#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:33:32 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570214.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_1570214
loop_
_publ_author_name
'Au-Yeung, Cathay Chai'
'Leung, Ming-Yi'
'Lai, Shiu-Lun'
'Cheng, Shun-Cheung'
'Li, Lok-Kwan'
'Tang, Man-Chung'
'Kwok, Wing-Kei'
'Ko, Chi-Chiu'
'Chan, Mei-Yee'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Thermally activated delayed fluorescence tetradentate ligand-containing
 gold(III) complexes with preferential molecular orientation and their
 application in organic light-emitting devices.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              151
_journal_page_last               162
_journal_paper_doi               10.1039/d3mh00910f
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C44 H48 Au N3, C H2 Cl2'
_chemical_formula_sum            'C45 H50 Au Cl2 N3'
_chemical_formula_weight         900.74
_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     dual
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2023-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                111.312(4)
_cell_angle_beta                 99.798(3)
_cell_angle_gamma                90.068(4)
_cell_formula_units_Z            4
_cell_length_a                   13.6447(15)
_cell_length_b                   16.790(2)
_cell_length_c                   18.809(2)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.44
_cell_volume                     3946.5(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43076
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         2.240
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1060 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.4837. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.946
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0428
_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)+18.9251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13905
_reflns_number_total             17979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3mh00910f2.cif
_cod_data_source_block           z1
_cod_depositor_comments          'Adding full bibliography for 1570214.cif.'
_cod_original_cell_volume        3946.4(8)
_cod_database_code               1570214
_shelx_shelxl_version_number     2018/3
_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_max   0.557
_shelx_estimated_absorpt_t_min   0.495
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C96(H96A,H96B)
2.b Aromatic/amide H refined with riding coordinates:
 C78(H78), C51(H51), C63(H63), C29(H29), C69(H69), C31(H31), C38(H38),
 C57(H57), C65(H65), C3(H3), C35(H35), C75(H75), C24(H24), C71(H71), C26(H26),
 C6(H6), C52(H52), C54(H54), C4(H4), C9(H9), C59(H59), C36(H36), C76(H76),
 C11(H11)
2.c Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C), C47(H47A,H47B,H47C), C83(H83A,H83B,H83C), C46(H46A,H46B,
 H46C), C41(H41A,H41B,H41C), C94(H94A,H94B,H94C), C81(H81A,H81B,H81C), C42(H42A,
 H42B,H42C), C82(H82A,H82B,H82C), C45(H45A,H45B,H45C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C95(H95A,H95B,H95C), C85(H85A,H85B,H85C), C43(H43A,H43B,
 H43C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C19(H19A,
 H19B,H19C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C),
 C15(H15A,H15B,H15C), C20(H20A,H20B,H20C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au2 Au 0.87648(2) 0.50124(2) 0.41984(2) 0.01452(6) Uani 1 1 d . . . . .
Au1 Au 0.56705(2) 1.00301(2) 0.39825(2) 0.01532(6) Uani 1 1 d . . . . .
Cl3 Cl 0.54233(12) 0.50016(11) 0.17361(10) 0.0349(4) Uani 1 1 d . . . . .
Cl2 Cl 0.78977(13) 0.90652(11) 0.28675(10) 0.0354(4) Uani 1 1 d . . . . .
Cl1 Cl 0.82353(13) 1.00615(11) 0.19356(11) 0.0369(4) Uani 1 1 d . . . . .
Cl4 Cl 0.59761(13) 0.40877(13) 0.27867(12) 0.0444(5) Uani 1 1 d . . . . .
N49 N 0.8687(3) 0.4784(3) 0.3032(3) 0.0153(9) Uani 1 1 d . . . . .
N1 N 0.5196(3) 0.9756(3) 0.2804(3) 0.0172(10) Uani 1 1 d . . . . .
N64 N 0.7297(4) 0.2179(3) 0.3707(3) 0.0206(10) Uani 1 1 d . . . . .
C33 C 0.6348(4) 1.0127(3) 0.5021(3) 0.0156(11) Uani 1 1 d . . . . .
N22 N 0.5984(3) 0.8729(3) 0.3747(3) 0.0185(10) Uani 1 1 d . . . . .
C73 C 0.8589(4) 0.5077(3) 0.5227(3) 0.0145(11) Uani 1 1 d . . . . .
N67 N 0.8251(3) 0.3719(3) 0.3910(3) 0.0149(9) Uani 1 1 d . . . . .
C79 C 0.9302(4) 0.6241(3) 0.4843(3) 0.0161(11) Uani 1 1 d . . . . .
C39 C 0.5477(4) 1.1283(3) 0.4600(3) 0.0162(11) Uani 1 1 d . . . . .
C61 C 0.8775(4) 0.3961(3) 0.2525(3) 0.0139(10) Uani 1 1 d . . . . .
C32 C 0.6460(4) 1.0922(3) 0.5631(3) 0.0153(11) Uani 1 1 d . . . . .
N25 N 0.6700(4) 0.7155(3) 0.3620(3) 0.0232(11) Uani 1 1 d . . . . .
C68 C 0.8119(4) 0.4343(4) 0.5256(3) 0.0172(11) Uani 1 1 d . . . . .
C50 C 0.8745(4) 0.5313(3) 0.2613(3) 0.0159(11) Uani 1 1 d . . . . .
C56 C 0.8994(4) 0.3972(3) 0.1819(3) 0.0170(11) Uani 1 1 d . . . . .
C28 C 0.6783(4) 0.9405(3) 0.5087(3) 0.0180(11) Uani 1 1 d . . . . .
C13 C 0.4879(4) 0.8923(3) 0.2308(3) 0.0174(11) Uani 1 1 d . . . . .
C72 C 0.8817(4) 0.5835(3) 0.5864(3) 0.0166(11) Uani 1 1 d . . . . .
C55 C 0.8944(4) 0.4849(3) 0.1869(3) 0.0180(11) Uani 1 1 d . . . . .
C34 C 0.5953(4) 1.1583(3) 0.5394(3) 0.0162(11) Uani 1 1 d . . . . .
C27 C 0.6581(4) 0.8632(3) 0.4377(3) 0.0176(11) Uani 1 1 d . . . . .
C66 C 0.7921(4) 0.3611(3) 0.4529(3) 0.0155(11) Uani 1 1 d . . . . .
C78 C 0.9744(4) 0.6799(3) 0.4578(3) 0.0193(12) Uani 1 1 d . . . . .
H78 H 0.982101 0.660766 0.405037 0.023 Uiso 1 1 calc R U . . .
C51 C 0.8532(4) 0.6174(3) 0.2815(3) 0.0176(11) Uani 1 1 d . . . . .
H51 H 0.837030 0.649015 0.330799 0.021 Uiso 1 1 calc R U . . .
C63 C 0.7658(4) 0.2300(4) 0.3141(3) 0.0198(12) Uani 1 1 d . . . . .
