#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:51:50 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567337.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567337
loop_
_publ_author_name
'Font, Pau'
'Valdés, Hugo'
'Guisado-Barrios, Gregorio'
'Ribas, Xavi'
_publ_section_title
;
 Hemilabile MIC^N ligands allow oxidant-free Au(i)/Au(iii)
 arylation-lactonization of γ-alkenoic acids
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9351
_journal_page_last               9360
_journal_paper_doi               10.1039/D2SC01966C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C62 H76 Au2 N8, 2(F6 Sb), C4 H10 O, C H2 Cl2 '
_chemical_formula_sum            'C67 H88 Au2 Cl2 F12 N8 O Sb2'
_chemical_formula_weight         1957.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.017(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5318(8)
_cell_length_b                   17.9336(8)
_cell_length_c                   25.9388(12)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4784
_cell_measurement_theta_min      2.8164
_cell_volume                     7353.5(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            387971
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.61
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    4.854
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.857
_refine_diff_density_min         -2.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         16936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+123.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                13720
_reflns_number_total             16936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01966c2.cif
_cod_data_source_block           PFL3P117_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567327--1567338.cif.
;
_cod_database_code               1567337
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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.19707(2) 0.30271(2) 0.22457(2) 0.01819(7) Uani d . . . 1 . .
Au Au2 0.21609(2) 0.21589(2) 0.13816(2) 0.01789(7) Uani d . . . 1 . .
N N5 0.2972(4) 0.4679(3) 0.1480(2) 0.0170(13) Uani d . . . 1 . .
N N6 0.3320(4) 0.4867(4) 0.1988(3) 0.0207(14) Uani d . . . 1 . .
N N7 0.3053(4) 0.4348(3) 0.2262(3) 0.0206(14) Uani d . . . 1 . .
N N9 0.1925(4) 0.3005(3) 0.0815(2) 0.0191(13) Uani d . . . 1 . .
N N40 0.2638(4) 0.0594(4) 0.2630(2) 0.0186(13) Uani d . . . 1 . .
N N41 0.3163(4) 0.0368(4) 0.2363(3) 0.0217(14) Uani d . . . 1 . .
N N42 0.2998(4) 0.0815(3) 0.1938(3) 0.0187(13) Uani d . . . 1 . .
N N44 0.1302(4) 0.2231(3) 0.2537(2) 0.0195(13) Uani d . . . 1 . .
C C3 0.2529(5) 0.3831(4) 0.1946(3) 0.0185(15) Uani d . . . 1 . .
C C4 0.2477(5) 0.4038(4) 0.1427(3) 0.0205(11) Uani d . . . 1 . .
C C8 0.2028(5) 0.3752(4) 0.0892(3) 0.0207(16) Uani d . . . 1 . .
C C10 0.1518(6) 0.2753(4) 0.0316(3) 0.0252(18) Uani d . . . 1 . .
H H10 0.145775 0.222998 0.026065 0.03 Uiso calc U . R 1 . .
C C11 0.1186(6) 0.3216(5) -0.0116(3) 0.0273(18) Uani d . . . 1 . .
H H11 0.091004 0.301573 -0.046217 0.033 Uiso calc U . R 1 . .
C C12 0.1261(6) 0.3977(5) -0.0041(3) 0.0272(18) Uani d . . . 1 . .
H H12 0.103024 0.431114 -0.033046 0.033 Uiso calc U . R 1 . .
C C13 0.1685(5) 0.4242(4) 0.0472(3) 0.0239(17) Uani d . . . 1 . .
H H13 0.173912 0.476444 0.053471 0.029 Uiso calc U . R 1 . .
C C14 0.3219(5) 0.5139(5) 0.1086(3) 0.0237(17) Uani d . . . 1 . .
C C15 0.2790(6) 0.5821(5) 0.0945(3) 0.0261(18) Uani d . . . 1 . .
C C16 0.3082(6) 0.6281(5) 0.0604(3) 0.031(2) Uani d . . . 1 . .
H H16 0.281685 0.674855 0.049715 0.037 Uiso calc U . R 1 . .
C C17 0.3747(7) 0.6068(5) 0.0421(4) 0.037(2) Uani d . . . 1 . .
H H17 0.394075 0.639339 0.019311 0.044 Uiso calc U . R 1 . .
C C18 0.4138(6) 0.5386(5) 0.0565(3) 0.031(2) Uani d . . . 1 . .
H H18 0.459013 0.52454 0.042859 0.038 Uiso calc U . R 1 . .
C C19 0.3880(6) 0.4902(5) 0.0905(3) 0.0266(18) Uani d . . . 1 . .
C C20 0.2071(6) 0.6076(5) 0.1151(4) 0.034(2) Uani d . . . 1 . .
H H20 0.187967 0.563566 0.132054 0.041 Uiso calc U . R 1 . .
C C21 0.1310(6) 0.6351(6) 0.0698(4) 0.038(2) Uani d . . . 1 . .
H H21A 0.116729 0.598267 0.040642 0.058 Uiso calc U . R 1 . .
H H21B 0.145036 0.682718 0.055906 0.058 Uiso calc U . R 1 . .
H H21C 0.082553 0.642057 0.083826 0.058 Uiso calc U . R 1 . .
C C22 0.2362(8) 0.6670(6) 0.1585(4) 0.048(3) Uani d . . . 1 . .
H H22A 0.254919 0.711283 0.143079 0.071 Uiso calc U . R 1 . .
H H22B 0.283153 0.647494 0.18791 0.071 Uiso calc U . R 1 . .
H H22C 0.189117 0.680396 0.172546 0.071 Uiso calc U . R 1 . .
C C23 0.4345(6) 0.4168(5) 0.1080(4) 0.0298(19) Uani d . . . 1 . .
H H23 0.40239 0.387456 0.128376 0.036 Uiso calc U . R 1 . .
C C24 0.5227(7) 0.4315(8) 0.1453(7) 0.074(5) Uani d . . . 1 . .
H H24A 0.550235 0.46998 0.129569 0.112 Uiso calc U . R 1 . .
H H24B 0.555965 0.385453 0.150104 0.112 Uiso calc U . R 1 . .
H H24C 0.518731 0.448549 0.180423 0.112 Uiso calc U . R 1 . .
C C25 0.4375(13) 0.3720(7) 0.0593(6) 0.089(6) Uani d . . . 1 . .
H H25A 0.463969 0.401805 0.036998 0.133 Uiso calc U . R 1 . .
