#------------------------------------------------------------------------------
#$Date: 2023-02-23 10:51:21 +0200 (Thu, 23 Feb 2023) $
#$Revision: 281104 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712376.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_7712376
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         'C48 H70 Au P3 Rh'
_chemical_formula_sum            'C48 H70 Au P3 Rh'
_chemical_formula_weight         1039.82
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.345(3)
_cell_angle_beta                 98.054(3)
_cell_angle_gamma                90.238(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4923(10)
_cell_length_b                   17.2690(18)
_cell_length_c                   18.5760(18)
_cell_measurement_reflns_used    4229
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.30
_cell_volume                     2918.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.00
_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  0.1604
_diffrn_reflns_av_unetI/netI     0.1210
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45966
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.169
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1330 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.4731.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       needle
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.120
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6412
_reflns_number_total             10273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00410d3.cif
_cod_data_source_block           4bCyp
_cod_database_code               7712376
_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   0.893
_shelx_estimated_absorpt_t_min   0.439
_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 Ternary CH refined with riding coordinates:
 C39(H39), C44(H44)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,H46B),
 C47(H47A,H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C33(H33),
 C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C)
;
_platon_squeeze_void_probe_radius 1.20
_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
Au1 Au 0.46261(4) 0.45730(2) 0.32487(2) 0.04363(14) Uani 1 1 d . . . . .
Rh1 Rh 0.48751(8) 0.15347(4) 0.21594(4) 0.0438(2) Uani 1 1 d . . . . .
P1 P 0.3684(3) 0.11283(16) 0.29693(16) 0.0537(7) Uani 1 1 d . . . . .
P2 P 0.5941(3) 0.03674(15) 0.20389(16) 0.0506(7) Uani 1 1 d . . . . .
P3 P 0.5190(3) 0.57683(14) 0.30064(13) 0.0375(6) Uani 1 1 d . . . . .
C1 C 0.4133(11) 0.2650(6) 0.1885(5) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.5145(13) 0.2302(6) 0.1403(5) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.6492(12) 0.2295(6) 0.1857(6) 0.052(3) Uani 1 1 d . . . . .
C4 C 0.6333(10) 0.2644(5) 0.2622(6) 0.045(2) Uani 1 1 d . . . . .
C5 C 0.4883(10) 0.2894(5) 0.2649(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.2634(13) 0.2845(7) 0.1664(7) 0.080(4) Uani 1 1 d . . . . .
H6A H 0.237726 0.265502 0.111806 0.121 Uiso 1 1 calc R U . . .
H6B H 0.253921 0.342599 0.181510 0.121 Uiso 1 1 calc R U . . .
H6C H 0.199955 0.258384 0.191281 0.121 Uiso 1 1 calc R U . . .
C7 C 0.4822(16) 0.2050(8) 0.0546(6) 0.090(4) Uani 1 1 d . . . . .
H7A H 0.550199 0.165556 0.034959 0.135 Uiso 1 1 calc R U . . .
H7B H 0.490431 0.251981 0.034532 0.135 Uiso 1 1 calc R U . . .
H7C H 0.385245 0.181359 0.039340 0.135 Uiso 1 1 calc R U . . .
C8 C 0.7852(13) 0.2063(7) 0.1569(7) 0.078(4) Uani 1 1 d . . . . .
H8A H 0.853257 0.193772 0.196790 0.117 Uiso 1 1 calc R U . . .
H8B H 0.824372 0.250700 0.140612 0.117 Uiso 1 1 calc R U . . .
H8C H 0.767845 0.159187 0.114202 0.117 Uiso 1 1 calc R U . . .
C9 C 0.7487(11) 0.2833(7) 0.3288(6) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.717881 0.264280 0.369858 0.097 Uiso 1 1 calc R U . . .
H9B H 0.768165 0.341256 0.345241 0.097 Uiso 1 1 calc R U . . .
H9C H 0.835455 0.256659 0.314852 0.097 Uiso 1 1 calc R U . . .