H63 H 0.756007 0.184759 0.264726 0.024 Uiso 1 1 calc R U . . .
C74 C 0.9232(4) 0.6508(3) 0.5643(3) 0.0170(11) Uani 1 1 d . . . . .
C29 C 0.7349(4) 0.9478(3) 0.5802(3) 0.0185(11) Uani 1 1 d . . . . .
H29 H 0.765650 0.899289 0.586122 0.022 Uiso 1 1 calc R U . . .
C69 C 0.7895(4) 0.4401(4) 0.5979(3) 0.0168(11) Uani 1 1 d . . . . .
H69 H 0.756578 0.392329 0.601672 0.020 Uiso 1 1 calc R U . . .
C62 C 0.8184(4) 0.3070(3) 0.3234(3) 0.0158(11) Uani 1 1 d . . . . .
C60 C 0.8604(4) 0.3166(3) 0.2598(3) 0.0158(11) Uani 1 1 d . . . . .
C12 C 0.5027(4) 0.8139(4) 0.2426(3) 0.0197(12) Uani 1 1 d . . . . .
C31 C 0.7007(4) 1.0983(3) 0.6346(3) 0.0179(11) Uani 1 1 d . . . . .
H31 H 0.707034 1.151018 0.677718 0.021 Uiso 1 1 calc R U . . .
C38 C 0.4885(4) 1.1825(3) 0.4329(3) 0.0181(11) Uani 1 1 d . . . . .
H38 H 0.453673 1.161429 0.380753 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4450(4) 0.9783(4) 0.1617(3) 0.0200(12) Uani 1 1 d . . . . .
C57 C 0.9183(4) 0.3214(4) 0.1239(3) 0.0172(11) Uani 1 1 d . . . . .
H57 H 0.934631 0.323288 0.077342 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4973(4) 1.0262(3) 0.2365(3) 0.0175(11) Uani 1 1 d . . . . .
C65 C 0.7448(4) 0.2827(3) 0.4397(3) 0.0180(11) Uani 1 1 d . . . . .
H65 H 0.721915 0.274416 0.481651 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5255(4) 1.1135(3) 0.2558(3) 0.0182(11) Uani 1 1 d . . . . .
H3 H 0.564479 1.146264 0.304923 0.022 Uiso 1 1 calc R U . . .
C70 C 0.8149(4) 0.5152(4) 0.6642(3) 0.0183(11) Uani 1 1 d . . . . .
C35 C 0.5865(4) 1.2430(4) 0.5867(3) 0.0190(11) Uani 1 1 d . . . . .
H35 H 0.619201 1.263924 0.639437 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4366(4) 0.8915(4) 0.1588(3) 0.0199(12) Uani 1 1 d . . . . .
C75 C 0.9570(4) 0.7345(3) 0.6136(3) 0.0212(12) Uani 1 1 d . . . . .
H75 H 0.951951 0.753503 0.666921 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4790(4) 1.2672(3) 0.4807(3) 0.0179(11) Uani 1 1 d . . . . .
C24 C 0.6111(5) 0.7272(4) 0.3035(4) 0.0240(13) Uani 1 1 d . . . . .
H24 H 0.595389 0.679985 0.255489 0.029 Uiso 1 1 calc R U . . .
C71 C 0.8624(4) 0.5861(4) 0.6573(3) 0.0192(12) Uani 1 1 d . . . . .
H71 H 0.881563 0.636606 0.702033 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6923(4) 0.7832(4) 0.4296(3) 0.0210(12) Uani 1 1 d . . . . .
H26 H 0.732601 0.775852 0.472958 0.025 Uiso 1 1 calc R U . . .
C6 C 0.4134(4) 1.0172(4) 0.1081(3) 0.0216(12) Uani 1 1 d . . . . .
H6 H 0.375930 0.984260 0.058360 0.026 Uiso 1 1 calc R U . . .
C52 C 0.8565(4) 0.6551(4) 0.2274(3) 0.0206(12) Uani 1 1 d . . . . .
H52 H 0.840984 0.713187 0.240221 0.025 Uiso 1 1 calc R U . . .
C23 C 0.5704(4) 0.8057(4) 0.3084(3) 0.0195(12) Uani 1 1 d . . . . .
C77 C 1.0079(4) 0.7639(4) 0.5075(3) 0.0189(12) Uani 1 1 d . . . . .
C30 C 0.7468(4) 1.0262(4) 0.6433(3) 0.0177(11) Uani 1 1 d . . . . .
C54 C 0.8997(4) 0.5260(3) 0.1346(3) 0.0186(11) Uani 1 1 d . . . . .
H54 H 0.915764 0.494922 0.085143 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4949(4) 1.1500(4) 0.2015(4) 0.0229(13) Uani 1 1 d . . . . .
H4 H 0.513663 1.208766 0.214471 0.027 Uiso 1 1 calc R U . . .
C53 C 0.8817(4) 0.6112(4) 0.1546(3) 0.0198(12) Uani 1 1 d . . . . .
C9 C 0.3913(5) 0.8159(4) 0.1019(3) 0.0235(13) Uani 1 1 d . . . . .
H9 H 0.356619 0.816455 0.053833 0.028 Uiso 1 1 calc R U . . .
C44 C 0.8133(4) 1.0325(4) 0.7200(3) 0.0200(12) Uani 1 1 d . . . . .
C59 C 0.8812(4) 0.2430(3) 0.2009(3) 0.0184(11) Uani 1 1 d . . . . .
H59 H 0.873189 0.189333 0.206286 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5308(4) 1.2969(4) 0.5577(3) 0.0221(12) Uani 1 1 d . . . . .
H36 H 0.527532 1.354932 0.590408 0.027 Uiso 1 1 calc R U . . .
C76 C 0.9981(4) 0.7905(3) 0.5850(3) 0.0210(12) Uani 1 1 d . . . . .
H76 H 1.019585 0.847547 0.619025 0.025 Uiso 1 1 calc R U . . .
C93 C 1.1166(5) 0.8996(4) 0.5343(4) 0.0293(14) Uani 1 1 d . . . . .
H93A H 1.082976 0.930886 0.577405 0.044 Uiso 1 1 calc R U . . .
H93B H 1.136749 0.939006 0.510838 0.044 Uiso 1 1 calc R U . . .
H93C H 1.175702 0.875330 0.553787 0.044 Uiso 1 1 calc R U . . .
C58 C 0.9135(4) 0.2439(3) 0.1337(3) 0.0175(11) Uani 1 1 d . . . . .
C47 C 0.8087(5) 1.1185(4) 0.7851(3) 0.0280(14) Uani 1 1 d . . . . .
H47A H 0.830778 1.164861 0.770303 0.042 Uiso 1 1 calc R U . . .
H47B H 0.852241 1.119974 0.832766 0.042 Uiso 1 1 calc R U . . .