H H25B 0.379821 0.3586 0.038165 0.133 Uiso calc U . R 1 . .
H H25C 0.47056 0.326505 0.071091 0.133 Uiso calc U . R 1 . .
C C26 0.3309(5) 0.4405(4) 0.2847(3) 0.0199(16) Uani d . . . 1 . .
C C27 0.2833(5) 0.4865(4) 0.3085(3) 0.0236(17) Uani d . . . 1 . .
C C28 0.3113(5) 0.4919(5) 0.3644(3) 0.0265(18) Uani d . . . 1 . .
H H28 0.280675 0.521939 0.382416 0.032 Uiso calc U . R 1 . .
C C29 0.3825(5) 0.4548(5) 0.3943(3) 0.0259(18) Uani d . . . 1 . .
H H29 0.400556 0.460036 0.432406 0.031 Uiso calc U . R 1 . .
C C30 0.4282(6) 0.4099(5) 0.3695(3) 0.0265(18) Uani d . . . 1 . .
H H30 0.476492 0.383804 0.390838 0.032 Uiso calc U . R 1 . .
C C31 0.4042(5) 0.4025(4) 0.3138(3) 0.0209(16) Uani d . . . 1 . .
C C32 0.2030(5) 0.5265(5) 0.2765(3) 0.0269(18) Uani d . . . 1 . .
H H32 0.19776 0.521666 0.237298 0.032 Uiso calc U . R 1 . .
C C33 0.1256(6) 0.4902(5) 0.2870(4) 0.031(2) Uani d . . . 1 . .
H H33A 0.125354 0.436696 0.27911 0.047 Uiso calc U . R 1 . .
H H33B 0.074054 0.513162 0.263703 0.047 Uiso calc U . R 1 . .
H H33C 0.127864 0.497304 0.324836 0.047 Uiso calc U . R 1 . .
C C34 0.2065(6) 0.6096(5) 0.2908(4) 0.039(2) Uani d . . . 1 . .
H H34A 0.156493 0.634731 0.267445 0.058 Uiso calc U . R 1 . .
H H34B 0.25766 0.631714 0.285375 0.058 Uiso calc U . R 1 . .
H H34C 0.207696 0.615462 0.328525 0.058 Uiso calc U . R 1 . .
C C35 0.4574(5) 0.3567(4) 0.2870(3) 0.0238(17) Uani d . . . 1 . .
H H35 0.427528 0.354263 0.247533 0.029 Uiso calc U . R 1 . .
C C36 0.5423(7) 0.3921(7) 0.2946(5) 0.053(3) Uani d . . . 1 . .
H H36A 0.534804 0.442023 0.278474 0.08 Uiso calc U . R 1 . .
H H36B 0.575644 0.361428 0.27703 0.08 Uiso calc U . R 1 . .
H H36C 0.572029 0.396043 0.333179 0.08 Uiso calc U . R 1 . .
C C37 0.4681(9) 0.2780(5) 0.3092(4) 0.052(3) Uani d . . . 1 . .
H H37A 0.500214 0.24845 0.290111 0.079 Uiso calc U . R 1 . .
H H37B 0.412387 0.255365 0.304039 0.079 Uiso calc U . R 1 . .
H H37C 0.498783 0.279281 0.347735 0.079 Uiso calc U . R 1 . .
C C38 0.2386(5) 0.1334(4) 0.1918(3) 0.0186(15) Uani d . . . 1 . .
C C39 0.2137(5) 0.1188(4) 0.2371(3) 0.0205(11) Uani d . . . 1 . .
C C43 0.1457(5) 0.1488(4) 0.2573(3) 0.0196(15) Uani d . . . 1 . .
C C45 0.0657(6) 0.2504(5) 0.2691(4) 0.0300(19) Uani d . . . 1 . .
H H45 0.05465 0.302423 0.265559 0.036 Uiso calc U . R 1 . .
C C46 0.0144(6) 0.2066(5) 0.2900(4) 0.0282(18) Uani d . . . 1 . .
H H46 -0.030734 0.227976 0.300713 0.034 Uiso calc U . R 1 . .
C C47 0.0299(6) 0.1315(5) 0.2949(3) 0.0265(18) Uani d . . . 1 . .
H H47 -0.003766 0.099932 0.309728 0.032 Uiso calc U . R 1 . .
C C48 0.0955(5) 0.1020(4) 0.2779(3) 0.0217(16) Uani d . . . 1 . .
H H48 0.106221 0.04991 0.280412 0.026 Uiso calc U . R 1 . .
C C49 0.2685(5) 0.0210(4) 0.3139(3) 0.0231(17) Uani d . . . 1 . .
C C50 0.2510(6) -0.0559(5) 0.3113(3) 0.0269(18) Uani d . . . 1 . .
C C51 0.2565(6) -0.0897(5) 0.3602(4) 0.032(2) Uani d . . . 1 . .
H H51 0.245826 -0.141669 0.360932 0.038 Uiso calc U . R 1 . .
C C52 0.2772(6) -0.0498(6) 0.4080(4) 0.034(2) Uani d . . . 1 . .
H H52 0.279043 -0.074437 0.440761 0.041 Uiso calc U . R 1 . .
C C53 0.2950(6) 0.0246(5) 0.4085(3) 0.031(2) Uani d . . . 1 . .
H H53 0.310166 0.050788 0.441777 0.037 Uiso calc U . R 1 . .
C C54 0.2914(5) 0.0628(5) 0.3611(3) 0.0247(17) Uani d . . . 1 . .
C C55 0.2274(6) -0.1008(5) 0.2588(4) 0.0301(19) Uani d . . . 1 . .
H H55 0.26402 -0.083063 0.236693 0.036 Uiso calc U . R 1 . .
C C56 0.1366(6) -0.0862(6) 0.2269(4) 0.039(2) Uani d . . . 1 . .
H H56A 0.12224 -0.115962 0.193749 0.059 Uiso calc U . R 1 . .
H H56B 0.129377 -0.03315 0.21765 0.059 Uiso calc U . R 1 . .
H H56C 0.099311 -0.100029 0.248548 0.059 Uiso calc U . R 1 . .
C C57 0.2437(10) -0.1836(5) 0.2688(5) 0.063(4) Uani d . . . 1 . .
H H57A 0.245559 -0.207951 0.235365 0.094 Uiso calc U . R 1 . .
H H57B 0.198124 -0.205564 0.280997 0.094 Uiso calc U . R 1 . .
