#------------------------------------------------------------------------------
#$Date: 2023-02-23 10:51:21 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712384.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_7712384
loop_
_publ_author_name
'González Alférez, Macarena'
'Moreno, Juan J.'
'Maya, Celia'
'Campos, Jesús'
_publ_section_title
;
 Polarized Au(I)/Rh(I) Bimetallic Pairs Cooperatively Trigger Ligand
 non-Innocence and Bond Activation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00410D
_journal_year                    2023
_chemical_formula_moiety         'C68 H70 Au N P2 Rh, C3 H3.5'
_chemical_formula_sum            'C71 H73.5 Au N P2 Rh'
_chemical_formula_weight         1302.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-11-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.8643(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0998(7)
_cell_length_b                   24.7705(8)
_cell_length_c                   28.1675(9)
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      24.986
_cell_measurement_theta_min      2.258
_cell_volume                     15493.8(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            146359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         2.258
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8704.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       cube
_exptl_crystal_F_000             5284
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         13710
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0364
_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)+(0.0617P)²+72.4961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11500
_reflns_number_total             13710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00410d3.cif
_cod_data_source_block           '[(C9H7)(PPh3)(XylNC)RhAu(PCyp2ArXyl2)](NTf2)'
_cod_original_formula_sum        'C71 H73.50 Au N P2 Rh'
_cod_database_code               7712384
_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.
;
_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. Rigid bond restraints
 C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: H71A(0.5) H71B(0.5)
4.a Ternary CH refined with riding coordinates:
 C59(H59), C64(H64)
4.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C71(H71A,H71B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C2(H2), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32),
 C33(H33), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47), C53(H53),
  C54(H54), C55(H55), C72(H72), C73(H73), C74(H74)
4.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.02207(2) 0.79905(2) 0.03071(2) 0.04152(8) Uani 1 1 d . . . . .
Rh1 Rh -0.05976(2) 0.86403(2) -0.02934(2) 0.03579(10) Uani 1 1 d . . . . .
P1 P -0.12885(6) 0.81447(5) -0.01226(5) 0.0372(3) Uani 1 1 d . . . . .
P3 P 0.09445(6) 0.75876(6) 0.09997(5) 0.0486(3) Uani 1 1 d . . . . .
C1 C -0.0743(2) 0.8230(2) -0.0908(2) 0.0467(12) Uani 1 1 d . . . . .
C3 C 0.0167(2) 0.9217(2) 0.0049(2) 0.0481(12) Uani 1 1 d . . . . .
H3 H 0.057419 0.910304 0.021424 0.058 Uiso 1 1 calc R U . . .
C4 C -0.0239(2) 0.9294(2) 0.0296(2) 0.0471(12) Uani 1 1 d . . . . .
H4 H -0.017335 0.919561 0.063957 0.056 Uiso 1 1 calc R U . . .
C5 C -0.0770(2) 0.95472(18) -0.0070(2) 0.0478(12) Uani 1 1 d . . . . .
C7 C -0.1288(3) 0.9752(2) -0.0028(3) 0.0615(15) Uani 1 1 d . . . . .
H7 H -0.134202 0.973535 0.028883 0.074 Uiso 1 1 calc R U . . .
C8 C -0.1729(3) 0.9984(3) -0.0469(4) 0.081(2) Uani 1 1 d . . . . .
H8 H -0.208671 1.012484 -0.045055 0.097 Uiso 1 1 calc R U . . .
C9 C -0.1652(3) 1.0012(2) -0.0932(3) 0.078(2) Uani 1 1 d . . . . .
H9 H -0.195666 1.017627 -0.122157 0.094 Uiso 1 1 calc R U . . .
C10 C -0.1151(3) 0.9812(2) -0.0984(3) 0.0690(18) Uani 1 1 d . . . . .
H10 H -0.110722 0.983361 -0.130413 0.083 Uiso 1 1 calc R U . . .
C6 C -0.0698(2) 0.95696(19) -0.0550(2) 0.0510(13) Uani 1 1 d . . . . .
C2 C -0.0123(2) 0.93334(19) -0.0471(2) 0.0488(12) Uani 1 1 d . . . . .
H2 H 0.003038 0.926874 -0.072919 0.059 Uiso 1 1 calc R U . . .
C28 C -0.1229(2) 0.80465(19) 0.0541(2) 0.0422(11) Uani 1 1 d . . . . .
C11 C -0.1060(3) 0.8463(2) 0.0883(2) 0.0597(15) Uani 1 1 d . . . . .
H11 H -0.095453 0.879996 0.077974 0.072 Uiso 1 1 calc R U . . .
C12 C -0.1040(3) 0.8405(3) 0.1377(3) 0.0730(18) Uani 1 1 d . . . . .
H12 H -0.093132 0.870387 0.160631 0.088 Uiso 1 1 calc R U . . .
C13 C -0.1177(3) 0.7918(2) 0.1539(2) 0.0642(17) Uani 1 1 d . . . . .
H13 H -0.115297 0.787593 0.188140 0.077 Uiso 1 1 calc R U . . .
C14 C -0.1349(3) 0.7498(2) 0.1202(2) 0.0587(15) Uani 1 1 d . . . . .
H14 H -0.144813 0.716062 0.130914 0.070 Uiso 1 1 calc R U . . .
C15 C -0.1379(2) 0.7557(2) 0.0701(2) 0.0474(12) Uani 1 1 d . . . . .
