# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_pdn2002
_database_code_depnum_ccdc_archive 'CCDC 2106665'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H60 Au2 B F7 N8 O5 S'
_chemical_formula_weight         1386.83

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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           1
_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'

_cell_length_a                   9.2214(3)
_cell_length_b                   11.7385(4)
_cell_length_c                   13.0330(4)
_cell_angle_alpha                72.325(3)
_cell_angle_beta                 75.768(3)
_cell_angle_gamma                86.988(3)
_cell_volume                     1302.54(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10008
_cell_measurement_theta_min      4.4120
_cell_measurement_theta_max      28.4320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.154
_exptl_absorpt_coefficient_mu    5.742
_shelx_estimated_absorpt_T_min   0.353
_shelx_estimated_absorpt_T_max   0.472
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22188
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         29.671
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12209
_reflns_number_gt                10912
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.776
_reflns_Friedel_fraction_full    0.988

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0206P)²] 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 4733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12209
_refine_ls_number_parameters     691
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_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 0.5808(9) 0.5571(9) 0.2855(6) 0.037(2) Uani 1 1 d . . . . .
H1 H 0.562483 0.479998 0.285440 0.044 Uiso 1 1 calc R U . . .
C2 C 0.6660(10) 0.5741(10) 0.3543(7) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.706633 0.509079 0.398643 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6896(10) 0.6880(10) 0.3561(7) 0.043(2) Uani 1 1 d . . . . .
H3 H 0.744735 0.700292 0.402872 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6313(10) 0.7848(9) 0.2880(7) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.644476 0.862053 0.289884 0.048 Uiso 1 1 calc R U . . .
C5 C 0.5528(9) 0.7635(8) 0.2172(6) 0.0302(17) Uani 1 1 d . . . . .
C6 C 0.4975(9) 0.8623(7) 0.1369(6) 0.0284(17) Uani 1 1 d . . . . .
C7 C 0.4320(10) 0.9611(9) 0.1624(7) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.416396 0.967086 0.233818 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3892(10) 1.0524(8) 0.0790(7) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.341484 1.118923 0.095093 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4176(9) 1.0439(8) -0.0266(7) 0.0363(19) Uani 1 1 d . . . . .
H9 H 0.395406 1.106163 -0.084182 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4806(12) 0.9396(10) -0.0453(9) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.4253(9) 0.9508(7) -0.2215(6) 0.0278(16) Uani 1 1 d . . . . .
C12 C 0.6638(10) 0.8643(10) -0.1843(7) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.730358 0.865548 -0.136380 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6374(15) 0.7393(11) -0.1841(11) 0.077(5) Uani 1 1 d . . . . .
H13A H 0.548648 0.703439 -0.127525 0.092 Uiso 1 1 calc R U . . .
H13B H 0.722366 0.689989 -0.170237 0.092 Uiso 1 1 calc R U . . .
C14 C 0.6164(14) 0.7525(10) -0.3004(12) 0.067(4) Uani 1 1 d . . . . .
H14A H 0.693827 0.711265 -0.339646 0.081 Uiso 1 1 calc R U . . .
H14B H 0.519435 0.720418 -0.295952 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6277(9) 0.8877(8) -0.3589(7) 0.0363(19) Uani 1 1 d . . . . .
C16 C 0.7340(9) 0.9327(8) -0.3051(7) 0.0364(19) Uani 1 1 d . . . . .
C17 C 0.8964(12) 0.8908(11) -0.3364(9) 0.052(3) Uani 1 1 d . . . . .
H17A H 0.952485 0.906229 -0.288723 0.078 Uiso 1 1 calc R U . . .
H17B H 0.942138 0.933600 -0.412130 0.078 Uiso 1 1 calc R U . . .
H17C H 0.895326 0.806638 -0.327624 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7368(13) 1.0687(11) -0.3304(10) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.637317 1.095228 -0.306815 0.100 Uiso 1 1 calc R U . . .
H18B H 0.773628 1.105419 -0.408756 0.100 Uiso 1 1 calc R U . . .
H18C H 0.801088 1.090979 -0.291477 0.100 Uiso 1 1 calc R U . . .
C19 C 0.6775(13) 0.9213(14) -0.4859(9) 0.074(4) Uani 1 1 d . . . . .
H19A H 0.605225 0.890708 -0.513353 0.111 Uiso 1 1 calc R U . . .
H19B H 0.773083 0.887531 -0.507142 0.111 Uiso 1 1 calc R U . . .
H19C H 0.685174 1.006803 -0.516608 0.111 Uiso 1 1 calc R U . . .
C20 C 0.3748(11) 0.9557(11) -0.3958(8) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.277858 0.976432 -0.359458 0.080 Uiso 1 1 calc R U . . .
H20B H 0.366417 0.883404 -0.414032 0.080 Uiso 1 1 calc R U . . .
H20C H 0.413970 1.019187 -0.462444 0.080 Uiso 1 1 calc R U . . .
C21 C -0.0228(10) 1.1873(8) -0.2019(7) 0.0359(19) Uani 1 1 d . . . . .
H21 H 0.038677 1.215900 -0.273006 0.043 Uiso 1 1 calc R U . . .
C22 C -0.1518(10) 1.2454(8) -0.1744(8) 0.040(2) Uani 1 1 d . . . . .
H22 H -0.177320 1.312741 -0.225764 0.048 Uiso 1 1 calc R U . . .
C23 C -0.2435(10) 1.2030(8) -0.0694(9) 0.036(2) Uani 1 1 d . . . . .
H23 H -0.333560 1.239927 -0.050445 0.043 Uiso 1 1 calc R U . . .
C24 C -0.2015(10) 1.1049(8) 0.0086(8) 0.034(2) Uani 1 1 d . . . . .
H24 H -0.260190 1.077609 0.080742 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0693(9) 1.0492(7) -0.0248(7) 0.0290(17) Uani 1 1 d . . . . .
C26 C -0.0173(8) 0.9438(7) 0.0538(6) 0.0282(16) Uani 1 1 d . . . . .
C27 C -0.0187(11) 0.9432(9) 0.1607(8) 0.034(2) Uani 1 1 d . . . . .
H27 H -0.050581 1.009388 0.184489 0.041 Uiso 1 1 calc R U . . .
C28 C 0.0277(11) 0.8431(9) 0.2305(7) 0.038(2) Uani 1 1 d . . . . .
H28 H 0.027786 0.840286 0.302616 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0751(9) 0.7449(8) 0.1913(7) 0.0328(18) Uani 1 1 d . . . . .
H29 H 0.105896 0.675136 0.236758 0.039 Uiso 1 1 calc R U . . .
C30 C 0.0744(12) 0.7554(8) 0.0844(8) 0.028(2) Uani 1 1 d . . . . .
C31 C 0.2295(9) 0.5840(7) 0.0579(6) 0.0276(16) Uani 1 1 d . . . . .
C32 C 0.0183(10) 0.6347(7) -0.0301(7) 0.0332(19) Uani 1 1 d . . . . .
H32 H -0.070271 0.684634 -0.027333 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1075(13) 0.6503(9) -0.1506(8) 0.045(3) Uani 1 1 d . . . . .
H33A H 0.042687 0.675795 -0.201434 0.054 Uiso 1 1 calc R U . . .
H33B H 0.187871 0.709353 -0.172326 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1704(10) 0.5273(9) -0.1511(7) 0.040(2) Uani 1 1 d . . . . .
H34A H 0.126249 0.493832 -0.196263 0.048 Uiso 1 1 calc R U . . .
H34B H 0.278230 0.532193 -0.179416 0.048 Uiso 1 1 calc R U . . .
C35 C 0.1272(9) 0.4521(7) -0.0295(6) 0.0292(17) Uani 1 1 d . . . . .
C36 C -0.0243(9) 0.5017(7) 0.0175(7) 0.0309(17) Uani 1 1 d . . . . .
C37 C -0.0781(11) 0.4566(9) 0.1441(8) 0.048(2) Uani 1 1 d . . . . .
H37A H 0.002475 0.463421 0.176763 0.072 Uiso 1 1 calc R U . . .
H37B H -0.110398 0.374421 0.166645 0.072 Uiso 1 1 calc R U . . .
H37C H -0.160031 0.503789 0.168256 0.072 Uiso 1 1 calc R U . . .
C38 C -0.1505(12) 0.4762(11) -0.0323(10) 0.047(3) Uani 1 1 d . . . . .
H38A H -0.233800 0.526090 -0.016763 0.070 Uiso 1 1 calc R U . . .
H38B H -0.181957 0.393710 0.000156 0.070 Uiso 1 1 calc R U . . .
H38C H -0.114155 0.493040 -0.111118 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1238(11) 0.3174(8) -0.0088(8) 0.043(2) Uani 1 1 d . . . . .
H39A H 0.217198 0.293635 -0.047605 0.064 Uiso 1 1 calc R U . . .
H39B H 0.043681 0.296017 -0.035132 0.064 Uiso 1 1 calc R U . . .
H39C H 0.108233 0.277528 0.069253 0.064 Uiso 1 1 calc R U . . .