H H57C 0.297849 -0.190829 0.296604 0.094 Uiso calc U . R 1 . .
C C58 0.3136(6) 0.1455(5) 0.3648(3) 0.0296(19) Uani d . . . 1 . .
H H58 0.307121 0.164282 0.327514 0.036 Uiso calc U . R 1 . .
C C59 0.4052(6) 0.1574(6) 0.3983(4) 0.036(2) Uani d . . . 1 . .
H H59A 0.416851 0.210955 0.402819 0.055 Uiso calc U . R 1 . .
H H59B 0.443056 0.134708 0.379914 0.055 Uiso calc U . R 1 . .
H H59C 0.414531 0.13417 0.433789 0.055 Uiso calc U . R 1 . .
C C60 0.2533(8) 0.1893(6) 0.3881(4) 0.048(3) Uani d . . . 1 . .
H H60A 0.194961 0.173518 0.370451 0.072 Uiso calc U . R 1 . .
H H60B 0.258924 0.242685 0.381963 0.072 Uiso calc U . R 1 . .
H H60C 0.267167 0.179746 0.426948 0.072 Uiso calc U . R 1 . .
C C61 0.3389(5) 0.0642(4) 0.1517(3) 0.0212(16) Uani d . . . 1 . .
C C62 0.2965(6) 0.0139(4) 0.1111(3) 0.0247(17) Uani d . . . 1 . .
C C63 0.3357(6) -0.0034(5) 0.0727(3) 0.0282(19) Uani d . . . 1 . .
H H63 0.308953 -0.036847 0.044433 0.034 Uiso calc U . R 1 . .
C C64 0.4134(6) 0.0268(5) 0.0742(3) 0.0272(18) Uani d . . . 1 . .
H H64 0.439732 0.013168 0.04761 0.033 Uiso calc U . R 1 . .
C C65 0.4529(6) 0.0768(4) 0.1144(3) 0.0254(18) Uani d . . . 1 . .
H H65 0.506086 0.097293 0.114815 0.031 Uiso calc U . R 1 . .
C C66 0.4160(5) 0.0977(4) 0.1541(3) 0.0221(16) Uani d . . . 1 . .
C C67 0.2106(6) -0.0190(5) 0.1083(4) 0.030(2) Uani d . . . 1 . .
H H67 0.195279 -0.003583 0.141292 0.036 Uiso calc U . R 1 . .
C C68 0.2123(7) -0.1046(5) 0.1061(4) 0.035(2) Uani d . . . 1 . .
H H68A 0.229508 -0.120482 0.074738 0.053 Uiso calc U . R 1 . .
H H68B 0.155716 -0.124142 0.103136 0.053 Uiso calc U . R 1 . .
H H68C 0.252615 -0.123807 0.139072 0.053 Uiso calc U . R 1 . .
C C69 0.1437(7) 0.0129(6) 0.0580(4) 0.044(2) Uani d . . . 1 . .
H H69A 0.156464 -0.003803 0.025309 0.066 Uiso calc U . R 1 . .
H H69B 0.144942 0.067531 0.059558 0.066 Uiso calc U . R 1 . .
H H69C 0.087368 -0.004785 0.057508 0.066 Uiso calc U . R 1 . .
C C70 0.4599(6) 0.1536(5) 0.1969(3) 0.0268(18) Uani d . . . 1 . .
H H70 0.423564 0.162622 0.221024 0.032 Uiso calc U . R 1 . .
C C71 0.5449(7) 0.1234(7) 0.2307(5) 0.062(4) Uani d . . . 1 . .
H H71A 0.579644 0.110798 0.207149 0.093 Uiso calc U . R 1 . .
H H71B 0.535867 0.078674 0.249988 0.093 Uiso calc U . R 1 . .
H H71C 0.573878 0.161381 0.256779 0.093 Uiso calc U . R 1 . .
C C72 0.4715(8) 0.2269(5) 0.1707(4) 0.046(3) Uani d . . . 1 . .
H H72A 0.510116 0.219698 0.148837 0.068 Uiso calc U . R 1 . .
H H72B 0.495159 0.264104 0.19878 0.068 Uiso calc U . R 1 . .
H H72C 0.416574 0.24434 0.147707 0.068 Uiso calc U . R 1 . .
O O3S 0.1868(5) 0.3489(4) 0.4594(3) 0.0445(18) Uani d . . . 1 . .
C C1S 0.0460(9) 0.3820(9) 0.4091(6) 0.078(4) Uani d . . . 1 . .
H H1SA 0.013458 0.413782 0.379578 0.117 Uiso calc U . R 1 . .
H H1SB 0.032647 0.395283 0.442369 0.117 Uiso calc U . R 1 . .
H H1SC 0.031313 0.329639 0.400335 0.117 Uiso calc U . R 1 . .
C C2S 0.1377(9) 0.3931(7) 0.4168(5) 0.062(4) Uani d . . . 1 . .
H H2SA 0.151 0.379892 0.383162 0.074 Uiso calc U . R 1 . .
H H2SB 0.152098 0.446249 0.424697 0.074 Uiso calc U . R 1 . .
C C4S 0.2746(8) 0.3589(7) 0.4696(4) 0.052(3) Uani d . . . 1 . .
H H4SA 0.289363 0.411416 0.479976 0.063 Uiso calc U . R 1 . .
H H4SB 0.290301 0.348561 0.436301 0.063 Uiso calc U . R 1 . .
C C5S 0.3249(8) 0.3077(7) 0.5145(4) 0.052(3) Uani d . . . 1 . .
H H5SA 0.30811 0.25579 0.505275 0.079 Uiso calc U . R 1 . .
H H5SB 0.313386 0.32085 0.548363 0.079 Uiso calc U . R 1 . .
H H5SC 0.385438 0.313368 0.518774 0.079 Uiso calc U . R 1 . .
Cl Cl1R 0.0451(3) 0.6703(2) 0.47490(13) 0.0741(10) Uani d . . . 1 . .
Cl Cl3R 0.0192(3) 0.6283(3) 0.36372(15) 0.0815(11) Uani d . . . 1 . .
C C2R 0.0790(7) 0.6827(6) 0.4166(5) 0.045(3) Uani d . . . 1 . .
H H2RA 0.07342 0.735853 0.405853 0.054 Uiso calc U . R 1 . .
H H2RB 0.139416 0.668713 0.424844 0.054 Uiso calc U . R 1 . .
