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#$Date: 2023-09-05 21:45:33 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569579.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_1569579
loop_
_publ_author_name
'Rahman, Md. Mahbubur'
'Gao, Pengcheng'
'Zhao, Qun'
'Lalancette, Roger'
'Szostak, Roman'
'Szostak, Michal'
_publ_section_title
;
 [Au(Np#)Cl]: highly reactive and broadly applicable Au(i)--NHC catalysts
 for alkyne π-activation reactions
;
_journal_issue                   17
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5131
_journal_page_last               5139
_journal_paper_doi               10.1039/D3CY00717K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C101 H76 Au Cl N2, C H2 Cl2'
_chemical_formula_sum            'C102 H78 Au Cl3 N2'
_chemical_formula_weight         1634.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.843(1)
_cell_angle_beta                 101.967(1)
_cell_angle_gamma                101.976(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8807(2)
_cell_length_b                   19.9006(4)
_cell_length_c                   20.5724(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      2.20
_cell_volume                     3859.18(14)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43421
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        66.657
_diffrn_reflns_theta_max         66.657
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.000037(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0196P)²+4.3892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12738
_reflns_number_total             12981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00717k2.cif
_cod_data_source_block           190123RAL_ZQ_NP_IPr_Au_100K_0m_b
_cod_depositor_comments          'Adding full bibliography for 1569579.cif.'
_cod_original_cell_volume        3859.18(13)
_cod_database_code               1569579
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.295
_shelx_estimated_absorpt_t_max   0.545
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.13384(2) 0.19624(2) 0.21955(2) 0.01304(4) Uani 1 1 d . . . . .
Cl1 Cl 1.35363(6) 0.17369(3) 0.22725(3) 0.02574(12) Uani 1 1 d . . . . .
N1 N 0.88279(18) 0.21355(8) 0.27219(9) 0.0111(3) Uani 1 1 d . . . . .
N2 N 0.82790(18) 0.20285(8) 0.16520(8) 0.0115(3) Uani 1 1 d . . . . .
C1 C 0.9384(2) 0.20760(10) 0.21774(10) 0.0121(4) Uani 1 1 d . . . . .
C2 C 0.7386(2) 0.21164(10) 0.25333(11) 0.0132(4) Uani 1 1 d . . . . .
H2 H 0.676291 0.214559 0.282283 0.016 Uiso 1 1 calc R U . . .
C3 C 0.7040(2) 0.20491(10) 0.18648(11) 0.0135(4) Uani 1 1 d . . . . .
H3 H 0.612674 0.202107 0.159024 0.016 Uiso 1 1 calc R U . . .
C4 C 0.9668(2) 0.22458(10) 0.33947(10) 0.0114(4) Uani 1 1 d . . . . .
C5 C 1.0044(2) 0.29260(10) 0.37034(10) 0.0119(4) Uani 1 1 d . . . . .
C6 C 0.9653(2) 0.34950(11) 0.33729(11) 0.0137(4) Uani 1 1 d . . . . .
H6 H 0.911038 0.341966 0.292791 0.016 Uiso 1 1 calc R U . . .
C7 C 1.0037(2) 0.41505(11) 0.36777(11) 0.0170(4) Uani 1 1 d . . . . .
C8 C 1.0847(2) 0.42555(11) 0.43380(11) 0.0194(5) Uani 1 1 d . . . . .
H8 H 1.112128 0.470745 0.455361 0.023 Uiso 1 1 calc R U . . .
C9 C 1.1245(2) 0.37239(11) 0.46738(11) 0.0164(4) Uani 1 1 d . . . . .
H9 H 1.178007 0.381199 0.511994 0.020 Uiso 1 1 calc R U . . .
C10 C 1.0875(2) 0.30423(10) 0.43701(10) 0.0128(4) Uani 1 1 d . . . . .
C11 C 0.9540(2) 0.47414(11) 0.33108(11) 0.0193(5) Uani 1 1 d . . . . .
H11 H 0.931993 0.459358 0.282423 0.023 Uiso 1 1 calc R U . . .
C12 C 0.8171(3) 0.48685(11) 0.34690(12) 0.0217(5) Uani 1 1 d . . . . .
C13 C 0.7270(3) 0.51580(12) 0.29937(14) 0.0280(6) Uani 1 1 d . . . . .
H13 H 0.752082 0.526484 0.258146 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6028(3) 0.52896(13) 0.31167(16) 0.0366(7) Uani 1 1 d . . . . .
H14 H 0.543392 0.548640 0.278828 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5634(3) 0.51395(13) 0.37101(16) 0.0354(7) Uani 1 1 d . . . . .
H15 H 0.477897 0.523476 0.379220 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6502(3) 0.48480(14) 0.41853(15) 0.0331(6) Uani 1 1 d . . . . .
H16 H 0.623811 0.473902 0.459438 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7762(3) 0.47146(12) 0.40631(13) 0.0249(5) Uani 1 1 d . . . . .
H17 H 0.835000 0.451509 0.439184 0.030 Uiso 1 1 calc R U . . .
C18 C 1.0722(2) 0.53967(11) 0.34200(12) 0.0195(5) Uani 1 1 d . . . . .
C19 C 1.1557(3) 0.55336(12) 0.29531(13) 0.0258(5) Uani 1 1 d . . . . .
H19 H 1.135101 0.523517 0.255886 0.031 Uiso 1 1 calc R U . . .
C20 C 1.2687(3) 0.60989(13) 0.30534(14) 0.0313(6) Uani 1 1 d . . . . .
H20 H 1.323132 0.619245 0.272361 0.038 Uiso 1 1 calc R U . . .
C21 C 1.3021(3) 0.65277(13) 0.36348(15) 0.0322(6) Uani 1 1 d . . . . .
H21 H 1.381446 0.690617 0.371250 0.039 Uiso 1 1 calc R U . . .
C22 C 1.2192(3) 0.64002(12) 0.41002(13) 0.0288(6) Uani 1 1 d . . . . .
H22 H 1.241820 0.669394 0.449861 0.035 Uiso 1 1 calc R U . . .
C23 C 1.1027(3) 0.58447(11) 0.39917(12) 0.0232(5) Uani 1 1 d . . . . .