C40 C 0.3751(10) 0.4158(9) 0.0256(8) 0.043(2) Uani 1 1 d . . . . .
H40A H 0.453333 0.460891 0.033623 0.065 Uiso 1 1 calc R U . . .
H40B H 0.406820 0.395722 -0.042488 0.065 Uiso 1 1 calc R U . . .
H40C H 0.353453 0.343838 0.086929 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1848(13) 0.6487(12) 0.5136(9) 0.065(3) Uani 1 1 d . . . . .
B1 B 0.6152(16) 1.1898(12) -0.7256(10) 0.057(3) Uani 1 1 d . . . . .
N1 N 0.5241(7) 0.6514(6) 0.2185(5) 0.0291(14) Uani 1 1 d . . . . .
N2 N 0.5230(7) 0.8507(6) 0.0333(5) 0.0302(15) Uani 1 1 d . . . . .
N3 N 0.5185(9) 0.9207(8) -0.1503(6) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.4757(7) 0.9376(6) -0.3217(5) 0.0320(15) Uani 1 1 d . . . . .
N5 N 0.0190(7) 1.0887(6) -0.1290(5) 0.0304(15) Uani 1 1 d . . . . .
N6 N 0.0294(7) 0.8520(6) 0.0150(5) 0.0270(13) Uani 1 1 d . . . . .
N7 N 0.1156(10) 0.6588(7) 0.0351(7) 0.029(2) Uani 1 1 d . . . . .
N8 N 0.2401(7) 0.4878(6) 0.0238(5) 0.0295(14) Uani 1 1 d . . . . .
O1 O -0.0657(10) 0.5852(10) 0.6645(7) 0.081(3) Uani 1 1 d . . . . .
O2 O -0.0455(11) 0.5813(14) 0.4752(8) 0.136(5) Uani 1 1 d . . . . .
O3 O 0.0749(15) 0.4409(11) 0.5983(10) 0.114(4) Uani 1 1 d . . . . .
F1 F 0.2668(9) 0.6361(10) 0.4234(7) 0.123(4) Uani 1 1 d . . . . .
F2 F 0.1521(12) 0.7685(9) 0.4835(9) 0.139(4) Uani 1 1 d . . . . .
F3 F 0.2605(9) 0.6419(11) 0.5831(6) 0.128(4) Uani 1 1 d . . . . .
F4 F 0.5175(17) 1.0993(9) -0.6818(8) 0.159(6) Uani 1 1 d . . . . .
F5 F 0.7572(14) 1.1494(11) -0.7489(7) 0.139(4) Uani 1 1 d . . . . .
F6 F 0.5884(10) 1.2617(9) -0.8216(6) 0.117(3) Uani 1 1 d . . . . .
F7 F 0.6140(10) 1.2503(9) -0.6523(8) 0.109(3) Uani 1 1 d . . . . .
S1 S 0.0136(3) 0.5614(3) 0.5644(2) 0.0581(7) Uani 1 1 d . . . . .
Au1 Au 0.37772(2) 0.62055(2) 0.13218(2) 0.02794(11) Uani 1 1 d . . . . .
Au2 Au 0.22225(2) 1.01330(2) -0.17456(2) 0.02858(11) Uani 1 1 d . . . . .
C42 C 0.4333(19) 0.3123(12) 0.6111(12) 0.078(4) Uani 1 1 d D . . . .
H42A H 0.381177 0.236542 0.646644 0.118 Uiso 1 1 calc R U . . .
H42B H 0.516946 0.304756 0.553068 0.118 Uiso 1 1 calc R U . . .
H42C H 0.366625 0.370729 0.580025 0.118 Uiso 1 1 calc R U . . .
C43 C 0.4884(12) 0.3514(9) 0.6952(8) 0.051(3) Uani 1 1 d D . . . .
C44 C 0.5857(15) 0.4594(11) 0.6543(9) 0.068(3) Uani 1 1 d D . . . .
H44A H 0.534781 0.525839 0.615596 0.102 Uiso 1 1 calc R U . . .
H44B H 0.676386 0.446321 0.604761 0.102 Uiso 1 1 calc R U . . .
H44C H 0.609271 0.476577 0.715951 0.102 Uiso 1 1 calc R U . . .
O4 O 0.4535(11) 0.2986(7) 0.7925(6) 0.079(3) Uani 1 1 d D . . . .
C42B C -0.012(6) 0.257(8) 0.397(6) 0.103(11) Uani 0.176(12) 1 d D U P A 1
H42D H -0.085785 0.264948 0.354718 0.155 Uiso 0.176(12) 1 calc R U P A 1
H42E H -0.011461 0.327950 0.419845 0.155 Uiso 0.176(12) 1 calc R U P A 1
H42F H -0.036724 0.188763 0.461658 0.155 Uiso 0.176(12) 1 calc R U P A 1
C43B C 0.140(6) 0.243(7) 0.327(5) 0.095(7) Uani 0.176(12) 1 d D U P A 1
C44B C 0.268(8) 0.301(9) 0.343(8) 0.100(11) Uani 0.176(12) 1 d D U P A 1
H44D H 0.359023 0.286602 0.294326 0.151 Uiso 0.176(12) 1 calc R U P A 1
H44E H 0.275760 0.268160 0.418736 0.151 Uiso 0.176(12) 1 calc R U P A 1
H44F H 0.253201 0.385423 0.327125 0.151 Uiso 0.176(12) 1 calc R U P A 1
O4B O 0.154(7) 0.206(6) 0.249(4) 0.105(11) Uani 0.176(12) 1 d D U P A 1
C42C C 0.113(3) 0.1333(19) 0.3609(15) 0.118(6) Uani 0.824(12) 1 d D U P A 2
H42G H 0.149380 0.053900 0.385464 0.177 Uiso 0.824(12) 1 calc R U P A 2
H42H H 0.166387 0.171733 0.285755 0.177 Uiso 0.824(12) 1 calc R U P A 2
H42I H 0.008306 0.129368 0.364604 0.177 Uiso 0.824(12) 1 calc R U P A 2
C43C C 0.138(2) 0.2043(14) 0.4347(11) 0.086(4) Uani 0.824(12) 1 d D U P A 2
C44C C 0.203(3) 0.3266(17) 0.3778(16) 0.101(6) Uani 0.824(12) 1 d D U P A 2
H44G H 0.130487 0.384200 0.394025 0.152 Uiso 0.824(12) 1 calc R U P A 2
H44H H 0.231766 0.339127 0.299185 0.152 Uiso 0.824(12) 1 calc R U P A 2
H44I H 0.289836 0.335640 0.403473 0.152 Uiso 0.824(12) 1 calc R U P A 2
O4C O 0.1218(12) 0.1578(10) 0.5320(8) 0.084(4) Uani 0.824(12) 1 d D U P A 2


_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 N1 1.356(10) . ?
C1 C2 1.390(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(11) . ?
C4 H4 0.9300 . ?
C5 N1 1.350(10) . ?
C5 C6 1.470(11) . ?
C6 N2 1.359(9) . ?
C6 C7 1.372(12) . ?
C7 C8 1.394(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(14) . ?
C9 H9 0.9300 . ?
C10 N2 1.341(12) . ?
C10 N3 1.409(13) . ?
C11 N4 1.327(10) . ?
C11 N3 1.373(10) . ?
C11 Au2 1.996(8) . ?
C12 N3 1.491(11) . ?
C12 C13 1.499(17) . ?
C12 C16 1.526(12) . ?
C12 H12 0.9800 . ?
C13 C14 1.536(19) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.534(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.515(10) . ?
C15 C16 1.532(12) . ?
C15 C19 1.535(13) . ?
C16 C18 1.530(15) . ?
C16 C17 1.547(13) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.462(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N5 1.363(10) . ?
C21 C22 1.365(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(12) . ?
C24 H24 0.9300 . ?
C25 N5 1.356(10) . ?
C25 C26 1.490(11) . ?
C26 N6 1.334(10) . ?
C26 C27 1.387(11) . ?
C27 C28 1.372(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.406(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.363(13) . ?
C29 H29 0.9300 . ?
C30 N6 1.338(11) . ?
C30 N7 1.456(13) . ?
C31 N8 1.325(10) . ?
C31 N7 1.363(11) . ?
C31 Au1 1.989(8) . ?
C32 N7 1.467(11) . ?
C32 C36 1.527(11) . ?
C32 C33 1.544(13) . ?
C32 H32 0.9800 . ?
C33 C34 1.529(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.525(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C39 1.522(11) . ?
C35 N8 1.523(9) . ?
C35 C36 1.541(11) . ?
C36 C37 1.531(12) . ?
C36 C38 1.547(12) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N8 1.468(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 F3 1.255(13) . ?
C41 F1 1.278(13) . ?
C41 F2 1.379(15) . ?
C41 S1 1.796(13) . ?
B1 F4 1.321(16) . ?
B1 F7 1.350(14) . ?
B1 F6 1.352(15) . ?
B1 F5 1.363(16) . ?