H15 H -0.150403 0.726263 0.046742 0.057 Uiso 1 1 calc R U . . .
C16 C -0.2018(2) 0.84850(18) -0.04248(19) 0.0396(10) Uani 1 1 d . . . . .
C17 C -0.2418(3) 0.8525(2) -0.0186(2) 0.0537(13) Uani 1 1 d . . . . .
H17 H -0.231798 0.837032 0.014580 0.064 Uiso 1 1 calc R U . . .
C18 C -0.2967(3) 0.8787(3) -0.0424(3) 0.0675(17) Uani 1 1 d . . . . .
H18 H -0.324221 0.880430 -0.025803 0.081 Uiso 1 1 calc R U . . .
C19 C -0.3110(3) 0.9021(2) -0.0896(3) 0.0616(15) Uani 1 1 d . . . . .
H19 H -0.348100 0.920691 -0.105522 0.074 Uiso 1 1 calc R U . . .
C20 C -0.2720(3) 0.8986(3) -0.1138(2) 0.0650(16) Uani 1 1 d . . . . .
H20 H -0.282119 0.914644 -0.146691 0.078 Uiso 1 1 calc R U . . .
C21 C -0.2175(2) 0.8718(2) -0.0906(2) 0.0535(13) Uani 1 1 d . . . . .
H21 H -0.190783 0.869379 -0.108006 0.064 Uiso 1 1 calc R U . . .
C22 C -0.1439(2) 0.74607(19) -0.03941(19) 0.0416(11) Uani 1 1 d . . . . .
C23 C -0.2014(3) 0.7289(2) -0.0687(2) 0.0528(13) Uani 1 1 d . . . . .
H23 H -0.234216 0.753305 -0.076395 0.063 Uiso 1 1 calc R U . . .
C24 C -0.2120(3) 0.6765(2) -0.0872(3) 0.0618(16) Uani 1 1 d . . . . .
H24 H -0.251744 0.665240 -0.107984 0.074 Uiso 1 1 calc R U . . .
C25 C -0.1651(3) 0.6408(2) -0.0755(3) 0.0663(17) Uani 1 1 d . . . . .
H25 H -0.172403 0.604818 -0.087969 0.080 Uiso 1 1 calc R U . . .
C26 C -0.1074(3) 0.6571(2) -0.0457(3) 0.0669(17) Uani 1 1 d . . . . .
H26 H -0.074919 0.632292 -0.037132 0.080 Uiso 1 1 calc R U . . .
C27 C -0.0970(3) 0.7101(2) -0.0283(3) 0.0557(14) Uani 1 1 d . . . . .
H27 H -0.057044 0.721676 -0.008482 0.067 Uiso 1 1 calc R U . . .
N1 N -0.0842(2) 0.8034(2) -0.13065(17) 0.0552(12) Uani 1 1 d . . . . .
C29 C -0.0852(3) 0.7892(3) -0.1789(2) 0.0666(18) Uani 1 1 d . . . . .
C30 C -0.0923(3) 0.8327(3) -0.2142(2) 0.079(2) Uani 1 1 d . . . . .
C31 C -0.0883(4) 0.8187(5) -0.2603(3) 0.114(4) Uani 1 1 d . . . . .
H31 H -0.091558 0.845640 -0.285214 0.136 Uiso 1 1 calc R U . . .
C32 C -0.0791(5) 0.7630(6) -0.2704(4) 0.128(4) Uani 1 1 d . . . . .
H32 H -0.074963 0.753879 -0.301627 0.153 Uiso 1 1 calc R U . . .
C33 C 0.0640(3) 0.7660(3) -0.0893(2) 0.081(2) Uani 1 1 d . . . . .
H33 H 0.038817 0.746336 -0.118673 0.097 Uiso 1 1 calc R U . . .
C34 C -0.0802(3) 0.7356(3) -0.1905(3) 0.078(2) Uani 1 1 d . . . . .
C35 C -0.0794(5) 0.6921(3) -0.1546(3) 0.098(3) Uani 1 1 d . . . . .
H35A H -0.050367 0.701034 -0.119972 0.148 Uiso 1 1 calc R U . . .
H35B H -0.067683 0.658175 -0.165990 0.148 Uiso 1 1 calc R U . . .
H35C H -0.119603 0.688269 -0.154060 0.148 Uiso 1 1 calc R U . . .
C36 C -0.1028(5) 0.8884(3) -0.2013(3) 0.104(3) Uani 1 1 d . . . . .
H36A H -0.134292 0.888415 -0.187409 0.155 Uiso 1 1 calc R U . . .
H36B H -0.115673 0.910771 -0.232464 0.155 Uiso 1 1 calc R U . . .
H36C H -0.065512 0.903085 -0.175559 0.155 Uiso 1 1 calc R U . . .
C37 C 0.1663(3) 0.7382(3) 0.0957(2) 0.0622(17) Uani 1 1 d . . . . .
C38 C 0.1712(3) 0.7392(3) 0.0475(2) 0.0656(17) Uani 1 1 d . . . . .
C39 C 0.2186(5) 0.7139(4) 0.0411(3) 0.127(4) Uani 1 1 d . U . . .
H39 H 0.219495 0.711964 0.007690 0.152 Uiso 1 1 calc R U . . .
C40 C 0.2642(6) 0.6916(7) 0.0817(5) 0.231(10) Uani 1 1 d . U . . .
