2) ?
N5B C5N C5O . . 116.(2) ?
N6B C6A N6A . . 106.2(13) ?
N6B C6A Au10 . . 128.2(9) ?
N6A C6A Au10 . . 125.5(9) ?
C6C C6B N6A . . 107.2(11) ?
C6B C6C N6B . . 107.1(11) ?
N6A C6D C6E . . 112.1(11) ?
C6F C6E C6J . . 120.000000 ?
C6F C6E C6D . . 119.7(8) ?
C6J C6E C6D . . 120.3(8) ?
C6G C6F C6E . . 120.000000 ?
C6F C6G C6H . . 120.000000 ?
C6I C6H C6G . . 120.000000 ?
C6I C6H C6K . . 121.6(8) ?
C6G C6H C6K . . 118.1(8) ?
C6H C6I C6J . . 120.000000 ?
C6I C6J C6E . . 120.000000 ?
O6A C6K O6B . . 122.1(13) ?
O6A C6K C6H . . 125.9(13) ?
O6B C6K C6H . . 111.7(10) ?
O6B C6L C6M . . 107.1(13) ?
N6B C6N C6O . . 111.9(13) ?
C6P C6O C6T . . 120.000000 ?
C6P C6O C6N . . 119.1(9) ?
C6T C6O C6N . . 120.9(9) ?
C6Q C6P C6O . . 120.000000 ?
C6R C6Q C6P . . 120.000000 ?
C6Q C6R C6S . . 120.000000 ?
C6Q C6R C6U . . 115.7(8) ?
C6S C6R C6U . . 124.1(8) ?
C6T C6S C6R . . 120.000000 ?
C6S C6T C6O . . 120.000000 ?
O6C C6U O6D . . 120.1(14) ?
O6C C6U C6R . . 127.4(13) ?
O6D C6U C6R . . 112.4(11) ?
O6D C6V C6W . . 109.1(15) ?
N7B C7A N7A . . 106.8(14) ?
N7B C7A Au11 . . 126.0(9) ?
N7A C7A Au11 . . 127.1(10) ?
N7A C7B C7C . . 106.2(11) ?
C7B C7C N7B . . 106.2(11) ?
N7A C7D C7E . . 111.6(14) ?
C7F C7E C7J . . 120.000000 ?
C7F C7E C7D . . 118.7(11) ?
C7J C7E C7D . . 121.2(11) ?
C7G C7F C7E . . 120.000000 ?
C7F C7G C7H . . 120.000000 ?
C7I C7H C7G . . 120.000000 ?
C7I C7H C7K . . 118.6(9) ?
C7G C7H C7K . . 121.3(9) ?
C7H C7I C7J . . 120.000000 ?
C7I C7J C7E . . 120.000000 ?
O7A C7K O7B . . 123.8(15) ?
O7A C7K C7H . . 124.4(14) ?
O7B C7K C7H . . 111.7(12) ?
O7B C7L C7M . . 104.9(16) ?
N7B C7N C7O . . 114.5(14) ?
C7P C7O C7T . . 120.000000 ?
C7P C7O C7N . . 118.6(9) ?
C7T C7O C7N . . 121.4(9) ?
C7O C7P C7Q . . 120.000000 ?
C7P C7Q C7R . . 120.000000 ?
C7Q C7R C7S . . 120.000000 ?
C7Q C7R C7U . . 117.8(10) ?
C7S C7R C7U . . 122.2(10) ?
C7T C7S C7R . . 120.000000 ?
C7S C7T C7O . . 120.000000 ?
O7C C7U O7D . . 121.5(17) ?
O7C C7U C7R . . 126.9(16) ?
O7D C7U C7R . . 111.6(13) ?
O7D C7V C7W . . 104.9(16) ?
N8B C8A N8A . . 104.3(13) ?
N8B C8A Au12 . . 125.8(9) ?
N8A C8A Au12 . . 129.5(9) ?
C8C C8B N8A . . 106.3(11) ?
C8B C8C N8B . . 106.9(11) ?
N8A C8D C8E . . 113.8(13) ?
C8F C8E C8J . . 120.000000 ?
C8F C8E C8D . . 117.8(9) ?
C8J C8E C8D . . 122.1(9) ?
C8G C8F C8E . . 120.000000 ?
C8H C8G C8F . . 120.000000 ?
C8G C8H C8I . . 120.000000 ?
C8G C8H C8K . . 117.2(9) ?
C8I C8H C8K . . 122.5(9) ?
C8H C8I C8J . . 120.000000 ?
C8I C8J C8E . . 120.000000 ?
O8A C8K O8B . . 124.3(16) ?
O8A C8K C8H . . 123.5(14) ?
