#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063447.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_4063447
loop_
_publ_author_name
'Gaillard, Sylvain'
'Slawin, Alexandra M. Z.'
'Bonura, Allen T.'
'Stevens, Edwin D.'
'Nolan, Steven P.'
_publ_section_title
;
 Synthetic and Structural Studies of [AuCl3(NHC)] Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              394
_journal_paper_doi               10.1021/om900814e
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C27 H36 Au Cl3 N2,(C H2 Cl2)0.5'
_chemical_formula_sum            'C27.5 H37 Au Cl4 N2'
_chemical_formula_weight         734.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.649(10)
_cell_angle_beta                 105.992(8)
_cell_angle_gamma                107.01(4)
_cell_formula_units_Z            4
_cell_length_a                   10.553(2)
_cell_length_b                   16.412(3)
_cell_length_c                   19.067(4)
_cell_measurement_reflns_used    10399
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      1.52
_cell_volume                     3014.1(13)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16960
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    5.254
_exptl_absorpt_correction_T_max  0.8900
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10368
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0283P)²+25.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                7271
_reflns_number_total             10368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900814e_si_002.cif
_cod_data_source_block           AuCl3(IPr)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_cell_volume        3014.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C27.50 H37 Au Cl4 N2'
_cod_database_code               4063447
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.23162(4) 0.33909(2) 0.28959(2) 0.03036(12) Uani 1 1 d . . .
Cl1 Cl 0.2180(3) 0.22087(17) 0.35310(15) 0.0573(8) Uani 1 1 d . . .
Cl2 Cl 0.0173(3) 0.3364(2) 0.29334(18) 0.0581(8) Uani 1 1 d . . .
Cl3 Cl 0.4447(3) 0.34109(19) 0.28604(18) 0.0536(8) Uani 1 1 d . . .
C1 C 0.2480(9) 0.4446(6) 0.2370(5) 0.026(2) Uani 1 1 d . . .
N2 N 0.1938(8) 0.4524(5) 0.1670(4) 0.0264(18) Uani 1 1 d . . .
C3 C 0.2326(10) 0.5395(6) 0.1573(6) 0.035(2) Uani 1 1 d . . .
H3A H 0.2076 0.5629 0.1125 0.041 Uiso 1 1 calc R . .
N4 N 0.3225(8) 0.5250(5) 0.2722(4) 0.0284(18) Uani 1 1 d . . .
C4 C 0.3101(10) 0.5831(6) 0.2216(5) 0.033(2) Uani 1 1 d . . .
H4A H 0.3503 0.6437 0.2315 0.040 Uiso 1 1 calc R . .
C6 C 0.1098(9) 0.3881(6) 0.1045(5) 0.025(2) Uani 1 1 d . . .
C7 C 0.1761(10) 0.3495(6) 0.0664(5) 0.027(2) Uani 1 1 d . . .
C8 C 0.0942(12) 0.2982(7) 0.0019(6) 0.043(3) Uani 1 1 d . . .
H8A H 0.1360 0.2721 -0.0265 0.052 Uiso 1 1 calc R . .
C9 C -0.0459(13) 0.2840(8) -0.0221(6) 0.054(3) Uani 1 1 d . . .
H9A H -0.0994 0.2484 -0.0669 0.065 Uiso 1 1 calc R . .
C10 C -0.1097(11) 0.3198(8) 0.0169(6) 0.048(3) Uani 1 1 d . . .
H10A H -0.2075 0.3078 -0.0004 0.057 Uiso 1 1 calc R . .
C11 C -0.0332(9) 0.3745(6) 0.0827(5) 0.031(2) Uani 1 1 d . . .
C12 C 0.3318(10) 0.3658(7) 0.0920(6) 0.042(3) Uani 1 1 d . . .
H12A H 0.3675 0.3908 0.1448 0.050 Uiso 1 1 calc R . .
C13 C 0.3639(13) 0.2799(8) 0.0864(8) 0.066(4) Uani 1 1 d . . .
H13A H 0.4645 0.2909 0.1033 0.099 Uiso 1 1 calc R . .
H13B H 0.3272 0.2535 0.0352 0.099 Uiso 1 1 calc R . .
H13C H 0.3203 0.2411 0.1172 0.099 Uiso 1 1 calc R . .
C14 C 0.4047(13) 0.4289(10) 0.0488(9) 0.078(5) Uani 1 1 d . . .
H14A H 0.3848 0.4831 0.0539 0.117 Uiso 1 1 calc R . .
H14B H 0.3717 0.4054 -0.0031 0.117 Uiso 1 1 calc R . .