H40 H 0.296742 0.674393 0.076702 0.277 Uiso 1 1 calc R U . . .
C41 C 0.2631(5) 0.6939(6) 0.1307(4) 0.193(8) Uani 1 1 d . U . . .
H41 H 0.296178 0.680346 0.159413 0.232 Uiso 1 1 calc R U . . .
C42 C 0.2145(4) 0.7158(4) 0.1376(3) 0.100(3) Uani 1 1 d . U . . .
C43 C 0.2228(4) 0.7193(6) 0.1941(4) 0.115(4) Uani 1 1 d . . . . .
C44 C 0.2084(4) 0.6674(5) 0.2154(3) 0.109(4) Uani 1 1 d . . . . .
C45 C 0.2176(5) 0.6712(7) 0.2678(4) 0.148(6) Uani 1 1 d . . . . .
H45 H 0.209042 0.640920 0.284552 0.178 Uiso 1 1 calc R U . . .
C46 C 0.2390(6) 0.7183(8) 0.2954(4) 0.142(6) Uani 1 1 d . . . . .
H46 H 0.242688 0.719575 0.330231 0.171 Uiso 1 1 calc R U . . .
C47 C 0.2545(5) 0.7617(7) 0.2757(5) 0.148(6) Uani 1 1 d . . . . .
H47 H 0.270421 0.792155 0.297263 0.178 Uiso 1 1 calc R U . . .
C48 C 0.2480(5) 0.7640(7) 0.2234(5) 0.141(5) Uani 1 1 d . . . . .
C49 C 0.1910(5) 0.6167(5) 0.1872(4) 0.138(5) Uani 1 1 d . . . . .
H49A H 0.173645 0.624087 0.150134 0.207 Uiso 1 1 calc R U . . .
H49B H 0.161068 0.598329 0.197105 0.207 Uiso 1 1 calc R U . . .
H49C H 0.226533 0.593603 0.195479 0.207 Uiso 1 1 calc R U . . .
C50 C 0.2690(5) 0.8089(6) 0.1989(6) 0.162(6) Uani 1 1 d . . . . .
H50A H 0.310286 0.801554 0.201994 0.243 Uiso 1 1 calc R U . . .
H50B H 0.268142 0.843013 0.216176 0.243 Uiso 1 1 calc R U . . .
H50C H 0.242468 0.811528 0.162346 0.243 Uiso 1 1 calc R U . . .
C51 C 0.1308(2) 0.7679(2) -0.0002(2) 0.0470(12) Uani 1 1 d . . . . .
C52 C 0.0934(4) 0.7391(3) -0.0434(3) 0.0706(18) Uani 1 1 d . . . . .
C53 C -0.0762(4) 0.7237(4) -0.2364(3) 0.105(3) Uani 1 1 d . . . . .
H53 H -0.071408 0.687246 -0.244497 0.126 Uiso 1 1 calc R U . . .
C54 C 0.0703(3) 0.8210(4) -0.0933(2) 0.074(2) Uani 1 1 d . . . . .
H54 H 0.049211 0.838929 -0.125024 0.089 Uiso 1 1 calc R U . . .
C55 C 0.1069(3) 0.8492(2) -0.0516(2) 0.0571(15) Uani 1 1 d . . . . .
H55 H 0.110954 0.887079 -0.054275 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1391(2) 0.8229(2) -0.0042(2) 0.0464(12) Uani 1 1 d . . . . .
C57 C 0.0870(6) 0.6786(3) -0.0405(4) 0.141(5) Uani 1 1 d . . . . .
H57A H 0.045501 0.667997 -0.061744 0.211 Uiso 1 1 calc R U . . .
H57B H 0.096483 0.667991 -0.004640 0.211 Uiso 1 1 calc R U . . .
H57C H 0.114704 0.660493 -0.053154 0.211 Uiso 1 1 calc R U . . .
C58 C 0.1832(3) 0.8537(3) 0.0398(3) 0.0682(17) Uani 1 1 d . . . . .
H58A H 0.168144 0.856778 0.067351 0.102 Uiso 1 1 calc R U . . .
H58B H 0.188538 0.889893 0.028073 0.102 Uiso 1 1 calc R U . . .
H58C H 0.221945 0.834771 0.052764 0.102 Uiso 1 1 calc R U . . .
C59 C 0.1102(3) 0.8057(3) 0.1543(2) 0.0656(18) Uani 1 1 d . . . . .
H59 H 0.147332 0.792750 0.183218 0.079 Uiso 1 1 calc R U . . .
C60 C 0.1196(4) 0.8626(3) 0.1446(3) 0.0737(19) Uani 1 1 d . . . . .
H60A H 0.089923 0.874193 0.110548 0.088 Uiso 1 1 calc R U . . .
H60B H 0.160637 0.868132 0.145442 0.088 Uiso 1 1 calc R U . . .
C61 C 0.1110(5) 0.8944(4) 0.1880(3) 0.100(3) Uani 1 1 d . . . . .
H61A H 0.150495 0.903282 0.215447 0.120 Uiso 1 1 calc R U . . .
H61B H 0.089036 0.928501 0.174510 0.120 Uiso 1 1 calc R U . . .
C62 C 0.0772(8) 0.8607(4) 0.2077(5) 0.177(7) Uani 1 1 d . . . . .
H62A H 0.040532 0.879871 0.206281 0.212 Uiso 1 1 calc R U . . .