H23 H 1.044171 0.577199 0.430705 0.028 Uiso 1 1 calc R U . . .
C25 C 1.1345(2) 0.24812(11) 0.46901(10) 0.0129(4) Uani 1 1 d . . . . .
C26 C 1.2305(2) 0.26012(11) 0.53865(11) 0.0154(4) Uani 1 1 d . . . . .
H26 H 1.296503 0.305977 0.540490 0.019 Uiso 1 1 calc R U . . .
C27 C 1.1497(2) 0.26477(11) 0.59364(11) 0.0175(5) Uani 1 1 d . . . . .
C28 C 1.0087(3) 0.23199(12) 0.58725(12) 0.0215(5) Uani 1 1 d . . . . .
H28 H 0.957651 0.207199 0.546263 0.026 Uiso 1 1 calc R U . . .
C29 C 0.9407(3) 0.23483(14) 0.64000(13) 0.0293(6) Uani 1 1 d . . . . .
H29 H 0.844716 0.211229 0.635234 0.035 Uiso 1 1 calc R U . . .
C30 C 1.0135(3) 0.27211(13) 0.69918(13) 0.0337(6) Uani 1 1 d . . . . .
H30 H 0.967021 0.275103 0.734884 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1535(4) 0.30495(13) 0.70641(13) 0.0359(7) Uani 1 1 d . . . . .
H31 H 1.203911 0.330077 0.747331 0.043 Uiso 1 1 calc R U . . .
C32 C 1.2212(3) 0.30141(12) 0.65395(12) 0.0281(6) Uani 1 1 d . . . . .
H32 H 1.317758 0.324351 0.659360 0.034 Uiso 1 1 calc R U . . .
C33 C 1.3229(2) 0.20677(11) 0.54947(11) 0.0167(5) Uani 1 1 d . . . . .
C34 C 1.2970(2) 0.15212(11) 0.58860(12) 0.0197(5) Uani 1 1 d . . . . .
H34 H 1.223280 0.148466 0.612351 0.024 Uiso 1 1 calc R U . . .
C35 C 1.3791(3) 0.10244(12) 0.59317(14) 0.0267(6) Uani 1 1 d . . . . .
H35 H 1.360609 0.064846 0.619728 0.032 Uiso 1 1 calc R U . . .
C36 C 1.4861(3) 0.10788(14) 0.55938(16) 0.0371(7) Uani 1 1 d . . . . .
H36 H 1.540817 0.073635 0.562047 0.044 Uiso 1 1 calc R U . . .
C37 C 1.5152(3) 0.16341(14) 0.52114(15) 0.0344(6) Uani 1 1 d . . . . .
H37 H 1.590966 0.167730 0.498607 0.041 Uiso 1 1 calc R U . . .
C38 C 1.4332(2) 0.21205(13) 0.51621(13) 0.0253(5) Uani 1 1 d . . . . .
H38 H 1.452333 0.249653 0.489737 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0940(2) 0.18375(10) 0.43598(11) 0.0131(4) Uani 1 1 d . . . . .
H39 H 1.124915 0.146612 0.457992 0.016 Uiso 1 1 calc R U . . .
C40 C 1.0087(2) 0.17002(10) 0.37094(10) 0.0118(4) Uani 1 1 d . . . . .
C41 C 0.9620(2) 0.09726(10) 0.33660(10) 0.0128(4) Uani 1 1 d . . . . .
H41 H 0.988093 0.100461 0.292188 0.015 Uiso 1 1 calc R U . . .
C42 C 1.0418(2) 0.04694(10) 0.37314(11) 0.0144(4) Uani 1 1 d . . . . .
C43 C 1.1845(3) 0.05309(12) 0.37313(14) 0.0265(6) Uani 1 1 d . . . . .
H43 H 1.230477 0.087619 0.349318 0.032 Uiso 1 1 calc R U . . .
C44 C 1.2600(3) 0.00924(14) 0.40757(16) 0.0369(7) Uani 1 1 d . . . . .
H44 H 1.357894 0.014431 0.407960 0.044 Uiso 1 1 calc R U . . .
C45 C 1.1940(3) -0.04224(13) 0.44156(14) 0.0283(6) Uani 1 1 d . . . . .
H45 H 1.245936 -0.072688 0.464661 0.034 Uiso 1 1 calc R U . . .
C46 C 1.0534(3) -0.04874(12) 0.44149(12) 0.0228(5) Uani 1 1 d . . . . .
H46 H 1.007388 -0.083918 0.464629 0.027 Uiso 1 1 calc R U . . .
C47 C 0.9776(2) -0.00413(11) 0.40772(12) 0.0186(5) Uani 1 1 d . . . . .
H47 H 0.880225 -0.008822 0.408433 0.022 Uiso 1 1 calc R U . . .
C48 C 0.8016(2) 0.07287(10) 0.32245(11) 0.0151(4) Uani 1 1 d . . . . .
C49 C 0.7337(3) 0.02751(11) 0.26709(12) 0.0209(5) Uani 1 1 d . . . . .
H49 H 0.788160 0.010749 0.239829 0.025 Uiso 1 1 calc R U . . .
C50 C 0.5866(3) 0.00640(13) 0.25121(13) 0.0300(6) Uani 1 1 d . . . . .
H50 H 0.541304 -0.024951 0.213429 0.036 Uiso 1 1 calc R U . . .
C51 C 0.5061(3) 0.03082(13) 0.29012(14) 0.0300(6) Uani 1 1 d . . . . .
H51 H 0.405590 0.017105 0.278708 0.036 Uiso 1 1 calc R U . . .
C52 C 0.5728(3) 0.07531(12) 0.34574(14) 0.0261(5) Uani 1 1 d . . . . .
H52 H 0.517916 0.092215 0.372655 0.031 Uiso 1 1 calc R U . . .
C53 C 0.7192(2) 0.09542(11) 0.36249(12) 0.0188(5) Uani 1 1 d . . . . .
H53 H 0.764140 0.124865 0.401643 0.023 Uiso 1 1 calc R U . . .
C54 C 0.8449(2) 0.20814(11) 0.09758(10) 0.0120(4) Uani 1 1 d . . . . .
C55 C 0.8893(2) 0.27230(10) 0.07662(10) 0.0124(4) Uani 1 1 d . . . . .