Sb Sb1N -0.02062(4) 0.41954(3) 0.11946(2) 0.02496(12) Uani d . . . 1 . .
F F2N 0.0773(3) 0.4759(3) 0.1504(2) 0.0387(13) Uani d . . . 1 . .
F F3N -0.0183(4) 0.4530(3) 0.0515(2) 0.0444(15) Uani d . . . 1 . .
F F4N -0.1171(4) 0.3636(3) 0.0879(3) 0.0475(16) Uani d . . . 1 . .
F F5N -0.0209(4) 0.3886(4) 0.1882(2) 0.0489(16) Uani d . . . 1 . .
F F6N -0.0853(3) 0.5033(3) 0.1252(2) 0.0377(13) Uani d . . . 1 . .
F F7N 0.0450(3) 0.3368(3) 0.1146(2) 0.0359(12) Uani d . . . 1 . .
Sb Sb1M 0.62972(4) 0.31927(3) 0.52908(2) 0.02479(12) Uani d . . . 1 . .
F F2M 0.7208(4) 0.3873(3) 0.5438(2) 0.0385(13) Uani d . . . 1 . .
F F3M 0.6289(4) 0.3239(3) 0.6010(2) 0.0376(13) Uani d . . . 1 . .
F F4M 0.5392(4) 0.2519(3) 0.5137(2) 0.0424(14) Uani d . . . 1 . .
F F5M 0.6303(4) 0.3151(3) 0.4569(2) 0.0391(13) Uani d . . . 1 . .
F F6M 0.7069(4) 0.2403(3) 0.5461(2) 0.0415(14) Uani d . . . 1 . .
F F7M 0.5535(4) 0.3991(3) 0.5125(2) 0.0404(13) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Au1 N44 . . 175.7(3) ?
C3 Au1 Au2 . . 85.3(2) ?
N44 Au1 Au2 . . 96.00(17) ?
C38 Au2 N9 . . 179.2(3) ?
C38 Au2 Au1 . . 84.1(2) ?
N9 Au2 Au1 . . 96.76(17) ?
N6 N5 C4 . . 112.4(6) ?
N6 N5 C14 . . 115.1(6) ?
C4 N5 C14 . . 132.3(6) ?
N5 N6 N7 . . 103.9(6) ?
N6 N7 C3 . . 114.1(6) ?
N6 N7 C26 . . 118.0(6) ?
C3 N7 C26 . . 127.8(6) ?
C10 N9 C8 . . 118.5(7) ?
C10 N9 Au2 . . 111.9(5) ?
C8 N9 Au2 . . 129.0(5) ?
N41 N40 C39 . . 111.7(6) ?
N41 N40 C49 . . 117.1(6) ?
C39 N40 C49 . . 131.1(6) ?
N40 N41 N42 . . 104.1(6) ?
N41 N42 C38 . . 114.4(6) ?
N41 N42 C61 . . 117.9(6) ?
C38 N42 C61 . . 127.1(6) ?
C45 N44 C43 . . 119.2(7) ?
C45 N44 Au1 . . 114.5(5) ?
C43 N44 Au1 . . 126.3(5) ?
N7 C3 C4 . . 104.5(7) ?
N7 C3 Au1 . . 123.0(5) ?
C4 C3 Au1 . . 132.5(6) ?
C3 C4 N5 . . 105.1(6) ?
C3 C4 C8 . . 134.7(7) ?
N5 C4 C8 . . 120.2(6) ?
N9 C8 C13 . . 120.4(7) ?
N9 C8 C4 . . 119.5(7) ?
C13 C8 C4 . . 120.0(7) ?
N9 C10 C11 . . 123.2(7) ?
N9 C10 H10 . . 118.4 ?
C11 C10 H10 . . 118.4 ?
C10 C11 C12 . . 119.0(8) ?
C10 C11 H11 . . 120.5 ?
C12 C11 H11 . . 120.5 ?
C11 C12 C13 . . 118.3(8) ?
C11 C12 H12 . . 120.9 ?
C13 C12 H12 . . 120.9 ?
C8 C13 C12 . . 120.6(7) ?
C8 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C19 C14 C15 . . 124.7(8) ?
C19 C14 N5 . . 118.5(7) ?
C15 C14 N5 . . 116.7(7) ?
C16 C15 C14 . . 115.8(8) ?
C16 C15 C20 . . 120.0(8) ?
C14 C15 C20 . . 124.2(7) ?
C17 C16 C15 . . 121.1(8) ?
C17 C16 H16 . . 119.4 ?
C15 C16 H16 . . 119.4 ?
C16 C17 C18 . . 120.7(8) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C19 . . 121.2(9) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C14 C19 C18 . . 116.4(8) ?
C14 C19 C23 . . 123.0(7) ?
C18 C19 C23 . . 120.5(8) ?
C15 C20 C22 . . 111.2(8) ?
C15 C20 C21 . . 112.5(8) ?
C22 C20 C21 . . 110.7(8) ?
C15 C20 H20 . . 107.4 ?
C22 C20 H20 . . 107.4 ?
C21 C20 H20 . . 107.4 ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C25 C23 C24 . . 111.4(11) ?
C25 C23 C19 . . 110.3(8) ?
C24 C23 C19 . . 110.3(8) ?
C25 C23 H23 . . 108.3 ?
C24 C23 H23 . . 108.3 ?
C19 C23 H23 . . 108.3 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C27 C26 C31 . . 123.8(7) ?
C27 C26 N7 . . 118.2(7) ?
C31 C26 N7 . . 117.9(7) ?
C28 C27 C26 . . 116.2(8) ?
C28 C27 C32 . . 120.4(7) ?
C26 C27 C32 . . 123.3(7) ?
C29 C28 C27 . . 121.5(8) ?
C29 C28 H28 . . 119.3 ?
C27 C28 H28 . . 119.3 ?
C28 C29 C30 . . 120.9(8) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C29 C30 C31 . . 120.6(8) ?
C29 C30 H30 . . 119.7 ?
C31 C30 H30 . . 119.7 ?
C30 C31 C26 . . 117.0(7) ?
C30 C31 C35 . . 120.1(7) ?
C26 C31 C35 . . 122.9(7) ?
C27 C32 C33 . . 110.1(7) ?
C27 C32 C34 . . 111.2(7) ?
C33 C32 C34 . . 110.3(8) ?
C27 C32 H32 . . 108.4 ?
C33 C32 H32 . . 108.4 ?
C34 C32 H32 . . 108.4 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C31 . . 111.0(7) ?