N1 Au1 2.065(6) . ?
N5 Au2 2.060(7) . ?
O1 S1 1.430(8) . ?
O2 S1 1.355(9) . ?
O3 S1 1.475(12) . ?
C42 C43 1.508(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O4 1.200(10) . ?
C43 C44 1.474(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42B C43B 1.511(18) . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43B O4B 1.198(15) . ?
C43B C44B 1.482(18) . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C42C C43C 1.512(16) . ?
C42C H42G 0.9600 . ?
C42C H42H 0.9600 . ?
C42C H42I 0.9600 . ?
C43C O4C 1.192(12) . ?
C43C C44C 1.483(17) . ?
C44C H44G 0.9600 . ?
C44C H44H 0.9600 . ?
C44C H44I 0.9600 . ?

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
N1 C1 C2 120.9(9) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.2(8) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.5(9) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.6(8) . . ?
N1 C5 C6 117.0(6) . . ?
C4 C5 C6 121.5(8) . . ?
N2 C6 C7 122.4(7) . . ?
N2 C6 C5 114.5(7) . . ?
C7 C6 C5 123.0(7) . . ?
C6 C7 C8 118.6(8) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 119.9(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 118.1(8) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 123.1(9) . . ?
N2 C10 N3 113.0(9) . . ?
C9 C10 N3 123.7(9) . . ?
N4 C11 N3 117.7(7) . . ?
N4 C11 Au2 121.8(6) . . ?
N3 C11 Au2 120.5(6) . . ?
N3 C12 C13 110.2(9) . . ?
N3 C12 C16 107.6(7) . . ?
C13 C12 C16 105.3(8) . . ?
N3 C12 H12 111.2 . . ?
C13 C12 H12 111.2 . . ?
C16 C12 H12 111.2 . . ?
C12 C13 C14 105.0(9) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 104.7(10) . . ?
C15 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N4 C15 C16 106.4(6) . . ?
N4 C15 C14 106.8(8) . . ?
C16 C15 C14 103.3(8) . . ?
N4 C15 C19 111.2(7) . . ?
C16 C15 C19 114.4(8) . . ?
C14 C15 C19 114.0(9) . . ?
C12 C16 C18 114.4(8) . . ?
C12 C16 C15 98.3(7) . . ?
C18 C16 C15 113.4(8) . . ?
C12 C16 C17 108.6(8) . . ?
C18 C16 C17 108.7(8) . . ?
C15 C16 C17 113.1(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 122.3(8) . . ?
N5 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 119.0(8) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 120.1(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 118.0(9) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N5 C25 C24 121.9(8) . . ?
N5 C25 C26 117.0(7) . . ?
C24 C25 C26 121.0(8) . . ?
N6 C26 C27 123.0(8) . . ?
N6 C26 C25 115.9(7) . . ?
C27 C26 C25 121.1(7) . . ?
C28 C27 C26 118.8(8) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C27 C28 C29 118.8(8) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 117.7(8) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
N6 C30 C29 124.4(9) . . ?
N6 C30 N7 112.5(8) . . ?
C29 C30 N7 123.0(8) . . ?
N8 C31 N7 116.5(7) . . ?
N8 C31 Au1 121.5(6) . . ?
N7 C31 Au1 122.0(6) . . ?
N7 C32 C36 106.6(6) . . ?
N7 C32 C33 110.3(8) . . ?
C36 C32 C33 104.7(7) . . ?
N7 C32 H32 111.6 . . ?
C36 C32 H32 111.6 . . ?
C33 C32 H32 111.6 . . ?
C34 C33 C32 105.4(7) . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33B 110.7 . . ?
C32 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 104.1(7) . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C39 C35 N8 111.0(6) . . ?
C39 C35 C34 115.5(7) . . ?
N8 C35 C34 105.3(6) . . ?
C39 C35 C36 113.6(7) . . ?
N8 C35 C36 106.4(6) . . ?
C34 C35 C36 104.2(6) . . ?
C32 C36 C37 114.8(7) . . ?
C32 C36 C35 98.1(6) . . ?
C37 C36 C35 114.3(7) . . ?
C32 C36 C38 108.8(7) . . ?
C37 C36 C38 108.0(8) . . ?
C35 C36 C38 112.6(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F3 C41 F1 111.2(11) . . ?
F3 C41 F2 102.1(12) . . ?
F1 C41 F2 102.7(11) . . ?
F3 C41 S1 116.0(9) . . ?
F1 C41 S1 114.0(10) . . ?
F2 C41 S1 109.3(9) . . ?
F4 B1 F7 110.7(12) . . ?
F4 B1 F6 110.4(12) . . ?
F7 B1 F6 112.0(12) . . ?
F4 B1 F5 110.6(13) . . ?
F7 B1 F5 105.4(11) . . ?
F6 B1 F5 107.8(10) . . ?
C5 N1 C1 119.6(7) . . ?
C5 N1 Au1 120.8(5) . . ?
C1 N1 Au1 119.3(6) . . ?
C10 N2 C6 117.8(8) . . ?
C11 N3 C10 122.3(8) . . ?
C11 N3 C12 119.0(7) . . ?
C10 N3 C12 118.7(7) . . ?
C11 N4 C20 119.6(7) . . ?
C11 N4 C15 123.1(6) . . ?
C20 N4 C15 116.8(6) . . ?
C25 N5 C21 118.5(7) . . ?
C25 N5 Au2 121.7(5) . . ?
C21 N5 Au2 119.6(6) . . ?
C26 N6 C30 117.2(7) . . ?
C31 N7 C30 122.1(8) . . ?
C31 N7 C32 120.1(7) . . ?
C30 N7 C32 117.4(8) . . ?
C31 N8 C40 119.5(7) . . ?
C31 N8 C35 124.1(6) . . ?
C40 N8 C35 116.1(6) . . ?
O2 S1 O1 122.5(7) . . ?
O2 S1 O3 113.4(9) . . ?
O1 S1 O3 106.3(7) . . ?
O2 S1 C41 105.1(6) . . ?
O1 S1 C41 107.5(6) . . ?
O3 S1 C41 99.5(7) . . ?
C31 Au1 N1 176.4(3) . . ?
C11 Au2 N5 176.3(3) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 120.2(10) . . ?
O4 C43 C42 122.1(11) . . ?
C44 C43 C42 117.7(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43B C42B H42D 109.5 . . ?
C43B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C43B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
O4B C43B C44B 121(2) . . ?
O4B C43B C42B 122(2) . . ?
C44B C43B C42B 117(2) . . ?
C43B C44B H44D 109.5 . . ?
C43B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43C C42C H42G 109.5 . . ?
C43C C42C H42H 109.5 . . ?
H42G C42C H42H 109.5 . . ?
C43C C42C H42I 109.5 . . ?
H42G C42C H42I 109.5 . . ?
H42H C42C H42I 109.5 . . ?
O4C C43C C44C 122.6(14) . . ?
O4C C43C C42C 120.5(14) . . ?
C44C C43C C42C 116.4(13) . . ?
C43C C44C H44G 109.5 . . ?
C43C C44C H44H 109.5 . . ?
H44G C44C H44H 109.5 . . ?
C43C C44C H44I 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?

_refine_diff_density_max         0.937
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_pdn1903b
_database_code_depnum_ccdc_archive 'CCDC 2106666'
loop_
_audit_author_name
_audit_author_address
'Benson M. Kariuki'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H48 Ag Au B2 F8 N8'
_chemical_formula_weight         1119.32

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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      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                   12.5502(6)
_cell_length_b                   26.5936(6)
_cell_length_c                   13.7021(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.813(5)
_cell_angle_gamma                90
_cell_volume                     4151.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    16064
_cell_measurement_theta_min      3.9650
_cell_measurement_theta_max      29.4480

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    4.079
_shelx_estimated_absorpt_T_min   0.226
_shelx_estimated_absorpt_T_max   0.813
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46252
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.808
_diffrn_reflns_theta_max         29.784
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19872
_reflns_number_gt                17003
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.778
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0301P)²+1.9702P] 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 6781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         19872
_refine_ls_number_parameters     1235
_refine_ls_number_restraints     817
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_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 -0.1797(10) 0.7382(4) 0.5072(9) 0.039(3) Uani 1 1 d . . . . .
H1 H -0.179519 0.768807 0.471342 0.047 Uiso 1 1 calc R U . . .
C2 C -0.0784(10) 0.7242(5) 0.5942(9) 0.046(3) Uani 1 1 d . . . . .
H2 H -0.010009 0.744622 0.617311 0.055 Uiso 1 1 calc R U . . .
C3 C -0.0783(11) 0.6805(5) 0.6466(10) 0.045(3) Uani 1 1 d . . . . .
H3 H -0.010007 0.670348 0.707460 0.054 Uiso 1 1 calc R U . . .
C4 C -0.1781(10) 0.6511(4) 0.6106(8) 0.037(3) Uani 1 1 d . . . . .
H4 H -0.180110 0.621126 0.647431 0.044 Uiso 1 1 calc R U . . .