H47C H 0.739963 1.125861 0.793998 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4533(5) 0.7398(4) 0.1838(3) 0.0234(13) Uani 1 1 d . . . . .
H11 H 0.459034 0.687113 0.191649 0.028 Uiso 1 1 calc R U . . .
C83 C 0.8326(5) 0.4432(4) 0.7609(4) 0.0339(15) Uani 1 1 d . . . . .
H83A H 0.804535 0.388330 0.720789 0.051 Uiso 1 1 calc R U . . .
H83B H 0.817944 0.446483 0.811112 0.051 Uiso 1 1 calc R U . . .
H83C H 0.904982 0.447639 0.764135 0.051 Uiso 1 1 calc R U . . .
C80 C 0.7862(4) 0.5171(4) 0.7402(3) 0.0224(12) Uani 1 1 d . . . . .
C46 C 0.7805(5) 0.9604(4) 0.7460(4) 0.0330(15) Uani 1 1 d . . . . .
H46A H 0.710967 0.966040 0.753121 0.050 Uiso 1 1 calc R U . . .
H46B H 0.823112 0.965278 0.795090 0.050 Uiso 1 1 calc R U . . .
H46C H 0.786575 0.904488 0.706183 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4369(5) 1.1042(4) 0.1275(4) 0.0246(13) Uani 1 1 d . . . . .
C41 C 0.3768(5) 1.3978(4) 0.5086(4) 0.0320(15) Uani 1 1 d . . . . .
H41A H 0.332228 1.370749 0.530257 0.048 Uiso 1 1 calc R U . . .
H41B H 0.338928 1.434119 0.484757 0.048 Uiso 1 1 calc R U . . .
H41C H 0.430232 1.432941 0.550139 0.048 Uiso 1 1 calc R U . . .
C92 C 1.0452(4) 0.8273(4) 0.4732(3) 0.0210(12) Uani 1 1 d . . . . .
C40 C 0.4220(4) 1.3286(4) 0.4472(4) 0.0244(13) Uani 1 1 d . . . . .
C94 C 1.0968(5) 0.7823(4) 0.4038(4) 0.0265(13) Uani 1 1 d . . . . .
H94A H 1.154354 0.754193 0.420267 0.040 Uiso 1 1 calc R U . . .
H94B H 1.119323 0.824807 0.384431 0.040 Uiso 1 1 calc R U . . .
H94C H 1.049682 0.739406 0.362355 0.040 Uiso 1 1 calc R U . . .
C84 C 0.9390(4) 0.1594(4) 0.0753(3) 0.0217(12) Uani 1 1 d . . . . .
C88 C 0.8850(5) 0.6603(4) 0.0996(4) 0.0254(13) Uani 1 1 d . . . . .
C81 C 0.8215(5) 0.6015(4) 0.8075(4) 0.0309(15) Uani 1 1 d . . . . .
H81A H 0.894320 0.609293 0.816215 0.046 Uiso 1 1 calc R U . . .
H81B H 0.800838 0.600252 0.854524 0.046 Uiso 1 1 calc R U . . .
H81C H 0.791967 0.649014 0.794957 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4963(5) 1.3709(4) 0.4163(4) 0.0349(16) Uani 1 1 d . . . . .
H42A H 0.550196 1.403085 0.458956 0.052 Uiso 1 1 calc R U . . .
H42B H 0.461758 1.409941 0.394044 0.052 Uiso 1 1 calc R U . . .
H42C H 0.524210 1.326471 0.376144 0.052 Uiso 1 1 calc R U . . .
C82 C 0.6721(5) 0.5058(5) 0.7294(4) 0.0323(15) Uani 1 1 d . . . . .
H82A H 0.641995 0.552911 0.716482 0.048 Uiso 1 1 calc R U . . .
H82B H 0.653661 0.506180 0.777694 0.048 Uiso 1 1 calc R U . . .
H82C H 0.647919 0.451145 0.687342 0.048 Uiso 1 1 calc R U . . .
C45 C 0.9212(5) 1.0231(4) 0.7085(4) 0.0334(15) Uani 1 1 d . . . . .
H45A H 0.926620 0.967260 0.668273 0.050 Uiso 1 1 calc R U . . .
H45B H 0.963921 1.027164 0.757343 0.050 Uiso 1 1 calc R U . . .
H45C H 0.942345 1.068793 0.692492 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3961(5) 0.7391(4) 0.1146(4) 0.0256(13) Uani 1 1 d . . . . .
C86 C 1.0137(5) 0.1140(4) 0.1165(4) 0.0321(15) Uani 1 1 d . . . . .
H86A H 1.073491 0.152357 0.143877 0.048 Uiso 1 1 calc R U . . .
H86B H 1.032059 0.061663 0.078028 0.048 Uiso 1 1 calc R U . . .
H86C H 0.982790 0.099277 0.153927 0.048 Uiso 1 1 calc R U . . .
C87 C 0.8449(5) 0.1014(4) 0.0352(4) 0.0338(15) Uani 1 1 d . . . . .
H87A H 0.813033 0.090635 0.074096 0.051 Uiso 1 1 calc R U . . .
H87B H 0.861846 0.046897 -0.001331 0.051 Uiso 1 1 calc R U . . .
H87C H 0.798892 0.129144 0.006954 0.051 Uiso 1 1 calc R U . . .
C97 C 0.7380(5) 0.9778(5) 0.2431(4) 0.0338(16) Uani 1 1 d . . . . .
H97A H 0.720816 1.030141 0.283561 0.041 Uiso 1 1 calc R U . . .
H97B H 0.675909 0.950394 0.206055 0.041 Uiso 1 1 calc R U . . .
C95 C 0.9524(5) 0.8671(4) 0.4437(4) 0.0300(14) Uani 1 1 d . . . . .
H95A H 0.906145 0.821527 0.404287 0.045 Uiso 1 1 calc R U . . .
H95B H 0.972885 0.907021 0.420924 0.045 Uiso 1 1 calc R U . . .
H95C H 0.919247 0.897965 0.487206 0.045 Uiso 1 1 calc R U . . .
C85 C 0.9883(5) 0.1738(4) 0.0127(4) 0.0307(15) Uani 1 1 d . . . . .
H85A H 0.942512 0.201545 -0.015671 0.046 Uiso 1 1 calc R U . . .
H85B H 1.003733 0.118447 -0.023540 0.046 Uiso 1 1 calc R U . . .
H85C H 1.049934 0.210411 0.037422 0.046 Uiso 1 1 calc R U . . .
C43 C 0.3374(5) 1.2798(4) 0.3790(4) 0.0327(15) Uani 1 1 d . . . . .
H43A H 0.365781 1.238656 0.337016 0.049 Uiso 1 1 calc R U . . .
H43B H 0.301061 1.320621 0.360042 0.049 Uiso 1 1 calc R U . . .
H43C H 0.291501 1.249192 0.396678 0.049 Uiso 1 1 calc R U . . .
