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

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

data_mo_210731_rn_10_4_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2387040'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Au N4, C24 B F20, 0.5(C2 H3 N)'
_chemical_formula_sum            'C69 H37.50 Au B F20 N4.50'
_chemical_formula_weight         1517.31

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   29.740(4)
_cell_length_b                   16.255(2)
_cell_length_c                   24.079(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.901(6)
_cell_angle_gamma                90
_cell_volume                     11500(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      34.42
_exptl_crystal_description       prism

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_F_000             5976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.674
_shelx_estimated_absorpt_T_min   0.348
_shelx_estimated_absorpt_T_max   0.617
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            115352
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20262
_reflns_number_gt                14702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+39.0342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20262
_refine_ls_number_parameters     1721
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1720
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2433(3) 0.8107(5) 0.5516(3) 0.0306(18) Uani 1 1 d . . . . .
H1 H 0.2305 0.8589 0.5651 0.037 Uiso 1 1 calc R U . . .
C2 C 0.2257(2) 0.7374(4) 0.5656(3) 0.0240(16) Uani 1 1 d . . . . .
C3 C 0.1901(2) 0.7247(4) 0.5983(3) 0.0260(17) Uani 1 1 d . . . . .
C4 C 0.1630(3) 0.7759(5) 0.6319(4) 0.037(2) Uani 1 1 d . . . . .
H140 H 0.1700 0.8359 0.6301 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1725(3) 0.7416(5) 0.6915(4) 0.043(2) Uani 1 1 d . . . . .
H180 H 0.2049 0.7507 0.7070 0.051 Uiso 1 1 calc R U . . .
H181 H 0.1538 0.7716 0.7155 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1623(3) 0.6531(5) 0.6931(4) 0.038(2) Uani 1 1 d . . . . .
H182 H 0.1388 0.6436 0.7174 0.045 Uiso 1 1 calc R U . . .
H183 H 0.1901 0.6227 0.7095 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1134(3) 0.7564(6) 0.6114(4) 0.042(2) Uani 1 1 d . . . . .
H184 H 0.0912 0.7974 0.5996 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1037(3) 0.6733(6) 0.6113(4) 0.042(2) Uani 1 1 d . . . . .
H185 H 0.0742 0.6515 0.5993 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1449(3) 0.6203(5) 0.6326(4) 0.0330(19) Uani 1 1 d . . . . .
H141 H 0.1381 0.5600 0.6314 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1819(3) 0.6438(5) 0.5991(3) 0.0319(18) Uani 1 1 d . . . . .
C11 C 0.2113(2) 0.6029(4) 0.5683(3) 0.0269(17) Uani 1 1 d . . . . .
C12 C 0.2137(3) 0.5184(4) 0.5618(3) 0.0266(17) Uani 1 1 d . . . . .
H12 H 0.1925 0.4854 0.5776 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2448(3) 0.4785(4) 0.5341(3) 0.0268(17) Uani 1 1 d . . . . .
C14 C 0.2502(3) 0.3909(5) 0.5298(3) 0.0340(19) Uani 1 1 d . . . . .
C15 C 0.2276(4) 0.3177(5) 0.5517(4) 0.046(2) Uani 1 1 d . . . . .
H142 H 0.2012 0.3314 0.5712 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2679(4) 0.2726(6) 0.5897(4) 0.053(3) Uani 1 1 d . . . . .
H186 H 0.2789 0.3071 0.6228 0.064 Uiso 1 1 calc R U . . .
H187 H 0.2568 0.2200 0.6033 0.064 Uiso 1 1 calc R U . . .
C17 C 0.3056(4) 0.2561(5) 0.5587(5) 0.056(3) Uani 1 1 d . . . . .
H188 H 0.3114 0.1961 0.5589 0.067 Uiso 1 1 calc R U . . .
H189 H 0.3334 0.2832 0.5783 0.067 Uiso 1 1 calc R U . . .
C18 C 0.2161(4) 0.2599(5) 0.5011(4) 0.046(2) Uani 1 1 d . . . . .
H190 H 0.1868 0.2358 0.4914 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2500(4) 0.2454(5) 0.4713(4) 0.051(3) Uani 1 1 d . . . . .
H191 H 0.2463 0.2124 0.4384 0.061 Uiso 1 1 calc R U . . .
C20 C 0.2961(4) 0.2875(5) 0.4956(5) 0.055(3) Uani 1 1 d . . . . .
H143 H 0.3215 0.2775 0.4736 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2842(3) 0.3768(5) 0.5021(4) 0.037(2) Uani 1 1 d . . . . .
C22 C 0.3027(3) 0.4535(4) 0.4869(3) 0.0261(17) Uani 1 1 d . . . . .
C23 C 0.3382(3) 0.4651(4) 0.4577(3) 0.0300(18) Uani 1 1 d . . . . .
H23 H 0.3522 0.4170 0.4460 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3556(3) 0.5389(4) 0.4435(3) 0.0274(17) Uani 1 1 d . . . . .
C25 C 0.3934(3) 0.5507(5) 0.4150(3) 0.0305(18) Uani 1 1 d . . . . .
C26 C 0.4273(3) 0.4971(5) 0.3922(4) 0.035(2) Uani 1 1 d . . . . .
H144 H 0.4212 0.4371 0.3961 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4257(3) 0.5239(5) 0.3312(3) 0.0341(19) Uani 1 1 d . . . . .
H192 H 0.4198 0.4874 0.3001 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4339(3) 0.6081(5) 0.3262(4) 0.037(2) Uani 1 1 d . . . . .
H193 H 0.4350 0.6344 0.2912 0.044 Uiso 1 1 calc R U . . .
C29 C 0.4728(3) 0.5224(7) 0.4224(4) 0.053(3) Uani 1 1 d . . . . .
H194 H 0.4746 0.5087 0.4628 0.064 Uiso 1 1 calc R U . . .
H195 H 0.4966 0.4904 0.4075 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4821(4) 0.6106(7) 0.4169(5) 0.059(3) Uani 1 1 d . . . . .
H196 H 0.5092 0.6178 0.3980 0.071 Uiso 1 1 calc R U . . .
H197 H 0.4888 0.6358 0.4547 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4410(3) 0.6539(5) 0.3826(4) 0.038(2) Uani 1 1 d . . . . .
H145 H 0.4454 0.7145 0.3788 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4004(3) 0.6321(4) 0.4101(4) 0.0317(18) Uani 1 1 d . . . . .
C33 C 0.3664(3) 0.6736(4) 0.4354(3) 0.0248(16) Uani 1 1 d . . . . .
C34 C 0.3632(3) 0.7573(4) 0.4413(3) 0.0290(18) Uani 1 1 d . . . . .
H34 H 0.3842 0.7902 0.4252 0.035 Uiso 1 1 calc R U . . .
C35 C 0.3323(3) 0.7976(4) 0.4684(4) 0.0311(19) Uani 1 1 d . . . . .
C36 C 0.3291(3) 0.8844(5) 0.4751(4) 0.043(2) Uani 1 1 d . . . . .
C37 C 0.3538(4) 0.9592(5) 0.4601(6) 0.066(4) Uani 1 1 d . . . . .
H146 H 0.3787 0.9468 0.4379 0.079 Uiso 1 1 calc R U . . .
C38 C 0.3708(4) 1.0037(6) 0.5172(6) 0.065(3) Uani 1 1 d . . . . .
H198 H 0.3943 0.9694 0.5399 0.078 Uiso 1 1 calc R U . . .
H199 H 0.3850 1.0568 0.5096 0.078 Uiso 1 1 calc R U . . .
C39 C 0.3352(4) 1.0182(6) 0.5477(5) 0.066(3) Uani 1 1 d . . . . .
H200 H 0.3329 1.0781 0.5542 0.080 Uiso 1 1 calc R U . . .
H201 H 0.3425 0.9912 0.5849 0.080 Uiso 1 1 calc R U . . .
C40 C 0.2818(3) 1.0299(5) 0.4609(5) 0.055(3) Uani 1 1 d . . . . .
H202 H 0.2561 1.0632 0.4480 0.066 Uiso 1 1 calc R U . . .
C41 C 0.3167(4) 1.0151(5) 0.4294(5) 0.055(3) Uani 1 1 d . . . . .
H203 H 0.3173 1.0373 0.3930 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2892(4) 0.9867(5) 0.5186(5) 0.055(3) Uani 1 1 d . U . . .
H147 H 0.2638 0.9956 0.5408 0.066 Uiso 1 1 calc R U . . .
C43 C 0.2961(3) 0.8995(5) 0.5047(4) 0.044(2) Uani 1 1 d . . . . .
C44 C 0.2771(3) 0.8220(4) 0.5203(4) 0.0308(18) Uani 1 1 d . . . . .
N1 N 0.2382(2) 0.6599(4) 0.5468(3) 0.0223(13) Uani 1 1 d . . . . .
N2 N 0.2777(2) 0.5155(3) 0.5075(2) 0.0226(13) Uani 1 1 d . . . . .
N3 N 0.3388(2) 0.6156(3) 0.4548(3) 0.0227(13) Uani 1 1 d . . . . .
N4 N 0.30006(19) 0.7606(3) 0.4945(3) 0.0198(13) Uani 1 1 d . . . . .
Au1 Au 0.28821(2) 0.63807(2) 0.50043(2) 0.02670(10) Uani 1 1 d . . . . .
C45 C 0.2288(3) 0.8434(4) 0.3594(3) 0.0259(17) Uani 1 1 d . . . . .
H45 H 0.2316 0.9011 0.3543 0.031 Uiso 1 1 calc R U . . .
C46 C 0.1973(2) 0.8185(4) 0.3917(3) 0.0220(15) Uani 1 1 d . . . . .
C47 C 0.1683(3) 0.8706(4) 0.4179(4) 0.0283(18) Uani 1 1 d . . . . .
C48 C 0.1570(3) 0.9607(5) 0.4180(4) 0.036(2) Uani 1 1 d . . . . .
H148 H 0.1779 0.9956 0.3992 0.043 Uiso 1 1 calc R U . . .
C49 C 0.1560(3) 0.9849(5) 0.4788(4) 0.040(2) Uani 1 1 d . . . . .
H162 H 0.1727 1.0302 0.4965 0.049 Uiso 1 1 calc R U . . .
C50 C 0.1294(3) 0.9361(5) 0.5057(4) 0.047(2) Uani 1 1 d . . . . .
H163 H 0.1261 0.9441 0.5440 0.056 Uiso 1 1 calc R U . . .
C51 C 0.1067(3) 0.9651(5) 0.3892(5) 0.050(3) Uani 1 1 d . . . . .
H164 H 0.0961 1.0228 0.3891 0.060 Uiso 1 1 calc R U . . .
H165 H 0.1046 0.9469 0.3496 0.060 Uiso 1 1 calc R U . . .
C52 C 0.0770(3) 0.9128(6) 0.4182(5) 0.053(3) Uani 1 1 d . . . . .
H166 H 0.0617 0.8714 0.3916 0.064 Uiso 1 1 calc R U . . .
H167 H 0.0532 0.9473 0.4312 0.064 Uiso 1 1 calc R U . . .
C53 C 0.1053(3) 0.8679(5) 0.4701(4) 0.042(2) Uani 1 1 d . . . . .
H149 H 0.0865 0.8316 0.4909 0.050 Uiso 1 1 calc R U . . .
C54 C 0.1410(3) 0.8226(4) 0.4450(3) 0.0290(18) Uani 1 1 d . . . . .
C55 C 0.1527(2) 0.7393(4) 0.4354(3) 0.0247(16) Uani 1 1 d . . . . .
C56 C 0.1308(2) 0.6705(4) 0.4536(3) 0.0258(16) Uani 1 1 d . . . . .
H56 H 0.1083 0.6800 0.4768 0.031 Uiso 1 1 calc R U . . .
C57 C 0.1392(2) 0.5905(4) 0.4407(3) 0.0207(15) Uani 1 1 d . . . . .
C58 C 0.1150(2) 0.5200(4) 0.4565(3) 0.0234(16) Uani 1 1 d . . . . .
C59 C 0.0743(3) 0.5028(5) 0.4840(3) 0.0301(18) Uani 1 1 d . . . . .
H150 H 0.0619 0.5530 0.5002 0.036 Uiso 1 1 calc R U . . .
C60 C 0.0878(3) 0.4352(5) 0.5276(3) 0.0308(18) Uani 1 1 d . . . . .
H168 H 0.0836 0.4398 0.5658 0.037 Uiso 1 1 calc R U . . .
C61 C 0.1065(3) 0.3672(5) 0.5061(4) 0.0338(19) Uani 1 1 d . . . . .
H169 H 0.1167 0.3205 0.5283 0.041 Uiso 1 1 calc R U . . .
C62 C 0.0393(3) 0.4599(5) 0.4380(4) 0.040(2) Uani 1 1 d . . . . .
H170 H 0.0123 0.4428 0.4545 0.049 Uiso 1 1 calc R U . . .
H171 H 0.0292 0.4993 0.4072 0.049 Uiso 1 1 calc R U . . .
C63 C 0.0598(3) 0.3869(5) 0.4149(4) 0.041(2) Uani 1 1 d . . . . .
H172 H 0.0595 0.3945 0.3741 0.050 Uiso 1 1 calc R U . . .
H173 H 0.0414 0.3376 0.4203 0.050 Uiso 1 1 calc R U . . .
C64 C 0.1094(3) 0.3730(4) 0.4440(4) 0.0323(19) Uani 1 1 d . . . . .
H151 H 0.1242 0.3241 0.4293 0.039 Uiso 1 1 calc R U . . .
C65 C 0.1332(2) 0.4533(4) 0.4355(3) 0.0238(16) Uani 1 1 d . . . . .
C66 C 0.1701(2) 0.4787(4) 0.4079(3) 0.0222(15) Uani 1 1 d . . . . .
C67 C 0.1977(2) 0.4282(4) 0.3826(3) 0.0215(15) Uani 1 1 d . . . . .
H67 H 0.1925 0.3706 0.3844 0.026 Uiso 1 1 calc R U . . .
C68 C 0.2322(2) 0.4530(4) 0.3549(3) 0.0198(15) Uani 1 1 d . . . . .
C69 C 0.2602(2) 0.4015(4) 0.3268(3) 0.0253(16) Uani 1 1 d . . . . .
C70 C 0.2652(3) 0.3099(4) 0.3177(4) 0.0335(19) Uani 1 1 d . . . . .
H152 H 0.2440 0.2756 0.3363 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2589(3) 0.2987(5) 0.2532(4) 0.036(2) Uani 1 1 d . . . . .
H174 H 0.2638 0.2401 0.2445 0.043 Uiso 1 1 calc R U . . .
H175 H 0.2273 0.3132 0.2371 0.043 Uiso 1 1 calc R U . . .
C72 C 0.2899(3) 0.3490(5) 0.2271(3) 0.0323(19) Uani 1 1 d . . . . .
H176 H 0.2723 0.3848 0.1984 0.039 Uiso 1 1 calc R U . . .
H177 H 0.3095 0.3129 0.2079 0.039 Uiso 1 1 calc R U . . .
C73 C 0.3156(3) 0.2909(5) 0.3381(3) 0.0319(18) Uani 1 1 d . . . . .
H178 H 0.3257 0.2500 0.3654 0.038 Uiso 1 1 calc R U . . .
C74 C 0.3456(3) 0.3406(5) 0.3119(3) 0.0299(18) Uani 1 1 d . . . . .
H179 H 0.3778 0.3362 0.3194 0.036 Uiso 1 1 calc R U . . .
C75 C 0.3200(3) 0.4025(4) 0.2702(3) 0.0276(17) Uani 1 1 d . . . . .
H153 H 0.3408 0.4392 0.2527 0.033 Uiso 1 1 calc R U . . .
C76 C 0.2888(2) 0.4490(4) 0.3022(3) 0.0232(16) Uani 1 1 d . . . . .
C77 C 0.2796(2) 0.5326(4) 0.3148(3) 0.0208(15) Uani 1 1 d . . . . .
C78 C 0.2999(2) 0.6007(4) 0.2950(3) 0.0250(16) Uani 1 1 d . . . . .
H78 H 0.3232 0.5910 0.2728 0.030 Uiso 1 1 calc R U . . .
C79 C 0.2894(2) 0.6814(4) 0.3046(3) 0.0232(16) Uani 1 1 d . . . . .
C80 C 0.3089(3) 0.7515(4) 0.2816(3) 0.0279(17) Uani 1 1 d . . . . .
C81 C 0.3426(3) 0.7672(5) 0.2436(4) 0.040(2) Uani 1 1 d . . . . .
H154 H 0.3565 0.7155 0.2313 0.048 Uiso 1 1 calc R U . . .
C82 C 0.3178(3) 0.8168(5) 0.1943(4) 0.041(2) Uani 1 1 d . . . . .
H156 H 0.3395 0.8329 0.1690 0.050 Uiso 1 1 calc R U . . .
H157 H 0.2939 0.7822 0.1726 0.050 Uiso 1 1 calc R U . . .
C83 C 0.2969(3) 0.8908(5) 0.2143(4) 0.046(2) Uani 1 1 d . . . . .
H158 H 0.2638 0.8894 0.2009 0.055 Uiso 1 1 calc R U . . .
H159 H 0.3095 0.9399 0.1977 0.055 Uiso 1 1 calc R U . . .
C84 C 0.3781(3) 0.8262(5) 0.2749(4) 0.042(2) Uani 1 1 d . . . . .
H160 H 0.4100 0.8160 0.2805 0.050 Uiso 1 1 calc R U . . .
C85 C 0.3578(3) 0.8988(5) 0.2950(4) 0.038(2) Uani 1 1 d . . . . .
H161 H 0.3745 0.9412 0.3162 0.046 Uiso 1 1 calc R U . . .
C86 C 0.3050(3) 0.8990(4) 0.2774(4) 0.035(2) Uani 1 1 d . . . . .
H155 H 0.2900 0.9486 0.2910 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2889(3) 0.8201(5) 0.2996(4) 0.0305(18) Uani 1 1 d . . . . .
C88 C 0.2569(2) 0.7938(4) 0.3335(3) 0.0212(15) Uani 1 1 d . . . . .
N5 N 0.18772(19) 0.7377(3) 0.4042(3) 0.0203(13) Uani 1 1 d . . . . .
N6 N 0.17249(19) 0.5636(3) 0.4111(3) 0.0212(13) Uani 1 1 d . . . . .
N7 N 0.24537(19) 0.5336(3) 0.3477(2) 0.0200(13) Uani 1 1 d . . . . .
N8 N 0.2575(2) 0.7081(3) 0.3359(3) 0.0217(13) Uani 1 1 d . . . . .
Au2 Au 0.21611(2) 0.63600(2) 0.37535(2) 0.02432(10) Uani 1 1 d . . . . .
C89 C 0.5227(3) 0.8225(4) 0.5825(3) 0.0252(16) Uani 1 1 d . . . . .
C90 C 0.5026(3) 0.8693(5) 0.5376(4) 0.035(2) Uani 1 1 d . . . . .
C91 C 0.5125(3) 0.8610(5) 0.4828(4) 0.040(2) Uani 1 1 d . . . . .
C92 C 0.5439(3) 0.8035(5) 0.4712(4) 0.039(2) Uani 1 1 d . . . . .
C93 C 0.5623(3) 0.7530(5) 0.5140(4) 0.036(2) Uani 1 1 d . . . . .
C94 C 0.5521(3) 0.7622(5) 0.5668(3) 0.0295(18) Uani 1 1 d . . . . .
F1 F 0.47125(18) 0.9274(3) 0.5434(2) 0.0475(14) Uani 1 1 d . . . . .
F2 F 0.4906(2) 0.9079(3) 0.4418(2) 0.0606(17) Uani 1 1 d . . . . .
F3 F 0.5536(2) 0.7958(3) 0.4201(2) 0.0620(17) Uani 1 1 d . . . . .
F4 F 0.59231(19) 0.6941(3) 0.5034(2) 0.0543(15) Uani 1 1 d . . . . .
F5 F 0.57234(16) 0.7108(3) 0.6066(2) 0.0381(11) Uani 1 1 d . . . . .
C95 C 0.4785(2) 0.9023(5) 0.6587(3) 0.0269(17) Uani 1 1 d . . . . .
C96 C 0.4970(3) 0.9811(5) 0.6580(3) 0.0296(18) Uani 1 1 d . . . . .
C97 C 0.4748(3) 1.0524(5) 0.6689(3) 0.0328(19) Uani 1 1 d . . . . .
C98 C 0.4305(3) 1.0486(5) 0.6780(3) 0.036(2) Uani 1 1 d . . . . .
C99 C 0.4108(3) 0.9727(6) 0.6799(4) 0.038(2) Uani 1 1 d . . . . .
C100 C 0.4347(3) 0.9015(5) 0.6717(3) 0.0328(19) Uani 1 1 d . . . . .
F6 F 0.53981(14) 0.9904(3) 0.64638(19) 0.0322(10) Uani 1 1 d . . . . .
F7 F 0.49701(18) 1.1257(3) 0.6709(2) 0.0398(12) Uani 1 1 d . . . . .
F8 F 0.40666(18) 1.1165(3) 0.6868(2) 0.0451(13) Uani 1 1 d . . . . .
F9 F 0.36716(16) 0.9654(3) 0.6912(2) 0.0485(13) Uani 1 1 d . . . . .
F10 F 0.41224(15) 0.8307(3) 0.6783(2) 0.0401(12) Uani 1 1 d . . . . .
C101 C 0.4823(2) 0.7322(5) 0.6481(3) 0.0268(17) Uani 1 1 d . . . . .
C102 C 0.4417(3) 0.7203(5) 0.6112(4) 0.0349(19) Uani 1 1 d . . . . .
C103 C 0.4152(3) 0.6518(6) 0.6089(4) 0.040(2) Uani 1 1 d . . . . .
C104 C 0.4284(3) 0.5868(5) 0.6443(4) 0.0349(19) Uani 1 1 d . . . . .
C105 C 0.4691(3) 0.5922(5) 0.6796(3) 0.0302(18) Uani 1 1 d . . . . .
C106 C 0.4952(3) 0.6651(5) 0.6805(3) 0.0276(17) Uani 1 1 d . . . . .
F11 F 0.42562(16) 0.7816(3) 0.5752(2) 0.0434(12) Uani 1 1 d . . . . .
F12 F 0.37579(18) 0.6462(4) 0.5740(2) 0.0567(16) Uani 1 1 d . . . . .
F13 F 0.40269(17) 0.5189(3) 0.6435(2) 0.0481(13) Uani 1 1 d . . . . .
F14 F 0.48301(15) 0.5294(3) 0.7141(2) 0.0351(11) Uani 1 1 d . . . . .
F15 F 0.53499(14) 0.6620(2) 0.71501(19) 0.0310(10) Uani 1 1 d . . . . .
C107 C 0.5548(3) 0.8316(4) 0.6950(3) 0.0261(17) Uani 1 1 d . . . . .
C108 C 0.5501(3) 0.8244(5) 0.7519(4) 0.0304(18) Uani 1 1 d . . . . .
C109 C 0.5834(3) 0.8411(5) 0.7965(4) 0.038(2) Uani 1 1 d . . . . .
C110 C 0.6260(3) 0.8665(5) 0.7858(4) 0.036(2) Uani 1 1 d . . . . .
C111 C 0.6325(3) 0.8737(4) 0.7317(4) 0.033(2) Uani 1 1 d . . . . .
C112 C 0.5985(3) 0.8570(4) 0.6885(3) 0.0274(17) Uani 1 1 d . . . . .
F16 F 0.50897(14) 0.8014(3) 0.76436(19) 0.0350(11) Uani 1 1 d . . . . .
F17 F 0.57563(18) 0.8322(3) 0.8489(2) 0.0507(13) Uani 1 1 d . . . . .
F18 F 0.65929(19) 0.8836(4) 0.8289(3) 0.0576(15) Uani 1 1 d . . . . .
F19 F 0.67385(15) 0.8994(3) 0.7213(2) 0.0417(12) Uani 1 1 d . . . . .
F20 F 0.60848(15) 0.8706(3) 0.6359(2) 0.0343(11) Uani 1 1 d . . . . .
B1 B 0.5107(3) 0.8222(5) 0.6476(4) 0.031(2) Uani 1 1 d . . . . .
C113 C 0.0513(3) 0.3523(6) 0.2219(4) 0.044(2) Uani 1 1 d . . . . .
C114 C 0.0309(3) 0.4261(6) 0.2082(5) 0.056(3) Uani 1 1 d . . . . .
C115 C -0.0070(3) 0.4553(7) 0.2322(6) 0.073(4) Uani 1 1 d . . . . .
C116 C -0.0250(4) 0.4065(10) 0.2681(6) 0.075(4) Uani 1 1 d . . . . .
C117 C -0.0069(4) 0.3311(9) 0.2821(5) 0.068(3) Uani 1 1 d . . . . .
C118 C 0.0302(3) 0.3039(7) 0.2586(5) 0.055(3) Uani 1 1 d . . . . .
F21 F 0.04612(18) 0.4779(3) 0.1712(3) 0.0606(16) Uani 1 1 d . . . . .
F22 F -0.0239(2) 0.5311(4) 0.2165(4) 0.095(3) Uani 1 1 d . . . . .
F23 F -0.0606(2) 0.4360(6) 0.2913(4) 0.108(3) Uani 1 1 d . . . . .
F24 F -0.0242(2) 0.2825(5) 0.3180(3) 0.088(2) Uani 1 1 d . . . . .
F25 F 0.0449(2) 0.2292(4) 0.2735(3) 0.0597(16) Uani 1 1 d . . . . .
C119 C 0.1229(3) 0.2439(5) 0.2197(4) 0.035(2) Uani 1 1 d . . . . .
C120 C 0.1392(3) 0.1764(5) 0.1933(4) 0.038(2) Uani 1 1 d . . . . .
C121 C 0.1660(3) 0.1163(5) 0.2198(4) 0.046(2) Uani 1 1 d . . . . .
C122 C 0.1789(4) 0.1177(6) 0.2778(4) 0.049(2) Uani 1 1 d . . . . .
C123 C 0.1634(3) 0.1829(7) 0.3053(4) 0.050(3) Uani 1 1 d . . . . .
C124 C 0.1384(3) 0.2431(5) 0.2780(4) 0.039(2) Uani 1 1 d . . . . .
F26 F 0.12858(18) 0.1672(3) 0.1367(2) 0.0445(12) Uani 1 1 d . . . . .
F27 F 0.1822(2) 0.0549(3) 0.1906(3) 0.0632(16) Uani 1 1 d . . . . .
F28 F 0.2059(2) 0.0600(4) 0.3045(3) 0.0692(18) Uani 1 1 d . . . . .
F29 F 0.1762(2) 0.1877(4) 0.3627(2) 0.0638(16) Uani 1 1 d . . . . .
F30 F 0.12645(18) 0.3074(3) 0.3088(2) 0.0507(14) Uani 1 1 d . . . . .
C125 C 0.1335(3) 0.3935(5) 0.1871(4) 0.0332(19) Uani 1 1 d . . . . .
C126 C 0.1414(3) 0.4605(5) 0.2232(4) 0.036(2) Uani 1 1 d . . . . .
C127 C 0.1745(3) 0.5187(5) 0.2187(4) 0.041(3) Uani 1 1 d . . . . .
C128 C 0.2025(3) 0.5098(6) 0.1798(4) 0.046(3) Uani 1 1 d . . . . .
C129 C 0.1982(3) 0.4424(6) 0.1446(4) 0.043(2) Uani 1 1 d . . . . .
C130 C 0.1646(3) 0.3860(5) 0.1507(4) 0.037(2) Uani 1 1 d . . . . .
F31 F 0.11579(17) 0.4746(3) 0.2637(2) 0.0487(13) Uani 1 1 d . . . . .
F32 F 0.17764(18) 0.5854(3) 0.2533(2) 0.0542(16) Uani 1 1 d . . . . .
F33 F 0.23558(18) 0.5656(3) 0.1757(3) 0.0612(18) Uani 1 1 d . . . . .
F34 F 0.22588(17) 0.4318(4) 0.1074(3) 0.0575(15) Uani 1 1 d . . . . .
F35 F 0.16200(17) 0.3211(3) 0.1153(2) 0.0467(13) Uani 1 1 d . . . . .
C131 C 0.0662(3) 0.3044(5) 0.1248(4) 0.040(2) Uani 1 1 d . . . . .
C132 C 0.0630(3) 0.3540(6) 0.0782(5) 0.052(3) Uani 1 1 d . . . . .
C133 C 0.0357(4) 0.3397(8) 0.0263(6) 0.066(3) Uani 1 1 d . . . . .
C134 C 0.0098(4) 0.2706(8) 0.0217(5) 0.062(3) Uani 1 1 d . . . . .
C135 C 0.0110(3) 0.2188(6) 0.0647(5) 0.054(3) Uani 1 1 d . . . . .
C136 C 0.0380(3) 0.2350(5) 0.1155(4) 0.041(2) Uani 1 1 d . . . . .
F36 F 0.0872(2) 0.4248(4) 0.0793(3) 0.0700(19) Uani 1 1 d . . . . .
F37 F 0.0353(3) 0.3912(5) -0.0167(3) 0.099(3) Uani 1 1 d . . . . .
F38 F -0.0170(2) 0.2530(5) -0.0287(3) 0.082(2) Uani 1 1 d . . . . .
F39 F -0.0150(2) 0.1502(4) 0.0602(3) 0.074(2) Uani 1 1 d . . . . .
F40 F 0.03714(19) 0.1808(3) 0.1582(2) 0.0563(15) Uani 1 1 d . . . . .
B2 B 0.0937(3) 0.3221(6) 0.1890(5) 0.038(2) Uani 1 1 d . . . . .
C137 C 0.0610(4) 0.6347(7) 0.2964(7) 0.083(4) Uani 1 1 d . . . . .
H137 H 0.0714 0.6022 0.3303 0.124 Uiso 1 1 calc R U . . .
H138 H 0.0685 0.6056 0.2634 0.124 Uiso 1 1 calc R U . . .
H139 H 0.0280 0.6425 0.2925 0.124 Uiso 1 1 calc R U . . .
C138 C 0.0831(4) 0.7130(8) 0.3010(5) 0.061(3) Uani 1 1 d . . . . .
N9 N 0.1006(4) 0.7764(8) 0.3056(4) 0.081(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C44 1.361(11) . ?
C1 C2 1.364(11) . ?
C1 H1 0.9500 . ?
C2 N1 1.408(9) . ?
C2 C3 1.428(10) . ?
C3 C10 1.338(11) . ?
C3 C4 1.483(10) . ?
C4 C7 1.514(12) . ?
C4 C5 1.524(13) . ?
C4 H140 1.0000 . ?
C5 C6 1.473(12) . ?
C5 H180 0.9900 . ?
C5 H181 0.9900 . ?
C6 C9 1.564(12) . ?
C6 H182 0.9900 . ?
C6 H183 0.9900 . ?
C7 C8 1.382(13) . ?
C7 H184 0.9500 . ?
C8 C9 1.521(12) . ?
C8 H185 0.9500 . ?
C9 C10 1.509(11) . ?
C9 H141 1.0000 . ?
C10 C11 1.401(11) . ?
C11 N1 1.376(10) . ?
C11 C12 1.386(10) . ?
C12 C13 1.381(11) . ?
C12 H12 0.9500 . ?
C13 N2 1.386(10) . ?
C13 C14 1.438(10) . ?
C14 C21 1.315(12) . ?
C14 C15 1.503(12) . ?
C15 C18 1.535(13) . ?
C15 C16 1.572(14) . ?
C15 H142 1.0000 . ?
C16 C17 1.462(15) . ?
C16 H186 0.9900 . ?
C16 H187 0.9900 . ?
C17 C20 1.586(15) . ?
C17 H188 0.9900 . ?
C17 H189 0.9900 . ?
C18 C19 1.346(14) . ?
C18 H190 0.9500 . ?
C19 C20 1.562(15) . ?
C19 H191 0.9500 . ?
C20 C21 1.508(10) . ?
C20 H143 1.0000 . ?
C21 C22 1.432(11) . ?
C22 C23 1.369(11) . ?
C22 N2 1.390(9) . ?
C23 C24 1.370(11) . ?
C23 H23 0.9500 . ?
C24 N3 1.387(9) . ?
C24 C25 1.417(11) . ?
C25 C32 1.348(11) . ?
C25 C26 1.500(10) . ?
C26 C29 1.491(13) . ?
C26 C27 1.525(12) . ?
C26 H144 1.0000 . ?
C27 C28 1.399(12) . ?
C27 H192 0.9500 . ?
C28 C31 1.535(12) . ?
C28 H193 0.9500 . ?
C29 C30 1.471(15) . ?
C29 H194 0.9900 . ?
C29 H195 0.9900 . ?
C30 C31 1.535(14) . ?
C30 H196 0.9900 . ?
C30 H197 0.9900 . ?
C31 C32 1.508(12) . ?
C31 H145 1.0000 . ?
C32 C33 1.426(10) . ?
C33 C34 1.372(10) . ?
C33 N3 1.379(10) . ?
C34 C35 1.374(11) . ?
C34 H34 0.9500 . ?
C35 N4 1.365(10) . ?
C35 C36 1.425(10) . ?
C36 C43 1.323(12) . ?
C36 C37 1.493(12) . ?
C37 C41 1.530(15) . ?
C37 C38 1.566(17) . ?
C37 H146 1.0000 . ?
C38 C39 1.398(15) . ?
C38 H198 0.9900 . ?
C38 H199 0.9900 . ?
C39 C42 1.527(16) . ?
C39 H200 0.9900 . ?
C39 H201 0.9900 . ?
C40 C41 1.398(14) . ?
C40 C42 1.542(15) . ?
C40 H202 0.9500 . ?
C41 H203 0.9500 . ?
C42 C43 1.477(11) . ?
C42 H147 1.0000 . ?
C43 C44 1.454(11) . ?
C44 N4 1.406(9) . ?
N1 Au1 2.024(6) . ?
N2 Au1 2.029(6) . ?
N3 Au1 2.027(6) . ?
N4 Au1 2.031(5) . ?
C45 C46 1.368(11) . ?
C45 C88 1.379(10) . ?
C45 H45 0.9500 . ?
C46 N5 1.387(9) . ?
C46 C47 1.425(10) . ?
C47 C54 1.363(11) . ?
C47 C48 1.503(10) . ?
C48 C49 1.521(13) . ?
C48 C51 1.549(12) . ?
C48 H148 1.0000 . ?
C49 C50 1.355(13) . ?
C49 H162 0.9500 . ?
C50 C53 1.513(13) . ?
C50 H163 0.9500 . ?
C51 C52 1.477(14) . ?
C51 H164 0.9900 . ?
C51 H165 0.9900 . ?
C52 C53 1.574(14) . ?
C52 H166 0.9900 . ?
C52 H167 0.9900 . ?
C53 C54 1.495(11) . ?
C53 H149 1.0000 . ?
C54 C55 1.426(10) . ?
C55 N5 1.375(9) . ?
C55 C56 1.399(10) . ?
C56 C57 1.369(10) . ?
C56 H56 0.9500 . ?
C57 N6 1.379(9) . ?
C57 C58 1.434(10) . ?
C58 C65 1.345(10) . ?
C58 C59 1.493(10) . ?
C59 C60 1.530(11) . ?
C59 C62 1.564(12) . ?
C59 H150 1.0000 . ?
C60 C61 1.374(11) . ?
C60 H168 0.9500 . ?
C61 C64 1.514(12) . ?
C61 H169 0.9500 . ?
C62 C63 1.481(12) . ?
C62 H170 0.9900 . ?
C62 H171 0.9900 . ?
C63 C64 1.547(12) . ?
C63 H172 0.9900 . ?
C63 H173 0.9900 . ?
C64 C65 1.514(10) . ?
C64 H151 1.0000 . ?
C65 C66 1.428(10) . ?
C66 C67 1.371(10) . ?
C66 N6 1.384(9) . ?
C67 C68 1.367(10) . ?
C67 H67 0.9500 . ?
C68 N7 1.385(9) . ?
C68 C69 1.423(10) . ?
C69 C76 1.351(10) . ?
C69 C70 1.516(10) . ?
C70 C73 1.534(12) . ?
C70 C71 1.545(12) . ?
C70 H152 1.0000 . ?
C71 C72 1.447(12) . ?
C71 H174 0.9900 . ?
C71 H175 0.9900 . ?
C72 C75 1.530(11) . ?
C72 H176 0.9900 . ?
C72 H177 0.9900 . ?
C73 C74 1.421(11) . ?
C73 H178 0.9500 . ?
C74 C75 1.538(11) . ?
C74 H179 0.9500 . ?
C75 C76 1.499(10) . ?
C75 H153 1.0000 . ?
C76 C77 1.429(10) . ?
C77 C78 1.380(10) . ?
C77 N7 1.384(9) . ?
C78 C79 1.377(10) . ?
C78 H78 0.9500 . ?
C79 N8 1.371(9) . ?
C79 C80 1.429(10) . ?
C80 C87 1.365(11) . ?
C80 C81 1.480(11) . ?
C81 C82 1.526(13) . ?
C81 C84 1.536(13) . ?
C81 H154 1.0000 . ?
C82 C83 1.468(13) . ?
C82 H156 0.9900 . ?
C82 H157 0.9900 . ?
C83 C86 1.507(13) . ?
C83 H158 0.9900 . ?
C83 H159 0.9900 . ?
C84 C85 1.443(12) . ?
C84 H160 0.9500 . ?
C85 C86 1.564(11) . ?
C85 H161 0.9500 . ?
C86 C87 1.496(10) . ?
C86 H155 1.0000 . ?
C87 C88 1.411(11) . ?
C88 N8 1.395(9) . ?
N5 Au2 2.028(6) . ?
N6 Au2 2.038(6) . ?
N7 Au2 2.038(6) . ?
N8 Au2 2.037(6) . ?
C89 C90 1.379(11) . ?
C89 C94 1.404(10) . ?
C89 B1 1.661(12) . ?
C90 F1 1.351(9) . ?
C90 C91 1.400(13) . ?
C91 F2 1.335(9) . ?
C91 C92 1.381(12) . ?
C92 F3 1.314(10) . ?
C92 C93 1.365(12) . ?
C93 C94 1.358(12) . ?
C93 F4 1.361(9) . ?
C94 F5 1.341(9) . ?
C95 C100 1.384(11) . ?
C95 C96 1.395(11) . ?
C95 B1 1.664(11) . ?
C96 F6 1.353(9) . ?
C96 C97 1.381(11) . ?
C97 F7 1.359(9) . ?
C97 C98 1.367(12) . ?
C98 F8 1.346(9) . ?
C98 C99 1.371(13) . ?
C99 F9 1.370(10) . ?
C99 C100 1.390(12) . ?
C100 F10 1.352(10) . ?
C101 C106 1.361(10) . ?
C101 C102 1.396(11) . ?
C101 B1 1.691(12) . ?
C102 F11 1.360(9) . ?
C102 C103 1.361(13) . ?
C103 F12 1.335(10) . ?
C103 C104 1.377(13) . ?
C104 F13 1.340(9) . ?
C104 C105 1.370(12) . ?
C105 F14 1.341(9) . ?
C105 C106 1.415(11) . ?
C106 F15 1.337(9) . ?
C107 C112 1.394(11) . ?
C107 C108 1.403(11) . ?
C107 B1 1.606(13) . ?
C108 F16 1.357(9) . ?
C108 C109 1.371(12) . ?
C109 F17 1.326(10) . ?
C109 C110 1.394(13) . ?
C110 F18 1.346(10) . ?
C110 C111 1.351(13) . ?
C111 F19 1.359(9) . ?
C111 C112 1.361(12) . ?
C112 F20 1.363(9) . ?
C113 C114 1.362(14) . ?
C113 C118 1.401(14) . ?
C113 B2 1.664(13) . ?
C114 F21 1.355(13) . ?
C114 C115 1.424(15) . ?
C115 C116 1.344(19) . ?
C115 F22 1.362(14) . ?
C116 C117 1.359(19) . ?
C116 F23 1.359(13) . ?
C117 F24 1.332(15) . ?
C117 C118 1.388(15) . ?
C118 F25 1.321(13) . ?
C119 C120 1.391(12) . ?
C119 C124 1.410(13) . ?
C119 B2 1.648(14) . ?
C120 C121 1.358(13) . ?
C120 F26 1.359(10) . ?
C121 F27 1.353(11) . ?
C121 C122 1.389(14) . ?
C122 F28 1.333(12) . ?
C122 C123 1.368(15) . ?
C123 C124 1.337(14) . ?
C123 F29 1.379(11) . ?
C124 F30 1.360(10) . ?
C125 C130 1.376(12) . ?
C125 C126 1.391(12) . ?
C125 B2 1.664(12) . ?
C126 F31 1.346(10) . ?
C126 C127 1.382(12) . ?
C127 C128 1.353(14) . ?
C127 F32 1.362(10) . ?
C128 F33 1.353(10) . ?
C128 C129 1.381(14) . ?
C129 F34 1.316(11) . ?
C129 C130 1.380(12) . ?
C130 F35 1.351(10) . ?
C131 C132 1.373(14) . ?
C131 C136 1.404(11) . ?
C131 B2 1.658(14) . ?
C132 F36 1.357(11) . ?
C132 C133 1.401(16) . ?
C133 F37 1.330(14) . ?
C133 C134 1.356(16) . ?
C134 C135 1.331(16) . ?
C134 F38 1.376(12) . ?
C135 F39 1.353(11) . ?
C135 C136 1.379(14) . ?
C136 F40 1.357(11) . ?
C137 C138 1.428(17) . ?
C137 H137 0.9800 . ?
C137 H138 0.9800 . ?
C137 H139 0.9800 . ?
C138 N9 1.152(15) . ?