C5 C -0.2770(9) 0.6663(4) 0.5182(7) 0.025(2) Uani 1 1 d . . . . .
C6 C -0.3839(9) 0.6344(4) 0.4705(7) 0.024(2) Uani 1 1 d . . . . .
C7 C -0.3760(10) 0.5824(4) 0.4916(9) 0.035(3) Uani 1 1 d . . . . .
H7 H -0.303547 0.567535 0.538002 0.042 Uiso 1 1 calc R U . . .
C8 C -0.4742(10) 0.5540(4) 0.4443(9) 0.038(3) Uani 1 1 d . . . . .
H8 H -0.470939 0.518865 0.457243 0.045 Uiso 1 1 calc R U . . .
C9 C -0.5788(10) 0.5761(4) 0.3774(8) 0.035(2) Uani 1 1 d . . . . .
H9 H -0.648756 0.556894 0.345094 0.042 Uiso 1 1 calc R U . . .
C10 C -0.5786(9) 0.6277(3) 0.3587(7) 0.024(2) Uani 1 1 d . . . . .
C11 C -0.7201(8) 0.6954(3) 0.3120(6) 0.0186(18) Uani 1 1 d . . . . .
C12 C -0.7579(8) 0.6244(3) 0.1846(7) 0.0268(19) Uani 1 1 d . . . . .
H12 H -0.713859 0.596312 0.169604 0.032 Uiso 1 1 calc R U . . .
C13 C -0.8735(9) 0.6056(4) 0.1857(8) 0.037(2) Uani 1 1 d . . . . .
H13A H -0.861964 0.596423 0.259529 0.044 Uiso 1 1 calc R U . . .
H13B H -0.903755 0.575957 0.138418 0.044 Uiso 1 1 calc R U . . .
C14 C -0.9586(8) 0.6505(3) 0.1435(8) 0.038(2) Uani 1 1 d . . . . .
H14A H -1.026154 0.641811 0.075305 0.046 Uiso 1 1 calc R U . . .
H14B H -0.988293 0.661019 0.196846 0.046 Uiso 1 1 calc R U . . .
C15 C -0.8838(9) 0.6924(4) 0.1256(7) 0.027(2) Uani 1 1 d . . . . .
C16 C -0.7957(8) 0.6640(3) 0.0959(6) 0.0284(18) Uani 1 1 d . . . . .
C17 C -0.8571(9) 0.6374(4) -0.0143(7) 0.043(2) Uani 1 1 d . . . . .
H17A H -0.921454 0.616453 -0.014371 0.065 Uiso 1 1 calc R U . . .
H17B H -0.800238 0.616117 -0.026811 0.065 Uiso 1 1 calc R U . . .
H17C H -0.888447 0.662630 -0.071370 0.065 Uiso 1 1 calc R U . . .
C18 C -0.6962(9) 0.6956(4) 0.0941(8) 0.039(2) Uani 1 1 d . . . . .
H18A H -0.727528 0.720100 0.035445 0.059 Uiso 1 1 calc R U . . .
H18B H -0.639429 0.673748 0.082842 0.059 Uiso 1 1 calc R U . . .
H18C H -0.657324 0.713294 0.162730 0.059 Uiso 1 1 calc R U . . .
C19 C -0.9542(10) 0.7320(4) 0.0457(8) 0.049(3) Uani 1 1 d . . . . .
H19A H -1.017503 0.743986 0.063831 0.073 Uiso 1 1 calc R U . . .
H19B H -0.987854 0.717538 -0.026746 0.073 Uiso 1 1 calc R U . . .
H19C H -0.902894 0.760235 0.048155 0.073 Uiso 1 1 calc R U . . .
C20 C -0.8630(11) 0.7607(4) 0.2630(9) 0.046(3) Uani 1 1 d . . . . .
H20A H -0.823626 0.766401 0.340751 0.069 Uiso 1 1 calc R U . . .
H20B H -0.947328 0.756073 0.241603 0.069 Uiso 1 1 calc R U . . .
H20C H -0.850503 0.789781 0.225145 0.069 Uiso 1 1 calc R U . . .
C21 C -0.5098(10) 0.7966(4) 0.1529(8) 0.037(2) Uani 1 1 d . . . . .
H21 H -0.480384 0.764759 0.144640 0.045 Uiso 1 1 calc R U . . .
C22 C -0.5358(10) 0.8306(4) 0.0711(9) 0.049(3) Uani 1 1 d . . . . .
H22 H -0.524474 0.822841 0.008404 0.059 Uiso 1 1 calc R U . . .
C23 C -0.5788(12) 0.8760(4) 0.0835(9) 0.058(3) Uani 1 1 d . . . . .
H23 H -0.600323 0.900301 0.027782 0.069 Uiso 1 1 calc R U . . .
C24 C -0.5913(11) 0.8867(4) 0.1759(8) 0.047(3) Uani 1 1 d . . . . .
H24 H -0.616684 0.919151 0.186172 0.057 Uiso 1 1 calc R U . . .
C25 C -0.5666(9) 0.8500(4) 0.2546(8) 0.031(2) Uani 1 1 d . . . . .
C26 C -0.5821(9) 0.8599(4) 0.3541(8) 0.029(2) Uani 1 1 d . . . . .
C27 C -0.6456(9) 0.9020(4) 0.3617(8) 0.033(2) Uani 1 1 d . . . . .
H27 H -0.682435 0.923408 0.301278 0.040 Uiso 1 1 calc R U . . .
C28 C -0.6547(10) 0.9122(4) 0.4544(9) 0.038(3) Uani 1 1 d . . . . .
H28 H -0.697718 0.940666 0.459568 0.045 Uiso 1 1 calc R U . . .
C29 C -0.6005(10) 0.8806(4) 0.5422(8) 0.033(2) Uani 1 1 d . . . . .
H29 H -0.603160 0.887653 0.609107 0.040 Uiso 1 1 calc R U . . .
C30 C -0.5415(9) 0.8379(3) 0.5290(7) 0.025(2) Uani 1 1 d . . . . .
C31 C -0.5091(9) 0.7548(4) 0.6036(7) 0.026(2) Uani 1 1 d . . . . .
C32 C -0.4179(8) 0.8261(3) 0.7246(7) 0.0261(19) Uani 1 1 d . . . . .
H32 H -0.398123 0.862156 0.719467 0.031 Uiso 1 1 calc R U . . .
C33 C -0.4789(10) 0.8196(4) 0.7992(8) 0.042(2) Uani 1 1 d . . . . .
H33A H -0.565208 0.821344 0.758330 0.050 Uiso 1 1 calc R U . . .
H33B H -0.453764 0.846013 0.855263 0.050 Uiso 1 1 calc R U . . .
C34 C -0.4412(9) 0.7669(4) 0.8506(7) 0.042(2) Uani 1 1 d . . . . .
H34A H -0.396187 0.769458 0.929484 0.050 Uiso 1 1 calc R U . . .
H34B H -0.510393 0.745045 0.834822 0.050 Uiso 1 1 calc R U . . .
C35 C -0.3641(9) 0.7463(4) 0.7975(7) 0.030(2) Uani 1 1 d . . . . .
C36 C -0.3073(7) 0.7936(3) 0.7742(7) 0.0287(18) Uani 1 1 d . . . . .
C37 C -0.2201(8) 0.8177(3) 0.8795(7) 0.038(2) Uani 1 1 d . . . . .
H37A H -0.150180 0.796385 0.911838 0.057 Uiso 1 1 calc R U . . .
H37B H -0.257141 0.820983 0.929495 0.057 Uiso 1 1 calc R U . . .
H37C H -0.197287 0.851023 0.864379 0.057 Uiso 1 1 calc R U . . .
C38 C -0.2440(8) 0.7856(4) 0.7026(8) 0.036(2) Uani 1 1 d . . . . .
H38A H -0.298710 0.771520 0.633590 0.054 Uiso 1 1 calc R U . . .
H38B H -0.178579 0.762173 0.737534 0.054 Uiso 1 1 calc R U . . .
H38C H -0.213709 0.817795 0.690360 0.054 Uiso 1 1 calc R U . . .
C39 C -0.2799(10) 0.7060(4) 0.8615(8) 0.047(3) Uani 1 1 d . . . . .
H39A H -0.222780 0.720184 0.929268 0.070 Uiso 1 1 calc R U . . .
H39B H -0.238586 0.692693 0.820133 0.070 Uiso 1 1 calc R U . . .
H39C H -0.323347 0.678782 0.876695 0.070 Uiso 1 1 calc R U . . .
C40 C -0.4774(10) 0.6720(4) 0.6841(8) 0.035(3) Uani 1 1 d . . . . .
H40A H -0.541629 0.663967 0.614502 0.052 Uiso 1 1 calc R U . . .
H40B H -0.501261 0.664016 0.741887 0.052 Uiso 1 1 calc R U . . .
H40C H -0.407981 0.652101 0.693527 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3243(10) 0.4823(4) 0.5243(10) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.326380 0.450238 0.494674 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4215(10) 0.4992(5) 0.6128(10) 0.050(3) Uani 1 1 d . . . . .