O8B C8K C8H . . 112.2(12) ?
O8B C8L C8M . . 106.8(15) ?
N8B C8N C8O . . 115.0(13) ?
C8P C8O C8T . . 120.000000 ?
C8P C8O C8N . . 118.7(9) ?
C8T C8O C8N . . 121.3(9) ?
C8Q C8P C8O . . 120.000000 ?
C8P C8Q C8R . . 120.000000 ?
C8S C8R C8Q . . 120.000000 ?
C8S C8R C8U . . 116.5(10) ?
C8Q C8R C8U . . 123.5(10) ?
C8R C8S C8T . . 120.000000 ?
C8S C8T C8O . . 120.000000 ?
O8C C8U O8D . . 124.3(17) ?
O8C C8U C8R . . 125.4(16) ?
O8D C8U C8R . . 110.3(13) ?
O8D C8V C8W . . 105.8(17) ?
N9B C9A N9A . . 106.1(15) ?
N9B C9A Au13 . . 126.5(10) ?
N9A C9A Au13 . . 127.4(10) ?
C9C C9B N9A . . 107.6(12) ?
C9B C9C N9B . . 107.4(12) ?
C9E C9D N9A . . 115.1(14) ?
C9F C9E C9J . . 120.000000 ?
C9F C9E C9D . . 118.4(10) ?
C9J C9E C9D . . 121.6(10) ?
C9E C9F C9G . . 120.000000 ?
C9F C9G C9H . . 120.000000 ?
C9G C9H C9I . . 120.000000 ?
C9G C9H C9K . . 114.6(9) ?
C9I C9H C9K . . 125.1(9) ?
C9H C9I C9J . . 120.000000 ?
C9I C9J C9E . . 120.000000 ?
O9A C9K O9B . . 120.3(16) ?
O9A C9K C9H . . 128.6(15) ?
O9B C9K C9H . . 110.9(12) ?
O9B C9L C9M . . 112.1(18) ?
N9B C9N C9O . . 110.7(15) ?
C9P C9O C9T . . 120.000000 ?
C9P C9O C9N . . 119.6(11) ?
C9T C9O C9N . . 120.2(11) ?
C9O C9P C9Q . . 120.000000 ?
C9R C9Q C9P . . 120.000000 ?
C9S C9R C9Q . . 120.000000 ?
C9S C9R C9U . . 122.4(12) ?
C9Q C9R C9U . . 117.4(12) ?
C9T C9S C9R . . 120.000000 ?
C9S C9T C9O . . 120.000000 ?
O9C C9U O9D . . 119.(2) ?
O9C C9U C9R . . 127.4(19) ?
O9D C9U C9R . . 112.8(15) ?
O9D C9V C9W . . 112.6(18) ?
C5P C5O C5T . . 120.000000 ?
C5P C5O C5N . . 119.7(8) ?
C5T C5O C5N . . 120.3(8) ?
C5O C5P C5Q . . 120.000000 ?
C5P C5Q C5R . . 120.000000 ?
C5S C5R C5Q . . 120.000000 ?
C5S C5R C5U . . 119.5(17) ?
C5Q C5R C5U . . 119.1(19) ?
C5T C5S C5R . . 120.000000 ?
C5S C5T C5O . . 120.000000 ?
O5C C5U O5D . . 120.(2) ?
O5C C5U C5R . . 125.(2) ?
O5D C5U C5R . . 109.8(17) ?
O5D C5V C5W . . 107.(2) ?
C5U O5D C5V . . 118.9(19) ?
C5PB C5OB C5TB . . 120.000000 ?
C5PB C5OB C5N . . 120.1(8) ?
C5TB C5OB C5N . . 119.3(8) ?
C5QB C5PB C5OB . . 120.000000 ?
C5PB C5QB C5RB . . 120.000000 ?
C5SB C5RB C5QB . . 120.000000 ?
C5SB C5RB C5UB . . 133.4(19) ?
C5QB C5RB C5UB . . 106.6(19) ?
C5RB C5SB C5TB . . 120.000000 ?
C5SB C5TB C5OB . . 120.000000 ?
O5CB C5UB O5DB . . 122.(2) ?
O5CB C5UB C5RB . . 126.(2) ?
O5DB C5UB C5RB . . 109.4(15) ?
O5DB C5VB C5WB . . 143.(5) ?
C5UB O5DB C5VB . . 117.(2) ?
Cl42 C41 Cl40 . . 110.9(11) ?
Cl50 C51 Cl52 . . 111.4(12) ?
Cl60 C61 Cl62 . . 111.1(14) ?
Cl70 C71 Cl72 . . 111.3(15) ?