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
C44 C1 C2 126.8(7) . . ?
C44 C1 H1 116.6 . . ?
C2 C1 H1 116.6 . . ?
C1 C2 N1 124.9(7) . . ?
C1 C2 C3 127.4(6) . . ?
N1 C2 C3 107.6(6) . . ?
C10 C3 C2 107.6(7) . . ?
C10 C3 C4 115.3(7) . . ?
C2 C3 C4 137.0(7) . . ?
C3 C4 C7 106.8(7) . . ?
C3 C4 C5 105.7(7) . . ?
C7 C4 C5 105.1(7) . . ?
C3 C4 H140 112.9 . . ?
C7 C4 H140 112.9 . . ?
C5 C4 H140 112.9 . . ?
C6 C5 C4 112.0(7) . . ?
C6 C5 H180 109.2 . . ?
C4 C5 H180 109.2 . . ?
C6 C5 H181 109.2 . . ?
C4 C5 H181 109.2 . . ?
H180 C5 H181 107.9 . . ?
C5 C6 C9 110.3(7) . . ?
C5 C6 H182 109.6 . . ?
C9 C6 H182 109.6 . . ?
C5 C6 H183 109.6 . . ?
C9 C6 H183 109.6 . . ?
H182 C6 H183 108.1 . . ?
C8 C7 C4 113.4(8) . . ?
C8 C7 H184 123.3 . . ?
C4 C7 H184 123.3 . . ?
C7 C8 C9 113.4(8) . . ?
C7 C8 H185 123.3 . . ?
C9 C8 H185 123.3 . . ?
C10 C9 C8 107.0(7) . . ?
C10 C9 C6 104.4(7) . . ?
C8 C9 C6 104.7(7) . . ?
C10 C9 H141 113.3 . . ?
C8 C9 H141 113.3 . . ?
C6 C9 H141 113.3 . . ?
C3 C10 C11 109.1(7) . . ?
C3 C10 C9 114.0(7) . . ?
C11 C10 C9 136.8(7) . . ?
N1 C11 C12 125.6(7) . . ?
N1 C11 C10 109.1(6) . . ?
C12 C11 C10 125.3(7) . . ?
C13 C12 C11 124.7(7) . . ?
C13 C12 H12 117.7 . . ?
C11 C12 H12 117.7 . . ?
C12 C13 N2 126.3(6) . . ?
C12 C13 C14 126.1(7) . . ?
N2 C13 C14 107.5(7) . . ?
C21 C14 C13 108.3(7) . . ?
C21 C14 C15 117.4(7) . . ?
C13 C14 C15 134.3(8) . . ?
C14 C15 C18 105.3(8) . . ?
C14 C15 C16 103.4(8) . . ?
C18 C15 C16 103.5(7) . . ?
C14 C15 H142 114.5 . . ?
C18 C15 H142 114.5 . . ?
C16 C15 H142 114.5 . . ?
C17 C16 C15 111.4(8) . . ?
C17 C16 H186 109.4 . . ?
C15 C16 H186 109.4 . . ?
C17 C16 H187 109.4 . . ?
C15 C16 H187 109.4 . . ?
H186 C16 H187 108.0 . . ?
C16 C17 C20 113.1(8) . . ?
C16 C17 H188 109.0 . . ?
C20 C17 H188 109.0 . . ?
C16 C17 H189 109.0 . . ?
C20 C17 H189 109.0 . . ?
H188 C17 H189 107.8 . . ?
C19 C18 C15 115.8(9) . . ?
C19 C18 H190 122.1 . . ?
C15 C18 H190 122.1 . . ?
C18 C19 C20 114.3(9) . . ?
C18 C19 H191 122.9 . . ?
C20 C19 H191 122.9 . . ?
C21 C20 C19 104.7(8) . . ?
C21 C20 C17 102.7(8) . . ?
C19 C20 C17 103.5(8) . . ?
C21 C20 H143 114.8 . . ?
C19 C20 H143 114.8 . . ?
C17 C20 H143 114.8 . . ?
C14 C21 C22 109.4(7) . . ?
C14 C21 C20 115.6(8) . . ?
C22 C21 C20 135.0(8) . . ?
C23 C22 N2 125.5(6) . . ?
C23 C22 C21 127.5(7) . . ?
N2 C22 C21 107.0(7) . . ?
C22 C23 C24 126.9(7) . . ?
C22 C23 H23 116.5 . . ?
C24 C23 H23 116.5 . . ?
C23 C24 N3 125.1(7) . . ?
C23 C24 C25 126.7(7) . . ?
N3 C24 C25 108.1(6) . . ?
C32 C25 C24 108.6(7) . . ?
C32 C25 C26 114.6(7) . . ?
C24 C25 C26 136.7(7) . . ?
C29 C26 C25 105.8(7) . . ?
C29 C26 C27 106.4(8) . . ?
C25 C26 C27 105.3(6) . . ?
C29 C26 H144 112.9 . . ?
C25 C26 H144 112.9 . . ?
C27 C26 H144 112.9 . . ?
C28 C27 C26 112.5(7) . . ?
C28 C27 H192 123.8 . . ?
C26 C27 H192 123.8 . . ?
C27 C28 C31 113.5(8) . . ?
C27 C28 H193 123.2 . . ?
C31 C28 H193 123.2 . . ?
C30 C29 C26 113.2(8) . . ?
C30 C29 H194 108.9 . . ?
C26 C29 H194 108.9 . . ?
C30 C29 H195 108.9 . . ?
C26 C29 H195 108.9 . . ?
H194 C29 H195 107.8 . . ?
C29 C30 C31 110.5(8) . . ?
C29 C30 H196 109.6 . . ?
C31 C30 H196 109.6 . . ?
C29 C30 H197 109.6 . . ?
C31 C30 H197 109.6 . . ?
H196 C30 H197 108.1 . . ?
C32 C31 C28 105.4(7) . . ?
C32 C31 C30 106.4(8) . . ?
C28 C31 C30 104.1(7) . . ?
C32 C31 H145 113.4 . . ?
C28 C31 H145 113.4 . . ?
C30 C31 H145 113.4 . . ?
C25 C32 C33 107.4(7) . . ?
C25 C32 C31 114.4(7) . . ?
C33 C32 C31 138.2(7) . . ?
C34 C33 N3 126.0(7) . . ?
C34 C33 C32 125.3(7) . . ?
N3 C33 C32 108.7(6) . . ?
C33 C34 C35 125.8(7) . . ?
C33 C34 H34 117.1 . . ?
C35 C34 H34 117.1 . . ?
N4 C35 C34 125.3(6) . . ?
N4 C35 C36 108.8(7) . . ?
C34 C35 C36 126.0(8) . . ?
C43 C36 C35 108.2(8) . . ?
C43 C36 C37 114.4(7) . . ?
C35 C36 C37 137.3(8) . . ?
C36 C37 C41 104.8(8) . . ?
C36 C37 C38 105.6(9) . . ?
C41 C37 C38 105.1(8) . . ?
C36 C37 H146 113.5 . . ?
C41 C37 H146 113.5 . . ?
C38 C37 H146 113.5 . . ?
C39 C38 C37 111.9(9) . . ?
C39 C38 H198 109.2 . . ?
C37 C38 H198 109.2 . . ?
C39 C38 H199 109.2 . . ?
C37 C38 H199 109.2 . . ?
H198 C38 H199 107.9 . . ?
C38 C39 C42 113.6(10) . . ?
C38 C39 H200 108.9 . . ?
C42 C39 H200 108.9 . . ?
C38 C39 H201 108.9 . . ?
C42 C39 H201 108.9 . . ?
H200 C39 H201 107.7 . . ?
C41 C40 C42 113.5(8) . . ?
C41 C40 H202 123.3 . . ?
C42 C40 H202 123.3 . . ?
C40 C41 C37 112.3(9) . . ?
C40 C41 H203 123.9 . . ?
C37 C41 H203 123.9 . . ?
C43 C42 C39 106.2(8) . . ?
C43 C42 C40 103.7(8) . . ?
C39 C42 C40 104.6(8) . . ?
C43 C42 H147 113.8 . . ?
C39 C42 H147 113.8 . . ?
C40 C42 H147 113.8 . . ?
C36 C43 C44 109.2(7) . . ?
C36 C43 C42 116.2(8) . . ?
C44 C43 C42 134.4(8) . . ?
C1 C44 N4 126.9(7) . . ?
C1 C44 C43 127.6(7) . . ?
N4 C44 C43 105.5(7) . . ?
C11 N1 C2 106.5(6) . . ?
C11 N1 Au1 127.5(5) . . ?
C2 N1 Au1 126.0(5) . . ?
C13 N2 C22 107.8(6) . . ?
C13 N2 Au1 126.4(5) . . ?
C22 N2 Au1 125.7(5) . . ?
C33 N3 C24 107.2(6) . . ?
C33 N3 Au1 126.3(5) . . ?
C24 N3 Au1 126.1(5) . . ?
C35 N4 C44 108.3(6) . . ?
C35 N4 Au1 127.4(5) . . ?
C44 N4 Au1 124.3(5) . . ?
N1 Au1 N3 179.3(2) . . ?
N1 Au1 N2 89.4(2) . . ?
N3 Au1 N2 90.3(2) . . ?
N1 Au1 N4 91.0(2) . . ?
N3 Au1 N4 89.3(2) . . ?
N2 Au1 N4 178.7(2) . . ?
C46 C45 C88 126.9(7) . . ?
C46 C45 H45 116.6 . . ?
C88 C45 H45 116.6 . . ?
C45 C46 N5 125.9(6) . . ?
C45 C46 C47 126.2(6) . . ?
N5 C46 C47 107.9(6) . . ?
C54 C47 C46 108.6(6) . . ?
C54 C47 C48 114.0(7) . . ?
C46 C47 C48 137.0(7) . . ?
C47 C48 C49 106.8(7) . . ?
C47 C48 C51 104.2(7) . . ?
C49 C48 C51 105.0(7) . . ?
C47 C48 H148 113.3 . . ?
C49 C48 H148 113.3 . . ?
C51 C48 H148 113.3 . . ?
C50 C49 C48 114.2(8) . . ?
C50 C49 H162 122.9 . . ?
C48 C49 H162 122.9 . . ?
C49 C50 C53 114.7(9) . . ?
C49 C50 H163 122.6 . . ?
C53 C50 H163 122.6 . . ?
C52 C51 C48 111.7(8) . . ?
C52 C51 H164 109.3 . . ?
C48 C51 H164 109.3 . . ?
C52 C51 H165 109.3 . . ?
C48 C51 H165 109.3 . . ?
H164 C51 H165 107.9 . . ?
C51 C52 C53 110.9(8) . . ?
C51 C52 H166 109.5 . . ?
C53 C52 H166 109.5 . . ?
C51 C52 H167 109.5 . . ?
C53 C52 H167 109.5 . . ?
H166 C52 H167 108.0 . . ?
C54 C53 C50 106.6(7) . . ?
C54 C53 C52 103.5(8) . . ?
C50 C53 C52 104.9(7) . . ?
C54 C53 H149 113.6 . . ?
C50 C53 H149 113.6 . . ?
C52 C53 H149 113.6 . . ?
C47 C54 C55 106.7(7) . . ?
C47 C54 C53 115.2(6) . . ?
C55 C54 C53 137.7(7) . . ?
N5 C55 C56 125.7(6) . . ?
N5 C55 C54 109.3(6) . . ?
C56 C55 C54 124.9(7) . . ?
C57 C56 C55 125.5(7) . . ?
C57 C56 H56 117.3 . . ?
C55 C56 H56 117.3 . . ?
C56 C57 N6 126.0(6) . . ?
C56 C57 C58 125.7(7) . . ?
N6 C57 C58 108.3(6) . . ?
C65 C58 C57 107.3(6) . . ?
C65 C58 C59 114.6(6) . . ?
C57 C58 C59 137.8(7) . . ?
C58 C59 C60 107.2(6) . . ?
C58 C59 C62 105.4(6) . . ?
C60 C59 C62 104.0(6) . . ?
C58 C59 H150 113.2 . . ?
C60 C59 H150 113.2 . . ?
C62 C59 H150 113.2 . . ?
C61 C60 C59 113.4(7) . . ?
C61 C60 H168 123.3 . . ?
C59 C60 H168 123.3 . . ?
C60 C61 C64 114.2(7) . . ?
C60 C61 H169 122.9 . . ?
C64 C61 H169 122.9 . . ?
C63 C62 C59 110.7(7) . . ?
C63 C62 H170 109.5 . . ?
C59 C62 H170 109.5 . . ?
C63 C62 H171 109.5 . . ?
C59 C62 H171 109.5 . . ?
H170 C62 H171 108.1 . . ?
C62 C63 C64 111.5(7) . . ?
C62 C63 H172 109.3 . . ?
C64 C63 H172 109.3 . . ?
C62 C63 H173 109.3 . . ?
C64 C63 H173 109.3 . . ?
H172 C63 H173 108.0 . . ?
C61 C64 C65 106.7(6) . . ?
C61 C64 C63 105.1(7) . . ?
C65 C64 C63 104.2(6) . . ?
C61 C64 H151 113.3 . . ?
C65 C64 H151 113.3 . . ?
C63 C64 H151 113.3 . . ?
C58 C65 C66 108.9(6) . . ?
C58 C65 C64 114.8(7) . . ?
C66 C65 C64 136.2(7) . . ?
C67 C66 N6 126.3(7) . . ?
C67 C66 C65 126.2(6) . . ?
N6 C66 C65 107.5(6) . . ?
C68 C67 C66 125.9(6) . . ?
C68 C67 H67 117.0 . . ?
C66 C67 H67 117.0 . . ?
C67 C68 N7 126.0(6) . . ?
C67 C68 C69 126.5(6) . . ?
N7 C68 C69 107.4(6) . . ?
C76 C69 C68 109.0(6) . . ?
C76 C69 C70 114.5(7) . . ?
C68 C69 C70 136.5(7) . . ?
C69 C70 C73 105.4(6) . . ?
C69 C70 C71 105.1(6) . . ?
C73 C70 C71 105.0(7) . . ?
C69 C70 H152 113.5 . . ?
C73 C70 H152 113.5 . . ?
C71 C70 H152 113.5 . . ?
C72 C71 C70 112.6(7) . . ?
C72 C71 H174 109.1 . . ?
C70 C71 H174 109.1 . . ?
C72 C71 H175 109.1 . . ?
C70 C71 H175 109.1 . . ?
H174 C71 H175 107.8 . . ?
C71 C72 C75 111.8(7) . . ?
C71 C72 H176 109.3 . . ?
C75 C72 H176 109.3 . . ?
C71 C72 H177 109.3 . . ?
C75 C72 H177 109.3 . . ?
H176 C72 H177 107.9 . . ?
C74 C73 C70 113.0(7) . . ?
C74 C73 H178 123.5 . . ?
C70 C73 H178 123.5 . . ?
C73 C74 C75 112.4(7) . . ?
C73 C74 H179 123.8 . . ?
C75 C74 H179 123.8 . . ?
C76 C75 C72 107.0(6) . . ?
C76 C75 C74 106.1(6) . . ?
C72 C75 C74 104.4(6) . . ?
C76 C75 H153 112.9 . . ?
C72 C75 H153 112.9 . . ?
C74 C75 H153 112.9 . . ?
C69 C76 C77 107.3(6) . . ?
C69 C76 C75 114.8(6) . . ?
C77 C76 C75 137.9(7) . . ?
C78 C77 N7 126.1(6) . . ?
C78 C77 C76 125.6(7) . . ?
N7 C77 C76 108.2(6) . . ?
C79 C78 C77 125.7(7) . . ?
C79 C78 H78 117.2 . . ?
C77 C78 H78 117.2 . . ?
N8 C79 C78 126.0(7) . . ?
N8 C79 C80 108.6(6) . . ?
C78 C79 C80 125.4(7) . . ?
C87 C80 C79 107.7(7) . . ?
C87 C80 C81 115.2(7) . . ?
C79 C80 C81 137.0(7) . . ?
C80 C81 C82 106.2(7) . . ?
C80 C81 C84 106.4(7) . . ?
C82 C81 C84 105.5(7) . . ?
C80 C81 H154 112.7 . . ?
C82 C81 H154 112.7 . . ?
C84 C81 H154 112.7 . . ?
C83 C82 C81 110.9(8) . . ?
C83 C82 H156 109.5 . . ?
C81 C82 H156 109.5 . . ?
C83 C82 H157 109.5 . . ?
C81 C82 H157 109.5 . . ?
H156 C82 H157 108.1 . . ?
C82 C83 C86 113.2(7) . . ?
C82 C83 H158 108.9 . . ?
C86 C83 H158 108.9 . . ?
C82 C83 H159 108.9 . . ?
C86 C83 H159 108.9 . . ?
H158 C83 H159 107.8 . . ?
C85 C84 C81 112.6(7) . . ?
C85 C84 H160 123.7 . . ?
C81 C84 H160 123.7 . . ?
C84 C85 C86 111.5(7) . . ?
C84 C85 H161 124.3 . . ?
C86 C85 H161 124.3 . . ?
C87 C86 C83 106.0(7) . . ?
C87 C86 C85 105.4(6) . . ?
C83 C86 C85 105.6(7) . . ?
C87 C86 H155 113.1 . . ?
C83 C86 H155 113.1 . . ?
C85 C86 H155 113.1 . . ?
C80 C87 C88 107.6(7) . . ?
C80 C87 C86 114.0(7) . . ?
C88 C87 C86 138.3(7) . . ?
C45 C88 N8 124.7(7) . . ?
C45 C88 C87 126.5(7) . . ?
N8 C88 C87 108.8(6) . . ?
C55 N5 C46 107.5(6) . . ?
C55 N5 Au2 126.4(5) . . ?
C46 N5 Au2 125.9(5) . . ?
C57 N6 C66 108.0(6) . . ?
C57 N6 Au2 126.3(4) . . ?
C66 N6 Au2 125.7(5) . . ?
C77 N7 C68 108.0(5) . . ?
C77 N7 Au2 125.8(4) . . ?
C68 N7 Au2 126.0(5) . . ?
C79 N8 C88 107.3(6) . . ?
C79 N8 Au2 126.5(4) . . ?
C88 N8 Au2 126.2(5) . . ?
N5 Au2 N8 90.3(2) . . ?
N5 Au2 N6 90.0(2) . . ?
N8 Au2 N6 177.1(2) . . ?
N5 Au2 N7 179.0(2) . . ?
N8 Au2 N7 89.9(2) . . ?
N6 Au2 N7 89.9(2) . . ?
C90 C89 C94 112.7(7) . . ?
C90 C89 B1 127.8(7) . . ?
C94 C89 B1 119.0(6) . . ?
F1 C90 C89 121.7(7) . . ?
F1 C90 C91 114.4(7) . . ?
C89 C90 C91 123.9(7) . . ?
F2 C91 C92 120.3(8) . . ?
F2 C91 C90 119.6(7) . . ?
C92 C91 C90 120.1(8) . . ?
F3 C92 C93 122.0(7) . . ?
F3 C92 C91 120.6(8) . . ?
C93 C92 C91 117.4(8) . . ?
C94 C93 F4 120.1(7) . . ?
C94 C93 C92 121.3(7) . . ?
F4 C93 C92 118.6(8) . . ?
F5 C94 C93 117.3(6) . . ?
F5 C94 C89 118.2(7) . . ?
C93 C94 C89 124.5(7) . . ?
C100 C95 C96 113.5(7) . . ?
C100 C95 B1 127.9(7) . . ?
C96 C95 B1 118.6(7) . . ?
F6 C96 C97 116.1(7) . . ?
F6 C96 C95 119.4(6) . . ?
C97 C96 C95 124.5(8) . . ?
F7 C97 C98 120.6(7) . . ?
F7 C97 C96 119.8(7) . . ?
C98 C97 C96 119.6(8) . . ?
F8 C98 C97 122.1(8) . . ?
F8 C98 C99 119.5(8) . . ?
C97 C98 C99 118.3(7) . . ?
F9 C99 C98 120.6(7) . . ?
F9 C99 C100 118.6(8) . . ?
C98 C99 C100 120.8(8) . . ?
F10 C100 C95 122.3(7) . . ?
F10 C100 C99 114.7(7) . . ?
C95 C100 C99 123.0(8) . . ?
C106 C101 C102 113.1(7) . . ?
C106 C101 B1 126.9(7) . . ?
C102 C101 B1 120.0(7) . . ?
F11 C102 C103 115.3(7) . . ?
F11 C102 C101 119.3(7) . . ?
C103 C102 C101 125.4(8) . . ?
F12 C103 C102 122.0(8) . . ?
F12 C103 C104 118.4(8) . . ?
C102 C103 C104 119.6(8) . . ?
F13 C104 C105 120.6(8) . . ?
F13 C104 C103 121.0(8) . . ?
C105 C104 C103 118.4(8) . . ?
F14 C105 C104 119.6(7) . . ?
F14 C105 C106 120.8(7) . . ?
C104 C105 C106 119.6(7) . . ?
F15 C106 C101 122.0(7) . . ?
F15 C106 C105 114.2(7) . . ?
C101 C106 C105 123.8(7) . . ?
C112 C107 C108 111.6(7) . . ?
C112 C107 B1 128.4(7) . . ?
C108 C107 B1 119.4(7) . . ?
F16 C108 C109 116.6(8) . . ?
F16 C108 C107 118.0(7) . . ?
C109 C108 C107 125.4(8) . . ?
F17 C109 C108 120.9(8) . . ?
F17 C109 C110 120.3(8) . . ?
C108 C109 C110 118.8(9) . . ?
F18 C110 C111 121.8(8) . . ?
F18 C110 C109 120.0(8) . . ?
C111 C110 C109 118.1(8) . . ?
C110 C111 F19 118.2(8) . . ?
C110 C111 C112 121.4(8) . . ?
F19 C111 C112 120.4(8) . . ?
C111 C112 F20 115.7(7) . . ?
C111 C112 C107 124.7(8) . . ?
F20 C112 C107 119.5(7) . . ?
C107 B1 C89 113.6(7) . . ?
C107 B1 C95 103.8(7) . . ?
C89 B1 C95 111.2(6) . . ?
C107 B1 C101 115.6(6) . . ?
C89 B1 C101 100.9(6) . . ?
C95 B1 C101 112.0(6) . . ?
C114 C113 C118 114.9(9) . . ?
C114 C113 B2 119.2(9) . . ?
C118 C113 B2 125.5(9) . . ?
F21 C114 C113 121.7(9) . . ?
F21 C114 C115 115.2(11) . . ?
C113 C114 C115 123.2(12) . . ?
C116 C115 F22 123.1(12) . . ?
C116 C115 C114 118.8(12) . . ?
F22 C115 C114 118.1(13) . . ?
C115 C116 C117 120.8(11) . . ?
C115 C116 F23 117.9(14) . . ?
C117 C116 F23 121.3(13) . . ?
F24 C117 C116 121.3(11) . . ?
F24 C117 C118 119.1(13) . . ?
C116 C117 C118 119.6(13) . . ?
F25 C118 C117 115.6(11) . . ?
F25 C118 C113 121.7(9) . . ?
C117 C118 C113 122.6(12) . . ?
C120 C119 C124 111.4(8) . . ?
C120 C119 B2 126.9(8) . . ?
C124 C119 B2 121.4(7) . . ?
C121 C120 F26 114.9(7) . . ?
C121 C120 C119 125.0(9) . . ?
F26 C120 C119 120.1(8) . . ?
F27 C121 C120 121.1(9) . . ?
F27 C121 C122 118.0(9) . . ?
C120 C121 C122 120.8(9) . . ?
F28 C122 C123 122.3(9) . . ?
F28 C122 C121 121.8(9) . . ?
C123 C122 C121 115.9(9) . . ?
C124 C123 C122 122.2(9) . . ?
C124 C123 F29 119.8(10) . . ?
C122 C123 F29 117.9(9) . . ?
C123 C124 F30 117.8(9) . . ?
C123 C124 C119 124.5(8) . . ?
F30 C124 C119 117.6(8) . . ?
C130 C125 C126 113.7(7) . . ?
C130 C125 B2 120.5(7) . . ?
C126 C125 B2 125.6(8) . . ?
F31 C126 C127 115.5(8) . . ?
F31 C126 C125 121.7(7) . . ?
C127 C126 C125 122.7(9) . . ?
C128 C127 F32 121.2(8) . . ?
C128 C127 C126 120.3(9) . . ?
F32 C127 C126 118.6(10) . . ?
F33 C128 C127 120.7(10) . . ?
F33 C128 C129 119.1(10) . . ?
C127 C128 C129 120.2(8) . . ?
F34 C129 C130 121.7(9) . . ?
F34 C129 C128 120.9(8) . . ?
C130 C129 C128 117.4(9) . . ?
F35 C130 C125 119.5(7) . . ?
F35 C130 C129 115.0(8) . . ?
C125 C130 C129 125.5(9) . . ?
C132 C131 C136 112.1(9) . . ?
C132 C131 B2 128.5(8) . . ?
C136 C131 B2 119.0(8) . . ?
F36 C132 C131 120.8(9) . . ?
F36 C132 C133 113.0(10) . . ?
C131 C132 C133 126.2(10) . . ?
F37 C133 C134 121.5(11) . . ?
F37 C133 C132 121.7(10) . . ?
C134 C133 C132 116.9(11) . . ?
C135 C134 C133 120.9(10) . . ?
C135 C134 F38 119.8(11) . . ?
C133 C134 F38 119.2(12) . . ?
C134 C135 F39 120.9(10) . . ?
C134 C135 C136 120.8(9) . . ?
F39 C135 C136 118.4(11) . . ?
F40 C136 C135 118.2(8) . . ?
F40 C136 C131 118.7(8) . . ?
C135 C136 C131 123.1(10) . . ?
C119 B2 C131 115.6(7) . . ?
C119 B2 C125 102.9(7) . . ?
C131 B2 C125 110.2(7) . . ?
C119 B2 C113 113.6(8) . . ?
C131 B2 C113 101.2(7) . . ?
C125 B2 C113 113.7(7) . . ?
C138 C137 H137 109.5 . . ?
C138 C137 H138 109.5 . . ?
H137 C137 H138 109.5 . . ?
C138 C137 H139 109.5 . . ?
H137 C137 H139 109.5 . . ?
H138 C137 H139 109.5 . . ?
N9 C138 C137 178.8(15) . . ?

