#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:45:40 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7701098
loop_
_publ_author_name
'Wozniak, Derek I.'
'Hicks, Andrew J.'
'Sabbers, William A.'
'Dobereiner, Graham E.'
_publ_section_title
;
 Imidazolyl-phenyl (IMP) anions: a modular structure for tuning solubility
 and coordinating ability.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14138
_journal_page_last               14155
_journal_paper_doi               10.1039/c9dt03511g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C41 H45.68 Au N2, C45 H7 B2 F30 N2, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H56.69 Au B2 Cl4 F30 N4'
_chemical_formula_weight         2100.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2019-05-30 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.739(3)
_cell_angle_beta                 97.758(3)
_cell_angle_gamma                99.532(3)
_cell_formula_units_Z            2
_cell_length_a                   13.708(2)
_cell_length_b                   18.136(3)
_cell_length_c                   18.494(3)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.307
_cell_measurement_theta_min      2.469
_cell_volume                     4045.8(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.11
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73125
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.045
_diffrn_reflns_theta_min         1.234
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0620 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.8590. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       plate
_exptl_crystal_F_000             2079
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.699
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.129
_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     1401
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0738P)²+7.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16549
_reflns_number_total             19326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03511g3.cif
_cod_data_source_block           mo_5504_0m_a
_cod_depositor_comments
'Adding full bibliography for 7701086--7701108.cif.'
_cod_original_cell_volume        4045.9(10)
_cod_database_code               7701098
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C15, C14, C13, C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C22 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C13 \\sim C14 \\sim C15 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H88C)=Sof(H88D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl2)=Sof(H88A)=Sof(H88B)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(F21A)=Sof(C27A)=Sof(C26A)=Sof(F22A)=Sof(F23A)=Sof(C25A)=Sof(C24A)=
 Sof(F24A)=Sof(C23A)=Sof(F25A)=Sof(C22A)=1-FVAR(3)
 Sof(F25)=Sof(F21)=Sof(F22)=Sof(F24)=Sof(F23)=Sof(C23)=Sof(C22)=Sof(C24)=
 Sof(C25)=Sof(C27)=Sof(C26)=FVAR(3)
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(4)
 Sof(H55)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(4)
 Sof(F20A)=Sof(C15A)=Sof(C10A)=Sof(C11A)=Sof(F16A)=Sof(C12A)=Sof(F17A)=
 Sof(C13A)=Sof(F18A)=Sof(F19A)=Sof(C14A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F20)=Sof(C10)=Sof(F19)=Sof(C11)=Sof(F18)=Sof(C15)=
 Sof(C12)=Sof(C13)=Sof(C14)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C67(H67), C70(H70), C58(H58), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C88(H88C,H88D), C87(H87A,H87B)
5.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C5(H5), C6(H6), C1(H1), C65(H65), C2(H2), C63(H63), C48(H48),
 C47(H47), C9(H9), C86(H86), C8(H8), C7(H7), C51(H51), C85(H85), C82(H82),
 C52(H52), C80(H80), C84(H84), C53(H53), C83(H83), C79(H79), C78(H78), C76(H76),
  C77(H77)
5.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C69(H69A,H69B,H69C), C59(H59A,H59B,
 H59C), C72(H72A,H72B,H72C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C57(H57A,
 H57B,H57C), C57A(H57D,H57E,H57F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.68210(2) 0.37783(2) 1.05308(2) 0.02301(6) Uani 1 1 d . . . . .
F15 F 0.3547(2) -0.02335(15) 1.36955(14) 0.0284(5) Uani 1 1 d . . . . .
F11 F 0.29762(19) 0.20977(14) 1.58165(15) 0.0271(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1938(3) 0.2290(2) 0.9895(4) 0.0705(19) Uani 0.63(2) 1 d . . P A 1
Cl1 Cl 0.9805(8) 0.2400(5) 0.9583(5) 0.046(4) Uani 0.33(4) 1 d . . P A 1
F10 F 0.39399(19) 0.18458(16) 1.29264(15) 0.0278(5) Uani 1 1 d . . . . .
F5 F 0.4786(2) 0.18027(19) 1.62538(16) 0.0380(6) Uani 1 1 d . . . . .
F6 F 0.5464(2) 0.07092(17) 1.45560(15) 0.0322(6) Uani 1 1 d . . . . .
F1 F 0.55186(19) 0.29645(17) 1.44508(15) 0.0335(6) Uani 1 1 d . . . . .
F25 F 0.2322(17) 0.2537(14) 1.2377(13) 0.027(3) Uani 0.52(5) 1 d . . P B 1
F12 F 0.1726(2) 0.10725(18) 1.61753(18) 0.0446(8) Uani 1 1 d . . . . .
F30 F 0.1131(2) 0.41018(16) 1.48845(16) 0.0343(6) Uani 1 1 d . . . . .
F16 F 0.104(2) 0.2607(19) 1.5094(16) 0.030(3) Uani 0.55(2) 1 d . . P B 1
F29 F 0.0937(2) 0.55461(15) 1.49402(18) 0.0376(6) Uani 1 1 d . . . . .
F26 F 0.0459(3) 0.29755(18) 1.20182(17) 0.0489(8) Uani 1 1 d . . . . .
F14 F 0.2296(3) -0.12133(16) 1.40553(18) 0.0420(7) Uani 1 1 d . . . . .
F28 F 0.0505(2) 0.57366(17) 1.3558(2) 0.0445(7) Uani 1 1 d . . . . .
F7 F 0.6596(2) 0.0133(2) 1.34898(18) 0.0465(8) Uani 1 1 d . . . . .
F9 F 0.5049(3) 0.1235(2) 1.18701(17) 0.0456(7) Uani 1 1 d . . . . .
F8 F 0.6404(3) 0.0387(2) 1.21341(19) 0.0527(9) Uani 1 1 d . . . . .
F4 F 0.6337(2) 0.2916(2) 1.73536(17) 0.0494(8) Uani 1 1 d . . . . .
F13 F 0.1346(3) -0.05898(18) 1.5296(2) 0.0489(8) Uani 1 1 d . . . . .
F21 F -0.073(2) 0.0897(18) 1.2440(14) 0.033(3) Uani 0.52(5) 1 d . . P B 1
N2 N 0.3292(2) 0.22031(19) 1.43561(19) 0.0180(6) Uani 1 1 d . . . . .