H42 H 0.490227 0.478983 0.641989 0.060 Uiso 1 1 calc R U . . .
C43 C 0.4192(10) 0.5449(5) 0.6587(10) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.484189 0.556064 0.721356 0.055 Uiso 1 1 calc R U . . .
C44 C 0.3217(10) 0.5736(4) 0.6122(9) 0.039(3) Uani 1 1 d . . . . .
H44 H 0.317593 0.605561 0.641525 0.047 Uiso 1 1 calc R U . . .
C45 C 0.2280(9) 0.5561(4) 0.5215(9) 0.033(2) Uani 1 1 d . . . . .
C46 C 0.1221(9) 0.5888(4) 0.4639(7) 0.026(2) Uani 1 1 d . . . . .
C47 C 0.1267(10) 0.6400(4) 0.4827(8) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.197302 0.655222 0.532025 0.038 Uiso 1 1 calc R U . . .
C48 C 0.0275(10) 0.6690(4) 0.4289(8) 0.035(3) Uani 1 1 d . . . . .
H48 H 0.030618 0.704464 0.437806 0.042 Uiso 1 1 calc R U . . .
C49 C -0.0765(10) 0.6457(4) 0.3618(8) 0.031(2) Uani 1 1 d . . . . .
H49 H -0.147545 0.664149 0.328566 0.037 Uiso 1 1 calc R U . . .
C50 C -0.0730(9) 0.5942(3) 0.3449(7) 0.024(2) Uani 1 1 d . . . . .
C51 C -0.2144(9) 0.5266(3) 0.3004(7) 0.024(2) Uani 1 1 d . . . . .
C52 C -0.2365(8) 0.5901(3) 0.1616(7) 0.029(2) Uani 1 1 d . . . . .
H52 H -0.213446 0.625944 0.159094 0.034 Uiso 1 1 calc R U . . .
C53 C -0.2057(9) 0.5570(3) 0.0855(7) 0.037(2) Uani 1 1 d . . . . .
H53A H -0.125017 0.543408 0.122357 0.044 Uiso 1 1 calc R U . . .
H53B H -0.212043 0.576138 0.021349 0.044 Uiso 1 1 calc R U . . .
C54 C -0.2983(8) 0.5138(3) 0.0537(7) 0.037(2) Uani 1 1 d . . . . .
H54A H -0.346309 0.513336 -0.024977 0.044 Uiso 1 1 calc R U . . .
H54B H -0.259623 0.480752 0.076405 0.044 Uiso 1 1 calc R U . . .
C55 C -0.3739(9) 0.5263(4) 0.1137(8) 0.031(2) Uani 1 1 d . . . . .
C56 C -0.3674(8) 0.5849(3) 0.1249(7) 0.0298(19) Uani 1 1 d . . . . .
C57 C -0.4146(9) 0.6056(4) 0.2020(8) 0.039(2) Uani 1 1 d . . . . .
H57A H -0.366536 0.593214 0.274659 0.058 Uiso 1 1 calc R U . . .
H57B H -0.495939 0.594556 0.179530 0.058 Uiso 1 1 calc R U . . .
H57C H -0.411732 0.642429 0.201558 0.058 Uiso 1 1 calc R U . . .
C58 C -0.4319(9) 0.6110(4) 0.0140(8) 0.048(3) Uani 1 1 d . . . . .
H58A H -0.516915 0.608853 -0.008499 0.072 Uiso 1 1 calc R U . . .
H58B H -0.411128 0.594238 -0.039262 0.072 Uiso 1 1 calc R U . . .
H58C H -0.408351 0.646425 0.019916 0.072 Uiso 1 1 calc R U . . .
C59 C -0.5002(9) 0.5058(4) 0.0587(8) 0.049(3) Uani 1 1 d . . . . .
H59A H -0.497894 0.469281 0.050875 0.074 Uiso 1 1 calc R U . . .
H59B H -0.540369 0.521276 -0.012467 0.074 Uiso 1 1 calc R U . . .
H59C H -0.542548 0.513950 0.102607 0.074 Uiso 1 1 calc R U . . .
C60 C -0.3505(11) 0.4566(4) 0.2481(9) 0.043(3) Uani 1 1 d . . . . .
H60A H -0.302206 0.446775 0.322701 0.064 Uiso 1 1 calc R U . . .
H60B H -0.343088 0.431308 0.199354 0.064 Uiso 1 1 calc R U . . .
H60C H -0.432800 0.459118 0.236738 0.064 Uiso 1 1 calc R U . . .
C61 C -0.0242(11) 0.4395(4) 0.1338(8) 0.044(3) Uani 1 1 d . . . . .
H61 H 0.012527 0.470584 0.132478 0.053 Uiso 1 1 calc R U . . .
C62 C -0.0687(11) 0.4105(4) 0.0419(8) 0.051(3) Uani 1 1 d . . . . .
H62 H -0.066296 0.421951 -0.022866 0.061 Uiso 1 1 calc R U . . .
C63 C -0.1159(13) 0.3653(4) 0.0465(9) 0.061(4) Uani 1 1 d . . . . .
H63 H -0.145851 0.344476 -0.015479 0.073 Uiso 1 1 calc R U . . .
C64 C -0.1213(11) 0.3490(4) 0.1400(8) 0.048(3) Uani 1 1 d . . . . .
H64 H -0.153834 0.317194 0.143627 0.058 Uiso 1 1 calc R U . . .
C65 C -0.0771(10) 0.3812(4) 0.2297(8) 0.032(2) Uani 1 1 d . . . . .
C66 C -0.0868(9) 0.3666(3) 0.3303(7) 0.024(2) Uani 1 1 d . . . . .
C67 C -0.1545(10) 0.3264(4) 0.3348(8) 0.033(2) Uani 1 1 d . . . . .
H67 H -0.197641 0.307003 0.272309 0.040 Uiso 1 1 calc R U . . .
C68 C -0.1583(11) 0.3150(4) 0.4307(9) 0.041(3) Uani 1 1 d . . . . .
H68 H -0.201568 0.286646 0.436090 0.049 Uiso 1 1 calc R U . . .
C69 C -0.0988(10) 0.3449(4) 0.5197(8) 0.031(2) Uani 1 1 d . . . . .
H69 H -0.100750 0.337660 0.586832 0.038 Uiso 1 1 calc R U . . .
C70 C -0.0367(9) 0.3852(3) 0.5083(7) 0.024(2) Uani 1 1 d . . . . .
C71 C -0.0047(8) 0.4673(3) 0.5919(6) 0.0181(18) Uani 1 1 d . . . . .
C72 C 0.1079(9) 0.3943(3) 0.6999(7) 0.029(2) Uani 1 1 d . . . . .
H72 H 0.097653 0.356964 0.699936 0.035 Uiso 1 1 calc R U . . .
C73 C 0.2298(9) 0.4081(4) 0.7139(8) 0.043(2) Uani 1 1 d . . . . .
H73A H 0.234110 0.410328 0.643549 0.052 Uiso 1 1 calc R U . . .
H73B H 0.288034 0.383186 0.759409 0.052 Uiso 1 1 calc R U . . .
C74 C 0.2518(9) 0.4607(4) 0.7703(8) 0.045(2) Uani 1 1 d . . . . .
H74A H 0.319821 0.459415 0.841298 0.054 Uiso 1 1 calc R U . . .
H74B H 0.266715 0.486550 0.725523 0.054 Uiso 1 1 calc R U . . .
C75 C 0.1389(9) 0.4722(4) 0.7827(7) 0.031(2) Uani 1 1 d . . . . .
C76 C 0.0895(9) 0.4192(3) 0.7923(7) 0.037(2) Uani 1 1 d . . . . .
C77 C -0.0355(10) 0.4193(4) 0.7805(8) 0.041(2) Uani 1 1 d . . . . .
H77A H -0.053501 0.386625 0.803138 0.061 Uiso 1 1 calc R U . . .
H77B H -0.088853 0.425387 0.705184 0.061 Uiso 1 1 calc R U . . .
H77C H -0.045258 0.445870 0.825608 0.061 Uiso 1 1 calc R U . . .
C78 C 0.1669(11) 0.3932(4) 0.8972(8) 0.053(3) Uani 1 1 d . . . . .
H78A H 0.160635 0.410771 0.957471 0.080 Uiso 1 1 calc R U . . .
H78B H 0.248711 0.393805 0.906503 0.080 Uiso 1 1 calc R U . . .
H78C H 0.141298 0.358256 0.895321 0.080 Uiso 1 1 calc R U . . .
C79 C 0.1585(10) 0.5067(4) 0.8785(7) 0.048(3) Uani 1 1 d . . . . .
H79A H 0.190676 0.538881 0.868766 0.072 Uiso 1 1 calc R U . . .
H79B H 0.213763 0.490700 0.944932 0.072 Uiso 1 1 calc R U . . .
H79C H 0.083519 0.512397 0.882917 0.072 Uiso 1 1 calc R U . . .