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
C44 C1 C2 N1 -3.9(14) . . . . ?
C44 C1 C2 C3 -179.9(8) . . . . ?
C1 C2 C3 C10 176.6(8) . . . . ?
N1 C2 C3 C10 0.1(9) . . . . ?
C1 C2 C3 C4 -6.6(15) . . . . ?
N1 C2 C3 C4 176.8(9) . . . . ?
C10 C3 C4 C7 -55.1(10) . . . . ?
C2 C3 C4 C7 128.3(10) . . . . ?
C10 C3 C4 C5 56.5(10) . . . . ?
C2 C3 C4 C5 -120.1(10) . . . . ?
C3 C4 C5 C6 -55.7(9) . . . . ?
C7 C4 C5 C6 57.0(9) . . . . ?
C4 C5 C6 C9 0.4(10) . . . . ?
C3 C4 C7 C8 52.7(10) . . . . ?
C5 C4 C7 C8 -59.3(9) . . . . ?
C4 C7 C8 C9 0.6(11) . . . . ?
C7 C8 C9 C10 -52.6(9) . . . . ?
C7 C8 C9 C6 57.8(9) . . . . ?
C5 C6 C9 C10 55.2(9) . . . . ?
C5 C6 C9 C8 -57.1(9) . . . . ?
C2 C3 C10 C11 0.6(9) . . . . ?
C4 C3 C10 C11 -177.0(7) . . . . ?
C2 C3 C10 C9 179.8(7) . . . . ?
C4 C3 C10 C9 2.2(11) . . . . ?
C8 C9 C10 C3 51.7(9) . . . . ?
C6 C9 C10 C3 -58.9(9) . . . . ?
C8 C9 C10 C11 -129.4(10) . . . . ?
C6 C9 C10 C11 120.0(10) . . . . ?
C3 C10 C11 N1 -1.0(9) . . . . ?
C9 C10 C11 N1 -180.0(9) . . . . ?
C3 C10 C11 C12 177.3(8) . . . . ?
C9 C10 C11 C12 -1.6(15) . . . . ?
N1 C11 C12 C13 2.2(13) . . . . ?
C10 C11 C12 C13 -175.9(8) . . . . ?
C11 C12 C13 N2 -1.3(13) . . . . ?
C11 C12 C13 C14 175.6(8) . . . . ?
C12 C13 C14 C21 -177.6(8) . . . . ?
N2 C13 C14 C21 -0.2(10) . . . . ?
C12 C13 C14 C15 -1.0(16) . . . . ?
N2 C13 C14 C15 176.4(9) . . . . ?
C21 C14 C15 C18 -51.2(11) . . . . ?
C13 C14 C15 C18 132.4(10) . . . . ?
C21 C14 C15 C16 57.0(11) . . . . ?
C13 C14 C15 C16 -119.4(11) . . . . ?
C14 C15 C16 C17 -53.6(10) . . . . ?
C18 C15 C16 C17 56.0(10) . . . . ?
C15 C16 C17 C20 -0.1(11) . . . . ?
C14 C15 C18 C19 48.4(11) . . . . ?
C16 C15 C18 C19 -59.8(10) . . . . ?
C15 C18 C19 C20 2.6(11) . . . . ?
C18 C19 C20 C21 -52.7(10) . . . . ?
C18 C19 C20 C17 54.7(9) . . . . ?
C16 C17 C20 C21 54.2(11) . . . . ?
C16 C17 C20 C19 -54.7(10) . . . . ?
C13 C14 C21 C22 -0.1(10) . . . . ?
C15 C14 C21 C22 -177.4(8) . . . . ?
C13 C14 C21 C20 177.6(8) . . . . ?
C15 C14 C21 C20 0.3(13) . . . . ?
C19 C20 C21 C14 51.6(11) . . . . ?
C17 C20 C21 C14 -56.3(11) . . . . ?
C19 C20 C21 C22 -131.6(11) . . . . ?
C17 C20 C21 C22 120.5(11) . . . . ?
C14 C21 C22 C23 -179.8(8) . . . . ?
C20 C21 C22 C23 3.2(17) . . . . ?
C14 C21 C22 N2 0.3(10) . . . . ?
C20 C21 C22 N2 -176.7(10) . . . . ?
N2 C22 C23 C24 0.1(14) . . . . ?
C21 C22 C23 C24 -179.8(8) . . . . ?
C22 C23 C24 N3 -2.6(14) . . . . ?
C22 C23 C24 C25 177.6(8) . . . . ?
C23 C24 C25 C32 -178.7(8) . . . . ?
N3 C24 C25 C32 1.5(9) . . . . ?
C23 C24 C25 C26 -2.0(16) . . . . ?
N3 C24 C25 C26 178.1(9) . . . . ?
C32 C25 C26 C29 56.6(10) . . . . ?
C24 C25 C26 C29 -120.0(11) . . . . ?
C32 C25 C26 C27 -55.9(10) . . . . ?
C24 C25 C26 C27 127.6(10) . . . . ?
C29 C26 C27 C28 -56.2(9) . . . . ?
C25 C26 C27 C28 55.8(9) . . . . ?
C26 C27 C28 C31 -1.9(10) . . . . ?
C25 C26 C29 C30 -56.1(10) . . . . ?
C27 C26 C29 C30 55.6(10) . . . . ?
C26 C29 C30 C31 2.0(12) . . . . ?
C27 C28 C31 C32 -52.7(9) . . . . ?
C27 C28 C31 C30 59.1(10) . . . . ?
C29 C30 C31 C32 52.9(10) . . . . ?
C29 C30 C31 C28 -58.1(10) . . . . ?
C24 C25 C32 C33 -0.5(10) . . . . ?
C26 C25 C32 C33 -178.0(7) . . . . ?
C24 C25 C32 C31 177.5(7) . . . . ?
C26 C25 C32 C31 0.0(11) . . . . ?
C28 C31 C32 C25 54.4(10) . . . . ?
C30 C31 C32 C25 -55.6(10) . . . . ?
C28 C31 C32 C33 -128.4(11) . . . . ?
C30 C31 C32 C33 121.5(11) . . . . ?
C25 C32 C33 C34 176.8(8) . . . . ?
C31 C32 C33 C34 -0.4(17) . . . . ?
C25 C32 C33 N3 -0.6(10) . . . . ?
C31 C32 C33 N3 -177.9(10) . . . . ?
N3 C33 C34 C35 1.1(14) . . . . ?
C32 C33 C34 C35 -176.0(8) . . . . ?
C33 C34 C35 N4 0.9(14) . . . . ?
C33 C34 C35 C36 179.3(9) . . . . ?
N4 C35 C36 C43 0.3(11) . . . . ?
C34 C35 C36 C43 -178.3(9) . . . . ?
N4 C35 C36 C37 176.9(13) . . . . ?
C34 C35 C36 C37 -2(2) . . . . ?
C43 C36 C37 C41 -55.8(13) . . . . ?
C35 C36 C37 C41 127.8(13) . . . . ?
C43 C36 C37 C38 54.8(12) . . . . ?
C35 C36 C37 C38 -121.5(13) . . . . ?
C36 C37 C38 C39 -53.6(11) . . . . ?
C41 C37 C38 C39 56.9(11) . . . . ?
C37 C38 C39 C42 0.5(13) . . . . ?
C42 C40 C41 C37 0.1(12) . . . . ?
C36 C37 C41 C40 54.2(11) . . . . ?
C38 C37 C41 C40 -56.8(10) . . . . ?
C38 C39 C42 C43 52.6(12) . . . . ?
C38 C39 C42 C40 -56.8(11) . . . . ?
C41 C40 C42 C43 -54.1(11) . . . . ?
C41 C40 C42 C39 57.1(10) . . . . ?
C35 C36 C43 C44 1.9(12) . . . . ?
C37 C36 C43 C44 -175.5(9) . . . . ?
C35 C36 C43 C42 176.9(9) . . . . ?
C37 C36 C43 C42 -0.5(15) . . . . ?
C39 C42 C43 C36 -54.5(13) . . . . ?
C40 C42 C43 C36 55.5(12) . . . . ?
C39 C42 C43 C44 119.0(12) . . . . ?
C40 C42 C43 C44 -131.0(12) . . . . ?
C2 C1 C44 N4 2.0(15) . . . . ?
C2 C1 C44 C43 179.6(9) . . . . ?
C36 C43 C44 C1 178.7(9) . . . . ?
C42 C43 C44 C1 4.9(19) . . . . ?
C36 C43 C44 N4 -3.3(11) . . . . ?
C42 C43 C44 N4 -177.1(12) . . . . ?
C12 C11 N1 C2 -177.3(8) . . . . ?
C10 C11 N1 C2 1.1(8) . . . . ?
C12 C11 N1 Au1 -0.1(11) . . . . ?
C10 C11 N1 Au1 178.3(5) . . . . ?
C1 C2 N1 C11 -177.4(8) . . . . ?
C3 C2 N1 C11 -0.7(8) . . . . ?
C1 C2 N1 Au1 5.3(11) . . . . ?
C3 C2 N1 Au1 -178.0(5) . . . . ?
C12 C13 N2 C22 177.8(8) . . . . ?
C14 C13 N2 C22 0.4(8) . . . . ?
C12 C13 N2 Au1 -1.6(11) . . . . ?
C14 C13 N2 Au1 -179.0(5) . . . . ?
C23 C22 N2 C13 179.6(8) . . . . ?
C21 C22 N2 C13 -0.5(8) . . . . ?
C23 C22 N2 Au1 -0.9(11) . . . . ?
C21 C22 N2 Au1 179.0(5) . . . . ?
C34 C33 N3 C24 -175.9(8) . . . . ?
C32 C33 N3 C24 1.6(9) . . . . ?
C34 C33 N3 Au1 -3.2(11) . . . . ?
C32 C33 N3 Au1 174.3(5) . . . . ?
C23 C24 N3 C33 178.3(8) . . . . ?
C25 C24 N3 C33 -1.9(9) . . . . ?
C23 C24 N3 Au1 5.6(11) . . . . ?
C25 C24 N3 Au1 -174.6(5) . . . . ?
C34 C35 N4 C44 176.2(8) . . . . ?
C36 C35 N4 C44 -2.5(9) . . . . ?
C34 C35 N4 Au1 -0.6(12) . . . . ?
C36 C35 N4 Au1 -179.2(6) . . . . ?
C1 C44 N4 C35 -178.6(9) . . . . ?
C43 C44 N4 C35 3.5(9) . . . . ?
C1 C44 N4 Au1 -1.7(12) . . . . ?
C43 C44 N4 Au1 -179.7(6) . . . . ?
C88 C45 C46 N5 -0.2(13) . . . . ?
C88 C45 C46 C47 -179.7(8) . . . . ?
C45 C46 C47 C54 178.4(8) . . . . ?
N5 C46 C47 C54 -1.2(9) . . . . ?
C45 C46 C47 C48 6.8(15) . . . . ?
N5 C46 C47 C48 -172.7(9) . . . . ?
C54 C47 C48 C49 52.4(9) . . . . ?
C46 C47 C48 C49 -136.3(10) . . . . ?
C54 C47 C48 C51 -58.3(10) . . . . ?
C46 C47 C48 C51 112.9(11) . . . . ?
C47 C48 C49 C50 -51.8(10) . . . . ?
C51 C48 C49 C50 58.5(9) . . . . ?
C48 C49 C50 C53 -0.7(11) . . . . ?
C47 C48 C51 C52 56.4(10) . . . . ?
C49 C48 C51 C52 -55.8(9) . . . . ?
C48 C51 C52 C53 0.0(11) . . . . ?
C49 C50 C53 C54 52.5(10) . . . . ?
C49 C50 C53 C52 -57.0(10) . . . . ?
C51 C52 C53 C54 -56.0(10) . . . . ?
C51 C52 C53 C50 55.6(10) . . . . ?
C46 C47 C54 C55 -0.3(9) . . . . ?
C48 C47 C54 C55 173.4(7) . . . . ?
C46 C47 C54 C53 -174.2(7) . . . . ?
C48 C47 C54 C53 -0.5(11) . . . . ?
C50 C53 C54 C47 -52.0(10) . . . . ?
C52 C53 C54 C47 58.4(10) . . . . ?
C50 C53 C54 C55 136.8(10) . . . . ?
C52 C53 C54 C55 -112.8(11) . . . . ?
C47 C54 C55 N5 1.7(9) . . . . ?
C53 C54 C55 N5 173.4(10) . . . . ?
C47 C54 C55 C56 -176.3(8) . . . . ?
C53 C54 C55 C56 -4.6(16) . . . . ?
N5 C55 C56 C57 -3.6(13) . . . . ?
C54 C55 C56 C57 174.2(8) . . . . ?
C55 C56 C57 N6 4.8(12) . . . . ?
C55 C56 C57 C58 -176.2(7) . . . . ?
C56 C57 C58 C65 179.6(7) . . . . ?
N6 C57 C58 C65 -1.2(8) . . . . ?
C56 C57 C58 C59 6.5(14) . . . . ?
N6 C57 C58 C59 -174.3(8) . . . . ?
C65 C58 C59 C60 53.0(9) . . . . ?
C57 C58 C59 C60 -134.3(9) . . . . ?
C65 C58 C59 C62 -57.3(9) . . . . ?
C57 C58 C59 C62 115.4(10) . . . . ?
C58 C59 C60 C61 -52.2(9) . . . . ?
C62 C59 C60 C61 59.1(8) . . . . ?
C59 C60 C61 C64 -0.6(10) . . . . ?
C58 C59 C62 C63 54.8(9) . . . . ?
C60 C59 C62 C63 -57.8(9) . . . . ?
C59 C62 C63 C64 1.4(10) . . . . ?
C60 C61 C64 C65 52.3(9) . . . . ?
C60 C61 C64 C63 -58.0(9) . . . . ?
C62 C63 C64 C61 55.8(9) . . . . ?
C62 C63 C64 C65 -56.2(9) . . . . ?
C57 C58 C65 C66 2.0(8) . . . . ?
C59 C58 C65 C66 176.9(6) . . . . ?
C57 C58 C65 C64 -175.3(6) . . . . ?
C59 C58 C65 C64 -0.4(10) . . . . ?
C61 C64 C65 C58 -52.6(9) . . . . ?
C63 C64 C65 C58 58.3(9) . . . . ?
C61 C64 C65 C66 131.1(9) . . . . ?
C63 C64 C65 C66 -118.0(10) . . . . ?
C58 C65 C66 C67 178.3(7) . . . . ?
C64 C65 C66 C67 -5.3(14) . . . . ?
C58 C65 C66 N6 -2.1(8) . . . . ?
C64 C65 C66 N6 174.4(8) . . . . ?
N6 C66 C67 C68 -1.4(13) . . . . ?
C65 C66 C67 C68 178.1(7) . . . . ?
C66 C67 C68 N7 0.3(12) . . . . ?
C66 C67 C68 C69 -177.7(7) . . . . ?
C67 C68 C69 C76 177.0(7) . . . . ?
N7 C68 C69 C76 -1.3(8) . . . . ?
C67 C68 C69 C70 -2.4(14) . . . . ?
N7 C68 C69 C70 179.3(8) . . . . ?
C76 C69 C70 C73 54.9(9) . . . . ?
C68 C69 C70 C73 -125.7(9) . . . . ?
C76 C69 C70 C71 -55.8(9) . . . . ?
C68 C69 C70 C71 123.6(10) . . . . ?
C69 C70 C71 C72 55.3(9) . . . . ?
C73 C70 C71 C72 -55.7(8) . . . . ?
C70 C71 C72 C75 -1.9(9) . . . . ?
C69 C70 C73 C74 -54.4(9) . . . . ?
C71 C70 C73 C74 56.3(8) . . . . ?
C70 C73 C74 C75 1.0(9) . . . . ?
C71 C72 C75 C76 -53.0(8) . . . . ?
C71 C72 C75 C74 59.2(8) . . . . ?
C73 C74 C75 C76 53.6(8) . . . . ?
C73 C74 C75 C72 -59.3(8) . . . . ?
C68 C69 C76 C77 0.4(9) . . . . ?
C70 C69 C76 C77 180.0(6) . . . . ?
C68 C69 C76 C75 -179.1(6) . . . . ?
C70 C69 C76 C75 0.5(10) . . . . ?
C72 C75 C76 C69 55.5(9) . . . . ?
C74 C75 C76 C69 -55.6(9) . . . . ?
C72 C75 C76 C77 -123.8(10) . . . . ?
C74 C75 C76 C77 125.1(9) . . . . ?
C69 C76 C77 C78 -176.4(7) . . . . ?
C75 C76 C77 C78 2.9(14) . . . . ?
C69 C76 C77 N7 0.6(8) . . . . ?
C75 C76 C77 N7 180.0(8) . . . . ?
N7 C77 C78 C79 -0.1(12) . . . . ?
C76 C77 C78 C79 176.4(7) . . . . ?
C77 C78 C79 N8 0.9(12) . . . . ?
C77 C78 C79 C80 -176.6(8) . . . . ?
N8 C79 C80 C87 0.5(9) . . . . ?
C78 C79 C80 C87 178.3(7) . . . . ?
N8 C79 C80 C81 -177.2(9) . . . . ?
C78 C79 C80 C81 0.7(15) . . . . ?
C87 C80 C81 C82 -56.1(10) . . . . ?
C79 C80 C81 C82 121.4(10) . . . . ?
C87 C80 C81 C84 55.9(10) . . . . ?
C79 C80 C81 C84 -126.5(10) . . . . ?
C80 C81 C82 C83 54.5(9) . . . . ?
C84 C81 C82 C83 -58.2(9) . . . . ?
C81 C82 C83 C86 -0.3(10) . . . . ?
C80 C81 C84 C85 -53.0(9) . . . . ?
C82 C81 C84 C85 59.5(9) . . . . ?
C81 C84 C85 C86 -1.9(11) . . . . ?
C82 C83 C86 C87 -54.0(9) . . . . ?
C82 C83 C86 C85 57.5(9) . . . . ?
C84 C85 C86 C87 55.7(10) . . . . ?
C84 C85 C86 C83 -56.2(9) . . . . ?
C79 C80 C87 C88 -0.3(9) . . . . ?
C81 C80 C87 C88 178.0(7) . . . . ?
C79 C80 C87 C86 -178.3(7) . . . . ?
C81 C80 C87 C86 0.0(11) . . . . ?
C83 C86 C87 C80 55.6(9) . . . . ?
C85 C86 C87 C80 -56.0(9) . . . . ?
C83 C86 C87 C88 -121.5(11) . . . . ?
C85 C86 C87 C88 126.8(10) . . . . ?
C46 C45 C88 N8 0.4(13) . . . . ?
C46 C45 C88 C87 179.1(8) . . . . ?
C80 C87 C88 C45 -179.0(8) . . . . ?
C86 C87 C88 C45 -1.7(15) . . . . ?
C80 C87 C88 N8 -0.1(9) . . . . ?
C86 C87 C88 N8 177.2(9) . . . . ?
C56 C55 N5 C46 175.6(7) . . . . ?
C54 C55 N5 C46 -2.5(8) . . . . ?
C56 C55 N5 Au2 1.0(11) . . . . ?
C54 C55 N5 Au2 -177.1(5) . . . . ?
C45 C46 N5 C55 -177.3(7) . . . . ?
C47 C46 N5 C55 2.2(8) . . . . ?
C45 C46 N5 Au2 -2.6(11) . . . . ?
C47 C46 N5 Au2 176.9(5) . . . . ?
C56 C57 N6 C66 179.1(7) . . . . ?
C58 C57 N6 C66 -0.1(8) . . . . ?
C56 C57 N6 Au2 -3.2(10) . . . . ?
C58 C57 N6 Au2 177.6(5) . . . . ?
C67 C66 N6 C57 -179.1(7) . . . . ?
C65 C66 N6 C57 1.3(8) . . . . ?
C67 C66 N6 Au2 3.2(11) . . . . ?
C65 C66 N6 Au2 -176.4(5) . . . . ?
C78 C77 N7 C68 175.6(7) . . . . ?
C76 C77 N7 C68 -1.4(8) . . . . ?
C78 C77 N7 Au2 0.0(10) . . . . ?
C76 C77 N7 Au2 -177.0(5) . . . . ?
C67 C68 N7 C77 -176.7(7) . . . . ?
C69 C68 N7 C77 1.7(8) . . . . ?
C67 C68 N7 Au2 -1.1(10) . . . . ?
C69 C68 N7 Au2 177.2(5) . . . . ?
C78 C79 N8 C88 -178.3(7) . . . . ?
C80 C79 N8 C88 -0.5(8) . . . . ?
C78 C79 N8 Au2 -1.4(11) . . . . ?
C80 C79 N8 Au2 176.4(5) . . . . ?
C45 C88 N8 C79 179.3(7) . . . . ?
C87 C88 N8 C79 0.4(8) . . . . ?
C45 C88 N8 Au2 2.4(10) . . . . ?
C87 C88 N8 Au2 -176.6(5) . . . . ?
C94 C89 C90 F1 176.2(8) . . . . ?
B1 C89 C90 F1 4.7(14) . . . . ?
C94 C89 C90 C91 -3.4(13) . . . . ?
B1 C89 C90 C91 -174.9(9) . . . . ?
F1 C90 C91 F2 -1.1(13) . . . . ?
C89 C90 C91 F2 178.5(8) . . . . ?
F1 C90 C91 C92 -179.8(8) . . . . ?
C89 C90 C91 C92 -0.1(15) . . . . ?
F2 C91 C92 F3 2.0(15) . . . . ?
C90 C91 C92 F3 -179.4(9) . . . . ?
F2 C91 C92 C93 -174.7(9) . . . . ?
C90 C91 C92 C93 3.9(15) . . . . ?
F3 C92 C93 C94 179.5(9) . . . . ?
C91 C92 C93 C94 -3.8(14) . . . . ?
F3 C92 C93 F4 1.3(14) . . . . ?
C91 C92 C93 F4 178.0(8) . . . . ?
F4 C93 C94 F5 -0.7(12) . . . . ?
C92 C93 C94 F5 -178.8(8) . . . . ?
F4 C93 C94 C89 178.1(8) . . . . ?
C92 C93 C94 C89 0.0(14) . . . . ?
C90 C89 C94 F5 -177.6(7) . . . . ?
B1 C89 C94 F5 -5.3(11) . . . . ?
C90 C89 C94 C93 3.5(12) . . . . ?
B1 C89 C94 C93 175.8(8) . . . . ?
C100 C95 C96 F6 179.4(7) . . . . ?
B1 C95 C96 F6 2.4(11) . . . . ?
C100 C95 C96 C97 0.0(12) . . . . ?
B1 C95 C96 C97 -177.1(8) . . . . ?
F6 C96 C97 F7 -4.0(11) . . . . ?
C95 C96 C97 F7 175.5(7) . . . . ?
F6 C96 C97 C98 176.4(7) . . . . ?
C95 C96 C97 C98 -4.1(13) . . . . ?
F7 C97 C98 F8 2.9(12) . . . . ?
C96 C97 C98 F8 -177.5(7) . . . . ?
F7 C97 C98 C99 -174.9(7) . . . . ?
C96 C97 C98 C99 4.7(12) . . . . ?
F8 C98 C99 F9 -0.5(12) . . . . ?
C97 C98 C99 F9 177.3(7) . . . . ?
F8 C98 C99 C100 -179.2(7) . . . . ?
C97 C98 C99 C100 -1.4(12) . . . . ?
C96 C95 C100 F10 -175.3(7) . . . . ?
B1 C95 C100 F10 1.4(12) . . . . ?
C96 C95 C100 C99 3.5(11) . . . . ?
B1 C95 C100 C99 -179.8(8) . . . . ?
F9 C99 C100 F10 -2.8(11) . . . . ?
C98 C99 C100 F10 176.0(7) . . . . ?
F9 C99 C100 C95 178.3(7) . . . . ?
C98 C99 C100 C95 -2.9(13) . . . . ?
C106 C101 C102 F11 -178.0(7) . . . . ?
B1 C101 C102 F11 0.0(11) . . . . ?
C106 C101 C102 C103 4.1(12) . . . . ?
B1 C101 C102 C103 -177.9(8) . . . . ?
F11 C102 C103 F12 -0.8(12) . . . . ?
C101 C102 C103 F12 177.1(8) . . . . ?
F11 C102 C103 C104 -179.1(7) . . . . ?
C101 C102 C103 C104 -1.2(13) . . . . ?
F12 C103 C104 F13 0.8(12) . . . . ?
C102 C103 C104 F13 179.1(8) . . . . ?
F12 C103 C104 C105 179.3(7) . . . . ?
C102 C103 C104 C105 -2.4(12) . . . . ?
F13 C104 C105 F14 -0.7(11) . . . . ?
C103 C104 C105 F14 -179.2(7) . . . . ?
F13 C104 C105 C106 -178.8(7) . . . . ?
C103 C104 C105 C106 2.6(11) . . . . ?
C102 C101 C106 F15 174.3(7) . . . . ?
B1 C101 C106 F15 -3.5(12) . . . . ?
C102 C101 C106 C105 -3.7(11) . . . . ?
B1 C101 C106 C105 178.5(7) . . . . ?
F14 C105 C106 F15 4.3(10) . . . . ?
C104 C105 C106 F15 -177.6(7) . . . . ?
F14 C105 C106 C101 -177.5(7) . . . . ?
C104 C105 C106 C101 0.6(12) . . . . ?
C112 C107 C108 F16 178.9(6) . . . . ?
B1 C107 C108 F16 6.5(10) . . . . ?
C112 C107 C108 C109 1.0(11) . . . . ?
B1 C107 C108 C109 -171.5(7) . . . . ?
F16 C108 C109 F17 2.1(11) . . . . ?
C107 C108 C109 F17 -180.0(7) . . . . ?
F16 C108 C109 C110 -178.7(7) . . . . ?
C107 C108 C109 C110 -0.8(12) . . . . ?
F17 C109 C110 F18 -1.1(12) . . . . ?
C108 C109 C110 F18 179.8(7) . . . . ?
F17 C109 C110 C111 179.3(7) . . . . ?
C108 C109 C110 C111 0.1(11) . . . . ?
F18 C110 C111 F19 -0.4(11) . . . . ?
C109 C110 C111 F19 179.3(7) . . . . ?
F18 C110 C111 C112 -179.4(7) . . . . ?
C109 C110 C111 C112 0.3(11) . . . . ?
C110 C111 C112 F20 176.8(6) . . . . ?
F19 C111 C112 F20 -2.2(10) . . . . ?
C110 C111 C112 C107 0.0(12) . . . . ?
F19 C111 C112 C107 -179.0(6) . . . . ?
C108 C107 C112 C111 -0.6(10) . . . . ?
B1 C107 C112 C111 171.0(7) . . . . ?
C108 C107 C112 F20 -177.3(6) . . . . ?
B1 C107 C112 F20 -5.7(11) . . . . ?
C112 C107 B1 C89 15.0(11) . . . . ?
C108 C107 B1 C89 -173.9(6) . . . . ?
C112 C107 B1 C95 -105.9(8) . . . . ?
C108 C107 B1 C95 65.2(8) . . . . ?
C112 C107 B1 C101 131.1(8) . . . . ?
C108 C107 B1 C101 -57.9(9) . . . . ?
C90 C89 B1 C107 -129.9(9) . . . . ?
C94 C89 B1 C107 59.1(10) . . . . ?
C90 C89 B1 C95 -13.2(12) . . . . ?
C94 C89 B1 C95 175.8(7) . . . . ?
C90 C89 B1 C101 105.8(9) . . . . ?
C94 C89 B1 C101 -65.2(9) . . . . ?
C100 C95 B1 C107 -120.3(8) . . . . ?
C96 C95 B1 C107 56.3(9) . . . . ?
C100 C95 B1 C89 117.2(8) . . . . ?
C96 C95 B1 C89 -66.2(10) . . . . ?
C100 C95 B1 C101 5.1(12) . . . . ?
C96 C95 B1 C101 -178.3(7) . . . . ?
C106 C101 B1 C107 -6.8(11) . . . . ?
C102 C101 B1 C107 175.5(7) . . . . ?
C106 C101 B1 C89 116.2(8) . . . . ?
C102 C101 B1 C89 -61.5(8) . . . . ?
C106 C101 B1 C95 -125.4(8) . . . . ?
C102 C101 B1 C95 56.9(10) . . . . ?
C118 C113 C114 F21 -176.9(8) . . . . ?
B2 C113 C114 F21 -4.4(13) . . . . ?
C118 C113 C114 C115 4.4(14) . . . . ?
B2 C113 C114 C115 177.0(9) . . . . ?
F21 C114 C115 C116 178.1(9) . . . . ?
C113 C114 C115 C116 -3.2(16) . . . . ?
F21 C114 C115 F22 -0.5(13) . . . . ?
C113 C114 C115 F22 178.2(9) . . . . ?
F22 C115 C116 C117 179.7(10) . . . . ?
C114 C115 C116 C117 1.2(17) . . . . ?
F22 C115 C116 F23 -2.6(17) . . . . ?
C114 C115 C116 F23 178.8(9) . . . . ?
C115 C116 C117 F24 179.5(10) . . . . ?
F23 C116 C117 F24 1.9(18) . . . . ?
C115 C116 C117 C118 -0.8(18) . . . . ?
F23 C116 C117 C118 -178.4(10) . . . . ?
F24 C117 C118 F25 1.2(14) . . . . ?
C116 C117 C118 F25 -178.4(10) . . . . ?
F24 C117 C118 C113 -178.0(9) . . . . ?
C116 C117 C118 C113 2.4(16) . . . . ?
C114 C113 C118 F25 176.8(9) . . . . ?
B2 C113 C118 F25 4.8(14) . . . . ?
C114 C113 C118 C117 -4.0(14) . . . . ?
B2 C113 C118 C117 -176.1(9) . . . . ?
C124 C119 C120 C121 0.8(12) . . . . ?
B2 C119 C120 C121 174.8(8) . . . . ?
C124 C119 C120 F26 -178.7(7) . . . . ?
B2 C119 C120 F26 -4.7(12) . . . . ?
F26 C120 C121 F27 3.0(12) . . . . ?
C119 C120 C121 F27 -176.6(8) . . . . ?
F26 C120 C121 C122 -179.3(8) . . . . ?
C119 C120 C121 C122 1.2(14) . . . . ?
F27 C121 C122 F28 -1.1(13) . . . . ?
C120 C121 C122 F28 -178.9(8) . . . . ?
F27 C121 C122 C123 177.2(8) . . . . ?
C120 C121 C122 C123 -0.7(14) . . . . ?
F28 C122 C123 C124 176.4(8) . . . . ?
C121 C122 C123 C124 -1.9(14) . . . . ?
F28 C122 C123 F29 -0.5(13) . . . . ?
C121 C122 C123 F29 -178.7(8) . . . . ?
C122 C123 C124 F30 -176.8(8) . . . . ?
F29 C123 C124 F30 -0.1(12) . . . . ?
C122 C123 C124 C119 4.2(14) . . . . ?
F29 C123 C124 C119 -179.0(7) . . . . ?
C120 C119 C124 C123 -3.5(11) . . . . ?
B2 C119 C124 C123 -177.9(8) . . . . ?
C120 C119 C124 F30 177.6(7) . . . . ?
B2 C119 C124 F30 3.2(11) . . . . ?
C130 C125 C126 F31 -176.3(7) . . . . ?
B2 C125 C126 F31 -1.5(13) . . . . ?
C130 C125 C126 C127 6.6(12) . . . . ?
B2 C125 C126 C127 -178.7(8) . . . . ?
F31 C126 C127 C128 179.1(7) . . . . ?
C125 C126 C127 C128 -3.6(13) . . . . ?
F31 C126 C127 F32 -2.0(11) . . . . ?
C125 C126 C127 F32 175.3(7) . . . . ?
F32 C127 C128 F33 2.4(12) . . . . ?
C126 C127 C128 F33 -178.8(7) . . . . ?
F32 C127 C128 C129 -179.0(7) . . . . ?
C126 C127 C128 C129 -0.1(12) . . . . ?
F33 C128 C129 F34 0.2(12) . . . . ?
C127 C128 C129 F34 -178.4(8) . . . . ?
F33 C128 C129 C130 178.9(7) . . . . ?
C127 C128 C129 C130 0.2(13) . . . . ?
C126 C125 C130 F35 176.8(7) . . . . ?
B2 C125 C130 F35 1.7(13) . . . . ?
C126 C125 C130 C129 -6.7(13) . . . . ?
B2 C125 C130 C129 178.3(9) . . . . ?
F34 C129 C130 F35 -1.2(12) . . . . ?
C128 C129 C130 F35 -179.8(7) . . . . ?
F34 C129 C130 C125 -177.8(8) . . . . ?
C128 C129 C130 C125 3.5(14) . . . . ?
C136 C131 C132 F36 178.9(9) . . . . ?
B2 C131 C132 F36 6.3(16) . . . . ?
C136 C131 C132 C133 -0.6(16) . . . . ?
B2 C131 C132 C133 -173.2(10) . . . . ?
F36 C132 C133 F37 1.2(17) . . . . ?
C131 C132 C133 F37 -179.2(11) . . . . ?
F36 C132 C133 C134 -179.2(10) . . . . ?
C131 C132 C133 C134 0.3(18) . . . . ?
F37 C133 C134 C135 178.8(11) . . . . ?
C132 C133 C134 C135 -0.7(17) . . . . ?
F37 C133 C134 F38 0.8(18) . . . . ?
C132 C133 C134 F38 -178.8(10) . . . . ?
C133 C134 C135 F39 179.6(10) . . . . ?
F38 C134 C135 F39 -2.4(15) . . . . ?
C133 C134 C135 C136 1.4(17) . . . . ?
F38 C134 C135 C136 179.5(8) . . . . ?
C134 C135 C136 F40 178.7(9) . . . . ?
F39 C135 C136 F40 0.5(13) . . . . ?
C134 C135 C136 C131 -1.8(15) . . . . ?
F39 C135 C136 C131 -179.9(8) . . . . ?
C132 C131 C136 F40 -179.2(8) . . . . ?
B2 C131 C136 F40 -5.7(12) . . . . ?
C132 C131 C136 C135 1.3(13) . . . . ?
B2 C131 C136 C135 174.7(8) . . . . ?
C120 C119 B2 C131 22.4(12) . . . . ?
C124 C119 B2 C131 -164.2(7) . . . . ?
C120 C119 B2 C125 -97.8(9) . . . . ?
C124 C119 B2 C125 75.7(9) . . . . ?
C120 C119 B2 C113 138.8(8) . . . . ?
C124 C119 B2 C113 -47.7(10) . . . . ?
C132 C131 B2 C119 -136.8(10) . . . . ?
C136 C131 B2 C119 51.0(11) . . . . ?
C132 C131 B2 C125 -20.7(13) . . . . ?
C136 C131 B2 C125 167.0(8) . . . . ?
C132 C131 B2 C113 99.9(11) . . . . ?
C136 C131 B2 C113 -72.3(9) . . . . ?
C130 C125 B2 C119 72.2(10) . . . . ?
C126 C125 B2 C119 -102.2(9) . . . . ?
C130 C125 B2 C131 -51.7(11) . . . . ?
C126 C125 B2 C131 133.9(9) . . . . ?
C130 C125 B2 C113 -164.5(8) . . . . ?
C126 C125 B2 C113 21.1(13) . . . . ?
C114 C113 B2 C119 166.2(8) . . . . ?
C118 C113 B2 C119 -22.1(12) . . . . ?
C114 C113 B2 C131 -69.2(9) . . . . ?
C118 C113 B2 C131 102.5(10) . . . . ?
C114 C113 B2 C125 48.9(12) . . . . ?
C118 C113 B2 C125 -139.4(9) . . . . ?