F27 F 0.0284(3) 0.4418(2) 1.2106(2) 0.0521(8) Uani 1 1 d . . . . .
F3 F 0.7558(2) 0.4037(3) 1.70331(19) 0.0650(11) Uani 1 1 d . . . . .
Cl3 Cl 0.4688(3) 0.4946(2) 1.4707(2) 0.1443(14) Uani 1 1 d . . . . .
N1 N 0.1959(2) 0.2565(2) 1.3908(2) 0.0207(7) Uani 1 1 d . . . . .
Cl4 Cl 0.3214(3) 0.4406(3) 1.3238(3) 0.1570(15) Uani 1 1 d . . . . .
F2 F 0.7124(3) 0.4011(3) 1.5552(2) 0.0741(13) Uani 1 1 d . . . . .
N4 N 0.5254(3) 0.3336(2) 1.1393(2) 0.0246(7) Uani 1 1 d . . . . .
F22 F -0.0665(18) -0.0275(16) 1.1081(15) 0.046(3) Uani 0.52(5) 1 d . . P B 1
F17 F -0.0508(13) 0.2424(8) 1.5765(9) 0.049(3) Uani 0.55(2) 1 d . . P B 1
F24 F 0.2413(11) 0.1283(12) 1.1048(12) 0.039(3) Uani 0.52(5) 1 d . . P B 1
F23 F 0.0913(15) -0.0161(14) 1.0352(13) 0.043(3) Uani 0.52(5) 1 d . . P B 1
N3 N 0.5300(3) 0.2273(2) 1.0335(2) 0.0242(7) Uani 1 1 d . . . . .
F20 F -0.1161(8) 0.2363(6) 1.2795(8) 0.036(2) Uani 0.55(2) 1 d . . P B 1
C28 C 0.3358(3) 0.0997(2) 1.4751(2) 0.0197(7) Uani 1 1 d . . . . .
C3 C 0.2329(3) 0.1921(2) 1.3911(2) 0.0184(7) Uani 1 1 d . . . . .
C40 C 0.5012(3) 0.2344(3) 1.5288(2) 0.0224(8) Uani 1 1 d . . . . .
C33 C 0.2849(3) 0.1275(2) 1.5372(2) 0.0224(8) Uani 1 1 d . . . . .
C64 C 0.6186(3) 0.0873(3) 0.8220(3) 0.0312(10) Uani 1 1 d . . . . .
H64 H 0.6394 0.0562 0.7741 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1761(3) 0.1037(2) 1.3499(2) 0.0194(7) Uani 1 1 d . . . . .
C34 C 0.4608(3) 0.1275(2) 1.3787(2) 0.0199(7) Uani 1 1 d . . . . .
C5 C 0.2019(3) 0.0482(2) 1.2816(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.2567 0.0667 1.2618 0.026 Uiso 1 1 calc R . . . .
C45 C 0.5302(3) 0.2351(3) 1.6038(3) 0.0269(9) Uani 1 1 d . . . . .
C6 C 0.1473(3) -0.0341(3) 1.2426(3) 0.0270(9) Uani 1 1 d . . . . .
H6 H 0.1643 -0.0716 1.1956 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2712(3) 0.3268(2) 1.4366(3) 0.0257(8) Uani 1 1 d . . . . .
H1 H 0.2668 0.3818 1.4469 0.031 Uiso 1 1 calc R . . . .
C74 C 0.7953(3) 0.4239(3) 0.9983(3) 0.0282(9) Uani 1 1 d . . . . .
C65 C 0.5459(4) 0.1309(3) 0.8187(3) 0.0337(10) Uani 1 1 d . . . . .
H65 H 0.5178 0.1301 0.7685 0.040 Uiso 1 1 calc R . . . .
C10 C -0.0021(18) 0.2424(16) 1.3921(17) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C29 C 0.3142(3) 0.0140(3) 1.4330(2) 0.0232(8) Uani 1 1 d . . . . .
C2 C 0.3518(3) 0.3056(2) 1.4644(2) 0.0234(8) Uani 1 1 d . . . . .
H2 H 0.4141 0.3428 1.4982 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2189(4) 0.0760(3) 1.5562(3) 0.0293(9) Uani 1 1 d . . . . .
C63 C 0.6613(3) 0.0890(3) 0.8954(3) 0.0292(9) Uani 1 1 d . . . . .
H63 H 0.7112 0.0588 0.8972 0.035 Uiso 1 1 calc R . . . .
C54 C 0.4850(3) 0.4678(3) 1.1868(3) 0.0283(9) Uani 1 1 d . . . . .
C62 C 0.6320(3) 0.1342(3) 0.9662(3) 0.0261(8) Uani 1 1 d . . . . .
C73 C 0.7954(4) 0.4821(3) 1.0600(3) 0.0311(10) Uani 1 1 d . . . . .
C46 C 0.5729(3) 0.3091(2) 1.0772(2) 0.0236(8) Uani 1 1 d . . . . .
C39 C 0.4561(3) 0.1396(3) 1.3097(2) 0.0231(8) Uani 1 1 d . . . . .
C49 C 0.5457(3) 0.4183(2) 1.1997(2) 0.0226(8) Uani 1 1 d . . . . .
C48 C 0.4561(3) 0.2010(3) 1.0670(3) 0.0312(10) Uani 1 1 d . . . . .
H48 H 0.4151 0.1462 1.0470 0.037 Uiso 1 1 calc R . . . .
C61 C 0.5586(3) 0.1771(2) 0.9600(3) 0.0247(8) Uani 1 1 d . . . . .
C30 C 0.2479(4) -0.0391(3) 1.4503(3) 0.0303(9) Uani 1 1 d . . . . .
C17 C 0.0839(3) 0.4907(3) 1.4218(3) 0.0313(10) Uani 1 1 d . . . . .
C35 C 0.5324(3) 0.0843(3) 1.3890(2) 0.0253(8) Uani 1 1 d . . . . .
C81 C 0.8196(3) 0.3737(3) 0.9226(3) 0.0282(9) Uani 1 1 d . . . . .
C41 C 0.5679(3) 0.2932(3) 1.5167(3) 0.0277(9) Uani 1 1 d . . . . .
F19 F -0.2733(5) 0.2179(6) 1.3467(11) 0.055(3) Uani 0.55(2) 1 d . . P B 1
C21 C 0.0854(3) 0.3446(3) 1.3447(3) 0.0306(10) Uani 1 1 d . . . . .