C10 C 0.4292(10) 0.3392(5) 0.3311(5) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.480000 0.330595 0.378641 0.051 Uiso 1 1 calc R U . . .
H10B H 0.326499 0.326274 0.327927 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4300(14) 0.1480(7) 0.3949(6) 0.077(4) Uani 1 1 d . . . . .
H11A H 0.529406 0.133969 0.405386 0.116 Uiso 1 1 calc R U . . .
H11B H 0.371307 0.123090 0.423038 0.116 Uiso 1 1 calc R U . . .
H11C H 0.423251 0.206224 0.410066 0.116 Uiso 1 1 calc R U . . .
C12 C 0.1796(12) 0.1329(8) 0.2925(8) 0.086(4) Uani 1 1 d . . . . .
H12A H 0.168132 0.190051 0.313463 0.129 Uiso 1 1 calc R U . . .
H12B H 0.135220 0.101899 0.321597 0.129 Uiso 1 1 calc R U . . .
H12C H 0.133721 0.117469 0.240083 0.129 Uiso 1 1 calc R U . . .
C13 C 0.3709(14) 0.0045(6) 0.2778(7) 0.072(3) Uani 1 1 d . . . . .
H13A H 0.350368 -0.012943 0.322354 0.086 Uiso 1 1 calc R U . . .
H13B H 0.296528 -0.019848 0.235113 0.086 Uiso 1 1 calc R U . . .
C14 C 0.5149(13) -0.0228(6) 0.2594(8) 0.077(4) Uani 1 1 d . . . . .
H14A H 0.505782 -0.079575 0.230802 0.092 Uiso 1 1 calc R U . . .
H14B H 0.579935 -0.019242 0.306733 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7865(12) 0.0379(8) 0.2391(8) 0.086(4) Uani 1 1 d . . . . .
H15A H 0.841318 0.037479 0.198054 0.129 Uiso 1 1 calc R U . . .
H15B H 0.807265 -0.009374 0.258332 0.129 Uiso 1 1 calc R U . . .
H15C H 0.812807 0.086346 0.279555 0.129 Uiso 1 1 calc R U . . .
C16 C 0.5805(15) -0.0255(7) 0.1096(7) 0.083(4) Uani 1 1 d . . . . .
H16A H 0.481166 -0.044021 0.091359 0.125 Uiso 1 1 calc R U . . .
H16B H 0.640162 -0.071704 0.109260 0.125 Uiso 1 1 calc R U . . .
H16C H 0.612726 0.005423 0.076836 0.125 Uiso 1 1 calc R U . . .
C17 C 0.3775(10) 0.6496(5) 0.2925(5) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.3996(10) 0.7223(6) 0.2728(5) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.2882(11) 0.7734(7) 0.2682(6) 0.058(3) Uani 1 1 d . . . . .
H19 H 0.303822 0.821205 0.253385 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1570(12) 0.7572(7) 0.2842(8) 0.080(4) Uani 1 1 d . . . . .
H20 H 0.083732 0.794179 0.281751 0.096 Uiso 1 1 calc R U . . .
C21 C 0.1307(11) 0.6872(7) 0.3041(7) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.039110 0.675931 0.314979 0.081 Uiso 1 1 calc R U . . .
C22 C 0.2410(10) 0.6315(6) 0.3083(5) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.5343(10) 0.7515(5) 0.2533(5) 0.044(2) Uani 1 1 d . . . . .
C24 C 0.5541(12) 0.7379(6) 0.1781(7) 0.060(3) Uani 1 1 d . . . . .
C25 C 0.6818(17) 0.7649(8) 0.1612(9) 0.087(5) Uani 1 1 d . . . . .
H25 H 0.697517 0.753841 0.110273 0.105 Uiso 1 1 calc R U . . .
C26 C 0.7835(16) 0.8067(9) 0.2160(11) 0.094(5) Uani 1 1 d . . . . .
H26 H 0.871894 0.821535 0.203634 0.113 Uiso 1 1 calc R U . . .