_refine_diff_density_max         1.701
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.201

####################################################################### 
# 
# 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_rn-29-1
_database_code_depnum_ccdc_archive 'CCDC 2387044'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H20 Au N4, C10 N5'
_chemical_formula_sum            'C46 H20 Au N9'
_chemical_formula_weight         895.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0045 0.0022 '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 -4.1139 10.8858 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0085 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   7.2275(2)
_cell_length_b                   29.8407(8)
_cell_length_c                   30.6964(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6620.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65434
_cell_measurement_theta_min      1.734
_cell_measurement_theta_max      29.284

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    6.261
_shelx_estimated_absorpt_T_min   0.573
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8120
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_measurement_device_type  'DECTRIS EIGER X 1M'
_diffrn_measurement_method       'Shutterless ω scans'
_diffrn_detector_area_resol_mean 13.33
_diffrn_reflns_number            65434
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.734
_diffrn_reflns_theta_max         29.284
_diffrn_reflns_theta_full        29.157
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6063
_reflns_number_gt                5092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6063
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1940(8) 0.2889(2) 0.21446(19) 0.0264(12) Uani 1 1 d . . . . .
H1 H 0.1542 0.3149 0.1992 0.032 Uiso 1 1 calc R U . . .
C2 C 0.1923(8) 0.2912(2) 0.25921(19) 0.0266(12) Uani 1 1 d . . . . .
C3 C 0.1348(7) 0.3293(2) 0.28505(19) 0.0279(13) Uani 1 1 d . . . . .
C4 C 0.0722(8) 0.37206(19) 0.27317(18) 0.0310(13) Uani 1 1 d . . . . .
H4 H 0.0617 0.3807 0.2435 0.037 Uiso 1 1 calc R U . . .
C5 C 0.0263(8) 0.4012(2) 0.3066(2) 0.0375(14) Uani 1 1 d . . . . .
H5 H -0.0176 0.4303 0.2995 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0429(8) 0.38896(19) 0.3502(2) 0.0373(14) Uani 1 1 d . . . . .
H6 H 0.0129 0.4101 0.3723 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1024(8) 0.34641(18) 0.36224(19) 0.0314(13) Uani 1 1 d . . . . .
H7 H 0.1096 0.3377 0.3919 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1509(7) 0.3172(2) 0.3288(2) 0.0288(13) Uani 1 1 d . . . . .
C9 C 0.2175(8) 0.27195(19) 0.32947(18) 0.0271(12) Uani 1 1 d . . . . .
C10 C 0.2531(7) 0.24757(18) 0.36661(17) 0.0281(12) Uani 1 1 d . . . . .
H10 H 0.2299 0.2621 0.3936 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3182(8) 0.2048(2) 0.3688(2) 0.0289(14) Uani 1 1 d . . . . .
C12 C 0.3615(7) 0.1801(2) 0.4077(2) 0.0294(13) Uani 1 1 d . . . . .
C13 C 0.3435(8) 0.1920(2) 0.4526(2) 0.0349(17) Uani 1 1 d . . . . .
H13 H 0.2891 0.2195 0.4613 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4086(8) 0.1616(2) 0.48245(18) 0.0352(13) Uani 1 1 d . . . . .
H14 H 0.4037 0.1689 0.5126 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4822(7) 0.12015(19) 0.46976(18) 0.0344(13) Uani 1 1 d . . . . .
H15 H 0.5243 0.0999 0.4915 0.041 Uiso 1 1 calc R U . . .
C16 C 0.4947(8) 0.10828(19) 0.42685(18) 0.0330(13) Uani 1 1 d . . . . .
H16 H 0.5430 0.0800 0.4184 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4341(7) 0.13916(18) 0.39591(17) 0.0271(12) Uani 1 1 d . . . . .
C18 C 0.4349(7) 0.13783(17) 0.34905(17) 0.0264(12) Uani 1 1 d . . . . .
C19 C 0.4941(7) 0.10254(17) 0.32426(17) 0.0246(11) Uani 1 1 d . . . . .
H19 H 0.5369 0.0768 0.3394 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4976(7) 0.10072(17) 0.27951(17) 0.0238(11) Uani 1 1 d . . . . .
C21 C 0.5582(8) 0.06295(19) 0.25412(17) 0.0259(12) Uani 1 1 d . . . . .
C22 C 0.6249(8) 0.0209(2) 0.26644(19) 0.0312(14) Uani 1 1 d . . . . .
H22 H 0.6403 0.0129 0.2962 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6673(7) -0.0083(2) 0.2330(2) 0.0347(16) Uani 1 1 d . . . . .
H23 H 0.7128 -0.0373 0.2402 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6461(7) 0.0027(2) 0.1895(2) 0.0341(15) Uani 1 1 d . . . . .
H24 H 0.6768 -0.0187 0.1678 0.041 Uiso 1 1 calc R U . . .
C25 C 0.5806(8) 0.04481(18) 0.17696(18) 0.0299(12) Uani 1 1 d . . . . .
H25 H 0.5666 0.0528 0.1472 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5364(7) 0.07476(18) 0.21066(18) 0.0277(12) Uani 1 1 d . . . . .
C27 C 0.4662(7) 0.11913(19) 0.20939(17) 0.0272(12) Uani 1 1 d . . . . .
C28 C 0.4285(7) 0.14327(17) 0.17231(17) 0.0253(12) Uani 1 1 d . . . . .
H28 H 0.4542 0.1289 0.1454 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3577(7) 0.1859(2) 0.1700(2) 0.0251(13) Uani 1 1 d . . . . .
C30 C 0.3182(7) 0.2104(2) 0.1308(2) 0.0285(13) Uani 1 1 d . . . . .
C31 C 0.3396(8) 0.1981(2) 0.0865(3) 0.0318(17) Uani 1 1 d . . . . .
H31 H 0.3893 0.1699 0.0783 0.038 Uiso 1 1 calc R U . . .
C32 C 0.2848(8) 0.2291(2) 0.05615(19) 0.0378(14) Uani 1 1 d . . . . .
H32 H 0.2980 0.2225 0.0260 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2094(8) 0.27053(19) 0.06887(19) 0.0340(13) Uani 1 1 d . . . . .
H33 H 0.1684 0.2907 0.0469 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1926(8) 0.2830(2) 0.1118(2) 0.0340(13) Uani 1 1 d . . . . .
H34 H 0.1455 0.3116 0.1198 0.041 Uiso 1 1 calc R U . . .
C35 C 0.2482(7) 0.25176(18) 0.14314(17) 0.0275(12) Uani 1 1 d . . . . .
C36 C 0.2467(7) 0.25341(18) 0.18985(18) 0.0269(12) Uani 1 1 d . . . . .
N1 N 0.2406(6) 0.25704(14) 0.28714(14) 0.0252(10) Uani 1 1 d . . . . .
N2 N 0.3678(6) 0.17822(16) 0.33351(15) 0.0255(10) Uani 1 1 d . . . . .
N3 N 0.4431(6) 0.13475(14) 0.25165(14) 0.0236(10) Uani 1 1 d . . . . .
N4 N 0.3133(6) 0.21328(16) 0.20559(16) 0.0270(10) Uani 1 1 d . . . . .
Au1 Au 0.34130(3) 0.19575(2) 0.26950(2) 0.02337(13) Uani 1 1 d . . . . .
C37 C 0.5162(8) 0.40141(19) 0.45846(19) 0.0353(14) Uani 1 1 d . . . . .
C38 C 0.5737(8) 0.42732(18) 0.49457(18) 0.0315(13) Uani 1 1 d . . . . .
C39 C 0.6832(8) 0.4629(2) 0.4791(2) 0.0347(14) Uani 1 1 d . . . . .
C40 C 0.6959(9) 0.4586(2) 0.4336(2) 0.0348(14) Uani 1 1 d . . . . .
C41 C 0.5904(9) 0.4210(2) 0.42052(19) 0.0367(14) Uani 1 1 d . . . . .
C42 C 0.4045(8) 0.3624(2) 0.46013(18) 0.0341(13) Uani 1 1 d . . . . .
C43 C 0.5251(8) 0.41996(19) 0.5386(2) 0.0374(14) Uani 1 1 d . . . . .
C44 C 0.7639(8) 0.4968(2) 0.5058(2) 0.0386(14) Uani 1 1 d . . . . .
C45 C 0.7930(9) 0.4862(2) 0.4036(2) 0.0418(15) Uani 1 1 d . . . . .
C46 C 0.5680(9) 0.40494(19) 0.3775(2) 0.0367(14) Uani 1 1 d . . . . .
N5 N 0.3162(7) 0.3300(2) 0.45991(17) 0.0451(13) Uani 1 1 d . . . . .
N6 N 0.4829(8) 0.41355(18) 0.57416(17) 0.0469(14) Uani 1 1 d . . . . .
N7 N 0.8261(7) 0.5244(2) 0.5276(2) 0.0483(15) Uani 1 1 d . . . . .
N8 N 0.8724(8) 0.5077(2) 0.37887(19) 0.0516(15) Uani 1 1 d . . . . .
N9 N 0.5474(8) 0.39208(19) 0.34260(17) 0.0463(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C36 1.355(8) . ?
C1 C2 1.376(8) . ?
C1 H1 0.9500 . ?
C2 N1 1.376(7) . ?
C2 C3 1.449(9) . ?
C3 C8 1.397(9) . ?
C3 C4 1.401(8) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.433(8) . ?
C9 C10 1.377(7) . ?
C9 N1 1.384(7) . ?
C10 C11 1.363(8) . ?
C10 H10 0.9500 . ?
C11 N2 1.390(8) . ?
C11 C12 1.436(9) . ?
C12 C17 1.379(8) . ?
C12 C13 1.428(9) . ?
C13 C14 1.372(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.403(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.439(7) . ?
C18 C19 1.368(7) . ?
C18 N2 1.384(7) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9500 . ?
C20 N3 1.385(7) . ?
C20 C21 1.438(7) . ?
C21 C26 1.389(8) . ?
C21 C22 1.395(8) . ?
C22 C23 1.382(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.404(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.418(8) . ?
C27 C28 1.374(7) . ?
C27 N3 1.389(7) . ?
C28 C29 1.374(8) . ?
C28 H28 0.9500 . ?
C29 N4 1.402(8) . ?
C29 C30 1.435(9) . ?
C30 C35 1.385(8) . ?
C30 C31 1.417(10) . ?
C31 C32 1.372(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.399(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.435(7) . ?
C36 N4 1.378(7) . ?
N1 Au1 2.041(4) . ?
N2 Au1 2.042(5) . ?
N3 Au1 2.039(4) . ?
N4 Au1 2.040(5) . ?
C37 C41 1.409(8) . ?
C37 C38 1.414(8) . ?
C37 C42 1.417(8) . ?
C38 C39 1.406(8) . ?
C38 C43 1.413(8) . ?
C39 C40 1.407(8) . ?
C39 C44 1.426(9) . ?
C40 C41 1.415(8) . ?
C40 C45 1.420(8) . ?
C41 C46 1.414(8) . ?
C42 N5 1.159(7) . ?
C43 N6 1.150(8) . ?
C44 N7 1.154(8) . ?
C45 N8 1.149(8) . ?
C46 N9 1.148(7) . ?

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
C36 C1 C2 126.7(6) . . ?
C36 C1 H1 116.6 . . ?
C2 C1 H1 116.6 . . ?
C1 C2 N1 125.7(6) . . ?
C1 C2 C3 126.0(6) . . ?
N1 C2 C3 108.3(5) . . ?
C8 C3 C4 120.9(5) . . ?
C8 C3 C2 107.4(5) . . ?
C4 C3 C2 131.7(6) . . ?
C5 C4 C3 117.2(5) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.1(6) . . ?
C6 C7 H7 121.5 . . ?
C8 C7 H7 121.5 . . ?
C7 C8 C3 121.7(6) . . ?
C7 C8 C9 131.7(6) . . ?
C3 C8 C9 106.6(5) . . ?
C10 C9 N1 125.8(5) . . ?
C10 C9 C8 124.9(5) . . ?
N1 C9 C8 109.3(5) . . ?
C11 C10 C9 127.0(5) . . ?
C11 C10 H10 116.5 . . ?
C9 C10 H10 116.5 . . ?
C10 C11 N2 125.8(6) . . ?
C10 C11 C12 126.6(6) . . ?
N2 C11 C12 107.5(5) . . ?
C17 C12 C13 120.5(5) . . ?
C17 C12 C11 108.6(5) . . ?
C13 C12 C11 130.9(6) . . ?
C14 C13 C12 116.8(6) . . ?
C14 C13 H13 121.6 . . ?
C12 C13 H13 121.6 . . ?
C13 C14 C15 121.8(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 121.4(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 117.7(5) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C12 C17 C16 121.8(5) . . ?
C12 C17 C18 106.8(5) . . ?
C16 C17 C18 131.4(5) . . ?
C19 C18 N2 126.0(5) . . ?
C19 C18 C17 125.4(5) . . ?
N2 C18 C17 108.6(5) . . ?
C18 C19 C20 126.3(5) . . ?
C18 C19 H19 116.8 . . ?
C20 C19 H19 116.8 . . ?
C19 C20 N3 125.6(5) . . ?
C19 C20 C21 125.3(5) . . ?
N3 C20 C21 109.1(5) . . ?
C26 C21 C22 121.8(5) . . ?
C26 C21 C20 106.7(5) . . ?
C22 C21 C20 131.5(5) . . ?
C23 C22 C21 116.3(6) . . ?
C23 C22 H22 121.9 . . ?
C21 C22 H22 121.9 . . ?
C22 C23 C24 122.8(6) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 121.2(6) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 116.5(5) . . ?
C24 C25 H25 121.8 . . ?
C26 C25 H25 121.8 . . ?
C21 C26 C25 121.4(5) . . ?
C21 C26 C27 107.7(5) . . ?
C25 C26 C27 130.9(5) . . ?
C28 C27 N3 125.0(5) . . ?
C28 C27 C26 125.7(5) . . ?
N3 C27 C26 109.3(5) . . ?
C29 C28 C27 127.1(5) . . ?
C29 C28 H28 116.5 . . ?
C27 C28 H28 116.5 . . ?
C28 C29 N4 125.8(6) . . ?
C28 C29 C30 126.1(6) . . ?
N4 C29 C30 108.1(5) . . ?
C35 C30 C31 122.1(6) . . ?
C35 C30 C29 107.4(5) . . ?
C31 C30 C29 130.5(6) . . ?
C32 C31 C30 116.5(6) . . ?
C32 C31 H31 121.7 . . ?
C30 C31 H31 121.7 . . ?
C31 C32 C33 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 122.6(5) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 116.9(6) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 H34 121.5 . . ?
C30 C35 C34 120.8(5) . . ?
C30 C35 C36 107.8(5) . . ?
C34 C35 C36 131.4(5) . . ?
C1 C36 N4 125.6(5) . . ?
C1 C36 C35 125.9(5) . . ?
N4 C36 C35 108.5(5) . . ?
C2 N1 C9 108.4(5) . . ?
C2 N1 Au1 126.0(4) . . ?
C9 N1 Au1 125.5(4) . . ?
C18 N2 C11 108.5(5) . . ?
C18 N2 Au1 126.0(4) . . ?
C11 N2 Au1 125.5(4) . . ?
C20 N3 C27 107.3(4) . . ?
C20 N3 Au1 126.3(3) . . ?
C27 N3 Au1 126.5(4) . . ?
C36 N4 C29 108.2(5) . . ?
C36 N4 Au1 126.5(4) . . ?
C29 N4 Au1 125.3(4) . . ?
N3 Au1 N4 90.37(18) . . ?
N3 Au1 N1 179.63(18) . . ?
N4 Au1 N1 89.42(18) . . ?
N3 Au1 N2 89.77(18) . . ?
N4 Au1 N2 179.67(18) . . ?
N1 Au1 N2 90.44(18) . . ?
C41 C37 C38 108.0(5) . . ?
C41 C37 C42 126.0(5) . . ?
C38 C37 C42 126.0(5) . . ?
C39 C38 C43 125.4(5) . . ?
C39 C38 C37 108.3(5) . . ?
C43 C38 C37 126.2(5) . . ?
C38 C39 C40 107.6(5) . . ?
C38 C39 C44 124.9(6) . . ?
C40 C39 C44 127.4(6) . . ?
C39 C40 C41 108.6(5) . . ?
C39 C40 C45 128.6(6) . . ?
C41 C40 C45 122.8(6) . . ?
C37 C41 C46 126.0(6) . . ?
C37 C41 C40 107.4(5) . . ?
C46 C41 C40 126.5(6) . . ?
N5 C42 C37 177.2(6) . . ?
N6 C43 C38 178.8(7) . . ?
N7 C44 C39 178.7(7) . . ?
N8 C45 C40 178.6(7) . . ?
N9 C46 C41 179.1(8) . . ?

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
C36 C1 C2 N1 -1.5(9) . . . . ?
C36 C1 C2 C3 -179.7(6) . . . . ?
C1 C2 C3 C8 178.8(5) . . . . ?
N1 C2 C3 C8 0.3(6) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
N1 C2 C3 C4 -179.7(6) . . . . ?
C8 C3 C4 C5 -0.4(9) . . . . ?
C2 C3 C4 C5 179.5(6) . . . . ?
C3 C4 C5 C6 0.6(9) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 C6 C7 C8 2.2(9) . . . . ?
C6 C7 C8 C3 -2.1(8) . . . . ?
C6 C7 C8 C9 179.6(6) . . . . ?
C4 C3 C8 C7 1.3(8) . . . . ?
C2 C3 C8 C7 -178.7(5) . . . . ?
C4 C3 C8 C9 179.9(5) . . . . ?
C2 C3 C8 C9 -0.1(6) . . . . ?
C7 C8 C9 C10 -2.0(10) . . . . ?
C3 C8 C9 C10 179.6(5) . . . . ?
C7 C8 C9 N1 178.3(6) . . . . ?
C3 C8 C9 N1 -0.2(6) . . . . ?
N1 C9 C10 C11 0.4(10) . . . . ?
C8 C9 C10 C11 -179.3(6) . . . . ?
C9 C10 C11 N2 2.7(10) . . . . ?
C9 C10 C11 C12 177.5(6) . . . . ?
C10 C11 C12 C17 -176.3(6) . . . . ?
N2 C11 C12 C17 -0.7(6) . . . . ?
C10 C11 C12 C13 2.5(10) . . . . ?
N2 C11 C12 C13 178.2(6) . . . . ?
C17 C12 C13 C14 2.6(8) . . . . ?
C11 C12 C13 C14 -176.1(6) . . . . ?
C12 C13 C14 C15 -2.6(9) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C14 C15 C16 C17 0.9(8) . . . . ?
C13 C12 C17 C16 -0.9(8) . . . . ?
C11 C12 C17 C16 178.0(5) . . . . ?
C13 C12 C17 C18 -179.5(5) . . . . ?
C11 C12 C17 C18 -0.5(6) . . . . ?
C15 C16 C17 C12 -0.9(8) . . . . ?
C15 C16 C17 C18 177.3(6) . . . . ?
C12 C17 C18 C19 -179.0(5) . . . . ?
C16 C17 C18 C19 2.6(9) . . . . ?
C12 C17 C18 N2 1.6(6) . . . . ?
C16 C17 C18 N2 -176.8(5) . . . . ?
N2 C18 C19 C20 0.0(9) . . . . ?
C17 C18 C19 C20 -179.4(5) . . . . ?
C18 C19 C20 N3 0.7(9) . . . . ?
C18 C19 C20 C21 -179.1(5) . . . . ?
C19 C20 C21 C26 178.9(5) . . . . ?
N3 C20 C21 C26 -0.9(6) . . . . ?
C19 C20 C21 C22 0.0(10) . . . . ?
N3 C20 C21 C22 -179.8(6) . . . . ?
C26 C21 C22 C23 -0.3(8) . . . . ?
C20 C21 C22 C23 178.5(6) . . . . ?
C21 C22 C23 C24 0.1(9) . . . . ?
C22 C23 C24 C25 0.3(9) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C22 C21 C26 C25 0.0(8) . . . . ?
C20 C21 C26 C25 -179.0(5) . . . . ?
C22 C21 C26 C27 179.8(5) . . . . ?
C20 C21 C26 C27 0.8(6) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C24 C25 C26 C27 -179.4(5) . . . . ?
C21 C26 C27 C28 178.9(5) . . . . ?
C25 C26 C27 C28 -1.3(10) . . . . ?
C21 C26 C27 N3 -0.5(6) . . . . ?
C25 C26 C27 N3 179.3(5) . . . . ?
N3 C27 C28 C29 -1.9(9) . . . . ?
C26 C27 C28 C29 178.8(5) . . . . ?
C27 C28 C29 N4 1.2(9) . . . . ?
C27 C28 C29 C30 -179.6(5) . . . . ?
C28 C29 C30 C35 179.8(5) . . . . ?
N4 C29 C30 C35 -0.9(6) . . . . ?
C28 C29 C30 C31 0.2(10) . . . . ?
N4 C29 C30 C31 179.5(5) . . . . ?
C35 C30 C31 C32 -0.9(8) . . . . ?
C29 C30 C31 C32 178.6(6) . . . . ?
C30 C31 C32 C33 -0.8(8) . . . . ?
C31 C32 C33 C34 2.5(9) . . . . ?
C32 C33 C34 C35 -2.3(9) . . . . ?
C31 C30 C35 C34 1.1(8) . . . . ?
C29 C30 C35 C34 -178.6(5) . . . . ?
C31 C30 C35 C36 -179.5(5) . . . . ?
C29 C30 C35 C36 0.9(6) . . . . ?
C33 C34 C35 C30 0.6(8) . . . . ?
C33 C34 C35 C36 -178.8(6) . . . . ?
C2 C1 C36 N4 -1.9(9) . . . . ?
C2 C1 C36 C35 -179.7(5) . . . . ?
C30 C35 C36 C1 177.6(5) . . . . ?
C34 C35 C36 C1 -3.0(10) . . . . ?
C30 C35 C36 N4 -0.6(6) . . . . ?
C34 C35 C36 N4 178.8(5) . . . . ?
C1 C2 N1 C9 -178.9(5) . . . . ?
C3 C2 N1 C9 -0.4(6) . . . . ?
C1 C2 N1 Au1 3.8(8) . . . . ?
C3 C2 N1 Au1 -177.7(4) . . . . ?
C10 C9 N1 C2 -179.4(6) . . . . ?
C8 C9 N1 C2 0.3(6) . . . . ?
C10 C9 N1 Au1 -2.0(8) . . . . ?
C8 C9 N1 Au1 177.7(3) . . . . ?
C19 C18 N2 C11 178.6(5) . . . . ?
C17 C18 N2 C11 -2.0(6) . . . . ?
C19 C18 N2 Au1 -0.5(8) . . . . ?
C17 C18 N2 Au1 179.0(3) . . . . ?
C10 C11 N2 C18 177.3(5) . . . . ?
C12 C11 N2 C18 1.6(6) . . . . ?
C10 C11 N2 Au1 -3.7(8) . . . . ?
C12 C11 N2 Au1 -179.3(4) . . . . ?
C19 C20 N3 C27 -179.2(5) . . . . ?
C21 C20 N3 C27 0.6(6) . . . . ?
C19 C20 N3 Au1 -0.7(7) . . . . ?
C21 C20 N3 Au1 179.1(3) . . . . ?
C28 C27 N3 C20 -179.5(5) . . . . ?
C26 C27 N3 C20 -0.1(6) . . . . ?
C28 C27 N3 Au1 2.1(7) . . . . ?
C26 C27 N3 Au1 -178.6(4) . . . . ?
C1 C36 N4 C29 -178.1(5) . . . . ?
C35 C36 N4 C29 0.0(6) . . . . ?
C1 C36 N4 Au1 2.4(8) . . . . ?
C35 C36 N4 Au1 -179.4(3) . . . . ?
C28 C29 N4 C36 179.9(5) . . . . ?
C30 C29 N4 C36 0.5(6) . . . . ?
C28 C29 N4 Au1 -0.7(7) . . . . ?
C30 C29 N4 Au1 180.0(3) . . . . ?
C41 C37 C38 C39 0.1(7) . . . . ?
C42 C37 C38 C39 179.7(6) . . . . ?
C41 C37 C38 C43 178.0(6) . . . . ?
C42 C37 C38 C43 -2.4(9) . . . . ?
C43 C38 C39 C40 -178.9(6) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C43 C38 C39 C44 0.8(10) . . . . ?
C37 C38 C39 C44 178.8(5) . . . . ?
C38 C39 C40 C41 1.5(7) . . . . ?
C44 C39 C40 C41 -178.3(6) . . . . ?
C38 C39 C40 C45 -179.3(6) . . . . ?
C44 C39 C40 C45 1.0(11) . . . . ?
C38 C37 C41 C46 179.0(6) . . . . ?
C42 C37 C41 C46 -0.6(10) . . . . ?
C38 C37 C41 C40 0.8(7) . . . . ?
C42 C37 C41 C40 -178.8(6) . . . . ?
C39 C40 C41 C37 -1.4(7) . . . . ?
C45 C40 C41 C37 179.3(6) . . . . ?
C39 C40 C41 C46 -179.6(6) . . . . ?
C45 C40 C41 C46 1.1(11) . . . . ?

_refine_diff_density_max         1.849
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.171

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

data_mo_240323_ym_1_1_0mrev_a
_database_code_depnum_ccdc_archive 'CCDC 2387042'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_vrf_PLAT602_mo_240323_ym_1_1_0mrev_a 
;
PROBLEM:
PLAT602_ALERT_2_A Solvent Accessible VOID(S) in Structure

RESPONSE: The residual electron densities in the voids are derived from 
severely disordered solvent molecules, which could not be modeled. 
;

_vrf_PLAT974_mo_240323_ym_1_1_0mrev_a 
;
PROBLEM:
PLAT974_ALERT_2_A Check Calcd Negative Resid. Density on Au1 -3.15 eA-3

RESPONSE: The large peaks around Au atom are the ghost peak 
derived from the ripple of fourier series truncation error.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 B F20, C36 H20 Au N4'
_chemical_formula_sum            'C60 H20 Au B F20 N4'
_chemical_formula_weight         1384.58

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

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

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

_cell_length_a                   7.6381(3)
_cell_length_b                   27.9614(11)
_cell_length_c                   28.9791(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6189.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9387
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.05
_exptl_crystal_description       prism

_exptl_crystal_colour            blue

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.476
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            103402
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         25.066
_diffrn_reflns_theta_full        25.066
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5480
_reflns_number_gt                4414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5480
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2951(8) 0.4785(2) 0.6792(2) 0.0204(14) Uani 1 1 d . . . . .
H1 H 0.3243 0.4641 0.7079 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3442(8) 0.4559(2) 0.6387(2) 0.0189(13) Uani 1 1 d . . . . .
H2 H 0.4078 0.4267 0.6391 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2951(8) 0.4784(2) 0.5968(2) 0.0159(12) Uani 1 1 d . . . . .
C4 C 0.3202(9) 0.4653(2) 0.54888(19) 0.0143(13) Uani 1 1 d . . . . .
C5 C 0.4069(7) 0.42436(19) 0.5345(2) 0.0138(12) Uani 1 1 d . . . . .
H5 H 0.4509 0.4036 0.5578 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4344(8) 0.41138(19) 0.48941(19) 0.0118(12) Uani 1 1 d . . . . .
C7 C 0.5243(7) 0.36887(19) 0.4751(2) 0.0135(9) Uani 1 1 d . . . . .
C8 C 0.6037(7) 0.33177(19) 0.5006(2) 0.0156(12) Uani 1 1 d . . . . .
H8 H 0.5992 0.3310 0.5333 0.019 Uiso 1 1 calc R U . . .
C9 C 0.6887(8) 0.2965(2) 0.4755(2) 0.0190(13) Uani 1 1 d . . . . .
H9 H 0.7425 0.2708 0.4916 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6976(8) 0.2978(2) 0.4275(2) 0.0192(13) Uani 1 1 d . . . . .
H10 H 0.7591 0.2733 0.4117 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6186(8) 0.3341(2) 0.4022(2) 0.0193(13) Uani 1 1 d . . . . .
H11 H 0.6243 0.3348 0.3694 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5302(7) 0.36970(19) 0.4272(2) 0.0135(9) Uani 1 1 d . . . . .
C13 C 0.4367(7) 0.41207(19) 0.4126(2) 0.0138(12) Uani 1 1 d . . . . .
C14 C 0.4066(7) 0.42462(19) 0.3671(2) 0.0155(12) Uani 1 1 d . . . . .
H14 H 0.4489 0.4035 0.3440 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3203(8) 0.4653(2) 0.3524(2) 0.0146(12) Uani 1 1 d . . . . .
C16 C 0.2941(8) 0.4784(2) 0.3052(2) 0.0182(13) Uani 1 1 d . . . . .
N1 N 0.2500 0.5000 0.5215(3) 0.0160(16) Uani 1 2 d S T P . .
N2 N 0.3819(6) 0.43634(17) 0.45114(15) 0.0119(10) Uani 1 1 d . . . . .
N3 N 0.2500 0.5000 0.3803(3) 0.0195(17) Uani 1 2 d S T P . .
Au1 Au 0.2500 0.5000 0.45087(2) 0.01278(16) Uani 1 2 d S T P . .
F1 F 0.7789(5) 0.27178(14) 0.32272(14) 0.0254(9) Uani 1 1 d . . . . .
F2 F 0.9914(5) 0.21334(13) 0.36802(14) 0.0316(9) Uani 1 1 d . . . . .
F3 F 1.0174(6) 0.11929(14) 0.34273(14) 0.0388(10) Uani 1 1 d . . . . .
F4 F 0.8174(6) 0.08538(13) 0.27288(14) 0.0334(9) Uani 1 1 d . . . . .
F5 F 0.6086(5) 0.14269(12) 0.22614(12) 0.0261(8) Uani 1 1 d . . . . .
C17 C 0.3391(9) 0.4557(2) 0.2638(2) 0.0272(15) Uani 1 1 d . . . . .
H17 H 0.3983 0.4258 0.2639 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2953(11) 0.4778(3) 0.2232(3) 0.0367(18) Uani 1 1 d . . . . .
H18 H 0.3259 0.4633 0.1947 0.044 Uiso 1 1 calc R U . . .
B1 B 0.5388(12) 0.2500 0.2500 0.016(2) Uani 1 2 d S T P . .
C19 C 0.6745(9) 0.2107(2) 0.2738(2) 0.0223(14) Uani 1 1 d . . . . .
C20 C 0.7859(8) 0.2255(2) 0.3085(2) 0.0200(14) Uani 1 1 d . . . . .
C21 C 0.8968(8) 0.1962(2) 0.3325(2) 0.0240(14) Uani 1 1 d . . . . .
C22 C 0.9097(9) 0.1487(2) 0.3205(2) 0.0263(15) Uani 1 1 d . . . . .
C23 C 0.8083(10) 0.1321(2) 0.2852(2) 0.0252(14) Uani 1 1 d . . . . .
C24 C 0.6969(9) 0.1625(2) 0.2622(2) 0.0210(14) Uani 1 1 d . . . . .
C25 C 0.4018(8) 0.2259(2) 0.2115(2) 0.0199(13) Uani 1 1 d . . . . .
C26 C 0.2904(8) 0.1889(2) 0.2256(2) 0.0204(14) Uani 1 1 d . . . . .
C27 C 0.1737(9) 0.1659(2) 0.1967(2) 0.0234(14) Uani 1 1 d . . . . .
C28 C 0.1611(8) 0.1799(2) 0.1518(2) 0.0209(14) Uani 1 1 d . . . . .
C29 C 0.2659(7) 0.2170(3) 0.1362(2) 0.0233(15) Uani 1 1 d . . . . .
C30 C 0.3774(8) 0.2389(2) 0.1657(2) 0.0194(13) Uani 1 1 d . . . . .
F6 F 0.2982(5) 0.17309(13) 0.26984(12) 0.0253(8) Uani 1 1 d . . . . .
F7 F 0.0746(5) 0.12966(13) 0.21235(13) 0.0291(9) Uani 1 1 d . . . . .
F8 F 0.0498(5) 0.15715(13) 0.12262(13) 0.0288(9) Uani 1 1 d . . . . .
F9 F 0.2533(4) 0.23087(17) 0.09150(14) 0.0306(10) Uani 1 1 d . . . . .
F10 F 0.4683(5) 0.27562(13) 0.14743(12) 0.0274(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(9) . ?
C1 C1 1.384(14) 2_565 ?
C1 H1 0.9500 . ?
C2 C3 1.420(9) . ?
C2 H2 0.9500 . ?
C3 C3 1.392(13) 2_565 ?
C3 C4 1.448(8) . ?
C4 N1 1.364(8) . ?
C4 C5 1.386(8) . ?
C5 C6 1.373(8) . ?
C5 H5 0.9500 . ?
C6 N2 1.370(7) . ?
C6 C7 1.434(8) . ?
C7 C12 1.388(9) . ?
C7 C8 1.410(8) . ?
C8 C9 1.385(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.446(8) . ?
C13 N2 1.372(7) . ?
C13 C14 1.383(8) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9500 . ?
C15 N3 1.371(7) . ?
C15 C16 1.429(9) . ?
C16 C16 1.383(13) 2_565 ?
C16 C17 1.401(9) . ?
N1 C4 1.364(8) 2_565 ?
N1 Au1 2.045(8) . ?
N2 Au1 2.046(5) . ?
N3 C15 1.371(7) 2_565 ?
N3 Au1 2.046(8) . ?
Au1 N2 2.046(5) 2_565 ?
F1 C20 1.359(7) . ?
F2 C21 1.345(7) . ?
F3 C22 1.331(7) . ?
F4 C23 1.357(7) . ?
F5 C24 1.361(7) . ?
C17 C18 1.372(10) . ?
C17 H17 0.9500 . ?
C18 C18 1.420(15) 2_565 ?
C18 H18 0.9500 . ?
B1 C19 1.661(9) 3 ?
B1 C19 1.661(9) . ?
B1 C25 1.673(8) . ?
B1 C25 1.673(8) 3 ?
C19 C20 1.380(9) . ?
C19 C24 1.399(9) . ?
C20 C21 1.369(9) . ?
C21 C22 1.376(9) . ?
C22 C23 1.364(10) . ?
C23 C24 1.374(10) . ?
C25 C30 1.387(9) . ?
C25 C26 1.399(9) . ?
C26 F6 1.358(7) . ?
C26 C27 1.382(9) . ?
C27 F7 1.343(7) . ?
C27 C28 1.364(9) . ?
C28 F8 1.356(7) . ?
C28 C29 1.388(10) . ?
C29 C30 1.353(9) . ?
C29 F9 1.354(8) . ?
C30 F10 1.349(7) . ?

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
C2 C1 C1 122.1(4) . 2_565 ?
C2 C1 H1 118.9 . . ?
C1 C1 H1 118.9 2_565 . ?
C1 C2 C3 116.8(6) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C3 C3 C2 121.0(4) 2_565 . ?
C3 C3 C4 106.6(4) 2_565 . ?
C2 C3 C4 132.4(6) . . ?
N1 C4 C5 126.9(6) . . ?
N1 C4 C3 109.1(5) . . ?
C5 C4 C3 124.0(6) . . ?
C6 C5 C4 125.2(5) . . ?
C6 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
N2 C6 C5 126.3(5) . . ?
N2 C6 C7 109.1(5) . . ?
C5 C6 C7 124.6(5) . . ?
C12 C7 C8 121.4(5) . . ?
C12 C7 C6 106.9(5) . . ?
C8 C7 C6 131.6(6) . . ?
C9 C8 C7 116.8(6) . . ?
C9 C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
C8 C9 C10 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 116.9(6) . . ?
C10 C11 H11 121.6 . . ?
C12 C11 H11 121.6 . . ?
C7 C12 C11 121.4(5) . . ?
C7 C12 C13 106.8(5) . . ?
C11 C12 C13 131.8(6) . . ?
N2 C13 C14 126.8(5) . . ?
N2 C13 C12 108.5(5) . . ?
C14 C13 C12 124.6(5) . . ?
C15 C14 C13 125.6(5) . . ?
C15 C14 H14 117.2 . . ?
C13 C14 H14 117.2 . . ?
N3 C15 C14 125.9(6) . . ?
N3 C15 C16 109.1(6) . . ?
C14 C15 C16 125.0(5) . . ?
C16 C16 C17 121.1(4) 2_565 . ?
C16 C16 C15 107.0(3) 2_565 . ?
C17 C16 C15 132.0(6) . . ?
C4 N1 C4 108.7(7) 2_565 . ?
C4 N1 Au1 125.6(4) 2_565 . ?
C4 N1 Au1 125.6(4) . . ?
C6 N2 C13 108.5(5) . . ?
C6 N2 Au1 126.2(4) . . ?
C13 N2 Au1 125.3(4) . . ?
C15 N3 C15 107.9(8) 2_565 . ?
C15 N3 Au1 126.1(4) 2_565 . ?
C15 N3 Au1 126.1(4) . . ?
N1 Au1 N2 89.78(12) . 2_565 ?
N1 Au1 N2 89.78(12) . . ?
N2 Au1 N2 179.6(2) 2_565 . ?
N1 Au1 N3 180.0 . . ?
N2 Au1 N3 90.22(12) 2_565 . ?
N2 Au1 N3 90.22(12) . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C18 120.9(4) . 2_565 ?
C17 C18 H18 119.6 . . ?
C18 C18 H18 119.6 2_565 . ?
C19 B1 C19 102.8(7) 3 . ?
C19 B1 C25 112.3(3) 3 . ?
C19 B1 C25 113.6(3) . . ?
C19 B1 C25 113.6(3) 3 3 ?
C19 B1 C25 112.3(3) . 3 ?
C25 B1 C25 102.5(6) . 3 ?
C20 C19 C24 112.9(6) . . ?
C20 C19 B1 119.2(5) . . ?
C24 C19 B1 127.9(5) . . ?
F1 C20 C21 116.1(6) . . ?
F1 C20 C19 118.8(6) . . ?
C21 C20 C19 124.9(6) . . ?
F2 C21 C20 120.5(6) . . ?
F2 C21 C22 119.9(6) . . ?
C20 C21 C22 119.5(6) . . ?
F3 C22 C23 120.2(6) . . ?
F3 C22 C21 121.2(6) . . ?
C23 C22 C21 118.5(6) . . ?
F4 C23 C22 119.8(6) . . ?
F4 C23 C24 119.9(6) . . ?
C22 C23 C24 120.4(6) . . ?
F5 C24 C23 115.4(5) . . ?
F5 C24 C19 121.0(6) . . ?
C23 C24 C19 123.6(6) . . ?
C30 C25 C26 113.0(6) . . ?
C30 C25 B1 128.1(5) . . ?
C26 C25 B1 118.9(5) . . ?
F6 C26 C27 116.6(6) . . ?
F6 C26 C25 119.3(5) . . ?
C27 C26 C25 124.1(6) . . ?
F7 C27 C28 119.9(6) . . ?
F7 C27 C26 120.8(6) . . ?
C28 C27 C26 119.3(6) . . ?
F8 C28 C27 120.4(6) . . ?
F8 C28 C29 120.6(6) . . ?
C27 C28 C29 119.0(6) . . ?
C30 C29 F9 121.4(6) . . ?
C30 C29 C28 119.6(6) . . ?
F9 C29 C28 119.0(6) . . ?
F10 C30 C29 114.7(6) . . ?
F10 C30 C25 120.4(5) . . ?
C29 C30 C25 124.9(6) . . ?