C67 C 0.6818(4) 0.1367(3) 1.0462(3) 0.0363(11) Uani 1 1 d . . . . .
H67 H 0.6451 0.1663 1.0880 0.044 Uiso 1 1 calc R . . . .
C47 C 0.4529(3) 0.2676(3) 1.1335(3) 0.0303(9) Uani 1 1 d . . . . .
H47 H 0.4091 0.2689 1.1695 0.036 Uiso 1 1 calc R . . . .
C20 C 0.0624(4) 0.3589(3) 1.2770(3) 0.0356(11) Uani 1 1 d . . . . .
C9 C 0.0965(3) 0.0755(3) 1.3785(3) 0.0263(8) Uani 1 1 d . . . . .
H9 H 0.0784 0.1130 1.4248 0.032 Uiso 1 1 calc R . . . .
C86 C 0.7804(4) 0.2888(3) 0.8809(3) 0.0301(9) Uani 1 1 d . . . . .
H86 H 0.7360 0.2608 0.9021 0.036 Uiso 1 1 calc R . . . .
C66 C 0.5131(3) 0.1761(3) 0.8876(3) 0.0293(9) Uani 1 1 d . . . . .
C11 C 0.0126(17) 0.2497(14) 1.4654(15) 0.0374(19) Uani 0.55(2) 1 d . U P B 1
C50 C 0.6267(3) 0.4462(3) 1.2668(3) 0.0278(9) Uani 1 1 d . . . . .
C8 C 0.0428(3) -0.0073(3) 1.3398(3) 0.0331(10) Uani 1 1 d . . . . .
H8 H -0.0112 -0.0265 1.3599 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0687(3) -0.0617(3) 1.2716(3) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.0320 -0.1182 1.2448 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0939(3) 0.4144(3) 1.4172(3) 0.0297(9) Uani 1 1 d . . . . .
C51 C 0.6463(4) 0.5290(3) 1.3225(3) 0.0342(10) Uani 1 1 d . . . . .
H51 H 0.6998 0.5504 1.3693 0.041 Uiso 1 1 calc R . . . .
C75 C 0.8114(4) 0.5636(3) 1.1258(3) 0.0385(11) Uani 1 1 d . . . . .
F18 F -0.2417(9) 0.2175(6) 1.4968(12) 0.062(4) Uani 0.55(2) 1 d . . P B 1
C31 C 0.2000(4) -0.0082(3) 1.5129(3) 0.0329(10) Uani 1 1 d . . . . .
C23 C 0.1536(15) 0.1819(12) 1.2061(13) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C43 C 0.6748(3) 0.3487(4) 1.6472(3) 0.0422(13) Uani 1 1 d . . . . .
C18 C 0.0620(3) 0.5004(3) 1.3527(3) 0.0333(10) Uani 1 1 d . . . . .
C42 C 0.6513(4) 0.3490(4) 1.5730(3) 0.0416(12) Uani 1 1 d . . . . .
C22 C 0.081(2) 0.1804(18) 1.2508(19) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C38 C 0.5145(4) 0.1104(3) 1.2538(3) 0.0300(9) Uani 1 1 d . . . . .
C85 C 0.8059(4) 0.2445(3) 0.8084(3) 0.0365(11) Uani 1 1 d . . . . .
H85 H 0.7785 0.1862 0.7797 0.044 Uiso 1 1 calc R . . . .
C37 C 0.5833(4) 0.0678(3) 1.2668(3) 0.0339(10) Uani 1 1 d . . . . .
C19 C 0.0514(4) 0.4344(3) 1.2795(3) 0.0358(10) Uani 1 1 d . . . . .
B1 B 0.0868(4) 0.2537(3) 1.3449(3) 0.0300(11) Uani 1 1 d . . . . .
C82 C 0.8859(4) 0.4146(3) 0.8916(3) 0.0333(10) Uani 1 1 d . . . . .
H82 H 0.9136 0.4729 0.9202 0.040 Uiso 1 1 calc R . . . .
C52 C 0.5886(4) 0.5805(3) 1.3102(3) 0.0382(11) Uani 1 1 d . . . . .
H52 H 0.6039 0.6373 1.3480 0.046 Uiso 1 1 calc R . . . .
C70 C 0.4295(4) 0.2208(3) 0.8816(3) 0.0358(10) Uani 1 1 d . . . . .
H70 H 0.4210 0.2531 0.9377 0.043 Uiso 1 1 calc R . . . .
C58 C 0.3974(4) 0.4349(4) 1.1135(3) 0.0405(12) Uani 1 1 d . . . . .
H58 H 0.3814 0.3729 1.0896 0.049 Uiso 1 1 calc R . . . .
C24 C 0.1633(14) 0.1226(13) 1.1428(14) 0.026(2) Uani 0.52(5) 1 d . U P B 1
B2 B 0.4048(3) 0.1683(3) 1.4538(3) 0.0178(8) Uani 1 1 d . . . . .
C80 C 0.8444(4) 0.6325(3) 1.1117(4) 0.0475(13) Uani 1 1 d . . . . .
H80 H 0.8519 0.6251 1.0591 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5919(3) 0.0543(3) 1.3351(3) 0.0313(10) Uani 1 1 d . . . . .
C44 C 0.6141(3) 0.2926(3) 1.6631(3) 0.0347(11) Uani 1 1 d . . . . .
C84 C 0.8712(4) 0.2850(3) 0.7777(3) 0.0381(11) Uani 1 1 d . . . . .
H84 H 0.8888 0.2544 0.7281 0.046 Uiso 1 1 calc R . . . .
C25 C 0.0876(13) 0.0497(12) 1.1033(13) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C55 C 0.6875(4) 0.3894(4) 1.2812(4) 0.0448(13) Uani 1 1 d . . . . .
H55 H 0.6604 0.3307 1.2393 0.054 Uiso 0.684(17) 1 calc R . P C 1
C27 C 0.0030(17) 0.1034(12) 1.2085(12) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C53 C 0.5093(4) 0.5505(3) 1.2439(3) 0.0370(11) Uani 1 1 d . . . . .
H53 H 0.4703 0.5868 1.2369 0.044 Uiso 1 1 calc R . . . .
C83 C 0.9105(4) 0.3695(4) 0.8190(3) 0.0391(11) Uani 1 1 d . . . . .
H83 H 0.9549 0.3970 0.7975 0.047 Uiso 1 1 calc R . . . .