H14C H 0.5050 0.4391 0.0676 0.117 Uiso 1 1 calc R . .
C15 C -0.1042(11) 0.4168(8) 0.1239(6) 0.047(3) Uani 1 1 d . . .
H15A H -0.0374 0.4423 0.1733 0.056 Uiso 1 1 calc R . .
C16 C -0.2309(13) 0.3548(10) 0.1349(8) 0.069(4) Uani 1 1 d . . .
H16A H -0.2050 0.3098 0.1626 0.103 Uiso 1 1 calc R . .
H16B H -0.2978 0.3289 0.0870 0.103 Uiso 1 1 calc R . .
H16C H -0.2728 0.3852 0.1624 0.103 Uiso 1 1 calc R . .
C17 C -0.1423(16) 0.4903(10) 0.0830(8) 0.079(4) Uani 1 1 d U . .
H17A H -0.1874 0.5182 0.1105 0.119 Uiso 1 1 calc R . .
H17B H -0.2058 0.4669 0.0338 0.119 Uiso 1 1 calc R . .
H17C H -0.0578 0.5324 0.0789 0.119 Uiso 1 1 calc R . .
C18 C 0.4057(10) 0.5502(6) 0.3477(5) 0.032(2) Uani 1 1 d . . .
C19 C 0.3398(11) 0.5625(6) 0.3988(6) 0.036(3) Uani 1 1 d . . .
C20 C 0.4232(13) 0.5901(7) 0.4714(6) 0.047(3) Uani 1 1 d . . .
H20A H 0.3820 0.5966 0.5088 0.057 Uiso 1 1 calc R . .
C21 C 0.5634(14) 0.6076(7) 0.4887(7) 0.056(4) Uani 1 1 d . . .
H21A H 0.6195 0.6277 0.5379 0.067 Uiso 1 1 calc R . .
C22 C 0.6251(13) 0.5963(7) 0.4353(6) 0.050(3) Uani 1 1 d . . .
H22A H 0.7231 0.6092 0.4485 0.060 Uiso 1 1 calc R . .
C23 C 0.5486(11) 0.5672(7) 0.3646(6) 0.041(3) Uani 1 1 d . . .
C24 C 0.1853(12) 0.5492(7) 0.3798(6) 0.043(3) Uani 1 1 d . . .
H24A H 0.1387 0.5115 0.3319 0.052 Uiso 1 1 calc R . .
C25 C 0.1194(15) 0.5085(10) 0.4354(8) 0.075(4) Uani 1 1 d . . .
H25A H 0.1330 0.4523 0.4414 0.112 Uiso 1 1 calc R . .
H25B H 0.0198 0.5013 0.4187 0.112 Uiso 1 1 calc R . .
H25C H 0.1620 0.5452 0.4825 0.112 Uiso 1 1 calc R . .
C26 C 0.1637(15) 0.6382(9) 0.3688(9) 0.076(4) Uani 1 1 d . . .
H26A H 0.2064 0.6638 0.3317 0.114 Uiso 1 1 calc R . .
H26B H 0.2069 0.6759 0.4154 0.114 Uiso 1 1 calc R . .
H26C H 0.0641 0.6311 0.3523 0.114 Uiso 1 1 calc R . .
C27 C 0.6175(11) 0.5579(6) 0.3075(6) 0.042(3) Uani 1 1 d . . .
H27A H 0.5462 0.5185 0.2645 0.051 Uiso 1 1 calc R . .
C28 C 0.6754(13) 0.6464(8) 0.2803(7) 0.058(3) Uani 1 1 d . . .
H28A H 0.6002 0.6712 0.2625 0.088 Uiso 1 1 calc R . .
H28B H 0.7136 0.6380 0.2403 0.088 Uiso 1 1 calc R . .
H28C H 0.7486 0.6853 0.3210 0.088 Uiso 1 1 calc R . .
C29 C 0.7367(13) 0.5204(9) 0.3337(8) 0.071(4) Uani 1 1 d . . .
H29A H 0.7025 0.4646 0.3506 0.107 Uiso 1 1 calc R . .
H29B H 0.8101 0.5594 0.3743 0.107 Uiso 1 1 calc R . .
H29C H 0.7740 0.5131 0.2931 0.107 Uiso 1 1 calc R . .
Au31 Au 0.61411(4) 0.83701(2) 0.17938(2) 0.03319(13) Uani 1 1 d . . .
Cl31 Cl 0.4696(3) 0.71368(17) 0.10413(15) 0.0570(9) Uani 1 1 d . . .