C27 C 0.7589(13) 0.8273(7) 0.2885(9) 0.076(4) Uani 1 1 d . . . . .
H27 H 0.827834 0.860003 0.325789 0.091 Uiso 1 1 calc R U . . .
C28 C 0.6375(12) 0.8022(6) 0.3092(6) 0.053(3) Uani 1 1 d . . . . .
C29 C 0.4380(16) 0.6961(8) 0.1162(6) 0.093(5) Uani 1 1 d . . . . .
H29A H 0.371465 0.667054 0.136947 0.140 Uiso 1 1 calc R U . . .
H29B H 0.480500 0.658277 0.077306 0.140 Uiso 1 1 calc R U . . .
H29C H 0.386751 0.735773 0.094117 0.140 Uiso 1 1 calc R U . . .
C30 C 0.6071(14) 0.8333(6) 0.3879(6) 0.072(3) Uani 1 1 d . . . . .
H30A H 0.607743 0.891918 0.400162 0.109 Uiso 1 1 calc R U . . .
H30B H 0.680255 0.816114 0.422702 0.109 Uiso 1 1 calc R U . . .
H30C H 0.513445 0.812417 0.392289 0.109 Uiso 1 1 calc R U . . .
C31 C 0.1932(9) 0.5578(6) 0.3285(5) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.2051(10) 0.5536(6) 0.4030(5) 0.044(2) Uani 1 1 d . . . . .
C33 C 0.1478(11) 0.4881(7) 0.4203(6) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.158266 0.484920 0.471092 0.068 Uiso 1 1 calc R U . . .
C34 C 0.0771(11) 0.4286(7) 0.3658(7) 0.059(3) Uani 1 1 d . . . . .
H34 H 0.038538 0.384124 0.379186 0.071 Uiso 1 1 calc R U . . .
C35 C 0.0596(10) 0.4303(6) 0.2926(7) 0.059(3) Uani 1 1 d . . . . .
H35 H 0.007851 0.387937 0.255614 0.071 Uiso 1 1 calc R U . . .
C36 C 0.1186(9) 0.4956(6) 0.2708(6) 0.048(2) Uani 1 1 d . . . . .
C37 C 0.2732(11) 0.6200(7) 0.4662(6) 0.061(3) Uani 1 1 d . . . . .
H37A H 0.353804 0.599928 0.494378 0.092 Uiso 1 1 calc R U . . .
H37B H 0.203422 0.640910 0.499586 0.092 Uiso 1 1 calc R U . . .
H37C H 0.307134 0.662887 0.446036 0.092 Uiso 1 1 calc R U . . .
C38 C 0.0946(11) 0.4987(7) 0.1902(5) 0.062(3) Uani 1 1 d . . . . .
H38A H 0.042584 0.546470 0.185514 0.093 Uiso 1 1 calc R U . . .
H38B H 0.038948 0.450824 0.159972 0.093 Uiso 1 1 calc R U . . .
H38C H 0.186633 0.500692 0.172377 0.093 Uiso 1 1 calc R U . . .
C39 C 0.5817(10) 0.5496(6) 0.2086(5) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.612527 0.598953 0.195094 0.054 Uiso 1 1 calc R U . . .
C40 C 0.7039(11) 0.4903(6) 0.2050(6) 0.057(3) Uani 1 1 d . . . . .
H40A H 0.796104 0.518466 0.207227 0.068 Uiso 1 1 calc R U . . .
H40B H 0.710349 0.464771 0.247443 0.068 Uiso 1 1 calc R U . . .
C41 C 0.6677(14) 0.4276(7) 0.1302(7) 0.074(4) Uani 1 1 d . . . . .
H41A H 0.747953 0.423405 0.100862 0.089 Uiso 1 1 calc R U . . .
H41B H 0.648050 0.374605 0.138928 0.089 Uiso 1 1 calc R U . . .