C15 C -0.0919(13) 0.2376(9) 1.3536(12) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C68 C 0.7917(5) 0.1855(4) 1.0737(4) 0.0564(16) Uani 1 1 d . . . . .
H68A H 0.8296 0.1581 1.0335 0.085 Uiso 1 1 calc GR . . . .
H68B H 0.8215 0.1880 1.1261 0.085 Uiso 1 1 calc GR . . . .
H68C H 0.7950 0.2420 1.0791 0.085 Uiso 1 1 calc GR . . . .
C71 C 0.4579(6) 0.2820(4) 0.8459(4) 0.0615(17) Uani 1 1 d . . . . .
H71A H 0.5248 0.3191 0.8763 0.092 Uiso 1 1 calc GR . . . .
H71B H 0.4072 0.3149 0.8496 0.092 Uiso 1 1 calc GR . . . .
H71C H 0.4599 0.2514 0.7890 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.0065(15) 0.0405(14) 1.1379(14) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C69 C 0.6728(6) 0.0494(4) 1.0411(4) 0.0586(17) Uani 1 1 d . . . . .
H69A H 0.6012 0.0194 1.0236 0.088 Uiso 1 1 calc GR . . . .
H69B H 0.7011 0.0534 1.0945 0.088 Uiso 1 1 calc GR . . . .
H69C H 0.7103 0.0194 1.0019 0.088 Uiso 1 1 calc GR . . . .
C12 C -0.0700(12) 0.2410(9) 1.5043(11) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C59 C 0.4317(6) 0.4609(4) 1.0495(4) 0.0594(17) Uani 1 1 d . . . . .
H59A H 0.4489 0.5216 1.0715 0.089 Uiso 1 1 calc GR . . . .
H59B H 0.3766 0.4374 1.0010 0.089 Uiso 1 1 calc GR . . . .
H59C H 0.4914 0.4402 1.0353 0.089 Uiso 1 1 calc GR . . . .
C13 C -0.1658(11) 0.2268(9) 1.4602(13) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C72 C 0.3298(5) 0.1573(4) 0.8330(5) 0.072(2) Uani 1 1 d . . . . .
H72A H 0.3383 0.1210 0.7794 0.109 Uiso 1 1 calc GR . . . .
H72B H 0.2770 0.1860 0.8268 0.109 Uiso 1 1 calc GR . . . .
H72C H 0.3100 0.1238 0.8614 0.109 Uiso 1 1 calc GR . . . .
C14 C -0.1753(10) 0.2282(7) 1.3873(11) 0.0377(19) Uani 0.55(2) 1 d . U P B 1
C79 C 0.8659(5) 0.7102(4) 1.1730(5) 0.0621(19) Uani 1 1 d . . . . .
H79 H 0.8889 0.7568 1.1628 0.074 Uiso 1 1 calc R . . . .
C56 C 0.7987(5) 0.4184(5) 1.2908(6) 0.078(2) Uani 1 1 d . . . . .
H56A H 0.8116 0.4238 1.2420 0.118 Uiso 1 1 calc GR . . . .
H56B H 0.8332 0.3781 1.2986 0.118 Uiso 1 1 calc GR . . . .
H56C H 0.8244 0.4725 1.3380 0.118 Uiso 1 1 calc GR . . . .
C78 C 0.8550(6) 0.7222(5) 1.2479(6) 0.091(3) Uani 1 1 d . . . . .
H78 H 0.8742 0.7767 1.2909 0.109 Uiso 1 1 calc R . . . .
C88 C 1.0751(7) 0.2227(5) 1.0227(5) 0.076(2) Uani 1 1 d . . . . .
H88A H 1.0518 0.1673 1.0210 0.092 Uiso 0.63(2) 1 calc R . P A 1
H88B H 1.0857 0.2649 1.0793 0.092 Uiso 0.63(2) 1 calc R . P A 1
H88C H 1.0557 0.2228 1.0723 0.092 Uiso 0.37(2) 1 calc R . P A 2
H88D H 1.0688 0.1644 0.9842 0.092 Uiso 0.37(2) 1 calc R . P A 2
C76 C 0.7963(8) 0.5779(5) 1.2005(4) 0.102(4) Uani 1 1 d . . . . .
H76 H 0.7706 0.5325 1.2116 0.123 Uiso 1 1 calc R . . . .
C77 C 0.8180(9) 0.6589(6) 1.2616(5) 0.127(5) Uani 1 1 d . . . . .
H77 H 0.8059 0.6681 1.3136 0.153 Uiso 1 1 calc R . . . .
C60 C 0.3032(6) 0.4611(9) 1.1352(5) 0.132(5) Uani 1 1 d . . . . .
H60A H 0.2837 0.4427 1.1754 0.197 Uiso 1 1 calc GR . . . .
H60B H 0.2481 0.4361 1.0866 0.197 Uiso 1 1 calc GR . . . .
H60C H 0.3161 0.5218 1.1580 0.197 Uiso 1 1 calc GR . . . .
C87 C 0.4336(9) 0.4253(8) 1.3665(7) 0.120(4) Uani 1 1 d . . . . .
H87A H 0.4880 0.4358 1.3391 0.144 Uiso 1 1 calc R . . . .
H87B H 0.4231 0.3673 1.3595 0.144 Uiso 1 1 calc R . . . .