C89 C 0.9185(6) 0.6050(4) 0.0241(4) 0.0352(16) Uani 1 1 d . . . . .
H89A H 0.982680 0.582415 0.036434 0.053 Uiso 1 1 calc R U . . .
H89B H 0.925630 0.640017 -0.006812 0.053 Uiso 1 1 calc R U . . .
H89C H 0.868611 0.557352 -0.005503 0.053 Uiso 1 1 calc R U . . .
C90 C 0.9596(6) 0.7390(4) 0.1413(4) 0.0366(17) Uani 1 1 d . . . . .
H90A H 0.940419 0.774225 0.190564 0.055 Uiso 1 1 calc R U . . .
H90B H 0.959310 0.772838 0.108462 0.055 Uiso 1 1 calc R U . . .
H90C H 1.026629 0.719985 0.151596 0.055 Uiso 1 1 calc R U . . .
C91 C 0.7821(6) 0.6899(5) 0.0798(4) 0.0416(18) Uani 1 1 d . . . . .
H91A H 0.734295 0.639944 0.053766 0.062 Uiso 1 1 calc R U . . .
H91B H 0.784414 0.721526 0.045353 0.062 Uiso 1 1 calc R U . . .
H91C H 0.761268 0.727323 0.127630 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4044(5) 1.1513(4) 0.0729(4) 0.0309(15) Uani 1 1 d . . . . .
C19 C 0.3236(6) 0.6530(5) -0.0265(4) 0.0420(18) Uani 1 1 d . . . . .
H19A H 0.288059 0.701847 -0.031584 0.063 Uiso 1 1 calc R U . . .
H19B H 0.285916 0.599503 -0.061742 0.063 Uiso 1 1 calc R U . . .
H19C H 0.389817 0.654832 -0.039611 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3510(7) 1.0924(5) -0.0065(4) 0.052(2) Uani 1 1 d . . . . .
H17A H 0.394353 1.047241 -0.029443 0.079 Uiso 1 1 calc R U . . .
H17B H 0.334660 1.125377 -0.040017 0.079 Uiso 1 1 calc R U . . .
H17C H 0.289556 1.066395 -0.001389 0.079 Uiso 1 1 calc R U . . .
C48 C 0.3343(6) 0.6572(4) 0.0560(4) 0.0377(17) Uani 1 1 d . . . . .
C16 C 0.3377(6) 1.2212(5) 0.1099(5) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.275584 1.194972 0.113668 0.075 Uiso 1 1 calc R U . . .
H16B H 0.322474 1.256029 0.077854 0.075 Uiso 1 1 calc R U . . .
H16C H 0.372061 1.257709 0.161900 0.075 Uiso 1 1 calc R U . . .
C21 C 0.3672(8) 0.5766(5) 0.0656(6) 0.081(4) Uani 1 1 d . . . . .
H21A H 0.437147 0.570342 0.059977 0.121 Uiso 1 1 calc R U . . .
H21B H 0.325905 0.527633 0.025919 0.121 Uiso 1 1 calc R U . . .
H21C H 0.360105 0.578797 0.117267 0.121 Uiso 1 1 calc R U . . .
C15 C 0.4973(7) 1.1939(5) 0.0604(5) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.527942 1.239395 0.109247 0.080 Uiso 1 1 calc R U . . .
H15B H 0.477352 1.218459 0.020614 0.080 Uiso 1 1 calc R U . . .
H15C H 0.545376 1.150791 0.043557 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2238(6) 0.6654(6) 0.0723(5) 0.052(2) Uani 1 1 d . . . . .
H20A H 0.223210 0.666781 0.124771 0.079 Uiso 1 1 calc R U . . .
H20B H 0.181122 0.616198 0.034329 0.079 Uiso 1 1 calc R U . . .
H20C H 0.198656 0.718411 0.067892 0.079 Uiso 1 1 calc R U . . .
C96 C 0.6396(5) 0.4771(4) 0.2360(4) 0.0325(15) Uani 1 1 d . . . . .
H96A H 0.669939 0.531295 0.277391 0.039 Uiso 1 1 calc R U . . .
H96B H 0.691783 0.449576 0.206284 0.039 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N49 Au2 N67 89.77(17) . . ?
C73 Au2 N49 168.3(2) . . ?
C73 Au2 N67 81.1(2) . . ?
C73 Au2 C79 79.8(2) . . ?
C79 Au2 N49 109.68(19) . . ?
C79 Au2 N67 160.45(19) . . ?
N1 Au1 N22 90.21(17) . . ?
C33 Au1 N1 167.6(2) . . ?
C33 Au1 N22 80.6(2) . . ?
C33 Au1 C39 79.8(2) . . ?
C39 Au1 N1 110.03(19) . . ?
C39 Au1 N22 159.54(19) . . ?
C61 N49 Au2 119.3(3) . . ?
C61 N49 C50 105.8(4) . . ?
C50 N49 Au2 133.7(4) . . ?
C13 N1 Au1 120.0(3) . . ?
C2 N1 Au1 133.4(4) . . ?
C2 N1 C13 105.9(4) . . ?
C63 N64 C65 117.1(5) . . ?
C32 C33 Au1 119.5(4) . . ?
C28 C33 Au1 116.9(4) . . ?
C28 C33 C32 123.2(5) . . ?
C27 N22 Au1 111.4(4) . . ?
C23 N22 Au1 127.9(4) . . ?
C23 N22 C27 120.7(5) . . ?
C68 C73 Au2 115.8(4) . . ?
C72 C73 Au2 120.8(4) . . ?
C72 C73 C68 123.0(5) . . ?
C66 N67 Au2 111.1(3) . . ?
C62 N67 Au2 128.1(4) . . ?
C62 N67 C66 120.7(4) . . ?
C78 C79 Au2 126.2(4) . . ?
C78 C79 C74 119.7(5) . . ?
C74 C79 Au2 114.1(4) . . ?
C34 C39 Au1 114.5(4) . . ?
C38 C39 Au1 126.2(4) . . ?
C38 C39 C34 119.2(5) . . ?
N49 C61 C56 110.7(4) . . ?
N49 C61 C60 129.7(5) . . ?
C60 C61 C56 119.3(5) . . ?
C33 C32 C34 111.9(5) . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 C34 130.0(5) . . ?
C24 N25 C26 117.5(5) . . ?
C73 C68 C66 115.4(5) . . ?
C73 C68 C69 117.0(5) . . ?
C69 C68 C66 127.6(5) . . ?
N49 C50 C55 111.4(5) . . ?
N49 C50 C51 128.3(5) . . ?
C51 C50 C55 120.0(5) . . ?
C61 C56 C55 106.2(5) . . ?
C57 C56 C61 120.6(5) . . ?
C57 C56 C55 133.2(5) . . ?
C33 C28 C27 114.8(5) . . ?
C33 C28 C29 118.2(5) . . ?