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
C1 C1 C2 C3 -1.0(11) 2_565 . . . ?
C1 C2 C3 C3 1.3(10) . . . 2_565 ?
C1 C2 C3 C4 -178.9(6) . . . . ?
C3 C3 C4 N1 1.0(8) 2_565 . . . ?
C2 C3 C4 N1 -178.9(6) . . . . ?
C3 C3 C4 C5 179.3(7) 2_565 . . . ?
C2 C3 C4 C5 -0.5(11) . . . . ?
N1 C4 C5 C6 -1.2(10) . . . . ?
C3 C4 C5 C6 -179.2(6) . . . . ?
C4 C5 C6 N2 0.2(9) . . . . ?
C4 C5 C6 C7 -179.9(6) . . . . ?
N2 C6 C7 C12 2.1(6) . . . . ?
C5 C6 C7 C12 -177.8(5) . . . . ?
N2 C6 C7 C8 179.5(6) . . . . ?
C5 C6 C7 C8 -0.4(10) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
C6 C7 C8 C9 -176.7(6) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C8 C7 C12 C11 -1.3(8) . . . . ?
C6 C7 C12 C11 176.5(5) . . . . ?
C8 C7 C12 C13 179.9(5) . . . . ?
C6 C7 C12 C13 -2.3(6) . . . . ?
C10 C11 C12 C7 0.9(8) . . . . ?
C10 C11 C12 C13 179.3(6) . . . . ?
C7 C12 C13 N2 1.8(6) . . . . ?
C11 C12 C13 N2 -176.8(6) . . . . ?
C7 C12 C13 C14 -177.0(5) . . . . ?
C11 C12 C13 C14 4.4(10) . . . . ?
N2 C13 C14 C15 2.5(10) . . . . ?
C12 C13 C14 C15 -178.9(6) . . . . ?
C13 C14 C15 N3 0.0(9) . . . . ?
C13 C14 C15 C16 178.3(6) . . . . ?
N3 C15 C16 C16 -0.3(8) . . . 2_565 ?
C14 C15 C16 C16 -178.8(7) . . . 2_565 ?
N3 C15 C16 C17 -179.6(7) . . . . ?
C14 C15 C16 C17 1.8(11) . . . . ?
C5 C4 N1 C4 -178.6(8) . . . 2_565 ?
C3 C4 N1 C4 -0.4(3) . . . 2_565 ?
C5 C4 N1 Au1 1.4(8) . . . . ?
C3 C4 N1 Au1 179.6(3) . . . . ?
C5 C6 N2 C13 178.9(5) . . . . ?
C7 C6 N2 C13 -1.0(6) . . . . ?
C5 C6 N2 Au1 0.5(8) . . . . ?
C7 C6 N2 Au1 -179.4(4) . . . . ?
C14 C13 N2 C6 178.3(5) . . . . ?
C12 C13 N2 C6 -0.5(6) . . . . ?
C14 C13 N2 Au1 -3.2(8) . . . . ?
C12 C13 N2 Au1 178.0(3) . . . . ?
C14 C15 N3 C15 178.6(7) . . . 2_565 ?
C16 C15 N3 C15 0.1(3) . . . 2_565 ?
C14 C15 N3 Au1 -1.4(7) . . . . ?
C16 C15 N3 Au1 -179.9(3) . . . . ?
C16 C16 C17 C18 0.8(12) 2_565 . . . ?
C15 C16 C17 C18 -179.9(7) . . . . ?
C16 C17 C18 C18 -0.9(15) . . . 2_565 ?
C19 B1 C19 C20 62.8(5) 3 . . . ?
C25 B1 C19 C20 -175.5(5) . . . . ?
C25 B1 C19 C20 -59.7(8) 3 . . . ?
C19 B1 C19 C24 -115.0(7) 3 . . . ?
C25 B1 C19 C24 6.6(9) . . . . ?
C25 B1 C19 C24 122.5(6) 3 . . . ?
C24 C19 C20 F1 179.3(5) . . . . ?
B1 C19 C20 F1 1.1(9) . . . . ?
C24 C19 C20 C21 -5.5(10) . . . . ?
B1 C19 C20 C21 176.3(6) . . . . ?
F1 C20 C21 F2 0.1(9) . . . . ?
C19 C20 C21 F2 -175.2(6) . . . . ?
F1 C20 C21 C22 179.3(6) . . . . ?
C19 C20 C21 C22 4.0(11) . . . . ?
F2 C21 C22 F3 -1.4(10) . . . . ?
C20 C21 C22 F3 179.3(6) . . . . ?
F2 C21 C22 C23 178.1(6) . . . . ?
C20 C21 C22 C23 -1.2(10) . . . . ?
F3 C22 C23 F4 0.0(10) . . . . ?
C21 C22 C23 F4 -179.5(6) . . . . ?
F3 C22 C23 C24 180.0(6) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
F4 C23 C24 F5 -3.3(10) . . . . ?
C22 C23 C24 F5 176.8(6) . . . . ?
F4 C23 C24 C19 177.5(6) . . . . ?
C22 C23 C24 C19 -2.5(11) . . . . ?
C20 C19 C24 F5 -174.5(6) . . . . ?
B1 C19 C24 F5 3.4(10) . . . . ?
C20 C19 C24 C23 4.7(10) . . . . ?
B1 C19 C24 C23 -177.3(6) . . . . ?
C19 B1 C25 C30 -8.2(8) 3 . . . ?
C19 B1 C25 C30 -124.4(6) . . . . ?
C25 B1 C25 C30 114.2(7) 3 . . . ?
C19 B1 C25 C26 174.3(5) 3 . . . ?
C19 B1 C25 C26 58.1(7) . . . . ?
C25 B1 C25 C26 -63.4(5) 3 . . . ?
C30 C25 C26 F6 -179.0(5) . . . . ?
B1 C25 C26 F6 -1.1(8) . . . . ?
C30 C25 C26 C27 3.1(9) . . . . ?
B1 C25 C26 C27 -179.0(6) . . . . ?
F6 C26 C27 F7 -0.1(9) . . . . ?
C25 C26 C27 F7 177.9(6) . . . . ?
F6 C26 C27 C28 -179.4(5) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
F7 C27 C28 F8 -0.5(9) . . . . ?
C26 C27 C28 F8 178.8(6) . . . . ?
F7 C27 C28 C29 -179.4(6) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
F8 C28 C29 C30 -179.3(5) . . . . ?
C27 C28 C29 C30 -0.5(10) . . . . ?
F8 C28 C29 F9 1.1(9) . . . . ?
C27 C28 C29 F9 180.0(6) . . . . ?
F9 C29 C30 F10 1.9(9) . . . . ?
C28 C29 C30 F10 -177.7(5) . . . . ?
F9 C29 C30 C25 -177.9(5) . . . . ?
C28 C29 C30 C25 2.5(10) . . . . ?
C26 C25 C30 F10 176.6(5) . . . . ?
B1 C25 C30 F10 -1.1(9) . . . . ?
C26 C25 C30 C29 -3.6(9) . . . . ?
B1 C25 C30 C29 178.7(6) . . . . ?

_refine_diff_density_max         1.461
_refine_diff_density_min         -3.134
_refine_diff_density_rms         0.138

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

data_mo_221202_rn_28_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2387041'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C44 H36 Au N4, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H54 Au B F24 N6'
_chemical_formula_weight         1763.07

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   35.803(6)
_cell_length_b                   21.342(4)
_cell_length_c                   20.798(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.122(4)
_cell_angle_gamma                90
_cell_volume                     14269(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9705
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.07
_exptl_crystal_description       prism