C80 C 0.0317(11) 0.5492(4) 0.6745(8) 0.036(3) Uani 1 1 d . . . . .
H80A H -0.020428 0.558984 0.600826 0.054 Uiso 1 1 calc R U . . .
H80B H 0.106818 0.566885 0.696796 0.054 Uiso 1 1 calc R U . . .
H80C H -0.004696 0.558166 0.722922 0.054 Uiso 1 1 calc R U . . .
N1 N -0.2781(8) 0.7108(3) 0.4708(6) 0.030(2) Uani 1 1 d . . . . .
N2 N -0.4835(7) 0.6559(3) 0.4018(6) 0.0211(17) Uani 1 1 d . . . . .
N3 N -0.6852(7) 0.6501(3) 0.2866(6) 0.0233(17) Uani 1 1 d . . . . .
N4 N -0.8148(7) 0.7158(3) 0.2355(6) 0.028(2) Uani 1 1 d . . . . .
N5 N -0.5226(8) 0.8050(3) 0.2439(6) 0.0293(19) Uani 1 1 d . . . . .
N6 N -0.5304(7) 0.8285(3) 0.4386(6) 0.0226(16) Uani 1 1 d . . . . .
N7 N -0.4912(7) 0.8043(3) 0.6156(6) 0.0234(17) Uani 1 1 d . . . . .
N8 N -0.4493(7) 0.7256(3) 0.6878(5) 0.0253(17) Uani 1 1 d . . . . .
N9 N 0.2273(8) 0.5107(3) 0.4796(7) 0.033(2) Uani 1 1 d . . . . .
N10 N 0.0241(7) 0.5665(3) 0.3936(6) 0.0237(17) Uani 1 1 d . . . . .
N11 N -0.1760(7) 0.5689(3) 0.2722(6) 0.0250(17) Uani 1 1 d . . . . .
N12 N -0.3107(7) 0.5054(3) 0.2265(6) 0.0263(19) Uani 1 1 d . . . . .
N13 N -0.0309(8) 0.4255(3) 0.2237(6) 0.0308(19) Uani 1 1 d . . . . .
N14 N -0.0278(7) 0.3963(3) 0.4169(6) 0.0241(17) Uani 1 1 d . . . . .
N15 N 0.0230(7) 0.4172(3) 0.5984(5) 0.0241(17) Uani 1 1 d . . . . .
N16 N 0.0522(7) 0.4940(3) 0.6790(5) 0.0230(16) Uani 1 1 d . . . . .
B1 B 0.7757(12) 0.5337(5) 0.8042(11) 0.044(3) Uani 0.689(16) 1 d D U P A 1
F1 F 0.7278(14) 0.5789(4) 0.8012(13) 0.086(5) Uani 0.689(16) 1 d D U P A 1
F2 F 0.7063(13) 0.4960(5) 0.8149(10) 0.070(4) Uani 0.689(16) 1 d D U P A 1
F3 F 0.7934(13) 0.5242(6) 0.7112(9) 0.066(4) Uani 0.689(16) 1 d D U P A 1
F4 F 0.8842(9) 0.5320(6) 0.8898(9) 0.073(4) Uani 0.689(16) 1 d D U P A 1
B1B B 0.7739(19) 0.5325(8) 0.8028(17) 0.054(5) Uani 0.311(16) 1 d D U P A 2
F1B F 0.691(2) 0.5629(9) 0.807(2) 0.061(6) Uani 0.311(16) 1 d D U P A 2
F2B F 0.785(3) 0.4883(7) 0.8583(19) 0.059(5) Uani 0.311(16) 1 d D U P A 2
F3B F 0.749(3) 0.5188(13) 0.6960(16) 0.069(8) Uani 0.311(16) 1 d D U P A 2
F4B F 0.879(2) 0.5582(10) 0.843(3) 0.084(6) Uani 0.311(16) 1 d D U P A 2
B2 B 0.2965(16) 0.4583(7) 0.2408(15) 0.068(5) Uani 0.53(2) 1 d D U P B 1
F5 F 0.4103(15) 0.4673(10) 0.3017(19) 0.096(7) Uani 0.53(2) 1 d D U P B 1
F6 F 0.2262(15) 0.4991(6) 0.2294(18) 0.082(6) Uani 0.53(2) 1 d D U P B 1
F7 F 0.2541(17) 0.4212(5) 0.2889(17) 0.074(4) Uani 0.53(2) 1 d D U P B 1
F8 F 0.285(2) 0.4393(7) 0.1437(13) 0.084(5) Uani 0.53(2) 1 d D U P B 1
B2B B 0.3107(17) 0.4578(7) 0.2214(16) 0.069(5) Uani 0.47(2) 1 d D U P B 2
F5B F 0.4046(18) 0.4598(10) 0.3164(16) 0.073(6) Uani 0.47(2) 1 d D U P B 2
F6B F 0.266(2) 0.5033(5) 0.1774(17) 0.093(6) Uani 0.47(2) 1 d D U P B 2
F7B F 0.2237(17) 0.4293(8) 0.236(2) 0.100(6) Uani 0.47(2) 1 d D U P B 2
F8B F 0.3399(19) 0.4314(6) 0.1497(14) 0.059(5) Uani 0.47(2) 1 d D U P B 2
B3 B 0.2141(11) 0.2529(4) 0.8017(10) 0.041(3) Uani 1 1 d . U . . .
F9 F 0.2786(6) 0.2912(2) 0.8670(6) 0.0649(19) Uani 1 1 d . U . . .
F10 F 0.1261(8) 0.2685(3) 0.7094(6) 0.072(2) Uani 1 1 d . U . . .
F11 F 0.1665(7) 0.2227(3) 0.8561(7) 0.096(3) Uani 1 1 d . U . . .
F12 F 0.2905(7) 0.2210(3) 0.7816(7) 0.077(2) Uani 1 1 d . U . . .
B4 B 0.7332(18) 0.1935(7) 0.2211(15) 0.040(4) Uani 0.49(5) 1 d D U P C 1
F13 F 0.6335(15) 0.1751(10) 0.145(2) 0.062(5) Uani 0.49(5) 1 d D U P C 1
F14 F 0.715(3) 0.2167(10) 0.3028(18) 0.044(5) Uani 0.49(5) 1 d D U P C 1
F15 F 0.814(2) 0.1540(10) 0.266(2) 0.056(5) Uani 0.49(5) 1 d D U P C 1
F16 F 0.781(3) 0.2276(8) 0.175(2) 0.060(5) Uani 0.49(5) 1 d D U P C 1
B4B B 0.7435(16) 0.1941(7) 0.2157(14) 0.037(4) Uani 0.51(5) 1 d D U P C 2
F13B F 0.6406(15) 0.1955(13) 0.1284(15) 0.066(5) Uani 0.51(5) 1 d D U P C 2
F14B F 0.735(3) 0.2101(10) 0.3078(16) 0.045(5) Uani 0.51(5) 1 d D U P C 2
F15B F 0.789(2) 0.1449(6) 0.235(2) 0.054(5) Uani 0.51(5) 1 d D U P C 2
F16B F 0.8243(19) 0.2237(7) 0.1987(18) 0.039(4) Uani 0.51(5) 1 d D U P C 2
Ag1 Ag -0.45368(8) 0.74720(3) 0.37266(7) 0.03413(19) Uani 1 1 d . . . . .
Ag2 Ag 0.05663(8) 0.47495(3) 0.36813(7) 0.0361(2) Uani 1 1 d . . . . .
Au1 Au -0.62088(3) 0.72606(2) 0.45803(2) 0.02356(9) Uani 1 1 d . . . . .
Au2 Au -0.11839(3) 0.49679(2) 0.44870(2) 0.02391(9) 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 N1 1.339(13) . ?
C1 C2 1.380(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(14) . ?
C4 H4 0.9500 . ?
C5 N1 1.346(12) . ?
C5 C6 1.487(14) . ?
C6 N2 1.337(12) . ?
C6 C7 1.407(15) . ?
C7 C8 1.356(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(14) . ?
C9 H9 0.9500 . ?
C10 N2 1.320(13) . ?
C10 N3 1.418(12) . ?
C11 N4 1.327(12) . ?
C11 N3 1.377(12) . ?
C11 Au1 2.031(8) . ?
C12 N3 1.477(11) . ?
C12 C16 1.526(12) . ?
C12 C13 1.540(13) . ?
C12 H12 1.0000 . ?
C13 C14 1.544(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.542(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C19 1.508(14) . ?
C15 N4 1.519(12) . ?
C15 C16 1.529(12) . ?
C16 C18 1.514(12) . ?
C16 C17 1.548(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N4 1.458(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N5 1.341(12) . ?
C21 C22 1.367(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(13) . ?
C24 H24 0.9500 . ?
C25 N5 1.350(12) . ?
C25 C26 1.480(13) . ?
C26 N6 1.352(12) . ?
C26 C27 1.402(14) . ?
C27 C28 1.350(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.411(13) . ?
C29 H29 0.9500 . ?
C30 N6 1.325(11) . ?
C30 N7 1.405(11) . ?