Cl32 Cl 0.4659(3) 0.8232(2) 0.24826(19) 0.0629(9) Uani 1 1 d . . .
Cl33 Cl 0.7596(4) 0.8509(2) 0.11011(16) 0.0602(8) Uani 1 1 d . . .
C31 C 0.7354(10) 0.9463(6) 0.2430(5) 0.027(2) Uani 1 1 d . . .
N32 N 0.7429(8) 1.0263(5) 0.2250(4) 0.0262(18) Uani 1 1 d . . .
C33 C 0.8314(10) 1.0849(6) 0.2839(5) 0.033(2) Uani 1 1 d . . .
H33A H 0.8549 1.1455 0.2854 0.039 Uiso 1 1 calc R . .
C34 C 0.8785(11) 1.0425(6) 0.3383(5) 0.034(2) Uani 1 1 d . . .
H34A H 0.9401 1.0667 0.3857 0.041 Uiso 1 1 calc R . .
N35 N 0.8199(8) 0.9560(5) 0.3120(4) 0.0289(18) Uani 1 1 d . . .
C36 C 0.6814(9) 1.0498(6) 0.1544(5) 0.025(2) Uani 1 1 d . . .
C37 C 0.5490(11) 1.0571(6) 0.1371(5) 0.035(2) Uani 1 1 d . . .
C38 C 0.5024(11) 1.0899(7) 0.0731(6) 0.042(3) Uani 1 1 d . . .
H38A H 0.4121 1.0957 0.0602 0.050 Uiso 1 1 calc R . .
C39 C 0.5821(11) 1.1139(6) 0.0282(5) 0.037(3) Uani 1 1 d . . .
H39A H 0.5467 1.1358 -0.0160 0.044 Uiso 1 1 calc R . .
C40 C 0.7132(11) 1.1072(6) 0.0452(5) 0.036(2) Uani 1 1 d . . .
H40A H 0.7671 1.1242 0.0125 0.044 Uiso 1 1 calc R . .
C41 C 0.7692(10) 1.0754(6) 0.1103(5) 0.028(2) Uani 1 1 d . . .
C42 C 0.4586(13) 1.0335(8) 0.1884(6) 0.051(3) Uani 1 1 d . . .
H42A H 0.5064 1.0067 0.2298 0.062 Uiso 1 1 calc R . .
C43 C 0.3156(14) 0.9678(10) 0.1468(7) 0.073(4) Uani 1 1 d . . .
H43A H 0.3294 0.9160 0.1275 0.109 Uiso 1 1 calc R . .
H43B H 0.2676 0.9932 0.1060 0.109 Uiso 1 1 calc R . .
H43C H 0.2595 0.9526 0.1806 0.109 Uiso 1 1 calc R . .
C44 C 0.4407(16) 1.1129(9) 0.2197(7) 0.068(4) Uani 1 1 d . . .
H44A H 0.5318 1.1530 0.2466 0.103 Uiso 1 1 calc R . .
H44B H 0.3841 1.0975 0.2532 0.103 Uiso 1 1 calc R . .
H44C H 0.3943 1.1400 0.1797 0.103 Uiso 1 1 calc R . .
C45 C 0.9171(11) 1.0724(6) 0.1297(5) 0.037(2) Uani 1 1 d . . .
H45A H 0.9297 1.0337 0.1689 0.044 Uiso 1 1 calc R . .
C46 C 0.9517(13) 1.0389(9) 0.0648(7) 0.059(3) Uani 1 1 d . . .
H46A H 0.8879 0.9810 0.0454 0.088 Uiso 1 1 calc R . .
H46B H 1.0473 1.0371 0.0805 0.088 Uiso 1 1 calc R . .
H46C H 0.9422 1.0770 0.0263 0.088 Uiso 1 1 calc R . .
C47 C 1.0158(12) 1.1616(8) 0.1601(6) 0.056(3) Uani 1 1 d . . .
H47A H 0.9936 1.1829 0.2023 0.084 Uiso 1 1 calc R . .
H47B H 1.0063 1.2001 0.1220 0.084 Uiso 1 1 calc R . .
H47C H 1.1113 1.1597 0.1757 0.084 Uiso 1 1 calc R . .
C48 C 0.8593(10) 0.8920(6) 0.3564(5) 0.026(2) Uani 1 1 d . . .
C49 C 0.9657(11) 0.8625(6) 0.3448(6) 0.039(3) Uani 1 1 d . . .
C50 C 1.0146(12) 0.8104(7) 0.3941(6) 0.046(3) Uani 1 1 d . . .