C36 C35 C37 . . 110.1(9) ?
C31 C35 C37 . . 110.6(8) ?
C36 C35 H35 . . 108.4 ?
C31 C35 H35 . . 108.4 ?
C37 C35 H35 . . 108.4 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N42 C38 C39 . . 104.0(7) ?
N42 C38 Au2 . . 121.2(5) ?
C39 C38 Au2 . . 134.1(6) ?
C38 C39 N40 . . 105.8(7) ?
C38 C39 C43 . . 133.1(7) ?
N40 C39 C43 . . 120.9(6) ?
N44 C43 C48 . . 119.9(7) ?
N44 C43 C39 . . 118.7(7) ?
C48 C43 C39 . . 121.3(7) ?
N44 C45 C46 . . 123.1(8) ?
N44 C45 H45 . . 118.5 ?
C46 C45 H45 . . 118.5 ?
C47 C46 C45 . . 118.5(8) ?
C47 C46 H46 . . 120.7 ?
C45 C46 H46 . . 120.7 ?
C46 C47 C48 . . 119.1(8) ?
C46 C47 H47 . . 120.5 ?
C48 C47 H47 . . 120.5 ?
C47 C48 C43 . . 120.1(7) ?
C47 C48 H48 . . 120.0 ?
C43 C48 H48 . . 120.0 ?
C54 C49 C50 . . 124.6(7) ?
C54 C49 N40 . . 117.9(7) ?
C50 C49 N40 . . 117.4(7) ?
C51 C50 C49 . . 115.4(8) ?
C51 C50 C55 . . 121.1(8) ?
C49 C50 C55 . . 123.5(7) ?
C50 C51 C52 . . 121.8(9) ?
C50 C51 H51 . . 119.1 ?
C52 C51 H51 . . 119.1 ?
C53 C52 C51 . . 120.6(8) ?
C53 C52 H52 . . 119.7 ?
C51 C52 H52 . . 119.7 ?
C52 C53 C54 . . 121.3(9) ?
C52 C53 H53 . . 119.4 ?
C54 C53 H53 . . 119.4 ?
C49 C54 C53 . . 116.3(8) ?
C49 C54 C58 . . 125.3(7) ?
C53 C54 C58 . . 118.5(8) ?
C56 C55 C57 . . 111.2(9) ?
C56 C55 C50 . . 110.5(8) ?
C57 C55 C50 . . 112.0(8) ?
C56 C55 H55 . . 107.6 ?
C57 C55 H55 . . 107.6 ?
C50 C55 H55 . . 107.6 ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C55 C57 H57A . . 109.5 ?
C55 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C55 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C54 C58 C59 . . 110.7(8) ?
C54 C58 C60 . . 110.6(8) ?
C59 C58 C60 . . 110.9(8) ?
C54 C58 H58 . . 108.2 ?
C59 C58 H58 . . 108.2 ?
C60 C58 H58 . . 108.2 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
C58 C60 H60A . . 109.5 ?
C58 C60 H60B . . 109.5 ?
H60A C60 H60B . . 109.5 ?
C58 C60 H60C . . 109.5 ?
H60A C60 H60C . . 109.5 ?
H60B C60 H60C . . 109.5 ?
C66 C61 C62 . . 124.0(7) ?
C66 C61 N42 . . 118.4(7) ?
C62 C61 N42 . . 117.7(7) ?
C63 C62 C61 . . 116.7(8) ?
C63 C62 C67 . . 120.7(8) ?
C61 C62 C67 . . 122.6(7) ?
C62 C63 C64 . . 121.4(8) ?
C62 C63 H63 . . 119.3 ?
C64 C63 H63 . . 119.3 ?
C63 C64 C65 . . 120.4(8) ?
C63 C64 H64 . . 119.8 ?
C65 C64 H64 . . 119.8 ?
C64 C65 C66 . . 121.2(8) ?
C64 C65 H65 . . 119.4 ?
C66 C65 H65 . . 119.4 ?
C61 C66 C65 . . 116.3(7) ?
C61 C66 C70 . . 123.7(7) ?
C65 C66 C70 . . 120.0(8) ?
C62 C67 C68 . . 111.4(8) ?
C62 C67 C69 . . 108.8(7) ?
C68 C67 C69 . . 110.7(8) ?
C62 C67 H67 . . 108.6 ?
C68 C67 H67 . . 108.6 ?
C69 C67 H67 . . 108.6 ?
C67 C68 H68A . . 109.5 ?
C67 C68 H68B . . 109.5 ?
H68A C68 H68B . . 109.5 ?
C67 C68 H68C . . 109.5 ?
H68A C68 H68C . . 109.5 ?
H68B C68 H68C . . 109.5 ?
C67 C69 H69A . . 109.5 ?
C67 C69 H69B . . 109.5 ?
H69A C69 H69B . . 109.5 ?
C67 C69 H69C . . 109.5 ?
H69A C69 H69C . . 109.5 ?
H69B C69 H69C . . 109.5 ?
C66 C70 C72 . . 110.1(7) ?
C66 C70 C71 . . 110.5(7) ?
C72 C70 C71 . . 110.5(9) ?
C66 C70 H70 . . 108.5 ?
C72 C70 H70 . . 108.5 ?
C71 C70 H70 . . 108.5 ?
C70 C71 H71A . . 109.5 ?
C70 C71 H71B . . 109.5 ?
H71A C71 H71B . . 109.5 ?
C70 C71 H71C . . 109.5 ?
H71A C71 H71C . . 109.5 ?
H71B C71 H71C . . 109.5 ?
C70 C72 H72A . . 109.5 ?
C70 C72 H72B . . 109.5 ?
H72A C72 H72B . . 109.5 ?
C70 C72 H72C . . 109.5 ?
H72A C72 H72C . . 109.5 ?
H72B C72 H72C . . 109.5 ?
C2S O3S C4S . . 113.7(9) ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
O3S C2S C1S . . 111.3(10) ?
O3S C2S H2SA . . 109.4 ?
C1S C2S H2SA . . 109.4 ?
O3S C2S H2SB . . 109.4 ?
C1S C2S H2SB . . 109.4 ?
H2SA C2S H2SB . . 108.0 ?
O3S C4S C5S . . 111.6(9) ?
O3S C4S H4SA . . 109.3 ?
C5S C4S H4SA . . 109.3 ?
O3S C4S H4SB . . 109.3 ?
C5S C4S H4SB . . 109.3 ?
