# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_dia94_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334609'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 Cu N2, C H2 Cl2, F6 Sb'
_chemical_formula_sum            'C45 H58 Cl2 Cu F6 N2 Sb'
_chemical_formula_weight         997.12
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1342(9)
_cell_length_b                   12.9011(12)
_cell_length_c                   19.4966(19)
_cell_angle_alpha                88.4970(10)
_cell_angle_beta                 87.2490(10)
_cell_angle_gamma                78.8350(10)
_cell_volume                     2251.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    99.98
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0636 before and 0.0336 after correction.
The Ratio of minimum to maximum transmission is 0.9055.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.132
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         1.609
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker ApexII'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '0.3\ ω and 0.3\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker ApexII'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10102
_reflns_number_total             12957
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.634
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         12957
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+2.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb2-F7 = Sb2-F8 = Sb2-F10 = Sb2-F12
 1.88 with sigma of 0.02
 Sb2-F9 = Sb2-F11
 1.87 with sigma of 0.02
 C37-C31 \\sim C37A-C31
 with sigma of 0.02
 C45-C37 \\sim C45A-C37A \\sim C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 F7-F8 \\sim F7-F9 \\sim F7-F10 \\sim F7-F11 \\sim F8-F9 \\sim F8-F11 \\sim
F8-F12 \\sim F9-F10 \\sim F9-F12 ~
 F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.04
 Sb2-F7 \\sim Sb2-F8 \\sim Sb2-F9 \\sim Sb2-F10 \\sim Sb2-F11 \\sim Sb2-F12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Sb2 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C38 \\sim C37 \\sim C45 \\sim C37A \\sim C38A \\sim C45A: within 2A with sigma
of 0.008 and sigma for terminal atoms of 0.008 within 2A
4. Rigid body (RIGU) restrains
 Sb2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=1-FVAR(1)
 Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C45A)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=FVAR(1)
 Sof(Sb2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(2)
 Sof(Sb)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C34(H34), C39(H39), C37(H37), C37A(H37A)
6.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C17(H17), C30(H30),
 C32(H32)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C38(H38A,H38B,H38C),
 C45(H45A,H45B,H45C), C38A(H38D,H38E,H38F), C45A(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu Cu 0.67809(4) 0.75431(3) 0.74336(2) 0.02595(11) Uani 1 1 d . . . . .
N1 N 0.6857(3) 0.70644(17) 0.84236(12) 0.0217(4) Uani 1 1 d . . . . .
N2 N 0.8575(3) 0.63721(18) 0.73064(13) 0.0250(5) Uani 1 1 d . . . . .
C1 C 0.5988(3) 0.7435(2) 0.89656(16) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.6138(3) 0.6915(2) 0.96099(16) 0.0281(6) Uani 1 1 d . . . . .
H2 H 0.549173 0.718221 0.998768 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7216(3) 0.6026(2) 0.96938(16) 0.0285(6) Uani 1 1 d . . . . .
H3 H 0.730512 0.566564 1.012552 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8193(3) 0.5651(2) 0.91321(15) 0.0230(5) Uani 1 1 d . . . . .
C5 C 0.9389(3) 0.4750(2) 0.91754(16) 0.0256(5) Uani 1 1 d . . . . .
H5 H 0.953840 0.436654 0.959722 0.031 Uiso 1 1 calc R U . . .
C6 C 1.0306(3) 0.4441(2) 0.86218(16) 0.0254(5) Uani 1 1 d . . . . .
H6 H 1.111328 0.385960 0.866568 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0082(3) 0.4974(2) 0.79724(15) 0.0236(5) Uani 1 1 d . . . . .
C8 C 1.0988(4) 0.4670(2) 0.73794(17) 0.0309(6) Uani 1 1 d . . . . .
H8 H 1.182017 0.410143 0.739943 0.037 Uiso 1 1 calc R U . . .
C9 C 1.0655(4) 0.5206(3) 0.67725(17) 0.0354(7) Uani 1 1 d . . . . .
H9 H 1.125572 0.500483 0.636863 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9423(4) 0.6054(3) 0.67453(16) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.8893(3) 0.5841(2) 0.79123(14) 0.0216(5) Uani 1 1 d . . . . .
C12 C 0.7957(3) 0.6194(2) 0.85033(14) 0.0212(5) Uani 1 1 d . . . . .
C13 C 0.4879(3) 0.8433(2) 0.88690(16) 0.0247(5) Uani 1 1 d . . . . .
C14 C 0.5358(3) 0.9400(2) 0.88696(17) 0.0278(6) Uani 1 1 d . . . . .
C15 C 0.4333(4) 1.0329(2) 0.87458(19) 0.0334(7) Uani 1 1 d . . . . .
H15 H 0.465600 1.098661 0.874049 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2848(4) 1.0313(3) 0.86299(19) 0.0367(7) Uani 1 1 d . . . . .
C17 C 0.2395(3) 0.9349(3) 0.86450(18) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.137849 0.933581 0.857159 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3379(3) 0.8394(3) 0.87645(17) 0.0294(6) Uani 1 1 d . . . . .
C19 C 0.6978(3) 0.9454(2) 0.8994(2) 0.0336(7) Uani 1 1 d . . . . .
H19 H 0.744569 0.877280 0.921941 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7106(4) 1.0351(3) 0.9474(2) 0.0427(8) Uani 1 1 d . . . . .
H20A H 0.683746 1.103114 0.923076 0.064 Uiso 1 1 calc R U . . .
H20B H 0.813500 1.026109 0.962089 0.064 Uiso 1 1 calc R U . . .
H20C H 0.642776 1.033547 0.987755 0.064 Uiso 1 1 calc R U . . .
C21 C 0.7844(4) 0.9559(3) 0.8322(2) 0.0441(9) Uani 1 1 d . . . . .
H21A H 0.788470 0.892653 0.804917 0.066 Uiso 1 1 calc R U . . .
H21B H 0.886092 0.963763 0.841612 0.066 Uiso 1 1 calc R U . . .
H21C H 0.734654 1.018250 0.806647 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1755(4) 1.1364(3) 0.8517(2) 0.0464(9) Uani 1 1 d . . . . .
H22 H 0.239100 1.190848 0.843611 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0870(6) 1.1392(4) 0.7885(3) 0.0629(13) Uani 1 1 d . . . . .
H23A H 0.155263 1.119610 0.748596 0.094 Uiso 1 1 calc R U . . .
H23B H 0.029150 1.210691 0.781392 0.094 Uiso 1 1 calc R U . . .
H23C H 0.018934 1.089223 0.794252 0.094 Uiso 1 1 calc R U . . .
C24 C 0.0852(5) 1.1669(3) 0.9174(2) 0.0490(10) Uani 1 1 d . . . . .
H24A H 0.037233 1.108545 0.933573 0.073 Uiso 1 1 calc R U . . .
H24B H 0.008495 1.229844 0.908996 0.073 Uiso 1 1 calc R U . . .
H24C H 0.151187 1.182256 0.952415 0.073 Uiso 1 1 calc R U . . .
C25 C 0.2825(3) 0.7358(3) 0.87706(18) 0.0336(7) Uani 1 1 d . . . . .
H25 H 0.368587 0.677355 0.886683 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2232(6) 0.7157(4) 0.8075(2) 0.0563(11) Uani 1 1 d . . . . .
H26A H 0.136165 0.770774 0.797815 0.084 Uiso 1 1 calc R U . . .
H26B H 0.194044 0.646458 0.808667 0.084 Uiso 1 1 calc R U . . .
H26C H 0.301379 0.717078 0.771439 0.084 Uiso 1 1 calc R U . . .
C27 C 0.1625(5) 0.7344(4) 0.9339(2) 0.0537(10) Uani 1 1 d . . . . .
H27A H 0.204459 0.741309 0.978463 0.080 Uiso 1 1 calc R U . . .
H27B H 0.126717 0.667588 0.932989 0.080 Uiso 1 1 calc R U . . .
H27C H 0.078976 0.793420 0.926704 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8970(4) 0.6605(3) 0.60862(16) 0.0353(7) Uani 1 1 d . . . . .
C29 C 0.9576(5) 0.7480(3) 0.58638(18) 0.0426(8) Uani 1 1 d . . . . .
C30 C 0.9026(6) 0.8016(4) 0.5270(2) 0.0571(12) Uani 1 1 d . . . . .
H30 H 0.941856 0.861293 0.511082 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7920(7) 0.7702(4) 0.4904(2) 0.0651(14) Uani 1 1 d D . . . .
C32 C 0.7417(7) 0.6810(3) 0.5120(2) 0.0597(13) Uani 1 1 d . . . . .
H32 H 0.669669 0.657109 0.486056 0.072 Uiso 1 1 calc R U . . .
C33 C 0.7925(5) 0.6243(3) 0.57044(19) 0.0452(9) Uani 1 1 d . . . . .
C34 C 1.0786(5) 0.7854(3) 0.6250(2) 0.0497(10) Uani 1 1 d . . . . .
H34 H 1.110877 0.731646 0.661922 0.060 Uiso 1 1 calc R U . . .
C35 C 1.0246(6) 0.8884(5) 0.6589(3) 0.0739(16) Uani 1 1 d . . . . .
H35A H 0.986697 0.942144 0.624246 0.111 Uiso 1 1 calc R U . . .
H35B H 1.107131 0.909441 0.681798 0.111 Uiso 1 1 calc R U . . .
H35C H 0.944221 0.881648 0.692844 0.111 Uiso 1 1 calc R U . . .
C36 C 1.2154(7) 0.7929(7) 0.5792(4) 0.103(3) Uani 1 1 d . . . . .
H36A H 1.260673 0.722606 0.562257 0.155 Uiso 1 1 calc R U . . .
H36B H 1.287862 0.820260 0.605627 0.155 Uiso 1 1 calc R U . . .
H36C H 1.185939 0.840674 0.540270 0.155 Uiso 1 1 calc R U . . .
C39 C 0.7309(6) 0.5273(3) 0.5918(2) 0.0533(11) Uani 1 1 d . . . . .
H39 H 0.789561 0.492594 0.631032 0.064 Uiso 1 1 calc R U . . .
C40 C 0.5691(7) 0.5562(5) 0.6169(4) 0.0819(18) Uani 1 1 d . . . . .
H40A H 0.561276 0.600376 0.657565 0.123 Uiso 1 1 calc R U . . .
H40B H 0.531247 0.491641 0.628867 0.123 Uiso 1 1 calc R U . . .
H40C H 0.509876 0.595257 0.580603 0.123 Uiso 1 1 calc R U . . .
C41 C 0.7514(10) 0.4477(4) 0.5334(3) 0.096(2) Uani 1 1 d . . . . .
H41A H 0.710121 0.483232 0.491543 0.143 Uiso 1 1 calc R U . . .
H41B H 0.699048 0.390043 0.546209 0.143 Uiso 1 1 calc R U . . .
H41C H 0.857985 0.418952 0.525047 0.143 Uiso 1 1 calc R U . . .
C42 C 0.5111(4) 0.8737(3) 0.7160(2) 0.0384(8) Uani 1 1 d . . . . .
H42A H 0.426(5) 0.848(4) 0.722(2) 0.046(12) Uiso 1 1 d . . . . .
H42B H 0.522(5) 0.939(3) 0.743(2) 0.038(11) Uiso 1 1 d . . . . .
C43 C 0.6050(4) 0.8438(3) 0.6605(2) 0.0417(8) Uani 1 1 d . . . . .
H43A H 0.681(5) 0.889(4) 0.645(2) 0.052(13) Uiso 1 1 d . . . . .
H43B H 0.591(6) 0.783(4) 0.635(3) 0.057(14) Uiso 1 1 d . . . . .
C37 C 0.7309(17) 0.8474(8) 0.4306(6) 0.073(2) Uani 0.557(10) 1 d D U P A 1
H37 H 0.812128 0.883721 0.412094 0.087 Uiso 0.557(10) 1 calc R U P A 1
C38 C 0.6035(15) 0.9287(8) 0.4589(5) 0.085(2) Uani 0.557(10) 1 d D U P A 1
H38A H 0.515273 0.896629 0.467293 0.127 Uiso 0.557(10) 1 calc R U P A 1
H38B H 0.580776 0.987496 0.425835 0.127 Uiso 0.557(10) 1 calc R U P A 1
H38C H 0.631227 0.955176 0.502187 0.127 Uiso 0.557(10) 1 calc R U P A 1
C45 C 0.683(2) 0.7862(10) 0.3743(7) 0.072(2) Uani 0.557(10) 1 d D U P A 1
H45A H 0.585697 0.768434 0.387329 0.108 Uiso 0.557(10) 1 calc R U P A 1
H45B H 0.756920 0.721048 0.366903 0.108 Uiso 0.557(10) 1 calc R U P A 1
H45C H 0.674975 0.829009 0.331911 0.108 Uiso 0.557(10) 1 calc R U P A 1
C37A C 0.702(2) 0.8217(9) 0.4283(8) 0.076(2) Uani 0.443(10) 1 d D U P A 2
H37A H 0.596335 0.834349 0.447475 0.091 Uiso 0.443(10) 1 calc R U P A 2
C38A C 0.730(2) 0.9279(9) 0.4183(6) 0.078(2) Uani 0.443(10) 1 d D U P A 2
H38D H 0.671758 0.962857 0.380342 0.117 Uiso 0.443(10) 1 calc R U P A 2
H38E H 0.836603 0.924687 0.407295 0.117 Uiso 0.443(10) 1 calc R U P A 2
H38F H 0.700776 0.968020 0.460369 0.117 Uiso 0.443(10) 1 calc R U P A 2
C45A C 0.697(3) 0.7531(12) 0.3700(9) 0.071(3) Uani 0.443(10) 1 d D U P A 2
H45D H 0.798488 0.719537 0.355260 0.106 Uiso 0.443(10) 1 calc R U P A 2
H45E H 0.648463 0.795398 0.331860 0.106 Uiso 0.443(10) 1 calc R U P A 2
H45F H 0.639447 0.698466 0.383788 0.106 Uiso 0.443(10) 1 calc R U P A 2
Cl1 Cl 0.7072(6) 1.1070(3) 0.6233(4) 0.308(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9142(4) 1.2384(4) 0.63070(19) 0.1967(18) Uani 1 1 d . . . . .
C44 C 0.7619(10) 1.1939(8) 0.6652(5) 0.124(3) Uani 1 1 d . . . . .
H44A H 0.785334 1.164870 0.711775 0.149 Uiso 1 1 calc R U . . .
H44B H 0.678252 1.255040 0.670411 0.149 Uiso 1 1 calc R U . . .
Sb Sb 0.5621(2) 0.36759(13) 0.82468(13) 0.0298(4) Uani 0.60(2) 1 d . . P B 1
F1 F 0.5027(16) 0.5101(6) 0.8346(7) 0.106(4) Uani 0.60(2) 1 d . . P B 1
F2 F 0.6602(12) 0.3544(10) 0.9070(5) 0.078(3) Uani 0.60(2) 1 d . . P B 1
F3 F 0.7298(12) 0.3898(10) 0.7752(6) 0.093(4) Uani 0.60(2) 1 d . . P B 1
F4 F 0.4581(14) 0.3748(11) 0.7450(6) 0.064(3) Uani 0.60(2) 1 d . . P B 1
F5 F 0.3927(9) 0.3404(7) 0.8730(5) 0.061(2) Uani 0.60(2) 1 d . . P B 1
F6 F 0.6239(11) 0.2229(5) 0.8094(5) 0.084(3) Uani 0.60(2) 1 d . . P B 1
Sb2 Sb 0.5574(4) 0.3772(5) 0.8153(4) 0.0523(9) Uani 0.40(2) 1 d D U P B 2
F7 F 0.5244(14) 0.5225(9) 0.8206(12) 0.111(7) Uani 0.40(2) 1 d D U P B 2
F8 F 0.467(2) 0.3764(11) 0.7319(8) 0.047(3) Uani 0.40(2) 1 d D U P B 2
F9 F 0.3787(17) 0.367(2) 0.8625(11) 0.137(8) Uani 0.40(2) 1 d D U P B 2
F10 F 0.647(2) 0.376(2) 0.9001(8) 0.145(8) Uani 0.40(2) 1 d D U P B 2
F11 F 0.7402(10) 0.3835(8) 0.7676(8) 0.057(4) Uani 0.40(2) 1 d D U P B 2
F12 F 0.6041(16) 0.2277(8) 0.8131(10) 0.103(6) Uani 0.40(2) 1 d D U P B 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
Cu N1 2.011(2) . ?
Cu N2 2.013(2) . ?
Cu C42 2.027(3) . ?
Cu C43 2.024(3) . ?
N1 C1 1.332(4) . ?
N1 C12 1.365(3) . ?
N2 C10 1.336(4) . ?
N2 C11 1.365(4) . ?
C1 C2 1.408(4) . ?
C1 C13 1.490(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(4) . ?
C4 C5 1.437(4) . ?
C4 C12 1.401(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.429(4) . ?
C7 C8 1.408(4) . ?
C7 C11 1.407(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(4) . ?
C10 C28 1.488(4) . ?
C11 C12 1.431(4) . ?
C13 C14 1.400(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.526(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 C17 1.383(5) . ?
C16 C22 1.537(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(4) . ?
C18 C25 1.517(4) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(5) . ?
C19 C21 1.514(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.501(7) . ?
C22 C24 1.509(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.531(5) . ?
C25 C27 1.523(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(6) . ?
C28 C33 1.394(5) . ?
C29 C30 1.397(5) . ?
C29 C34 1.525(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(7) . ?
C31 C32 1.368(7) . ?
C31 C37 1.566(9) . ?
C31 C37A 1.558(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 C39 1.510(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.485(7) . ?
C34 C36 1.517(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.514(8) . ?
C39 C41 1.534(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.91(5) . ?
C42 H42B 1.03(4) . ?
C42 C43 1.364(6) . ?
C43 H43A 1.02(5) . ?
C43 H43B 0.97(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.502(14) . ?
C37 C45 1.499(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C37A H37A 1.0000 . ?
C37A C38A 1.450(12) . ?
C37A C45A 1.468(13) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
Cl1 C44 1.574(12) . ?
Cl2 C44 1.708(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Sb F1 1.826(8) . ?
Sb F2 1.863(8) . ?
Sb F3 1.837(10) . ?
Sb F4 1.849(9) . ?
Sb F5 1.859(8) . ?
Sb F6 1.870(6) . ?
Sb2 F7 1.845(10) . ?
Sb2 F8 1.858(11) . ?
Sb2 F9 1.861(11) . ?
Sb2 F10 1.879(11) . ?
Sb2 F11 1.886(9) . ?