C57 C 0.6831(8) 0.3985(7) 1.3718(6) 0.054(3) Uani 0.684(17) 1 d . . P C 1
H57A H 0.7092 0.4568 1.4110 0.080 Uiso 0.684(17) 1 calc GR . P C 1
H57B H 0.7247 0.3648 1.3853 0.080 Uiso 0.684(17) 1 calc GR . P C 1
H57C H 0.6127 0.3793 1.3736 0.080 Uiso 0.684(17) 1 calc GR . P C 1
Cl1A Cl 1.1819(12) 0.270(3) 1.044(3) 0.221(17) Uani 0.37(2) 1 d . . P A 2
Cl2A Cl 0.9946(11) 0.2635(17) 0.9807(16) 0.139(4) Uani 0.67(4) 1 d . . P A 2
F21A F -0.089(2) 0.0905(19) 1.261(2) 0.055(6) Uani 0.48(5) 1 d . . P B 2
C27A C -0.013(2) 0.1038(13) 1.2253(13) 0.040(6) Uani 0.48(5) 1 d . . P B 2
C26A C -0.017(3) 0.0373(16) 1.1522(15) 0.053(7) Uani 0.48(5) 1 d . . P B 2
F22A F -0.088(3) -0.0340(17) 1.119(2) 0.088(9) Uani 0.48(5) 1 d . . P B 2
F23A F 0.065(3) -0.024(2) 1.0450(17) 0.094(9) Uani 0.48(5) 1 d . . P B 2
C25A C 0.056(3) 0.0392(16) 1.1122(11) 0.053(7) Uani 0.48(5) 1 d . . P B 2
C24A C 0.134(3) 0.109(2) 1.1370(15) 0.056(8) Uani 0.48(5) 1 d . . P B 2
F24A F 0.211(3) 0.1172(19) 1.1039(15) 0.074(7) Uani 0.48(5) 1 d . . P B 2
C23A C 0.138(2) 0.1812(16) 1.2166(11) 0.049(7) Uani 0.48(5) 1 d . . P B 2
F25A F 0.212(2) 0.2459(18) 1.2441(16) 0.037(5) Uani 0.48(5) 1 d . . P B 2
C22A C 0.0609(16) 0.1749(16) 1.2577(18) 0.032(5) Uani 0.48(5) 1 d . . P B 2
C57A C 0.6386(15) 0.3320(15) 1.3065(19) 0.068(9) Uani 0.316(17) 1 d . . P C 2
H57D H 0.6219 0.3621 1.3588 0.101 Uiso 0.316(17) 1 calc GR . P C 2
H57E H 0.6839 0.2972 1.3123 0.101 Uiso 0.316(17) 1 calc GR . P C 2
H57F H 0.5762 0.2968 1.2661 0.101 Uiso 0.316(17) 1 calc GR . P C 2
F20A F -0.1343(10) 0.2374(8) 1.3083(10) 0.039(3) Uani 0.45(2) 1 d . . P B 2
C15A C -0.1050(11) 0.2373(8) 1.3773(11) 0.028(4) Uani 0.45(2) 1 d . . P B 2
C10A C 0.0028(19) 0.2422(17) 1.3992(16) 0.035(4) Uani 0.45(2) 1 d . . P B 2
C11A C 0.0215(16) 0.2455(12) 1.4805(10) 0.023(3) Uani 0.45(2) 1 d . . P B 2
F16A F 0.119(3) 0.254(2) 1.5213(19) 0.025(4) Uani 0.45(2) 1 d . . P B 2
C12A C -0.0440(12) 0.2451(9) 1.5274(13) 0.034(4) Uani 0.45(2) 1 d . . P B 2
F17A F -0.0198(12) 0.2522(11) 1.6054(10) 0.041(3) Uani 0.45(2) 1 d . . P B 2
C13A C -0.1449(11) 0.2425(9) 1.5004(15) 0.037(4) Uani 0.45(2) 1 d . . P B 2
F18A F -0.2127(10) 0.2460(10) 1.5500(13) 0.057(4) Uani 0.45(2) 1 d . . P B 2
F19A F -0.2696(7) 0.2368(8) 1.3987(14) 0.057(4) Uani 0.45(2) 1 d . . P B 2
C14A C -0.1760(8) 0.2385(8) 1.4260(14) 0.031(4) Uani 0.45(2) 1 d . . P B 2
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'
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'
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'
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
C73 Au1 C74 31.85(17) .
C46 Au1 C74 165.39(16) .
C46 Au1 C73 162.71(17) .
C3 N2 C2 106.3(3) .
C3 N2 B2 128.5(3) .
C2 N2 B2 125.2(3) .
Cl3 Cl3 C87 136.8(7) 2_668
C3 N1 C1 106.8(3) .
C3 N1 B1 128.0(3) .
C1 N1 B1 125.2(3) .
C46 N4 C49 123.5(4) .
C46 N4 C47 110.6(4) .
C47 N4 C49 125.9(3) .
C46 N3 C48 110.9(3) .
C46 N3 C61 122.6(3) .
C48 N3 C61 126.4(3) .
C33 C28 B2 118.8(3) .
C29 C28 C33 113.8(4) .
C29 C28 B2 127.2(3) .
N2 C3 C4 125.0(3) .
N1 C3 N2 109.8(3) .
N1 C3 C4 125.2(3) .
C45 C40 C41 113.1(4) .
C45 C40 B2 127.1(4) .
C41 C40 B2 119.6(4) .
F11 C33 C28 119.7(3) .
F11 C33 C32 116.3(4) .
C32 C33 C28 124.0(4) .
C65 C64 H64 120.1 .
C65 C64 C63 119.9(4) .
C63 C64 H64 120.1 .
C5 C4 C3 120.3(3) .
C9 C4 C3 120.4(3) .
C9 C4 C5 119.3(4) .
C39 C34 C35 113.7(4) .
C39 C34 B2 127.8(3) .
C35 C34 B2 117.9(3) .
C4 C5 H5 120.0 .
C6 C5 C4 120.0(4) .
C6 C5 H5 120.0 .
F5 C45 C40 122.1(4) .
F5 C45 C44 114.8(4) .
C40 C45 C44 123.1(4) .
C5 C6 H6 119.8 .
C7 C6 C5 120.3(4) .
C7 C6 H6 119.8 .
N1 C1 H1 125.6 .
C2 C1 N1 108.7(4) .
C2 C1 H1 125.6 .
C73 C74 Au1 73.8(3) .
C73 C74 C81 161.7(5) .
C81 C74 Au1 124.5(3) .
C64 C65 H65 119.4 .
C64 C65 C66 121.3(4) .
C66 C65 H65 119.4 .
C11 C10 B1 125(2) .
C11 C10 C15 121(2) .
C15 C10 B1 113(2) .
F15 C29 C28 121.6(4) .
F15 C29 C30 114.9(4) .
C30 C29 C28 123.5(4) .
N2 C2 H2 125.8 .
C1 C2 N2 108.4(4) .
C1 C2 H2 125.8 .
F12 C32 C33 120.8(4) .
F12 C32 C31 119.1(4) .
C31 C32 C33 120.1(4) .
C64 C63 H63 119.5 .
C62 C63 C64 121.0(4) .
C62 C63 H63 119.5 .
C49 C54 C58 122.3(4) .
C49 C54 C53 116.6(4) .
C53 C54 C58 121.1(4) .
C63 C62 C67 120.0(4) .