C42 C 0.5420(16) 0.4541(8) 0.0901(7) 0.095(5) Uani 1 1 d . . . . .
H42A H 0.480871 0.407651 0.059658 0.114 Uiso 1 1 calc R U . . .
H42B H 0.569585 0.485925 0.056284 0.114 Uiso 1 1 calc R U . . .
C43 C 0.4657(13) 0.5036(7) 0.1479(6) 0.069(3) Uani 1 1 d . . . . .
H43A H 0.406342 0.469583 0.168571 0.083 Uiso 1 1 calc R U . . .
H43B H 0.403697 0.540880 0.126674 0.083 Uiso 1 1 calc R U . . .
C44 C 0.6654(10) 0.6329(6) 0.3687(5) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.687330 0.682799 0.353587 0.052 Uiso 1 1 calc R U . . .
C45 C 0.8050(10) 0.5882(6) 0.3782(5) 0.048(2) Uani 1 1 d . . . . .
H45A H 0.857796 0.584582 0.335235 0.058 Uiso 1 1 calc R U . . .
H45B H 0.786197 0.533683 0.383776 0.058 Uiso 1 1 calc R U . . .
C46 C 0.8870(10) 0.6426(6) 0.4517(5) 0.051(3) Uani 1 1 d . . . . .
H46A H 0.944315 0.610029 0.481001 0.062 Uiso 1 1 calc R U . . .
H46B H 0.951648 0.681475 0.440007 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7736(10) 0.6866(7) 0.4964(5) 0.054(3) Uani 1 1 d . . . . .
H47A H 0.779628 0.673892 0.545898 0.065 Uiso 1 1 calc R U . . .
H47B H 0.786316 0.745171 0.504516 0.065 Uiso 1 1 calc R U . . .
C48 C 0.6314(10) 0.6563(6) 0.4484(5) 0.049(2) Uani 1 1 d . . . . .
H48A H 0.592786 0.609660 0.462422 0.058 Uiso 1 1 calc R U . . .
H48B H 0.561206 0.698865 0.454115 0.058 Uiso 1 1 calc R U . . .
H H 0.374(7) 0.091(4) 0.161(4) 0.03(2) Uiso 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'
Au Au -2.0133 8.8022 '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
C10 Au1 P3 170.1(2) . . ?
P1 Rh1 C4 117.2(3) . . ?
P1 Rh1 C5 99.5(2) . . ?
P1 Rh1 H 78(2) . . ?
P2 Rh1 P1 85.53(10) . . ?
P2 Rh1 C4 115.6(3) . . ?
P2 Rh1 C5 150.8(3) . . ?
P2 Rh1 H 76(3) . . ?
C1 Rh1 P1 114.5(3) . . ?
C1 Rh1 P2 158.7(3) . . ?
C1 Rh1 C3 63.3(4) . . ?
C1 Rh1 C4 62.8(4) . . ?
C1 Rh1 C5 37.6(3) . . ?
C1 Rh1 H 100(3) . . ?
C2 Rh1 P1 151.9(3) . . ?
C2 Rh1 P2 120.9(3) . . ?
C2 Rh1 C1 38.1(4) . . ?
C2 Rh1 C3 37.7(4) . . ?
C2 Rh1 C4 62.5(4) . . ?
C2 Rh1 C5 62.6(3) . . ?
C2 Rh1 H 98(3) . . ?
C3 Rh1 P1 153.8(3) . . ?
C3 Rh1 P2 102.0(3) . . ?
C3 Rh1 C4 37.0(3) . . ?
C3 Rh1 C5 62.1(3) . . ?
C3 Rh1 H 128(2) . . ?
C4 Rh1 C5 36.9(3) . . ?
C4 Rh1 H 160(3) . . ?
C5 Rh1 H 133(3) . . ?
C11 P1 Rh1 118.6(4) . . ?
C11 P1 C12 101.8(6) . . ?
C11 P1 C13 105.1(6) . . ?
C12 P1 Rh1 117.4(5) . . ?