Sb2 F12 1.894(10) . ?

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 Cu N2 83.90(10) . . ?
N1 Cu C42 118.43(13) . . ?
N1 Cu C43 157.65(13) . . ?
N2 Cu C42 157.59(14) . . ?
N2 Cu C43 118.42(14) . . ?
C43 Cu C42 39.34(16) . . ?
C1 N1 Cu 130.17(19) . . ?
C1 N1 C12 119.3(2) . . ?
C12 N1 Cu 110.51(18) . . ?
C10 N2 Cu 130.7(2) . . ?
C10 N2 C11 118.7(2) . . ?
C11 N2 Cu 110.53(18) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C13 117.5(3) . . ?
C2 C1 C13 121.3(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 123.5(3) . . ?
C12 C4 C3 117.2(3) . . ?
C12 C4 C5 119.2(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 123.3(3) . . ?
C11 C7 C6 119.1(3) . . ?
C11 C7 C8 117.6(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
N2 C10 C9 121.4(3) . . ?
N2 C10 C28 117.0(3) . . ?
C9 C10 C28 121.6(3) . . ?
N2 C11 C7 122.8(3) . . ?
N2 C11 C12 117.4(2) . . ?
C7 C11 C12 119.8(3) . . ?
N1 C12 C4 122.7(3) . . ?
N1 C12 C11 117.4(2) . . ?
C4 C12 C11 119.9(2) . . ?
C14 C13 C1 119.2(2) . . ?
C14 C13 C18 120.9(3) . . ?
C18 C13 C1 119.9(3) . . ?
C13 C14 C19 121.3(3) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 C19 119.6(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C22 119.1(3) . . ?
C17 C16 C15 118.5(3) . . ?
C17 C16 C22 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.5(3) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C25 122.0(3) . . ?
C17 C18 C13 117.7(3) . . ?
C17 C18 C25 120.3(3) . . ?
C14 C19 H19 107.7 . . ?
C14 C19 C20 112.4(3) . . ?
C20 C19 H19 107.7 . . ?
C21 C19 C14 111.0(3) . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 110.2(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22 105.7 . . ?
C23 C22 C16 113.8(3) . . ?
C23 C22 H22 105.7 . . ?
C23 C22 C24 115.6(4) . . ?
C24 C22 C16 109.5(3) . . ?
C24 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25 108.1 . . ?
C18 C25 C26 111.5(3) . . ?
C18 C25 C27 110.6(3) . . ?
C26 C25 H25 108.1 . . ?
C27 C25 H25 108.1 . . ?
C27 C25 C26 110.4(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C10 120.0(3) . . ?
C33 C28 C10 118.9(3) . . ?
C33 C28 C29 121.1(3) . . ?
C28 C29 C34 122.1(3) . . ?
C30 C29 C28 117.6(4) . . ?
C30 C29 C34 120.3(4) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(4) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C37 114.7(6) . . ?
C30 C31 C37A 131.9(7) . . ?
C32 C31 C30 118.3(4) . . ?
C32 C31 C37 126.9(6) . . ?
C32 C31 C37A 109.6(7) . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C33 122.2(4) . . ?
C33 C32 H32 118.9 . . ?
C28 C33 C39 121.9(3) . . ?
C32 C33 C28 118.6(4) . . ?
C32 C33 C39 119.5(4) . . ?
C29 C34 H34 107.4 . . ?
C35 C34 C29 112.9(4) . . ?
C35 C34 H34 107.4 . . ?
C35 C34 C36 109.0(5) . . ?
C36 C34 C29 112.4(4) . . ?
C36 C34 H34 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C39 H39 107.6 . . ?
C33 C39 C40 111.3(4) . . ?
C33 C39 C41 111.1(4) . . ?
C40 C39 H39 107.6 . . ?
C40 C39 C41 111.4(5) . . ?
C41 C39 H39 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cu C42 H42A 106(3) . . ?
Cu C42 H42B 108(2) . . ?
H42A C42 H42B 119(4) . . ?
C43 C42 Cu 70.2(2) . . ?
C43 C42 H42A 119(3) . . ?
C43 C42 H42B 119(2) . . ?
Cu C43 H43A 109(3) . . ?
Cu C43 H43B 93(3) . . ?
C42 C43 Cu 70.5(2) . . ?
C42 C43 H43A 119(3) . . ?
C42 C43 H43B 119(3) . . ?
H43A C43 H43B 122(4) . . ?
C31 C37 H37 109.0 . . ?
C38 C37 C31 108.5(9) . . ?
C38 C37 H37 109.0 . . ?
C45 C37 C31 109.6(7) . . ?
C45 C37 H37 109.0 . . ?
C45 C37 C38 111.6(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C45 H45A 109.5 . . ?
C37 C45 H45B 109.5 . . ?
C37 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C37A H37A 102.7 . . ?
C38A C37A C31 107.9(9) . . ?
C38A C37A H37A 102.7 . . ?
C38A C37A C45A 121.4(13) . . ?
C45A C37A C31 116.5(12) . . ?
C45A C37A H37A 102.7 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C45A H45D 109.5 . . ?
C37A C45A H45E 109.5 . . ?
C37A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
Cl1 C44 Cl2 116.0(7) . . ?
Cl1 C44 H44A 108.3 . . ?
Cl1 C44 H44B 108.3 . . ?
Cl2 C44 H44A 108.3 . . ?
Cl2 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
F1 Sb F2 91.8(5) . . ?
F1 Sb F3 89.7(6) . . ?
F1 Sb F4 90.1(6) . . ?
F1 Sb F5 92.2(5) . . ?
F1 Sb F6 176.9(5) . . ?
F2 Sb F6 90.7(5) . . ?
F3 Sb F2 92.2(5) . . ?
F3 Sb F4 90.7(5) . . ?
F3 Sb F5 177.9(5) . . ?
F3 Sb F6 88.5(5) . . ?
F4 Sb F2 176.6(6) . . ?
F4 Sb F5 88.4(5) . . ?
F4 Sb F6 87.5(5) . . ?
F5 Sb F2 88.7(5) . . ?
F5 Sb F6 89.6(4) . . ?
F7 Sb2 F8 95.0(7) . . ?
F7 Sb2 F9 93.8(8) . . ?
F7 Sb2 F10 85.6(8) . . ?
F7 Sb2 F11 87.9(6) . . ?
F7 Sb2 F12 175.9(6) . . ?
F8 Sb2 F9 90.5(8) . . ?
F8 Sb2 F10 179.1(8) . . ?
F8 Sb2 F11 89.6(7) . . ?
F8 Sb2 F12 88.4(6) . . ?
F9 Sb2 F10 88.9(8) . . ?
F9 Sb2 F11 178.3(8) . . ?
F9 Sb2 F12 88.4(7) . . ?
F10 Sb2 F11 91.0(8) . . ?
F10 Sb2 F12 90.9(8) . . ?
F11 Sb2 F12 89.9(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
Cu N1 C1 C2 173.5(2) . . . . ?
Cu N1 C1 C13 -8.1(4) . . . . ?
Cu N1 C12 C4 -175.5(2) . . . . ?
Cu N1 C12 C11 4.6(3) . . . . ?
Cu N2 C10 C9 179.6(3) . . . . ?
Cu N2 C10 C28 -3.0(5) . . . . ?
Cu N2 C11 C7 179.2(2) . . . . ?
Cu N2 C11 C12 -0.6(3) . . . . ?
N1 C1 C2 C3 1.5(4) . . . . ?
N1 C1 C13 C14 -79.4(4) . . . . ?
N1 C1 C13 C18 99.3(3) . . . . ?
N2 C10 C28 C29 92.7(4) . . . . ?
N2 C10 C28 C33 -86.4(4) . . . . ?
N2 C11 C12 N1 -2.8(4) . . . . ?
N2 C11 C12 C4 177.3(2) . . . . ?
C1 N1 C12 C4 1.7(4) . . . . ?
C1 N1 C12 C11 -178.2(2) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C1 C13 C14 C15 176.9(3) . . . . ?
C1 C13 C14 C19 -2.3(5) . . . . ?
C1 C13 C18 C17 -177.1(3) . . . . ?
C1 C13 C18 C25 2.2(5) . . . . ?
C2 C1 C13 C14 99.0(4) . . . . ?
C2 C1 C13 C18 -82.3(4) . . . . ?
C2 C3 C4 C5 177.7(3) . . . . ?
C2 C3 C4 C12 -2.7(4) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C3 C4 C12 N1 1.2(4) . . . . ?
C3 C4 C12 C11 -178.9(3) . . . . ?
C4 C5 C6 C7 -2.3(4) . . . . ?
C5 C4 C12 N1 -179.1(2) . . . . ?
C5 C4 C12 C11 0.8(4) . . . . ?
C5 C6 C7 C8 -178.8(3) . . . . ?
C5 C6 C7 C11 0.6(4) . . . . ?
C6 C7 C8 C9 177.6(3) . . . . ?
C6 C7 C11 N2 -177.9(3) . . . . ?
C6 C7 C11 C12 1.9(4) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C7 C11 C12 N1 177.4(2) . . . . ?
C7 C11 C12 C4 -2.5(4) . . . . ?
C8 C7 C11 N2 1.4(4) . . . . ?
C8 C7 C11 C12 -178.8(3) . . . . ?
C8 C9 C10 N2 1.5(5) . . . . ?
C8 C9 C10 C28 -175.8(3) . . . . ?
C9 C10 C28 C29 -89.9(4) . . . . ?
C9 C10 C28 C33 91.1(5) . . . . ?
C10 N2 C11 C7 0.3(4) . . . . ?
C10 N2 C11 C12 -179.5(3) . . . . ?
C10 C28 C29 C30 -175.1(4) . . . . ?
C10 C28 C29 C34 4.5(6) . . . . ?
C10 C28 C33 C32 174.9(4) . . . . ?
C10 C28 C33 C39 -3.7(6) . . . . ?
C11 N2 C10 C9 -1.8(5) . . . . ?
C11 N2 C10 C28 175.6(3) . . . . ?
C11 C7 C8 C9 -1.7(4) . . . . ?
C12 N1 C1 C2 -3.0(4) . . . . ?
C12 N1 C1 C13 175.4(2) . . . . ?
C12 C4 C5 C6 1.6(4) . . . . ?
C13 C1 C2 C3 -176.8(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C13 C14 C19 C20 -137.4(3) . . . . ?
C13 C14 C19 C21 98.6(4) . . . . ?
C13 C18 C25 C26 -117.6(4) . . . . ?
C13 C18 C25 C27 119.3(4) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C14 C13 C18 C25 -179.2(3) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C14 C15 C16 C22 178.2(3) . . . . ?
C15 C14 C19 C20 43.3(5) . . . . ?
C15 C14 C19 C21 -80.6(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C15 C16 C22 C23 128.9(4) . . . . ?
C15 C16 C22 C24 -100.1(4) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
C16 C17 C18 C25 -179.6(3) . . . . ?
C17 C16 C22 C23 -53.5(5) . . . . ?
C17 C16 C22 C24 77.5(5) . . . . ?
C17 C18 C25 C26 61.7(4) . . . . ?
C17 C18 C25 C27 -61.4(4) . . . . ?
C18 C13 C14 C15 -1.8(5) . . . . ?
C18 C13 C14 C19 179.0(3) . . . . ?
C19 C14 C15 C16 179.9(3) . . . . ?
C22 C16 C17 C18 -178.4(3) . . . . ?
C28 C29 C30 C31 -0.2(7) . . . . ?
C28 C29 C34 C35 -110.8(5) . . . . ?
C28 C29 C34 C36 125.4(5) . . . . ?
C28 C33 C39 C40 109.3(5) . . . . ?
C28 C33 C39 C41 -126.0(5) . . . . ?
C29 C28 C33 C32 -4.2(6) . . . . ?
C29 C28 C33 C39 177.2(4) . . . . ?
C29 C30 C31 C32 -3.2(8) . . . . ?
C29 C30 C31 C37 173.0(7) . . . . ?
C29 C30 C31 C37A 172.9(12) . . . . ?
C30 C29 C34 C35 68.7(6) . . . . ?
C30 C29 C34 C36 -55.1(6) . . . . ?
C30 C31 C32 C33 3.0(9) . . . . ?
C30 C31 C37 C38 -88.5(10) . . . . ?
C30 C31 C37 C45 149.4(11) . . . . ?
C30 C31 C37A C38A -11(2) . . . . ?
C30 C31 C37A C45A 129.8(15) . . . . ?
C31 C32 C33 C28 0.6(8) . . . . ?
C31 C32 C33 C39 179.3(5) . . . . ?
C32 C31 C37 C38 87.2(10) . . . . ?
C32 C31 C37 C45 -34.9(16) . . . . ?
C32 C31 C37A C38A 165.6(13) . . . . ?
C32 C31 C37A C45A -54(2) . . . . ?
C32 C33 C39 C40 -69.3(6) . . . . ?
C32 C33 C39 C41 55.5(7) . . . . ?
C33 C28 C29 C30 4.0(6) . . . . ?
C33 C28 C29 C34 -176.5(4) . . . . ?
C34 C29 C30 C31 -179.8(5) . . . . ?
C37 C31 C32 C33 -172.6(8) . . . . ?
C37A C31 C32 C33 -174.0(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dia105_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334612'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 Sb, C44 H56 Ag N2'
_chemical_formula_sum            'C44 H56 Ag F6 N2 Sb'
_chemical_formula_weight         956.52
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.259(4)
_cell_length_b                   24.606(9)
_cell_length_c                   15.700(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.591(5)
_cell_angle_gamma                90
_cell_volume                     4670(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7540
_cell_measurement_temperature    100.28
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.774
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0646 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9111.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      100.28
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'Bruker ApexII'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Bruker ApexII'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5745
_reflns_number_total             6998
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.0098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb-F1A \\sim Sb-F1 \\sim Sb-F3A \\sim Sb-F3 \\sim Sb-F2 \\sim Sb-F2A
 with sigma of 0.008
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C9(H9), C11(H11)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sb Sb 0.250000 0.250000 1.000000 0.02763(6) Uani 1 2 d DS . P . .
F1A F 0.3006(4) 0.2795(2) 0.9058(3) 0.078(2) Uani 0.358(4) 1 d D . P A -2
F2A F 0.3909(5) 0.2256(5) 1.0454(6) 0.109(4) Uani 0.358(4) 1 d D . P A -2
F3A F 0.2247(8) 0.1856(2) 0.9405(5) 0.149(4) Uani 0.358(4) 1 d D . P A -2
F1 F 0.2696(3) 0.22327(13) 0.89286(15) 0.0708(11) Uani 0.642(4) 1 d D . P A -1
F2 F 0.3570(3) 0.20128(13) 1.0506(3) 0.0619(11) Uani 0.642(4) 1 d D . P A -1
F3 F 0.1406(2) 0.19831(9) 1.00429(19) 0.0618(10) Uani 0.642(4) 1 d D . P A -1
Ag Ag 0.000000 0.42457(2) 0.750000 0.01678(5) Uani 1 2 d S T P . .
N N 0.09972(12) 0.49899(6) 0.72210(9) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.19776(14) 0.49781(7) 0.69506(11) 0.0172(3) Uani 1 1 d . . . . .
C2 C 0.25094(15) 0.54615(7) 0.67664(12) 0.0231(4) Uani 1 1 d . . . . .
H2 H 0.320307 0.544551 0.657326 0.028 Uiso 1 1 calc R U . . .
C3 C 0.20252(16) 0.59554(7) 0.68661(12) 0.0236(4) Uani 1 1 d . . . . .
H3 H 0.237522 0.628153 0.673191 0.028 Uiso 1 1 calc R U . . .
C4 C 0.10037(15) 0.59762(7) 0.71693(11) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.05186(14) 0.54785(7) 0.73395(10) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.04739(15) 0.64741(7) 0.73321(12) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.079180 0.680995 0.720285 0.028 Uiso 1 1 calc R U . . .
C7 C 0.24544(14) 0.44278(7) 0.68609(11) 0.0161(3) Uani 1 1 d . . . . .
C8 C 0.31097(14) 0.41835(7) 0.75749(11) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.34650(14) 0.36513(7) 0.74917(11) 0.0173(3) Uani 1 1 d . . . . .
H9 H 0.390577 0.348191 0.797382 0.021 Uiso 1 1 calc R U . . .
C10 C 0.31962(14) 0.33595(7) 0.67261(11) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.25707(14) 0.36207(7) 0.60193(11) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.239531 0.343029 0.548765 0.023 Uiso 1 1 calc R U . . .
C12 C 0.21973(14) 0.41507(7) 0.60704(11) 0.0173(3) Uani 1 1 d . . . . .
C13 C 0.34103(15) 0.44821(7) 0.84316(11) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.319615 0.487149 0.832548 0.023 Uiso 1 1 calc R U . . .
C14 C 0.2743(2) 0.42630(9) 0.90930(13) 0.0349(5) Uani 1 1 d . . . . .
H14A H 0.195200 0.431060 0.887594 0.052 Uiso 1 1 calc R U . . .
H14B H 0.294345 0.446158 0.963765 0.052 Uiso 1 1 calc R U . . .
H14C H 0.290488 0.387580 0.919075 0.052 Uiso 1 1 calc R U . . .
C15 C 0.46521(17) 0.44694(10) 0.87749(14) 0.0383(6) Uani 1 1 d . . . . .
H15A H 0.488720 0.409337 0.890291 0.057 Uiso 1 1 calc R U . . .
H15B H 0.481110 0.468755 0.930332 0.057 Uiso 1 1 calc R U . . .
H15C H 0.505419 0.461919 0.833870 0.057 Uiso 1 1 calc R U . . .
C16 C 0.35231(15) 0.27675(7) 0.66685(11) 0.0207(4) Uani 1 1 d . . . . .
H16 H 0.405665 0.267913 0.720462 0.025 Uiso 1 1 calc R U . . .
C17 C 0.41026(18) 0.26533(9) 0.58992(13) 0.0309(5) Uani 1 1 d . . . . .
H17A H 0.358693 0.271841 0.536138 0.046 Uiso 1 1 calc R U . . .
H17B H 0.434929 0.227400 0.591813 0.046 Uiso 1 1 calc R U . . .
H17C H 0.474382 0.289415 0.592396 0.046 Uiso 1 1 calc R U . . .
C18 C 0.25060(17) 0.24037(8) 0.66556(14) 0.0277(4) Uani 1 1 d . . . . .
H18A H 0.222860 0.244151 0.720306 0.042 Uiso 1 1 calc R U . . .
H18B H 0.271103 0.202413 0.657797 0.042 Uiso 1 1 calc R U . . .
H18C H 0.192777 0.251266 0.617756 0.042 Uiso 1 1 calc R U . . .