H62B H 0.101567 0.851381 0.244028 0.212 Uiso 1 1 calc R U . . .
C63 C 0.0594(5) 0.8084(3) 0.1745(4) 0.104(3) Uani 1 1 d . . . . .
H63A H 0.059511 0.776445 0.195597 0.125 Uiso 1 1 calc R U . . .
H63B H 0.019363 0.811917 0.145955 0.125 Uiso 1 1 calc R U . . .
C64 C 0.0676(3) 0.6953(2) 0.1172(3) 0.0644(17) Uani 1 1 d . . . . .
H64 H 0.096675 0.683612 0.151995 0.077 Uiso 1 1 calc R U . . .
C65 C 0.0611(4) 0.6507(3) 0.0792(3) 0.081(2) Uani 1 1 d . . . . .
H65A H 0.100793 0.635711 0.083293 0.098 Uiso 1 1 calc R U . . .
H65B H 0.039846 0.663280 0.043345 0.098 Uiso 1 1 calc R U . . .
C66 C 0.0239(5) 0.6095(3) 0.0939(4) 0.110(3) Uani 1 1 d . . . . .
H66A H 0.003482 0.584439 0.064959 0.132 Uiso 1 1 calc R U . . .
H66B H 0.049552 0.588338 0.124312 0.132 Uiso 1 1 calc R U . . .
C67 C -0.0209(4) 0.6423(4) 0.1059(4) 0.102(3) Uani 1 1 d . . . . .
H67A H -0.027314 0.626821 0.135776 0.123 Uiso 1 1 calc R U . . .
H67B H -0.060008 0.642822 0.075973 0.123 Uiso 1 1 calc R U . . .
C68 C 0.0043(3) 0.6989(3) 0.1181(3) 0.083(2) Uani 1 1 d . . . . .
H68A H 0.006548 0.710481 0.152440 0.099 Uiso 1 1 calc R U . . .
H68B H -0.021029 0.724856 0.091927 0.099 Uiso 1 1 calc R U . . .
C71 C 0.000000 0.5849(6) 0.250000 0.125(5) Uani 1 2 d S T P . .
H71A H -0.008271 0.561065 0.219808 0.150 Uiso 0.5 1 calc R U P . .
H71B H 0.008271 0.561066 0.280193 0.150 Uiso 0.5 1 calc R U P . .
C72 C 0.0532(5) 0.6125(4) 0.2577(4) 0.102(3) Uani 1 1 d . . . . .
H72 H 0.089293 0.593294 0.263149 0.123 Uiso 1 1 calc R U . . .
C73 C 0.0525(4) 0.6678(3) 0.2573(3) 0.082(2) Uani 1 1 d . . . . .
H73 H 0.088149 0.687350 0.262124 0.098 Uiso 1 1 calc R U . . .
C74 C 0.000000 0.6949(4) 0.250000 0.079(3) Uani 1 2 d S T P . .
H74 H 0.000001 0.733289 0.250002 0.095 Uiso 1 2 calc R U P . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
P3 Au1 Rh1 164.36(4) . . ?
P1 Rh1 Au1 87.75(3) . . ?
P1 Rh1 C5 103.55(13) . . ?
P1 Rh1 C6 126.05(14) . . ?
C1 Rh1 Au1 94.91(16) . . ?
C1 Rh1 P1 90.77(14) . . ?
C1 Rh1 C3 124.0(2) . . ?
C1 Rh1 C4 159.2(2) . . ?
C1 Rh1 C5 137.6(2) . . ?
C1 Rh1 C6 105.9(2) . . ?
C1 Rh1 C2 97.8(2) . . ?
C3 Rh1 Au1 79.88(13) . . ?
C3 Rh1 P1 143.70(15) . . ?
C3 Rh1 C4 36.94(19) . . ?
C3 Rh1 C5 59.23(18) . . ?
C3 Rh1 C6 59.06(19) . . ?
C4 Rh1 Au1 89.35(13) . . ?
C4 Rh1 P1 109.77(14) . . ?
C4 Rh1 C5 35.79(18) . . ?
C4 Rh1 C6 59.60(19) . . ?
C5 Rh1 Au1 124.85(13) . . ?
C6 Rh1 Au1 138.90(13) . . ?
C6 Rh1 C5 34.61(19) . . ?
C2 Rh1 Au1 107.34(14) . . ?
C2 Rh1 P1 161.82(15) . . ?
C2 Rh1 C3 36.3(2) . . ?
C2 Rh1 C4 61.6(2) . . ?
C2 Rh1 C5 59.67(19) . . ?
C2 Rh1 C6 36.01(19) . . ?
C28 P1 Rh1 121.00(18) . . ?
C28 P1 C22 103.1(2) . . ?
C16 P1 Rh1 107.65(15) . . ?
C16 P1 C28 102.5(2) . . ?
C16 P1 C22 103.4(2) . . ?
C22 P1 Rh1 117.00(15) . . ?
C37 P3 Au1 119.22(18) . . ?
C59 P3 Au1 106.09(19) . . ?
C59 P3 C37 109.4(3) . . ?
C64 P3 Au1 111.7(2) . . ?
C64 P3 C37 102.5(3) . . ?
C64 P3 C59 107.4(3) . . ?
N1 C1 Rh1 172.8(5) . . ?
Rh1 C3 H3 123.0 . . ?
C4 C3 Rh1 71.7(3) . . ?