C61 C62 C63 117.1(4) .
C61 C62 C67 123.0(4) .
C74 C73 Au1 74.4(3) .
C74 C73 C75 165.3(5) .
C75 C73 Au1 120.1(3) .
N4 C46 Au1 128.4(3) .
N3 C46 Au1 126.7(3) .
N3 C46 N4 104.9(4) .
F10 C39 C34 121.4(3) .
F10 C39 C38 114.5(4) .
C34 C39 C38 124.1(4) .
C54 C49 N4 117.7(4) .
C54 C49 C50 124.0(4) .
C50 C49 N4 118.3(4) .
N3 C48 H48 126.5 .
C47 C48 N3 106.9(4) .
C47 C48 H48 126.5 .
C62 C61 N3 117.9(4) .
C66 C61 N3 118.4(4) .
C66 C61 C62 123.6(4) .
F14 C30 C29 119.7(4) .
F14 C30 C31 120.0(4) .
C31 C30 C29 120.3(4) .
F29 C17 C16 120.3(5) .
F29 C17 C18 119.9(4) .
C18 C17 C16 119.8(4) .
F6 C35 C34 119.3(3) .
F6 C35 C36 116.6(4) .
C36 C35 C34 124.1(4) .
C86 C81 C74 122.9(4) .
C86 C81 C82 119.9(4) .
C82 C81 C74 117.3(4) .
F1 C41 C40 119.4(4) .
F1 C41 C42 115.8(4) .
C42 C41 C40 124.8(4) .
C20 C21 C16 112.9(4) .
C20 C21 B1 126.2(4) .
C16 C21 B1 120.2(4) .
C62 C67 H67 107.6 .
C62 C67 C69 111.7(5) .
C68 C67 C62 110.9(4) .
C68 C67 H67 107.6 .
C68 C67 C69 111.2(5) .
C69 C67 H67 107.6 .
N4 C47 H47 126.7 .
C48 C47 N4 106.7(4) .
C48 C47 H47 126.7 .
F26 C20 C21 121.2(4) .
F26 C20 C19 114.5(4) .
C21 C20 C19 124.4(4) .
C4 C9 H9 119.8 .
C4 C9 C8 120.5(4) .
C8 C9 H9 119.8 .
C81 C86 H86 120.0 .
C81 C86 C85 120.0(4) .
C85 C86 H86 120.0 .
C65 C66 C70 120.1(4) .
C61 C66 C65 117.1(4) .
C61 C66 C70 122.7(4) .
F16 C11 C12 114(2) .
C10 C11 F16 123(2) .
C10 C11 C12 122(2) .
C49 C50 C55 122.5(4) .
C51 C50 C49 116.8(4) .
C51 C50 C55 120.7(4) .
C9 C8 H8 120.2 .
C7 C8 C9 119.6(4) .
C7 C8 H8 120.2 .
C6 C7 C8 120.3(4) .
C6 C7 H7 119.9 .
C8 C7 H7 119.9 .
F30 C16 C17 115.6(4) .
F30 C16 C21 120.4(4) .
C17 C16 C21 124.1(5) .
C50 C51 H51 119.7 .
C52 C51 C50 120.6(4) .
C52 C51 H51 119.7 .
C80 C75 C73 118.2(5) .
C76 C75 C73 124.5(5) .
C76 C75 C80 117.3(6) .
F13 C31 C32 120.8(4) .
F13 C31 C30 120.8(4) .
C32 C31 C30 118.4(4) .
C22 C23 F25 117.0(19) .
C24 C23 F25 115.0(19) .
C24 C23 C22 128(2) .
F3 C43 C42 120.2(5) .
F3 C43 C44 120.9(5) .
C44 C43 C42 118.9(4) .
F28 C18 C17 120.8(4) .
F28 C18 C19 120.1(5) .
C17 C18 C19 119.1(4) .
F2 C42 C41 120.5(5) .
F2 C42 C43 119.7(5) .
C41 C42 C43 119.7(5) .
C23 C22 B1 125(2) .
C23 C22 C27 110(2) .
C27 C22 B1 124.6(16) .
F9 C38 C39 121.0(4) .
F9 C38 C37 119.5(4) .
C37 C38 C39 119.5(4) .
C86 C85 H85 119.9 .
C86 C85 C84 120.1(5) .
C84 C85 H85 119.9 .
F8 C37 C38 120.7(4) .
F8 C37 C36 120.4(4) .
C38 C37 C36 119.0(4) .
F27 C19 C20 119.8(5) .
F27 C19 C18 120.5(4) .
C18 C19 C20 119.6(5) .
N1 B1 C10 113.0(11) .
N1 B1 C21 110.3(4) .
N1 B1 C22 100.4(10) .
N1 B1 C22A 106.4(8) .
N1 B1 C10A 108.3(9) .
C10 B1 C21 102.1(11) .
C10 B1 C22 119.9(13) .
C21 B1 C22 111.3(10) .
C21 B1 C10A 104.2(10) .
C22A B1 C21 116.5(10) .
C22A B1 C10A 110.9(13) .
C81 C82 H82 120.3 .
C83 C82 C81 119.4(5) .
C83 C82 H82 120.3 .
C51 C52 H52 119.6 .
C53 C52 C51 120.8(4) .
C53 C52 H52 119.6 .
C66 C70 H70 107.9 .
C66 C70 C71 111.5(5) .
C71 C70 H70 107.9 .
C72 C70 C66 109.6(4) .
C72 C70 H70 107.9 .
C72 C70 C71 112.0(5) .
C54 C58 H58 107.5 .
C54 C58 C59 109.1(5) .
C59 C58 H58 107.5 .
C60 C58 C54 112.6(5) .
C60 C58 H58 107.5 .
C60 C58 C59 112.3(6) .
F24 C24 C25 115.5(19) .
C23 C24 F24 123.8(18) .
C23 C24 C25 120.4(19) .
N2 B2 C28 105.4(3) .
N2 B2 C40 107.9(3) .
N2 B2 C34 112.4(3) .
C28 B2 C40 114.4(3) .
C28 B2 C34 114.1(3) .
C34 B2 C40 102.7(3) .
C75 C80 H80 119.9 .
C79 C80 C75 120.3(7) .
C79 C80 H80 119.9 .
F7 C36 C35 120.9(4) .
F7 C36 C37 119.5(4) .
C35 C36 C37 119.5(4) .