C19 C 0.14942(16) 0.44148(8) 0.52905(11) 0.0231(4) Uani 1 1 d . . . . .
H19 H 0.147581 0.481416 0.540522 0.028 Uiso 1 1 calc R U . . .
C20 C 0.19917(19) 0.43353(9) 0.44674(13) 0.0332(5) Uani 1 1 d . . . . .
H20A H 0.277501 0.443781 0.457844 0.050 Uiso 1 1 calc R U . . .
H20B H 0.159599 0.456411 0.400572 0.050 Uiso 1 1 calc R U . . .
H20C H 0.192246 0.395314 0.429095 0.050 Uiso 1 1 calc R U . . .
C21 C 0.03015(17) 0.42079(9) 0.51588(14) 0.0340(5) Uani 1 1 d . . . . .
H21A H 0.029385 0.381497 0.505642 0.051 Uiso 1 1 calc R U . . .
H21B H -0.013146 0.439102 0.465950 0.051 Uiso 1 1 calc R U . . .
H21C H -0.002228 0.428527 0.567594 0.051 Uiso 1 1 calc R U . . .
C22 C -0.04892(18) 0.33580(8) 0.76275(17) 0.0316(5) Uani 1 1 d . . . . .
H22A H -0.118(2) 0.3329(11) 0.7220(17) 0.052(8) Uiso 1 1 d . . . . .
H22B H -0.058(2) 0.3326(10) 0.8206(16) 0.043(7) Uiso 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
Sb F1A 1.846(3) . ?
Sb F2A 1.855(5) . ?
Sb F3A 1.839(4) . ?
Sb F1 1.859(2) . ?
Sb F2 1.855(3) . ?
Sb F3 1.858(2) . ?
Ag N 2.2843(15) 2_556 ?
Ag N 2.2842(15) . ?
Ag C22 2.283(2) . ?
Ag C22 2.283(2) 2_556 ?
N C1 1.340(2) . ?
N C5 1.364(2) . ?
C1 C2 1.409(2) . ?
C1 C7 1.491(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(3) . ?
C4 C5 1.406(2) . ?
C4 C6 1.429(3) . ?
C5 C5 1.444(3) 2_556 ?
C6 C6 1.354(4) 2_556 ?
C6 H6 0.9500 . ?
C7 C8 1.401(2) . ?
C7 C12 1.405(2) . ?
C8 C9 1.393(2) . ?
C8 C13 1.523(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(2) . ?
C10 C11 1.396(2) . ?
C10 C16 1.517(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(2) . ?
C12 C19 1.521(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.523(3) . ?
C13 C15 1.528(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.526(3) . ?
C16 C18 1.532(3) . ?
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 H19 1.0000 . ?
C19 C20 1.531(3) . ?
C19 C21 1.529(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C22 1.326(4) 2_556 ?
C22 H22A 0.97(3) . ?
C22 H22B 0.94(2) . ?

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
F1A Sb F2A 91.1(3) . . ?
F3A Sb F1A 89.0(3) . . ?
F3A Sb F2A 89.0(5) . . ?
F2 Sb F1 88.27(19) . . ?
F2 Sb F3 90.31(14) . . ?
F3 Sb F1 89.64(13) . . ?
N Ag N 73.42(8) . 2_556 ?
C22 Ag N 126.41(7) 2_556 . ?
C22 Ag N 160.17(7) 2_556 2_556 ?
C22 Ag N 160.17(7) . . ?
C22 Ag N 126.41(7) . 2_556 ?
C22 Ag C22 33.77(11) 2_556 . ?
C1 N Ag 125.47(11) . . ?
C1 N C5 119.41(14) . . ?
C5 N Ag 115.11(11) . . ?
N C1 C2 121.11(16) . . ?
N C1 C7 115.85(15) . . ?
C2 C1 C7 123.03(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.01(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.66(17) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C6 123.10(16) . . ?
C5 C4 C3 117.33(16) . . ?
C5 C4 C6 119.55(16) . . ?
N C5 C4 122.45(16) . . ?
N C5 C5 118.13(9) . 2_556 ?
C4 C5 C5 119.42(10) . 2_556 ?
C4 C6 H6 119.5 . . ?
C6 C6 C4 120.98(10) 2_556 . ?
C6 C6 H6 119.5 2_556 . ?
C8 C7 C1 119.71(15) . . ?
C8 C7 C12 120.84(16) . . ?
C12 C7 C1 119.38(15) . . ?
C7 C8 C13 121.44(16) . . ?
C9 C8 C7 118.35(15) . . ?
C9 C8 C13 120.20(15) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 C8 122.23(16) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 117.94(16) . . ?
C9 C10 C16 121.33(15) . . ?
C11 C10 C16 120.67(15) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.94(16) . . ?
C12 C11 H11 119.0 . . ?
C7 C12 C19 121.16(15) . . ?
C11 C12 C7 118.64(15) . . ?
C11 C12 C19 120.18(15) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C14 110.65(15) . . ?
C8 C13 C15 112.45(15) . . ?
C14 C13 H13 107.3 . . ?
C14 C13 C15 111.64(18) . . ?
C15 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16 107.5 . . ?
C10 C16 C17 112.73(15) . . ?
C10 C16 C18 109.83(15) . . ?
C17 C16 H16 107.5 . . ?
C17 C16 C18 111.53(16) . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19 107.6 . . ?
C12 C19 C20 111.91(16) . . ?
C12 C19 C21 111.57(16) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C21 C19 C20 110.47(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ag C22 H22A 102.9(16) . . ?
Ag C22 H22B 104.0(15) . . ?
C22 C22 Ag 73.11(5) 2_556 . ?
C22 C22 H22A 121.9(16) 2_556 . ?
C22 C22 H22B 123.3(16) 2_556 . ?
H22A C22 H22B 114(2) . . ?

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
Ag N C1 C2 177.70(12) . . . . ?
Ag N C1 C7 -2.3(2) . . . . ?
Ag N C5 C4 -177.84(12) . . . . ?
Ag N C5 C5 2.8(2) . . . 2_556 ?
N C1 C2 C3 0.2(3) . . . . ?
N C1 C7 C8 -87.40(19) . . . . ?
N C1 C7 C12 89.66(19) . . . . ?
C1 N C5 C4 1.5(2) . . . . ?
C1 N C5 C5 -177.84(17) . . . 2_556 ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C7 C8 C9 174.61(15) . . . . ?
C1 C7 C8 C13 -4.0(2) . . . . ?
C1 C7 C12 C11 -174.60(16) . . . . ?
C1 C7 C12 C19 3.5(2) . . . . ?
C2 C1 C7 C8 92.6(2) . . . . ?
C2 C1 C7 C12 -90.3(2) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C6 176.73(17) . . . . ?
C3 C4 C5 N -0.1(2) . . . . ?
C3 C4 C5 C5 179.25(18) . . . 2_556 ?
C3 C4 C6 C6 -176.3(2) . . . 2_556 ?
C5 N C1 C2 -1.6(2) . . . . ?
C5 N C1 C7 178.42(14) . . . . ?
C5 C4 C6 C6 1.6(3) . . . 2_556 ?
C6 C4 C5 N -178.14(16) . . . . ?
C6 C4 C5 C5 1.2(3) . . . 2_556 ?
C7 C1 C2 C3 -179.76(16) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C7 C8 C13 C14 105.4(2) . . . . ?
C7 C8 C13 C15 -129.01(19) . . . . ?
C7 C12 C19 C20 134.09(18) . . . . ?
C7 C12 C19 C21 -101.6(2) . . . . ?
C8 C7 C12 C11 2.4(2) . . . . ?
C8 C7 C12 C19 -179.51(16) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C8 C9 C10 C16 -175.61(16) . . . . ?
C9 C8 C13 C14 -73.2(2) . . . . ?
C9 C8 C13 C15 52.4(2) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C10 C16 C17 -129.70(18) . . . . ?
C9 C10 C16 C18 105.26(19) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C10 C11 C12 C19 -178.49(17) . . . . ?
C11 C10 C16 C17 53.2(2) . . . . ?
C11 C10 C16 C18 -71.8(2) . . . . ?
C11 C12 C19 C20 -47.9(2) . . . . ?
C11 C12 C19 C21 76.5(2) . . . . ?
C12 C7 C8 C9 -2.4(2) . . . . ?
C12 C7 C8 C13 179.02(16) . . . . ?
C13 C8 C9 C10 178.97(16) . . . . ?
C16 C10 C11 C12 175.65(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 172 electrons were 
found in a volume of 680Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.8[C6H14] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.129 0.250 170.1 43.3 '0.8 C6H14'
2 0.000 0.129 0.750 170.1 43.3 '0.8 C6H14'
3 0.500 0.371 0.250 170.1 43.3 '0.8 C6H14'
4 0.500 0.629 0.750 170.1 43.3 '0.8 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hrd132_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334610'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H14 Cu F18 N2, C H2 Cl2, C32 H12 B F24'
_chemical_formula_sum            'C65 H28 B Cl2 Cu F42 N2'
_chemical_formula_weight         1780.14
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_vrf_PLAT910_hrd132_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: These have been partially obstructed by hardware.
;
_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4451(4)
_cell_length_b                   14.7271(4)
_cell_length_c                   17.4381(4)
_cell_angle_alpha                79.7320(10)
_cell_angle_beta                 73.2900(10)
_cell_angle_gamma                79.6100(10)
_cell_volume                     3463.18(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0493 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.9178.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58212
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18107
_reflns_number_total             20956
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         20956
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+3.9348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F41-F40 \\sim F41-F42 \\sim F40-F42
 with sigma of 0.02
 C64-F41 \\sim C64-F40 \\sim C64-F42
 with sigma of 0.01
 F41A-F40A \\sim F41A-F42A \\sim F40A-F42A
 with sigma of 0.02
 C64-F41A \\sim C64-F42A \\sim C64-F40A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F40 \\sim F41 \\sim F42 \\sim F40A \\sim F41A \\sim F42A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(F40A)=Sof(F41A)=Sof(F42A)=1-FVAR(1)
 Sof(F40)=Sof(F41)=Sof(F42)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C17(H17), C24(H24),
 C26(H26), C34(H34), C36(H36), C38(H38), C42(H42), C44(H44), C46(H46), C50(H50),
  C52(H52), C54(H54), C58(H58), C60(H60), C62(H62)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu Cu 0.77416(2) 0.28133(2) -0.18071(2) 0.01362(5) Uani 1 1 d . . . . .
F1 F 0.85384(12) 0.40109(10) -0.36123(9) 0.0365(3) Uani 1 1 d . . . . .
F2 F 1.00019(12) 0.42376(11) -0.42618(8) 0.0404(4) Uani 1 1 d . . . . .
F3 F 0.88507(12) 0.54025(9) -0.40981(8) 0.0328(3) Uani 1 1 d . . . . .
F4 F 0.87237(10) 0.72434(9) -0.20709(9) 0.0323(3) Uani 1 1 d . . . . .
F5 F 1.02735(10) 0.70297(9) -0.22596(9) 0.0323(3) Uani 1 1 d . . . . .
F6 F 0.93396(11) 0.66765(9) -0.10772(8) 0.0319(3) Uani 1 1 d . . . . .
F7 F 0.96259(13) 0.25908(9) -0.09659(9) 0.0378(3) Uani 1 1 d . . . . .
F8 F 1.03290(10) 0.34742(9) -0.05246(7) 0.0260(2) Uani 1 1 d . . . . .
F9 F 1.11221(12) 0.27830(12) -0.15489(9) 0.0454(4) Uani 1 1 d . . . . .
F10 F 0.48288(10) 0.26858(10) -0.28749(7) 0.0315(3) Uani 1 1 d . . . . .
F11 F 0.58527(11) 0.14337(10) -0.28875(8) 0.0329(3) Uani 1 1 d . . . . .
F12 F 0.62901(10) 0.27361(10) -0.28351(8) 0.0319(3) Uani 1 1 d . . . . .
F13 F 0.24454(9) 0.31286(9) -0.04679(8) 0.0280(3) Uani 1 1 d . . . . .
F14 F 0.29664(9) 0.32396(9) 0.05479(8) 0.0285(3) Uani 1 1 d . . . . .
F15 F 0.25186(9) 0.19581(9) 0.04569(9) 0.0343(3) Uani 1 1 d . . . . .
F16 F 0.70981(11) 0.11442(15) -0.00900(10) 0.0517(5) Uani 1 1 d . . . . .
F17 F 0.63056(16) -0.00057(11) 0.01169(11) 0.0555(5) Uani 1 1 d . . . . .
F18 F 0.58537(11) 0.10273(12) 0.09182(8) 0.0404(4) Uani 1 1 d . . . . .
N1 N 0.91168(10) 0.24660(10) -0.24508(9) 0.0134(2) Uani 1 1 d . . . . .
N2 N 0.75888(10) 0.15102(10) -0.19146(9) 0.0134(2) Uani 1 1 d . . . . .
C1 C 0.98745(12) 0.29452(12) -0.26996(10) 0.0143(3) Uani 1 1 d . . . . .
C2 C 1.07956(13) 0.25768(13) -0.31482(11) 0.0189(3) Uani 1 1 d . . . . .
H2 H 1.131631 0.294141 -0.332120 0.023 Uiso 1 1 calc R U . . .
C3 C 1.09398(13) 0.16865(13) -0.33354(11) 0.0182(3) Uani 1 1 d . . . . .
H3 H 1.156045 0.143052 -0.363909 0.022 Uiso 1 1 calc R U . . .
C4 C 1.01591(12) 0.11556(12) -0.30733(10) 0.0146(3) Uani 1 1 d . . . . .
C5 C 1.02480(13) 0.02157(12) -0.32330(10) 0.0163(3) Uani 1 1 d . . . . .
H5 H 1.085240 -0.006686 -0.354070 0.020 Uiso 1 1 calc R U . . .
C6 C 0.94808(13) -0.02736(12) -0.29504(10) 0.0164(3) Uani 1 1 d . . . . .
H6 H 0.955529 -0.089576 -0.305968 0.020 Uiso 1 1 calc R U . . .
C7 C 0.85562(13) 0.01378(12) -0.24873(10) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.77458(14) -0.03477(12) -0.21602(11) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.779517 -0.098214 -0.222796 0.022 Uiso 1 1 calc R U . . .
C9 C 0.68826(14) 0.01072(13) -0.17418(12) 0.0199(3) Uani 1 1 d . . . . .
H9 H 0.632642 -0.020875 -0.152396 0.024 Uiso 1 1 calc R U . . .
C10 C 0.68253(12) 0.10407(12) -0.16375(10) 0.0154(3) Uani 1 1 d . . . . .
C11 C 0.84447(12) 0.10654(11) -0.23387(10) 0.0131(3) Uani 1 1 d . . . . .
C12 C 0.92603(12) 0.15785(11) -0.26312(10) 0.0128(3) Uani 1 1 d . . . . .
C13 C 0.97192(12) 0.39043(11) -0.24656(10) 0.0139(3) Uani 1 1 d . . . . .
C14 C 0.94077(13) 0.46936(12) -0.29605(10) 0.0165(3) Uani 1 1 d . . . . .
C15 C 0.93046(13) 0.55818(12) -0.27562(11) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.909038 0.610909 -0.309493 0.021 Uiso 1 1 calc R U . . .
C16 C 0.95158(12) 0.56952(12) -0.20552(10) 0.0154(3) Uani 1 1 d . . . . .
C17 C 0.98218(12) 0.49290(12) -0.15526(10) 0.0152(3) Uani 1 1 d . . . . .
H17 H 0.996511 0.501192 -0.107288 0.018 Uiso 1 1 calc R U . . .
C18 C 0.99172(12) 0.40397(12) -0.17559(10) 0.0144(3) Uani 1 1 d . . . . .
C19 C 0.91998(17) 0.45853(14) -0.37368(12) 0.0246(4) Uani 1 1 d . . . . .
C20 C 0.94556(13) 0.66623(12) -0.18587(11) 0.0184(3) Uani 1 1 d . . . . .
C21 C 1.02469(15) 0.32183(13) -0.11944(12) 0.0221(4) Uani 1 1 d . . . . .
C22 C 0.58676(12) 0.15398(11) -0.12124(10) 0.0146(3) Uani 1 1 d . . . . .
C23 C 0.52326(13) 0.20664(12) -0.16509(10) 0.0153(3) Uani 1 1 d . . . . .
C24 C 0.43030(13) 0.24559(12) -0.12605(11) 0.0170(3) Uani 1 1 d . . . . .
H24 H 0.387681 0.280636 -0.156474 0.020 Uiso 1 1 calc R U . . .
C25 C 0.40031(13) 0.23290(12) -0.04244(11) 0.0164(3) Uani 1 1 d . . . . .
C26 C 0.46298(13) 0.18462(12) 0.00265(11) 0.0180(3) Uani 1 1 d . . . . .
H26 H 0.442727 0.178510 0.059982 0.022 Uiso 1 1 calc R U . . .
C27 C 0.55563(13) 0.14523(12) -0.03657(11) 0.0172(3) Uani 1 1 d . . . . .
C28 C 0.55476(14) 0.22280(14) -0.25673(11) 0.0216(3) Uani 1 1 d . . . . .
C29 C 0.29783(14) 0.26722(13) 0.00252(12) 0.0203(3) Uani 1 1 d . . . . .
C30 C 0.62070(16) 0.09030(16) 0.01465(12) 0.0268(4) Uani 1 1 d . . . . .
C31 C 0.73094(16) 0.41240(15) -0.15206(14) 0.0275(4) Uani 1 1 d . . . . .
H31A H 0.766666 0.433308 -0.119187 0.033 Uiso 1 1 calc R U . . .
H31B H 0.714802 0.461078 -0.195096 0.033 Uiso 1 1 calc R U . . .
C32 C 0.66258(15) 0.35787(14) -0.11246(13) 0.0255(4) Uani 1 1 d . . . . .
H32A H 0.600942 0.370905 -0.129061 0.031 Uiso 1 1 calc R U . . .
H32B H 0.652736 0.343172 -0.053255 0.031 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50626(6) 0.50201(6) 0.22813(6) 0.05605(19) Uani 1 1 d . . . . .
Cl2 Cl 0.35210(6) 0.50308(6) 0.37808(8) 0.0745(3) Uani 1 1 d . . . . .
C65 C 0.4781(2) 0.4823(2) 0.3338(2) 0.0488(7) Uani 1 1 d . . . . .
H65A H 0.511365 0.523584 0.352862 0.059 Uiso 1 1 calc R U . . .
H65B H 0.502907 0.417072 0.351297 0.059 Uiso 1 1 calc R U . . .