H4SA C4S H4SB . . 108.0 ?
C4S C5S H5SA . . 109.5 ?
C4S C5S H5SB . . 109.5 ?
H5SA C5S H5SB . . 109.5 ?
C4S C5S H5SC . . 109.5 ?
H5SA C5S H5SC . . 109.5 ?
H5SB C5S H5SC . . 109.5 ?
Cl3R C2R Cl1R . . 110.7(6) ?
Cl3R C2R H2RA . . 109.5 ?
Cl1R C2R H2RA . . 109.5 ?
Cl3R C2R H2RB . . 109.5 ?
Cl1R C2R H2RB . . 109.5 ?
H2RA C2R H2RB . . 108.1 ?
F4N Sb1N F7N . . 88.9(2) ?
F4N Sb1N F5N . . 91.1(3) ?
F7N Sb1N F5N . . 89.6(3) ?
F4N Sb1N F3N . . 90.5(3) ?
F7N Sb1N F3N . . 91.0(2) ?
F5N Sb1N F3N . . 178.3(3) ?
F4N Sb1N F6N . . 91.8(2) ?
F7N Sb1N F6N . . 179.2(3) ?
F5N Sb1N F6N . . 90.1(3) ?
F3N Sb1N F6N . . 89.3(3) ?
F4N Sb1N F2N . . 179.1(3) ?
F7N Sb1N F2N . . 90.6(2) ?
F5N Sb1N F2N . . 89.7(3) ?
F3N Sb1N F2N . . 88.7(3) ?
F6N Sb1N F2N . . 88.6(2) ?
F6M Sb1M F7M . . 179.3(3) ?
F6M Sb1M F3M . . 90.1(2) ?
F7M Sb1M F3M . . 89.7(2) ?
F6M Sb1M F4M . . 90.5(3) ?
F7M Sb1M F4M . . 90.1(3) ?
F3M Sb1M F4M . . 90.2(3) ?
F6M Sb1M F5M . . 90.2(3) ?
F7M Sb1M F5M . . 90.0(2) ?
F3M Sb1M F5M . . 179.7(3) ?
F4M Sb1M F5M . . 89.9(3) ?
F6M Sb1M F2M . . 89.6(3) ?
F7M Sb1M F2M . . 89.7(3) ?
F3M Sb1M F2M . . 90.4(2) ?
F4M Sb1M F2M . . 179.4(3) ?
F5M Sb1M F2M . . 89.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C3 . 1.988(8) ?
Au1 N44 . 2.078(6) ?
Au1 Au2 . 2.8212(4) ?
Au2 C38 . 1.990(8) ?
Au2 N9 . 2.069(6) ?
N5 N6 . 1.317(9) ?
N5 C4 . 1.395(10) ?
N5 C14 . 1.461(10) ?
N6 N7 . 1.323(9) ?
N7 C3 . 1.365(9) ?
N7 C26 . 1.455(10) ?
N9 C10 . 1.351(10) ?
N9 C8 . 1.357(9) ?
N40 N41 . 1.321(9) ?
N40 C39 . 1.394(9) ?
N40 C49 . 1.470(9) ?
N41 N42 . 1.325(9) ?
N42 C38 . 1.364(10) ?
N42 C61 . 1.456(10) ?
N44 C45 . 1.338(11) ?
N44 C43 . 1.356(10) ?
C3 C4 . 1.375(10) ?
C4 C8 . 1.462(11) ?
C8 C13 . 1.385(11) ?
C10 C11 . 1.374(11) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(12) ?
C11 H11 . 0.95 ?
C12 C13 . 1.394(11) ?
C12 H12 . 0.95 ?
C13 H13 . 0.95 ?
C14 C19 . 1.377(12) ?
C14 C15 . 1.407(12) ?
C15 C16 . 1.395(11) ?
C15 C20 . 1.509(13) ?
C16 C17 . 1.373(14) ?
C16 H16 . 0.95 ?
C17 C18 . 1.383(13) ?
C17 H17 . 0.95 ?
C18 C19 . 1.390(11) ?
C18 H18 . 0.95 ?
C19 C23 . 1.525(12) ?
C20 C22 . 1.522(13) ?
C20 C21 . 1.529(13) ?
C20 H20 . 1.0 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 C25 . 1.511(15) ?
C23 C24 . 1.519(15) ?
C23 H23 . 1.0 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.402(11) ?
C26 C31 . 1.402(11) ?
C27 C28 . 1.391(11) ?
C27 C32 . 1.523(12) ?
C28 C29 . 1.377(12) ?
C28 H28 . 0.95 ?
C29 C30 . 1.384(12) ?
C29 H29 . 0.95 ?
C30 C31 . 1.388(11) ?
C30 H30 . 0.95 ?
C31 C35 . 1.513(11) ?
C32 C33 . 1.529(12) ?
C32 C34 . 1.532(12) ?
C32 H32 . 1.0 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
C35 C36 . 1.500(13) ?
C35 C37 . 1.515(12) ?
C35 H35 . 1.0 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.379(10) ?
C39 C43 . 1.476(11) ?
C43 C48 . 1.390(11) ?
C45 C46 . 1.377(12) ?
C45 H45 . 0.95 ?
C46 C47 . 1.371(12) ?
C46 H46 . 0.95 ?
C47 C48 . 1.389(11) ?
C47 H47 . 0.95 ?
C48 H48 . 0.95 ?
C49 C54 . 1.392(12) ?
C49 C50 . 1.408(11) ?
C50 C51 . 1.383(11) ?
C50 C55 . 1.532(12) ?
C51 C52 . 1.386(13) ?
C51 H51 . 0.95 ?
C52 C53 . 1.366(13) ?
C52 H52 . 0.95 ?
C53 C54 . 1.393(11) ?
C53 H53 . 0.95 ?
C54 C58 . 1.524(12) ?
C55 C56 . 1.509(13) ?
C55 C57 . 1.518(13) ?
C55 H55 . 1.0 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 C59 . 1.524(12) ?
C58 C60 . 1.527(13) ?
C58 H58 . 1.0 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C60 H60A . 0.98 ?
C60 H60B . 0.98 ?
C60 H60C . 0.98 ?
C61 C66 . 1.393(12) ?
C61 C62 . 1.407(11) ?
C62 C63 . 1.375(12) ?
C62 C67 . 1.519(12) ?
C63 C64 . 1.383(13) ?
C63 H63 . 0.95 ?
C64 C65 . 1.385(12) ?