C29 C28 C27 127.1(5) . . ?
N1 C13 C12 129.7(5) . . ?
N1 C13 C8 110.4(5) . . ?
C8 C13 C12 119.9(5) . . ?
C73 C72 C74 110.6(5) . . ?
C73 C72 C71 118.6(5) . . ?
C71 C72 C74 130.8(5) . . ?
C50 C55 C56 105.5(4) . . ?
C54 C55 C50 120.2(5) . . ?
C54 C55 C56 134.1(5) . . ?
C39 C34 C32 114.0(5) . . ?
C35 C34 C39 119.0(5) . . ?
C35 C34 C32 126.9(5) . . ?
N22 C27 C28 115.6(5) . . ?
N22 C27 C26 118.6(5) . . ?
C26 C27 C28 125.8(5) . . ?
N67 C66 C68 115.6(4) . . ?
C65 C66 N67 117.7(5) . . ?
C65 C66 C68 126.8(5) . . ?
C79 C78 H78 119.4 . . ?
C79 C78 C77 121.2(5) . . ?
C77 C78 H78 119.4 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 117.9(5) . . ?
C52 C51 H51 121.0 . . ?
N64 C63 H63 118.3 . . ?
N64 C63 C62 123.4(5) . . ?
C62 C63 H63 118.3 . . ?
C79 C74 C72 114.5(5) . . ?
C75 C74 C79 118.8(5) . . ?
C75 C74 C72 126.7(5) . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(5) . . ?
C30 C29 H29 119.8 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.4(5) . . ?
C70 C69 H69 119.3 . . ?
N67 C62 C63 117.6(5) . . ?
N67 C62 C60 120.8(5) . . ?
C63 C62 C60 121.6(5) . . ?
C61 C60 C62 124.0(5) . . ?
C59 C60 C61 117.3(5) . . ?
C59 C60 C62 118.6(5) . . ?
C13 C12 C23 124.3(5) . . ?
C11 C12 C13 116.5(5) . . ?
C11 C12 C23 119.0(5) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C39 C38 H38 119.2 . . ?
C39 C38 C37 121.6(5) . . ?
C37 C38 H38 119.2 . . ?
C2 C7 C8 105.3(5) . . ?
C6 C7 C2 121.1(5) . . ?
C6 C7 C8 133.6(5) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
N1 C2 C7 111.6(5) . . ?
N1 C2 C3 128.9(5) . . ?
C7 C2 C3 119.3(5) . . ?
N64 C65 C66 123.2(5) . . ?
N64 C65 H65 118.4 . . ?
C66 C65 H65 118.4 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.3(5) . . ?
C4 C3 H3 120.8 . . ?
C69 C70 C71 118.6(5) . . ?
C69 C70 C80 118.2(5) . . ?
C71 C70 C80 123.2(5) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C13 C8 C7 106.5(5) . . ?
C9 C8 C13 120.7(5) . . ?
C9 C8 C7 132.8(5) . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(5) . . ?
C76 C75 H75 119.8 . . ?
C38 C37 C36 118.3(5) . . ?
C38 C37 C40 120.6(5) . . ?
C36 C37 C40 120.8(5) . . ?
N25 C24 H24 118.2 . . ?
N25 C24 C23 123.7(6) . . ?
C23 C24 H24 118.2 . . ?
C72 C71 C70 121.4(5) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
N25 C26 C27 121.9(5) . . ?
N25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C51 C52 H52 118.6 . . ?
C51 C52 C53 122.9(5) . . ?
C53 C52 H52 118.6 . . ?
N22 C23 C12 121.3(5) . . ?
N22 C23 C24 117.4(5) . . ?
C24 C23 C12 121.2(5) . . ?
C78 C77 C92 119.4(5) . . ?
C76 C77 C78 118.8(5) . . ?
C76 C77 C92 121.6(5) . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 C44 118.8(5) . . ?
C31 C30 C44 121.3(5) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 123.2(5) . . ?
C5 C4 H4 118.4 . . ?
C52 C53 C88 118.4(5) . . ?
C54 C53 C52 118.6(5) . . ?
C54 C53 C88 123.0(5) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
C30 C44 C46 110.2(5) . . ?
C47 C44 C30 112.1(5) . . ?
C47 C44 C46 108.2(5) . . ?
C45 C44 C30 109.1(5) . . ?
C45 C44 C47 107.9(5) . . ?
C45 C44 C46 109.2(5) . . ?
C60 C59 H59 118.2 . . ?
C60 C59 C58 123.5(5) . . ?
C58 C59 H59 118.2 . . ?
C35 C36 C37 121.0(5) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 121.0(5) . . ?
C77 C76 H76 119.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
C57 C58 C59 117.8(5) . . ?
C57 C58 C84 123.7(5) . . ?
C59 C58 C84 118.5(5) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C12 C11 H11 118.1 . . ?
C10 C11 C12 123.8(5) . . ?
C10 C11 H11 118.1 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
C70 C80 C83 109.3(5) . . ?
C70 C80 C82 109.4(5) . . ?
C81 C80 C70 112.2(5) . . ?
C81 C80 C83 108.8(5) . . ?
C81 C80 C82 108.1(5) . . ?
C82 C80 C83 109.0(5) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 C14 123.3(6) . . ?
C4 C5 C14 119.0(5) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C93 C92 C77 112.1(5) . . ?
C93 C92 C94 108.8(5) . . ?
C93 C92 C95 108.6(5) . . ?
C94 C92 C77 112.5(5) . . ?
C94 C92 C95 107.7(5) . . ?
C95 C92 C77 107.0(5) . . ?
C37 C40 C43 111.3(5) . . ?
C41 C40 C37 111.8(5) . . ?
C41 C40 C42 109.5(5) . . ?
C41 C40 C43 108.4(5) . . ?
C42 C40 C37 107.7(5) . . ?
C42 C40 C43 108.1(6) . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C58 C84 C86 110.5(5) . . ?
C58 C84 C85 111.7(5) . . ?
C87 C84 C58 109.8(5) . . ?
C87 C84 C86 109.6(5) . . ?
C87 C84 C85 108.3(5) . . ?
C85 C84 C86 106.9(5) . . ?
C89 C88 C53 112.1(5) . . ?
C89 C88 C90 108.4(5) . . ?
C90 C88 C53 108.6(5) . . ?
C91 C88 C53 109.5(5) . . ?
C91 C88 C89 108.9(6) . . ?
C91 C88 C90 109.3(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C10 C11 117.9(6) . . ?
C9 C10 C48 120.8(5) . . ?
C11 C10 C48 121.2(5) . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Cl2 C97 Cl1 110.6(3) . . ?
Cl2 C97 H97A 109.5 . . ?
Cl2 C97 H97B 109.5 . . ?
Cl1 C97 H97A 109.5 . . ?
Cl1 C97 H97B 109.5 . . ?