F19 F 1.04329(8) 0.12466(8) 0.12115(7) 0.0231(2) Uani 1 1 d . . . . .
F20 F 0.99765(9) 0.09769(9) 0.02117(7) 0.0240(2) Uani 1 1 d . . . . .
F21 F 1.05548(8) -0.01634(8) 0.09760(7) 0.0221(2) Uani 1 1 d . . . . .
F22 F 0.73255(9) -0.13028(8) 0.12458(7) 0.0248(2) Uani 1 1 d . . . . .
F23 F 0.60591(9) -0.07254(9) 0.21062(9) 0.0293(3) Uani 1 1 d . . . . .
F24 F 0.71748(10) -0.16965(8) 0.25179(8) 0.0268(3) Uani 1 1 d . . . . .
F25 F 0.80961(13) 0.36918(9) 0.02126(8) 0.0393(4) Uani 1 1 d . . . . .
F26 F 0.70392(12) 0.49218(11) 0.03995(9) 0.0407(3) Uani 1 1 d . . . . .
F27 F 0.85476(11) 0.49834(10) 0.02782(8) 0.0345(3) Uani 1 1 d . . . . .
F28 F 0.82411(11) 0.52741(11) 0.35330(11) 0.0419(4) Uani 1 1 d . . . . .
F29 F 0.73076(14) 0.62502(9) 0.29358(9) 0.0433(4) Uani 1 1 d . . . . .
F30 F 0.66970(12) 0.53288(10) 0.39850(9) 0.0398(4) Uani 1 1 d . . . . .
F31 F 0.41988(10) 0.27704(13) 0.56902(9) 0.0416(4) Uani 1 1 d . . . . .
F32 F 0.28435(9) 0.28022(12) 0.54044(9) 0.0386(3) Uani 1 1 d . . . . .
F33 F 0.36911(12) 0.14931(11) 0.56761(8) 0.0410(3) Uani 1 1 d . . . . .
F34 F 0.43565(12) 0.30728(12) 0.16646(9) 0.0437(4) Uani 1 1 d . . . . .
F35 F 0.29899(13) 0.32499(17) 0.25420(12) 0.0663(6) Uani 1 1 d . . . . .
F36 F 0.36396(15) 0.19013(12) 0.21990(10) 0.0505(4) Uani 1 1 d . . . . .
F37 F 0.77606(18) -0.06227(12) 0.62260(10) 0.0603(6) Uani 1 1 d . . . . .
F38 F 0.64055(13) -0.03062(11) 0.58881(11) 0.0545(5) Uani 1 1 d . . . . .
F39 F 0.76252(12) -0.11288(9) 0.52031(9) 0.0354(3) Uani 1 1 d . . . . .
C33 C 0.75453(12) 0.12362(11) 0.25168(9) 0.0118(3) Uani 1 1 d . . . . .
C34 C 0.85030(12) 0.12559(11) 0.20272(10) 0.0128(3) Uani 1 1 d . . . . .
H34 H 0.884720 0.174056 0.204488 0.015 Uiso 1 1 calc R U . . .
C35 C 0.89651(12) 0.05887(11) 0.15165(10) 0.0131(3) Uani 1 1 d . . . . .
C36 C 0.84929(13) -0.01412(11) 0.14782(10) 0.0148(3) Uani 1 1 d . . . . .
H36 H 0.880609 -0.059896 0.113151 0.018 Uiso 1 1 calc R U . . .
C37 C 0.75473(12) -0.01758(11) 0.19653(10) 0.0138(3) Uani 1 1 d . . . . .
C38 C 0.70804(12) 0.04975(11) 0.24746(10) 0.0134(3) Uani 1 1 d . . . . .
H38 H 0.643354 0.045276 0.279907 0.016 Uiso 1 1 calc R U . . .
C39 C 0.99770(13) 0.06645(12) 0.09844(10) 0.0159(3) Uani 1 1 d . . . . .
C40 C 0.70300(13) -0.09703(12) 0.19570(11) 0.0174(3) Uani 1 1 d . . . . .
C41 C 0.73093(12) 0.30509(11) 0.27029(10) 0.0126(3) Uani 1 1 d . . . . .
C42 C 0.75016(12) 0.33055(12) 0.18633(10) 0.0148(3) Uani 1 1 d . . . . .
H42 H 0.751817 0.285067 0.153394 0.018 Uiso 1 1 calc R U . . .
C43 C 0.76685(13) 0.42018(12) 0.14979(10) 0.0174(3) Uani 1 1 d . . . . .
C44 C 0.76491(13) 0.48942(12) 0.19524(11) 0.0187(3) Uani 1 1 d . . . . .
H44 H 0.777778 0.550272 0.170166 0.022 Uiso 1 1 calc R U . . .
C45 C 0.74350(13) 0.46641(12) 0.27850(11) 0.0167(3) Uani 1 1 d . . . . .
C46 C 0.72583(12) 0.37679(11) 0.31528(10) 0.0148(3) Uani 1 1 d . . . . .
H46 H 0.709837 0.363863 0.372553 0.018 Uiso 1 1 calc R U . . .
C47 C 0.78397(17) 0.44437(14) 0.06024(12) 0.0254(4) Uani 1 1 d . . . . .
C48 C 0.74155(15) 0.53794(13) 0.33049(12) 0.0226(4) Uani 1 1 d . . . . .
C49 C 0.58743(12) 0.21228(11) 0.34211(10) 0.0128(3) Uani 1 1 d . . . . .
C50 C 0.53163(12) 0.21696(12) 0.42190(10) 0.0149(3) Uani 1 1 d . . . . .
H50 H 0.563846 0.205902 0.463798 0.018 Uiso 1 1 calc R U . . .
C51 C 0.43006(13) 0.23740(13) 0.44175(11) 0.0176(3) Uani 1 1 d . . . . .
C52 C 0.38006(13) 0.25537(13) 0.38260(11) 0.0188(3) Uani 1 1 d . . . . .
H52 H 0.311023 0.270199 0.396029 0.023 Uiso 1 1 calc R U . . .
C53 C 0.43410(13) 0.25102(13) 0.30295(11) 0.0175(3) Uani 1 1 d . . . . .
C54 C 0.53514(12) 0.22909(12) 0.28318(10) 0.0154(3) Uani 1 1 d . . . . .
H54 H 0.569795 0.225356 0.228309 0.018 Uiso 1 1 calc R U . . .
C55 C 0.37609(15) 0.23639(16) 0.52934(12) 0.0262(4) Uani 1 1 d . . . . .
C56 C 0.38285(15) 0.26870(16) 0.23718(13) 0.0255(4) Uani 1 1 d . . . . .
C57 C 0.75556(12) 0.16356(11) 0.38986(10) 0.0128(3) Uani 1 1 d . . . . .
C58 C 0.72633(13) 0.08512(12) 0.44457(10) 0.0156(3) Uani 1 1 d . . . . .
H58 H 0.674602 0.057086 0.439237 0.019 Uiso 1 1 calc R U . . .
C59 C 0.77077(15) 0.04715(13) 0.50638(11) 0.0199(3) Uani 1 1 d . . . . .
C60 C 0.84712(15) 0.08530(14) 0.51639(12) 0.0237(4) Uani 1 1 d . . . . .
H60 H 0.877161 0.059784 0.558773 0.028 Uiso 1 1 calc R U . . .
C61 C 0.87778(14) 0.16184(14) 0.46234(11) 0.0207(3) Uani 1 1 d . . . . .
C62 C 0.83330(12) 0.20037(12) 0.40058(10) 0.0161(3) Uani 1 1 d . . . . .
H62 H 0.856291 0.253015 0.364759 0.019 Uiso 1 1 calc R U . . .
C63 C 0.73691(18) -0.03853(14) 0.56005(12) 0.0273(4) Uani 1 1 d . . . . .
C64 C 0.95914(17) 0.20562(18) 0.47126(13) 0.0346(5) Uani 1 1 d D . . . .
B B 0.70682(13) 0.20090(12) 0.31401(11) 0.0117(3) Uani 1 1 d . . . . .
F40 F 1.02691(17) 0.13570(19) 0.49709(18) 0.0429(7) Uani 0.659(4) 1 d D U P A 1
F41 F 1.0078(4) 0.2480(4) 0.4062(3) 0.0748(16) Uani 0.659(4) 1 d D U P A 1
F42 F 0.9311(2) 0.2515(3) 0.5337(3) 0.0715(12) Uani 0.659(4) 1 d D U P A 1
F40A F 0.9915(6) 0.1886(6) 0.5314(4) 0.0672(19) Uani 0.341(4) 1 d D U P A 2
F41A F 1.0319(6) 0.2158(6) 0.4024(5) 0.0496(18) Uani 0.341(4) 1 d D U P A 2
F42A F 0.9340(4) 0.3054(4) 0.4677(5) 0.0597(16) Uani 0.341(4) 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
Cu N1 2.0059(14) . ?
Cu N2 2.0179(14) . ?
Cu C31 2.024(2) . ?
Cu C32 2.0011(19) . ?
F1 C19 1.335(3) . ?
F2 C19 1.336(3) . ?
F3 C19 1.339(2) . ?
F4 C20 1.331(2) . ?
F5 C20 1.341(2) . ?
F6 C20 1.328(2) . ?
F7 C21 1.334(2) . ?
F8 C21 1.332(2) . ?
F9 C21 1.338(2) . ?
F10 C28 1.326(2) . ?
F11 C28 1.334(2) . ?
F12 C28 1.344(2) . ?
F13 C29 1.331(2) . ?
F14 C29 1.337(2) . ?
F15 C29 1.340(2) . ?
F16 C30 1.327(3) . ?
F17 C30 1.329(3) . ?
F18 C30 1.328(2) . ?
N1 C1 1.334(2) . ?
N1 C12 1.364(2) . ?
N2 C10 1.333(2) . ?
N2 C11 1.364(2) . ?
C1 C2 1.403(2) . ?
C1 C13 1.500(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(2) . ?
C4 C5 1.436(2) . ?
C4 C12 1.404(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.437(2) . ?
C7 C8 1.407(2) . ?
C7 C11 1.408(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(2) . ?
C10 C22 1.497(2) . ?
C11 C12 1.434(2) . ?
C13 C14 1.405(2) . ?
C13 C18 1.402(2) . ?
C14 C15 1.388(2) . ?
C14 C19 1.509(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 C17 1.388(2) . ?
C16 C20 1.505(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(2) . ?
C18 C21 1.512(2) . ?
C22 C23 1.401(2) . ?
C22 C27 1.404(2) . ?
C23 C24 1.390(2) . ?
C23 C28 1.517(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 C26 1.386(2) . ?
C25 C29 1.505(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(2) . ?
C27 C30 1.512(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.339(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1 C65 1.751(4) . ?
Cl2 C65 1.754(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
F19 C39 1.342(2) . ?
F20 C39 1.344(2) . ?
F21 C39 1.347(2) . ?
F22 C40 1.340(2) . ?
F23 C40 1.344(2) . ?
F24 C40 1.345(2) . ?
F25 C47 1.342(2) . ?
F26 C47 1.346(3) . ?
F27 C47 1.341(2) . ?
F28 C48 1.337(3) . ?
F29 C48 1.332(2) . ?
F30 C48 1.333(2) . ?
F31 C55 1.332(2) . ?
F32 C55 1.341(2) . ?
F33 C55 1.343(3) . ?
F34 C56 1.338(3) . ?
F35 C56 1.327(3) . ?
F36 C56 1.338(3) . ?
F37 C63 1.334(3) . ?
F38 C63 1.328(3) . ?
F39 C63 1.339(3) . ?
C33 C34 1.404(2) . ?
C33 C38 1.400(2) . ?
C33 B 1.637(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(2) . ?
C35 C36 1.393(2) . ?
C35 C39 1.501(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(2) . ?
C37 C38 1.398(2) . ?
C37 C40 1.502(2) . ?
C38 H38 0.9500 . ?
C41 C42 1.403(2) . ?
C41 C46 1.403(2) . ?
C41 B 1.637(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(2) . ?
C43 C44 1.391(3) . ?
C43 C47 1.496(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C45 C46 1.394(2) . ?
C45 C48 1.499(2) . ?
C46 H46 0.9500 . ?
C49 C50 1.400(2) . ?
C49 C54 1.406(2) . ?
C49 B 1.638(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(2) . ?
C51 C52 1.385(3) . ?
C51 C55 1.501(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 C54 1.391(2) . ?
C53 C56 1.498(3) . ?
C54 H54 0.9500 . ?
C57 C58 1.405(2) . ?
C57 C62 1.402(2) . ?
C57 B 1.638(2) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(2) . ?
C59 C60 1.390(3) . ?
C59 C63 1.499(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.384(3) . ?
C61 C62 1.394(2) . ?
C61 C64 1.495(3) . ?
C62 H62 0.9500 . ?
C64 F40 1.395(3) . ?
C64 F41 1.273(4) . ?
C64 F42 1.311(3) . ?
C64 F40A 1.236(5) . ?
C64 F41A 1.355(6) . ?
C64 F42A 1.443(5) . ?

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 Cu N2 83.59(6) . . ?
N1 Cu C31 119.27(7) . . ?
N2 Cu C31 156.84(8) . . ?
C32 Cu N1 157.04(7) . . ?
C32 Cu N2 118.89(7) . . ?
C32 Cu C31 38.86(9) . . ?
C1 N1 Cu 130.81(12) . . ?
C1 N1 C12 117.97(14) . . ?
C12 N1 Cu 111.21(11) . . ?
C10 N2 Cu 131.30(12) . . ?
C10 N2 C11 117.91(14) . . ?
C11 N2 Cu 110.78(11) . . ?
N1 C1 C2 122.51(15) . . ?
N1 C1 C13 117.46(14) . . ?
C2 C1 C13 120.01(15) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.61(16) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.42(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 123.15(16) . . ?
C12 C4 C3 117.33(15) . . ?
C12 C4 C5 119.52(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.87(16) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.78(15) . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 123.06(15) . . ?
C8 C7 C11 117.54(16) . . ?
C11 C7 C6 119.39(15) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.15(16) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.73(16) . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 122.58(16) . . ?
N2 C10 C22 118.32(15) . . ?
C9 C10 C22 119.09(15) . . ?
N2 C11 C7 123.01(15) . . ?
N2 C11 C12 117.27(14) . . ?
C7 C11 C12 119.71(15) . . ?
N1 C12 C4 123.15(15) . . ?
N1 C12 C11 117.15(14) . . ?
C4 C12 C11 119.70(15) . . ?
C14 C13 C1 121.42(15) . . ?
C18 C13 C1 120.49(15) . . ?
C18 C13 C14 118.05(15) . . ?
C13 C14 C19 120.04(16) . . ?
C15 C14 C13 121.07(16) . . ?
C15 C14 C19 118.88(16) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.61(16) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.68(16) . . ?
C15 C16 C20 119.46(16) . . ?
C17 C16 C20 119.81(16) . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.55(16) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C21 120.61(15) . . ?
C17 C18 C13 121.04(16) . . ?
C17 C18 C21 118.35(15) . . ?
F1 C19 F2 106.91(17) . . ?
F1 C19 F3 106.92(18) . . ?
F1 C19 C14 111.94(16) . . ?
F2 C19 F3 107.62(17) . . ?
F2 C19 C14 111.69(18) . . ?
F3 C19 C14 111.49(16) . . ?
F4 C20 F5 106.39(16) . . ?
F4 C20 C16 112.36(15) . . ?
F5 C20 C16 110.68(14) . . ?
F6 C20 F4 107.41(15) . . ?
F6 C20 F5 107.18(16) . . ?
F6 C20 C16 112.49(15) . . ?
F7 C21 F9 107.42(17) . . ?
F7 C21 C18 111.88(16) . . ?
F8 C21 F7 107.13(16) . . ?
F8 C21 F9 106.74(16) . . ?
F8 C21 C18 112.11(15) . . ?
F9 C21 C18 111.27(16) . . ?
C23 C22 C10 120.61(15) . . ?
C23 C22 C27 118.12(16) . . ?
C27 C22 C10 121.18(15) . . ?
C22 C23 C28 120.58(16) . . ?
C24 C23 C22 121.07(16) . . ?
C24 C23 C28 118.35(16) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.46(16) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.80(16) . . ?
C24 C25 C29 121.45(16) . . ?
C26 C25 C29 117.70(16) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.55(16) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C30 121.03(16) . . ?
C26 C27 C22 120.90(16) . . ?
C26 C27 C30 118.05(16) . . ?
F10 C28 F11 107.45(16) . . ?
F10 C28 F12 107.03(16) . . ?
F10 C28 C23 111.82(16) . . ?
F11 C28 F12 106.77(16) . . ?
F11 C28 C23 112.39(16) . . ?
F12 C28 C23 111.06(15) . . ?
F13 C29 F14 107.78(15) . . ?
F13 C29 F15 107.24(16) . . ?
F13 C29 C25 112.43(16) . . ?
F14 C29 F15 106.69(16) . . ?
F14 C29 C25 111.73(16) . . ?
F15 C29 C25 110.70(15) . . ?
F16 C30 F17 106.9(2) . . ?
F16 C30 F18 106.71(19) . . ?
F16 C30 C27 112.31(17) . . ?
F17 C30 C27 111.61(18) . . ?
F18 C30 F17 107.11(18) . . ?
F18 C30 C27 111.84(17) . . ?
Cu C31 H31A 116.7 . . ?
Cu C31 H31B 116.7 . . ?
H31A C31 H31B 113.7 . . ?
C32 C31 Cu 69.66(12) . . ?
C32 C31 H31A 116.7 . . ?
C32 C31 H31B 116.7 . . ?
Cu C32 H32A 116.4 . . ?
Cu C32 H32B 116.4 . . ?
C31 C32 Cu 71.47(12) . . ?
C31 C32 H32A 116.4 . . ?
C31 C32 H32B 116.4 . . ?
H32A C32 H32B 113.4 . . ?
Cl1 C65 Cl2 112.08(18) . . ?
Cl1 C65 H65A 109.2 . . ?
Cl1 C65 H65B 109.2 . . ?
Cl2 C65 H65A 109.2 . . ?
Cl2 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
C34 C33 B 119.58(14) . . ?
C38 C33 C34 116.33(14) . . ?
C38 C33 B 123.93(14) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 C33 122.18(15) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 120.90(15) . . ?
C34 C35 C39 119.83(15) . . ?
C36 C35 C39 119.25(15) . . ?
C35 C36 H36 121.2 . . ?
C37 C36 C35 117.63(15) . . ?
C37 C36 H36 121.2 . . ?
C36 C37 C38 121.50(15) . . ?
C36 C37 C40 118.91(15) . . ?