C4 C3 H3 125.4 . . ?
C2 C3 Rh1 71.5(3) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.2(5) . . ?
Rh1 C4 H4 115.8 . . ?
C3 C4 Rh1 71.4(3) . . ?
C3 C4 H4 126.3 . . ?
C3 C4 C5 107.4(5) . . ?
C5 C4 Rh1 78.7(3) . . ?
C5 C4 H4 126.3 . . ?
C4 C5 Rh1 65.5(3) . . ?
C7 C5 Rh1 127.7(4) . . ?
C7 C5 C4 132.3(6) . . ?
C7 C5 C6 120.6(5) . . ?
C6 C5 Rh1 72.1(3) . . ?
C6 C5 C4 107.1(5) . . ?
C5 C7 H7 121.1 . . ?
C5 C7 C8 117.8(6) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C6 118.7(7) . . ?
C6 C10 H10 120.6 . . ?
C5 C6 Rh1 73.3(3) . . ?
C5 C6 C2 107.4(5) . . ?
C10 C6 Rh1 128.3(4) . . ?
C10 C6 C5 119.7(6) . . ?
C10 C6 C2 132.9(6) . . ?
C2 C6 Rh1 65.4(3) . . ?
Rh1 C2 H2 115.4 . . ?
C3 C2 Rh1 72.2(3) . . ?
C3 C2 C6 108.1(5) . . ?
C3 C2 H2 126.0 . . ?
C6 C2 Rh1 78.5(3) . . ?
C6 C2 H2 126.0 . . ?
C11 C28 P1 120.3(4) . . ?
C11 C28 C15 118.4(5) . . ?
C15 C28 P1 121.3(4) . . ?
C28 C11 H11 119.4 . . ?
C28 C11 C12 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(6) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C28 C15 C14 120.3(5) . . ?
C28 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 P1 122.2(4) . . ?
C17 C16 C21 118.1(5) . . ?
C21 C16 P1 119.7(4) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(5) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.5(6) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.6(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P1 121.6(4) . . ?
C27 C22 P1 119.4(4) . . ?
C27 C22 C23 119.0(5) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(6) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.7(6) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C1 N1 C29 165.5(5) . . ?
N1 C29 C30 116.0(6) . . ?
C34 C29 N1 120.1(6) . . ?
C34 C29 C30 123.9(6) . . ?
C29 C30 C36 121.3(6) . . ?
C31 C30 C29 115.4(8) . . ?
C31 C30 C36 123.3(8) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(9) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.4 . . ?
C53 C32 C31 121.3(8) . . ?
C53 C32 H32 119.4 . . ?
C52 C33 H33 119.3 . . ?
C54 C33 H33 119.3 . . ?
C54 C33 C52 121.5(6) . . ?
C29 C34 C35 121.3(6) . . ?
C53 C34 C29 118.4(8) . . ?
C53 C34 C35 120.3(8) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P3 119.3(5) . . ?
C38 C37 C42 117.6(5) . . ?
C42 C37 P3 122.8(4) . . ?
C37 C38 C51 127.2(5) . . ?
C39 C38 C37 120.3(6) . . ?
C39 C38 C51 112.4(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.0(7) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(7) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C43 125.6(6) . . ?
C41 C42 C37 120.6(7) . . ?
C41 C42 C43 113.4(7) . . ?
C44 C43 C42 114.0(11) . . ?
C48 C43 C42 121.3(12) . . ?
C48 C43 C44 124.3(10) . . ?
C45 C44 C43 113.0(12) . . ?
C45 C44 C49 121.6(11) . . ?
C49 C44 C43 125.3(8) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(13) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 H46 118.3 . . ?
C47 C46 C45 123.4(12) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 119.0 . . ?
C46 C47 C48 122.0(16) . . ?
C48 C47 H47 119.0 . . ?
C43 C48 C47 115.8(15) . . ?
C43 C48 C50 118.2(12) . . ?
C47 C48 C50 126.0(17) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C38 120.9(5) . . ?
C56 C51 C38 118.4(5) . . ?
C56 C51 C52 119.7(5) . . ?
C33 C52 C51 119.4(6) . . ?
C33 C52 C57 120.3(7) . . ?
C51 C52 C57 120.3(7) . . ?
C32 C53 C34 120.9(10) . . ?
C32 C53 H53 119.6 . . ?
C34 C53 H53 119.6 . . ?
C33 C54 H54 120.2 . . ?
C55 C54 C33 119.5(6) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.9(6) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 119.0(5) . . ?
C51 C56 C58 120.9(5) . . ?
C55 C56 C58 120.0(5) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
P3 C59 H59 107.7 . . ?
C60 C59 P3 116.5(4) . . ?
C60 C59 H59 107.7 . . ?
C60 C59 C63 103.2(5) . . ?
C63 C59 P3 113.5(6) . . ?
C63 C59 H59 107.7 . . ?
C59 C60 H60A 110.7 . . ?
C59 C60 H60B 110.7 . . ?
C59 C60 C61 105.4(6) . . ?
H60A C60 H60B 108.8 . . ?
C61 C60 H60A 110.7 . . ?
C61 C60 H60B 110.7 . . ?
C60 C61 H61A 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C62 C61 C60 106.5(7) . . ?
C62 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
C61 C62 C63 108.7(7) . . ?
H62A C62 H62B 108.3 . . ?
C63 C62 H62A 109.9 . . ?