H50A H 1.0865 0.7895 0.3882 0.056 Uiso 1 1 calc R . .
C51 C 0.9610(13) 0.7886(8) 0.4509(6) 0.052(3) Uani 1 1 d . . .
H51A H 0.9979 0.7540 0.4848 0.062 Uiso 1 1 calc R . .
C52 C 0.8563(12) 0.8154(7) 0.4597(6) 0.042(3) Uani 1 1 d . . .
H52A H 0.8193 0.7981 0.4990 0.051 Uiso 1 1 calc R . .
C53 C 0.8016(10) 0.8679(6) 0.4123(5) 0.030(2) Uani 1 1 d . . .
C54 C 1.0315(12) 0.8895(7) 0.2841(6) 0.045(3) Uani 1 1 d . . .
H54A H 0.9672 0.9127 0.2475 0.054 Uiso 1 1 calc R . .
C55 C 1.1665(19) 0.9605(12) 0.3142(10) 0.128(8) Uani 1 1 d . . .
H55A H 1.1511 1.0079 0.3395 0.192 Uiso 1 1 calc R . .
H55B H 1.2034 0.9808 0.2738 0.192 Uiso 1 1 calc R . .
H55C H 1.2332 0.9390 0.3490 0.192 Uiso 1 1 calc R . .
C56 C 1.0513(16) 0.8160(9) 0.2443(8) 0.072(4) Uani 1 1 d . . .
H56A H 1.0932 0.8369 0.2057 0.108 Uiso 1 1 calc R . .
H56B H 0.9611 0.7723 0.2221 0.108 Uiso 1 1 calc R . .
H56C H 1.1123 0.7909 0.2791 0.108 Uiso 1 1 calc R . .
C57 C 0.6907(13) 0.9013(7) 0.4278(6) 0.050(3) Uani 1 1 d . . .
H57A H 0.6542 0.9307 0.3851 0.060 Uiso 1 1 calc R . .
C58 C 0.7539(18) 0.9668(10) 0.4963(7) 0.083(5) Uani 1 1 d . . .
H58A H 0.8299 1.0139 0.4893 0.125 Uiso 1 1 calc R . .
H58B H 0.7898 0.9391 0.5388 0.125 Uiso 1 1 calc R . .
H58C H 0.6827 0.9896 0.5049 0.125 Uiso 1 1 calc R . .
C59 C 0.5704(13) 0.8274(9) 0.4360(8) 0.072(4) Uani 1 1 d . . .
H59A H 0.5307 0.7869 0.3910 0.108 Uiso 1 1 calc R . .
H59B H 0.4990 0.8499 0.4448 0.108 Uiso 1 1 calc R . .
H59C H 0.6044 0.7978 0.4777 0.108 Uiso 1 1 calc R . .
C61 C 0.6022(15) 0.2199(9) 0.4120(8) 0.073(4) Uani 1 1 d . . .
H61A H 0.5981 0.2456 0.4586 0.088 Uiso 1 1 calc R . .
H61B H 0.5193 0.2209 0.3725 0.088 Uiso 1 1 calc R . .
Cl61 Cl 0.6003(7) 0.1140(3) 0.4197(3) 0.129(2) Uani 1 1 d . . .
Cl62 Cl 0.7527(4) 0.2811(3) 0.3922(3) 0.0933(13) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Au Au -2.0133 8.8022 '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 Cl3 90.0(3) . . ?
C1 Au1 Cl2 90.3(3) . . ?
Cl3 Au1 Cl2 179.70(11) . . ?
C1 Au1 Cl1 178.2(3) . . ?
Cl3 Au1 Cl1 89.43(12) . . ?
Cl2 Au1 Cl1 90.28(12) . . ?
N2 C1 N4 107.4(8) . . ?
N2 C1 Au1 130.1(7) . . ?
N4 C1 Au1 122.4(6) . . ?
C1 N2 C3 108.7(8) . . ?
C1 N2 C6 131.1(7) . . ?
C3 N2 C6 120.2(7) . . ?
C4 C3 N2 107.8(8) . . ?
C4 C3 H3A 126.1 . . ?
N2 C3 H3A 126.1 . . ?
C1 N4 C4 108.3(8) . . ?
C1 N4 C18 128.8(7) . . ?
C4 N4 C18 122.9(8) . . ?
C3 C4 N4 107.8(8) . . ?
C3 C4 H4A 126.1 . . ?
N4 C4 H4A 126.1 . . ?
C7 C6 C11 123.7(9) . . ?