C64 H64 . 0.95 ?
C65 C66 . 1.395(11) ?
C65 H65 . 0.95 ?
C66 C70 . 1.514(11) ?
C67 C68 . 1.537(11) ?
C67 C69 . 1.552(13) ?
C67 H67 . 1.0 ?
C68 H68A . 0.98 ?
C68 H68B . 0.98 ?
C68 H68C . 0.98 ?
C69 H69A . 0.98 ?
C69 H69B . 0.98 ?
C69 H69C . 0.98 ?
C70 C72 . 1.516(12) ?
C70 C71 . 1.522(13) ?
C70 H70 . 1.0 ?
C71 H71A . 0.98 ?
C71 H71B . 0.98 ?
C71 H71C . 0.98 ?
C72 H72A . 0.98 ?
C72 H72B . 0.98 ?
C72 H72C . 0.98 ?
O3S C2S . 1.408(14) ?
O3S C4S . 1.408(13) ?
C1S C2S . 1.483(19) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C4S C5S . 1.525(17) ?
C4S H4SA . 0.99 ?
C4S H4SB . 0.99 ?
C5S H5SA . 0.98 ?
C5S H5SB . 0.98 ?
C5S H5SC . 0.98 ?
Cl1R C2R . 1.774(11) ?
Cl3R C2R . 1.736(11) ?
C2R H2RA . 0.99 ?
C2R H2RB . 0.99 ?
Sb1N F4N . 1.859(6) ?
Sb1N F7N . 1.864(5) ?
Sb1N F5N . 1.868(5) ?
Sb1N F3N . 1.873(5) ?
Sb1N F6N . 1.874(5) ?
Sb1N F2N . 1.877(5) ?
Sb1M F6M . 1.870(5) ?
Sb1M F7M . 1.872(5) ?
Sb1M F3M . 1.872(5) ?
Sb1M F4M . 1.872(5) ?
Sb1M F5M . 1.876(5) ?
Sb1M F2M . 1.888(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 N5 N6 N7 . . . . 0.3(8) ?
C14 N5 N6 N7 . . . . -175.6(6) ?
N5 N6 N7 C3 . . . . -1.0(9) ?
N5 N6 N7 C26 . . . . -178.3(6) ?
C39 N40 N41 N42 . . . . 0.0(8) ?
C49 N40 N41 N42 . . . . -178.5(6) ?
N40 N41 N42 C38 . . . . 0.6(8) ?
N40 N41 N42 C61 . . . . -171.2(6) ?
N6 N7 C3 C4 . . . . 1.2(9) ?
C26 N7 C3 C4 . . . . 178.2(7) ?
N6 N7 C3 Au1 . . . . -175.7(5) ?
C26 N7 C3 Au1 . . . . 1.3(11) ?
N7 C3 C4 N5 . . . . -0.9(8) ?
Au1 C3 C4 N5 . . . . 175.6(6) ?
N7 C3 C4 C8 . . . . -179.1(9) ?
Au1 C3 C4 C8 . . . . -2.6(15) ?
N6 N5 C4 C3 . . . . 0.4(9) ?
C14 N5 C4 C3 . . . . 175.5(8) ?
N6 N5 C4 C8 . . . . 178.9(7) ?
C14 N5 C4 C8 . . . . -6.0(13) ?
C10 N9 C8 C13 . . . . 3.1(12) ?
Au2 N9 C8 C13 . . . . -167.5(6) ?
C10 N9 C8 C4 . . . . -179.2(7) ?
Au2 N9 C8 C4 . . . . 10.3(11) ?
C3 C4 C8 N9 . . . . -35.9(14) ?
N5 C4 C8 N9 . . . . 146.1(7) ?
C3 C4 C8 C13 . . . . 141.8(9) ?
N5 C4 C8 C13 . . . . -36.1(11) ?
C8 N9 C10 C11 . . . . -1.4(13) ?
Au2 N9 C10 C11 . . . . 170.8(7) ?
N9 C10 C11 C12 . . . . -0.7(14) ?
C10 C11 C12 C13 . . . . 1.1(14) ?
N9 C8 C13 C12 . . . . -2.7(13) ?
C4 C8 C13 C12 . . . . 179.5(8) ?
C11 C12 C13 C8 . . . . 0.6(13) ?
N6 N5 C14 C19 . . . . 94.4(9) ?
C4 N5 C14 C19 . . . . -80.6(11) ?
N6 N5 C14 C15 . . . . -81.8(9) ?
C4 N5 C14 C15 . . . . 103.2(10) ?
C19 C14 C15 C16 . . . . -1.1(12) ?
N5 C14 C15 C16 . . . . 174.8(7) ?
C19 C14 C15 C20 . . . . -179.5(8) ?
N5 C14 C15 C20 . . . . -3.6(12) ?
C14 C15 C16 C17 . . . . 0.2(13) ?
C20 C15 C16 C17 . . . . 178.6(8) ?
C15 C16 C17 C18 . . . . 0.9(14) ?
C16 C17 C18 C19 . . . . -1.1(14) ?
C15 C14 C19 C18 . . . . 0.9(12) ?
N5 C14 C19 C18 . . . . -174.9(7) ?
C15 C14 C19 C23 . . . . 178.2(8) ?
N5 C14 C19 C23 . . . . 2.3(12) ?
C17 C18 C19 C14 . . . . 0.2(13) ?
C17 C18 C19 C23 . . . . -177.1(8) ?
C16 C15 C20 C22 . . . . -74.4(10) ?
C14 C15 C20 C22 . . . . 104.0(10) ?
C16 C15 C20 C21 . . . . 50.5(11) ?
C14 C15 C20 C21 . . . . -131.2(9) ?
C14 C19 C23 C25 . . . . 128.1(11) ?
C18 C19 C23 C25 . . . . -54.8(13) ?
C14 C19 C23 C24 . . . . -108.5(11) ?
C18 C19 C23 C24 . . . . 68.6(12) ?
N6 N7 C26 C27 . . . . 84.1(9) ?
C3 N7 C26 C27 . . . . -92.8(10) ?
N6 N7 C26 C31 . . . . -93.0(9) ?
C3 N7 C26 C31 . . . . 90.1(10) ?
C31 C26 C27 C28 . . . . -1.5(12) ?
N7 C26 C27 C28 . . . . -178.3(7) ?
C31 C26 C27 C32 . . . . -179.0(7) ?
N7 C26 C27 C32 . . . . 4.1(11) ?