C63 C62 H62B 109.9 . . ?
C59 C63 C62 100.7(8) . . ?
C59 C63 H63A 111.6 . . ?
C59 C63 H63B 111.6 . . ?
C62 C63 H63A 111.6 . . ?
C62 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
P3 C64 H64 108.8 . . ?
C65 C64 P3 113.0(4) . . ?
C65 C64 H64 108.8 . . ?
C65 C64 C68 102.9(7) . . ?
C68 C64 P3 114.1(4) . . ?
C68 C64 H64 108.8 . . ?
C64 C65 H65A 111.3 . . ?
C64 C65 H65B 111.3 . . ?
C64 C65 C66 102.1(7) . . ?
H65A C65 H65B 109.2 . . ?
C66 C65 H65A 111.3 . . ?
C66 C65 H65B 111.3 . . ?
C65 C66 H66A 110.8 . . ?
C65 C66 H66B 110.8 . . ?
H66A C66 H66B 108.9 . . ?
C67 C66 C65 104.6(7) . . ?
C67 C66 H66A 110.8 . . ?
C67 C66 H66B 110.8 . . ?
C66 C67 H67A 110.3 . . ?
C66 C67 H67B 110.3 . . ?
C66 C67 C68 107.0(7) . . ?
H67A C67 H67B 108.6 . . ?
C68 C67 H67A 110.3 . . ?
C68 C67 H67B 110.3 . . ?
C64 C68 H68A 110.8 . . ?
C64 C68 H68B 110.8 . . ?
C67 C68 C64 104.9(6) . . ?
C67 C68 H68A 110.8 . . ?
C67 C68 H68B 110.8 . . ?
H68A C68 H68B 108.8 . . ?
H71A C71 H71B 106.7 . . ?
C72 C71 H71A 107.0 . . ?
C72 C71 H71A 107.0 2 . ?
C72 C71 H71B 107.0 . . ?
C72 C71 H71B 107.0 2 . ?
C72 C71 C72 121.3(13) 2 . ?
C71 C72 H72 120.6 . . ?
C73 C72 C71 118.7(10) . . ?
C73 C72 H72 120.6 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 119.9(9) . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C73 121.4(10) 2 . ?
C73 C74 H74 119.3 . . ?
C73 C74 H74 119.3 2 . ?
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 Rh1 2.5978(4) . ?
Au1 P3 2.2805(13) . ?
Rh1 P1 2.2657(12) . ?
Rh1 C1 1.919(6) . ?
Rh1 C3 2.233(5) . ?
Rh1 C4 2.237(5) . ?
Rh1 C5 2.412(5) . ?
Rh1 C6 2.397(5) . ?
Rh1 C2 2.224(5) . ?
P1 C28 1.834(5) . ?
P1 C16 1.833(5) . ?
P1 C22 1.836(5) . ?
P3 C37 1.852(5) . ?
P3 C59 1.841(7) . ?
P3 C64 1.835(6) . ?
C1 N1 1.159(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.416(8) . ?
C3 C2 1.387(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.438(7) . ?
C5 C7 1.397(8) . ?
C5 C6 1.430(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.407(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(10) . ?
C10 H10 0.9500 . ?
C10 C6 1.417(8) . ?
C6 C2 1.438(8) . ?
C2 H2 0.9500 . ?
C28 C11 1.362(8) . ?
C28 C15 1.389(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 C21 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.365(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(8) . ?
C22 C27 1.376(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(8) . ?
C27 H27 0.9500 . ?
N1 C29 1.396(7) . ?
C29 C30 1.432(10) . ?
C29 C34 1.382(10) . ?
C30 C31 1.382(11) . ?
C30 C36 1.474(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.442(16) . ?
C32 H32 0.9500 . ?
C32 C53 1.349(15) . ?
C33 H33 0.9500 . ?
C33 C52 1.380(10) . ?
C33 C54 1.379(11) . ?
C34 C35 1.472(11) . ?
C34 C53 1.366(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.408(8) . ?
C37 C42 1.410(9) . ?
C38 C39 1.377(8) . ?
C38 C51 1.498(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.358(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(10) . ?
C42 C43 1.528(11) . ?
C43 C44 1.514(16) . ?
C43 C48 1.374(18) . ?
C44 C45 1.408(12) . ?
C44 C49 1.457(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.330(19) . ?
C47 H47 0.9500 . ?
C47 C48 1.421(16) . ?
C48 C50 1.498(18) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.397(9) . ?
C51 C56 1.388(8) . ?
C52 C57 1.512(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.356(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.416(8) . ?
C56 C58 1.492(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.471(9) . ?
C59 C63 1.538(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.535(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.420(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.557(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 1.0000 . ?
C64 C65 1.505(10) . ?
C64 C68 1.538(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.516(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.492(12) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.514(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.393(11) . ?
C71 C72 1.393(11) 2 ?
C72 H72 0.9500 . ?
C72 C73 1.370(11) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(9) . ?
C74 H74 0.9500 . ?
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
Au1 P3 C37 C38 -10.8(7) . . . . ?
Au1 P3 C37 C42 176.5(7) . . . . ?
Au1 P3 C59 C60 -47.5(6) . . . . ?
Au1 P3 C59 C63 72.2(5) . . . . ?
Au1 P3 C64 C65 71.9(5) . . . . ?
Au1 P3 C64 C68 -45.3(6) . . . . ?