C38 C37 C40 119.57(15) . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.45(15) . . ?
C37 C38 H38 119.3 . . ?
F19 C39 F20 106.55(14) . . ?
F19 C39 F21 106.49(14) . . ?
F19 C39 C35 113.01(14) . . ?
F20 C39 F21 106.16(14) . . ?
F20 C39 C35 111.91(14) . . ?
F21 C39 C35 112.24(14) . . ?
F22 C40 F23 106.68(15) . . ?
F22 C40 F24 106.25(14) . . ?
F22 C40 C37 112.57(15) . . ?
F23 C40 F24 106.26(15) . . ?
F23 C40 C37 112.25(14) . . ?
F24 C40 C37 112.37(15) . . ?
C42 C41 B 122.36(14) . . ?
C46 C41 C42 115.72(15) . . ?
C46 C41 B 121.73(14) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.13(16) . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C44 121.23(16) . . ?
C42 C43 C47 119.94(16) . . ?
C44 C43 C47 118.80(16) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 C43 117.57(16) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 C46 121.24(16) . . ?
C44 C45 C48 119.91(16) . . ?
C46 C45 C48 118.84(16) . . ?
C41 C46 H46 119.0 . . ?
C45 C46 C41 122.03(16) . . ?
C45 C46 H46 119.0 . . ?
F25 C47 F26 106.63(18) . . ?
F25 C47 C43 112.96(16) . . ?
F26 C47 C43 111.87(18) . . ?
F27 C47 F25 106.57(18) . . ?
F27 C47 F26 105.95(16) . . ?
F27 C47 C43 112.37(17) . . ?
F28 C48 C45 111.91(16) . . ?
F29 C48 F28 105.97(17) . . ?
F29 C48 F30 106.91(17) . . ?
F29 C48 C45 113.20(17) . . ?
F30 C48 F28 106.00(18) . . ?
F30 C48 C45 112.33(15) . . ?
C50 C49 C54 116.06(15) . . ?
C50 C49 B 124.00(14) . . ?
C54 C49 B 119.53(14) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 121.96(16) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C55 118.15(16) . . ?
C52 C51 C50 121.06(16) . . ?
C52 C51 C55 120.76(16) . . ?
C51 C52 H52 121.1 . . ?
C51 C52 C53 117.89(16) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C54 121.16(16) . . ?
C52 C53 C56 119.67(16) . . ?
C54 C53 C56 119.17(17) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 C49 121.84(16) . . ?
C53 C54 H54 119.1 . . ?
F31 C55 F32 106.78(17) . . ?
F31 C55 F33 106.66(19) . . ?
F31 C55 C51 112.13(17) . . ?
F32 C55 F33 106.04(17) . . ?
F32 C55 C51 112.85(18) . . ?
F33 C55 C51 111.93(17) . . ?
F34 C56 C53 113.38(16) . . ?
F35 C56 F34 105.9(2) . . ?
F35 C56 F36 107.4(2) . . ?
F35 C56 C53 113.26(18) . . ?
F36 C56 F34 103.79(18) . . ?
F36 C56 C53 112.44(18) . . ?
C58 C57 B 120.32(14) . . ?
C62 C57 C58 115.81(15) . . ?
C62 C57 B 123.61(14) . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.12(16) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C63 118.28(18) . . ?
C60 C59 C58 121.11(17) . . ?
C60 C59 C63 120.56(17) . . ?
C59 C60 H60 121.2 . . ?
C61 C60 C59 117.57(17) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 C62 121.55(17) . . ?
C60 C61 C64 119.38(18) . . ?
C62 C61 C64 119.05(18) . . ?
C57 C62 H62 119.1 . . ?
C61 C62 C57 121.82(17) . . ?
C61 C62 H62 119.1 . . ?
F37 C63 F39 105.10(18) . . ?
F37 C63 C59 113.05(19) . . ?
F38 C63 F37 107.9(2) . . ?
F38 C63 F39 105.96(19) . . ?
F38 C63 C59 112.80(18) . . ?
F39 C63 C59 111.48(17) . . ?
F40 C64 C61 108.8(2) . . ?
F41 C64 C61 114.9(3) . . ?
F41 C64 F40 104.9(3) . . ?
F41 C64 F42 115.6(4) . . ?
F42 C64 C61 111.5(2) . . ?
F42 C64 F40 99.4(3) . . ?
F40A C64 C61 124.3(3) . . ?
F40A C64 F41A 111.1(6) . . ?
F40A C64 F42A 99.8(5) . . ?
F41A C64 C61 113.5(5) . . ?
F41A C64 F42A 90.8(4) . . ?
F42A C64 C61 111.1(2) . . ?
C33 B C41 111.02(13) . . ?
C33 B C49 112.67(13) . . ?
C33 B C57 104.23(12) . . ?
C41 B C49 103.93(12) . . ?
C41 B C57 112.63(13) . . ?
C49 B C57 112.60(13) . . ?

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
Cu N1 C1 C2 179.69(13) . . . . ?
Cu N1 C1 C13 1.1(2) . . . . ?
Cu N1 C12 C4 -179.64(13) . . . . ?
Cu N1 C12 C11 -0.44(18) . . . . ?
Cu N2 C10 C9 -176.39(13) . . . . ?
Cu N2 C10 C22 4.8(2) . . . . ?
Cu N2 C11 C7 178.30(13) . . . . ?
Cu N2 C11 C12 -0.89(18) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
N1 C1 C13 C14 -90.4(2) . . . . ?
N1 C1 C13 C18 92.0(2) . . . . ?
N2 C10 C22 C23 85.6(2) . . . . ?
N2 C10 C22 C27 -98.0(2) . . . . ?
N2 C11 C12 N1 0.9(2) . . . . ?
N2 C11 C12 C4 -179.85(15) . . . . ?
C1 N1 C12 C4 -0.9(2) . . . . ?
C1 N1 C12 C11 178.26(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C13 C14 C15 -177.31(16) . . . . ?
C1 C13 C14 C19 1.4(3) . . . . ?
C1 C13 C18 C17 176.83(15) . . . . ?
C1 C13 C18 C21 -2.8(2) . . . . ?
C2 C1 C13 C14 91.0(2) . . . . ?
C2 C1 C13 C18 -86.7(2) . . . . ?
C2 C3 C4 C5 -179.19(17) . . . . ?
C2 C3 C4 C12 0.4(3) . . . . ?
C3 C4 C5 C6 178.36(17) . . . . ?
C3 C4 C12 N1 0.1(2) . . . . ?
C3 C4 C12 C11 -179.05(15) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C4 C12 N1 179.69(15) . . . . ?
C5 C4 C12 C11 0.5(2) . . . . ?
C5 C6 C7 C8 -178.09(17) . . . . ?
C5 C6 C7 C11 1.1(3) . . . . ?
C6 C7 C8 C9 -178.43(17) . . . . ?
C6 C7 C11 N2 179.10(15) . . . . ?
C6 C7 C11 C12 -1.7(2) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C7 C11 C12 N1 -178.29(15) . . . . ?
C7 C11 C12 C4 0.9(2) . . . . ?
C8 C7 C11 N2 -1.7(2) . . . . ?
C8 C7 C11 C12 177.50(15) . . . . ?
C8 C9 C10 N2 -1.6(3) . . . . ?
C8 C9 C10 C22 177.27(17) . . . . ?
C9 C10 C22 C23 -93.3(2) . . . . ?
C9 C10 C22 C27 83.1(2) . . . . ?
C10 N2 C11 C7 -0.6(2) . . . . ?
C10 N2 C11 C12 -179.83(15) . . . . ?
C10 C22 C23 C24 173.55(16) . . . . ?
C10 C22 C23 C28 -6.7(2) . . . . ?
C10 C22 C27 C26 -173.98(16) . . . . ?
C10 C22 C27 C30 4.2(3) . . . . ?
C11 N2 C10 C9 2.3(3) . . . . ?
C11 N2 C10 C22 -176.55(15) . . . . ?
C11 C7 C8 C9 2.4(3) . . . . ?
C12 N1 C1 C2 1.3(2) . . . . ?
C12 N1 C1 C13 -177.32(14) . . . . ?
C12 C4 C5 C6 -1.2(3) . . . . ?
C13 C1 C2 C3 177.74(17) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C19 F1 56.2(2) . . . . ?
C13 C14 C19 F2 -63.7(2) . . . . ?
C13 C14 C19 F3 175.87(17) . . . . ?
C13 C18 C21 F7 -54.9(2) . . . . ?
C13 C18 C21 F8 -175.30(16) . . . . ?
C13 C18 C21 F9 65.2(2) . . . . ?
C14 C13 C18 C17 -0.9(2) . . . . ?
C14 C13 C18 C21 179.50(16) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C14 C15 C16 C20 176.70(16) . . . . ?
C15 C14 C19 F1 -125.12(19) . . . . ?
C15 C14 C19 F2 115.0(2) . . . . ?
C15 C14 C19 F3 -5.4(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C20 F4 36.8(2) . . . . ?
C15 C16 C20 F5 -82.0(2) . . . . ?
C15 C16 C20 F6 158.12(17) . . . . ?
C16 C17 C18 C13 0.7(2) . . . . ?
C16 C17 C18 C21 -179.69(16) . . . . ?
C17 C16 C20 F4 -146.00(17) . . . . ?
C17 C16 C20 F5 95.2(2) . . . . ?
C17 C16 C20 F6 -24.6(2) . . . . ?
C17 C18 C21 F7 125.47(18) . . . . ?
C17 C18 C21 F8 5.1(2) . . . . ?
C17 C18 C21 F9 -114.36(19) . . . . ?
C18 C13 C14 C15 0.4(3) . . . . ?
C18 C13 C14 C19 179.10(17) . . . . ?
C19 C14 C15 C16 -178.42(17) . . . . ?
C20 C16 C17 C18 -177.18(15) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C22 C23 C28 F10 175.69(16) . . . . ?
C22 C23 C28 F11 54.7(2) . . . . ?
C22 C23 C28 F12 -64.8(2) . . . . ?
C22 C27 C30 F16 49.7(3) . . . . ?
C22 C27 C30 F17 -70.3(2) . . . . ?
C22 C27 C30 F18 169.70(18) . . . . ?
C23 C22 C27 C26 2.5(3) . . . . ?
C23 C22 C27 C30 -179.36(17) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C23 C24 C25 C29 -175.16(16) . . . . ?
C24 C23 C28 F10 -4.5(2) . . . . ?
C24 C23 C28 F11 -125.49(18) . . . . ?
C24 C23 C28 F12 114.96(18) . . . . ?
C24 C25 C26 C27 -2.7(3) . . . . ?
C24 C25 C29 F13 -2.8(2) . . . . ?
C24 C25 C29 F14 -124.19(18) . . . . ?
C24 C25 C29 F15 117.07(19) . . . . ?
C25 C26 C27 C22 0.3(3) . . . . ?
C25 C26 C27 C30 -177.95(17) . . . . ?
C26 C25 C29 F13 179.70(16) . . . . ?
C26 C25 C29 F14 58.4(2) . . . . ?
C26 C25 C29 F15 -60.4(2) . . . . ?
C26 C27 C30 F16 -132.0(2) . . . . ?
C26 C27 C30 F17 107.9(2) . . . . ?
C26 C27 C30 F18 -12.1(3) . . . . ?
C27 C22 C23 C24 -2.9(2) . . . . ?
C27 C22 C23 C28 176.83(16) . . . . ?
C28 C23 C24 C25 -179.14(16) . . . . ?
C29 C25 C26 C27 174.81(16) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C33 C34 C35 C39 177.79(15) . . . . ?
C34 C33 C38 C37 -0.6(2) . . . . ?
C34 C33 B C41 44.0(2) . . . . ?
C34 C33 B C49 160.08(14) . . . . ?
C34 C33 B C57 -77.55(17) . . . . ?
C34 C35 C36 C37 0.2(2) . . . . ?
C34 C35 C39 F19 16.5(2) . . . . ?
C34 C35 C39 F20 -103.84(18) . . . . ?
C34 C35 C39 F21 136.92(16) . . . . ?
C35 C36 C37 C38 0.3(2) . . . . ?
C35 C36 C37 C40 -178.12(15) . . . . ?
C36 C35 C39 F19 -164.93(15) . . . . ?
C36 C35 C39 F20 74.8(2) . . . . ?
C36 C35 C39 F21 -44.5(2) . . . . ?
C36 C37 C38 C33 0.0(3) . . . . ?
C36 C37 C40 F22 -29.4(2) . . . . ?
C36 C37 C40 F23 -149.80(16) . . . . ?
C36 C37 C40 F24 90.50(19) . . . . ?
C38 C33 C34 C35 1.0(2) . . . . ?
C38 C33 B C41 -140.75(15) . . . . ?
C38 C33 B C49 -24.6(2) . . . . ?
C38 C33 B C57 97.73(17) . . . . ?
C38 C37 C40 F22 152.18(16) . . . . ?
C38 C37 C40 F23 31.8(2) . . . . ?
C38 C37 C40 F24 -87.91(19) . . . . ?
C39 C35 C36 C37 -178.45(15) . . . . ?
C40 C37 C38 C33 178.32(15) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C41 C42 C43 C47 -178.13(17) . . . . ?
C42 C41 C46 C45 -3.0(2) . . . . ?
C42 C41 B C33 25.5(2) . . . . ?
C42 C41 B C49 -95.83(17) . . . . ?
C42 C41 B C57 142.00(15) . . . . ?
C42 C43 C44 C45 -1.5(3) . . . . ?
C42 C43 C47 F25 -18.5(3) . . . . ?
C42 C43 C47 F26 101.8(2) . . . . ?
C42 C43 C47 F27 -139.15(18) . . . . ?
C43 C44 C45 C46 0.8(3) . . . . ?
C43 C44 C45 C48 179.28(17) . . . . ?
C44 C43 C47 F25 163.51(18) . . . . ?
C44 C43 C47 F26 -76.2(2) . . . . ?
C44 C43 C47 F27 42.9(3) . . . . ?
C44 C45 C46 C41 1.5(3) . . . . ?
C44 C45 C48 F28 -99.7(2) . . . . ?
C44 C45 C48 F29 20.0(3) . . . . ?
C44 C45 C48 F30 141.23(19) . . . . ?
C46 C41 C42 C43 2.4(2) . . . . ?
C46 C41 B C33 -159.72(15) . . . . ?
C46 C41 B C49 78.90(18) . . . . ?
C46 C41 B C57 -43.3(2) . . . . ?
C46 C45 C48 F28 78.8(2) . . . . ?
C46 C45 C48 F29 -161.49(18) . . . . ?
C46 C45 C48 F30 -40.3(3) . . . . ?
C47 C43 C44 C45 176.48(17) . . . . ?
C48 C45 C46 C41 -176.97(16) . . . . ?
C49 C50 C51 C52 -1.0(3) . . . . ?
C49 C50 C51 C55 177.12(17) . . . . ?
C50 C49 C54 C53 1.3(2) . . . . ?
C50 C49 B C33 135.33(16) . . . . ?
C50 C49 B C41 -104.40(17) . . . . ?
C50 C49 B C57 17.8(2) . . . . ?
C50 C51 C52 C53 1.0(3) . . . . ?
C50 C51 C55 F31 42.6(3) . . . . ?
C50 C51 C55 F32 163.22(17) . . . . ?
C50 C51 C55 F33 -77.2(2) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C51 C52 C53 C56 179.18(17) . . . . ?
C52 C51 C55 F31 -139.33(19) . . . . ?
C52 C51 C55 F32 -18.7(3) . . . . ?
C52 C51 C55 F33 100.8(2) . . . . ?
C52 C53 C54 C49 -1.4(3) . . . . ?
C52 C53 C56 F34 148.82(19) . . . . ?
C52 C53 C56 F35 28.1(3) . . . . ?
C52 C53 C56 F36 -93.8(2) . . . . ?
C54 C49 C50 C51 -0.2(2) . . . . ?
C54 C49 B C33 -52.27(19) . . . . ?
C54 C49 B C41 68.01(18) . . . . ?
C54 C49 B C57 -169.80(14) . . . . ?
C54 C53 C56 F34 -32.2(3) . . . . ?
C54 C53 C56 F35 -152.9(2) . . . . ?
C54 C53 C56 F36 85.2(2) . . . . ?
C55 C51 C52 C53 -177.08(18) . . . . ?
C56 C53 C54 C49 179.63(17) . . . . ?
C57 C58 C59 C60 -0.4(3) . . . . ?
C57 C58 C59 C63 -177.95(17) . . . . ?
C58 C57 C62 C61 -0.7(2) . . . . ?
C58 C57 B C33 -72.88(18) . . . . ?
C58 C57 B C41 166.68(14) . . . . ?
C58 C57 B C49 49.5(2) . . . . ?
C58 C59 C60 C61 -0.5(3) . . . . ?
C58 C59 C63 F37 -172.52(19) . . . . ?
C58 C59 C63 F38 -49.7(3) . . . . ?
C58 C59 C63 F39 69.3(2) . . . . ?
C59 C60 C61 C62 0.8(3) . . . . ?
C59 C60 C61 C64 179.50(19) . . . . ?
C60 C59 C63 F37 9.9(3) . . . . ?
C60 C59 C63 F38 132.7(2) . . . . ?
C60 C59 C63 F39 -108.2(2) . . . . ?
C60 C61 C62 C57 -0.2(3) . . . . ?
C60 C61 C64 F40 36.3(3) . . . . ?
C60 C61 C64 F41 153.5(4) . . . . ?
C60 C61 C64 F42 -72.4(3) . . . . ?
C60 C61 C64 F40A -12.5(6) . . . . ?
C60 C61 C64 F41A 127.9(4) . . . . ?
C60 C61 C64 F42A -131.5(4) . . . . ?
C62 C57 C58 C59 1.0(2) . . . . ?
C62 C57 B C33 101.01(17) . . . . ?
C62 C57 B C41 -19.4(2) . . . . ?
C62 C57 B C49 -136.56(16) . . . . ?
C62 C61 C64 F40 -145.0(2) . . . . ?
C62 C61 C64 F41 -27.7(4) . . . . ?
C62 C61 C64 F42 106.4(3) . . . . ?
C62 C61 C64 F40A 166.2(6) . . . . ?
C62 C61 C64 F41A -53.3(5) . . . . ?
C62 C61 C64 F42A 47.3(4) . . . . ?
C63 C59 C60 C61 177.00(18) . . . . ?
C64 C61 C62 C57 -178.90(18) . . . . ?
B C33 C34 C35 176.61(15) . . . . ?
B C33 C38 C37 -175.98(15) . . . . ?
B C41 C42 C43 177.44(16) . . . . ?