H97A C97 H97B 108.1 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C5 C14 C15 109.4(6) . . ?
C17 C14 C5 112.8(5) . . ?
C17 C14 C16 110.2(6) . . ?
C17 C14 C15 106.9(6) . . ?
C16 C14 C5 108.9(5) . . ?
C16 C14 C15 108.5(6) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C48 C19 H19A 109.5 . . ?
C48 C19 H19B 109.5 . . ?
C48 C19 H19C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C48 C20 106.9(6) . . ?
C19 C48 C10 112.0(5) . . ?
C19 C48 C20 103.7(6) . . ?
C21 C48 C10 114.1(6) . . ?
C21 C48 C19 113.2(7) . . ?
C21 C48 C20 105.9(7) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C48 C21 H21A 109.5 . . ?
C48 C21 H21B 109.5 . . ?
C48 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C20 H20A 109.5 . . ?
C48 C20 H20B 109.5 . . ?
C48 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl3 C96 Cl4 112.0(3) . . ?
Cl3 C96 H96A 109.2 . . ?
Cl3 C96 H96B 109.2 . . ?
Cl4 C96 H96A 109.2 . . ?
Cl4 C96 H96B 109.2 . . ?
H96A C96 H96B 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
Au2 N49 2.068(4) . ?
Au2 C73 1.954(5) . ?
Au2 N67 2.124(4) . ?
Au2 C79 2.034(5) . ?
Au1 N1 2.077(4) . ?
Au1 C33 1.962(5) . ?
Au1 N22 2.125(4) . ?
Au1 C39 2.043(5) . ?
Cl3 C96 1.758(6) . ?
Cl2 C97 1.767(6) . ?
Cl1 C97 1.775(6) . ?
Cl4 C96 1.765(6) . ?
N49 C61 1.384(7) . ?
N49 C50 1.396(6) . ?
N1 C13 1.388(7) . ?
N1 C2 1.386(6) . ?
N64 C63 1.324(7) . ?
N64 C65 1.339(7) . ?
C33 C32 1.396(8) . ?
C33 C28 1.387(7) . ?
N22 C27 1.380(7) . ?
N22 C23 1.338(7) . ?
C73 C68 1.412(7) . ?
C73 C72 1.384(8) . ?
N67 C66 1.386(7) . ?
N67 C62 1.329(7) . ?
C79 C78 1.389(7) . ?
C79 C74 1.426(7) . ?
C39 C34 1.423(7) . ?
C39 C38 1.393(7) . ?
C61 C56 1.417(7) . ?
C61 C60 1.414(7) . ?
C32 C34 1.472(7) . ?
C32 C31 1.391(8) . ?
N25 C24 1.324(8) . ?
N25 C26 1.349(8) . ?
C68 C66 1.451(8) . ?
C68 C69 1.413(7) . ?
C50 C55 1.406(8) . ?
C50 C51 1.398(7) . ?
C56 C55 1.443(7) . ?
C56 C57 1.402(8) . ?
C28 C27 1.469(8) . ?
C28 C29 1.394(8) . ?
C13 C12 1.421(7) . ?
C13 C8 1.410(8) . ?
C72 C74 1.482(7) . ?
C72 C71 1.387(8) . ?
C55 C54 1.404(7) . ?
C34 C35 1.395(8) . ?
C27 C26 1.387(7) . ?
C66 C65 1.385(7) . ?
C78 H78 0.9500 . ?
C78 C77 1.403(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.416(7) . ?
C74 C75 1.397(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.405(8) . ?
C62 C60 1.469(7) . ?
C60 C59 1.396(8) . ?
C12 C23 1.464(8) . ?
C12 C11 1.403(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.414(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.399(8) . ?
C7 C2 1.404(8) . ?
C7 C8 1.443(8) . ?
C7 C6 1.400(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(7) . ?
C2 C3 1.411(7) . ?
C65 H65 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(8) . ?
C70 C71 1.413(8) . ?
C70 C80 1.533(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(8) . ?
C8 C9 1.387(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.399(8) . ?
C37 C36 1.405(8) . ?
C37 C40 1.541(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.409(8) . ?
C71 H71 0.9500 . ?
C26 H26 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.393(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(8) . ?
C77 C76 1.392(8) . ?
C77 C92 1.555(8) . ?
C30 C44 1.537(8) . ?
C54 H54 0.9500 . ?
C54 C53 1.373(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(8) . ?
C53 C88 1.546(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(8) . ?
C44 C47 1.526(8) . ?
C44 C46 1.550(8) . ?
C44 C45 1.524(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.413(8) . ?
C36 H36 0.9500 . ?
C76 H76 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C92 1.531(8) . ?
C58 C84 1.530(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.395(8) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 C80 1.538(8) . ?
C80 C81 1.526(9) . ?
C80 C82 1.538(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C5 C14 1.522(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C40 1.526(9) . ?
C92 C94 1.540(8) . ?
C92 C95 1.546(8) . ?
C40 C42 1.540(8) . ?
C40 C43 1.543(9) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C84 C86 1.543(8) . ?
C84 C87 1.517(9) . ?
C84 C85 1.540(8) . ?
C88 C89 1.533(9) . ?
C88 C90 1.539(9) . ?
C88 C91 1.522(9) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C10 C48 1.548(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C14 C17 1.514(10) . ?
C14 C16 1.521(10) . ?
C14 C15 1.546(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C48 1.509(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C48 C21 1.488(10) . ?
C48 C20 1.586(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C96 H96A 0.9900 . ?
C96 H96B 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
Au2 N49 C61 C56 -162.9(3) . . . . ?
Au2 N49 C61 C60 22.5(7) . . . . ?
Au2 N49 C50 C55 162.4(4) . . . . ?
Au2 N49 C50 C51 -24.9(8) . . . . ?
Au2 C73 C68 C66 5.9(6) . . . . ?
Au2 C73 C68 C69 -174.0(4) . . . . ?
Au2 C73 C72 C74 -2.8(6) . . . . ?
Au2 C73 C72 C71 176.2(4) . . . . ?
Au2 N67 C66 C68 -8.4(5) . . . . ?
Au2 N67 C66 C65 172.0(4) . . . . ?
Au2 N67 C62 C63 -169.2(4) . . . . ?
Au2 N67 C62 C60 8.2(7) . . . . ?
Au2 C79 C78 C77 179.3(4) . . . . ?
Au2 C79 C74 C72 2.1(6) . . . . ?
Au2 C79 C74 C75 -179.3(4) . . . . ?
Au1 N1 C13 C12 -16.4(8) . . . . ?
Au1 N1 C13 C8 165.4(4) . . . . ?
Au1 N1 C2 C7 -165.3(4) . . . . ?
Au1 N1 C2 C3 19.1(9) . . . . ?
Au1 C33 C32 C34 4.7(6) . . . . ?
Au1 C33 C32 C31 -175.4(4) . . . . ?
Au1 C33 C28 C27 -6.3(6) . . . . ?