C26 C27 C28 C29 . . . . 0.8(12) ?
C32 C27 C28 C29 . . . . 178.4(8) ?
C27 C28 C29 C30 . . . . -0.7(13) ?
C28 C29 C30 C31 . . . . 1.4(13) ?
C29 C30 C31 C26 . . . . -1.9(12) ?
C29 C30 C31 C35 . . . . 176.6(7) ?
C27 C26 C31 C30 . . . . 2.0(12) ?
N7 C26 C31 C30 . . . . 178.9(7) ?
C27 C26 C31 C35 . . . . -176.4(7) ?
N7 C26 C31 C35 . . . . 0.4(11) ?
C28 C27 C32 C33 . . . . -69.2(10) ?
C26 C27 C32 C33 . . . . 108.3(9) ?
C28 C27 C32 C34 . . . . 53.4(11) ?
C26 C27 C32 C34 . . . . -129.2(9) ?
C30 C31 C35 C36 . . . . -66.1(11) ?
C26 C31 C35 C36 . . . . 112.3(10) ?
C30 C31 C35 C37 . . . . 56.4(10) ?
C26 C31 C35 C37 . . . . -125.2(9) ?
N41 N42 C38 C39 . . . . -0.9(9) ?
C61 N42 C38 C39 . . . . 170.0(7) ?
N41 N42 C38 Au2 . . . . 170.4(5) ?
C61 N42 C38 Au2 . . . . -18.6(10) ?
N42 C38 C39 N40 . . . . 0.8(8) ?
Au2 C38 C39 N40 . . . . -168.8(6) ?
N42 C38 C39 C43 . . . . -173.7(8) ?
Au2 C38 C39 C43 . . . . 16.7(14) ?
N41 N40 C39 C38 . . . . -0.5(9) ?
C49 N40 C39 C38 . . . . 177.6(8) ?
N41 N40 C39 C43 . . . . 174.8(7) ?
C49 N40 C39 C43 . . . . -7.1(12) ?
C45 N44 C43 C48 . . . . -1.2(11) ?
Au1 N44 C43 C48 . . . . 179.8(5) ?
C45 N44 C43 C39 . . . . 176.3(7) ?
Au1 N44 C43 C39 . . . . -2.7(10) ?
C38 C39 C43 N44 . . . . -41.8(13) ?
N40 C39 C43 N44 . . . . 144.3(7) ?
C38 C39 C43 C48 . . . . 135.7(9) ?
N40 C39 C43 C48 . . . . -38.2(11) ?
C43 N44 C45 C46 . . . . 1.5(13) ?
Au1 N44 C45 C46 . . . . -179.4(7) ?
N44 C45 C46 C47 . . . . -0.3(14) ?
C45 C46 C47 C48 . . . . -1.1(13) ?
C46 C47 C48 C43 . . . . 1.3(13) ?
N44 C43 C48 C47 . . . . -0.2(12) ?
C39 C43 C48 C47 . . . . -177.7(7) ?
N41 N40 C49 C54 . . . . 117.4(8) ?
C39 N40 C49 C54 . . . . -60.7(12) ?
N41 N40 C49 C50 . . . . -61.5(10) ?
C39 N40 C49 C50 . . . . 120.4(9) ?
C54 C49 C50 C51 . . . . 1.0(13) ?
N40 C49 C50 C51 . . . . 179.8(7) ?
C54 C49 C50 C55 . . . . -178.9(8) ?
N40 C49 C50 C55 . . . . -0.1(12) ?
C49 C50 C51 C52 . . . . 0.6(13) ?
C55 C50 C51 C52 . . . . -179.5(9) ?
C50 C51 C52 C53 . . . . -1.6(15) ?
C51 C52 C53 C54 . . . . 1.2(14) ?
C50 C49 C54 C53 . . . . -1.4(13) ?
N40 C49 C54 C53 . . . . 179.8(7) ?
C50 C49 C54 C58 . . . . 177.7(8) ?
N40 C49 C54 C58 . . . . -1.1(12) ?
C52 C53 C54 C49 . . . . 0.2(13) ?
C52 C53 C54 C58 . . . . -178.9(9) ?
C51 C50 C55 C56 . . . . 103.4(10) ?
C49 C50 C55 C56 . . . . -76.7(11) ?
C51 C50 C55 C57 . . . . -21.2(13) ?
C49 C50 C55 C57 . . . . 158.7(10) ?
C49 C54 C58 C59 . . . . -116.7(9) ?
C53 C54 C58 C59 . . . . 62.4(11) ?
C49 C54 C58 C60 . . . . 120.0(9) ?
C53 C54 C58 C60 . . . . -60.9(11) ?
N41 N42 C61 C66 . . . . -92.8(8) ?
C38 N42 C61 C66 . . . . 96.5(9) ?
N41 N42 C61 C62 . . . . 86.7(9) ?
C38 N42 C61 C62 . . . . -84.1(9) ?
C66 C61 C62 C63 . . . . 1.4(12) ?
N42 C61 C62 C63 . . . . -178.0(7) ?
C66 C61 C62 C67 . . . . -177.3(8) ?
N42 C61 C62 C67 . . . . 3.3(11) ?
C61 C62 C63 C64 . . . . 0.5(12) ?
C67 C62 C63 C64 . . . . 179.2(8) ?
C62 C63 C64 C65 . . . . -1.3(13) ?
C63 C64 C65 C66 . . . . 0.3(12) ?
C62 C61 C66 C65 . . . . -2.3(12) ?
N42 C61 C66 C65 . . . . 177.1(7) ?
C62 C61 C66 C70 . . . . 177.9(7) ?
N42 C61 C66 C70 . . . . -2.7(11) ?
C64 C65 C66 C61 . . . . 1.4(11) ?
C64 C65 C66 C70 . . . . -178.8(7) ?
C63 C62 C67 C68 . . . . 55.3(11) ?
C61 C62 C67 C68 . . . . -126.0(8) ?
C63 C62 C67 C69 . . . . -67.0(10) ?
C61 C62 C67 C69 . . . . 111.7(9) ?
C61 C66 C70 C72 . . . . -120.4(9) ?
C65 C66 C70 C72 . . . . 59.8(10) ?
C61 C66 C70 C71 . . . . 117.2(10) ?
C65 C66 C70 C71 . . . . -62.6(11) ?
C4S O3S C2S C1S . . . . -178.2(11) ?
C2S O3S C4S C5S . . . . -177.7(9) ?