C13 P1 Rh1 108.9(4) . . ?
C13 P1 C12 103.5(6) . . ?
C14 P2 Rh1 109.3(3) . . ?
C14 P2 C15 102.6(6) . . ?
C15 P2 Rh1 118.4(4) . . ?
C16 P2 Rh1 115.6(4) . . ?
C16 P2 C14 106.5(6) . . ?
C16 P2 C15 103.1(6) . . ?
C17 P3 Au1 119.4(3) . . ?
C39 P3 Au1 105.1(3) . . ?
C39 P3 C17 105.8(4) . . ?
C44 P3 Au1 112.6(3) . . ?
C44 P3 C17 105.9(4) . . ?
C44 P3 C39 107.4(4) . . ?
C2 C1 Rh1 70.5(6) . . ?
C2 C1 C5 107.7(9) . . ?
C2 C1 C6 128.0(9) . . ?
C5 C1 Rh1 74.6(5) . . ?
C5 C1 C6 123.8(9) . . ?
C6 C1 Rh1 126.9(8) . . ?
C1 C2 Rh1 71.4(6) . . ?
C1 C2 C7 124.2(11) . . ?
C3 C2 Rh1 72.6(6) . . ?
C3 C2 C1 108.6(8) . . ?
C3 C2 C7 127.0(10) . . ?
C7 C2 Rh1 125.6(8) . . ?
C2 C3 Rh1 69.7(6) . . ?
C2 C3 C8 125.5(10) . . ?
C4 C3 Rh1 72.9(6) . . ?
C4 C3 C2 108.1(9) . . ?
C4 C3 C8 126.0(10) . . ?
C8 C3 Rh1 129.0(7) . . ?
C3 C4 Rh1 70.1(6) . . ?
C3 C4 C5 108.6(9) . . ?
C3 C4 C9 127.1(9) . . ?
C5 C4 Rh1 72.5(5) . . ?
C5 C4 C9 123.8(9) . . ?
C9 C4 Rh1 129.4(7) . . ?
C1 C5 Rh1 67.8(5) . . ?
C1 C5 C10 125.5(9) . . ?
C4 C5 Rh1 70.5(5) . . ?
C4 C5 C1 107.0(8) . . ?
C4 C5 C10 127.2(9) . . ?
C10 C5 Rh1 132.0(6) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Au1 C10 H10A 110.9 . . ?
Au1 C10 H10B 110.9 . . ?
C5 C10 Au1 104.4(6) . . ?
C5 C10 H10A 110.9 . . ?
C5 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 P1 109.5(8) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
P2 C14 H14A 108.9 . . ?
P2 C14 H14B 108.9 . . ?
C13 C14 P2 113.2(8) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
P2 C15 H15A 109.5 . . ?
P2 C15 H15B 109.5 . . ?
P2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P3 123.6(7) . . ?
C18 C17 C22 118.5(8) . . ?
C22 C17 P3 117.9(7) . . ?
C17 C18 C23 126.6(8) . . ?
C19 C18 C17 119.9(9) . . ?
C19 C18 C23 113.4(8) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(10) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(10) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(10) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.2(9) . . ?
C17 C22 C31 127.5(8) . . ?
C21 C22 C31 113.3(8) . . ?
C24 C23 C18 119.9(9) . . ?
C24 C23 C28 118.0(9) . . ?
C28 C23 C18 121.6(9) . . ?
C23 C24 C25 119.0(13) . . ?
C23 C24 C29 120.3(10) . . ?
C25 C24 C29 120.7(12) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(14) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(14) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(14) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C30 120.5(10) . . ?
C27 C28 C23 119.4(11) . . ?
C27 C28 C30 119.9(12) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C22 121.4(9) . . ?
C32 C31 C36 119.7(9) . . ?
C36 C31 C22 118.5(8) . . ?
C31 C32 C37 121.8(9) . . ?
C33 C32 C31 120.0(9) . . ?
C33 C32 C37 118.1(9) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(10) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.9(11) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(11) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 117.5(9) . . ?