C31 N8 1.331(12) . ?
C31 N7 1.335(12) . ?
C31 Au1 2.045(9) . ?
C32 N7 1.503(11) . ?
C32 C33 1.523(13) . ?
C32 C36 1.531(12) . ?
C32 H32 1.0000 . ?
C33 C34 1.550(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.535(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C39 1.503(14) . ?
C35 N8 1.535(12) . ?
C35 C36 1.544(12) . ?
C36 C38 1.514(12) . ?
C36 C37 1.538(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N8 1.464(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N9 1.342(14) . ?
C41 C42 1.384(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.353(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(15) . ?
C44 H44 0.9500 . ?
C45 N9 1.334(14) . ?
C45 C46 1.505(15) . ?
C46 N10 1.340(13) . ?
C46 C47 1.384(14) . ?
C47 C48 1.384(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(13) . ?
C49 H49 0.9500 . ?
C50 N10 1.338(13) . ?
C50 N11 1.427(12) . ?
C51 N12 1.332(12) . ?
C51 N11 1.341(12) . ?
C51 Au2 2.039(9) . ?
C52 N11 1.492(11) . ?
C52 C56 1.510(13) . ?
C52 C53 1.534(12) . ?
C52 H52 1.0000 . ?
C53 C54 1.559(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.531(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N12 1.516(12) . ?
C55 C59 1.541(14) . ?
C55 C56 1.565(13) . ?
C56 C57 1.513(13) . ?
C56 C58 1.553(12) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N12 1.465(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 N13 1.322(12) . ?
C61 C62 1.379(15) . ?
C61 H61 0.9500 . ?
C62 C63 1.354(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(15) . ?
C63 H63 0.9500 . ?
C64 C65 1.406(13) . ?
C64 H64 0.9500 . ?
C65 N13 1.333(13) . ?
C65 C66 1.485(13) . ?
C66 N14 1.357(11) . ?
C66 C67 1.384(14) . ?
C67 C68 1.369(14) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.373(13) . ?
C69 H69 0.9500 . ?
C70 N14 1.335(11) . ?
C70 N15 1.426(11) . ?
C71 N16 1.313(11) . ?
C71 N15 1.370(12) . ?
C71 Au2 2.037(8) . ?
C72 N15 1.483(11) . ?
C72 C73 1.506(14) . ?
C72 C76 1.530(12) . ?
C72 H72 1.0000 . ?
C73 C74 1.564(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.527(14) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 N16 1.497(12) . ?
C75 C79 1.534(12) . ?
C75 C76 1.567(14) . ?
C76 C77 1.508(14) . ?
C76 C78 1.523(12) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 N16 1.487(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
N1 Ag1 2.262(9) . ?
N2 Ag1 2.515(8) . ?
N5 Ag1 2.224(8) . ?
N9 Ag2 2.254(9) . ?
N10 Ag2 2.518(8) . ?
N13 Ag2 2.242(8) . ?
N14 Ag2 2.557(7) . ?
B1 F1 1.339(12) . ?
B1 F2 1.375(12) . ?
B1 F4 1.375(13) . ?
B1 F3 1.404(12) . ?
B1B F1B 1.341(14) . ?
B1B F4B 1.374(15) . ?
B1B F2B 1.375(13) . ?
B1B F3B 1.408(14) . ?
B2 F5 1.338(14) . ?
B2 F6 1.364(13) . ?
B2 F8 1.372(14) . ?
B2 F7 1.410(14) . ?
B2B F5B 1.342(14) . ?
B2B F6B 1.366(13) . ?
B2B F8B 1.377(14) . ?
B2B F7B 1.410(14) . ?
B3 F10 1.349(15) . ?
B3 F9 1.373(12) . ?
B3 F11 1.390(14) . ?
B3 F12 1.391(14) . ?
B4 F13 1.343(13) . ?
B4 F16 1.375(14) . ?
B4 F14 1.379(13) . ?
B4 F15 1.409(13) . ?
B4B F13B 1.343(13) . ?
B4B F16B 1.378(13) . ?
B4B F14B 1.379(12) . ?
B4B F15B 1.410(13) . ?
Ag1 Au1 2.8544(9) . ?
Ag2 Au2 2.9011(9) . ?

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
N1 C1 C2 123.1(11) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.7(12) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.6(12) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.0(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.8(10) . . ?
N1 C5 C6 117.7(9) . . ?
C4 C5 C6 121.5(9) . . ?
N2 C6 C7 121.9(10) . . ?
N2 C6 C5 118.0(8) . . ?
C7 C6 C5 119.9(9) . . ?
C8 C7 C6 118.5(10) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 120.1(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 117.8(11) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 H9 121.1 . . ?
N2 C10 C9 123.1(10) . . ?
N2 C10 N3 119.0(8) . . ?
C9 C10 N3 117.8(9) . . ?
N4 C11 N3 115.6(8) . . ?
N4 C11 Au1 126.2(7) . . ?
N3 C11 Au1 118.2(6) . . ?
N3 C12 C16 107.2(7) . . ?
N3 C12 C13 110.6(7) . . ?
C16 C12 C13 104.6(7) . . ?
N3 C12 H12 111.4 . . ?
C16 C12 H12 111.4 . . ?
C13 C12 H12 111.4 . . ?
C12 C13 C14 104.6(7) . . ?
C12 C13 H13A 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C14 C13 104.3(7) . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C19 C15 N4 110.5(8) . . ?
C19 C15 C16 114.9(8) . . ?
N4 C15 C16 106.9(7) . . ?
C19 C15 C14 114.2(9) . . ?
N4 C15 C14 105.7(7) . . ?
C16 C15 C14 103.9(7) . . ?
C18 C16 C12 114.4(8) . . ?
C18 C16 C15 115.0(7) . . ?
C12 C16 C15 98.5(7) . . ?
C18 C16 C17 108.3(7) . . ?
C12 C16 C17 108.8(7) . . ?
C15 C16 C17 111.5(8) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 124.8(10) . . ?
N5 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C23 C22 C21 116.9(10) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C22 C23 C24 120.4(9) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 119.7(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N5 C25 C24 120.4(9) . . ?
N5 C25 C26 118.4(8) . . ?
C24 C25 C26 121.1(9) . . ?
N6 C26 C27 120.8(9) . . ?
N6 C26 C25 118.5(9) . . ?
C27 C26 C25 120.6(9) . . ?
C28 C27 C26 120.3(10) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.3(9) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 118.0(9) . . ?
C28 C29 H29 121.0 . . ?
C30 C29 H29 121.0 . . ?
N6 C30 N7 119.0(8) . . ?
N6 C30 C29 122.5(8) . . ?
N7 C30 C29 118.5(8) . . ?
N8 C31 N7 117.7(8) . . ?
N8 C31 Au1 122.3(7) . . ?
N7 C31 Au1 120.0(7) . . ?
N7 C32 C33 110.7(7) . . ?
N7 C32 C36 106.7(7) . . ?
C33 C32 C36 104.8(8) . . ?
N7 C32 H32 111.5 . . ?
C33 C32 H32 111.5 . . ?
C36 C32 H32 111.5 . . ?
C32 C33 C34 105.3(8) . . ?
C32 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
C32 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 103.9(7) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C39 C35 C34 114.0(8) . . ?
C39 C35 N8 110.2(8) . . ?
C34 C35 N8 105.8(8) . . ?
C39 C35 C36 115.5(8) . . ?
C34 C35 C36 104.2(8) . . ?
N8 C35 C36 106.4(7) . . ?
C38 C36 C32 114.7(7) . . ?
C38 C36 C37 107.9(7) . . ?
C32 C36 C37 109.8(7) . . ?
C38 C36 C35 115.6(7) . . ?
C32 C36 C35 98.1(7) . . ?
C37 C36 C35 110.7(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 C42 121.0(11) . . ?
N9 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 120.4(11) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 118.2(11) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C43 C44 C45 119.5(11) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
N9 C45 C44 122.7(10) . . ?
N9 C45 C46 116.9(10) . . ?
C44 C45 C46 120.4(10) . . ?
N10 C46 C47 121.5(10) . . ?
N10 C46 C45 117.6(9) . . ?
C47 C46 C45 120.9(10) . . ?
C48 C47 C46 119.4(10) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 119.3(10) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 117.6(10) . . ?
C48 C49 H49 121.2 . . ?
C50 C49 H49 121.2 . . ?
N10 C50 C49 122.9(10) . . ?
N10 C50 N11 117.2(8) . . ?
C49 C50 N11 119.9(9) . . ?
N12 C51 N11 117.1(8) . . ?
N12 C51 Au2 124.1(7) . . ?
N11 C51 Au2 118.6(7) . . ?
N11 C52 C56 108.8(7) . . ?
N11 C52 C53 107.9(7) . . ?
C56 C52 C53 105.7(8) . . ?
N11 C52 H52 111.4 . . ?
C56 C52 H52 111.4 . . ?
C53 C52 H52 111.4 . . ?
C52 C53 C54 104.0(7) . . ?
C52 C53 H53A 111.0 . . ?