C56 C 0.9025(2) 0.33765(10) 0.12067(11) 0.0133(4) Uani 1 1 d . . . . .
H56 H 0.900667 0.322274 0.166343 0.016 Uiso 1 1 calc R U . . .
C57 C 0.7714(2) 0.36822(10) 0.10008(11) 0.0146(4) Uani 1 1 d . . . . .
C58 C 0.7207(2) 0.38320(11) 0.03476(11) 0.0174(5) Uani 1 1 d . . . . .
H58 H 0.769422 0.374892 0.001094 0.021 Uiso 1 1 calc R U . . .
C59 C 0.6002(2) 0.41005(11) 0.01845(12) 0.0199(5) Uani 1 1 d . . . . .
H59 H 0.568455 0.421037 -0.025930 0.024 Uiso 1 1 calc R U . . .
C60 C 0.5261(2) 0.42088(11) 0.06663(13) 0.0236(5) Uani 1 1 d . . . . .
H60 H 0.442315 0.438205 0.055235 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5749(2) 0.40631(12) 0.13135(13) 0.0231(5) Uani 1 1 d . . . . .
H61 H 0.524910 0.413956 0.164676 0.028 Uiso 1 1 calc R U . . .
C62 C 0.6968(2) 0.38053(11) 0.14792(12) 0.0184(5) Uani 1 1 d . . . . .
H62 H 0.729795 0.371140 0.192728 0.022 Uiso 1 1 calc R U . . .
C63 C 1.0421(2) 0.39047(11) 0.12798(11) 0.0147(4) Uani 1 1 d . . . . .
C64 C 1.1520(2) 0.38805(11) 0.18193(12) 0.0187(5) Uani 1 1 d . . . . .
H64 H 1.140263 0.352075 0.210882 0.022 Uiso 1 1 calc R U . . .
C65 C 1.2783(2) 0.43727(12) 0.19418(12) 0.0229(5) Uani 1 1 d . . . . .
H65 H 1.351673 0.435099 0.231564 0.027 Uiso 1 1 calc R U . . .
C66 C 1.2974(2) 0.48950(12) 0.15195(13) 0.0244(5) Uani 1 1 d . . . . .
H66 H 1.383692 0.523312 0.160102 0.029 Uiso 1 1 calc R U . . .
C67 C 1.1899(3) 0.49193(13) 0.09788(14) 0.0276(6) Uani 1 1 d . . . . .
H67 H 1.202796 0.527377 0.068450 0.033 Uiso 1 1 calc R U . . .
C68 C 1.0631(2) 0.44316(12) 0.08603(13) 0.0237(5) Uani 1 1 d . . . . .
H68 H 0.989831 0.445822 0.048794 0.028 Uiso 1 1 calc R U . . .
C69 C 0.9130(2) 0.27590(11) 0.01094(11) 0.0140(4) Uani 1 1 d . . . . .
H69 H 0.953063 0.319383 -0.002625 0.017 Uiso 1 1 calc R U . . .
C70 C 0.8984(2) 0.22594(11) -0.10520(11) 0.0146(4) Uani 1 1 d . . . . .
H70 H 0.932008 0.184468 -0.118277 0.018 Uiso 1 1 calc R U . . .
C71 C 1.0124(2) 0.28872(11) -0.11114(10) 0.0163(4) Uani 1 1 d . . . . .
C72 C 0.9828(3) 0.35112(12) -0.13080(12) 0.0227(5) Uani 1 1 d . . . . .
H72 H 0.887148 0.355499 -0.143376 0.027 Uiso 1 1 calc R U . . .
C73 C 1.0925(3) 0.40742(12) -0.13224(13) 0.0297(6) Uani 1 1 d . . . . .
H73 H 1.071126 0.449918 -0.145812 0.036 Uiso 1 1 calc R U . . .
C74 C 1.2321(3) 0.40171(13) -0.11399(13) 0.0304(6) Uani 1 1 d . . . . .
H74 H 1.306835 0.440283 -0.114486 0.037 Uiso 1 1 calc R U . . .
C75 C 1.2624(3) 0.33946(13) -0.09502(12) 0.0269(5) Uani 1 1 d . . . . .
H75 H 1.358143 0.335204 -0.082676 0.032 Uiso 1 1 calc R U . . .
C76 C 1.1535(2) 0.28328(12) -0.09393(11) 0.0202(5) Uani 1 1 d . . . . .
H76 H 1.175334 0.240592 -0.081327 0.024 Uiso 1 1 calc R U . . .
C77 C 0.7559(2) 0.22353(11) -0.15271(11) 0.0178(5) Uani 1 1 d . . . . .
C78 C 0.6510(3) 0.25220(13) -0.13484(13) 0.0264(5) Uani 1 1 d . . . . .
H78 H 0.665070 0.272656 -0.090914 0.032 Uiso 1 1 calc R U . . .
C79 C 0.5250(3) 0.25125(15) -0.18085(14) 0.0338(6) Uani 1 1 d . . . . .
H79 H 0.453895 0.271153 -0.168176 0.041 Uiso 1 1 calc R U . . .
C80 C 0.5033(3) 0.22149(16) -0.24467(14) 0.0370(7) Uani 1 1 d . . . . .
H80 H 0.417876 0.221187 -0.276112 0.044 Uiso 1 1 calc R U . . .
C81 C 0.6064(3) 0.19216(16) -0.26263(13) 0.0369(7) Uani 1 1 d . . . . .
H81 H 0.591376 0.171115 -0.306394 0.044 Uiso 1 1 calc R U . . .
C82 C 0.7318(3) 0.19330(14) -0.21704(12) 0.0264(5) Uani 1 1 d . . . . .
H82 H 0.802280 0.173119 -0.229972 0.032 Uiso 1 1 calc R U . . .
C83 C 0.8807(2) 0.21930(11) -0.03364(11) 0.0136(4) Uani 1 1 d . . . . .
C84 C 0.8275(2) 0.15261(11) -0.01261(11) 0.0137(4) Uani 1 1 d . . . . .
C85 C 0.7904(2) 0.09115(11) -0.05514(11) 0.0174(5) Uani 1 1 d . . . . .
H85 H 0.791025 0.093855 -0.101096 0.021 Uiso 1 1 calc R U . . .