B C41 C46 C45 -178.10(15) . . . . ?
B C49 C50 C51 172.46(15) . . . . ?
B C49 C54 C53 -171.67(15) . . . . ?
B C57 C58 C59 175.31(16) . . . . ?
B C57 C62 C61 -174.83(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_hrd64_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334611'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2024-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 Au N2, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C45 H58 Au Cl2 F6 N2 Sb'
_chemical_formula_weight         1130.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_vrf_PLAT910_hrd64_0m_a          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: These reflections are partially obstructured by the hardware.
;
_vrf_PLAT973_hrd64_0m_a          
;
PROBLEM: Check Calcd Positive Resid. Density on       Sb1       1.67 eA-3  
RESPONSE: This represent residual density, 0.86 A from Sb, perhaps as a 
very minor disorder, which is not unusual. The structure is already of high 
quality.
;
_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   30.8326(8)
_cell_length_b                   22.8905(6)
_cell_length_c                   13.0504(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9210.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9376
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.25
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0653 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8853.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            165465
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         2.664
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'PHOTON II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                29281
_reflns_number_total             30564
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.489(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1052
_refine_ls_number_reflns         30564
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0216
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+8.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0444
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.511(2)
 0.489(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C19(H19), C22(H22), C25(H25), C34(H34), C37(H37), C40(H40), C63(H63),
 C66(H66), C69(H69), C78(H78), C81(H81), C84(H84)
3.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C15(H15), C17(H17), C30(H30),
 C32(H32), C46(H46), C47(H47), C49(H49), C50(H50), C52(H52), C53(H53), C59(H59),
  C61(H61), C74(H74), C76(H76)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C67(H67A,H67B,
 H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C),
 C85(H85A,H85B,H85C), C86(H86A,H86B,H86C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.36127(2) 0.06834(2) 0.34753(2) 0.01347(2) Uani 1 1 d . . . . .
N1 N 0.40201(9) 0.00236(11) 0.2702(2) 0.0108(5) Uani 1 1 d . . . . .
N2 N 0.33229(9) -0.01657(12) 0.3912(2) 0.0110(5) Uani 1 1 d . . . . .
C1 C 0.43690(10) 0.01319(13) 0.2134(2) 0.0121(6) Uani 1 1 d . . . . .
C2 C 0.46195(12) -0.03265(15) 0.1721(3) 0.0178(7) Uani 1 1 d . . . . .
H2 H 0.487610 -0.024166 0.134657 0.021 Uiso 1 1 calc R U . . .
C3 C 0.44917(12) -0.08978(15) 0.1862(3) 0.0178(7) Uani 1 1 d . . . . .
H3 H 0.465624 -0.120761 0.157264 0.021 Uiso 1 1 calc R U . . .
C4 C 0.41165(11) -0.10195(14) 0.2435(3) 0.0147(6) Uani 1 1 d . . . . .
C5 C 0.39502(12) -0.15992(14) 0.2593(3) 0.0175(6) Uani 1 1 d . . . . .
H5 H 0.409526 -0.192340 0.229491 0.021 Uiso 1 1 calc R U . . .
C6 C 0.35906(12) -0.16881(14) 0.3160(3) 0.0182(7) Uani 1 1 d . . . . .
H6 H 0.348676 -0.207498 0.325597 0.022 Uiso 1 1 calc R U . . .
C7 C 0.33615(10) -0.12100(13) 0.3622(2) 0.0133(6) Uani 1 1 d . . . . .
C8 C 0.29858(12) -0.12771(15) 0.4218(3) 0.0184(7) Uani 1 1 d . . . . .
H8 H 0.286405 -0.165391 0.431984 0.022 Uiso 1 1 calc R U . . .
C9 C 0.27952(11) -0.07945(14) 0.4652(3) 0.0161(6) Uani 1 1 d . . . . .
H9 H 0.254108 -0.083866 0.505678 0.019 Uiso 1 1 calc R U . . .
C10 C 0.29734(10) -0.02364(13) 0.4503(2) 0.0130(6) Uani 1 1 d . . . . .
C11 C 0.38941(10) -0.05398(13) 0.2860(2) 0.0120(6) Uani 1 1 d . . . . .
C12 C 0.35172(9) -0.06387(13) 0.3479(3) 0.0125(5) Uani 1 1 d . . . . .
C13 C 0.44764(11) 0.07557(13) 0.1921(3) 0.0131(6) Uani 1 1 d . . . . .
C14 C 0.47495(12) 0.10722(14) 0.2570(3) 0.0152(6) Uani 1 1 d . . . . .
C15 C 0.48174(11) 0.16666(14) 0.2374(3) 0.0160(6) Uani 1 1 d . . . . .
H15 H 0.500536 0.188312 0.280847 0.019 Uiso 1 1 calc R U . . .
C16 C 0.46145(11) 0.19478(14) 0.1555(3) 0.0150(6) Uani 1 1 d . . . . .
C17 C 0.43541(11) 0.16181(14) 0.0905(3) 0.0146(6) Uani 1 1 d . . . . .
H17 H 0.421917 0.180394 0.033779 0.018 Uiso 1 1 calc R U . . .
C18 C 0.42852(11) 0.10229(14) 0.1062(3) 0.0140(6) Uani 1 1 d . . . . .
C19 C 0.49627(13) 0.07846(14) 0.3494(3) 0.0229(7) Uani 1 1 d . . . . .
H19 H 0.486557 0.036788 0.351241 0.028 Uiso 1 1 calc R U . . .
C20 C 0.54558(14) 0.07854(17) 0.3407(4) 0.0330(10) Uani 1 1 d . . . . .
H20A H 0.554324 0.055854 0.280499 0.049 Uiso 1 1 calc R U . . .
H20B H 0.558166 0.061020 0.402454 0.049 Uiso 1 1 calc R U . . .
H20C H 0.555938 0.118817 0.333663 0.049 Uiso 1 1 calc R U . . .
C21 C 0.48075(15) 0.10763(19) 0.4486(3) 0.0300(9) Uani 1 1 d . . . . .
H21A H 0.489407 0.148825 0.448527 0.045 Uiso 1 1 calc R U . . .
H21B H 0.493824 0.087843 0.507581 0.045 Uiso 1 1 calc R U . . .
H21C H 0.449085 0.104880 0.453067 0.045 Uiso 1 1 calc R U . . .
C22 C 0.46708(12) 0.25963(14) 0.1380(3) 0.0200(7) Uani 1 1 d . . . . .
H22 H 0.451483 0.269639 0.073205 0.024 Uiso 1 1 calc R U . . .
C23 C 0.51448(15) 0.27593(18) 0.1230(4) 0.0366(11) Uani 1 1 d . . . . .
H23A H 0.530711 0.267238 0.185785 0.055 Uiso 1 1 calc R U . . .
H23B H 0.516711 0.317727 0.107677 0.055 Uiso 1 1 calc R U . . .
H23C H 0.526556 0.253325 0.066013 0.055 Uiso 1 1 calc R U . . .
C24 C 0.44654(19) 0.29491(18) 0.2231(4) 0.0420(12) Uani 1 1 d . . . . .
H24A H 0.415620 0.285341 0.227670 0.063 Uiso 1 1 calc R U . . .
H24B H 0.449914 0.336657 0.208403 0.063 Uiso 1 1 calc R U . . .
H24C H 0.460758 0.285624 0.288205 0.063 Uiso 1 1 calc R U . . .
C25 C 0.39991(12) 0.06814(15) 0.0322(3) 0.0191(7) Uani 1 1 d . . . . .
H25 H 0.405557 0.025636 0.043851 0.023 Uiso 1 1 calc R U . . .
C26 C 0.35180(13) 0.07940(18) 0.0550(5) 0.0297(8) Uani 1 1 d . . . . .
H26A H 0.344718 0.064589 0.123414 0.045 Uiso 1 1 calc R U . . .
H26B H 0.333918 0.059324 0.003827 0.045 Uiso 1 1 calc R U . . .
H26C H 0.346023 0.121469 0.052180 0.045 Uiso 1 1 calc R U . . .
C27 C 0.41050(17) 0.0815(2) -0.0799(3) 0.0346(10) Uani 1 1 d . . . . .
H27A H 0.401335 0.121431 -0.096216 0.052 Uiso 1 1 calc R U . . .
H27B H 0.395134 0.053887 -0.124272 0.052 Uiso 1 1 calc R U . . .
H27C H 0.441819 0.077785 -0.090881 0.052 Uiso 1 1 calc R U . . .
C28 C 0.27996(10) 0.02864(14) 0.5044(3) 0.0133(6) Uani 1 1 d . . . . .
C29 C 0.30056(11) 0.04629(14) 0.5952(3) 0.0145(6) Uani 1 1 d . . . . .
C30 C 0.28384(11) 0.09429(15) 0.6478(3) 0.0175(6) Uani 1 1 d . . . . .
H30 H 0.297496 0.106339 0.709566 0.021 Uiso 1 1 calc R U . . .
C31 C 0.24813(12) 0.12488(15) 0.6133(3) 0.0187(7) Uani 1 1 d . . . . .
C32 C 0.22859(11) 0.10697(16) 0.5214(3) 0.0190(7) Uani 1 1 d . . . . .
H32 H 0.204587 0.128460 0.495610 0.023 Uiso 1 1 calc R U . . .
C33 C 0.24335(11) 0.05861(15) 0.4668(3) 0.0175(6) Uani 1 1 d . . . . .
C34 C 0.33955(11) 0.01411(16) 0.6388(3) 0.0176(6) Uani 1 1 d . . . . .
H34 H 0.346845 -0.018575 0.590979 0.021 Uiso 1 1 calc R U . . .
C35 C 0.37931(12) 0.05436(19) 0.6458(3) 0.0251(8) Uani 1 1 d . . . . .
H35A H 0.386743 0.068700 0.577283 0.038 Uiso 1 1 calc R U . . .
H35B H 0.403885 0.032501 0.674060 0.038 Uiso 1 1 calc R U . . .
H35C H 0.372653 0.087540 0.690584 0.038 Uiso 1 1 calc R U . . .
C36 C 0.32909(12) -0.01265(18) 0.7440(3) 0.0227(8) Uani 1 1 d . . . . .
H36A H 0.322909 0.018654 0.793079 0.034 Uiso 1 1 calc R U . . .
H36B H 0.353984 -0.035481 0.767959 0.034 Uiso 1 1 calc R U . . .
H36C H 0.303701 -0.038176 0.737925 0.034 Uiso 1 1 calc R U . . .
C37 C 0.23016(13) 0.17537(17) 0.6763(3) 0.0261(8) Uani 1 1 d . . . . .
H37 H 0.247007 0.176730 0.741763 0.031 Uiso 1 1 calc R U . . .
C38 C 0.23735(18) 0.23355(18) 0.6218(4) 0.0386(11) Uani 1 1 d . . . . .
H38A H 0.268242 0.238211 0.606184 0.058 Uiso 1 1 calc R U . . .
H38B H 0.227809 0.265579 0.666249 0.058 Uiso 1 1 calc R U . . .
H38C H 0.220608 0.234211 0.557986 0.058 Uiso 1 1 calc R U . . .
C39 C 0.18273(16) 0.1650(2) 0.7047(4) 0.0361(10) Uani 1 1 d . . . . .
H39A H 0.165029 0.164703 0.642309 0.054 Uiso 1 1 calc R U . . .
H39B H 0.172763 0.196292 0.750168 0.054 Uiso 1 1 calc R U . . .
H39C H 0.179971 0.127313 0.739727 0.054 Uiso 1 1 calc R U . . .
C40 C 0.22067(12) 0.03790(17) 0.3697(3) 0.0212(7) Uani 1 1 d . . . . .
H40 H 0.223318 -0.005623 0.367370 0.025 Uiso 1 1 calc R U . . .
C41 C 0.24199(14) 0.06197(19) 0.2729(3) 0.0280(9) Uani 1 1 d . . . . .
H41A H 0.238536 0.104512 0.270952 0.042 Uiso 1 1 calc R U . . .
H41B H 0.228180 0.044669 0.212462 0.042 Uiso 1 1 calc R U . . .
H41C H 0.272930 0.052167 0.273180 0.042 Uiso 1 1 calc R U . . .
C42 C 0.17205(13) 0.0527(2) 0.3690(3) 0.0302(9) Uani 1 1 d . . . . .
H42A H 0.158706 0.038905 0.432733 0.045 Uiso 1 1 calc R U . . .
H42B H 0.158133 0.033482 0.310483 0.045 Uiso 1 1 calc R U . . .
H42C H 0.168307 0.095067 0.363315 0.045 Uiso 1 1 calc R U . . .
C43 C 0.36922(14) 0.15939(15) 0.3291(4) 0.0281(9) Uani 1 1 d . . . . .
H43A H 0.396231 0.176585 0.356918 0.034 Uiso 1 1 calc R U . . .
H43B H 0.360388 0.176046 0.262300 0.034 Uiso 1 1 calc R U . . .
C44 C 0.33589(14) 0.14803(15) 0.3998(3) 0.0251(8) Uani 1 1 d . . . . .
H44A H 0.306041 0.157720 0.377602 0.030 Uiso 1 1 calc R U . . .
H44B H 0.341856 0.158259 0.472146 0.030 Uiso 1 1 calc R U . . .
Au2 Au 0.35704(2) 0.41845(2) 0.55663(2) 0.01330(2) Uani 1 1 d . . . . .
N3 N 0.32527(9) 0.50046(12) 0.5093(2) 0.0121(5) Uani 1 1 d . . . . .
N4 N 0.39523(9) 0.48847(12) 0.6315(2) 0.0127(5) Uani 1 1 d . . . . .
C45 C 0.29087(10) 0.50403(13) 0.4482(3) 0.0138(6) Uani 1 1 d . . . . .
C46 C 0.27129(11) 0.55827(15) 0.4281(3) 0.0183(7) Uani 1 1 d . . . . .
H46 H 0.246752 0.560273 0.384255 0.022 Uiso 1 1 calc R U . . .
C47 C 0.28746(12) 0.60845(14) 0.4716(3) 0.0190(7) Uani 1 1 d . . . . .
H47 H 0.274142 0.645075 0.458086 0.023 Uiso 1 1 calc R U . . .
C48 C 0.32399(11) 0.60509(14) 0.5364(3) 0.0157(6) Uani 1 1 d . . . . .
C49 C 0.34253(12) 0.65455(15) 0.5870(3) 0.0198(7) Uani 1 1 d . . . . .
H49 H 0.330001 0.692038 0.577051 0.024 Uiso 1 1 calc R U . . .
C50 C 0.37751(12) 0.64905(14) 0.6485(3) 0.0197(7) Uani 1 1 d . . . . .
H50 H 0.388982 0.682517 0.681991 0.024 Uiso 1 1 calc R U . . .
C51 C 0.39748(11) 0.59314(14) 0.6639(3) 0.0161(6) Uani 1 1 d . . . . .
C52 C 0.43422(12) 0.58434(15) 0.7261(3) 0.0195(7) Uani 1 1 d . . . . .
H52 H 0.447433 0.616410 0.760167 0.023 Uiso 1 1 calc R U . . .
C53 C 0.45084(12) 0.52883(15) 0.7372(3) 0.0196(7) Uani 1 1 d . . . . .
H53 H 0.476262 0.522832 0.776946 0.024 Uiso 1 1 calc R U . . .
C54 C 0.43032(11) 0.48084(14) 0.6897(3) 0.0147(6) Uani 1 1 d . . . . .
C55 C 0.34211(9) 0.54955(12) 0.5528(3) 0.0122(5) Uani 1 1 d . . . . .
C56 C 0.37942(11) 0.54348(13) 0.6168(2) 0.0127(6) Uani 1 1 d . . . . .
C57 C 0.27479(11) 0.44974(14) 0.3991(3) 0.0148(6) Uani 1 1 d . . . . .
C58 C 0.23947(12) 0.41885(14) 0.4406(3) 0.0163(7) Uani 1 1 d . . . . .
C59 C 0.22573(12) 0.36777(15) 0.3910(3) 0.0212(7) Uani 1 1 d . . . . .
H59 H 0.202503 0.345824 0.419430 0.025 Uiso 1 1 calc R U . . .
C60 C 0.24540(13) 0.34844(16) 0.3009(3) 0.0241(8) Uani 1 1 d . . . . .
C61 C 0.27963(12) 0.37991(16) 0.2613(3) 0.0223(7) Uani 1 1 d . . . . .
H61 H 0.293035 0.366805 0.199965 0.027 Uiso 1 1 calc R U . . .
C62 C 0.29521(11) 0.43039(15) 0.3086(3) 0.0170(6) Uani 1 1 d . . . . .
C63 C 0.21731(12) 0.44013(16) 0.5384(3) 0.0209(7) Uani 1 1 d . . . . .
H63 H 0.220914 0.483517 0.541333 0.025 Uiso 1 1 calc R U . . .
C64 C 0.23847(15) 0.41481(18) 0.6342(3) 0.0272(9) Uani 1 1 d . . . . .
H64A H 0.268957 0.426831 0.636951 0.041 Uiso 1 1 calc R U . . .
H64B H 0.236744 0.372081 0.632149 0.041 Uiso 1 1 calc R U . . .
H64C H 0.223314 0.429257 0.695184 0.041 Uiso 1 1 calc R U . . .
C65 C 0.16843(13) 0.4273(2) 0.5382(4) 0.0324(10) Uani 1 1 d . . . . .
H65A H 0.163695 0.385290 0.547078 0.049 Uiso 1 1 calc R U . . .
H65B H 0.155860 0.439939 0.472873 0.049 Uiso 1 1 calc R U . . .
H65C H 0.154520 0.448562 0.594523 0.049 Uiso 1 1 calc R U . . .
C66 C 0.22780(14) 0.29599(17) 0.2424(4) 0.0291(9) Uani 1 1 d . . . . .
H66 H 0.248335 0.288815 0.184411 0.035 Uiso 1 1 calc R U . . .
C67 C 0.18473(15) 0.31160(18) 0.1946(3) 0.0308(9) Uani 1 1 d . . . . .
H67A H 0.187921 0.347286 0.153834 0.046 Uiso 1 1 calc R U . . .
H67B H 0.163232 0.318072 0.248751 0.046 Uiso 1 1 calc R U . . .
H67C H 0.175094 0.279572 0.150304 0.046 Uiso 1 1 calc R U . . .
C68 C 0.2270(2) 0.24133(19) 0.3044(5) 0.0495(15) Uani 1 1 d . . . . .
H68A H 0.207465 0.246451 0.362945 0.074 Uiso 1 1 calc R U . . .