C7 C6 N2 118.8(8) . . ?
C11 C6 N2 117.3(8) . . ?
C8 C7 C6 116.7(9) . . ?
C8 C7 C12 121.0(9) . . ?
C6 C7 C12 122.2(9) . . ?
C9 C8 C7 121.5(11) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 121.1(11) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C9 C10 C11 121.0(10) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C6 C11 C10 115.9(9) . . ?
C6 C11 C15 123.5(9) . . ?
C10 C11 C15 120.5(9) . . ?
C14 C12 C7 111.7(9) . . ?
C14 C12 C13 110.7(10) . . ?
C7 C12 C13 109.9(9) . . ?
C14 C12 H12A 108.1 . . ?
C7 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 112.5(10) . . ?
C16 C15 C17 110.1(10) . . ?
C11 C15 C17 109.8(10) . . ?
C16 C15 H15A 108.1 . . ?
C11 C15 H15A 108.1 . . ?
C17 C15 H15A 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.5(9) . . ?
C19 C18 N4 117.7(9) . . ?
C23 C18 N4 118.6(9) . . ?
C18 C19 C20 116.9(10) . . ?
C18 C19 C24 123.7(9) . . ?
C20 C19 C24 119.3(10) . . ?
C21 C20 C19 120.1(11) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 120.8(11) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C23 C22 C21 121.3(12) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C22 C23 C18 117.2(11) . . ?
C22 C23 C27 120.4(10) . . ?
C18 C23 C27 122.3(10) . . ?
C25 C24 C19 114.5(10) . . ?
C25 C24 C26 110.4(11) . . ?
C19 C24 C26 107.5(9) . . ?
C25 C24 H24A 108.1 . . ?
C19 C24 H24A 108.1 . . ?
C26 C24 H24A 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 113.6(10) . . ?
C23 C27 C28 110.9(9) . . ?
C29 C27 C28 108.1(10) . . ?
C23 C27 H27A 108.0 . . ?
C29 C27 H27A 108.0 . . ?
C28 C27 H27A 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 Au31 Cl33 91.3(3) . . ?
C31 Au31 Cl32 88.9(3) . . ?
Cl33 Au31 Cl32 179.46(13) . . ?
C31 Au31 Cl31 178.1(3) . . ?
Cl33 Au31 Cl31 89.06(12) . . ?
Cl32 Au31 Cl31 90.72(12) . . ?
N35 C31 N32 106.4(8) . . ?
N35 C31 Au31 128.0(6) . . ?
N32 C31 Au31 125.6(6) . . ?
C31 N32 C33 108.8(7) . . ?
C31 N32 C36 127.2(7) . . ?
C33 N32 C36 123.7(7) . . ?
C34 C33 N32 108.6(8) . . ?
C34 C33 H33A 125.7 . . ?
N32 C33 H33A 125.7 . . ?
C33 C34 N35 106.4(8) . . ?
C33 C34 H34A 126.8 . . ?
N35 C34 H34A 126.8 . . ?
C31 N35 C34 109.8(7) . . ?
C31 N35 C48 129.8(8) . . ?
C34 N35 C48 120.2(8) . . ?
C37 C36 C41 123.0(8) . . ?
C37 C36 N32 120.4(8) . . ?
C41 C36 N32 116.0(8) . . ?
C38 C37 C36 117.8(9) . . ?
C38 C37 C42 120.2(10) . . ?
C36 C37 C42 121.9(9) . . ?
C39 C38 C37 121.3(10) . . ?
C39 C38 H38A 119.4 . . ?
C37 C38 H38A 119.4 . . ?
C38 C39 C40 121.2(9) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C39 C40 C41 120.9(9) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C36 C41 C40 115.7(9) . . ?
C36 C41 C45 124.2(9) . . ?
C40 C41 C45 120.0(8) . . ?
C44 C42 C37 109.8(10) . . ?
C44 C42 C43 110.7(11) . . ?
C37 C42 C43 110.5(9) . . ?
C44 C42 H42A 108.6 . . ?
C37 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 109.7(9) . . ?
C47 C45 C41 108.8(9) . . ?
C46 C45 C41 112.9(9) . . ?
C47 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C41 C45 H45A 108.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 122.2(8) . . ?
C53 C48 N35 119.5(9) . . ?
C49 C48 N35 118.0(8) . . ?
C50 C49 C48 117.1(9) . . ?
C50 C49 C54 120.1(10) . . ?
C48 C49 C54 122.7(9) . . ?
C51 C50 C49 121.0(11) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C52 C51 C50 121.0(10) . . ?