C86 C 0.7535(2) 0.02788(11) -0.03144(11) 0.0189(5) Uani 1 1 d . . . . .
H86 H 0.729901 -0.012388 -0.061167 0.023 Uiso 1 1 calc R U . . .
C87 C 0.7501(2) 0.02148(11) 0.03672(11) 0.0169(4) Uani 1 1 d . . . . .
C88 C 0.7762(2) 0.08072(11) 0.07753(11) 0.0151(4) Uani 1 1 d . . . . .
H88 H 0.767881 0.077258 0.122554 0.018 Uiso 1 1 calc R U . . .
C89 C 0.8150(2) 0.14682(10) 0.05473(11) 0.0128(4) Uani 1 1 d . . . . .
C91 C 0.7184(3) -0.04836(11) 0.06598(12) 0.0196(5) Uani 1 1 d . . . . .
H91 H 0.627194 -0.051609 0.080759 0.024 Uiso 1 1 calc R U . . .
C92 C 0.8304(3) -0.05517(12) 0.12795(12) 0.0253(5) Uani 1 1 d . . . . .
C93 C 0.7929(4) -0.10703(13) 0.16922(13) 0.0409(8) Uani 1 1 d . . . . .
H93 H 0.700430 -0.135835 0.158415 0.049 Uiso 1 1 calc R U . . .
C94 C 0.8878(5) -0.11701(15) 0.22528(15) 0.0555(11) Uani 1 1 d . . . . .
H94 H 0.860728 -0.153000 0.252357 0.067 Uiso 1 1 calc R U . . .
C95 C 1.0212(5) -0.07537(17) 0.24242(15) 0.0535(10) Uani 1 1 d . . . . .
H95 H 1.085282 -0.081527 0.281974 0.064 Uiso 1 1 calc R U . . .
C96 C 1.0621(4) -0.02422(16) 0.20164(14) 0.0415(8) Uani 1 1 d . . . . .
H96 H 1.154944 0.004201 0.212783 0.050 Uiso 1 1 calc R U . . .
C97 C 0.9664(3) -0.01460(13) 0.14411(12) 0.0281(6) Uani 1 1 d . . . . .
H97 H 0.994992 0.020003 0.115948 0.034 Uiso 1 1 calc R U . . .
C98 C 0.6977(2) -0.11089(11) 0.01779(11) 0.0175(5) Uani 1 1 d . . . . .
C99 C 0.8084(2) -0.12339(11) -0.01009(11) 0.0183(5) Uani 1 1 d . . . . .
H99 H 0.896350 -0.090783 -0.000863 0.022 Uiso 1 1 calc R U . . .
C100 C 0.7921(3) -0.18229(12) -0.05080(12) 0.0235(5) Uani 1 1 d . . . . .
H100 H 0.867936 -0.189443 -0.070085 0.028 Uiso 1 1 calc R U . . .
C101 C 0.6657(3) -0.23088(12) -0.06355(12) 0.0283(6) Uani 1 1 d . . . . .
H101 H 0.654587 -0.271527 -0.091437 0.034 Uiso 1 1 calc R U . . .
C102 C 0.5558(3) -0.22013(12) -0.03562(13) 0.0307(6) Uani 1 1 d . . . . .
H102 H 0.469610 -0.253931 -0.043572 0.037 Uiso 1 1 calc R U . . .
C103 C 0.5706(3) -0.15997(12) 0.00417(13) 0.0250(5) Uani 1 1 d . . . . .
H103 H 0.493407 -0.152387 0.022142 0.030 Uiso 1 1 calc R U . . .
Cl3 Cl 0.35728(7) 0.33199(4) 0.35964(4) 0.04206(17) Uani 1 1 d . . . . .
Cl4 Cl 0.62884(7) 0.28971(3) 0.39207(3) 0.03425(14) Uani 1 1 d . . . . .
C206 C 0.5111(3) 0.32435(14) 0.33180(14) 0.0316(6) Uani 1 1 d . . . . .
H20C H 0.560366 0.370319 0.322135 0.038 Uiso 1 1 calc R U . . .
H20D H 0.483630 0.294106 0.289915 0.038 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Cl1 174.31(6) . . ?
C1 N1 C2 110.59(17) . . ?
C1 N1 C4 123.35(17) . . ?
C2 N1 C4 125.95(17) . . ?
C1 N2 C3 110.93(17) . . ?
C1 N2 C54 122.96(17) . . ?
C3 N2 C54 125.15(17) . . ?
N2 C1 N1 104.78(17) . . ?
N2 C1 Au1 129.50(15) . . ?
N1 C1 Au1 125.27(15) . . ?
C3 C2 N1 107.05(18) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.64(18) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C40 C4 C5 122.50(19) . . ?
C40 C4 N1 119.71(18) . . ?
C5 C4 N1 117.78(17) . . ?
C4 C5 C6 122.72(19) . . ?
C4 C5 C10 118.35(18) . . ?
C6 C5 C10 118.92(19) . . ?
C7 C6 C5 121.91(19) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 118.46(19) . . ?
C6 C7 C11 119.93(19) . . ?
C8 C7 C11 121.57(19) . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C25 122.86(19) . . ?
C9 C10 C5 117.88(19) . . ?
C25 C10 C5 119.21(19) . . ?
C12 C11 C7 112.40(19) . . ?
C12 C11 C18 112.74(18) . . ?
C7 C11 C18 111.69(18) . . ?
C12 C11 H11 106.5 . . ?
C7 C11 H11 106.5 . . ?
C18 C11 H11 106.5 . . ?
C17 C12 C13 117.8(2) . . ?
C17 C12 C11 123.4(2) . . ?
C13 C12 C11 118.7(2) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 121.1(2) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C23 118.8(2) . . ?
C19 C18 C11 119.4(2) . . ?
C23 C18 C11 121.8(2) . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 119.9(2) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C39 C25 C10 119.09(19) . . ?
C39 C25 C26 120.75(18) . . ?
C10 C25 C26 120.15(18) . . ?
C27 C26 C25 113.00(18) . . ?
C27 C26 C33 112.89(18) . . ?
C25 C26 C33 110.73(17) . . ?
C27 C26 H26 106.6 . . ?
C25 C26 H26 106.6 . . ?