Au1 C33 C28 C29 174.1(4) . . . . ?
Au1 N22 C27 C28 6.2(6) . . . . ?
Au1 N22 C27 C26 -174.7(4) . . . . ?
Au1 N22 C23 C12 -6.0(8) . . . . ?
Au1 N22 C23 C24 171.9(4) . . . . ?
Au1 C39 C34 C32 -2.6(6) . . . . ?
Au1 C39 C34 C35 -179.9(4) . . . . ?
Au1 C39 C38 C37 178.9(4) . . . . ?
N49 C61 C56 C55 -5.6(6) . . . . ?
N49 C61 C56 C57 175.6(5) . . . . ?
N49 C61 C60 C62 6.7(9) . . . . ?
N49 C61 C60 C59 -176.2(5) . . . . ?
N49 C50 C55 C56 1.1(6) . . . . ?
N49 C50 C55 C54 177.8(5) . . . . ?
N49 C50 C51 C52 -174.7(5) . . . . ?
N1 C13 C12 C23 -10.3(9) . . . . ?
N1 C13 C12 C11 174.1(5) . . . . ?
N1 C13 C8 C7 5.5(6) . . . . ?
N1 C13 C8 C9 -175.0(5) . . . . ?
N1 C2 C3 C4 179.3(5) . . . . ?
N64 C63 C62 N67 -4.9(8) . . . . ?
N64 C63 C62 C60 177.7(5) . . . . ?
C33 C32 C34 C39 -1.1(6) . . . . ?
C33 C32 C34 C35 175.9(5) . . . . ?
C33 C32 C31 C30 2.8(8) . . . . ?
C33 C28 C27 N22 -0.5(7) . . . . ?
C33 C28 C27 C26 -179.5(5) . . . . ?
C33 C28 C29 C30 0.2(8) . . . . ?
N22 C27 C26 N25 1.0(8) . . . . ?
C73 C68 C66 N67 2.2(7) . . . . ?
C73 C68 C66 C65 -178.2(5) . . . . ?
C73 C68 C69 C70 -1.3(8) . . . . ?
C73 C72 C74 C79 0.3(7) . . . . ?
C73 C72 C74 C75 -178.2(5) . . . . ?
C73 C72 C71 C70 -3.8(8) . . . . ?
N67 C66 C65 N64 -0.1(8) . . . . ?
N67 C62 C60 C61 -23.5(8) . . . . ?
N67 C62 C60 C59 159.4(5) . . . . ?
C79 C78 C77 C76 1.4(8) . . . . ?
C79 C78 C77 C92 -172.7(5) . . . . ?
C79 C74 C75 C76 -0.9(8) . . . . ?
C39 C34 C35 C36 1.3(8) . . . . ?
C39 C38 C37 C36 -0.2(8) . . . . ?
C39 C38 C37 C40 173.7(5) . . . . ?
C61 N49 C50 C55 -4.5(6) . . . . ?
C61 N49 C50 C51 168.2(5) . . . . ?
C61 C56 C55 C50 2.7(6) . . . . ?
C61 C56 C55 C54 -173.4(6) . . . . ?
C61 C56 C57 C58 1.6(8) . . . . ?
C61 C60 C59 C58 -3.0(8) . . . . ?
C32 C33 C28 C27 -179.5(5) . . . . ?
C32 C33 C28 C29 0.8(8) . . . . ?
C32 C34 C35 C36 -175.6(5) . . . . ?
C32 C31 C30 C29 -1.9(8) . . . . ?
C32 C31 C30 C44 176.0(5) . . . . ?
N25 C24 C23 N22 4.3(9) . . . . ?
N25 C24 C23 C12 -177.7(5) . . . . ?
C68 C73 C72 C74 -175.5(5) . . . . ?
C68 C73 C72 C71 3.5(8) . . . . ?
C68 C66 C65 N64 -179.7(5) . . . . ?
C68 C69 C70 C71 0.9(8) . . . . ?
C68 C69 C70 C80 178.8(5) . . . . ?
C50 N49 C61 C56 6.2(6) . . . . ?
C50 N49 C61 C60 -168.4(5) . . . . ?
C50 C55 C54 C53 -2.5(8) . . . . ?
C50 C51 C52 C53 -1.1(8) . . . . ?
C56 C61 C60 C62 -167.5(5) . . . . ?
C56 C61 C60 C59 9.6(7) . . . . ?
C56 C55 C54 C53 173.1(6) . . . . ?
C56 C57 C58 C59 5.0(8) . . . . ?
C56 C57 C58 C84 -176.3(5) . . . . ?
C28 C33 C32 C34 177.8(5) . . . . ?
C28 C33 C32 C31 -2.3(8) . . . . ?
C28 C27 C26 N25 179.9(5) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C28 C29 C30 C44 -177.5(5) . . . . ?
C13 N1 C2 C7 4.8(6) . . . . ?
C13 N1 C2 C3 -170.8(6) . . . . ?
C13 C12 C23 N22 22.5(8) . . . . ?
C13 C12 C23 C24 -155.4(6) . . . . ?
C13 C12 C11 C10 3.3(9) . . . . ?
C13 C8 C9 C10 -0.4(9) . . . . ?
C72 C73 C68 C66 179.0(5) . . . . ?
C72 C73 C68 C69 -1.0(8) . . . . ?
C72 C74 C75 C76 177.5(5) . . . . ?
C55 C50 C51 C52 -2.6(8) . . . . ?
C55 C56 C57 C58 -176.7(6) . . . . ?
C55 C54 C53 C52 -1.1(8) . . . . ?
C55 C54 C53 C88 -179.3(5) . . . . ?
C34 C39 C38 C37 3.5(8) . . . . ?
C34 C32 C31 C30 -177.3(5) . . . . ?
C34 C35 C36 C37 2.0(8) . . . . ?
C27 N22 C23 C12 176.6(5) . . . . ?
C27 N22 C23 C24 -5.4(8) . . . . ?
C27 C28 C29 C30 -179.4(5) . . . . ?
C66 N67 C62 C63 7.4(7) . . . . ?
C66 N67 C62 C60 -175.2(5) . . . . ?
C66 C68 C69 C70 178.8(5) . . . . ?
C78 C79 C74 C72 -175.5(5) . . . . ?
C78 C79 C74 C75 3.1(8) . . . . ?
C78 C77 C76 C75 0.9(8) . . . . ?
C78 C77 C92 C93 -156.3(5) . . . . ?
C78 C77 C92 C94 -33.3(7) . . . . ?
C78 C77 C92 C95 84.8(6) . . . . ?
C51 C50 C55 C56 -172.3(5) . . . . ?
C51 C50 C55 C54 4.4(8) . . . . ?
C51 C52 C53 C54 2.9(9) . . . . ?
C51 C52 C53 C88 -178.7(5) . . . . ?
C63 N64 C65 C66 2.6(8) . . . . ?