C52 C51 H51A 119.5 . . ?
C50 C51 H51A 119.5 . . ?
C51 C52 C53 121.2(10) . . ?
C51 C52 H52A 119.4 . . ?
C53 C52 H52A 119.4 . . ?
C48 C53 C52 117.4(10) . . ?
C48 C53 C57 123.3(9) . . ?
C52 C53 C57 119.1(9) . . ?
C56 C54 C55 110.8(12) . . ?
C56 C54 C49 112.9(10) . . ?
C55 C54 C49 110.4(10) . . ?
C56 C54 H54A 107.5 . . ?
C55 C54 H54A 107.5 . . ?
C49 C54 H54A 107.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C57 C59 110.5(9) . . ?
C53 C57 C58 110.0(11) . . ?
C59 C57 C58 111.2(11) . . ?
C53 C57 H57A 108.3 . . ?
C59 C57 H57A 108.3 . . ?
C58 C57 H57A 108.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Cl61 C61 Cl62 111.3(7) . . ?
Cl61 C61 H61A 109.4 . . ?
Cl62 C61 H61A 109.4 . . ?
Cl61 C61 H61B 109.4 . . ?
Cl62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
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 2.013(9) . ?
Au1 Cl3 2.259(3) . ?
Au1 Cl2 2.270(3) . ?
Au1 Cl1 2.306(3) . ?
C1 N2 1.327(11) . ?
C1 N4 1.364(11) . ?
N2 C3 1.398(12) . ?
N2 C6 1.455(11) . ?
C3 C4 1.319(13) . ?
C3 H3A 0.9500 . ?
N4 C4 1.384(11) . ?
N4 C18 1.439(12) . ?
C4 H4A 0.9500 . ?
C6 C7 1.390(13) . ?
C6 C11 1.397(12) . ?
C7 C8 1.378(14) . ?
C7 C12 1.518(13) . ?
C8 C9 1.367(16) . ?
C8 H8A 0.9500 . ?
C9 C10 1.354(16) . ?
C9 H9A 0.9500 . ?
C10 C11 1.409(14) . ?
C10 H10A 0.9500 . ?
C11 C15 1.503(15) . ?
C12 C14 1.507(15) . ?
C12 C13 1.551(15) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.496(16) . ?
C15 C17 1.545(17) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.384(14) . ?
C18 C23 1.392(14) . ?
C19 C20 1.399(14) . ?
C19 C24 1.516(15) . ?
C20 C21 1.363(17) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(17) . ?
C21 H21A 0.9500 . ?
C22 C23 1.354(15) . ?
C22 H22A 0.9500 . ?
C23 C27 1.494(15) . ?
C24 C25 1.494(16) . ?
C24 C26 1.555(15) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.528(15) . ?
C27 C28 1.565(15) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Au31 C31 2.002(9) . ?
Au31 Cl33 2.255(3) . ?
Au31 Cl32 2.272(3) . ?
Au31 Cl31 2.303(3) . ?
C31 N35 1.345(11) . ?
C31 N32 1.352(11) . ?
N32 C33 1.375(12) . ?
N32 C36 1.440(11) . ?
C33 C34 1.329(13) . ?
C33 H33A 0.9500 . ?
C34 N35 1.388(12) . ?
C34 H34A 0.9500 . ?
N35 C48 1.451(11) . ?
C36 C37 1.386(13) . ?
C36 C41 1.402(12) . ?
C37 C38 1.372(13) . ?
C37 C42 1.529(14) . ?
C38 C39 1.349(14) . ?
C38 H38A 0.9500 . ?
C39 C40 1.370(14) . ?
C39 H39A 0.9500 . ?
C40 C41 1.406(13) . ?
C40 H40A 0.9500 . ?
C41 C45 1.518(14) . ?
C42 C44 1.501(16) . ?
C42 C43 1.552(18) . ?
C42 H42A 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.514(15) . ?
C45 C46 1.515(14) . ?
C45 H45A 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C53 1.381(12) . ?
C48 C49 1.410(14) . ?
C49 C50 1.384(14) . ?
C49 C54 1.520(14) . ?
C50 C51 1.366(16) . ?
C50 H50A 0.9500 . ?
C51 C52 1.351(15) . ?
C51 H51A 0.9500 . ?
C52 C53 1.394(13) . ?
C52 H52A 0.9500 . ?
C53 C57 1.522(15) . ?
C54 C56 1.502(16) . ?
C54 C55 1.503(18) . ?
C54 H54A 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.526(17) . ?