C33 C26 H26 106.6 . . ?
C28 C27 C32 118.1(2) . . ?
C28 C27 C26 123.0(2) . . ?
C32 C27 C26 118.9(2) . . ?
C27 C28 C29 121.1(2) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.1(2) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C34 C33 C38 119.1(2) . . ?
C34 C33 C26 122.6(2) . . ?
C38 C33 C26 118.2(2) . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.3(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C33 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C25 C39 C40 123.21(19) . . ?
C25 C39 H39 118.4 . . ?
C40 C39 H39 118.4 . . ?
C4 C40 C39 117.59(19) . . ?
C4 C40 C41 120.72(18) . . ?
C39 C40 C41 121.69(18) . . ?
C48 C41 C42 113.84(17) . . ?
C48 C41 C40 111.03(17) . . ?
C42 C41 C40 112.64(17) . . ?
C48 C41 H41 106.2 . . ?
C42 C41 H41 106.2 . . ?
C40 C41 H41 106.2 . . ?
C47 C42 C43 118.5(2) . . ?
C47 C42 C41 122.02(19) . . ?
C43 C42 C41 119.42(19) . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.3(2) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 120.9(2) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C53 118.5(2) . . ?
C49 C48 C41 119.1(2) . . ?
C53 C48 C41 122.37(19) . . ?
C48 C49 C50 120.5(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 120.3(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 119.5(2) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C48 120.7(2) . . ?
C52 C53 H53 119.7 . . ?
C48 C53 H53 119.7 . . ?
C55 C54 C89 122.28(19) . . ?
C55 C54 N2 118.82(18) . . ?
C89 C54 N2 118.91(18) . . ?
C54 C55 C69 117.74(19) . . ?
C54 C55 C56 121.06(19) . . ?
C69 C55 C56 121.06(18) . . ?
C63 C56 C55 114.89(17) . . ?
C63 C56 C57 113.43(17) . . ?
C55 C56 C57 110.70(17) . . ?
C63 C56 H56 105.6 . . ?
C55 C56 H56 105.6 . . ?
C57 C56 H56 105.6 . . ?
C62 C57 C58 118.0(2) . . ?
C62 C57 C56 118.9(2) . . ?
C58 C57 C56 123.1(2) . . ?
C59 C58 C57 120.9(2) . . ?
C59 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C60 C59 C58 120.2(2) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 119.5(2) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 120.3(2) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C61 C62 C57 121.1(2) . . ?
C61 C62 H62 119.4 . . ?
C57 C62 H62 119.4 . . ?
C68 C63 C64 118.0(2) . . ?
C68 C63 C56 123.72(19) . . ?
C64 C63 C56 118.13(19) . . ?
C65 C64 C63 121.2(2) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C67 C66 C65 119.3(2) . . ?
C67 C66 H66 120.4 . . ?
C65 C66 H66 120.4 . . ?
C66 C67 C68 120.7(2) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C63 120.8(2) . . ?
C67 C68 H68 119.6 . . ?
C63 C68 H68 119.6 . . ?
C83 C69 C55 122.74(19) . . ?
C83 C69 H69 118.6 . . ?
C55 C69 H69 118.6 . . ?
C83 C70 C71 112.06(17) . . ?
C83 C70 C77 110.94(18) . . ?
C71 C70 C77 113.18(17) . . ?
C83 C70 H70 106.7 . . ?
C71 C70 H70 106.7 . . ?
C77 C70 H70 106.7 . . ?
C72 C71 C76 118.7(2) . . ?
C72 C71 C70 123.4(2) . . ?
C76 C71 C70 117.9(2) . . ?
C71 C72 C73 120.5(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.3(2) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.5(2) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C76 120.3(2) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C75 C76 C71 120.7(2) . . ?
C75 C76 H76 119.6 . . ?
C71 C76 H76 119.6 . . ?
C78 C77 C82 118.5(2) . . ?
C78 C77 C70 122.7(2) . . ?
C82 C77 C70 118.8(2) . . ?
C77 C78 C79 120.6(2) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C80 C79 C78 120.1(3) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C79 C80 C81 119.7(2) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C82 120.2(3) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C81 C82 C77 120.9(3) . . ?
C81 C82 H82 119.5 . . ?
C77 C82 H82 119.5 . . ?
C69 C83 C84 119.2(2) . . ?
C69 C83 C70 121.19(19) . . ?
C84 C83 C70 119.59(18) . . ?
C85 C84 C89 117.53(19) . . ?
C85 C84 C83 123.4(2) . . ?
C89 C84 C83 119.06(19) . . ?
C86 C85 C84 121.5(2) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C85 C86 C87 121.2(2) . . ?
C85 C86 H86 119.4 . . ?
C87 C86 H86 119.4 . . ?
C88 C87 C86 118.0(2) . . ?
C88 C87 C91 119.2(2) . . ?
C86 C87 C91 122.7(2) . . ?
C87 C88 C89 122.1(2) . . ?
C87 C88 H88 118.9 . . ?
C89 C88 H88 118.9 . . ?
C88 C89 C84 119.41(19) . . ?
C88 C89 C54 121.99(19) . . ?
C84 C89 C54 118.59(18) . . ?
C98 C91 C87 115.43(19) . . ?
C98 C91 C92 107.84(18) . . ?
C87 C91 C92 113.16(19) . . ?
C98 C91 H91 106.6 . . ?
C87 C91 H91 106.6 . . ?
C92 C91 H91 106.6 . . ?
C97 C92 C93 118.4(3) . . ?
C97 C92 C91 124.1(2) . . ?
C93 C92 C91 117.4(2) . . ?
C94 C93 C92 121.0(3) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C95 C94 C93 120.5(3) . . ?
C95 C94 H94 119.7 . . ?
C93 C94 H94 119.7 . . ?
C94 C95 C96 119.7(3) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C95 C96 C97 119.9(3) . . ?
C95 C96 H96 120.1 . . ?
C97 C96 H96 120.1 . . ?
C92 C97 C96 120.5(3) . . ?
C92 C97 H97 119.8 . . ?
C96 C97 H97 119.8 . . ?
C103 C98 C99 118.2(2) . . ?
C103 C98 C91 120.5(2) . . ?
C99 C98 C91 121.1(2) . . ?