_exptl_crystal_colour            red

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_F_000             7008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.176
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            130935
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.908
_diffrn_reflns_theta_max         25.068
_diffrn_reflns_theta_full        25.068
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             12602
_reflns_number_gt                11764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+59.2175P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12602
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40343(11) 0.41218(18) 0.5797(2) 0.0320(8) Uani 1 1 d . . . . .
H1 H 0.3761 0.3957 0.5545 0.038 Uiso 1 1 calc R U . . .
C2 C 0.43549(10) 0.36955(17) 0.60910(19) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.43185(11) 0.30343(17) 0.60498(19) 0.0295(8) Uani 1 1 d . . . . .
C4 C 0.39752(12) 0.25612(19) 0.5692(2) 0.0376(9) Uani 1 1 d . . . . .
H4 H 0.3693 0.2755 0.5441 0.045 Uiso 1 1 calc R U . . .
C5 C 0.41083(13) 0.2191(2) 0.5182(2) 0.0452(10) Uani 1 1 d . . . . .
H5 H 0.3904 0.1855 0.4940 0.054 Uiso 1 1 calc R U . . .
H5A H 0.4112 0.2476 0.4810 0.054 Uiso 1 1 calc R U . . .
C6 C 0.45347(13) 0.1907(2) 0.5597(2) 0.0414(10) Uani 1 1 d . . . . .
H6 H 0.4723 0.2060 0.5397 0.050 Uiso 1 1 calc R U . . .
H6A H 0.4516 0.1446 0.5546 0.050 Uiso 1 1 calc R U . . .
C7 C 0.47174(12) 0.20850(18) 0.6406(2) 0.0369(9) Uani 1 1 d . . . . .
H7 H 0.5002 0.1912 0.6699 0.044 Uiso 1 1 calc R U . . .
C8 C 0.40109(12) 0.20949(18) 0.6265(2) 0.0393(9) Uani 1 1 d . . . . .
H8 H 0.3781 0.1982 0.6353 0.047 Uiso 1 1 calc R U . . .
C9 C 0.43950(14) 0.18525(19) 0.6642(2) 0.0420(10) Uani 1 1 d . . . . .
H9 H 0.4459 0.1562 0.7022 0.050 Uiso 1 1 calc R U . . .
C10 C 0.47004(11) 0.27843(16) 0.64090(18) 0.0270(7) Uani 1 1 d . . . . .
C11 C 0.49910(10) 0.32915(16) 0.66779(17) 0.0246(7) Uani 1 1 d . . . . .
C12 C 0.54158(10) 0.32303(16) 0.70547(18) 0.0246(7) Uani 1 1 d . . . . .
H12 H 0.5525 0.2817 0.7158 0.029 Uiso 1 1 calc R U . . .
C13 C 0.56953(10) 0.37186(15) 0.72945(17) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.61366(10) 0.36537(16) 0.76573(18) 0.0243(7) Uani 1 1 d . . . . .
C15 C 0.64461(10) 0.31322(16) 0.78543(19) 0.0275(7) Uani 1 1 d . . . . .
H15 H 0.6315 0.2707 0.7755 0.033 Uiso 1 1 calc R U . . .
C16 C 0.67493(11) 0.32311(17) 0.8639(2) 0.0308(8) Uani 1 1 d . . . . .
H16 H 0.6814 0.2913 0.8992 0.037 Uiso 1 1 calc R U . . .
C17 C 0.69196(10) 0.38196(17) 0.87892(19) 0.0294(8) Uani 1 1 d . . . . .
H17 H 0.7114 0.3945 0.9255 0.035 Uiso 1 1 calc R U . . .
C18 C 0.67677(10) 0.42560(16) 0.81391(19) 0.0262(7) Uani 1 1 d . . . . .
H18 H 0.6884 0.4690 0.8258 0.031 Uiso 1 1 calc R U . . .
C19 C 0.67027(12) 0.32707(17) 0.7432(2) 0.0329(8) Uani 1 1 d . . . . .
H19 H 0.6927 0.2956 0.7558 0.040 Uiso 1 1 calc R U . . .
H19A H 0.6520 0.3237 0.6912 0.040 Uiso 1 1 calc R U . . .
C20 C 0.68893(11) 0.39111(18) 0.7597(2) 0.0331(8) Uani 1 1 d . . . . .
H20 H 0.6791 0.4158 0.7149 0.040 Uiso 1 1 calc R U . . .
H20A H 0.7196 0.3878 0.7801 0.040 Uiso 1 1 calc R U . . .
C21 C 0.63020(10) 0.42373(15) 0.78019(17) 0.0237(7) Uani 1 1 d . . . . .
C22 C 0.59695(10) 0.46779(15) 0.75352(17) 0.0213(7) Uani 1 1 d . . . . .
C23 C 0.60050(10) 0.53209(15) 0.75672(18) 0.0229(7) Uani 1 1 d . . . . .
H23 H 0.6277 0.5489 0.7814 0.027 Uiso 1 1 calc R U . . .
C24 C 0.56841(10) 0.57406(15) 0.72754(17) 0.0218(7) Uani 1 1 d . . . . .
C25 C 0.57261(11) 0.64127(15) 0.72701(18) 0.0252(7) Uani 1 1 d . . . . .
C26 C 0.60729(11) 0.68789(16) 0.7513(2) 0.0290(8) Uani 1 1 d . . . . .
H26 H 0.6354 0.6684 0.7770 0.035 Uiso 1 1 calc R U . . .
C27 C 0.59732(13) 0.73595(18) 0.7977(2) 0.0384(9) Uani 1 1 d . . . . .
H27 H 0.5992 0.7149 0.8414 0.046 Uiso 1 1 calc R U . . .
H27A H 0.6182 0.7700 0.8127 0.046 Uiso 1 1 calc R U . . .
C28 C 0.55582(12) 0.76266(17) 0.7584(2) 0.0377(9) Uani 1 1 d . . . . .
H28 H 0.5582 0.8087 0.7553 0.045 Uiso 1 1 calc R U . . .
H28A H 0.5392 0.7541 0.7849 0.045 Uiso 1 1 calc R U . . .
C29 C 0.53294(12) 0.73531(17) 0.6817(2) 0.0342(8) Uani 1 1 d . . . . .
H29 H 0.5042 0.7524 0.6540 0.041 Uiso 1 1 calc R U . . .
C30 C 0.60162(13) 0.72411(18) 0.6841(2) 0.0382(9) Uani 1 1 d . . . . .
H30 H 0.6230 0.7285 0.6690 0.046 Uiso 1 1 calc R U . . .
C31 C 0.56220(14) 0.74987(19) 0.6474(2) 0.0448(10) Uani 1 1 d . . . . .
H31 H 0.5541 0.7742 0.6051 0.054 Uiso 1 1 calc R U . . .
C32 C 0.53396(11) 0.66557(16) 0.69109(18) 0.0266(7) Uani 1 1 d . . . . .
C33 C 0.50483(10) 0.61546(16) 0.66881(18) 0.0258(7) Uani 1 1 d . . . . .
C34 C 0.46225(11) 0.62083(17) 0.63043(18) 0.0282(7) Uani 1 1 d . . . . .
H34 H 0.4512 0.6620 0.6192 0.034 Uiso 1 1 calc R U . . .
C35 C 0.43461(10) 0.57259(17) 0.60712(18) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.39035(11) 0.57810(18) 0.56523(19) 0.0320(8) Uani 1 1 d . . . . .
C37 C 0.35988(12) 0.6299(2) 0.5317(2) 0.0401(9) Uani 1 1 d . . . . .
H37 H 0.3727 0.6725 0.5430 0.048 Uiso 1 1 calc R U . . .
C38 C 0.33851(14) 0.6154(2) 0.4510(2) 0.0487(11) Uani 1 1 d . . . . .
H38 H 0.3159 0.6461 0.4266 0.058 Uiso 1 1 calc R U . . .
H38A H 0.3590 0.6202 0.4313 0.058 Uiso 1 1 calc R U . . .
C39 C 0.32147(13) 0.5533(2) 0.4358(2) 0.0465(10) Uani 1 1 d . . . . .
H39 H 0.3346 0.5298 0.4101 0.056 Uiso 1 1 calc R U . . .
H39A H 0.2913 0.5559 0.4040 0.056 Uiso 1 1 calc R U . . .
C40 C 0.32829(12) 0.5175(2) 0.5043(2) 0.0434(10) Uani 1 1 d . . . . .
H40 H 0.3169 0.4739 0.4949 0.052 Uiso 1 1 calc R U . . .
C41 C 0.32536(12) 0.6202(2) 0.5559(2) 0.0455(10) Uani 1 1 d . . . . .
H41 H 0.3165 0.6518 0.5783 0.055 Uiso 1 1 calc R U . . .
C42 C 0.30835(12) 0.5592(2) 0.5411(2) 0.0505(12) Uani 1 1 d . . . . .
H42 H 0.2868 0.5453 0.5527 0.061 Uiso 1 1 calc R U . . .
C43 C 0.37424(11) 0.51999(19) 0.5512(2) 0.0338(8) Uani 1 1 d . . . . .
C44 C 0.40720(11) 0.47593(17) 0.5834(2) 0.0295(8) Uani 1 1 d . . . . .
N1 N 0.47736(8) 0.38476(13) 0.64826(15) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.55969(8) 0.43493(12) 0.72237(14) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.52678(8) 0.55964(12) 0.69167(14) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.44415(8) 0.50915(14) 0.61780(15) 0.0241(6) Uani 1 1 d . . . . .
Au1 Au 0.50191(2) 0.47209(2) 0.67040(2) 0.01963(5) Uani 1 1 d . . . . .
C45 C 0.31650(9) 0.08989(14) 0.37416(17) 0.0209(6) Uani 1 1 d . . . . .
C46 C 0.31424(10) 0.09694(15) 0.30569(18) 0.0243(7) Uani 1 1 d . . . . .
H46 H 0.3214 0.0625 0.2844 0.029 Uiso 1 1 calc R U . . .
C47 C 0.30180(11) 0.15297(16) 0.26791(18) 0.0275(7) Uani 1 1 d . . . . .
C48 C 0.30050(12) 0.15823(18) 0.1949(2) 0.0357(9) Uani 1 1 d . . . . .
C49 C 0.29049(11) 0.20392(16) 0.2971(2) 0.0305(8) Uani 1 1 d . . . . .
H49 H 0.2815 0.2420 0.2711 0.037 Uiso 1 1 calc R U . . .
C50 C 0.29257(10) 0.19808(15) 0.3645(2) 0.0280(7) Uani 1 1 d . . . . .
C51 C 0.28203(12) 0.25371(16) 0.3975(2) 0.0360(9) Uani 1 1 d . . . . .
C52 C 0.30562(10) 0.14234(15) 0.40227(18) 0.0241(7) Uani 1 1 d . . . . .
H52 H 0.3072 0.1398 0.4490 0.029 Uiso 1 1 calc R U . . .
C53 C 0.34683(10) 0.03142(13) 0.50317(18) 0.0212(7) Uani 1 1 d . . . . .
C54 C 0.31697(10) 0.04337(15) 0.52824(18) 0.0239(7) Uani 1 1 d . . . . .
H54 H 0.2888 0.0489 0.4944 0.029 Uiso 1 1 calc R U . . .
C55 C 0.32708(11) 0.04744(16) 0.60061(19) 0.0263(7) Uani 1 1 d . . . . .
C56 C 0.29405(12) 0.0601(2) 0.6247(2) 0.0375(9) Uani 1 1 d . . . . .
C57 C 0.36731(12) 0.03831(17) 0.6516(2) 0.0311(8) Uani 1 1 d . . . . .
H57 H 0.3743 0.0403 0.7012 0.037 Uiso 1 1 calc R U . . .
C58 C 0.39729(12) 0.02615(18) 0.6285(2) 0.0342(8) Uani 1 1 d . . . . .
C59 C 0.44104(15) 0.0148(3) 0.6817(2) 0.0612(15) Uani 1 1 d . . . . .
C60 C 0.38722(11) 0.02333(16) 0.55583(19) 0.0274(7) Uani 1 1 d . . . . .
H60 H 0.4087 0.0156 0.5418 0.033 Uiso 1 1 calc R U . . .
C61 C 0.37125(10) -0.00279(15) 0.40242(17) 0.0217(7) Uani 1 1 d . . . . .
C62 C 0.40493(10) 0.03621(15) 0.41197(17) 0.0232(7) Uani 1 1 d . . . . .
H62 H 0.4045 0.0787 0.4253 0.028 Uiso 1 1 calc R U . . .
C63 C 0.43874(11) 0.01505(16) 0.40261(18) 0.0254(7) Uani 1 1 d . . . . .
C64 C 0.47313(11) 0.05896(18) 0.4119(2) 0.0322(8) Uani 1 1 d . . . . .
C65 C 0.44068(11) -0.04652(17) 0.38270(18) 0.0276(7) Uani 1 1 d . . . . .
H65 H 0.4640 -0.0613 0.3767 0.033 Uiso 1 1 calc R U . . .
C66 C 0.40773(11) -0.08559(16) 0.37186(18) 0.0285(7) Uani 1 1 d . . . . .
C67 C 0.40832(13) -0.15164(18) 0.3486(2) 0.0389(9) Uani 1 1 d . . . . .
C68 C 0.37356(11) -0.06400(15) 0.38092(18) 0.0249(7) Uani 1 1 d . . . . .
H68 H 0.3511 -0.0919 0.3722 0.030 Uiso 1 1 calc R U . . .
C69 C 0.29602(10) -0.03064(14) 0.38808(18) 0.0219(7) Uani 1 1 d . . . . .
C70 C 0.30013(11) -0.08227(15) 0.43238(18) 0.0256(7) Uani 1 1 d . . . . .
H70 H 0.3212 -0.0815 0.4803 0.031 Uiso 1 1 calc R U . . .
C71 C 0.27457(12) -0.13451(16) 0.40897(19) 0.0290(8) Uani 1 1 d . . . . .
C72 C 0.28386(14) -0.18918(18) 0.4589(2) 0.0421(10) Uani 1 1 d . . . . .
C73 C 0.24286(11) -0.13655(16) 0.3406(2) 0.0289(8) Uani 1 1 d . . . . .
H73 H 0.2252 -0.1721 0.3244 0.035 Uiso 1 1 calc R U . . .
C74 C 0.23720(10) -0.08579(16) 0.29569(18) 0.0253(7) Uani 1 1 d . . . . .
C75 C 0.20343(11) -0.08619(16) 0.22114(19) 0.0282(7) Uani 1 1 d . . . . .
C76 C 0.26363(10) -0.03383(14) 0.31918(18) 0.0230(7) Uani 1 1 d . . . . .
H76 H 0.2594 0.0002 0.2873 0.028 Uiso 1 1 calc R U . . .
F1 F 0.32889(10) 0.12242(13) 0.18759(15) 0.0640(8) Uani 1 1 d . . . . .
F2 F 0.26409(9) 0.14297(15) 0.14305(13) 0.0691(9) Uani 1 1 d . . . . .
F3 F 0.30871(7) 0.21633(10) 0.18121(12) 0.0432(5) Uani 1 1 d . . . . .
F4 F 0.24831(8) 0.28372(11) 0.35124(15) 0.0594(7) Uani 1 1 d . . . . .
F5 F 0.31295(7) 0.29676(10) 0.41985(13) 0.0433(6) Uani 1 1 d . . . . .
F6 F 0.27631(9) 0.23972(10) 0.45474(15) 0.0509(6) Uani 1 1 d . . . . .
F7 F 0.2648(13) 0.097(3) 0.577(2) 0.054(15) Uani 0.28(3) 1 d . . P A 1
F8 F 0.3057(13) 0.082(2) 0.684(2) 0.043(9) Uani 0.28(3) 1 d . . P A 1
F9 F 0.2722(12) 0.0072(17) 0.620(3) 0.060(11) Uani 0.28(3) 1 d . . P A 1
F25 F 0.2586(6) 0.0823(14) 0.5753(8) 0.039(5) Uani 0.53(3) 1 d . . P A 2
F26 F 0.2838(9) 0.0087(8) 0.6513(18) 0.069(8) Uani 0.53(3) 1 d . . P A 2
F27 F 0.3064(8) 0.1046(12) 0.6783(16) 0.052(6) Uani 0.53(3) 1 d . . P A 2
F28 F 0.2581(13) 0.047(6) 0.578(3) 0.13(4) Uani 0.190(18) 1 d . . P A 3
F29 F 0.3055(11) 0.043(4) 0.6915(19) 0.063(12) Uani 0.190(18) 1 d . . P A 3
F30 F 0.297(3) 0.123(2) 0.633(7) 0.18(3) Uani 0.190(18) 1 d . . P A 3
F10 F 0.46874(8) 0.0409(2) 0.66259(15) 0.0831(11) Uani 1 1 d . . . . .
F11 F 0.44974(9) 0.0386(2) 0.74606(14) 0.0852(12) Uani 1 1 d . . . . .
F12 F 0.45131(12) -0.0445(2) 0.6900(2) 0.1021(13) Uani 1 1 d . . . . .
F13 F 0.46677(8) 0.08884(12) 0.35120(13) 0.0518(6) Uani 1 1 d . . . . .
F14 F 0.47889(7) 0.10364(12) 0.46039(14) 0.0512(7) Uani 1 1 d . . . . .
F15 F 0.50989(7) 0.02995(11) 0.43354(14) 0.0449(6) Uani 1 1 d . . . . .
F16 F 0.38029(9) -0.18829(11) 0.35312(18) 0.0659(8) Uani 1 1 d . . . . .
F17 F 0.40458(16) -0.15623(13) 0.28361(19) 0.1050(15) Uani 1 1 d . . . . .
F18 F 0.44429(10) -0.18029(14) 0.3890(2) 0.0956(13) Uani 1 1 d . . . . .
F19 F 0.25335(12) -0.22907(14) 0.43921(15) 0.0868(12) Uani 1 1 d . . . . .
F20 F 0.31662(15) -0.21963(18) 0.4655(3) 0.135(2) Uani 1 1 d . . . . .
F21 F 0.29112(13) -0.17225(14) 0.52437(15) 0.0900(12) Uani 1 1 d . . . . .
F22 F 0.18204(7) -0.14022(11) 0.20398(12) 0.0453(6) Uani 1 1 d . . . . .
F23 F 0.21702(7) -0.07700(11) 0.17149(12) 0.0420(5) Uani 1 1 d . . . . .
F24 F 0.17508(7) -0.04121(12) 0.20980(13) 0.0466(6) Uani 1 1 d . . . . .
C77 C 0.4151(3) -0.1390(4) 0.5628(4) 0.121(3) Uani 1 1 d . . . . .
H77 H 0.3921 -0.1395 0.5762 0.181 Uiso 1 1 calc R U . . .
H77A H 0.4081 -0.1109 0.5218 0.181 Uiso 1 1 calc R U . . .
H77B H 0.4404 -0.1240 0.6033 0.181 Uiso 1 1 calc R U . . .
C78 C 0.4216(2) -0.1991(4) 0.5443(4) 0.088(2) Uani 1 1 d . . . . .
N5 N 0.4276(2) -0.2475(4) 0.5299(4) 0.130(3) Uani 1 1 d . . . . .
B1 B 0.33238(12) 0.02317(16) 0.4172(2) 0.0212(7) Uani 1 1 d . . . . .
C81 C 0.0682(5) 0.0130(7) 0.0657(9) 0.104(5) Uiso 0.525(7) 1 d D . P B 4
H84 H 0.0971 0.0259 0.0949 0.156 Uiso 0.525(7) 1 calc R U P B 4
H85 H 0.0579 0.0322 0.0182 0.156 Uiso 0.525(7) 1 calc R U P B 4
H86 H 0.0509 0.0266 0.0889 0.156 Uiso 0.525(7) 1 calc R U P B 4
C82 C 0.0664(6) -0.0509(7) 0.0590(11) 0.128(6) Uiso 0.525(7) 1 d D . P B 4
N6 N 0.0057(6) -0.1564(8) -0.0053(10) 0.139(6) Uiso 0.475(7) 1 d . . P B 5
N7 N 0.0422(6) -0.0915(10) 0.0323(12) 0.200(9) Uiso 0.525(7) 1 d D . P B 4
C79 C -0.0328(8) -0.1497(11) -0.0363(12) 0.135(7) Uiso 0.475(7) 1 d . . P B 5
C80 C -0.0675(7) -0.1102(10) -0.0699(12) 0.141(8) Uiso 0.475(7) 1 d . . P B 5
H81 H -0.0930 -0.1350 -0.0856 0.211 Uiso 0.475(7) 1 calc R U P B 5
H82 H -0.0671 -0.0781 -0.0360 0.211 Uiso 0.475(7) 1 calc R U P B 5
H83 H -0.0665 -0.0901 -0.1114 0.211 Uiso 0.475(7) 1 calc R U P B 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C44 1.366(5) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9500 . ?
C2 N1 1.393(4) . ?
C2 C3 1.416(5) . ?
C3 C10 1.347(5) . ?
C3 C4 1.510(5) . ?
C4 C8 1.516(6) . ?
C4 C5 1.555(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.510(6) . ?
C5 H5 0.9900 . ?
C5 H5A 0.9900 . ?
C6 C7 1.561(5) . ?
C6 H6 0.9900 . ?
C6 H6A 0.9900 . ?
C7 C10 1.494(5) . ?
C7 C9 1.523(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.350(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.433(5) . ?
C11 C12 1.376(5) . ?
C11 N1 1.379(5) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9500 . ?
C13 N2 1.383(4) . ?
C13 C14 1.427(5) . ?
C14 C21 1.355(5) . ?
C14 C15 1.495(5) . ?
C15 C16 1.525(5) . ?
C15 C19 1.554(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.371(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.531(5) . ?
C17 H17 0.9500 . ?
C18 C21 1.498(4) . ?
C18 C20 1.560(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.493(5) . ?
C19 H19 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.424(5) . ?
C22 C23 1.377(4) . ?
C22 N2 1.389(4) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 N3 1.376(4) . ?
C24 C25 1.443(5) . ?
C25 C32 1.353(5) . ?
C25 C26 1.495(5) . ?
C26 C30 1.530(5) . ?
C26 C27 1.554(5) . ?
C26 H26 1.0000 . ?
C27 C28 1.460(6) . ?
C27 H27 0.9900 . ?
C27 H27A 0.9900 . ?
C28 C29 1.551(6) . ?
C28 H28 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C32 1.500(5) . ?
C29 C31 1.536(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.421(5) . ?
C33 C34 1.379(5) . ?
C33 N3 1.391(4) . ?
C34 C35 1.361(5) . ?
C34 H34 0.9500 . ?
C35 N4 1.390(4) . ?
C35 C36 1.438(5) . ?
C36 C43 1.344(5) . ?
C36 C37 1.493(5) . ?
C37 C38 1.538(6) . ?
C37 C41 1.540(6) . ?
C37 H37 1.0000 . ?
C38 C39 1.434(7) . ?
C38 H38 0.9900 . ?
C38 H38A 0.9900 . ?
C39 C40 1.538(6) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C43 1.499(5) . ?
C40 C42 1.539(6) . ?
C40 H40 1.0000 . ?
C41 C42 1.413(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.425(5) . ?
C44 N4 1.390(5) . ?
N1 Au1 2.025(3) . ?
N2 Au1 2.027(3) . ?
N3 Au1 2.033(3) . ?
N4 Au1 2.026(3) . ?
Au1 Au1 3.3733(5) 2_656 ?
C45 C52 1.395(5) . ?
C45 C46 1.398(5) . ?
C45 B1 1.645(5) . ?
C46 C47 1.392(5) . ?
C46 H46 0.9500 . ?
C47 C49 1.390(5) . ?
C47 C48 1.502(5) . ?
C48 F2 1.316(5) . ?
C48 F1 1.333(5) . ?
C48 F3 1.334(4) . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C52 1.388(5) . ?
C50 C51 1.500(5) . ?
C51 F6 1.328(5) . ?
C51 F4 1.330(4) . ?
C51 F5 1.354(4) . ?
C52 H52 0.9500 . ?
C53 C60 1.388(5) . ?
C53 C54 1.404(5) . ?
C53 B1 1.637(5) . ?
C54 C55 1.387(5) . ?
C54 H54 0.9500 . ?
C55 C57 1.375(5) . ?
C55 C56 1.498(5) . ?
C56 F8 1.21(4) . ?
C56 F28 1.25(4) . ?
C56 F29 1.32(2) . ?
C56 F25 1.32(2) . ?
C56 F7 1.34(4) . ?
C56 F30 1.35(5) . ?
C56 F26 1.350(17) . ?
C56 F9 1.35(3) . ?
C56 F27 1.38(2) . ?
C57 C58 1.380(5) . ?
C57 H57 0.9500 . ?
C58 C60 1.392(5) . ?
C58 C59 1.487(6) . ?
C59 F12 1.308(7) . ?
C59 F11 1.335(5) . ?
C59 F10 1.341(6) . ?
C60 H60 0.9500 . ?
C61 C68 1.395(5) . ?
C61 C62 1.406(5) . ?
C61 B1 1.648(5) . ?
C62 C63 1.384(5) . ?
C62 H62 0.9500 . ?
C63 C65 1.389(5) . ?
C63 C64 1.491(5) . ?
C64 F14 1.337(4) . ?
C64 F15 1.340(4) . ?
C64 F13 1.340(4) . ?
C65 C66 1.380(5) . ?
C65 H65 0.9500 . ?
C66 C68 1.396(5) . ?
C66 C67 1.494(5) . ?
C67 F17 1.302(5) . ?
C67 F16 1.308(5) . ?
C67 F18 1.336(5) . ?
C68 H68 0.9500 . ?
C69 C76 1.393(5) . ?
C69 C70 1.402(5) . ?
C69 B1 1.639(5) . ?
C70 C71 1.387(5) . ?
C70 H70 0.9500 . ?
C71 C73 1.375(5) . ?
C71 C72 1.499(5) . ?
C72 F20 1.295(6) . ?
C72 F19 1.301(5) . ?
C72 F21 1.318(5) . ?
C73 C74 1.386(5) . ?
C73 H73 0.9500 . ?
C74 C76 1.399(5) . ?
C74 C75 1.488(5) . ?
C75 F23 1.335(4) . ?
C75 F24 1.341(4) . ?
C75 F22 1.343(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(11) . ?
C77 H77 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C78 N5 1.122(10) . ?
C81 C82 1.370(10) . ?
C81 H84 0.9800 . ?
C81 H85 0.9800 . ?
C81 H86 0.9800 . ?
C82 N7 1.176(10) . ?
N6 C79 1.25(2) . ?
C79 C80 1.41(3) . ?
C80 H81 0.9800 . ?
C80 H82 0.9800 . ?
C80 H83 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C44 C1 C2 126.2(3) . . ?
C44 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C1 C2 N1 125.2(3) . . ?
C1 C2 C3 126.5(3) . . ?
N1 C2 C3 108.3(3) . . ?
C10 C3 C2 108.5(3) . . ?
C10 C3 C4 114.6(3) . . ?
C2 C3 C4 136.9(3) . . ?
C3 C4 C8 106.4(3) . . ?
C3 C4 C5 104.4(3) . . ?
C8 C4 C5 105.0(3) . . ?
C3 C4 H4 113.4 . . ?
C8 C4 H4 113.4 . . ?
C5 C4 H4 113.4 . . ?
C6 C5 C4 110.5(3) . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5 C5 H5A 108.1 . . ?
C5 C6 C7 110.9(3) . . ?
C5 C6 H6 109.5 . . ?
C7 C6 H6 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
H6 C6 H6A 108.0 . . ?
C10 C7 C9 106.6(3) . . ?
C10 C7 C6 104.4(3) . . ?
C9 C7 C6 104.5(3) . . ?
C10 C7 H7 113.5 . . ?
C9 C7 H7 113.5 . . ?
C6 C7 H7 113.5 . . ?
C9 C8 C4 114.8(3) . . ?
C9 C8 H8 122.6 . . ?
C4 C8 H8 122.6 . . ?
C8 C9 C7 114.3(4) . . ?
C8 C9 H9 122.9 . . ?
C7 C9 H9 122.9 . . ?
C3 C10 C11 107.6(3) . . ?
C3 C10 C7 115.3(3) . . ?
C11 C10 C7 137.1(3) . . ?
C12 C11 N1 126.0(3) . . ?
C12 C11 C10 125.5(3) . . ?
N1 C11 C10 108.4(3) . . ?
C11 C12 C13 125.4(3) . . ?
C11 C12 H12 117.3 . . ?
C13 C12 H12 117.3 . . ?
C12 C13 N2 126.0(3) . . ?
C12 C13 C14 125.2(3) . . ?
N2 C13 C14 108.8(3) . . ?
C21 C14 C13 107.6(3) . . ?
C21 C14 C15 115.1(3) . . ?
C13 C14 C15 137.1(3) . . ?
C14 C15 C16 106.4(3) . . ?
C14 C15 C19 104.8(3) . . ?
C16 C15 C19 105.0(3) . . ?
C14 C15 H15 113.3 . . ?
C16 C15 H15 113.3 . . ?
C19 C15 H15 113.3 . . ?
C17 C16 C15 114.0(3) . . ?
C17 C16 H16 123.0 . . ?
C15 C16 H16 123.0 . . ?
C16 C17 C18 114.0(3) . . ?
C16 C17 H17 123.0 . . ?
C18 C17 H17 123.0 . . ?
C21 C18 C17 106.6(3) . . ?
C21 C18 C20 104.8(3) . . ?
C17 C18 C20 104.3(3) . . ?
C21 C18 H18 113.4 . . ?
C17 C18 H18 113.4 . . ?
C20 C18 H18 113.4 . . ?
C20 C19 C15 111.1(3) . . ?
C20 C19 H19 109.4 . . ?
C15 C19 H19 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C15 C19 H19A 109.4 . . ?
H19 C19 H19A 108.0 . . ?
C19 C20 C18 111.1(3) . . ?
C19 C20 H20 109.4 . . ?
C18 C20 H20 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C18 C20 H20A 109.4 . . ?
H20 C20 H20A 108.0 . . ?
C14 C21 C22 108.2(3) . . ?
C14 C21 C18 114.6(3) . . ?
C22 C21 C18 137.1(3) . . ?
C23 C22 N2 125.1(3) . . ?
C23 C22 C21 126.5(3) . . ?
N2 C22 C21 108.3(3) . . ?
C24 C23 C22 126.0(3) . . ?
C24 C23 H23 117.0 . . ?
C22 C23 H23 117.0 . . ?
C23 C24 N3 126.2(3) . . ?
C23 C24 C25 125.7(3) . . ?
N3 C24 C25 108.1(3) . . ?
C32 C25 C24 107.5(3) . . ?
C32 C25 C26 115.3(3) . . ?
C24 C25 C26 137.1(3) . . ?
C25 C26 C30 105.8(3) . . ?
C25 C26 C27 105.4(3) . . ?
C30 C26 C27 105.0(3) . . ?
C25 C26 H26 113.3 . . ?
C30 C26 H26 113.3 . . ?
C27 C26 H26 113.3 . . ?
C28 C27 C26 111.4(3) . . ?
C28 C27 H27 109.3 . . ?
C26 C27 H27 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
H27 C27 H27A 108.0 . . ?
C27 C28 C29 112.1(3) . . ?
C27 C28 H28 109.2 . . ?
C29 C28 H28 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
H28 C28 H28A 107.9 . . ?
C32 C29 C31 106.2(3) . . ?
C32 C29 C28 105.5(3) . . ?
C31 C29 C28 104.0(3) . . ?
C32 C29 H29 113.4 . . ?
C31 C29 H29 113.4 . . ?
C28 C29 H29 113.4 . . ?
C31 C30 C26 113.3(3) . . ?
C31 C30 H30 123.3 . . ?
C26 C30 H30 123.3 . . ?
C30 C31 C29 113.6(3) . . ?
C30 C31 H31 123.2 . . ?
C29 C31 H31 123.2 . . ?
C25 C32 C33 108.5(3) . . ?
C25 C32 C29 114.4(3) . . ?
C33 C32 C29 137.0(3) . . ?
C34 C33 N3 125.7(3) . . ?
C34 C33 C32 126.3(3) . . ?
N3 C33 C32 108.1(3) . . ?
C35 C34 C33 126.0(3) . . ?
C35 C34 H34 117.0 . . ?
C33 C34 H34 117.0 . . ?
C34 C35 N4 126.2(3) . . ?
C34 C35 C36 126.0(3) . . ?
N4 C35 C36 107.7(3) . . ?
C43 C36 C35 108.0(3) . . ?
C43 C36 C37 115.2(3) . . ?
C35 C36 C37 136.6(4) . . ?
C36 C37 C38 105.7(3) . . ?
C36 C37 C41 105.9(3) . . ?
C38 C37 C41 104.1(3) . . ?
C36 C37 H37 113.4 . . ?
C38 C37 H37 113.4 . . ?
C41 C37 H37 113.4 . . ?
C39 C38 C37 112.7(4) . . ?
C39 C38 H38 109.1 . . ?
C37 C38 H38 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
H38 C38 H38A 107.8 . . ?
C38 C39 C40 112.1(4) . . ?
C38 C39 H39 109.2 . . ?
C40 C39 H39 109.2 . . ?
C38 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
H39 C39 H39A 107.9 . . ?
C43 C40 C39 105.5(3) . . ?
C43 C40 C42 105.8(4) . . ?
C39 C40 C42 104.7(4) . . ?
C43 C40 H40 113.4 . . ?
C39 C40 H40 113.4 . . ?
C42 C40 H40 113.4 . . ?
C42 C41 C37 112.6(4) . . ?
C42 C41 H41 123.7 . . ?
C37 C41 H41 123.7 . . ?
C41 C42 C40 113.0(4) . . ?
C41 C42 H42 123.5 . . ?
C40 C42 H42 123.5 . . ?
C36 C43 C44 108.6(3) . . ?
C36 C43 C40 114.7(3) . . ?
C44 C43 C40 136.6(4) . . ?
C1 C44 N4 125.8(3) . . ?
C1 C44 C43 126.2(3) . . ?
N4 C44 C43 108.0(3) . . ?
C11 N1 C2 107.1(3) . . ?
C11 N1 Au1 126.4(2) . . ?
C2 N1 Au1 126.5(2) . . ?
C13 N2 C22 107.1(3) . . ?
C13 N2 Au1 126.2(2) . . ?
C22 N2 Au1 126.6(2) . . ?
C24 N3 C33 107.9(3) . . ?
C24 N3 Au1 126.1(2) . . ?
C33 N3 Au1 125.8(2) . . ?
C44 N4 C35 107.7(3) . . ?
C44 N4 Au1 126.3(2) . . ?
C35 N4 Au1 125.9(2) . . ?
N1 Au1 N4 89.94(11) . . ?
N1 Au1 N2 90.00(11) . . ?
N4 Au1 N2 179.61(11) . . ?
N1 Au1 N3 179.30(11) . . ?
N4 Au1 N3 90.22(11) . . ?
N2 Au1 N3 89.83(10) . . ?
N1 Au1 Au1 91.27(8) . 2_656 ?
N4 Au1 Au1 93.28(8) . 2_656 ?
N2 Au1 Au1 87.10(7) . 2_656 ?
N3 Au1 Au1 89.41(7) . 2_656 ?
C52 C45 C46 116.0(3) . . ?
C52 C45 B1 124.0(3) . . ?
C46 C45 B1 119.9(3) . . ?
C47 C46 C45 121.9(3) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C49 C47 C46 120.5(3) . . ?
C49 C47 C48 119.9(3) . . ?
C46 C47 C48 119.6(3) . . ?
F2 C48 F1 107.1(4) . . ?
F2 C48 F3 106.7(3) . . ?
F1 C48 F3 104.9(3) . . ?
F2 C48 C47 112.9(3) . . ?
F1 C48 C47 112.8(3) . . ?
F3 C48 C47 112.0(3) . . ?
C50 C49 C47 118.6(3) . . ?
C50 C49 H49 120.7 . . ?
C47 C49 H49 120.7 . . ?
C49 C50 C52 120.5(3) . . ?
C49 C50 C51 118.8(3) . . ?
C52 C50 C51 120.7(3) . . ?
F6 C51 F4 107.9(3) . . ?
F6 C51 F5 105.7(3) . . ?
F4 C51 F5 105.4(3) . . ?
F6 C51 C50 113.6(3) . . ?
F4 C51 C50 112.5(3) . . ?
F5 C51 C50 111.2(3) . . ?
C50 C52 C45 122.5(3) . . ?
C50 C52 H52 118.7 . . ?
C45 C52 H52 118.7 . . ?
C60 C53 C54 115.4(3) . . ?
C60 C53 B1 124.5(3) . . ?
C54 C53 B1 119.9(3) . . ?
C55 C54 C53 122.5(3) . . ?
C55 C54 H54 118.8 . . ?
C53 C54 H54 118.8 . . ?
C57 C55 C54 120.8(3) . . ?
C57 C55 C56 118.7(3) . . ?
C54 C55 C56 120.4(3) . . ?
F28 C56 F29 119(3) . . ?
F8 C56 F7 109(2) . . ?
F28 C56 F30 107(3) . . ?
F29 C56 F30 100(3) . . ?
F25 C56 F26 105.5(13) . . ?
F8 C56 F9 109(2) . . ?
F7 C56 F9 102(3) . . ?
F25 C56 F27 103.7(14) . . ?
F26 C56 F27 106.0(11) . . ?
F8 C56 C55 116(2) . . ?
F28 C56 C55 114(2) . . ?
F29 C56 C55 112.2(11) . . ?
F25 C56 C55 115.8(9) . . ?
F7 C56 C55 109.8(17) . . ?
F30 C56 C55 101.4(15) . . ?
F26 C56 C55 112.9(8) . . ?
F9 C56 C55 109.8(16) . . ?
F27 C56 C55 111.9(12) . . ?
C55 C57 C58 118.0(3) . . ?
C55 C57 H57 121.0 . . ?
C58 C57 H57 121.0 . . ?
C57 C58 C60 121.1(3) . . ?
C57 C58 C59 119.8(4) . . ?
C60 C58 C59 119.0(3) . . ?
F12 C59 F11 107.9(4) . . ?
F12 C59 F10 103.9(4) . . ?
F11 C59 F10 105.2(5) . . ?
F12 C59 C58 113.5(5) . . ?
F11 C59 C58 112.9(4) . . ?
F10 C59 C58 112.8(4) . . ?
C53 C60 C58 122.2(3) . . ?
C53 C60 H60 118.9 . . ?
C58 C60 H60 118.9 . . ?
C68 C61 C62 115.6(3) . . ?
C68 C61 B1 123.3(3) . . ?
C62 C61 B1 121.1(3) . . ?
C63 C62 C61 122.4(3) . . ?
C63 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C62 C63 C65 120.8(3) . . ?
C62 C63 C64 120.0(3) . . ?
C65 C63 C64 119.1(3) . . ?
F14 C64 F15 105.9(3) . . ?
F14 C64 F13 106.1(3) . . ?
F15 C64 F13 105.7(3) . . ?
F14 C64 C63 112.9(3) . . ?
F15 C64 C63 112.7(3) . . ?
F13 C64 C63 112.9(3) . . ?
C66 C65 C63 118.0(3) . . ?
C66 C65 H65 121.0 . . ?
C63 C65 H65 121.0 . . ?
C65 C66 C68 121.0(3) . . ?
C65 C66 C67 119.4(3) . . ?
C68 C66 C67 119.6(3) . . ?
F17 C67 F16 107.4(4) . . ?
F17 C67 F18 104.4(4) . . ?
F16 C67 F18 103.8(4) . . ?
F17 C67 C66 113.4(3) . . ?
F16 C67 C66 114.9(3) . . ?
F18 C67 C66 112.0(4) . . ?
C61 C68 C66 122.1(3) . . ?
C61 C68 H68 118.9 . . ?
C66 C68 H68 118.9 . . ?
C76 C69 C70 115.9(3) . . ?
C76 C69 B1 125.5(3) . . ?
C70 C69 B1 118.1(3) . . ?
C71 C70 C69 122.6(3) . . ?
C71 C70 H70 118.7 . . ?
C69 C70 H70 118.7 . . ?
C73 C71 C70 120.3(3) . . ?
C73 C71 C72 121.5(3) . . ?
C70 C71 C72 118.1(3) . . ?
F20 C72 F19 107.5(4) . . ?
F20 C72 F21 105.7(5) . . ?
F19 C72 F21 105.2(4) . . ?
F20 C72 C71 112.2(3) . . ?
F19 C72 C71 113.0(4) . . ?
F21 C72 C71 112.7(3) . . ?
C71 C73 C74 118.8(3) . . ?
C71 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C73 C74 C76 120.6(3) . . ?
C73 C74 C75 120.5(3) . . ?
C76 C74 C75 118.9(3) . . ?
F23 C75 F24 105.3(3) . . ?
F23 C75 F22 106.3(3) . . ?
F24 C75 F22 105.6(3) . . ?
F23 C75 C74 113.5(3) . . ?
F24 C75 C74 112.6(3) . . ?
F22 C75 C74 112.9(3) . . ?
C69 C76 C74 121.8(3) . . ?
C69 C76 H76 119.1 . . ?
C74 C76 H76 119.1 . . ?
C78 C77 H77 109.5 . . ?
C78 C77 H77A 109.5 . . ?
H77 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N5 C78 C77 178.9(9) . . ?
C53 B1 C69 107.3(3) . . ?
C53 B1 C45 111.6(3) . . ?
C69 B1 C45 112.2(3) . . ?
C53 B1 C61 110.7(3) . . ?
C69 B1 C61 107.1(3) . . ?
C45 B1 C61 107.9(3) . . ?
C82 C81 H84 109.5 . . ?
C82 C81 H85 109.5 . . ?
H84 C81 H85 109.5 . . ?
C82 C81 H86 109.5 . . ?
H84 C81 H86 109.5 . . ?
H85 C81 H86 109.5 . . ?
N7 C82 C81 141(2) . . ?
N6 C79 C80 149(2) . . ?
C79 C80 H81 109.5 . . ?
C79 C80 H82 109.5 . . ?
H81 C80 H82 109.5 . . ?
C79 C80 H83 109.5 . . ?
H81 C80 H83 109.5 . . ?
H82 C80 H83 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C44 C1 C2 N1 0.6(6) . . . . ?
C44 C1 C2 C3 -179.4(4) . . . . ?
C1 C2 C3 C10 -179.4(3) . . . . ?
N1 C2 C3 C10 0.6(4) . . . . ?
C1 C2 C3 C4 3.8(7) . . . . ?
N1 C2 C3 C4 -176.2(4) . . . . ?
C10 C3 C4 C8 52.8(4) . . . . ?
C2 C3 C4 C8 -130.6(5) . . . . ?
C10 C3 C4 C5 -57.9(4) . . . . ?
C2 C3 C4 C5 118.7(5) . . . . ?
C3 C4 C5 C6 56.6(4) . . . . ?
C8 C4 C5 C6 -55.2(4) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C5 C6 C7 C10 -55.0(4) . . . . ?
C5 C6 C7 C9 56.9(4) . . . . ?
C3 C4 C8 C9 -51.0(4) . . . . ?
C5 C4 C8 C9 59.3(4) . . . . ?
C4 C8 C9 C7 -1.2(5) . . . . ?
C10 C7 C9 C8 52.5(4) . . . . ?
C6 C7 C9 C8 -57.7(4) . . . . ?
C2 C3 C10 C11 -1.0(4) . . . . ?
C4 C3 C10 C11 176.6(3) . . . . ?
C2 C3 C10 C7 -179.0(3) . . . . ?
C4 C3 C10 C7 -1.4(5) . . . . ?
C9 C7 C10 C3 -51.2(4) . . . . ?
C6 C7 C10 C3 59.1(4) . . . . ?
C9 C7 C10 C11 131.7(4) . . . . ?
C6 C7 C10 C11 -118.0(4) . . . . ?
C3 C10 C11 C12 -177.7(3) . . . . ?
C7 C10 C11 C12 -0.4(6) . . . . ?
C3 C10 C11 N1 1.1(4) . . . . ?
C7 C10 C11 N1 178.4(4) . . . . ?
N1 C11 C12 C13 -0.6(5) . . . . ?
C10 C11 C12 C13 178.0(3) . . . . ?
C11 C12 C13 N2 2.8(5) . . . . ?
C11 C12 C13 C14 -177.1(3) . . . . ?
C12 C13 C14 C21 179.7(3) . . . . ?
N2 C13 C14 C21 -0.1(4) . . . . ?
C12 C13 C14 C15 5.6(6) . . . . ?
N2 C13 C14 C15 -174.2(4) . . . . ?
C21 C14 C15 C16 53.2(4) . . . . ?
C13 C14 C15 C16 -133.1(4) . . . . ?
C21 C14 C15 C19 -57.8(4) . . . . ?
C13 C14 C15 C19 116.0(4) . . . . ?
C14 C15 C16 C17 -52.5(4) . . . . ?
C19 C15 C16 C17 58.2(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C21 52.0(4) . . . . ?
C16 C17 C18 C20 -58.7(4) . . . . ?
C14 C15 C19 C20 55.8(4) . . . . ?
C16 C15 C19 C20 -56.2(4) . . . . ?
C15 C19 C20 C18 -0.6(4) . . . . ?
C21 C18 C20 C19 -55.0(4) . . . . ?
C17 C18 C20 C19 56.9(4) . . . . ?
C13 C14 C21 C22 0.1(4) . . . . ?
C15 C14 C21 C22 175.6(3) . . . . ?
C13 C14 C21 C18 -175.9(3) . . . . ?
C15 C14 C21 C18 -0.4(4) . . . . ?
C17 C18 C21 C14 -52.4(4) . . . . ?
C20 C18 C21 C14 57.9(4) . . . . ?
C17 C18 C21 C22 133.2(4) . . . . ?
C20 C18 C21 C22 -116.5(4) . . . . ?
C14 C21 C22 C23 -179.3(3) . . . . ?
C18 C21 C22 C23 -4.6(6) . . . . ?
C14 C21 C22 N2 0.0(4) . . . . ?
C18 C21 C22 N2 174.6(4) . . . . ?
N2 C22 C23 C24 -2.8(5) . . . . ?
C21 C22 C23 C24 176.3(3) . . . . ?
C22 C23 C24 N3 2.1(6) . . . . ?
C22 C23 C24 C25 -175.6(3) . . . . ?
C23 C24 C25 C32 177.8(3) . . . . ?
N3 C24 C25 C32 -0.2(4) . . . . ?
C23 C24 C25 C26 2.1(6) . . . . ?
N3 C24 C25 C26 -176.0(4) . . . . ?
C32 C25 C26 C30 -54.5(4) . . . . ?
C24 C25 C26 C30 121.1(4) . . . . ?
C32 C25 C26 C27 56.5(4) . . . . ?
C24 C25 C26 C27 -128.0(4) . . . . ?
C25 C26 C27 C28 -55.0(4) . . . . ?
C30 C26 C27 C28 56.5(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C28 C29 C32 54.3(4) . . . . ?
C27 C28 C29 C31 -57.3(4) . . . . ?
C25 C26 C30 C31 53.8(4) . . . . ?
C27 C26 C30 C31 -57.3(4) . . . . ?
C26 C30 C31 C29 -1.0(5) . . . . ?
C32 C29 C31 C30 -52.4(5) . . . . ?
C28 C29 C31 C30 58.7(4) . . . . ?
C24 C25 C32 C33 0.4(4) . . . . ?
C26 C25 C32 C33 177.2(3) . . . . ?
C24 C25 C32 C29 -176.5(3) . . . . ?
C26 C25 C32 C29 0.4(4) . . . . ?
C31 C29 C32 C25 53.4(4) . . . . ?
C28 C29 C32 C25 -56.6(4) . . . . ?
C31 C29 C32 C33 -122.2(5) . . . . ?
C28 C29 C32 C33 127.8(4) . . . . ?
C25 C32 C33 C34 -179.7(3) . . . . ?
C29 C32 C33 C34 -3.9(7) . . . . ?
C25 C32 C33 N3 -0.4(4) . . . . ?
C29 C32 C33 N3 175.4(4) . . . . ?
N3 C33 C34 C35 -1.5(6) . . . . ?
C32 C33 C34 C35 177.6(3) . . . . ?
C33 C34 C35 N4 0.1(6) . . . . ?
C33 C34 C35 C36 -178.0(3) . . . . ?
C34 C35 C36 C43 178.1(4) . . . . ?
N4 C35 C36 C43 -0.3(4) . . . . ?
C34 C35 C36 C37 2.4(7) . . . . ?
N4 C35 C36 C37 -176.0(4) . . . . ?
C43 C36 C37 C38 -55.1(4) . . . . ?
C35 C36 C37 C38 120.3(5) . . . . ?
C43 C36 C37 C41 55.0(5) . . . . ?
C35 C36 C37 C41 -129.6(5) . . . . ?
C36 C37 C38 C39 53.1(5) . . . . ?
C41 C37 C38 C39 -58.2(5) . . . . ?
C37 C38 C39 C40 1.0(5) . . . . ?
C38 C39 C40 C43 -54.8(5) . . . . ?
C38 C39 C40 C42 56.6(5) . . . . ?
C36 C37 C41 C42 -53.4(5) . . . . ?
C38 C37 C41 C42 57.9(4) . . . . ?
C37 C41 C42 C40 -0.2(5) . . . . ?
C43 C40 C42 C41 53.7(5) . . . . ?
C39 C40 C42 C41 -57.5(4) . . . . ?
C35 C36 C43 C44 0.2(4) . . . . ?
C37 C36 C43 C44 176.9(3) . . . . ?
C35 C36 C43 C40 -176.8(3) . . . . ?
C37 C36 C43 C40 -0.1(5) . . . . ?
C39 C40 C43 C36 55.9(5) . . . . ?
C42 C40 C43 C36 -54.7(5) . . . . ?
C39 C40 C43 C44 -120.0(5) . . . . ?
C42 C40 C43 C44 129.4(5) . . . . ?
C2 C1 C44 N4 -0.2(6) . . . . ?
C2 C1 C44 C43 177.9(4) . . . . ?
C36 C43 C44 C1 -178.4(4) . . . . ?
C40 C43 C44 C1 -2.3(7) . . . . ?
C36 C43 C44 N4 0.0(4) . . . . ?
C40 C43 C44 N4 176.1(4) . . . . ?
C12 C11 N1 C2 178.1(3) . . . . ?
C10 C11 N1 C2 -0.7(3) . . . . ?
C12 C11 N1 Au1 -0.6(5) . . . . ?
C10 C11 N1 Au1 -179.4(2) . . . . ?
C1 C2 N1 C11 -179.9(3) . . . . ?
C3 C2 N1 C11 0.1(4) . . . . ?
C1 C2 N1 Au1 -1.2(5) . . . . ?
C3 C2 N1 Au1 178.8(2) . . . . ?
C12 C13 N2 C22 -179.8(3) . . . . ?
C14 C13 N2 C22 0.1(4) . . . . ?
C12 C13 N2 Au1 -3.4(5) . . . . ?
C14 C13 N2 Au1 176.4(2) . . . . ?
C23 C22 N2 C13 179.2(3) . . . . ?
C21 C22 N2 C13 0.0(3) . . . . ?
C23 C22 N2 Au1 2.9(5) . . . . ?
C21 C22 N2 Au1 -176.3(2) . . . . ?
C23 C24 N3 C33 -178.1(3) . . . . ?
C25 C24 N3 C33 -0.1(3) . . . . ?
C23 C24 N3 Au1 -1.5(5) . . . . ?
C25 C24 N3 Au1 176.5(2) . . . . ?
C34 C33 N3 C24 179.6(3) . . . . ?
C32 C33 N3 C24 0.3(3) . . . . ?
C34 C33 N3 Au1 3.0(5) . . . . ?
C32 C33 N3 Au1 -176.3(2) . . . . ?
C1 C44 N4 C35 178.2(4) . . . . ?
C43 C44 N4 C35 -0.2(4) . . . . ?
C1 C44 N4 Au1 0.6(5) . . . . ?
C43 C44 N4 Au1 -177.8(2) . . . . ?
C34 C35 N4 C44 -178.0(3) . . . . ?
C36 C35 N4 C44 0.3(4) . . . . ?
C34 C35 N4 Au1 -0.4(5) . . . . ?
C36 C35 N4 Au1 177.9(2) . . . . ?
C52 C45 C46 C47 -0.1(5) . . . . ?
B1 C45 C46 C47 -178.7(3) . . . . ?
C45 C46 C47 C49 -1.0(5) . . . . ?
C45 C46 C47 C48 179.1(3) . . . . ?
C49 C47 C48 F2 -88.9(4) . . . . ?
C46 C47 C48 F2 90.9(4) . . . . ?
C49 C47 C48 F1 149.5(3) . . . . ?
C46 C47 C48 F1 -30.6(5) . . . . ?
C49 C47 C48 F3 31.5(5) . . . . ?
C46 C47 C48 F3 -148.7(3) . . . . ?
C46 C47 C49 C50 1.1(5) . . . . ?
C48 C47 C49 C50 -179.1(3) . . . . ?
C47 C49 C50 C52 -0.1(5) . . . . ?
C47 C49 C50 C51 177.6(3) . . . . ?
C49 C50 C51 F6 166.3(3) . . . . ?
C52 C50 C51 F6 -16.0(5) . . . . ?
C49 C50 C51 F4 43.4(5) . . . . ?
C52 C50 C51 F4 -138.9(4) . . . . ?
C49 C50 C51 F5 -74.6(4) . . . . ?
C52 C50 C51 F5 103.1(4) . . . . ?
C49 C50 C52 C45 -1.0(5) . . . . ?
C51 C50 C52 C45 -178.7(3) . . . . ?
C46 C45 C52 C50 1.1(5) . . . . ?
B1 C45 C52 C50 179.6(3) . . . . ?
C60 C53 C54 C55 0.6(5) . . . . ?
B1 C53 C54 C55 176.4(3) . . . . ?
C53 C54 C55 C57 -1.6(5) . . . . ?
C53 C54 C55 C56 -179.8(3) . . . . ?
C57 C55 C56 F8 24(3) . . . . ?
C54 C55 C56 F8 -158(3) . . . . ?
C57 C55 C56 F28 -158(7) . . . . ?
C54 C55 C56 F28 20(7) . . . . ?
C57 C55 C56 F29 -19(4) . . . . ?
C54 C55 C56 F29 159(4) . . . . ?
C57 C55 C56 F25 165.2(15) . . . . ?
C54 C55 C56 F25 -16.6(15) . . . . ?
C57 C55 C56 F7 148(3) . . . . ?
C54 C55 C56 F7 -33(3) . . . . ?
C57 C55 C56 F30 87(6) . . . . ?
C54 C55 C56 F30 -95(6) . . . . ?
C57 C55 C56 F26 -73.0(18) . . . . ?
C54 C55 C56 F26 105.3(17) . . . . ?
C57 C55 C56 F9 -101(2) . . . . ?
C54 C55 C56 F9 78(2) . . . . ?
C57 C55 C56 F27 46.6(15) . . . . ?
C54 C55 C56 F27 -135.2(14) . . . . ?
C54 C55 C57 C58 1.1(5) . . . . ?
C56 C55 C57 C58 179.4(3) . . . . ?
C55 C57 C58 C60 0.2(6) . . . . ?
C55 C57 C58 C59 -178.9(4) . . . . ?
C57 C58 C59 F12 101.1(5) . . . . ?
C60 C58 C59 F12 -77.9(6) . . . . ?
C57 C58 C59 F11 -22.0(7) . . . . ?
C60 C58 C59 F11 158.9(4) . . . . ?
C57 C58 C59 F10 -141.1(4) . . . . ?
C60 C58 C59 F10 39.8(6) . . . . ?
C54 C53 C60 C58 0.7(5) . . . . ?
B1 C53 C60 C58 -174.9(3) . . . . ?
C57 C58 C60 C53 -1.1(6) . . . . ?
C59 C58 C60 C53 177.9(4) . . . . ?
C68 C61 C62 C63 -1.7(5) . . . . ?
B1 C61 C62 C63 177.5(3) . . . . ?
C61 C62 C63 C65 0.4(5) . . . . ?
C61 C62 C63 C64 178.6(3) . . . . ?
C62 C63 C64 F14 31.4(5) . . . . ?
C65 C63 C64 F14 -150.3(3) . . . . ?
C62 C63 C64 F15 151.3(3) . . . . ?
C65 C63 C64 F15 -30.4(5) . . . . ?
C62 C63 C64 F13 -89.0(4) . . . . ?
C65 C63 C64 F13 89.3(4) . . . . ?
C62 C63 C65 C66 0.7(5) . . . . ?
C64 C63 C65 C66 -177.6(3) . . . . ?
C63 C65 C66 C68 -0.3(5) . . . . ?
C63 C65 C66 C67 178.4(3) . . . . ?
C65 C66 C67 F17 -68.7(5) . . . . ?
C68 C66 C67 F17 110.0(4) . . . . ?
C65 C66 C67 F16 167.3(4) . . . . ?
C68 C66 C67 F16 -14.0(5) . . . . ?
C65 C66 C67 F18 49.2(5) . . . . ?
C68 C66 C67 F18 -132.1(4) . . . . ?
C62 C61 C68 C66 2.1(5) . . . . ?
B1 C61 C68 C66 -177.1(3) . . . . ?
C65 C66 C68 C61 -1.2(5) . . . . ?
C67 C66 C68 C61 -179.9(3) . . . . ?
C76 C69 C70 C71 2.0(5) . . . . ?
B1 C69 C70 C71 -170.4(3) . . . . ?
C69 C70 C71 C73 -2.0(5) . . . . ?
C69 C70 C71 C72 175.2(3) . . . . ?
C73 C71 C72 F20 104.1(5) . . . . ?
C70 C71 C72 F20 -73.0(5) . . . . ?
C73 C71 C72 F19 -17.6(6) . . . . ?
C70 C71 C72 F19 165.2(4) . . . . ?
C73 C71 C72 F21 -136.7(4) . . . . ?
C70 C71 C72 F21 46.2(5) . . . . ?
C70 C71 C73 C74 0.5(5) . . . . ?
C72 C71 C73 C74 -176.6(3) . . . . ?
C71 C73 C74 C76 0.9(5) . . . . ?
C71 C73 C74 C75 179.6(3) . . . . ?
C73 C74 C75 F23 -123.7(3) . . . . ?
C76 C74 C75 F23 55.1(4) . . . . ?
C73 C74 C75 F24 116.7(3) . . . . ?
C76 C74 C75 F24 -64.5(4) . . . . ?
C73 C74 C75 F22 -2.7(4) . . . . ?
C76 C74 C75 F22 176.1(3) . . . . ?
C70 C69 C76 C74 -0.7(5) . . . . ?
B1 C69 C76 C74 171.1(3) . . . . ?
C73 C74 C76 C69 -0.7(5) . . . . ?
C75 C74 C76 C69 -179.5(3) . . . . ?
C60 C53 B1 C69 122.1(3) . . . . ?
C54 C53 B1 C69 -53.3(4) . . . . ?
C60 C53 B1 C45 -114.6(3) . . . . ?
C54 C53 B1 C45 70.0(4) . . . . ?
C60 C53 B1 C61 5.6(4) . . . . ?
C54 C53 B1 C61 -169.8(3) . . . . ?
C76 C69 B1 C53 150.4(3) . . . . ?
C70 C69 B1 C53 -37.9(4) . . . . ?
C76 C69 B1 C45 27.5(4) . . . . ?
C70 C69 B1 C45 -160.9(3) . . . . ?
C76 C69 B1 C61 -90.7(4) . . . . ?
C70 C69 B1 C61 80.9(3) . . . . ?
C52 C45 B1 C53 -16.7(4) . . . . ?
C46 C45 B1 C53 161.8(3) . . . . ?
C52 C45 B1 C69 103.8(3) . . . . ?
C46 C45 B1 C69 -77.8(4) . . . . ?
C52 C45 B1 C61 -138.5(3) . . . . ?
C46 C45 B1 C61 40.0(4) . . . . ?
C68 C61 B1 C53 106.5(3) . . . . ?
C62 C61 B1 C53 -72.6(4) . . . . ?
C68 C61 B1 C69 -10.1(4) . . . . ?
C62 C61 B1 C69 170.8(3) . . . . ?
C68 C61 B1 C45 -131.1(3) . . . . ?
C62 C61 B1 C45 49.8(4) . . . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_rn-43-1_a
_database_code_depnum_ccdc_archive 'CCDC 2387043'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2024-09-26 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H20 Au N4, C32 H12 B F24, 1.33(C2 H3 Cl3)'
_chemical_formula_sum            'C70.67 H36 Au B Cl4 F24 N4'
_chemical_formula_weight         1746.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.4730 3.6328 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B -0.0001 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0038 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0555 0.0531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   25.853(3)
_cell_length_b                   37.935(4)
_cell_length_c                   20.488(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.017(6)
_cell_angle_gamma                90
_cell_volume                     20094(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    286290
_cell_measurement_theta_min      0.555
_cell_measurement_theta_max      15.578