H68B H 0.256297 0.232669 0.329139 0.074 Uiso 1 1 calc R U . . .
H68C H 0.216665 0.208915 0.261800 0.074 Uiso 1 1 calc R U . . .
C69 C 0.33285(12) 0.46303(17) 0.2605(3) 0.0218(7) Uani 1 1 d . . . . .
H69 H 0.339380 0.497582 0.304770 0.026 Uiso 1 1 calc R U . . .
C70 C 0.32166(14) 0.4856(2) 0.1541(3) 0.0313(9) Uani 1 1 d . . . . .
H70A H 0.295267 0.509344 0.157672 0.047 Uiso 1 1 calc R U . . .
H70B H 0.316846 0.452440 0.107910 0.047 Uiso 1 1 calc R U . . .
H70C H 0.345645 0.509447 0.128153 0.047 Uiso 1 1 calc R U . . .
C71 C 0.37385(14) 0.4248(2) 0.2564(4) 0.0366(11) Uani 1 1 d . . . . .
H71A H 0.368623 0.391108 0.211689 0.055 Uiso 1 1 calc R U . . .
H71B H 0.380970 0.411126 0.325503 0.055 Uiso 1 1 calc R U . . .
H71C H 0.398077 0.447797 0.229240 0.055 Uiso 1 1 calc R U . . .
C72 C 0.44614(11) 0.41970(14) 0.7038(3) 0.0137(6) Uani 1 1 d . . . . .
C73 C 0.43433(12) 0.38853(15) 0.7915(3) 0.0163(6) Uani 1 1 d . . . . .
C74 C 0.44529(12) 0.32926(15) 0.7962(3) 0.0182(7) Uani 1 1 d . . . . .
H74 H 0.436791 0.307174 0.854488 0.022 Uiso 1 1 calc R U . . .
C75 C 0.46822(11) 0.30172(14) 0.7183(3) 0.0153(6) Uani 1 1 d . . . . .
C76 C 0.48119(11) 0.33471(15) 0.6344(3) 0.0170(6) Uani 1 1 d . . . . .
H76 H 0.497745 0.316611 0.581882 0.020 Uiso 1 1 calc R U . . .
C77 C 0.47061(11) 0.39355(15) 0.6253(3) 0.0160(6) Uani 1 1 d . . . . .
C78 C 0.40749(16) 0.41658(16) 0.8755(3) 0.0294(9) Uani 1 1 d . . . . .
H78 H 0.412172 0.459743 0.871447 0.035 Uiso 1 1 calc R U . . .
C79 C 0.35823(14) 0.4048(2) 0.8554(5) 0.0391(11) Uani 1 1 d . . . . .
H79A H 0.352475 0.362808 0.860536 0.059 Uiso 1 1 calc R U . . .
H79B H 0.350527 0.418568 0.786707 0.059 Uiso 1 1 calc R U . . .
H79C H 0.340840 0.425693 0.906529 0.059 Uiso 1 1 calc R U . . .
C80 C 0.4201(2) 0.3972(2) 0.9823(3) 0.0550(17) Uani 1 1 d . . . . .
H80A H 0.451093 0.404572 0.993096 0.082 Uiso 1 1 calc R U . . .
H80B H 0.414218 0.355402 0.990028 0.082 Uiso 1 1 calc R U . . .
H80C H 0.403212 0.419213 1.032855 0.082 Uiso 1 1 calc R U . . .
C81 C 0.47754(12) 0.23632(15) 0.7201(3) 0.0188(7) Uani 1 1 d . . . . .
H81 H 0.503581 0.229249 0.676103 0.023 Uiso 1 1 calc R U . . .
C82 C 0.48765(17) 0.21279(18) 0.8264(3) 0.0350(10) Uani 1 1 d . . . . .
H82A H 0.461985 0.216757 0.870155 0.053 Uiso 1 1 calc R U . . .
H82B H 0.511745 0.234970 0.856151 0.053 Uiso 1 1 calc R U . . .
H82C H 0.495732 0.171483 0.821426 0.053 Uiso 1 1 calc R U . . .
C83 C 0.43966(18) 0.20267(19) 0.6730(5) 0.0451(14) Uani 1 1 d . . . . .
H83A H 0.435366 0.215396 0.602041 0.068 Uiso 1 1 calc R U . . .
H83B H 0.413258 0.210294 0.712626 0.068 Uiso 1 1 calc R U . . .
H83C H 0.446067 0.160744 0.674216 0.068 Uiso 1 1 calc R U . . .
C84 C 0.48535(13) 0.42811(16) 0.5314(3) 0.0225(8) Uani 1 1 d . . . . .
H84 H 0.470324 0.466815 0.532691 0.027 Uiso 1 1 calc R U . . .
C85 C 0.53461(15) 0.4393(2) 0.5379(3) 0.0340(10) Uani 1 1 d . . . . .
H85A H 0.550098 0.401947 0.535926 0.051 Uiso 1 1 calc R U . . .
H85B H 0.541317 0.459618 0.602068 0.051 Uiso 1 1 calc R U . . .
H85C H 0.543696 0.463494 0.479758 0.051 Uiso 1 1 calc R U . . .
C86 C 0.47324(15) 0.3975(2) 0.4322(3) 0.0317(9) Uani 1 1 d . . . . .
H86A H 0.442407 0.387168 0.433648 0.047 Uiso 1 1 calc R U . . .
H86B H 0.490684 0.362018 0.424588 0.047 Uiso 1 1 calc R U . . .
H86C H 0.478807 0.423723 0.374229 0.047 Uiso 1 1 calc R U . . .
C87 C 0.33377(13) 0.33638(15) 0.5105(3) 0.0243(8) Uani 1 1 d . . . . .
H87A H 0.304495 0.325412 0.535079 0.029 Uiso 1 1 calc R U . . .
H87B H 0.339300 0.325138 0.438467 0.029 Uiso 1 1 calc R U . . .
C88 C 0.36787(13) 0.32827(15) 0.5792(3) 0.0263(9) Uani 1 1 d . . . . .
H88A H 0.395088 0.312066 0.550699 0.032 Uiso 1 1 calc R U . . .
H88B H 0.360257 0.312340 0.647384 0.032 Uiso 1 1 calc R U . . .
Sb1 Sb 0.58923(2) 0.25465(2) 0.46291(2) 0.02145(5) Uani 1 1 d . . . . .
F1 F 0.58257(9) 0.28794(13) 0.5933(2) 0.0388(6) Uani 1 1 d . . . . .
F2 F 0.53151(12) 0.2669(3) 0.4352(3) 0.122(3) Uani 1 1 d . . . . .
F3 F 0.5721(2) 0.18331(18) 0.5175(3) 0.106(2) Uani 1 1 d . . . . .
F4 F 0.64528(12) 0.2356(3) 0.4935(4) 0.123(3) Uani 1 1 d . . . . .
F5 F 0.6040(3) 0.32480(19) 0.4118(4) 0.165(4) Uani 1 1 d . . . . .
F6 F 0.59422(10) 0.22153(14) 0.3322(2) 0.0469(7) Uani 1 1 d . . . . .
Sb2 Sb 0.30422(2) 0.24729(2) -0.04902(3) 0.02735(5) Uani 1 1 d . . . . .
F7 F 0.30114(10) 0.32182(11) 0.0107(2) 0.0407(7) Uani 1 1 d . . . . .
F8 F 0.30112(13) 0.28084(13) -0.1785(3) 0.0602(11) Uani 1 1 d . . . . .
F9 F 0.24362(9) 0.24338(12) -0.0447(6) 0.0942(16) Uani 1 1 d . . . . .
F10 F 0.30704(14) 0.21411(13) 0.0817(3) 0.0706(13) Uani 1 1 d . . . . .
F11 F 0.36448(7) 0.25055(13) -0.0527(3) 0.0383(6) Uani 1 1 d . . . . .
F12 F 0.30525(9) 0.17250(11) -0.1081(2) 0.0381(7) Uani 1 1 d . . . . .
Cl1 Cl 0.45363(4) -0.04284(5) 0.49925(9) 0.0399(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40547(4) -0.13988(6) 0.58651(10) 0.0427(3) Uani 1 1 d . . . . .
C89 C 0.45247(14) -0.1190(2) 0.5217(4) 0.0312(9) Uani 1 1 d . . . . .
H89A H 0.453978 -0.139920 0.455345 0.037 Uiso 1 1 calc R U . . .
H89B H 0.478153 -0.130324 0.562650 0.037 Uiso 1 1 calc R U . . .
Cl3 Cl 0.41637(5) -0.32308(8) 0.38526(11) 0.0575(4) Uani 1 1 d . . . . .
Cl4 Cl 0.43329(6) -0.44692(7) 0.35510(18) 0.0772(5) Uani 1 1 d . . . . .
C90 C 0.43391(19) -0.3773(2) 0.2997(4) 0.0435(12) Uani 1 1 d . . . . .
H90A H 0.414872 -0.377151 0.238572 0.052 Uiso 1 1 calc R U . . .
H90B H 0.463744 -0.368061 0.276755 0.052 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 N1 2.208(3) . ?
Au1 N2 2.214(3) . ?
Au1 C43 2.112(3) . ?
Au1 C44 2.099(4) . ?
N1 C1 1.330(4) . ?
N1 C11 1.363(4) . ?
N2 C10 1.336(4) . ?
N2 C12 1.360(4) . ?
C1 C2 1.410(5) . ?
C1 C13 1.492(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(5) . ?
C4 C5 1.437(4) . ?
C4 C11 1.409(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.348(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.435(5) . ?
C7 C8 1.404(5) . ?
C7 C12 1.405(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(4) . ?
C10 C28 1.489(4) . ?
C11 C12 1.433(4) . ?
C13 C14 1.397(5) . ?
C13 C18 1.406(5) . ?
C14 C15 1.400(4) . ?
C14 C19 1.523(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C16 C17 1.390(5) . ?
C16 C22 1.512(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 C25 1.524(5) . ?
C19 H19 1.0000 . ?
C19 C20 1.524(6) . ?
C19 C21 1.533(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.521(6) . ?
C22 C24 1.511(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.535(6) . ?
C25 C27 1.530(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.403(5) . ?
C28 C33 1.409(5) . ?
C29 C30 1.395(5) . ?
C29 C34 1.520(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 C32 1.404(5) . ?
C31 C37 1.523(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(5) . ?
C33 C40 1.522(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.536(5) . ?
C34 C36 1.537(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.526(6) . ?
C37 C39 1.527(6) . ?
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 H40 1.0000 . ?
C40 C41 1.527(6) . ?
C40 C42 1.537(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.405(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Au2 N3 2.206(3) . ?
Au2 N4 2.216(3) . ?
Au2 C87 2.099(4) . ?
Au2 C88 2.112(3) . ?
N3 C45 1.329(4) . ?
N3 C55 1.362(4) . ?
N4 C54 1.334(4) . ?
N4 C56 1.364(4) . ?
C45 C46 1.405(4) . ?
C45 C57 1.484(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.411(5) . ?
C48 C49 1.430(5) . ?
C48 C55 1.405(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.351(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.434(5) . ?
C51 C52 1.408(5) . ?
C51 C56 1.407(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.411(5) . ?
C54 C72 1.493(5) . ?
C55 C56 1.428(5) . ?
C57 C58 1.407(5) . ?
C57 C62 1.410(5) . ?
C58 C59 1.402(5) . ?
C58 C63 1.528(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.395(6) . ?
C60 C61 1.378(6) . ?
C60 C66 1.523(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.395(5) . ?
C62 C69 1.516(5) . ?
C63 H63 1.0000 . ?
C63 C64 1.525(6) . ?
C63 C65 1.536(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66 1.0000 . ?
C66 C67 1.510(6) . ?
C66 C68 1.490(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 1.0000 . ?
C69 C70 1.521(6) . ?
C69 C71 1.538(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.397(5) . ?
C72 C77 1.406(5) . ?
C73 C74 1.399(5) . ?
C73 C78 1.516(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(5) . ?
C75 C76 1.388(5) . ?
C75 C81 1.525(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(5) . ?
C77 C84 1.527(5) . ?
C78 H78 1.0000 . ?
C78 C79 1.565(7) . ?
C78 C80 1.513(6) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81 1.0000 . ?
C81 C82 1.521(5) . ?
C81 C83 1.528(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84 1.0000 . ?
C84 C85 1.542(6) . ?
C84 C86 1.519(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.394(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
Sb1 F1 1.876(3) . ?
Sb1 F2 1.837(3) . ?
Sb1 F3 1.858(4) . ?
Sb1 F4 1.827(3) . ?
Sb1 F5 1.797(4) . ?
Sb1 F6 1.873(3) . ?
Sb2 F7 1.878(3) . ?
Sb2 F8 1.858(3) . ?
Sb2 F9 1.872(3) . ?
Sb2 F10 1.869(3) . ?
Sb2 F11 1.860(2) . ?
Sb2 F12 1.878(3) . ?
Cl1 C89 1.769(5) . ?
Cl2 C89 1.745(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
Cl3 C90 1.754(5) . ?
Cl4 C90 1.751(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 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
N1 Au1 N2 75.31(10) . . ?
C43 Au1 N1 123.84(13) . . ?
C43 Au1 N2 160.47(13) . . ?
C44 Au1 N1 162.74(13) . . ?
C44 Au1 N2 121.94(13) . . ?
C44 Au1 C43 38.99(15) . . ?
C1 N1 Au1 126.0(2) . . ?
C1 N1 C11 119.4(3) . . ?
C11 N1 Au1 114.6(2) . . ?
C10 N2 Au1 125.5(2) . . ?
C10 N2 C12 119.9(3) . . ?
C12 N2 Au1 114.5(2) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C13 117.5(3) . . ?
C2 C1 C13 121.3(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 123.6(3) . . ?
C3 C4 C11 117.1(3) . . ?
C11 C4 C5 119.3(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 123.7(3) . . ?
C8 C7 C12 117.2(3) . . ?
C12 C7 C6 119.1(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 120.4(3) . . ?
N2 C10 C28 117.8(3) . . ?
C9 C10 C28 121.6(3) . . ?
N1 C11 C4 122.6(3) . . ?
N1 C11 C12 117.8(3) . . ?
C4 C11 C12 119.6(3) . . ?
N2 C12 C7 122.4(3) . . ?
N2 C12 C11 117.7(3) . . ?
C7 C12 C11 119.9(3) . . ?
C14 C13 C1 121.1(3) . . ?
C14 C13 C18 120.7(3) . . ?
C18 C13 C1 118.2(3) . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 C19 121.1(3) . . ?
C15 C14 C19 120.0(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C22 121.1(3) . . ?
C17 C16 C15 118.4(3) . . ?
C17 C16 C22 120.5(3) . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.9(3) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C25 121.6(3) . . ?
C17 C18 C13 118.6(3) . . ?
C17 C18 C25 119.8(3) . . ?
C14 C19 H19 107.6 . . ?
C14 C19 C20 111.8(4) . . ?
C14 C19 C21 110.2(3) . . ?
C20 C19 H19 107.6 . . ?
C20 C19 C21 111.9(4) . . ?
C21 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22 107.3 . . ?
C16 C22 C23 111.8(3) . . ?
C23 C22 H22 107.3 . . ?
C24 C22 C16 111.5(3) . . ?
C24 C22 H22 107.3 . . ?
C24 C22 C23 111.5(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25 107.6 . . ?
C18 C25 C26 110.6(3) . . ?
C18 C25 C27 112.3(3) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 111.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C10 117.9(3) . . ?
C29 C28 C33 121.1(3) . . ?
C33 C28 C10 120.9(3) . . ?
C28 C29 C34 122.3(3) . . ?
C30 C29 C28 118.4(3) . . ?
C30 C29 C34 119.3(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 C29 122.3(3) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C32 118.2(3) . . ?
C30 C31 C37 119.9(3) . . ?
C32 C31 C37 121.8(3) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C40 120.4(3) . . ?
C32 C33 C28 118.1(3) . . ?
C32 C33 C40 121.5(3) . . ?
C29 C34 H34 107.8 . . ?
C29 C34 C35 111.3(3) . . ?
C29 C34 C36 111.2(3) . . ?
C35 C34 H34 107.8 . . ?
C35 C34 C36 110.7(3) . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37 107.2 . . ?
C31 C37 C38 110.9(4) . . ?
C31 C37 C39 111.2(3) . . ?
C38 C37 H37 107.2 . . ?
C38 C37 C39 112.8(4) . . ?
C39 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C40 H40 107.4 . . ?
C33 C40 C41 112.2(3) . . ?
C33 C40 C42 112.6(3) . . ?
C41 C40 H40 107.4 . . ?
C41 C40 C42 109.6(3) . . ?
C42 C40 H40 107.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Au1 C43 H43A 116.6 . . ?
Au1 C43 H43B 116.6 . . ?
H43A C43 H43B 113.6 . . ?
C44 C43 Au1 70.0(2) . . ?
C44 C43 H43A 116.6 . . ?
C44 C43 H43B 116.6 . . ?
Au1 C44 H44A 116.5 . . ?
Au1 C44 H44B 116.5 . . ?
C43 C44 Au1 71.0(2) . . ?
C43 C44 H44A 116.5 . . ?
C43 C44 H44B 116.5 . . ?
H44A C44 H44B 113.5 . . ?
N3 Au2 N4 75.15(11) . . ?
C87 Au2 N3 121.99(13) . . ?
C87 Au2 N4 162.82(13) . . ?
C87 Au2 C88 38.66(15) . . ?
C88 Au2 N3 160.27(13) . . ?
C88 Au2 N4 124.16(13) . . ?
C45 N3 Au2 125.1(2) . . ?
C45 N3 C55 120.2(3) . . ?
C55 N3 Au2 114.6(2) . . ?
C54 N4 Au2 126.0(2) . . ?
C54 N4 C56 119.4(3) . . ?
C56 N4 Au2 114.6(2) . . ?
N3 C45 C46 120.6(3) . . ?
N3 C45 C57 118.3(3) . . ?
C46 C45 C57 121.0(3) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(3) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C49 123.6(3) . . ?
C55 C48 C47 117.3(3) . . ?
C55 C48 C49 119.1(3) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(3) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 123.6(3) . . ?
C56 C51 C50 119.3(3) . . ?
C56 C51 C52 117.0(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(3) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
N4 C54 C53 120.8(3) . . ?
N4 C54 C72 117.2(3) . . ?
C53 C54 C72 122.0(3) . . ?
N3 C55 C48 122.1(3) . . ?
N3 C55 C56 118.1(3) . . ?
C48 C55 C56 119.8(3) . . ?
N4 C56 C51 122.9(3) . . ?
N4 C56 C55 117.4(3) . . ?
C51 C56 C55 119.7(3) . . ?