C100 C99 C98 121.2(2) . . ?
C100 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C99 C100 C101 120.1(2) . . ?
C99 C100 H100 120.0 . . ?
C101 C100 H100 120.0 . . ?
C102 C101 C100 119.7(2) . . ?
C102 C101 H101 120.1 . . ?
C100 C101 H101 120.1 . . ?
C101 C102 C103 120.4(2) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C98 C103 C102 120.4(2) . . ?
C98 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
Cl3 C206 Cl4 111.67(15) . . ?
Cl3 C206 H20C 109.3 . . ?
Cl4 C206 H20C 109.3 . . ?
Cl3 C206 H20D 109.3 . . ?
Cl4 C206 H20D 109.3 . . ?
H20C C206 H20D 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.984(2) . ?
Au1 Cl1 2.2823(5) . ?
N1 C1 1.358(3) . ?
N1 C2 1.389(3) . ?
N1 C4 1.443(3) . ?
N2 C1 1.353(3) . ?
N2 C3 1.390(3) . ?
N2 C54 1.440(3) . ?
C2 C3 1.342(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C40 1.375(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.420(3) . ?
C5 C10 1.429(3) . ?
C6 C7 1.372(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(3) . ?
C7 C11 1.529(3) . ?
C8 C9 1.363(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 C25 1.425(3) . ?
C11 C12 1.523(3) . ?
C11 C18 1.535(3) . ?
C11 H11 1.0000 . ?
C12 C17 1.389(4) . ?
C12 C13 1.403(3) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(4) . ?
C18 C23 1.394(3) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C39 1.372(3) . ?
C25 C26 1.526(3) . ?
C26 C27 1.524(3) . ?
C26 C33 1.531(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.388(3) . ?
C27 C32 1.391(3) . ?
C28 C29 1.396(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 C38 1.390(3) . ?
C34 C35 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.410(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.527(3) . ?
C41 C48 1.521(3) . ?
C41 C42 1.523(3) . ?
C41 H41 1.0000 . ?
C42 C47 1.382(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.382(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.368(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.388(3) . ?
C48 C53 1.395(3) . ?
C49 C50 1.392(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.375(3) . ?
C54 C89 1.424(3) . ?
C55 C69 1.420(3) . ?
C55 C56 1.528(3) . ?
C56 C63 1.527(3) . ?
C56 C57 1.531(3) . ?
C56 H56 1.0000 . ?
C57 C62 1.390(3) . ?
C57 C58 1.398(3) . ?
C58 C59 1.387(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.381(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.388(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.389(3) . ?
C63 C64 1.392(3) . ?
C64 C65 1.389(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.384(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.387(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C83 1.369(3) . ?
C69 H69 0.9500 . ?
C70 C83 1.525(3) . ?
C70 C71 1.525(3) . ?
C70 C77 1.529(3) . ?
C70 H70 1.0000 . ?
C71 C72 1.387(3) . ?
C71 C76 1.394(3) . ?
C72 C73 1.393(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.383(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.383(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.385(3) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.388(3) . ?
C77 C82 1.389(3) . ?
C78 C79 1.395(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(4) . ?
C79 H79 0.9500 . ?
C80 C81 1.380(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.386(4) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.437(3) . ?
C84 C85 1.417(3) . ?
C84 C89 1.423(3) . ?
C85 C86 1.370(3) . ?
C85 H85 0.9500 . ?
C86 C87 1.419(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.372(3) . ?
C87 C91 1.531(3) . ?
C88 C89 1.415(3) . ?
C88 H88 0.9500 . ?
C91 C98 1.518(3) . ?
C91 C92 1.535(3) . ?
C91 H91 1.0000 . ?
C92 C97 1.384(4) . ?
C92 C93 1.397(4) . ?
C93 C94 1.376(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.373(6) . ?
C94 H94 0.9500 . ?
C95 C96 1.389(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.399(4) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C103 1.392(3) . ?
C98 C99 1.396(3) . ?
C99 C100 1.380(3) . ?
C99 H99 0.9500 . ?
C100 C101 1.382(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.379(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.393(4) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
Cl3 C206 1.765(3) . ?
Cl4 C206 1.776(3) . ?
C206 H20C 0.9900 . ?
C206 H20D 0.9900 . ?
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
C3 N2 C1 N1 -0.7(2) . . . . ?
C54 N2 C1 N1 168.54(17) . . . . ?
C3 N2 C1 Au1 171.69(14) . . . . ?
C54 N2 C1 Au1 -19.0(3) . . . . ?
C2 N1 C1 N2 0.7(2) . . . . ?
C4 N1 C1 N2 -175.75(17) . . . . ?
C2 N1 C1 Au1 -172.15(14) . . . . ?
C4 N1 C1 Au1 11.4(3) . . . . ?
C1 N1 C2 C3 -0.4(2) . . . . ?
C4 N1 C2 C3 175.93(18) . . . . ?
N1 C2 C3 N2 -0.1(2) . . . . ?
C1 N2 C3 C2 0.5(2) . . . . ?
C54 N2 C3 C2 -168.48(18) . . . . ?
C1 N1 C4 C40 -79.0(2) . . . . ?
C2 N1 C4 C40 105.1(2) . . . . ?
C1 N1 C4 C5 100.3(2) . . . . ?
C2 N1 C4 C5 -75.6(3) . . . . ?
C40 C4 C5 C6 177.9(2) . . . . ?
N1 C4 C5 C6 -1.4(3) . . . . ?
C40 C4 C5 C10 -0.8(3) . . . . ?
N1 C4 C5 C10 179.96(17) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C10 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C7 C11 -177.5(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C11 C7 C8 C9 177.5(2) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C25 176.0(2) . . . . ?
C8 C9 C10 C5 -1.3(3) . . . . ?
C4 C5 C10 C9 -179.99(19) . . . . ?
C6 C5 C10 C9 1.3(3) . . . . ?
C4 C5 C10 C25 2.6(3) . . . . ?
C6 C5 C10 C25 -176.15(19) . . . . ?
C6 C7 C11 C12 93.5(3) . . . . ?
C8 C7 C11 C12 -84.2(3) . . . . ?
C6 C7 C11 C18 -138.6(2) . . . . ?