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             10272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
PROCESS-AUTO (1998). Automatic Data Acquisition and Processing Package
for 2D image data. Rigaku Corporation, Tokyo, Japan.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.4136
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'BL02B1 beamline SPring-8'
_diffrn_measurement_device_type  'Pilatus3 CdTe 1M'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            286290
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_av_R_equivalents  0.1377
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.555
_diffrn_reflns_theta_max         15.578
_diffrn_reflns_theta_full        14.369
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22604
_reflns_number_gt                18984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+156.4179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22604
_refine_ls_number_parameters     1403
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3369(2) 0.53897(17) 0.1804(3) 0.0321(12) Uani 1 1 d . . . . .
H1 H 0.3092 0.5553 0.1833 0.039 Uiso 1 1 calc R U . . .
C2 C 0.3238(2) 0.50339(17) 0.1792(3) 0.0299(12) Uani 1 1 d . . . . .
C3 C 0.2711(2) 0.48993(17) 0.1823(3) 0.0336(13) Uani 1 1 d . . . . .
C4 C 0.2228(2) 0.50697(19) 0.1872(3) 0.0398(15) Uani 1 1 d . . . . .
H4 H 0.2201 0.5319 0.1899 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1789(3) 0.4853(2) 0.1880(4) 0.0488(18) Uani 1 1 d . . . . .
H5 H 0.1457 0.4959 0.1916 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1827(3) 0.4481(2) 0.1837(4) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.1519 0.4345 0.1835 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2302(3) 0.4309(2) 0.1798(3) 0.0448(16) Uani 1 1 d . . . . .
H7 H 0.2327 0.4060 0.1776 0.054 Uiso 1 1 calc R U . . .
C8 C 0.2747(2) 0.45310(19) 0.1792(3) 0.0384(14) Uani 1 1 d . . . . .
C9 C 0.3298(2) 0.44411(17) 0.1758(3) 0.0320(12) Uani 1 1 d . . . . .
C10 C 0.3498(2) 0.41010(17) 0.1740(3) 0.0365(14) Uani 1 1 d . . . . .
H10 H 0.3257 0.3912 0.1744 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4018(2) 0.40139(15) 0.1718(3) 0.0315(12) Uani 1 1 d . . . . .
C12 C 0.4227(3) 0.36549(17) 0.1713(3) 0.0368(14) Uani 1 1 d . . . . .
C13 C 0.3984(3) 0.33219(18) 0.1726(3) 0.0454(16) Uani 1 1 d . . . . .
H13 H 0.3618 0.3302 0.1745 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4298(3) 0.30237(19) 0.1710(3) 0.0486(18) Uani 1 1 d . . . . .
H14 H 0.4142 0.2797 0.1723 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4840(3) 0.30489(18) 0.1676(3) 0.0465(17) Uani 1 1 d . . . . .
H15 H 0.5042 0.2840 0.1660 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5086(3) 0.33778(16) 0.1666(3) 0.0383(14) Uani 1 1 d . . . . .
H16 H 0.5452 0.3396 0.1646 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4770(2) 0.36785(16) 0.1685(3) 0.0333(13) Uani 1 1 d . . . . .
C18 C 0.4895(2) 0.40536(15) 0.1671(3) 0.0298(12) Uani 1 1 d . . . . .
C19 C 0.5386(2) 0.41905(15) 0.1643(3) 0.0287(12) Uani 1 1 d . . . . .
H19 H 0.5662 0.4026 0.1630 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5522(2) 0.45502(15) 0.1633(2) 0.0254(11) Uani 1 1 d . . . . .
C21 C 0.6043(2) 0.46867(14) 0.1604(2) 0.0235(11) Uani 1 1 d . . . . .
C22 C 0.6530(2) 0.45150(17) 0.1590(3) 0.0328(13) Uani 1 1 d . . . . .
H22 H 0.6555 0.4265 0.1597 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6972(2) 0.47262(17) 0.1567(3) 0.0328(13) Uani 1 1 d . . . . .
H23 H 0.7303 0.4618 0.1564 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6935(2) 0.50983(17) 0.1548(3) 0.0320(13) Uani 1 1 d . . . . .
H24 H 0.7242 0.5235 0.1527 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6450(2) 0.52697(15) 0.1560(3) 0.0290(12) Uani 1 1 d . . . . .
H25 H 0.6426 0.5519 0.1549 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6007(2) 0.50581(14) 0.1587(2) 0.0214(10) Uani 1 1 d . . . . .
C27 C 0.5455(2) 0.51434(14) 0.1622(2) 0.0224(10) Uani 1 1 d . . . . .
C28 C 0.5254(2) 0.54833(14) 0.1641(2) 0.0239(11) Uani 1 1 d . . . . .
H28 H 0.5494 0.5672 0.1616 0.029 Uiso 1 1 calc R U . . .
C29 C 0.4734(2) 0.55712(14) 0.1693(2) 0.0249(11) Uani 1 1 d . . . . .
C30 C 0.4535(2) 0.59302(14) 0.1733(3) 0.0267(11) Uani 1 1 d . . . . .
C31 C 0.4784(2) 0.62614(15) 0.1729(3) 0.0306(12) Uani 1 1 d . . . . .
H31 H 0.5149 0.6281 0.1683 0.037 Uiso 1 1 calc R U . . .
C32 C 0.4468(3) 0.65633(17) 0.1797(3) 0.0373(14) Uani 1 1 d . . . . .
H32 H 0.4624 0.6790 0.1805 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3925(3) 0.65359(17) 0.1855(3) 0.0390(14) Uani 1 1 d . . . . .
H33 H 0.3724 0.6744 0.1895 0.047 Uiso 1 1 calc R U . . .
C34 C 0.3677(3) 0.62072(17) 0.1853(3) 0.0370(14) Uani 1 1 d . . . . .
H34 H 0.3312 0.6189 0.1891 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3992(2) 0.59018(15) 0.1792(3) 0.0285(12) Uani 1 1 d . . . . .
C36 C 0.3862(2) 0.55278(15) 0.1779(3) 0.0266(11) Uani 1 1 d . . . . .
N1 N 0.35820(19) 0.47535(13) 0.1751(2) 0.0307(10) Uani 1 1 d . . . . .
N2 N 0.44352(19) 0.42558(14) 0.1694(2) 0.0307(11) Uani 1 1 d . . . . .
N3 N 0.51702(17) 0.48298(12) 0.1648(2) 0.0237(9) Uani 1 1 d . . . . .
N4 N 0.43238(18) 0.53379(12) 0.1719(2) 0.0248(9) Uani 1 1 d . . . . .
Au1 Au 0.43766(2) 0.47918(2) 0.17039(2) 0.02277(6) Uani 1 1 d . . . . .
C37 C 0.3936(3) 0.46313(17) 0.0068(3) 0.0337(13) Uani 1 1 d . . . . .
C38 C 0.4151(3) 0.42983(16) 0.0048(3) 0.0343(13) Uani 1 1 d . . . . .
H38 H 0.3917 0.4106 0.0061 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4668(3) 0.42161(16) 0.0013(3) 0.0336(13) Uani 1 1 d . . . . .
C40 C 0.4882(3) 0.38595(17) -0.0010(3) 0.0354(14) Uani 1 1 d . . . . .
C41 C 0.4644(3) 0.35251(17) -0.0001(3) 0.0432(16) Uani 1 1 d . . . . .
H41 H 0.4279 0.3501 0.0026 0.052 Uiso 1 1 calc R U . . .
C42 C 0.4971(3) 0.32283(18) -0.0034(3) 0.0493(18) Uani 1 1 d . . . . .
H42 H 0.4823 0.2999 -0.0037 0.059 Uiso 1 1 calc R U . . .
C43 C 0.5507(3) 0.32658(19) -0.0062(3) 0.0512(19) Uani 1 1 d . . . . .
H43 H 0.5715 0.3059 -0.0077 0.061 Uiso 1 1 calc R U . . .
C44 C 0.5753(3) 0.35959(17) -0.0069(3) 0.0439(16) Uani 1 1 d . . . . .
H44 H 0.6118 0.3617 -0.0092 0.053 Uiso 1 1 calc R U . . .
C45 C 0.5426(3) 0.38960(17) -0.0039(3) 0.0381(14) Uani 1 1 d . . . . .
C46 C 0.5542(3) 0.42724(16) -0.0044(3) 0.0346(14) Uani 1 1 d . . . . .
C47 C 0.6035(3) 0.44171(17) -0.0084(3) 0.0365(14) Uani 1 1 d . . . . .
H47 H 0.6317 0.4257 -0.0109 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6152(2) 0.47764(16) -0.0092(3) 0.0322(12) Uani 1 1 d . . . . .
C49 C 0.6673(3) 0.49183(18) -0.0119(3) 0.0386(15) Uani 1 1 d . . . . .
C50 C 0.7160(3) 0.47567(19) -0.0146(3) 0.0426(15) Uani 1 1 d . . . . .
H50 H 0.7194 0.4507 -0.0155 0.051 Uiso 1 1 calc R U . . .
C51 C 0.7595(3) 0.4978(2) -0.0159(3) 0.0478(17) Uani 1 1 d . . . . .
H51 H 0.7930 0.4875 -0.0186 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7546(3) 0.5352(2) -0.0133(3) 0.0473(17) Uani 1 1 d . . . . .
H52 H 0.7848 0.5494 -0.0137 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7061(3) 0.55113(19) -0.0102(3) 0.0420(15) Uani 1 1 d . . . . .
H53 H 0.7027 0.5760 -0.0083 0.050 Uiso 1 1 calc R U . . .
C54 C 0.6620(3) 0.52888(17) -0.0101(3) 0.0359(14) Uani 1 1 d . . . . .
N5 N 0.5076(2) 0.44537(12) -0.0006(2) 0.0318(11) Uani 1 1 d . . . . .
N6 N 0.5789(2) 0.50485(13) -0.0065(2) 0.0332(11) Uani 1 1 d . . . . .
Au2 Au 0.5000 0.5000 0.0000 0.02740(8) Uani 1 2 d S . P . .
B1 B 0.7458(3) 0.23551(16) 0.2576(3) 0.0275(13) Uani 1 1 d . . . . .
C55 C 0.7086(2) 0.20787(14) 0.2175(3) 0.0277(11) Uani 1 1 d . . . . .
C56 C 0.6551(2) 0.21365(16) 0.2094(3) 0.0370(14) Uani 1 1 d . . . . .
H56 H 0.6397 0.2325 0.2328 0.044 Uiso 1 1 calc R U . . .
C57 C 0.6234(3) 0.19346(18) 0.1692(4) 0.0445(16) Uani 1 1 d . . . . .
C58 C 0.5670(3) 0.2021(3) 0.1633(5) 0.066(2) Uani 1 1 d . . . . .
C59 C 0.6449(3) 0.16572(17) 0.1318(3) 0.0399(15) Uani 1 1 d . . . . .
H59 H 0.6239 0.1517 0.1041 0.048 Uiso 1 1 calc R U . . .
C60 C 0.6979(2) 0.15968(15) 0.1370(3) 0.0308(12) Uani 1 1 d . . . . .
C61 C 0.7290(2) 0.17957(15) 0.1788(3) 0.0302(12) Uani 1 1 d . . . . .
H61 H 0.7649 0.1742 0.1817 0.036 Uiso 1 1 calc R U . . .
F1 F 0.5478(2) 0.2176(2) 0.2157(4) 0.122(3) Uani 1 1 d . . . . .
F2 F 0.5580(2) 0.22747(15) 0.1162(4) 0.095(2) Uani 1 1 d . . . . .
F3 F 0.5376(2) 0.17450(15) 0.1492(4) 0.101(2) Uani 1 1 d . . . . .
C62 C 0.7233(3) 0.13069(17) 0.0974(3) 0.0393(14) Uani 1 1 d . . . . .
F4 F 0.76775(18) 0.14157(12) 0.0685(2) 0.0575(12) Uani 1 1 d . . . . .
F5 F 0.69298(19) 0.11754(12) 0.0503(2) 0.0627(13) Uani 1 1 d . . . . .
F6 F 0.73775(16) 0.10266(10) 0.1352(2) 0.0469(9) Uani 1 1 d . . . . .
C63 C 0.7994(2) 0.21701(14) 0.2854(3) 0.0256(11) Uani 1 1 d . . . . .
C64 C 0.7986(2) 0.18279(14) 0.3123(3) 0.0289(11) Uani 1 1 d . . . . .
H64 H 0.7681 0.1690 0.3091 0.035 Uiso 1 1 calc R U . . .
C65 C 0.8423(2) 0.16861(15) 0.3439(3) 0.0326(13) Uani 1 1 d . . . . .
C66 C 0.8409(3) 0.13172(18) 0.3718(4) 0.0467(18) Uani 1 1 d . . . . .
C67 C 0.8881(2) 0.18809(16) 0.3512(3) 0.0355(13) Uani 1 1 d . . . . .
H67 H 0.9171 0.1786 0.3735 0.043 Uiso 1 1 calc R U . . .
C68 C 0.8894(2) 0.22225(16) 0.3243(3) 0.0346(13) Uani 1 1 d . . . . .
C69 C 0.9367(3) 0.24493(18) 0.3319(4) 0.0434(16) Uani 1 1 d . . . . .
C70 C 0.8457(2) 0.23596(14) 0.2918(3) 0.0298(12) Uani 1 1 d . . . . .
H70 H 0.8477 0.2589 0.2734 0.036 Uiso 1 1 calc R U . . .
F7 F 0.80404(19) 0.11140(11) 0.3453(3) 0.090(2) Uani 1 1 d . . . . .
F8 F 0.88646(14) 0.11449(9) 0.3631(2) 0.0450(9) Uani 1 1 d . . . . .
F9 F 0.8338(2) 0.13153(14) 0.4370(3) 0.0809(18) Uani 1 1 d . . . . .
F10 F 0.9768(2) 0.22806(13) 0.3576(4) 0.111(3) Uani 1 1 d . . . . .
F11 F 0.92799(19) 0.27271(12) 0.3710(3) 0.0664(13) Uani 1 1 d . . . . .
F12 F 0.95084(19) 0.25994(16) 0.2754(3) 0.0760(15) Uani 1 1 d . . . . .
C71 C 0.7191(2) 0.25174(15) 0.3247(3) 0.0322(13) Uani 1 1 d . . . . .
C72 C 0.7384(3) 0.28282(16) 0.3533(3) 0.0361(14) Uani 1 1 d . . . . .
H72 H 0.7637 0.2960 0.3301 0.043 Uiso 1 1 calc R U . . .
C73 C 0.7221(3) 0.29516(17) 0.4147(3) 0.0466(17) Uani 1 1 d . . . . .
C74 C 0.7425(4) 0.3291(2) 0.4431(4) 0.065(2) Uani 1 1 d . . . . .
C75 C 0.6837(3) 0.27662(19) 0.4487(4) 0.055(2) Uani 1 1 d . . . . .
H75 H 0.6717 0.2848 0.4898 0.066 Uiso 1 1 calc R U . . .
C76 C 0.6635(3) 0.24596(19) 0.4213(4) 0.0506(19) Uani 1 1 d . . . . .
C77 C 0.6232(4) 0.2267(2) 0.4602(4) 0.082(4) Uani 1 1 d D . . . .
C78 C 0.6818(3) 0.23346(17) 0.3609(3) 0.0404(15) Uani 1 1 d . . . . .
H78 H 0.6685 0.2119 0.3442 0.048 Uiso 1 1 calc R U . . .
F13 F 0.7875(3) 0.33889(17) 0.4179(3) 0.109(2) Uani 1 1 d . . . . .
F14 F 0.7086(3) 0.35622(13) 0.4334(3) 0.107(3) Uani 1 1 d . . . . .
F15 F 0.7486(2) 0.32713(13) 0.5083(2) 0.0701(14) Uani 1 1 d . . . . .
F16 F 0.5917(4) 0.2498(2) 0.4909(5) 0.050(3) Uiso 0.505(15) 1 d . . P A 1
F17 F 0.6330(6) 0.2021(4) 0.4924(8) 0.094(5) Uiso 0.505(15) 1 d . . P A 1
F18 F 0.5885(5) 0.2081(4) 0.4140(7) 0.091(5) Uiso 0.505(15) 1 d . . P A 1
C79 C 0.7574(2) 0.26605(14) 0.2012(3) 0.0269(11) Uani 1 1 d . . . . .
C80 C 0.7919(3) 0.25888(16) 0.1496(3) 0.0376(14) Uani 1 1 d . . . . .
H109 H 0.8122 0.2380 0.1514 0.045 Uiso 1 1 calc R U . . .
C81 C 0.7974(3) 0.28132(19) 0.0958(3) 0.0450(16) Uani 1 1 d . . . . .
C82 C 0.8332(3) 0.2713(2) 0.0399(4) 0.078(3) Uani 1 1 d D . . . .
C83 C 0.7686(3) 0.31264(18) 0.0918(3) 0.0414(15) Uani 1 1 d . . . . .
H83 H 0.7725 0.3282 0.0558 0.050 Uiso 1 1 calc R U . . .
C84 C 0.7341(2) 0.32035(15) 0.1421(3) 0.0315(12) Uani 1 1 d . . . . .
C85 C 0.7030(3) 0.35364(16) 0.1414(3) 0.0387(14) Uani 1 1 d . . . . .
C86 C 0.7285(2) 0.29739(14) 0.1952(3) 0.0273(11) Uani 1 1 d . . . . .
H86 H 0.7044 0.3032 0.2285 0.033 Uiso 1 1 calc R U . . .
F19 F 0.8714(5) 0.2500(4) 0.0517(7) 0.065(4) Uiso 0.450(14) 1 d D . P B 5
F20 F 0.8157(5) 0.2394(3) 0.0138(7) 0.087(5) Uiso 0.450(14) 1 d D . P B 5
F21 F 0.8309(7) 0.2870(5) -0.0134(8) 0.099(6) Uiso 0.450(14) 1 d . . P B 5
F22 F 0.65267(17) 0.34886(12) 0.1551(3) 0.0731(16) Uani 1 1 d . . . . .
F23 F 0.71979(19) 0.37712(11) 0.1870(2) 0.0600(12) Uani 1 1 d . . . . .
F24 F 0.70457(18) 0.37132(11) 0.0844(2) 0.0561(11) Uani 1 1 d . . . . .
B2 B 1.0000 0.4576(2) 0.2500 0.0245(16) Uani 1 2 d S T P . .
C87 C 0.9752(2) 0.48138(14) 0.3103(3) 0.0257(11) Uani 1 1 d . . . . .
C88 C 0.9569(2) 0.51643(15) 0.3036(3) 0.0312(12) Uani 1 1 d . . . . .
H88 H 0.9585 0.5274 0.2620 0.037 Uiso 1 1 calc R U . . .
C89 C 0.9365(2) 0.53547(16) 0.3568(3) 0.0351(13) Uani 1 1 d . . . . .
C90 C 0.9201(3) 0.57346(19) 0.3480(4) 0.0511(19) Uani 1 1 d . . . . .
C91 C 0.9301(2) 0.51987(17) 0.4180(3) 0.0372(14) Uani 1 1 d . . . . .
H91 H 0.9163 0.5328 0.4537 0.045 Uiso 1 1 calc R U . . .
C92 C 0.9448(2) 0.48454(17) 0.4249(3) 0.0345(13) Uani 1 1 d . . . . .
C93 C 0.9358(3) 0.4660(2) 0.4884(3) 0.0456(16) Uani 1 1 d . . . . .
C94 C 0.9677(2) 0.46596(15) 0.3723(3) 0.0286(11) Uani 1 1 d . . . . .
H94 H 0.9784 0.4423 0.3790 0.034 Uiso 1 1 calc R U . . .
F25 F 0.8696(2) 0.57608(14) 0.3329(4) 0.0917(19) Uani 1 1 d . . . . .
F26 F 0.9447(2) 0.59011(11) 0.2997(3) 0.0763(16) Uani 1 1 d . . . . .
F27 F 0.9277(3) 0.59294(14) 0.4020(3) 0.103(2) Uani 1 1 d . . . . .
F28 F 0.9329(2) 0.48821(14) 0.5404(2) 0.0726(15) Uani 1 1 d . . . . .
F29 F 0.97315(19) 0.44307(13) 0.5054(2) 0.0610(12) Uani 1 1 d . . . . .
F30 F 0.8921(2) 0.44668(19) 0.4879(3) 0.091(2) Uani 1 1 d . . . . .
C95 C 0.9509(2) 0.43369(14) 0.2230(3) 0.0243(10) Uani 1 1 d . . . . .
C96 C 0.9173(2) 0.44624(13) 0.1737(3) 0.0236(10) Uani 1 1 d . . . . .
H96 H 0.9248 0.4682 0.1535 0.028 Uiso 1 1 calc R U . . .
C97 C 0.8735(2) 0.42747(14) 0.1537(3) 0.0260(11) Uani 1 1 d . . . . .
C98 C 0.8402(2) 0.44208(16) 0.0999(3) 0.0308(12) Uani 1 1 d . . . . .
C99 C 0.8602(2) 0.39517(16) 0.1831(3) 0.0347(13) Uani 1 1 d . . . . .
H99 H 0.8305 0.3823 0.1696 0.042 Uiso 1 1 calc R U . . .
C100 C 0.8921(2) 0.38278(16) 0.2328(3) 0.0366(14) Uani 1 1 d . . . . .
C101 C 0.8763(3) 0.34843(19) 0.2674(4) 0.057(2) Uani 1 1 d D . . . .
C102 C 0.9367(2) 0.40096(15) 0.2525(3) 0.0323(12) Uani 1 1 d . . . . .
H102 H 0.9577 0.3914 0.2861 0.039 Uiso 1 1 calc R U . . .
F31 F 0.82544(15) 0.47579(10) 0.1119(2) 0.0441(9) Uani 1 1 d . . . . .
F32 F 0.86438(15) 0.44256(12) 0.04137(18) 0.0483(10) Uani 1 1 d . . . . .
F33 F 0.79579(13) 0.42372(10) 0.09017(18) 0.0391(8) Uani 1 1 d . . . . .
F34 F 0.8420(4) 0.3302(3) 0.2393(5) 0.069(2) Uiso 0.533(13) 1 d . . P C 3
F35 F 0.8518(4) 0.3572(3) 0.3263(5) 0.069(2) Uiso 0.533(13) 1 d . . P C 3
F36 F 0.9179(4) 0.3290(3) 0.2816(5) 0.069(2) Uiso 0.533(13) 1 d . . P C 3
C103 C 0.9152(4) 0.3897(3) 0.6339(5) 0.068(2) Uani 1 1 d . . . . .
H103 H 0.9201 0.3643 0.6285 0.102 Uiso 1 1 calc R U . . .
H104 H 0.9336 0.3977 0.6730 0.102 Uiso 1 1 calc R U . . .
H105 H 0.9288 0.4021 0.5956 0.102 Uiso 1 1 calc R U . . .
C104 C 0.8581(3) 0.3977(2) 0.6411(4) 0.0540(19) Uani 1 1 d . . . . .
Cl1 Cl 0.84712(11) 0.44323(6) 0.65447(13) 0.0738(7) Uani 1 1 d . . . . .
Cl2 Cl 0.82436(13) 0.38440(7) 0.56881(12) 0.0873(8) Uani 1 1 d . . . . .
Cl3 Cl 0.83131(10) 0.37278(6) 0.70753(11) 0.0738(7) Uani 1 1 d . . . . .
C105 C 0.9886(4) 0.3105(3) 0.0120(5) 0.071(2) Uiso 1 1 d . . . . .
H106 H 0.9561 0.2976 0.0182 0.106 Uiso 1 1 calc R U . D 7
H107 H 1.0178 0.2948 0.0215 0.106 Uiso 1 1 calc R U . D 7
H108 H 0.9909 0.3186 -0.0333 0.106 Uiso 1 1 calc R U . D 7
Cl4 Cl 1.05118(17) 0.36226(12) 0.0659(2) 0.0763(13) Uiso 0.612(6) 1 d . . P E 7
Cl6 Cl 0.94222(19) 0.37425(13) 0.0355(2) 0.0888(17) Uani 0.612(6) 1 d . . P E 7
C106 C 0.9901(7) 0.3416(4) 0.0571(8) 0.063(4) Uiso 0.612(6) 1 d . . P E 7
Cl5 Cl 0.96911(15) 0.32562(10) 0.13985(18) 0.0620(10) Uiso 0.612(6) 1 d . . P E
7
F37 F 0.6149(5) 0.1937(3) 0.4402(6) 0.081(4) Uiso 0.495(15) 1 d D . P A 2
F38 F 0.5769(5) 0.2425(4) 0.4659(8) 0.088(4) Uiso 0.495(15) 1 d D . P A 2
F39 F 0.6441(5) 0.2161(4) 0.5202(6) 0.083(4) Uiso 0.495(15) 1 d D . P A 2
F40 F 0.8278(6) 0.3480(4) 0.2852(7) 0.089(3) Uiso 0.467(13) 1 d . . P C 4
F41 F 0.9065(6) 0.3386(4) 0.3132(8) 0.089(3) Uiso 0.467(13) 1 d . . P C 4
F42 F 0.8686(6) 0.3228(3) 0.2202(6) 0.089(3) Uiso 0.467(13) 1 d D . P C 4
F43 F 0.8095(6) 0.2622(4) -0.0130(7) 0.108(5) Uiso 0.550(14) 1 d . . P B 6
F44 F 0.8805(3) 0.2605(3) 0.0647(5) 0.063(3) Uiso 0.550(14) 1 d D . P B 6
F45 F 0.8563(3) 0.3018(2) 0.0153(4) 0.059(3) Uiso 0.550(14) 1 d D . P B 6
Cl7 Cl 0.8975(7) 0.3482(5) 0.0387(8) 0.194(4) Uiso 0.388(6) 1 d . . P E 8
Cl8 Cl 0.9957(7) 0.3756(5) 0.0788(8) 0.194(4) Uiso 0.388(6) 1 d . . P E 8
Cl9 Cl 0.9450(7) 0.3112(5) 0.1457(9) 0.194(4) Uiso 0.388(6) 1 d . . P E 8
C107 C 0.9657(14) 0.3357(9) 0.0695(17) 0.092(9) Uiso 0.388(6) 1 d . . P E 8