C57 C58 1.526(17) . ?
C57 H57A 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 Cl61 1.743(14) . ?
C61 Cl62 1.758(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 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
Cl3 Au1 C1 N2 101.4(8) . . . . ?
Cl2 Au1 C1 N2 -78.5(8) . . . . ?
Cl3 Au1 C1 N4 -79.1(7) . . . . ?
Cl2 Au1 C1 N4 100.9(7) . . . . ?
N4 C1 N2 C3 -0.9(10) . . . . ?
Au1 C1 N2 C3 178.7(7) . . . . ?
N4 C1 N2 C6 177.8(9) . . . . ?
Au1 C1 N2 C6 -2.7(15) . . . . ?
C1 N2 C3 C4 0.2(11) . . . . ?
C6 N2 C3 C4 -178.6(8) . . . . ?
N2 C1 N4 C4 1.2(10) . . . . ?
Au1 C1 N4 C4 -178.4(6) . . . . ?
N2 C1 N4 C18 -176.9(9) . . . . ?
Au1 C1 N4 C18 3.6(13) . . . . ?
N2 C3 C4 N4 0.5(11) . . . . ?
C1 N4 C4 C3 -1.1(11) . . . . ?
C18 N4 C4 C3 177.1(9) . . . . ?
C1 N2 C6 C7 -85.1(12) . . . . ?
C3 N2 C6 C7 93.4(10) . . . . ?
C1 N2 C6 C11 100.4(11) . . . . ?
C3 N2 C6 C11 -81.1(11) . . . . ?
C11 C6 C7 C8 3.0(13) . . . . ?
N2 C6 C7 C8 -171.2(8) . . . . ?
C11 C6 C7 C12 -179.9(9) . . . . ?
N2 C6 C7 C12 5.9(12) . . . . ?
C6 C7 C8 C9 -2.0(15) . . . . ?
C12 C7 C8 C9 -179.1(10) . . . . ?
C7 C8 C9 C10 -0.2(18) . . . . ?
C8 C9 C10 C11 1.5(18) . . . . ?
C7 C6 C11 C10 -1.8(14) . . . . ?
N2 C6 C11 C10 172.5(8) . . . . ?
C7 C6 C11 C15 -179.7(9) . . . . ?
N2 C6 C11 C15 -5.4(13) . . . . ?
C9 C10 C11 C6 -0.5(16) . . . . ?
C9 C10 C11 C15 177.4(11) . . . . ?
C8 C7 C12 C14 75.9(13) . . . . ?
C6 C7 C12 C14 -101.1(12) . . . . ?
C8 C7 C12 C13 -47.4(13) . . . . ?
C6 C7 C12 C13 135.6(10) . . . . ?
C6 C11 C15 C16 -133.2(11) . . . . ?
C10 C11 C15 C16 49.0(14) . . . . ?
C6 C11 C15 C17 103.7(12) . . . . ?
C10 C11 C15 C17 -74.1(13) . . . . ?
C1 N4 C18 C19 -86.5(12) . . . . ?
C4 N4 C18 C19 95.7(11) . . . . ?
C1 N4 C18 C23 98.4(12) . . . . ?
C4 N4 C18 C23 -79.4(12) . . . . ?
C23 C18 C19 C20 -2.8(14) . . . . ?
N4 C18 C19 C20 -177.7(8) . . . . ?
C23 C18 C19 C24 176.1(9) . . . . ?
N4 C18 C19 C24 1.3(13) . . . . ?
C18 C19 C20 C21 3.2(14) . . . . ?
C24 C19 C20 C21 -175.8(9) . . . . ?
C19 C20 C21 C22 -1.7(16) . . . . ?
C20 C21 C22 C23 -0.4(17) . . . . ?
C21 C22 C23 C18 0.8(16) . . . . ?
C21 C22 C23 C27 178.3(10) . . . . ?
C19 C18 C23 C22 0.9(15) . . . . ?
N4 C18 C23 C22 175.7(9) . . . . ?
C19 C18 C23 C27 -176.5(9) . . . . ?
N4 C18 C23 C27 -1.7(14) . . . . ?
C18 C19 C24 C25 140.8(11) . . . . ?
C20 C19 C24 C25 -40.2(14) . . . . ?
C18 C19 C24 C26 -96.2(12) . . . . ?
C20 C19 C24 C26 82.8(12) . . . . ?
C22 C23 C27 C29 41.5(14) . . . . ?
C18 C23 C27 C29 -141.1(10) . . . . ?
C22 C23 C27 C28 -80.5(12) . . . . ?