C31 C36 C38 122.4(9) . . ?
C35 C36 C38 120.0(10) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P3 C39 H39 109.8 . . ?
C40 C39 P3 113.5(7) . . ?
C40 C39 H39 109.8 . . ?
C43 C39 P3 111.1(7) . . ?
C43 C39 H39 109.8 . . ?
C43 C39 C40 102.7(8) . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C41 C40 C39 106.2(9) . . ?
C41 C40 H40A 110.5 . . ?
C41 C40 H40B 110.5 . . ?
C40 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 C40 106.6(9) . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 110.5 . . ?
C41 C42 H42B 110.5 . . ?
C41 C42 C43 106.2(10) . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C39 C43 H43A 110.7 . . ?
C39 C43 H43B 110.7 . . ?
C42 C43 C39 105.2(10) . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
P3 C44 H44 108.4 . . ?
C45 C44 P3 116.1(7) . . ?
C45 C44 H44 108.4 . . ?
C48 C44 P3 113.4(7) . . ?
C48 C44 H44 108.4 . . ?
C48 C44 C45 101.9(7) . . ?
C44 C45 H45A 111.4 . . ?
C44 C45 H45B 111.4 . . ?
C44 C45 C46 101.8(8) . . ?
H45A C45 H45B 109.3 . . ?
C46 C45 H45A 111.4 . . ?
C46 C45 H45B 111.4 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C47 C46 C45 106.4(8) . . ?
C47 C46 H46A 110.4 . . ?
C47 C46 H46B 110.4 . . ?
C46 C47 H47A 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
C48 C47 C46 105.2(8) . . ?
C48 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
C44 C48 C47 104.4(8) . . ?
C44 C48 H48A 110.9 . . ?
C44 C48 H48B 110.9 . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P3 2.295(2) . ?
Au1 C10 2.096(9) . ?
Rh1 P1 2.242(3) . ?
Rh1 P2 2.235(3) . ?
Rh1 C1 2.206(9) . ?
Rh1 C2 2.194(10) . ?
Rh1 C3 2.233(10) . ?
Rh1 C4 2.270(9) . ?
Rh1 C5 2.297(8) . ?
Rh1 H 1.58(7) . ?
P1 C11 1.781(12) . ?
P1 C12 1.822(12) . ?
P1 C13 1.817(11) . ?
P2 C14 1.849(11) . ?
P2 C15 1.850(12) . ?
P2 C16 1.801(11) . ?
P3 C17 1.859(9) . ?
P3 C39 1.840(9) . ?
P3 C44 1.832(10) . ?
C1 C2 1.437(14) . ?
C1 C5 1.455(13) . ?
C1 C6 1.488(15) . ?
C2 C3 1.431(15) . ?
C2 C7 1.529(14) . ?
C3 C4 1.429(13) . ?
C3 C8 1.485(14) . ?
C4 C5 1.447(13) . ?
C4 C9 1.503(14) . ?
C5 C10 1.498(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.414(13) . ?
C17 C22 1.418(12) . ?
C18 C19 1.387(13) . ?
C18 C23 1.496(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.364(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.431(13) . ?
C22 C31 1.498(12) . ?
C23 C24 1.398(14) . ?
C23 C28 1.436(14) . ?
C24 C25 1.400(16) . ?
C24 C29 1.512(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.36(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.360(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(16) . ?
C28 C30 1.497(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.394(12) . ?
C31 C36 1.419(13) . ?
C32 C33 1.378(13) . ?
C32 C37 1.492(13) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.356(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.425(14) . ?
C36 C38 1.497(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.548(13) . ?
C39 C43 1.521(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.529(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.454(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.475(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 1.0000 . ?
C44 C45 1.547(12) . ?
C44 C48 1.515(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.554(13) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.540(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.522(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 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
Au1 P3 C17 C18 -175.7(6) . . . . ?
Au1 P3 C17 C22 5.5(8) . . . . ?