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C36 1.379(8) . ?
C1 C2 1.392(9) . ?
C2 N1 1.390(8) . ?
C2 C3 1.454(8) . ?
C3 C8 1.402(9) . ?
C3 C4 1.412(9) . ?
C4 C5 1.400(10) . ?
C5 C6 1.418(11) . ?
C6 C7 1.392(11) . ?
C7 C8 1.425(9) . ?
C8 C9 1.467(9) . ?
C9 C10 1.391(9) . ?
C9 N1 1.395(8) . ?
C10 C11 1.386(9) . ?
C11 N2 1.417(7) . ?
C11 C12 1.465(9) . ?
C12 C17 1.407(9) . ?
C12 C13 1.411(9) . ?
C13 C14 1.392(10) . ?
C14 C15 1.405(11) . ?
C15 C16 1.400(9) . ?
C16 C17 1.403(9) . ?
C17 C18 1.459(8) . ?
C18 C19 1.373(8) . ?
C18 N2 1.415(7) . ?
C19 C20 1.409(8) . ?
C20 N3 1.397(7) . ?
C20 C21 1.445(8) . ?
C21 C26 1.413(7) . ?
C21 C22 1.419(7) . ?
C22 C23 1.396(9) . ?
C23 C24 1.415(9) . ?
C24 C25 1.412(8) . ?
C25 C26 1.401(8) . ?
C26 C27 1.465(7) . ?
C27 C28 1.391(7) . ?
C27 N3 1.399(7) . ?
C28 C29 1.388(8) . ?
C29 N4 1.382(7) . ?
C29 C30 1.459(7) . ?
C30 C31 1.412(8) . ?
C30 C35 1.413(8) . ?
C31 C32 1.414(8) . ?
C32 C33 1.413(9) . ?
C33 C34 1.402(9) . ?
C34 C35 1.422(8) . ?
C35 C36 1.458(8) . ?
C36 N4 1.400(7) . ?
N1 Au1 2.062(5) . ?
N2 Au1 2.039(5) . ?
N3 Au1 2.060(5) . ?
N4 Au1 2.076(4) . ?
C37 C38 1.381(9) . ?
C37 N6 1.408(8) 5_665 ?
C37 C54 1.471(9) 5_665 ?
C38 C39 1.374(9) . ?
C39 N5 1.388(8) . ?
C39 C40 1.463(9) . ?
C40 C41 1.409(9) . ?
C40 C45 1.414(10) . ?
C41 C42 1.408(10) . ?
C42 C43 1.396(11) . ?
C43 C44 1.404(10) . ?
C44 C45 1.419(9) . ?
C45 C46 1.459(8) . ?
C46 C47 1.389(9) . ?
C46 N5 1.390(8) . ?
C47 C48 1.397(9) . ?
C48 N6 1.397(8) . ?
C48 C49 1.451(9) . ?
C49 C50 1.400(10) . ?
C49 C54 1.413(9) . ?
C50 C51 1.404(10) . ?
C51 C52 1.426(11) . ?
C52 C53 1.393(10) . ?
C53 C54 1.418(10) . ?
C54 C37 1.470(9) 5_665 ?
N5 Au2 2.082(5) . ?
N6 C37 1.408(8) 5_665 ?
N6 Au2 2.053(6) . ?
Au2 N6 2.053(6) 5_665 ?
Au2 N5 2.082(5) 5_665 ?
B1 C55 1.644(9) . ?
B1 C63 1.653(8) . ?
B1 C71 1.658(8) . ?
B1 C79 1.663(8) . ?
C55 C56 1.411(8) . ?
C55 C61 1.435(8) . ?
C56 C57 1.389(10) . ?
C57 C59 1.416(10) . ?
C57 C58 1.501(11) . ?
C58 F1 1.321(11) . ?
C58 F3 1.326(10) . ?
C58 F2 1.383(12) . ?
C59 C60 1.393(9) . ?
C60 C61 1.396(8) . ?
C60 C62 1.516(9) . ?
C62 F5 1.339(7) . ?
C62 F4 1.357(8) . ?
C62 F6 1.367(7) . ?
C63 C70 1.403(8) . ?
C63 C64 1.411(7) . ?
C64 C65 1.407(8) . ?
C65 C67 1.403(9) . ?
C65 C66 1.512(8) . ?
C66 F7 1.340(9) . ?
C66 F9 1.348(9) . ?
C66 F8 1.360(7) . ?
C67 C68 1.408(8) . ?
C68 C70 1.412(8) . ?
C68 C69 1.502(9) . ?
C69 F10 1.329(8) . ?
C69 F12 1.342(8) . ?
C69 F11 1.342(9) . ?
C71 C78 1.399(9) . ?
C71 C72 1.408(9) . ?
C72 C73 1.407(9) . ?
C73 C75 1.402(11) . ?
C73 C74 1.509(11) . ?
C74 F13 1.326(11) . ?
C74 F15 1.346(9) . ?
C74 F14 1.367(10) . ?
C75 C76 1.394(11) . ?
C76 C78 1.407(9) . ?
C76 C77 1.500(11) . ?
C77 F17 1.171(15) . ?
C77 F37 1.336(9) . ?
C77 F38 1.343(9) . ?
C77 F16 1.352(12) . ?
C77 F39 1.402(9) . ?
C77 F18 1.482(17) . ?
C79 C86 1.409(7) . ?
C79 C80 1.411(8) . ?
C80 C81 1.399(9) . ?
C81 C83 1.405(9) . ?
C81 C82 1.521(11) . ?
C82 F21 1.244(17) . ?
C82 F43 1.292(17) . ?
C82 F19 1.297(9) . ?
C82 F44 1.385(8) . ?
C82 F45 1.395(8) . ?
C82 F20 1.397(9) . ?
C83 C84 1.393(9) . ?
C84 C86 1.402(8) . ?
C84 C85 1.497(8) . ?
C85 F22 1.343(8) . ?
C85 F24 1.347(7) . ?
C85 F23 1.361(8) . ?
F19 F20 1.68(2) . ?
B2 C95 1.654(7) 2_755 ?
B2 C95 1.654(7) . ?
B2 C87 1.659(7) . ?
B2 C87 1.659(7) 2_755 ?
C87 C94 1.412(8) . ?
C87 C88 1.417(7) . ?
C88 C89 1.411(8) . ?
C89 C91 1.396(9) . ?
C89 C90 1.513(8) . ?
C90 F26 1.335(9) . ?
C90 F27 1.345(9) . ?
C90 F25 1.347(9) . ?
C91 C92 1.400(9) . ?
C92 C94 1.416(8) . ?
C92 C93 1.500(9) . ?
C93 F30 1.344(9) . ?
C93 F29 1.345(9) . ?
C93 F28 1.361(8) . ?
C95 C96 1.414(7) . ?
C95 C102 1.430(7) . ?
C96 C97 1.400(7) . ?
C97 C99 1.408(8) . ?
C97 C98 1.505(8) . ?
C98 F32 1.352(7) . ?
C98 F31 1.357(7) . ?
C98 F33 1.357(6) . ?
C99 C100 1.393(9) . ?
C100 C102 1.401(8) . ?
C100 C101 1.539(9) . ?
C101 F34 1.264(12) . ?
C101 F41 1.275(16) . ?
C101 F40 1.307(16) . ?
C101 F36 1.334(13) . ?
C101 F42 1.385(9) . ?
C101 F35 1.403(13) . ?
C103 C104 1.513(12) . ?
C104 Cl1 1.773(8) . ?
C104 Cl2 1.792(8) . ?
C104 Cl3 1.796(8) . ?
C105 C106 1.503(18) . ?
C105 C107 1.63(3) . ?
Cl4 C106 1.772(18) . ?
Cl6 C106 1.805(17) . ?
C106 Cl5 1.880(17) . ?
Cl7 C107 1.93(4) . ?
Cl8 C107 1.71(4) . ?
Cl9 C107 1.89(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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 C1 C2 126.4(6) . . ?
N1 C2 C1 125.9(5) . . ?
N1 C2 C3 109.5(5) . . ?
C1 C2 C3 124.6(6) . . ?
C8 C3 C4 121.2(6) . . ?
C8 C3 C2 106.7(5) . . ?
C4 C3 C2 132.2(6) . . ?
C5 C4 C3 116.8(6) . . ?
C4 C5 C6 121.7(7) . . ?
C7 C6 C5 122.2(7) . . ?
C6 C7 C8 115.7(7) . . ?
C3 C8 C7 122.4(6) . . ?
C3 C8 C9 107.3(5) . . ?
C7 C8 C9 130.3(7) . . ?
C10 C9 N1 126.3(5) . . ?
C10 C9 C8 125.3(6) . . ?
N1 C9 C8 108.3(5) . . ?
C11 C10 C9 125.7(6) . . ?
C10 C11 N2 125.8(6) . . ?
C10 C11 C12 125.5(6) . . ?
N2 C11 C12 108.7(5) . . ?
C17 C12 C13 120.1(6) . . ?
C17 C12 C11 108.0(5) . . ?
C13 C12 C11 131.9(7) . . ?
C14 C13 C12 117.9(7) . . ?
C13 C14 C15 121.8(7) . . ?
C16 C15 C14 120.9(7) . . ?
C15 C16 C17 117.4(7) . . ?
C16 C17 C12 121.9(6) . . ?
C16 C17 C18 131.6(6) . . ?
C12 C17 C18 106.4(5) . . ?
C19 C18 N2 124.9(5) . . ?
C19 C18 C17 125.0(5) . . ?
N2 C18 C17 110.0(5) . . ?
C18 C19 C20 126.7(5) . . ?
N3 C20 C19 124.9(5) . . ?
N3 C20 C21 109.6(5) . . ?
C19 C20 C21 125.5(5) . . ?
C26 C21 C22 121.1(5) . . ?
C26 C21 C20 107.3(4) . . ?
C22 C21 C20 131.6(5) . . ?
C23 C22 C21 117.6(6) . . ?
C22 C23 C24 121.2(5) . . ?
C25 C24 C23 121.2(6) . . ?
C26 C25 C24 117.6(5) . . ?
C25 C26 C21 121.2(5) . . ?
C25 C26 C27 132.3(5) . . ?
C21 C26 C27 106.5(5) . . ?
C28 C27 N3 126.2(5) . . ?
C28 C27 C26 124.7(5) . . ?
N3 C27 C26 109.0(4) . . ?
C29 C28 C27 125.9(5) . . ?
N4 C29 C28 126.3(5) . . ?
N4 C29 C30 108.9(5) . . ?
C28 C29 C30 124.8(5) . . ?
C31 C30 C35 121.5(5) . . ?
C31 C30 C29 132.0(5) . . ?
C35 C30 C29 106.5(5) . . ?
C30 C31 C32 117.1(6) . . ?
C33 C32 C31 121.6(6) . . ?
C34 C33 C32 121.3(6) . . ?
C33 C34 C35 117.6(6) . . ?
C30 C35 C34 120.9(6) . . ?
C30 C35 C36 107.5(5) . . ?
C34 C35 C36 131.5(6) . . ?
C1 C36 N4 126.6(5) . . ?
C1 C36 C35 125.6(5) . . ?
N4 C36 C35 107.8(5) . . ?
C2 N1 C9 108.2(5) . . ?
C2 N1 Au1 126.0(4) . . ?
C9 N1 Au1 125.8(4) . . ?
C18 N2 C11 106.8(5) . . ?
C18 N2 Au1 127.1(4) . . ?
C11 N2 Au1 126.1(4) . . ?
C20 N3 C27 107.6(4) . . ?
C20 N3 Au1 126.6(4) . . ?
C27 N3 Au1 125.8(3) . . ?
C29 N4 C36 109.2(4) . . ?
C29 N4 Au1 126.0(4) . . ?
C36 N4 Au1 124.8(4) . . ?
N2 Au1 N3 89.73(18) . . ?
N2 Au1 N1 90.2(2) . . ?
N3 Au1 N1 179.50(18) . . ?
N2 Au1 N4 179.42(19) . . ?
N3 Au1 N4 89.80(18) . . ?
N1 Au1 N4 90.24(19) . . ?
C38 C37 N6 125.8(6) . 5_665 ?
C38 C37 C54 125.7(6) . 5_665 ?
N6 C37 C54 108.5(5) 5_665 5_665 ?
C39 C38 C37 127.0(6) . . ?
C38 C39 N5 126.4(6) . . ?
C38 C39 C40 125.5(6) . . ?
N5 C39 C40 108.2(6) . . ?
C41 C40 C45 121.5(6) . . ?
C41 C40 C39 131.8(7) . . ?
C45 C40 C39 106.7(6) . . ?
C42 C41 C40 117.3(7) . . ?
C43 C42 C41 121.0(7) . . ?
C42 C43 C44 122.7(7) . . ?
C43 C44 C45 116.5(7) . . ?
C40 C45 C44 121.0(6) . . ?
C40 C45 C46 107.5(6) . . ?
C44 C45 C46 131.5(7) . . ?
C47 C46 N5 127.1(6) . . ?
C47 C46 C45 125.2(6) . . ?
N5 C46 C45 107.8(6) . . ?
C46 C47 C48 125.9(6) . . ?
N6 C48 C47 125.1(6) . . ?
N6 C48 C49 110.5(6) . . ?
C47 C48 C49 124.4(6) . . ?
C50 C49 C54 121.6(6) . . ?
C50 C49 C48 132.2(6) . . ?
C54 C49 C48 106.2(6) . . ?
C49 C50 C51 117.4(7) . . ?
C50 C51 C52 121.4(7) . . ?
C53 C52 C51 121.0(7) . . ?
C52 C53 C54 117.7(7) . . ?
C49 C54 C53 121.0(6) . . ?
C49 C54 C37 107.5(6) . 5_665 ?
C53 C54 C37 131.5(6) . 5_665 ?
C39 N5 C46 109.8(5) . . ?
C39 N5 Au2 125.1(4) . . ?
C46 N5 Au2 125.1(4) . . ?
C48 N6 C37 107.3(5) . 5_665 ?
C48 N6 Au2 127.2(4) . . ?
C37 N6 Au2 125.5(4) 5_665 . ?
N6 Au2 N6 180.0 5_665 . ?
N6 Au2 N5 89.7(2) 5_665 5_665 ?
N6 Au2 N5 90.3(2) . 5_665 ?
N6 Au2 N5 90.3(2) 5_665 . ?
N6 Au2 N5 89.7(2) . . ?
N5 Au2 N5 180.0 5_665 . ?
C55 B1 C63 113.1(4) . . ?
C55 B1 C71 114.1(5) . . ?
C63 B1 C71 102.7(4) . . ?
C55 B1 C79 101.7(4) . . ?
C63 B1 C79 112.6(5) . . ?
C71 B1 C79 113.1(4) . . ?
C56 C55 C61 114.4(5) . . ?
C56 C55 B1 122.3(5) . . ?
C61 C55 B1 122.5(5) . . ?
C57 C56 C55 124.1(6) . . ?
C56 C57 C59 120.0(6) . . ?
C56 C57 C58 120.0(7) . . ?
C59 C57 C58 120.0(7) . . ?
F1 C58 F3 108.3(8) . . ?
F1 C58 F2 101.2(8) . . ?
F3 C58 F2 107.5(7) . . ?
F1 C58 C57 113.4(7) . . ?
F3 C58 C57 113.8(8) . . ?
F2 C58 C57 111.8(7) . . ?
C60 C59 C57 117.9(6) . . ?
C59 C60 C61 121.6(6) . . ?
C59 C60 C62 120.3(6) . . ?
C61 C60 C62 118.1(5) . . ?
C60 C61 C55 122.0(6) . . ?
F5 C62 F4 107.1(5) . . ?
F5 C62 F6 106.1(5) . . ?
F4 C62 F6 104.6(5) . . ?
F5 C62 C60 113.7(6) . . ?
F4 C62 C60 112.3(5) . . ?
F6 C62 C60 112.3(5) . . ?
C70 C63 C64 116.5(5) . . ?
C70 C63 B1 122.0(5) . . ?
C64 C63 B1 121.0(5) . . ?
C65 C64 C63 121.4(5) . . ?
C67 C65 C64 121.6(5) . . ?
C67 C65 C66 117.9(5) . . ?
C64 C65 C66 120.5(6) . . ?
F7 C66 F9 107.6(6) . . ?
F7 C66 F8 106.6(6) . . ?
F9 C66 F8 104.2(5) . . ?
F7 C66 C65 113.4(6) . . ?
F9 C66 C65 112.5(6) . . ?
F8 C66 C65 112.0(5) . . ?
C65 C67 C68 117.7(5) . . ?
C67 C68 C70 120.2(6) . . ?
C67 C68 C69 120.4(6) . . ?
C70 C68 C69 119.3(5) . . ?
F10 C69 F12 109.4(6) . . ?
F10 C69 F11 105.8(7) . . ?
F12 C69 F11 103.1(6) . . ?
F10 C69 C68 113.6(6) . . ?
F12 C69 C68 112.1(6) . . ?
F11 C69 C68 112.1(6) . . ?
C63 C70 C68 122.6(5) . . ?
C78 C71 C72 116.0(6) . . ?
C78 C71 B1 122.9(5) . . ?
C72 C71 B1 120.5(5) . . ?
C73 C72 C71 122.9(6) . . ?
C75 C73 C72 119.4(7) . . ?
C75 C73 C74 118.9(6) . . ?
C72 C73 C74 121.6(7) . . ?
F13 C74 F15 107.4(9) . . ?
F13 C74 F14 107.2(8) . . ?
F15 C74 F14 105.1(6) . . ?
F13 C74 C73 113.3(6) . . ?
F15 C74 C73 112.1(7) . . ?
F14 C74 C73 111.2(8) . . ?
C76 C75 C73 118.9(6) . . ?
C75 C76 C78 120.6(7) . . ?
C75 C76 C77 116.9(7) . . ?
C78 C76 C77 122.5(7) . . ?
F37 C77 F38 107.6(12) . . ?
F17 C77 F16 112.5(10) . . ?
F37 C77 F39 93.5(9) . . ?
F38 C77 F39 113.2(10) . . ?
F17 C77 F18 96.4(11) . . ?
F16 C77 F18 103.9(10) . . ?
F17 C77 C76 122.5(10) . . ?
F37 C77 C76 113.9(8) . . ?
F38 C77 C76 116.6(8) . . ?
F16 C77 C76 110.5(7) . . ?
F39 C77 C76 109.8(10) . . ?
F18 C77 C76 108.2(8) . . ?
C71 C78 C76 122.1(7) . . ?
C86 C79 C80 115.7(5) . . ?
C86 C79 B1 123.5(5) . . ?
C80 C79 B1 120.0(5) . . ?
C81 C80 C79 122.5(6) . . ?
C80 C81 C83 120.3(6) . . ?
C80 C81 C82 120.2(6) . . ?
C83 C81 C82 119.4(6) . . ?
F21 C82 F19 119.8(12) . . ?
F43 C82 F44 130.3(11) . . ?
F43 C82 F45 97.0(9) . . ?
F44 C82 F45 90.0(8) . . ?
F21 C82 F20 93.5(12) . . ?
F19 C82 F20 77.2(11) . . ?
F21 C82 C81 120.8(10) . . ?
F43 C82 C81 114.1(9) . . ?
F19 C82 C81 118.5(9) . . ?
F44 C82 C81 109.6(8) . . ?
F45 C82 C81 109.0(8) . . ?
F20 C82 C81 107.8(8) . . ?
C84 C83 C81 118.4(6) . . ?
C83 C84 C86 120.6(5) . . ?
C83 C84 C85 121.0(5) . . ?
C86 C84 C85 118.4(6) . . ?
F22 C85 F24 106.1(5) . . ?
F22 C85 F23 104.8(6) . . ?
F24 C85 F23 105.0(5) . . ?
F22 C85 C84 113.8(5) . . ?
F24 C85 C84 114.2(6) . . ?
F23 C85 C84 112.0(5) . . ?
C84 C86 C79 122.5(5) . . ?
C82 F19 F20 54.1(7) . . ?
C82 F20 F19 48.8(6) . . ?
C95 B2 C95 113.6(6) 2_755 . ?
C95 B2 C87 110.2(3) 2_755 . ?
C95 B2 C87 104.5(3) . . ?
C95 B2 C87 104.5(3) 2_755 2_755 ?
C95 B2 C87 110.2(3) . 2_755 ?
C87 B2 C87 114.1(6) . 2_755 ?
C94 C87 C88 115.4(5) . . ?
C94 C87 B2 119.8(5) . . ?
C88 C87 B2 124.6(5) . . ?
C89 C88 C87 122.0(6) . . ?
C91 C89 C88 121.4(5) . . ?
C91 C89 C90 118.6(6) . . ?
C88 C89 C90 120.0(6) . . ?
F26 C90 F27 106.3(7) . . ?
F26 C90 F25 104.8(6) . . ?
F27 C90 F25 106.8(7) . . ?
F26 C90 C89 114.0(6) . . ?
F27 C90 C89 112.6(6) . . ?
F25 C90 C89 111.7(7) . . ?
C89 C91 C92 117.7(5) . . ?
C91 C92 C94 120.9(6) . . ?
C91 C92 C93 119.7(6) . . ?
C94 C92 C93 119.5(6) . . ?
F30 C93 F29 104.7(6) . . ?
F30 C93 F28 107.3(6) . . ?
F29 C93 F28 103.7(6) . . ?
F30 C93 C92 112.4(6) . . ?
F29 C93 C92 114.6(5) . . ?
F28 C93 C92 113.4(6) . . ?
C87 C94 C92 122.4(5) . . ?
C96 C95 C102 115.8(5) . . ?
C96 C95 B2 121.7(5) . . ?
C102 C95 B2 122.1(5) . . ?
C97 C96 C95 122.4(5) . . ?
C96 C97 C99 121.0(5) . . ?
C96 C97 C98 119.4(5) . . ?
C99 C97 C98 119.6(5) . . ?
F32 C98 F31 106.2(5) . . ?
F32 C98 F33 105.6(5) . . ?
F31 C98 F33 105.8(4) . . ?
F32 C98 C97 112.9(5) . . ?
F31 C98 C97 112.0(5) . . ?
F33 C98 C97 113.7(5) . . ?
C100 C99 C97 117.5(5) . . ?
C99 C100 C102 122.2(5) . . ?
C99 C100 C101 117.7(6) . . ?
C102 C100 C101 120.1(6) . . ?
F41 C101 F40 112.2(12) . . ?
F34 C101 F36 111.2(9) . . ?
F41 C101 F42 113.4(11) . . ?
F40 C101 F42 92.7(10) . . ?
F34 C101 F35 101.8(9) . . ?
F36 C101 F35 107.9(9) . . ?
F34 C101 C100 116.1(8) . . ?
F41 C101 C100 115.1(8) . . ?
F40 C101 C100 113.2(8) . . ?
F36 C101 C100 110.7(7) . . ?
F42 C101 C100 108.0(9) . . ?
F35 C101 C100 108.4(7) . . ?
C100 C102 C95 121.1(5) . . ?
C103 C104 Cl1 111.5(6) . . ?
C103 C104 Cl2 109.8(6) . . ?
Cl1 C104 Cl2 108.9(4) . . ?
C103 C104 Cl3 110.2(5) . . ?
Cl1 C104 Cl3 109.5(5) . . ?
Cl2 C104 Cl3 106.9(4) . . ?
C105 C106 Cl4 115.6(11) . . ?
C105 C106 Cl6 111.8(10) . . ?
Cl4 C106 Cl6 109.5(9) . . ?
C105 C106 Cl5 107.0(10) . . ?
Cl4 C106 Cl5 108.0(8) . . ?
Cl6 C106 Cl5 104.2(9) . . ?
C105 C107 Cl8 116(2) . . ?
C105 C107 Cl9 114(2) . . ?
Cl8 C107 Cl9 118(2) . . ?
C105 C107 Cl7 103.9(19) . . ?
Cl8 C107 Cl7 103.5(19) . . ?
Cl9 C107 Cl7 97.6(18) . . ?

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
C36 C1 C2 N1 0.0(9) . . . . ?
C36 C1 C2 C3 179.6(5) . . . . ?
N1 C2 C3 C8 -0.8(6) . . . . ?
C1 C2 C3 C8 179.5(5) . . . . ?
N1 C2 C3 C4 179.5(6) . . . . ?
C1 C2 C3 C4 -0.1(10) . . . . ?
C8 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 C5 178.9(6) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C4 C5 C6 C7 1.3(12) . . . . ?
C5 C6 C7 C8 -1.1(10) . . . . ?
C4 C3 C8 C7 0.9(9) . . . . ?
C2 C3 C8 C7 -178.8(6) . . . . ?
C4 C3 C8 C9 -178.8(6) . . . . ?
C2 C3 C8 C9 1.4(6) . . . . ?
C6 C7 C8 C3 0.0(9) . . . . ?
C6 C7 C8 C9 179.7(6) . . . . ?
C3 C8 C9 C10 178.0(6) . . . . ?
C7 C8 C9 C10 -1.8(10) . . . . ?
C3 C8 C9 N1 -1.6(6) . . . . ?
C7 C8 C9 N1 178.6(6) . . . . ?
N1 C9 C10 C11 0.5(10) . . . . ?
C8 C9 C10 C11 -179.0(6) . . . . ?
C9 C10 C11 N2 -1.5(10) . . . . ?
C9 C10 C11 C12 178.6(6) . . . . ?
C10 C11 C12 C17 179.7(6) . . . . ?
N2 C11 C12 C17 -0.2(6) . . . . ?
C10 C11 C12 C13 0.4(11) . . . . ?
N2 C11 C12 C13 -179.5(6) . . . . ?
C17 C12 C13 C14 0.0(10) . . . . ?
C11 C12 C13 C14 179.4(6) . . . . ?
C12 C13 C14 C15 -0.6(11) . . . . ?
C13 C14 C15 C16 0.9(11) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C16 C17 C12 -0.1(9) . . . . ?
C15 C16 C17 C18 -178.8(6) . . . . ?
C13 C12 C17 C16 0.3(9) . . . . ?
C11 C12 C17 C16 -179.1(5) . . . . ?
C13 C12 C17 C18 179.3(6) . . . . ?
C11 C12 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 -1.1(10) . . . . ?
C12 C17 C18 C19 180.0(5) . . . . ?
C16 C17 C18 N2 179.3(6) . . . . ?
C12 C17 C18 N2 0.4(6) . . . . ?
N2 C18 C19 C20 0.0(9) . . . . ?
C17 C18 C19 C20 -179.6(5) . . . . ?
C18 C19 C20 N3 -0.2(9) . . . . ?
C18 C19 C20 C21 180.0(5) . . . . ?
N3 C20 C21 C26 -1.1(5) . . . . ?
C19 C20 C21 C26 178.7(5) . . . . ?
N3 C20 C21 C22 178.9(5) . . . . ?
C19 C20 C21 C22 -1.3(9) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
C20 C21 C22 C23 -179.4(5) . . . . ?
C21 C22 C23 C24 -0.9(8) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 C21 0.0(7) . . . . ?
C24 C25 C26 C27 178.3(5) . . . . ?
C22 C21 C26 C25 -0.2(7) . . . . ?
C20 C21 C26 C25 179.8(5) . . . . ?
C22 C21 C26 C27 -178.8(5) . . . . ?
C20 C21 C26 C27 1.2(5) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C21 C26 C27 C28 177.7(5) . . . . ?
C25 C26 C27 N3 -179.3(5) . . . . ?
C21 C26 C27 N3 -0.9(5) . . . . ?
N3 C27 C28 C29 0.4(8) . . . . ?
C26 C27 C28 C29 -177.9(5) . . . . ?
C27 C28 C29 N4 -1.7(8) . . . . ?
C27 C28 C29 C30 178.0(5) . . . . ?
N4 C29 C30 C31 179.9(6) . . . . ?
C28 C29 C30 C31 0.1(9) . . . . ?
N4 C29 C30 C35 0.7(6) . . . . ?
C28 C29 C30 C35 -179.0(5) . . . . ?
C35 C30 C31 C32 1.0(8) . . . . ?
C29 C30 C31 C32 -178.1(6) . . . . ?
C30 C31 C32 C33 -1.1(9) . . . . ?
C31 C32 C33 C34 0.6(10) . . . . ?
C32 C33 C34 C35 0.1(9) . . . . ?
C31 C30 C35 C34 -0.3(8) . . . . ?
C29 C30 C35 C34 178.9(5) . . . . ?
C31 C30 C35 C36 -180.0(5) . . . . ?
C29 C30 C35 C36 -0.7(6) . . . . ?
C33 C34 C35 C30 -0.2(9) . . . . ?
C33 C34 C35 C36 179.3(6) . . . . ?
C2 C1 C36 N4 1.8(9) . . . . ?
C2 C1 C36 C35 179.8(5) . . . . ?
C30 C35 C36 C1 -177.9(5) . . . . ?
C34 C35 C36 C1 2.5(10) . . . . ?
C30 C35 C36 N4 0.4(6) . . . . ?
C34 C35 C36 N4 -179.1(6) . . . . ?
C1 C2 N1 C9 179.4(5) . . . . ?
C3 C2 N1 C9 -0.2(6) . . . . ?
C1 C2 N1 Au1 0.3(8) . . . . ?
C3 C2 N1 Au1 -179.4(4) . . . . ?
C10 C9 N1 C2 -178.5(6) . . . . ?
C8 C9 N1 C2 1.1(6) . . . . ?
C10 C9 N1 Au1 0.7(8) . . . . ?
C8 C9 N1 Au1 -179.7(4) . . . . ?
C19 C18 N2 C11 179.9(5) . . . . ?
C17 C18 N2 C11 -0.5(6) . . . . ?
C19 C18 N2 Au1 -0.8(8) . . . . ?
C17 C18 N2 Au1 178.8(4) . . . . ?
C10 C11 N2 C18 -179.5(6) . . . . ?
C12 C11 N2 C18 0.4(6) . . . . ?
C10 C11 N2 Au1 1.2(8) . . . . ?
C12 C11 N2 Au1 -178.9(4) . . . . ?
C19 C20 N3 C27 -179.2(5) . . . . ?
C21 C20 N3 C27 0.6(6) . . . . ?
C19 C20 N3 Au1 1.2(7) . . . . ?
C21 C20 N3 Au1 -179.0(3) . . . . ?
C28 C27 N3 C20 -178.4(5) . . . . ?
C26 C27 N3 C20 0.2(5) . . . . ?
C28 C27 N3 Au1 1.2(7) . . . . ?
C26 C27 N3 Au1 179.8(3) . . . . ?
C28 C29 N4 C36 179.3(5) . . . . ?
C30 C29 N4 C36 -0.4(6) . . . . ?
C28 C29 N4 Au1 1.2(7) . . . . ?
C30 C29 N4 Au1 -178.5(3) . . . . ?
C1 C36 N4 C29 178.3(5) . . . . ?
C35 C36 N4 C29 0.0(6) . . . . ?
C1 C36 N4 Au1 -3.5(8) . . . . ?
C35 C36 N4 Au1 178.1(3) . . . . ?
N6 C37 C38 C39 -0.9(9) 5_665 . . . ?
C54 C37 C38 C39 179.4(5) 5_665 . . . ?
C37 C38 C39 N5 0.4(10) . . . . ?
C37 C38 C39 C40 -179.8(5) . . . . ?
C38 C39 C40 C41 -0.2(10) . . . . ?
N5 C39 C40 C41 179.6(6) . . . . ?
C38 C39 C40 C45 -179.5(5) . . . . ?
N5 C39 C40 C45 0.3(6) . . . . ?
C45 C40 C41 C42 -1.1(9) . . . . ?
C39 C40 C41 C42 179.7(6) . . . . ?
C40 C41 C42 C43 1.2(10) . . . . ?
C41 C42 C43 C44 -0.9(11) . . . . ?
C42 C43 C44 C45 0.6(10) . . . . ?
C41 C40 C45 C44 0.8(9) . . . . ?
C39 C40 C45 C44 -179.8(5) . . . . ?
C41 C40 C45 C46 179.8(5) . . . . ?
C39 C40 C45 C46 -0.8(6) . . . . ?
C43 C44 C45 C40 -0.5(9) . . . . ?
C43 C44 C45 C46 -179.2(6) . . . . ?
C40 C45 C46 C47 -178.5(5) . . . . ?
C44 C45 C46 C47 0.4(10) . . . . ?
C40 C45 C46 N5 1.0(6) . . . . ?
C44 C45 C46 N5 179.9(6) . . . . ?
N5 C46 C47 C48 0.3(10) . . . . ?
C45 C46 C47 C48 179.7(5) . . . . ?
C46 C47 C48 N6 -0.4(9) . . . . ?
C46 C47 C48 C49 178.4(5) . . . . ?
N6 C48 C49 C50 179.4(6) . . . . ?
C47 C48 C49 C50 0.4(10) . . . . ?
N6 C48 C49 C54 0.5(6) . . . . ?
C47 C48 C49 C54 -178.5(5) . . . . ?
C54 C49 C50 C51 -0.4(9) . . . . ?
C48 C49 C50 C51 -179.2(6) . . . . ?
C49 C50 C51 C52 1.2(9) . . . . ?
C50 C51 C52 C53 -0.8(10) . . . . ?
C51 C52 C53 C54 -0.3(9) . . . . ?
C50 C49 C54 C53 -0.8(9) . . . . ?
C48 C49 C54 C53 178.3(5) . . . . ?
C50 C49 C54 C37 -179.5(5) . . . 5_665 ?
C48 C49 C54 C37 -0.4(6) . . . 5_665 ?
C52 C53 C54 C49 1.1(9) . . . . ?
C52 C53 C54 C37 179.5(6) . . . 5_665 ?
C38 C39 N5 C46 -179.8(5) . . . . ?
C40 C39 N5 C46 0.3(6) . . . . ?
C38 C39 N5 Au2 -1.1(8) . . . . ?
C40 C39 N5 Au2 179.1(4) . . . . ?
C47 C46 N5 C39 178.7(5) . . . . ?
C45 C46 N5 C39 -0.8(6) . . . . ?
C47 C46 N5 Au2 -0.1(8) . . . . ?
C45 C46 N5 Au2 -179.6(4) . . . . ?
C47 C48 N6 C37 178.6(5) . . . 5_665 ?
C49 C48 N6 C37 -0.4(6) . . . 5_665 ?
C47 C48 N6 Au2 0.4(8) . . . . ?
C49 C48 N6 Au2 -178.6(4) . . . . ?
C63 B1 C55 C56 157.4(5) . . . . ?
C71 B1 C55 C56 40.6(7) . . . . ?
C79 B1 C55 C56 -81.5(6) . . . . ?
C63 B1 C55 C61 -33.7(7) . . . . ?
C71 B1 C55 C61 -150.5(5) . . . . ?
C79 B1 C55 C61 87.4(6) . . . . ?
C61 C55 C56 C57 1.9(9) . . . . ?
B1 C55 C56 C57 171.6(6) . . . . ?
C55 C56 C57 C59 -1.9(10) . . . . ?
C55 C56 C57 C58 -179.2(7) . . . . ?
C56 C57 C58 F1 -27.7(12) . . . . ?
C59 C57 C58 F1 155.0(8) . . . . ?
C56 C57 C58 F3 -152.1(8) . . . . ?
C59 C57 C58 F3 30.6(12) . . . . ?
C56 C57 C58 F2 85.9(9) . . . . ?
C59 C57 C58 F2 -91.4(9) . . . . ?
C56 C57 C59 C60 0.1(10) . . . . ?
C58 C57 C59 C60 177.4(7) . . . . ?
C57 C59 C60 C61 1.6(9) . . . . ?
C57 C59 C60 C62 -179.1(6) . . . . ?
C59 C60 C61 C55 -1.6(9) . . . . ?
C62 C60 C61 C55 179.1(5) . . . . ?
C56 C55 C61 C60 -0.1(8) . . . . ?
B1 C55 C61 C60 -169.9(5) . . . . ?
C59 C60 C62 F5 12.4(8) . . . . ?
C61 C60 C62 F5 -168.2(5) . . . . ?
C59 C60 C62 F4 134.3(6) . . . . ?
C61 C60 C62 F4 -46.4(8) . . . . ?
C59 C60 C62 F6 -108.1(6) . . . . ?
C61 C60 C62 F6 71.2(7) . . . . ?
C55 B1 C63 C70 148.5(5) . . . . ?
C71 B1 C63 C70 -88.1(6) . . . . ?
C79 B1 C63 C70 33.9(7) . . . . ?
C55 B1 C63 C64 -40.3(7) . . . . ?
C71 B1 C63 C64 83.0(6) . . . . ?
C79 B1 C63 C64 -154.9(5) . . . . ?
C70 C63 C64 C65 0.1(8) . . . . ?
B1 C63 C64 C65 -171.5(5) . . . . ?
C63 C64 C65 C67 1.4(9) . . . . ?
C63 C64 C65 C66 -179.4(6) . . . . ?
C67 C65 C66 F7 -159.5(6) . . . . ?
C64 C65 C66 F7 21.2(10) . . . . ?
C67 C65 C66 F9 78.2(8) . . . . ?
C64 C65 C66 F9 -101.1(7) . . . . ?
C67 C65 C66 F8 -38.8(9) . . . . ?
C64 C65 C66 F8 141.9(6) . . . . ?
C64 C65 C67 C68 -1.5(10) . . . . ?
C66 C65 C67 C68 179.2(6) . . . . ?
C65 C67 C68 C70 0.4(9) . . . . ?
C65 C67 C68 C69 178.3(6) . . . . ?
C67 C68 C69 F10 8.2(10) . . . . ?
C70 C68 C69 F10 -173.8(7) . . . . ?
C67 C68 C69 F12 132.9(7) . . . . ?
C70 C68 C69 F12 -49.1(8) . . . . ?
C67 C68 C69 F11 -111.7(7) . . . . ?
C70 C68 C69 F11 66.3(8) . . . . ?
C64 C63 C70 C68 -1.3(8) . . . . ?
B1 C63 C70 C68 170.3(5) . . . . ?
C67 C68 C70 C63 1.1(9) . . . . ?
C69 C68 C70 C63 -176.9(6) . . . . ?
C55 B1 C71 C78 28.3(8) . . . . ?
C63 B1 C71 C78 -94.4(7) . . . . ?
C79 B1 C71 C78 143.9(6) . . . . ?
C55 B1 C71 C72 -160.8(5) . . . . ?
C63 B1 C71 C72 76.4(6) . . . . ?
C79 B1 C71 C72 -45.3(7) . . . . ?
C78 C71 C72 C73 0.3(9) . . . . ?
B1 C71 C72 C73 -171.1(6) . . . . ?
C71 C72 C73 C75 -2.0(10) . . . . ?
C71 C72 C73 C74 -178.3(7) . . . . ?
C75 C73 C74 F13 161.8(8) . . . . ?
C72 C73 C74 F13 -21.8(12) . . . . ?
C75 C73 C74 F15 40.0(11) . . . . ?
C72 C73 C74 F15 -143.6(7) . . . . ?
C75 C73 C74 F14 -77.4(9) . . . . ?
C72 C73 C74 F14 99.0(9) . . . . ?
C72 C73 C75 C76 1.2(11) . . . . ?
C74 C73 C75 C76 177.7(8) . . . . ?
C73 C75 C76 C78 1.1(12) . . . . ?
C73 C75 C76 C77 178.9(7) . . . . ?
C75 C76 C77 F17 -98.6(13) . . . . ?
C78 C76 C77 F17 79.1(15) . . . . ?
C75 C76 C77 F37 -164.0(10) . . . . ?
C78 C76 C77 F37 13.8(13) . . . . ?
C75 C76 C77 F38 69.8(14) . . . . ?
C78 C76 C77 F38 -112.4(12) . . . . ?
C75 C76 C77 F16 37.7(12) . . . . ?
C78 C76 C77 F16 -144.5(9) . . . . ?
C75 C76 C77 F39 -60.6(11) . . . . ?
C78 C76 C77 F39 117.1(10) . . . . ?
C75 C76 C77 F18 150.9(9) . . . . ?
C78 C76 C77 F18 -31.3(11) . . . . ?
C72 C71 C78 C76 2.1(9) . . . . ?
B1 C71 C78 C76 173.3(6) . . . . ?
C75 C76 C78 C71 -2.8(11) . . . . ?
C77 C76 C78 C71 179.5(7) . . . . ?
C55 B1 C79 C86 95.1(6) . . . . ?
C63 B1 C79 C86 -143.5(5) . . . . ?
C71 B1 C79 C86 -27.6(8) . . . . ?
C55 B1 C79 C80 -74.4(6) . . . . ?
C63 B1 C79 C80 46.9(7) . . . . ?
C71 B1 C79 C80 162.9(6) . . . . ?
C86 C79 C80 C81 0.1(10) . . . . ?
B1 C79 C80 C81 170.4(6) . . . . ?
C79 C80 C81 C83 0.9(11) . . . . ?
C79 C80 C81 C82 -176.9(7) . . . . ?
C80 C81 C82 F21 165.4(12) . . . . ?
C83 C81 C82 F21 -12.3(16) . . . . ?
C80 C81 C82 F43 107.9(11) . . . . ?
C83 C81 C82 F43 -69.8(12) . . . . ?
C80 C81 C82 F19 -24.9(14) . . . . ?
C83 C81 C82 F19 157.3(11) . . . . ?
C80 C81 C82 F44 -47.8(11) . . . . ?
C83 C81 C82 F44 134.4(9) . . . . ?
C80 C81 C82 F45 -144.9(8) . . . . ?
C83 C81 C82 F45 37.4(11) . . . . ?
C80 C81 C82 F20 59.9(11) . . . . ?
C83 C81 C82 F20 -117.9(10) . . . . ?
C80 C81 C83 C84 -1.0(11) . . . . ?
C82 C81 C83 C84 176.8(7) . . . . ?
C81 C83 C84 C86 0.2(10) . . . . ?
C81 C83 C84 C85 178.7(6) . . . . ?
C83 C84 C85 F22 133.3(7) . . . . ?
C86 C84 C85 F22 -48.1(8) . . . . ?
C83 C84 C85 F24 11.2(9) . . . . ?
C86 C84 C85 F24 -170.2(5) . . . . ?
C83 C84 C85 F23 -108.0(7) . . . . ?
C86 C84 C85 F23 70.5(7) . . . . ?
C83 C84 C86 C79 0.8(9) . . . . ?
C85 C84 C86 C79 -177.8(5) . . . . ?
C80 C79 C86 C84 -0.9(9) . . . . ?
B1 C79 C86 C84 -170.8(5) . . . . ?
F21 C82 F19 F20 -86.7(15) . . . . ?
C81 C82 F19 F20 103.5(11) . . . . ?
F21 C82 F20 F19 119.8(11) . . . . ?
C81 C82 F20 F19 -116.2(9) . . . . ?
C95 B2 C87 C94 -43.0(6) 2_755 . . . ?
C95 B2 C87 C94 79.4(5) . . . . ?
C87 B2 C87 C94 -160.2(5) 2_755 . . . ?
C95 B2 C87 C88 141.5(5) 2_755 . . . ?
C95 B2 C87 C88 -96.1(6) . . . . ?
C87 B2 C87 C88 24.3(4) 2_755 . . . ?
C94 C87 C88 C89 4.8(8) . . . . ?
B2 C87 C88 C89 -179.5(5) . . . . ?
C87 C88 C89 C91 -4.3(9) . . . . ?
C87 C88 C89 C90 176.9(6) . . . . ?
C91 C89 C90 F26 155.2(6) . . . . ?
C88 C89 C90 F26 -25.8(10) . . . . ?
C91 C89 C90 F27 34.0(10) . . . . ?
C88 C89 C90 F27 -147.1(7) . . . . ?
C91 C89 C90 F25 -86.2(8) . . . . ?
C88 C89 C90 F25 92.8(8) . . . . ?
C88 C89 C91 C92 0.2(9) . . . . ?
C90 C89 C91 C92 179.1(6) . . . . ?
C89 C91 C92 C94 3.0(9) . . . . ?
C89 C91 C92 C93 -176.3(6) . . . . ?
C91 C92 C93 F30 97.4(8) . . . . ?
C94 C92 C93 F30 -81.9(8) . . . . ?
C91 C92 C93 F29 -143.2(6) . . . . ?
C94 C92 C93 F29 37.4(9) . . . . ?
C91 C92 C93 F28 -24.4(9) . . . . ?
C94 C92 C93 F28 156.2(6) . . . . ?
C88 C87 C94 C92 -1.7(8) . . . . ?
B2 C87 C94 C92 -177.5(5) . . . . ?
C91 C92 C94 C87 -2.3(9) . . . . ?
C93 C92 C94 C87 177.1(6) . . . . ?
C95 B2 C95 C96 -151.4(5) 2_755 . . . ?
C87 B2 C95 C96 88.5(5) . . . . ?
C87 B2 C95 C96 -34.5(6) 2_755 . . . ?
C95 B2 C95 C102 35.5(4) 2_755 . . . ?
C87 B2 C95 C102 -84.7(6) . . . . ?
C87 B2 C95 C102 152.4(5) 2_755 . . . ?
C102 C95 C96 C97 -1.7(8) . . . . ?
B2 C95 C96 C97 -175.2(4) . . . . ?
C95 C96 C97 C99 1.4(8) . . . . ?
C95 C96 C97 C98 -178.6(5) . . . . ?
C96 C97 C98 F32 67.0(7) . . . . ?
C99 C97 C98 F32 -112.9(6) . . . . ?
C96 C97 C98 F31 -52.8(7) . . . . ?
C99 C97 C98 F31 127.3(6) . . . . ?
C96 C97 C98 F33 -172.7(5) . . . . ?
C99 C97 C98 F33 7.4(8) . . . . ?
C96 C97 C99 C100 0.1(9) . . . . ?
C98 C97 C99 C100 -179.9(6) . . . . ?
C97 C99 C100 C102 -1.3(10) . . . . ?
C97 C99 C100 C101 177.1(6) . . . . ?
C99 C100 C101 F34 14.7(12) . . . . ?
C102 C100 C101 F34 -166.9(9) . . . . ?
C99 C100 C101 F41 -178.8(11) . . . . ?
C102 C100 C101 F41 -0.4(14) . . . . ?
C99 C100 C101 F40 -47.8(12) . . . . ?
C102 C100 C101 F40 130.6(10) . . . . ?
C99 C100 C101 F36 142.7(8) . . . . ?
C102 C100 C101 F36 -38.9(11) . . . . ?
C99 C100 C101 F42 53.3(11) . . . . ?
C102 C100 C101 F42 -128.3(9) . . . . ?
C99 C100 C101 F35 -99.1(8) . . . . ?
C102 C100 C101 F35 79.3(9) . . . . ?
C99 C100 C102 C95 1.0(10) . . . . ?
C101 C100 C102 C95 -177.3(6) . . . . ?
C96 C95 C102 C100 0.5(8) . . . . ?
B2 C95 C102 C100 174.0(5) . . . . ?

_refine_diff_density_max         1.585
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.138