C8 C7 C11 C18 43.7(3) . . . . ?
C7 C11 C12 C17 27.3(3) . . . . ?
C18 C11 C12 C17 -100.0(2) . . . . ?
C7 C11 C12 C13 -152.9(2) . . . . ?
C18 C11 C12 C13 79.8(3) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C14 -179.3(2) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C13 C12 C17 C16 -0.5(3) . . . . ?
C11 C12 C17 C16 179.4(2) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C12 C11 C18 C19 -137.1(2) . . . . ?
C7 C11 C18 C19 95.2(2) . . . . ?
C12 C11 C18 C23 45.9(3) . . . . ?
C7 C11 C18 C23 -81.8(3) . . . . ?
C23 C18 C19 C20 0.8(3) . . . . ?
C11 C18 C19 C20 -176.2(2) . . . . ?
C18 C19 C20 C21 1.7(4) . . . . ?
C19 C20 C21 C22 -2.2(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C19 C18 C23 C22 -2.9(3) . . . . ?
C11 C18 C23 C22 174.1(2) . . . . ?
C21 C22 C23 C18 2.4(4) . . . . ?
C9 C10 C25 C39 -179.9(2) . . . . ?
C5 C10 C25 C39 -2.6(3) . . . . ?
C9 C10 C25 C26 -0.8(3) . . . . ?
C5 C10 C25 C26 176.47(18) . . . . ?
C39 C25 C26 C27 -101.3(2) . . . . ?
C10 C25 C26 C27 79.7(2) . . . . ?
C39 C25 C26 C33 26.5(3) . . . . ?
C10 C25 C26 C33 -152.57(19) . . . . ?
C25 C26 C27 C28 27.8(3) . . . . ?
C33 C26 C27 C28 -98.9(2) . . . . ?
C25 C26 C27 C32 -154.6(2) . . . . ?
C33 C26 C27 C32 78.8(2) . . . . ?
C32 C27 C28 C29 -0.8(3) . . . . ?
C26 C27 C28 C29 176.9(2) . . . . ?
C27 C28 C29 C30 1.5(4) . . . . ?
C28 C29 C30 C31 -1.5(4) . . . . ?
C29 C30 C31 C32 0.8(4) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C28 C27 C32 C31 0.2(4) . . . . ?
C26 C27 C32 C31 -177.6(2) . . . . ?
C27 C26 C33 C34 22.7(3) . . . . ?
C25 C26 C33 C34 -105.1(2) . . . . ?
C27 C26 C33 C38 -160.2(2) . . . . ?
C25 C26 C33 C38 72.0(2) . . . . ?
C38 C33 C34 C35 -1.4(3) . . . . ?
C26 C33 C34 C35 175.8(2) . . . . ?
C33 C34 C35 C36 0.5(4) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C35 C36 C37 C38 -1.5(4) . . . . ?
C36 C37 C38 C33 0.7(4) . . . . ?
C34 C33 C38 C37 0.8(4) . . . . ?
C26 C33 C38 C37 -176.5(2) . . . . ?
C10 C25 C39 C40 0.8(3) . . . . ?
C26 C25 C39 C40 -178.23(19) . . . . ?
C5 C4 C40 C39 -0.9(3) . . . . ?
N1 C4 C40 C39 178.27(18) . . . . ?
C5 C4 C40 C41 178.10(18) . . . . ?
N1 C4 C40 C41 -2.7(3) . . . . ?
C25 C39 C40 C4 1.0(3) . . . . ?
C25 C39 C40 C41 -178.06(19) . . . . ?
C4 C40 C41 C48 -62.3(3) . . . . ?
C39 C40 C41 C48 116.7(2) . . . . ?
C4 C40 C41 C42 168.66(19) . . . . ?
C39 C40 C41 C42 -12.3(3) . . . . ?
C48 C41 C42 C47 -18.9(3) . . . . ?
C40 C41 C42 C47 108.7(2) . . . . ?
C48 C41 C42 C43 162.5(2) . . . . ?
C40 C41 C42 C43 -69.9(3) . . . . ?
C47 C42 C43 C44 -0.6(4) . . . . ?
C41 C42 C43 C44 178.1(2) . . . . ?
C42 C43 C44 C45 1.2(5) . . . . ?
C43 C44 C45 C46 -0.9(5) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C43 C42 C47 C46 -0.4(3) . . . . ?
C41 C42 C47 C46 -179.0(2) . . . . ?
C45 C46 C47 C42 0.7(4) . . . . ?
C42 C41 C48 C49 -82.5(2) . . . . ?
C40 C41 C48 C49 149.07(19) . . . . ?
C42 C41 C48 C53 98.6(2) . . . . ?
C40 C41 C48 C53 -29.7(3) . . . . ?
C53 C48 C49 C50 1.5(3) . . . . ?
C41 C48 C49 C50 -177.4(2) . . . . ?
C48 C49 C50 C51 0.5(4) . . . . ?
C49 C50 C51 C52 -1.3(4) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C51 C52 C53 C48 2.0(3) . . . . ?
C49 C48 C53 C52 -2.7(3) . . . . ?
C41 C48 C53 C52 176.1(2) . . . . ?
C1 N2 C54 C55 -78.2(2) . . . . ?
C3 N2 C54 C55 89.5(2) . . . . ?
C1 N2 C54 C89 101.9(2) . . . . ?
C3 N2 C54 C89 -90.4(2) . . . . ?
C89 C54 C55 C69 -3.6(3) . . . . ?
N2 C54 C55 C69 176.48(18) . . . . ?
C89 C54 C55 C56 172.13(18) . . . . ?
N2 C54 C55 C56 -7.8(3) . . . . ?
C54 C55 C56 C63 131.6(2) . . . . ?
C69 C55 C56 C63 -52.8(3) . . . . ?
C54 C55 C56 C57 -98.3(2) . . . . ?
C69 C55 C56 C57 77.3(2) . . . . ?
C63 C56 C57 C62 -103.7(2) . . . . ?
C55 C56 C57 C62 125.4(2) . . . . ?
C63 C56 C57 C58 77.6(2) . . . . ?
C55 C56 C57 C58 -53.2(3) . . . . ?
C62 C57 C58 C59 0.5(3) . . . . ?
C56 C57 C58 C59 179.13(19) . . . . ?