F4 C44 C45 119.2(5) .
F4 C44 C43 120.5(4) .
C43 C44 C45 120.3(4) .
C85 C84 H84 120.0 .
C83 C84 C85 120.0(4) .
C83 C84 H84 120.0 .
F23 C25 C24 124.3(17) .
F23 C25 C26 117.2(18) .
C26 C25 C24 118.3(18) .
C50 C55 H55 111.8 .
C50 C55 C57 106.2(5) .
C56 C55 C50 113.8(5) .
C56 C55 H55 111.8 .
C56 C55 C57 100.8(6) .
C57 C55 H55 111.8 .
C57A C55 C50 116.3(9) .
C57A C55 C56 127.1(9) .
F21 C27 C22 118.7(19) .
F21 C27 C26 117(2) .
C26 C27 C22 123.8(18) .
C54 C53 H53 119.4 .
C52 C53 C54 121.3(4) .
C52 C53 H53 119.4 .
C82 C83 H83 119.7 .
C84 C83 C82 120.6(5) .
C84 C83 H83 119.7 .
F20 C15 C14 113.6(15) .
C10 C15 F20 126.8(15) .
C10 C15 C14 119.5(19) .
C67 C68 H68A 109.5 .
C67 C68 H68B 109.5 .
C67 C68 H68C 109.5 .
H68A C68 H68B 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
C70 C71 H71A 109.5 .
C70 C71 H71B 109.5 .
C70 C71 H71C 109.5 .
H71A C71 H71B 109.5 .
H71A C71 H71C 109.5 .
H71B C71 H71C 109.5 .
F22 C26 C25 123(2) .
F22 C26 C27 117.6(18) .
C27 C26 C25 118.9(19) .
C67 C69 H69A 109.5 .
C67 C69 H69B 109.5 .
C67 C69 H69C 109.5 .
H69A C69 H69B 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
F17 C12 C11 119.3(14) .
F17 C12 C13 124.0(14) .
C13 C12 C11 116.6(15) .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59B 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
F18 C13 C12 115.7(16) .
F18 C13 C14 125.9(15) .
C14 C13 C12 118.3(13) .
C70 C72 H72A 109.5 .
C70 C72 H72B 109.5 .
C70 C72 H72C 109.5 .
H72A C72 H72B 109.5 .
H72A C72 H72C 109.5 .
H72B C72 H72C 109.5 .
C15 C14 F19 121.8(13) .
C13 C14 F19 116.3(12) .
C13 C14 C15 121.9(14) .
C80 C79 H79 119.6 .
C78 C79 C80 120.9(7) .
C78 C79 H79 119.6 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56B 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C79 C78 H78 119.9 .
C77 C78 C79 120.1(6) .
C77 C78 H78 119.9 .
Cl2 C88 H88A 109.6 .
Cl2 C88 H88B 109.6 .
Cl1 C88 Cl2 110.1(6) .
Cl1 C88 H88A 109.6 .
Cl1 C88 H88B 109.6 .
H88A C88 H88B 108.2 .
H88C C88 H88D 107.9 .
Cl1A C88 H88C 109.1 .
Cl1A C88 H88D 109.1 .
Cl1A C88 Cl2A 112.3(12) .
Cl2A C88 H88C 109.1 .
Cl2A C88 H88D 109.1 .
C75 C76 H76 119.7 .
C75 C76 C77 120.5(7) .
C77 C76 H76 119.7 .
C78 C77 C76 120.6(7) .
C78 C77 H77 119.7 .
C76 C77 H77 119.7 .
C58 C60 H60A 109.5 .
C58 C60 H60B 109.5 .
C58 C60 H60C 109.5 .
H60A C60 H60B 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
Cl3 C87 H87A 110.0 .
Cl3 C87 H87B 110.0 .
Cl4 C87 Cl3 108.5(7) .
Cl4 C87 H87A 110.0 .
Cl4 C87 H87B 110.0 .
H87A C87 H87B 108.4 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57B 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
F21A C27A C26A 113(2) .
F21A C27A C22A 123.3(18) .
C22A C27A C26A 123.3(18) .
F22A C26A C27A 125(2) .
C25A C26A C27A 121(2) .
C25A C26A F22A 114.6(19) .
C26A C25A F23A 126(2) .
C26A C25A C24A 122.1(18) .
F23A C25A C24A 112(2) .
C25A C24A C23A 117(2) .
F24A C24A C25A 127(2) .
F24A C24A C23A 116(2) .
F25A C23A C24A 119(2) .
F25A C23A C22A 122.5(18) .
C22A C23A C24A 119(2) .
C27A C22A B1 130.9(14) .
C27A C22A C23A 118(2) .
C23A C22A B1 110.1(17) .
C55 C57A H57D 109.5 .
C55 C57A H57E 109.5 .
C55 C57A H57F 109.5 .
H57D C57A H57E 109.5 .
H57D C57A H57F 109.5 .
H57E C57A H57F 109.5 .
F20A C15A C10A 114.7(16) .
F20A C15A C14A 118.5(13) .
C14A C15A C10A 126.6(17) .
C15A C10A B1 125(2) .
C15A C10A C11A 106(2) .
C11A C10A B1 128.6(17) .
F16A C11A C10A 121(2) .
C12A C11A C10A 128.7(17) .
C12A C11A F16A 110.1(19) .
C11A C12A F17A 125.4(12) .
C11A C12A C13A 119.6(16) .
F17A C12A C13A 114.8(16) .
F18A C13A C12A 120.3(16) .
C14A C13A C12A 119.7(13) .
C14A C13A F18A 120.0(12) .
C13A C14A C15A 119.1(10) .
F19A C14A C15A 119.3(15) .
F19A C14A C13A 121.7(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C74 2.193(4) .
Au1 C73 2.186(4) .
Au1 C46 2.001(4) .
F15 C29 1.343(4) .
F11 C33 1.349(4) .
Cl2 C88 1.816(10) .
Cl1 C88 1.794(12) .
F10 C39 1.363(5) .
F5 C45 1.345(5) .
F6 C35 1.343(5) .
F1 C41 1.339(5) .
F25 C23 1.40(2) .
F12 C32 1.344(5) .
F30 C16 1.343(5) .
F16 C11 1.33(3) .
F29 C17 1.341(5) .
F26 C20 1.344(5) .
F14 C30 1.341(5) .
F28 C18 1.343(5) .