Rh1 P1 C28 C11 40.6(5) . . . . ?
Rh1 P1 C28 C15 -142.4(4) . . . . ?
Rh1 P1 C16 C17 -139.8(4) . . . . ?
Rh1 P1 C16 C21 39.4(4) . . . . ?
Rh1 P1 C22 C23 -126.7(4) . . . . ?
Rh1 P1 C22 C27 56.3(4) . . . . ?
Rh1 C3 C4 C5 -71.2(3) . . . . ?
Rh1 C3 C2 C6 71.1(3) . . . . ?
Rh1 C4 C5 C7 119.5(6) . . . . ?
Rh1 C4 C5 C6 -60.4(3) . . . . ?
Rh1 C5 C7 C8 -91.0(6) . . . . ?
Rh1 C5 C6 C10 125.0(5) . . . . ?
Rh1 C5 C6 C2 -56.7(3) . . . . ?
Rh1 C6 C2 C3 -66.8(3) . . . . ?
P1 C28 C11 C12 176.9(5) . . . . ?
P1 C28 C15 C14 -178.0(4) . . . . ?
P1 C16 C17 C18 179.7(5) . . . . ?
P1 C16 C21 C20 -178.8(5) . . . . ?
P1 C22 C23 C24 -177.5(4) . . . . ?
P1 C22 C27 C26 176.2(5) . . . . ?
P3 C37 C38 C39 -166.4(8) . . . . ?
P3 C37 C38 C51 16.8(10) . . . . ?
P3 C37 C42 C41 170.3(11) . . . . ?
P3 C37 C42 C43 -18.0(15) . . . . ?
P3 C59 C60 C61 162.0(5) . . . . ?
P3 C59 C63 C62 -165.0(7) . . . . ?
P3 C64 C65 C66 -165.7(5) . . . . ?
P3 C64 C68 C67 152.1(5) . . . . ?
C1 N1 C29 C30 -50(3) . . . . ?
C1 N1 C29 C34 130(2) . . . . ?
C3 C4 C5 Rh1 66.2(3) . . . . ?
C3 C4 C5 C7 -174.3(5) . . . . ?
C3 C4 C5 C6 5.7(5) . . . . ?
C4 C3 C2 Rh1 -62.2(4) . . . . ?
C4 C3 C2 C6 8.9(6) . . . . ?
C4 C5 C7 C8 179.3(5) . . . . ?
C4 C5 C6 Rh1 56.3(3) . . . . ?
C4 C5 C6 C10 -178.7(5) . . . . ?
C4 C5 C6 C2 -0.4(5) . . . . ?
C5 C7 C8 C9 -0.3(9) . . . . ?
C5 C6 C2 Rh1 61.6(3) . . . . ?
C5 C6 C2 C3 -5.2(5) . . . . ?
C7 C5 C6 Rh1 -123.7(5) . . . . ?
C7 C5 C6 C10 1.3(7) . . . . ?
C7 C5 C6 C2 179.6(5) . . . . ?
C7 C8 C9 C10 0.8(11) . . . . ?
C8 C9 C10 C6 -0.2(10) . . . . ?
C9 C10 C6 Rh1 90.8(7) . . . . ?
C9 C10 C6 C5 -0.8(8) . . . . ?
C9 C10 C6 C2 -178.6(6) . . . . ?
C10 C6 C2 Rh1 -120.4(6) . . . . ?
C10 C6 C2 C3 172.8(6) . . . . ?
C6 C5 C7 C8 -0.7(8) . . . . ?
C2 C3 C4 Rh1 62.1(4) . . . . ?
C2 C3 C4 C5 -9.1(6) . . . . ?
C28 P1 C16 C17 -11.2(5) . . . . ?
C28 P1 C16 C21 168.0(4) . . . . ?
C28 P1 C22 C23 97.9(4) . . . . ?
C28 P1 C22 C27 -79.1(4) . . . . ?
C28 C11 C12 C13 1.6(11) . . . . ?
C11 C28 C15 C14 -0.9(8) . . . . ?
C11 C12 C13 C14 -1.7(11) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C13 C14 C15 C28 0.7(9) . . . . ?
C15 C28 C11 C12 -0.2(9) . . . . ?
C16 P1 C28 C11 -79.0(5) . . . . ?
C16 P1 C28 C15 97.9(4) . . . . ?
C16 P1 C22 C23 -8.6(5) . . . . ?
C16 P1 C22 C27 174.5(4) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C17 C16 C21 C20 0.4(8) . . . . ?
C17 C18 C19 C20 1.4(10) . . . . ?
C18 C19 C20 C21 -0.4(10) . . . . ?
C19 C20 C21 C16 -0.5(10) . . . . ?
C21 C16 C17 C18 0.5(8) . . . . ?
C22 P1 C28 C11 173.8(5) . . . . ?
C22 P1 C28 C15 -9.3(5) . . . . ?
C22 P1 C16 C17 95.8(5) . . . . ?
C22 P1 C16 C21 -85.0(4) . . . . ?
C22 C23 C24 C25 1.2(9) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
C23 C24 C25 C26 -0.5(10) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C25 C26 C27 C22 1.6(9) . . . . ?
C27 C22 C23 C24 -0.6(8) . . . . ?
N1 C29 C30 C31 174.9(7) . . . . ?
N1 C29 C30 C36 -4.9(10) . . . . ?
N1 C29 C34 C35 5.8(11) . . . . ?