C63 C62 C60 C61 153.8(5) . . . . ?
C63 C62 C60 C59 -23.2(8) . . . . ?
C74 C79 C78 C77 -3.4(8) . . . . ?
C74 C72 C71 C70 175.0(5) . . . . ?
C74 C75 C76 C77 -1.1(9) . . . . ?
C29 C28 C27 N22 179.1(5) . . . . ?
C29 C28 C27 C26 0.1(9) . . . . ?
C29 C30 C44 C47 -173.4(5) . . . . ?
C29 C30 C44 C46 -52.8(7) . . . . ?
C29 C30 C44 C45 67.2(6) . . . . ?
C69 C68 C66 N67 -177.9(5) . . . . ?
C69 C68 C66 C65 1.7(9) . . . . ?
C69 C70 C71 C72 1.7(8) . . . . ?
C69 C70 C80 C83 57.4(7) . . . . ?
C69 C70 C80 C81 178.2(5) . . . . ?
C69 C70 C80 C82 -61.9(7) . . . . ?
C62 N67 C66 C68 174.5(5) . . . . ?
C62 N67 C66 C65 -5.1(7) . . . . ?
C62 C60 C59 C58 174.3(5) . . . . ?
C60 C61 C56 C55 169.6(5) . . . . ?
C60 C61 C56 C57 -9.2(8) . . . . ?
C60 C59 C58 C57 -4.4(8) . . . . ?
C60 C59 C58 C84 176.9(5) . . . . ?
C12 C13 C8 C7 -172.9(5) . . . . ?
C12 C13 C8 C9 6.6(8) . . . . ?
C12 C11 C10 C9 2.7(9) . . . . ?
C12 C11 C10 C48 -173.3(6) . . . . ?
C31 C32 C34 C39 179.0(5) . . . . ?
C31 C32 C34 C35 -3.9(9) . . . . ?
C31 C30 C44 C47 8.7(7) . . . . ?
C31 C30 C44 C46 129.4(6) . . . . ?
C31 C30 C44 C45 -110.7(6) . . . . ?
C38 C39 C34 C32 173.3(5) . . . . ?
C38 C39 C34 C35 -4.0(8) . . . . ?
C38 C37 C36 C35 -2.6(8) . . . . ?
C38 C37 C40 C41 152.2(5) . . . . ?
C38 C37 C40 C42 -87.5(6) . . . . ?
C38 C37 C40 C43 30.8(7) . . . . ?
C7 C2 C3 C4 4.0(8) . . . . ?
C7 C8 C9 C10 179.0(6) . . . . ?
C7 C6 C5 C4 1.5(9) . . . . ?
C7 C6 C5 C14 -179.3(6) . . . . ?
C57 C56 C55 C50 -178.8(6) . . . . ?
C57 C56 C55 C54 5.2(11) . . . . ?
C57 C58 C84 C86 129.2(6) . . . . ?
C57 C58 C84 C87 -109.8(6) . . . . ?
C57 C58 C84 C85 10.3(8) . . . . ?
C2 N1 C13 C12 171.9(6) . . . . ?
C2 N1 C13 C8 -6.3(6) . . . . ?
C2 C7 C8 C13 -2.4(6) . . . . ?
C2 C7 C8 C9 178.1(6) . . . . ?
C2 C7 C6 C5 2.4(9) . . . . ?
C2 C3 C4 C5 -0.1(9) . . . . ?
C65 N64 C63 C62 -0.1(8) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C3 C4 C5 C14 178.1(6) . . . . ?
C8 C13 C12 C23 167.8(5) . . . . ?
C8 C13 C12 C11 -7.8(8) . . . . ?
C8 C7 C2 N1 -1.4(6) . . . . ?
C8 C7 C2 C3 174.6(5) . . . . ?
C8 C7 C6 C5 -177.3(6) . . . . ?
C8 C9 C10 C11 -4.2(9) . . . . ?
C8 C9 C10 C48 171.8(6) . . . . ?
C24 N25 C26 C27 -2.2(8) . . . . ?
C71 C72 C74 C79 -178.6(5) . . . . ?
C71 C72 C74 C75 2.9(10) . . . . ?
C71 C70 C80 C83 -124.9(6) . . . . ?
C71 C70 C80 C81 -4.1(8) . . . . ?
C71 C70 C80 C82 115.8(6) . . . . ?
C26 N25 C24 C23 -0.5(9) . . . . ?
C6 C7 C2 N1 178.8(5) . . . . ?
C6 C7 C2 C3 -5.2(8) . . . . ?
C6 C7 C8 C13 177.3(6) . . . . ?
C6 C7 C8 C9 -2.1(12) . . . . ?
C6 C5 C14 C17 -4.4(9) . . . . ?
C6 C5 C14 C16 118.3(7) . . . . ?
C6 C5 C14 C15 -123.3(7) . . . . ?
C52 C53 C88 C89 177.2(5) . . . . ?
C52 C53 C88 C90 57.6(7) . . . . ?
C52 C53 C88 C91 -61.8(7) . . . . ?
C23 N22 C27 C28 -176.1(5) . . . . ?
C23 N22 C27 C26 3.0(8) . . . . ?
C23 C12 C11 C10 -172.5(6) . . . . ?
C54 C53 C88 C89 -4.5(8) . . . . ?
C54 C53 C88 C90 -124.2(6) . . . . ?
C54 C53 C88 C91 116.5(6) . . . . ?
C4 C5 C14 C17 174.8(6) . . . . ?
C4 C5 C14 C16 -62.5(8) . . . . ?
C4 C5 C14 C15 55.9(8) . . . . ?
C9 C10 C48 C19 33.9(9) . . . . ?
C9 C10 C48 C21 164.3(8) . . . . ?
C9 C10 C48 C20 -79.0(8) . . . . ?
C59 C58 C84 C86 -52.1(7) . . . . ?
C59 C58 C84 C87 68.9(6) . . . . ?
C59 C58 C84 C85 -171.0(5) . . . . ?
C36 C37 C40 C41 -34.1(7) . . . . ?
C36 C37 C40 C42 86.3(7) . . . . ?
C36 C37 C40 C43 -155.4(6) . . . . ?
C76 C77 C92 C93 29.8(7) . . . . ?
C76 C77 C92 C94 152.8(5) . . . . ?
C76 C77 C92 C95 -89.1(6) . . . . ?
C11 C12 C23 N22 -162.0(5) . . . . ?
C11 C12 C23 C24 20.1(8) . . . . ?
C11 C10 C48 C19 -150.2(6) . . . . ?
C11 C10 C48 C21 -19.8(11) . . . . ?
C11 C10 C48 C20 96.9(7) . . . . ?
C80 C70 C71 C72 -176.1(5) . . . . ?
C92 C77 C76 C75 174.9(5) . . . . ?
C40 C37 C36 C35 -176.5(5) . . . . ?