C18 C23 C27 C28 96.9(12) . . . . ?
Cl33 Au31 C31 N35 -105.8(8) . . . . ?
Cl32 Au31 C31 N35 74.7(8) . . . . ?
Cl33 Au31 C31 N32 77.2(8) . . . . ?
Cl32 Au31 C31 N32 -102.2(8) . . . . ?
N35 C31 N32 C33 -0.7(10) . . . . ?
Au31 C31 N32 C33 176.7(7) . . . . ?
N35 C31 N32 C36 173.6(8) . . . . ?
Au31 C31 N32 C36 -9.0(13) . . . . ?
C31 N32 C33 C34 -0.2(11) . . . . ?
C36 N32 C33 C34 -174.8(9) . . . . ?
N32 C33 C34 N35 1.1(11) . . . . ?
N32 C31 N35 C34 1.4(11) . . . . ?
Au31 C31 N35 C34 -176.0(7) . . . . ?
N32 C31 N35 C48 -174.9(9) . . . . ?
Au31 C31 N35 C48 7.8(14) . . . . ?
C33 C34 N35 C31 -1.6(11) . . . . ?
C33 C34 N35 C48 175.1(8) . . . . ?
C31 N32 C36 C37 90.5(12) . . . . ?
C33 N32 C36 C37 -96.0(11) . . . . ?
C31 N32 C36 C41 -97.9(11) . . . . ?
C33 N32 C36 C41 75.6(11) . . . . ?
C41 C36 C37 C38 1.0(14) . . . . ?
N32 C36 C37 C38 172.0(9) . . . . ?
C41 C36 C37 C42 -176.4(9) . . . . ?
N32 C36 C37 C42 -5.4(14) . . . . ?
C36 C37 C38 C39 0.3(16) . . . . ?
C42 C37 C38 C39 177.8(10) . . . . ?
C37 C38 C39 C40 -0.6(17) . . . . ?
C38 C39 C40 C41 -0.4(16) . . . . ?
C37 C36 C41 C40 -1.9(13) . . . . ?
N32 C36 C41 C40 -173.3(8) . . . . ?
C37 C36 C41 C45 176.8(9) . . . . ?
N32 C36 C41 C45 5.4(13) . . . . ?
C39 C40 C41 C36 1.5(14) . . . . ?
C39 C40 C41 C45 -177.2(9) . . . . ?
C38 C37 C42 C44 -65.7(14) . . . . ?
C36 C37 C42 C44 111.7(12) . . . . ?
C38 C37 C42 C43 56.6(14) . . . . ?
C36 C37 C42 C43 -126.0(11) . . . . ?
C36 C41 C45 C47 -100.6(11) . . . . ?
C40 C41 C45 C47 78.1(11) . . . . ?
C36 C41 C45 C46 137.4(10) . . . . ?
C40 C41 C45 C46 -44.0(13) . . . . ?
C31 N35 C48 C53 -104.5(11) . . . . ?
C34 N35 C48 C53 79.6(12) . . . . ?
C31 N35 C48 C49 81.3(12) . . . . ?
C34 N35 C48 C49 -94.6(11) . . . . ?
C53 C48 C49 C50 -2.5(15) . . . . ?
N35 C48 C49 C50 171.6(9) . . . . ?
C53 C48 C49 C54 -179.2(9) . . . . ?
N35 C48 C49 C54 -5.1(14) . . . . ?
C48 C49 C50 C51 0.3(16) . . . . ?
C54 C49 C50 C51 177.1(11) . . . . ?
C49 C50 C51 C52 1.7(19) . . . . ?
C50 C51 C52 C53 -1.6(18) . . . . ?
C49 C48 C53 C52 2.6(14) . . . . ?
N35 C48 C53 C52 -171.4(9) . . . . ?
C49 C48 C53 C57 177.6(10) . . . . ?
N35 C48 C53 C57 3.7(14) . . . . ?
C51 C52 C53 C48 -0.5(15) . . . . ?
C51 C52 C53 C57 -175.8(11) . . . . ?
C50 C49 C54 C56 46.8(15) . . . . ?
C48 C49 C54 C56 -136.6(11) . . . . ?
C50 C49 C54 C55 -77.9(15) . . . . ?
C48 C49 C54 C55 98.7(15) . . . . ?
C48 C53 C57 C59 131.4(11) . . . . ?
C52 C53 C57 C59 -53.7(14) . . . . ?
C48 C53 C57 C58 -105.4(12) . . . . ?
C52 C53 C57 C58 69.5(13) . . . . ?