N1 C29 C34 C53 -174.5(7) . . . . ?
C29 C30 C31 C32 1.5(12) . . . . ?
C29 C34 C53 C32 -2.1(14) . . . . ?
C30 C29 C34 C35 -173.6(8) . . . . ?
C30 C29 C34 C53 6.2(12) . . . . ?
C30 C31 C32 C53 2.2(15) . . . . ?
C31 C32 C53 C34 -1.9(16) . . . . ?
C33 C54 C55 C56 0.6(9) . . . . ?
C34 C29 C30 C31 -5.8(11) . . . . ?
C34 C29 C30 C36 174.4(8) . . . . ?
C35 C34 C53 C32 177.6(9) . . . . ?
C36 C30 C31 C32 -178.7(9) . . . . ?
C37 P3 C59 C60 82.3(6) . . . . ?
C37 P3 C59 C63 -157.9(5) . . . . ?
C37 P3 C64 C65 -56.9(6) . . . . ?
C37 P3 C64 C68 -174.1(5) . . . . ?
C37 C38 C39 C40 -5.7(18) . . . . ?
C37 C38 C51 C52 -111.9(8) . . . . ?
C37 C38 C51 C56 79.9(9) . . . . ?
C37 C42 C43 C44 104.6(10) . . . . ?
C37 C42 C43 C48 -82.6(13) . . . . ?
C38 C37 C42 C41 -2.5(16) . . . . ?
C38 C37 C42 C43 169.2(10) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C38 C51 C52 C33 -169.8(6) . . . . ?
C38 C51 C52 C57 8.1(10) . . . . ?
C38 C51 C56 C55 171.7(5) . . . . ?
C38 C51 C56 C58 -5.6(7) . . . . ?
C39 C38 C51 C52 71.1(9) . . . . ?
C39 C38 C51 C56 -97.2(8) . . . . ?
C39 C40 C41 C42 4(3) . . . . ?
C40 C41 C42 C37 -3(2) . . . . ?
C40 C41 C42 C43 -175.4(16) . . . . ?
C41 C42 C43 C44 -83.2(13) . . . . ?
C41 C42 C43 C48 89.6(13) . . . . ?
C42 C37 C38 C39 6.7(13) . . . . ?
C42 C37 C38 C51 -170.2(8) . . . . ?
C42 C43 C44 C45 178.8(7) . . . . ?
C42 C43 C44 C49 3.1(11) . . . . ?
C42 C43 C48 C47 -178.7(7) . . . . ?
C42 C43 C48 C50 -1.9(12) . . . . ?
C43 C44 C45 C46 -1.2(13) . . . . ?
C44 C43 C48 C47 -6.6(12) . . . . ?
C44 C43 C48 C50 170.1(7) . . . . ?
C44 C45 C46 C47 -2.9(19) . . . . ?
C45 C46 C47 C48 2.6(19) . . . . ?
C46 C47 C48 C43 2.1(15) . . . . ?
C46 C47 C48 C50 -174.3(11) . . . . ?
C48 C43 C44 C45 6.2(11) . . . . ?
C48 C43 C44 C49 -169.5(9) . . . . ?
C49 C44 C45 C46 174.6(10) . . . . ?
C51 C38 C39 C40 171.6(13) . . . . ?
C52 C33 C54 C55 1.0(10) . . . . ?
C52 C51 C56 C55 3.2(7) . . . . ?
C52 C51 C56 C58 -174.0(5) . . . . ?
C54 C33 C52 C51 -0.4(11) . . . . ?
C54 C33 C52 C57 -178.4(8) . . . . ?
C54 C55 C56 C51 -2.7(8) . . . . ?
C54 C55 C56 C58 174.5(5) . . . . ?
C56 C51 C52 C33 -1.7(9) . . . . ?
C56 C51 C52 C57 176.2(7) . . . . ?
C59 P3 C37 C38 -133.1(6) . . . . ?
C59 P3 C37 C42 54.2(8) . . . . ?
C59 P3 C64 C65 -172.1(5) . . . . ?
C59 P3 C64 C68 70.7(6) . . . . ?
C59 C60 C61 C62 -20.7(11) . . . . ?
C60 C59 C63 C62 -38.0(9) . . . . ?
C60 C61 C62 C63 -4.2(14) . . . . ?
C61 C62 C63 C59 26.0(13) . . . . ?
C63 C59 C60 C61 36.9(8) . . . . ?
C64 P3 C37 C38 113.1(6) . . . . ?
C64 P3 C37 C42 -59.6(8) . . . . ?
C64 P3 C59 C60 -167.1(5) . . . . ?
C64 P3 C59 C63 -47.4(6) . . . . ?
C64 C65 C66 C67 39.5(9) . . . . ?
C65 C64 C68 C67 29.3(7) . . . . ?
C65 C66 C67 C68 -21.2(10) . . . . ?
C66 C67 C68 C64 -4.9(9) . . . . ?
C68 C64 C65 C66 -42.1(7) . . . . ?
C71 C72 C73 C74 0.7(11) . . . . ?
C72 C71 C72 C73 -0.4(6) 2 . . . ?
C72 C73 C74 C73 -0.4(6) . . . 2 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.039 0.000 -0.235 2910.9 376.5 '2.667 NS2C2O4F6'
2 -0.788 0.500 -0.276 2910.9 376.5 '2.667 NS2C2O4F6'