C54 C53 H53A 111.0 . . ?
C52 C53 H53B 111.0 . . ?
C54 C53 H53B 111.0 . . ?
H53A C53 H53B 109.0 . . ?
C55 C54 C53 104.4(7) . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
N12 C55 C54 106.9(8) . . ?
N12 C55 C59 111.1(8) . . ?
C54 C55 C59 113.7(8) . . ?
N12 C55 C56 106.4(7) . . ?
C54 C55 C56 104.5(7) . . ?
C59 C55 C56 113.6(9) . . ?
C52 C56 C57 115.1(8) . . ?
C52 C56 C58 109.4(7) . . ?
C57 C56 C58 108.9(8) . . ?
C52 C56 C55 97.4(7) . . ?
C57 C56 C55 114.2(7) . . ?
C58 C56 C55 111.4(8) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N12 C60 H60A 109.5 . . ?
N12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 122.3(11) . . ?
N13 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C63 C62 C61 118.1(9) . . ?
C63 C62 H62 121.0 . . ?
C61 C62 H62 121.0 . . ?
C62 C63 C64 121.0(10) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C63 C64 C65 117.7(11) . . ?
C63 C64 H64 121.1 . . ?
C65 C64 H64 121.1 . . ?
N13 C65 C64 120.4(9) . . ?
N13 C65 C66 119.7(9) . . ?
C64 C65 C66 119.8(9) . . ?
N14 C66 C67 122.0(8) . . ?
N14 C66 C65 115.7(8) . . ?
C67 C66 C65 122.3(9) . . ?
C68 C67 C66 118.9(10) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C67 C68 C69 119.7(10) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 118.1(9) . . ?
C70 C69 H69 121.0 . . ?
C68 C69 H69 121.0 . . ?
N14 C70 C69 123.6(9) . . ?
N14 C70 N15 117.4(8) . . ?
C69 C70 N15 119.0(8) . . ?
N16 C71 N15 116.1(8) . . ?
N16 C71 Au2 124.1(7) . . ?
N15 C71 Au2 119.6(6) . . ?
N15 C72 C73 108.1(8) . . ?
N15 C72 C76 107.4(7) . . ?
C73 C72 C76 106.6(8) . . ?
N15 C72 H72 111.5 . . ?
C73 C72 H72 111.5 . . ?
C76 C72 H72 111.5 . . ?
C72 C73 C74 104.0(8) . . ?
C72 C73 H73A 111.0 . . ?
C74 C73 H73A 111.0 . . ?
C72 C73 H73B 111.0 . . ?
C74 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C75 C74 C73 104.7(8) . . ?
C75 C74 H74A 110.8 . . ?
C73 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C73 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?
N16 C75 C74 108.1(7) . . ?
N16 C75 C79 111.8(8) . . ?
C74 C75 C79 113.1(9) . . ?
N16 C75 C76 105.8(8) . . ?
C74 C75 C76 104.4(8) . . ?
C79 C75 C76 113.1(8) . . ?
C77 C76 C78 108.9(8) . . ?
C77 C76 C72 115.0(8) . . ?
C78 C76 C72 109.0(7) . . ?
C77 C76 C75 114.9(8) . . ?
C78 C76 C75 111.7(9) . . ?
C72 C76 C75 96.8(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N16 C80 H80A 109.5 . . ?
N16 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N16 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C1 N1 C5 118.6(9) . . ?
C1 N1 Ag1 120.3(7) . . ?
C5 N1 Ag1 118.3(7) . . ?
C10 N2 C6 118.4(8) . . ?
C10 N2 Ag1 130.1(6) . . ?
C6 N2 Ag1 111.5(6) . . ?
C11 N3 C10 119.9(7) . . ?
C11 N3 C12 120.6(8) . . ?
C10 N3 C12 119.5(7) . . ?
C11 N4 C20 117.5(8) . . ?
C11 N4 C15 124.5(8) . . ?
C20 N4 C15 117.7(8) . . ?
C21 N5 C25 117.5(8) . . ?
C21 N5 Ag1 117.6(6) . . ?
C25 N5 Ag1 124.5(6) . . ?
C30 N6 C26 118.9(8) . . ?
C31 N7 C30 121.9(8) . . ?
C31 N7 C32 120.3(7) . . ?
C30 N7 C32 117.8(7) . . ?
C31 N8 C40 119.9(8) . . ?
C31 N8 C35 123.1(8) . . ?
C40 N8 C35 116.3(8) . . ?
C45 N9 C41 118.1(10) . . ?
C45 N9 Ag2 120.4(7) . . ?
C41 N9 Ag2 119.6(7) . . ?
C50 N10 C46 119.0(8) . . ?
C50 N10 Ag2 129.0(6) . . ?
C46 N10 Ag2 111.9(6) . . ?
C51 N11 C50 121.6(8) . . ?
C51 N11 C52 121.3(8) . . ?
C50 N11 C52 117.1(7) . . ?
C51 N12 C60 119.9(8) . . ?
C51 N12 C55 122.6(8) . . ?
C60 N12 C55 117.0(8) . . ?
C61 N13 C65 120.4(9) . . ?
C61 N13 Ag2 117.3(7) . . ?
C65 N13 Ag2 121.9(6) . . ?
C70 N14 C66 117.5(8) . . ?
C70 N14 Ag2 129.2(6) . . ?
C66 N14 Ag2 112.4(6) . . ?
C71 N15 C70 119.8(7) . . ?
C71 N15 C72 121.6(7) . . ?
C70 N15 C72 118.5(7) . . ?
C71 N16 C80 118.6(8) . . ?
C71 N16 C75 123.7(8) . . ?
C80 N16 C75 117.8(8) . . ?
F1 B1 F2 111.2(12) . . ?
F1 B1 F4 109.1(11) . . ?
F2 B1 F4 109.3(11) . . ?
F1 B1 F3 111.9(11) . . ?
F2 B1 F3 108.3(11) . . ?
F4 B1 F3 107.0(11) . . ?
F1B B1B F4B 108.1(15) . . ?
F1B B1B F2B 113.0(16) . . ?
F4B B1B F2B 110.2(15) . . ?
F1B B1B F3B 111.2(15) . . ?
F4B B1B F3B 107.9(16) . . ?
F2B B1B F3B 106.3(15) . . ?
F5 B2 F6 113.6(15) . . ?
F5 B2 F8 108.8(14) . . ?
F6 B2 F8 112.4(14) . . ?
F5 B2 F7 110.3(14) . . ?
F6 B2 F7 104.8(13) . . ?
F8 B2 F7 106.6(13) . . ?
F5B B2B F6B 115.1(15) . . ?
F5B B2B F8B 109.0(15) . . ?
F6B B2B F8B 108.8(13) . . ?
F5B B2B F7B 107.5(14) . . ?
F6B B2B F7B 109.7(15) . . ?
F8B B2B F7B 106.4(14) . . ?
F10 B3 F9 114.2(10) . . ?
F10 B3 F11 108.3(10) . . ?
F9 B3 F11 110.3(10) . . ?
F10 B3 F12 111.3(10) . . ?
F9 B3 F12 108.3(9) . . ?
F11 B3 F12 103.9(10) . . ?
F13 B4 F16 109.0(13) . . ?
F13 B4 F14 112.3(14) . . ?
F16 B4 F14 109.0(13) . . ?
F13 B4 F15 109.5(13) . . ?
F16 B4 F15 108.8(14) . . ?
F14 B4 F15 108.2(13) . . ?
F13B B4B F16B 109.6(13) . . ?
F13B B4B F14B 112.9(14) . . ?
F16B B4B F14B 109.1(12) . . ?
F13B B4B F15B 110.9(13) . . ?
F16B B4B F15B 107.0(13) . . ?
F14B B4B F15B 107.1(13) . . ?
N5 Ag1 N1 136.5(3) . . ?
N5 Ag1 N2 139.4(3) . . ?
N1 Ag1 N2 70.4(3) . . ?
N5 Ag1 Au1 110.7(2) . . ?
N1 Ag1 Au1 111.8(2) . . ?
N2 Ag1 Au1 63.95(16) . . ?
N13 Ag2 N9 145.1(3) . . ?
N13 Ag2 N10 129.9(3) . . ?
N9 Ag2 N10 70.2(3) . . ?
N13 Ag2 N14 69.4(3) . . ?
N9 Ag2 N14 123.2(3) . . ?
N10 Ag2 N14 130.2(2) . . ?
N13 Ag2 Au2 106.6(2) . . ?
N9 Ag2 Au2 108.3(2) . . ?
N10 Ag2 Au2 63.94(16) . . ?
N14 Ag2 Au2 66.50(16) . . ?
C11 Au1 C31 175.3(4) . . ?
C11 Au1 Ag1 85.8(2) . . ?
C31 Au1 Ag1 90.3(3) . . ?
C71 Au2 C51 172.7(4) . . ?
C71 Au2 Ag2 87.3(2) . . ?
C51 Au2 Ag2 85.6(3) . . ?

_refine_diff_density_max         1.470
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.133