C58 C57 C45 120.9(3) . . ?
C58 C57 C62 120.7(3) . . ?
C62 C57 C45 118.4(3) . . ?
C57 C58 C63 120.5(3) . . ?
C59 C58 C57 118.4(3) . . ?
C59 C58 C63 121.1(3) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.5(4) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C66 121.2(4) . . ?
C61 C60 C59 118.9(3) . . ?
C61 C60 C66 119.8(4) . . ?
C60 C61 H61 119.0 . . ?
C60 C61 C62 122.1(4) . . ?
C62 C61 H61 119.0 . . ?
C57 C62 C69 122.3(3) . . ?
C61 C62 C57 118.4(3) . . ?
C61 C62 C69 119.3(3) . . ?
C58 C63 H63 107.4 . . ?
C58 C63 C65 112.1(3) . . ?
C64 C63 C58 111.9(3) . . ?
C64 C63 H63 107.4 . . ?
C64 C63 C65 110.4(3) . . ?
C65 C63 H63 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C60 C66 H66 106.5 . . ?
C67 C66 C60 109.5(3) . . ?
C67 C66 H66 106.5 . . ?
C68 C66 C60 113.3(4) . . ?
C68 C66 H66 106.5 . . ?
C68 C66 C67 114.1(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C69 H69 107.7 . . ?
C62 C69 C70 111.8(3) . . ?
C62 C69 C71 111.3(3) . . ?
C70 C69 H69 107.7 . . ?
C70 C69 C71 110.3(3) . . ?
C71 C69 H69 107.7 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C54 119.6(3) . . ?
C73 C72 C77 121.3(3) . . ?
C77 C72 C54 119.0(3) . . ?
C72 C73 C74 117.9(3) . . ?
C72 C73 C78 121.2(3) . . ?
C74 C73 C78 120.7(3) . . ?
C73 C74 H74 119.0 . . ?
C75 C74 C73 122.0(3) . . ?
C75 C74 H74 119.0 . . ?
C74 C75 C81 122.0(3) . . ?
C76 C75 C74 118.5(3) . . ?
C76 C75 C81 119.5(3) . . ?
C75 C76 H76 119.1 . . ?
C75 C76 C77 121.8(3) . . ?
C77 C76 H76 119.1 . . ?
C72 C77 C84 121.6(3) . . ?
C76 C77 C72 118.4(3) . . ?
C76 C77 C84 120.0(3) . . ?
C73 C78 H78 107.5 . . ?
C73 C78 C79 109.6(4) . . ?
C79 C78 H78 107.5 . . ?
C80 C78 C73 113.7(4) . . ?
C80 C78 H78 107.5 . . ?
C80 C78 C79 110.7(4) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C75 C81 H81 107.6 . . ?
C75 C81 C83 110.2(3) . . ?
C82 C81 C75 113.6(3) . . ?
C82 C81 H81 107.6 . . ?
C82 C81 C83 110.2(4) . . ?
C83 C81 H81 107.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C77 C84 H84 107.9 . . ?
C77 C84 C85 109.6(3) . . ?
C85 C84 H84 107.9 . . ?
C86 C84 C77 111.8(3) . . ?
C86 C84 H84 107.9 . . ?
C86 C84 C85 111.4(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Au2 C87 H87A 116.5 . . ?
Au2 C87 H87B 116.5 . . ?
H87A C87 H87B 113.5 . . ?
C88 C87 Au2 71.2(2) . . ?
C88 C87 H87A 116.5 . . ?
C88 C87 H87B 116.5 . . ?
Au2 C88 H88A 116.6 . . ?
Au2 C88 H88B 116.6 . . ?
C87 C88 Au2 70.2(2) . . ?
C87 C88 H88A 116.6 . . ?
C87 C88 H88B 116.6 . . ?
H88A C88 H88B 113.6 . . ?
F2 Sb1 F1 90.60(15) . . ?
F2 Sb1 F3 86.2(3) . . ?
F2 Sb1 F6 87.84(15) . . ?
F3 Sb1 F1 88.75(16) . . ?
F3 Sb1 F6 90.94(16) . . ?
F4 Sb1 F1 90.13(16) . . ?
F4 Sb1 F2 174.7(3) . . ?
F4 Sb1 F3 88.5(3) . . ?
F4 Sb1 F6 91.41(17) . . ?
F5 Sb1 F1 90.11(18) . . ?
F5 Sb1 F2 92.1(4) . . ?
F5 Sb1 F3 177.9(3) . . ?
F5 Sb1 F4 93.2(4) . . ?
F5 Sb1 F6 90.15(18) . . ?
F6 Sb1 F1 178.42(12) . . ?
F8 Sb2 F7 89.96(14) . . ?
F8 Sb2 F9 89.7(2) . . ?
F8 Sb2 F10 179.48(17) . . ?
F8 Sb2 F11 90.65(17) . . ?
F8 Sb2 F12 90.26(13) . . ?
F9 Sb2 F7 88.89(16) . . ?
F9 Sb2 F12 89.17(15) . . ?
F10 Sb2 F7 89.58(14) . . ?
F10 Sb2 F9 90.0(2) . . ?
F10 Sb2 F12 90.19(14) . . ?
F11 Sb2 F7 91.42(13) . . ?
F11 Sb2 F9 179.50(18) . . ?
F11 Sb2 F10 89.62(18) . . ?
F11 Sb2 F12 90.52(12) . . ?
F12 Sb2 F7 178.04(11) . . ?
Cl1 C89 H89A 109.3 . . ?
Cl1 C89 H89B 109.3 . . ?
Cl2 C89 Cl1 111.5(2) . . ?
Cl2 C89 H89A 109.3 . . ?
Cl2 C89 H89B 109.3 . . ?
H89A C89 H89B 108.0 . . ?
Cl3 C90 H90A 109.2 . . ?
Cl3 C90 H90B 109.2 . . ?
Cl4 C90 Cl3 112.2(3) . . ?
Cl4 C90 H90A 109.2 . . ?
Cl4 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?

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
Au1 N1 C1 C2 176.5(2) . . . . ?
Au1 N1 C1 C13 -5.6(4) . . . . ?
Au1 N1 C11 C4 -179.5(2) . . . . ?
Au1 N1 C11 C12 1.0(4) . . . . ?
Au1 N2 C10 C9 174.2(2) . . . . ?
Au1 N2 C10 C28 -9.6(4) . . . . ?
Au1 N2 C12 C7 -176.3(3) . . . . ?
Au1 N2 C12 C11 3.8(4) . . . . ?
N1 C1 C2 C3 3.2(5) . . . . ?
N1 C1 C13 C14 90.6(4) . . . . ?
N1 C1 C13 C18 -87.7(4) . . . . ?
N1 C11 C12 N2 -3.3(5) . . . . ?
N1 C11 C12 C7 176.8(3) . . . . ?
N2 C10 C28 C29 -80.4(4) . . . . ?
N2 C10 C28 C33 101.1(4) . . . . ?
C1 N1 C11 C4 -0.7(5) . . . . ?
C1 N1 C11 C12 179.8(3) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C1 C13 C14 C15 -175.8(3) . . . . ?
C1 C13 C14 C19 2.6(5) . . . . ?
C1 C13 C18 C17 174.6(3) . . . . ?
C1 C13 C18 C25 -3.9(5) . . . . ?
C2 C1 C13 C14 -91.5(4) . . . . ?
C2 C1 C13 C18 90.3(4) . . . . ?
C2 C3 C4 C5 177.9(3) . . . . ?
C2 C3 C4 C11 -1.4(5) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C3 C4 C11 N1 2.5(5) . . . . ?
C3 C4 C11 C12 -178.0(3) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C4 C11 C12 N2 177.2(3) . . . . ?
C4 C11 C12 C7 -2.7(5) . . . . ?
C5 C4 C11 N1 -176.8(3) . . . . ?
C5 C4 C11 C12 2.7(5) . . . . ?
C5 C6 C7 C8 179.9(3) . . . . ?
C5 C6 C7 C12 -0.1(5) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C6 C7 C12 N2 -178.5(3) . . . . ?
C6 C7 C12 C11 1.4(5) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C7 C12 N2 1.5(5) . . . . ?
C8 C7 C12 C11 -178.7(3) . . . . ?
C8 C9 C10 N2 2.0(5) . . . . ?
C8 C9 C10 C28 -174.0(3) . . . . ?
C9 C10 C28 C29 95.8(4) . . . . ?
C9 C10 C28 C33 -82.8(4) . . . . ?
C10 N2 C12 C7 0.6(5) . . . . ?
C10 N2 C12 C11 -179.3(3) . . . . ?
C10 C28 C29 C30 -178.4(3) . . . . ?
C10 C28 C29 C34 0.2(5) . . . . ?
C10 C28 C33 C32 179.6(3) . . . . ?
C10 C28 C33 C40 0.2(5) . . . . ?
C11 N1 C1 C2 -2.2(5) . . . . ?
C11 N1 C1 C13 175.7(3) . . . . ?
C11 C4 C5 C6 -1.4(5) . . . . ?
C12 N2 C10 C9 -2.3(5) . . . . ?
C12 N2 C10 C28 173.9(3) . . . . ?
C12 C7 C8 C9 -1.7(5) . . . . ?
C13 C1 C2 C3 -174.6(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C13 C14 C19 C20 117.3(4) . . . . ?
C13 C14 C19 C21 -117.5(4) . . . . ?
C13 C18 C25 C26 100.1(4) . . . . ?
C13 C18 C25 C27 -135.4(4) . . . . ?
C14 C13 C18 C17 -3.6(5) . . . . ?
C14 C13 C18 C25 177.8(3) . . . . ?
C14 C15 C16 C17 -2.5(5) . . . . ?
C14 C15 C16 C22 176.8(3) . . . . ?
C15 C14 C19 C20 -64.3(5) . . . . ?
C15 C14 C19 C21 60.9(4) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C16 C22 C23 59.0(5) . . . . ?
C15 C16 C22 C24 -66.5(5) . . . . ?
C16 C17 C18 C13 1.8(5) . . . . ?
C16 C17 C18 C25 -179.6(3) . . . . ?
C17 C16 C22 C23 -121.8(4) . . . . ?
C17 C16 C22 C24 112.7(4) . . . . ?
C17 C18 C25 C26 -78.4(4) . . . . ?
C17 C18 C25 C27 46.1(5) . . . . ?
C18 C13 C14 C15 2.4(5) . . . . ?
C18 C13 C14 C19 -179.2(3) . . . . ?
C19 C14 C15 C16 -177.7(3) . . . . ?
C22 C16 C17 C18 -178.1(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C28 C29 C34 C35 119.7(4) . . . . ?
C28 C29 C34 C36 -116.4(4) . . . . ?
C28 C33 C40 C41 -84.8(4) . . . . ?
C28 C33 C40 C42 151.0(3) . . . . ?
C29 C28 C33 C32 1.1(5) . . . . ?
C29 C28 C33 C40 -178.4(3) . . . . ?
C29 C30 C31 C32 -0.7(5) . . . . ?
C29 C30 C31 C37 177.4(3) . . . . ?
C30 C29 C34 C35 -61.8(4) . . . . ?
C30 C29 C34 C36 62.1(4) . . . . ?
C30 C31 C32 C33 2.1(5) . . . . ?
C30 C31 C37 C38 111.8(4) . . . . ?
C30 C31 C37 C39 -121.8(4) . . . . ?
C31 C32 C33 C28 -2.3(5) . . . . ?
C31 C32 C33 C40 177.2(3) . . . . ?
C32 C31 C37 C38 -70.1(5) . . . . ?
C32 C31 C37 C39 56.3(5) . . . . ?
C32 C33 C40 C41 95.8(4) . . . . ?
C32 C33 C40 C42 -28.5(5) . . . . ?
C33 C28 C29 C30 0.2(5) . . . . ?
C33 C28 C29 C34 178.7(3) . . . . ?
C34 C29 C30 C31 -179.0(3) . . . . ?
C37 C31 C32 C33 -176.0(4) . . . . ?
Au2 N3 C45 C46 175.8(2) . . . . ?
Au2 N3 C45 C57 -6.4(4) . . . . ?
Au2 N3 C55 C48 -175.8(2) . . . . ?
Au2 N3 C55 C56 4.3(4) . . . . ?
Au2 N4 C54 C53 -177.2(3) . . . . ?
Au2 N4 C54 C72 1.7(4) . . . . ?
Au2 N4 C56 C51 175.6(2) . . . . ?
Au2 N4 C56 C55 -2.5(4) . . . . ?
N3 C45 C46 C47 -0.1(5) . . . . ?
N3 C45 C57 C58 98.5(4) . . . . ?
N3 C45 C57 C62 -82.7(4) . . . . ?
N3 C55 C56 N4 -1.2(5) . . . . ?
N3 C55 C56 C51 -179.4(3) . . . . ?
N4 C54 C72 C73 -97.1(4) . . . . ?
N4 C54 C72 C77 79.2(4) . . . . ?
C45 N3 C55 C48 0.7(5) . . . . ?
C45 N3 C55 C56 -179.2(3) . . . . ?
C45 C46 C47 C48 0.2(5) . . . . ?
C45 C57 C58 C59 -179.9(3) . . . . ?
C45 C57 C58 C63 -1.0(5) . . . . ?
C45 C57 C62 C61 -178.9(3) . . . . ?
C45 C57 C62 C69 0.1(5) . . . . ?
C46 C45 C57 C58 -83.7(4) . . . . ?
C46 C45 C57 C62 95.1(4) . . . . ?
C46 C47 C48 C49 -178.5(3) . . . . ?
C46 C47 C48 C55 0.1(5) . . . . ?
C47 C48 C49 C50 179.8(4) . . . . ?
C47 C48 C55 N3 -0.6(5) . . . . ?
C47 C48 C55 C56 179.3(3) . . . . ?
C48 C49 C50 C51 0.8(6) . . . . ?
C48 C55 C56 N4 178.9(3) . . . . ?
C48 C55 C56 C51 0.7(5) . . . . ?
C49 C48 C55 N3 178.1(3) . . . . ?
C49 C48 C55 C56 -2.0(5) . . . . ?
C49 C50 C51 C52 179.3(4) . . . . ?
C49 C50 C51 C56 -2.1(5) . . . . ?
C50 C51 C52 C53 179.3(4) . . . . ?
C50 C51 C56 N4 -176.8(3) . . . . ?
C50 C51 C56 C55 1.3(5) . . . . ?
C51 C52 C53 C54 -2.4(6) . . . . ?
C52 C51 C56 N4 1.9(5) . . . . ?
C52 C51 C56 C55 180.0(3) . . . . ?
C52 C53 C54 N4 1.6(5) . . . . ?
C52 C53 C54 C72 -177.1(3) . . . . ?
C53 C54 C72 C73 81.7(4) . . . . ?
C53 C54 C72 C77 -102.0(4) . . . . ?
C54 N4 C56 C51 -2.6(5) . . . . ?
C54 N4 C56 C55 179.2(3) . . . . ?
C54 C72 C73 C74 172.4(3) . . . . ?
C54 C72 C73 C78 -3.0(5) . . . . ?
C54 C72 C77 C76 -173.2(3) . . . . ?
C54 C72 C77 C84 6.5(5) . . . . ?
C55 N3 C45 C46 -0.4(5) . . . . ?
C55 N3 C45 C57 177.5(3) . . . . ?
C55 C48 C49 C50 1.3(5) . . . . ?
C56 N4 C54 C53 0.8(5) . . . . ?
C56 N4 C54 C72 179.7(3) . . . . ?
C56 C51 C52 C53 0.7(5) . . . . ?
C57 C45 C46 C47 -177.8(3) . . . . ?
C57 C58 C59 C60 -2.0(5) . . . . ?
C57 C58 C63 C64 -89.0(4) . . . . ?
C57 C58 C63 C65 146.3(3) . . . . ?
C57 C62 C69 C70 -117.2(4) . . . . ?
C57 C62 C69 C71 118.9(4) . . . . ?
C58 C57 C62 C61 -0.1(5) . . . . ?
C58 C57 C62 C69 178.9(3) . . . . ?
C58 C59 C60 C61 1.3(5) . . . . ?
C58 C59 C60 C66 -174.5(4) . . . . ?
C59 C58 C63 C64 89.9(4) . . . . ?
C59 C58 C63 C65 -34.8(5) . . . . ?
C59 C60 C61 C62 0.1(5) . . . . ?
C59 C60 C66 C67 69.5(5) . . . . ?
C59 C60 C66 C68 -59.1(5) . . . . ?
C60 C61 C62 C57 -0.6(5) . . . . ?
C60 C61 C62 C69 -179.7(3) . . . . ?
C61 C60 C66 C67 -106.3(4) . . . . ?
C61 C60 C66 C68 125.1(5) . . . . ?
C61 C62 C69 C70 61.9(5) . . . . ?
C61 C62 C69 C71 -62.0(5) . . . . ?
C62 C57 C58 C59 1.4(5) . . . . ?
C62 C57 C58 C63 -179.7(3) . . . . ?
C63 C58 C59 C60 179.2(3) . . . . ?
C66 C60 C61 C62 175.9(3) . . . . ?
C72 C73 C74 C75 1.7(5) . . . . ?
C72 C73 C78 C79 92.1(4) . . . . ?
C72 C73 C78 C80 -143.4(4) . . . . ?
C72 C77 C84 C85 107.6(4) . . . . ?
C72 C77 C84 C86 -128.4(4) . . . . ?
C73 C72 C77 C76 3.0(5) . . . . ?
C73 C72 C77 C84 -177.2(3) . . . . ?
C73 C74 C75 C76 1.2(5) . . . . ?
C73 C74 C75 C81 -175.9(3) . . . . ?
C74 C73 C78 C79 -83.2(5) . . . . ?
C74 C73 C78 C80 41.3(6) . . . . ?
C74 C75 C76 C77 -2.2(5) . . . . ?
C74 C75 C81 C82 -37.7(5) . . . . ?
C74 C75 C81 C83 86.5(5) . . . . ?
C75 C76 C77 C72 0.1(5) . . . . ?
C75 C76 C77 C84 -179.7(3) . . . . ?
C76 C75 C81 C82 145.3(4) . . . . ?
C76 C75 C81 C83 -90.6(4) . . . . ?
C76 C77 C84 C85 -72.7(4) . . . . ?
C76 C77 C84 C86 51.4(5) . . . . ?
C77 C72 C73 C74 -3.9(5) . . . . ?
C77 C72 C73 C78 -179.3(4) . . . . ?
C78 C73 C74 C75 177.1(4) . . . . ?
C81 C75 C76 C77 175.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.511(2)
2 0.489(2)