F7 C36 1.340(5) .
F9 C38 1.341(5) .
F8 C37 1.340(5) .
F4 C44 1.336(5) .
F13 C31 1.333(5) .
F21 C27 1.35(2) .
N2 C3 1.352(5) .
N2 C2 1.380(5) .
N2 B2 1.601(5) .
F27 C19 1.336(6) .
F3 C43 1.339(5) .
Cl3 Cl3 1.212(7) 2_668
Cl3 C87 1.768(12) .
N1 C3 1.350(5) .
N1 C1 1.366(5) .
N1 B1 1.600(6) .
Cl4 C87 1.747(12) .
F2 C42 1.329(6) .
N4 C46 1.351(5) .
N4 C49 1.442(5) .
N4 C47 1.381(6) .
F22 C26 1.31(3) .
F17 C12 1.316(18) .
F24 C24 1.37(3) .
F23 C25 1.36(3) .
N3 C46 1.349(5) .
N3 C48 1.372(5) .
N3 C61 1.448(5) .
F20 C15 1.35(2) .
C28 C33 1.388(5) .
C28 C29 1.387(5) .
C28 B2 1.643(6) .
C3 C4 1.482(5) .
C40 C45 1.385(6) .
C40 C41 1.396(6) .
C40 B2 1.658(6) .
C33 C32 1.373(6) .
C64 H64 0.9500 .
C64 C65 1.380(7) .
C64 C63 1.391(7) .
C4 C5 1.396(5) .
C4 C9 1.386(6) .
C34 C39 1.375(6) .
C34 C35 1.391(6) .
C34 B2 1.647(5) .
C5 H5 0.9500 .
C5 C6 1.387(6) .
C45 C44 1.399(7) .
C6 H6 0.9500 .
C6 C7 1.376(6) .
C1 H1 0.9500 .
C1 C2 1.335(6) .
C74 C73 1.202(6) .
C74 C81 1.450(6) .
C65 H65 0.9500 .
C65 C66 1.390(6) .
C10 C11 1.29(3) .
C10 B1 1.62(2) .
C10 C15 1.31(3) .
C29 C30 1.375(6) .
C2 H2 0.9500 .
C32 C31 1.366(6) .
C63 H63 0.9500 .
C63 C62 1.391(6) .
C54 C49 1.386(6) .
C54 C58 1.518(7) .
C54 C53 1.393(7) .
C62 C61 1.390(6) .
C62 C67 1.524(6) .
C73 C75 1.444(6) .
C39 C38 1.384(6) .
C49 C50 1.402(6) .
C48 H48 0.9500 .
C48 C47 1.345(6) .
C61 C66 1.390(6) .
C30 C31 1.374(6) .
C17 C16 1.382(6) .
C17 C18 1.361(7) .
C35 C36 1.373(6) .
C81 C86 1.383(6) .
C81 C82 1.401(6) .
C41 C42 1.365(6) .
F19 C14 1.392(16) .
C21 C20 1.383(7) .
C21 C16 1.399(6) .
C21 B1 1.654(7) .
C67 H67 1.0000 .
C67 C68 1.517(8) .
C67 C69 1.531(7) .
C47 H47 0.9500 .
C20 C19 1.386(7) .
C9 H9 0.9500 .
C9 C8 1.392(6) .
C86 H86 0.9500 .
C86 C85 1.385(6) .
C66 C70 1.526(6) .
C11 C12 1.44(3) .
C50 C51 1.391(6) .
C50 C55 1.506(7) .
C8 H8 0.9500 .
C8 C7 1.387(7) .
C7 H7 0.9500 .
C51 H51 0.9500 .
C51 C52 1.385(7) .
C75 C80 1.393(8) .
C75 C76 1.352(8) .
F18 C13 1.339(15) .
C23 C22 1.38(2) .
C23 C24 1.27(3) .
C43 C42 1.369(7) .
C43 C44 1.355(8) .
C18 C19 1.367(7) .
C22 B1 1.69(3) .
C22 C27 1.45(3) .
C38 C37 1.369(7) .
C85 H85 0.9500 .
C85 C84 1.385(7) .
C37 C36 1.374(7) .
B1 C22A 1.61(3) .
B1 C10A 1.67(3) .
C82 H82 0.9500 .
C82 C83 1.384(7) .
C52 H52 0.9500 .
C52 C53 1.374(8) .
C70 H70 1.0000 .
C70 C71 1.528(8) .
C70 C72 1.522(8) .
C58 H58 1.0000 .
C58 C59 1.538(8) .
C58 C60 1.499(9) .
C24 C25 1.39(2) .
C80 H80 0.9500 .
C80 C79 1.358(8) .
C84 H84 0.9500 .
C84 C83 1.377(8) .
C25 C26 1.376(19) .
C55 H55 1.0000 .
C55 C56 1.490(8) .
C55 C57 1.627(11) .
C55 C57A 1.415(18) .
C27 C26 1.36(3) .
C53 H53 0.9500 .
C83 H83 0.9500 .
C15 C14 1.391(15) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C12 C13 1.374(19) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C13 C14 1.349(19) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C79 H79 0.9500 .
C79 C78 1.346(12) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C78 H78 0.9500 .
C78 C77 1.311(13) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C88 H88C 0.9900 .
C88 H88D 0.9900 .
C88 Cl1A 1.479(14) .
C88 Cl2A 1.694(11) .
C76 H76 0.9500 .
C76 C77 1.396(10) .
C77 H77 0.9500 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
F21A C27A 1.35(3) .
C27A C26A 1.389(18) .
C27A C22A 1.35(3) .
C26A F22A 1.33(3) .
C26A C25A 1.33(2) .
F23A C25A 1.35(3) .
C25A C24A 1.38(3) .
C24A F24A 1.31(3) .
C24A C23A 1.51(3) .
C23A F25A 1.29(3) .
C23A C22A 1.40(2) .
C57A H57D 0.9800 .
C57A H57E 0.9800 .
C57A H57F 0.9800 .
F20A C15A 1.28(2) .
C15A C10A 1.46(3) .
C15A C14A 1.410(17) .
C10A C11A 1.46(3) .
C11A F16A 1.40(3) .
C11A C12A 1.33(3) .
C12A F17A 1.38(2) .
C12A C13A 1.392(15) .
C13A F18A 1.383(17) .
C13A C14A 1.35(2) .
F19A C14A 1.304(15) .