C57 C58 C59 C60 -1.6(3) . . . . ?
C58 C59 C60 C61 1.5(3) . . . . ?
C59 C60 C61 C62 -0.5(3) . . . . ?
C60 C61 C62 C57 -0.6(3) . . . . ?
C58 C57 C62 C61 0.6(3) . . . . ?
C56 C57 C62 C61 -178.1(2) . . . . ?
C55 C56 C63 C68 90.6(3) . . . . ?
C57 C56 C63 C68 -38.1(3) . . . . ?
C55 C56 C63 C64 -93.1(2) . . . . ?
C57 C56 C63 C64 138.2(2) . . . . ?
C68 C63 C64 C65 0.9(3) . . . . ?
C56 C63 C64 C65 -175.6(2) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C64 C65 C66 C67 0.0(4) . . . . ?
C65 C66 C67 C68 0.7(4) . . . . ?
C66 C67 C68 C63 -0.6(4) . . . . ?
C64 C63 C68 C67 -0.2(4) . . . . ?
C56 C63 C68 C67 176.1(2) . . . . ?
C54 C55 C69 C83 6.5(3) . . . . ?
C56 C55 C69 C83 -169.30(19) . . . . ?
C83 C70 C71 C72 -97.7(2) . . . . ?
C77 C70 C71 C72 28.7(3) . . . . ?
C83 C70 C71 C76 80.4(2) . . . . ?
C77 C70 C71 C76 -153.3(2) . . . . ?
C76 C71 C72 C73 -1.0(3) . . . . ?
C70 C71 C72 C73 177.0(2) . . . . ?
C71 C72 C73 C74 -0.1(4) . . . . ?
C72 C73 C74 C75 0.7(4) . . . . ?
C73 C74 C75 C76 -0.3(4) . . . . ?
C74 C75 C76 C71 -0.7(4) . . . . ?
C72 C71 C76 C75 1.4(3) . . . . ?
C70 C71 C76 C75 -176.8(2) . . . . ?
C83 C70 C77 C78 35.6(3) . . . . ?
C71 C70 C77 C78 -91.4(3) . . . . ?
C83 C70 C77 C82 -146.4(2) . . . . ?
C71 C70 C77 C82 86.7(3) . . . . ?
C82 C77 C78 C79 -0.7(4) . . . . ?
C70 C77 C78 C79 177.3(2) . . . . ?
C77 C78 C79 C80 0.2(4) . . . . ?
C78 C79 C80 C81 0.5(4) . . . . ?
C79 C80 C81 C82 -0.8(4) . . . . ?
C80 C81 C82 C77 0.3(4) . . . . ?
C78 C77 C82 C81 0.5(4) . . . . ?
C70 C77 C82 C81 -177.6(2) . . . . ?
C55 C69 C83 C84 -3.5(3) . . . . ?
C55 C69 C83 C70 175.83(19) . . . . ?
C71 C70 C83 C69 26.8(3) . . . . ?
C77 C70 C83 C69 -100.7(2) . . . . ?
C71 C70 C83 C84 -153.86(19) . . . . ?
C77 C70 C83 C84 78.6(2) . . . . ?
C69 C83 C84 C85 179.6(2) . . . . ?
C70 C83 C84 C85 0.3(3) . . . . ?
C69 C83 C84 C89 -2.3(3) . . . . ?
C70 C83 C84 C89 178.36(18) . . . . ?
C89 C84 C85 C86 -4.6(3) . . . . ?
C83 C84 C85 C86 173.4(2) . . . . ?
C84 C85 C86 C87 0.5(3) . . . . ?
C85 C86 C87 C88 4.0(3) . . . . ?
C85 C86 C87 C91 -176.1(2) . . . . ?
C86 C87 C88 C89 -4.2(3) . . . . ?
C91 C87 C88 C89 175.9(2) . . . . ?
C87 C88 C89 C84 0.1(3) . . . . ?
C87 C88 C89 C54 -178.6(2) . . . . ?
C85 C84 C89 C88 4.3(3) . . . . ?
C83 C84 C89 C88 -173.81(19) . . . . ?
C85 C84 C89 C54 -176.92(19) . . . . ?
C83 C84 C89 C54 4.9(3) . . . . ?
C55 C54 C89 C88 176.8(2) . . . . ?
N2 C54 C89 C88 -3.3(3) . . . . ?
C55 C54 C89 C84 -1.9(3) . . . . ?
N2 C54 C89 C84 177.97(18) . . . . ?
C88 C87 C91 C98 -177.3(2) . . . . ?
C86 C87 C91 C98 2.8(3) . . . . ?
C88 C87 C91 C92 -52.4(3) . . . . ?
C86 C87 C91 C92 127.7(2) . . . . ?
C98 C91 C92 C97 108.9(2) . . . . ?
C87 C91 C92 C97 -20.0(3) . . . . ?
C98 C91 C92 C93 -69.1(3) . . . . ?
C87 C91 C92 C93 162.0(2) . . . . ?
C97 C92 C93 C94 1.1(4) . . . . ?
C91 C92 C93 C94 179.2(2) . . . . ?
C92 C93 C94 C95 0.9(4) . . . . ?
C93 C94 C95 C96 -2.1(5) . . . . ?
C94 C95 C96 C97 1.2(4) . . . . ?
C93 C92 C97 C96 -1.9(4) . . . . ?
C91 C92 C97 C96 -180.0(2) . . . . ?
C95 C96 C97 C92 0.9(4) . . . . ?
C87 C91 C98 C103 -120.3(2) . . . . ?
C92 C91 C98 C103 112.1(2) . . . . ?
C87 C91 C98 C99 64.5(3) . . . . ?
C92 C91 C98 C99 -63.1(3) . . . . ?
C103 C98 C99 C100 0.9(3) . . . . ?
C91 C98 C99 C100 176.1(2) . . . . ?
C98 C99 C100 C101 -1.3(3) . . . . ?
C99 C100 C101 C102 0.2(3) . . . . ?
C100 C101 C102 C103 1.3(4) . . . . ?
C99 C98 C103 C102 0.7(3) . . . . ?
C91 C98 C103 C102 -174.6(2) . . . . ?
C101 C102 C103 C98 -1.8(4) . . . . ?