Au1 P3 C39 C40 -54.2(8) . . . . ?
Au1 P3 C39 C43 60.8(8) . . . . ?
Au1 P3 C44 C45 55.3(7) . . . . ?
Au1 P3 C44 C48 -62.2(7) . . . . ?
Rh1 P1 C13 C14 39.5(10) . . . . ?
Rh1 P2 C14 C13 19.4(11) . . . . ?
Rh1 C1 C2 C3 -63.5(7) . . . . ?
Rh1 C1 C2 C7 120.9(11) . . . . ?
Rh1 C1 C5 C4 59.9(6) . . . . ?
Rh1 C1 C5 C10 -126.6(8) . . . . ?
Rh1 C2 C3 C4 -63.2(7) . . . . ?
Rh1 C2 C3 C8 124.1(10) . . . . ?
Rh1 C3 C4 C5 -62.7(6) . . . . ?
Rh1 C3 C4 C9 124.9(10) . . . . ?
Rh1 C4 C5 C1 -58.2(6) . . . . ?
Rh1 C4 C5 C10 128.5(9) . . . . ?
Rh1 C5 C10 Au1 -174.2(6) . . . . ?
P1 C13 C14 P2 -37.1(12) . . . . ?
P3 C17 C18 C19 -179.8(8) . . . . ?
P3 C17 C18 C23 2.1(13) . . . . ?
P3 C17 C22 C21 178.7(8) . . . . ?
P3 C17 C22 C31 -2.6(13) . . . . ?
P3 C39 C40 C41 136.0(8) . . . . ?
P3 C39 C43 C42 -153.7(9) . . . . ?
P3 C44 C45 C46 -166.0(6) . . . . ?
P3 C44 C48 C47 169.2(6) . . . . ?
C1 C2 C3 Rh1 62.8(7) . . . . ?
C1 C2 C3 C4 -0.4(12) . . . . ?
C1 C2 C3 C8 -173.2(10) . . . . ?
C1 C5 C10 Au1 -83.2(9) . . . . ?
C2 C1 C5 Rh1 -63.1(7) . . . . ?
C2 C1 C5 C4 -3.2(10) . . . . ?
C2 C1 C5 C10 170.2(8) . . . . ?
C2 C3 C4 Rh1 61.1(7) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
C2 C3 C4 C9 -173.9(10) . . . . ?
C3 C4 C5 Rh1 61.2(7) . . . . ?
C3 C4 C5 C1 3.0(10) . . . . ?
C3 C4 C5 C10 -170.3(8) . . . . ?
C4 C5 C10 Au1 88.9(9) . . . . ?
C5 C1 C2 Rh1 65.8(6) . . . . ?
C5 C1 C2 C3 2.3(11) . . . . ?
C5 C1 C2 C7 -173.2(10) . . . . ?
C6 C1 C2 Rh1 -122.1(11) . . . . ?
C6 C1 C2 C3 174.4(10) . . . . ?
C6 C1 C2 C7 -1.1(18) . . . . ?
C6 C1 C5 Rh1 124.3(10) . . . . ?
C6 C1 C5 C4 -175.7(9) . . . . ?
C6 C1 C5 C10 -2.3(15) . . . . ?
C7 C2 C3 Rh1 -121.9(11) . . . . ?
C7 C2 C3 C4 174.9(10) . . . . ?
C7 C2 C3 C8 2.2(18) . . . . ?
C8 C3 C4 Rh1 -126.2(11) . . . . ?
C8 C3 C4 C5 171.1(9) . . . . ?
C8 C3 C4 C9 -1.3(17) . . . . ?
C9 C4 C5 Rh1 -126.2(9) . . . . ?
C9 C4 C5 C1 175.6(9) . . . . ?
C9 C4 C5 C10 2.3(14) . . . . ?
C11 P1 C13 C14 -88.5(10) . . . . ?
C12 P1 C13 C14 165.1(9) . . . . ?
C15 P2 C14 C13 145.9(10) . . . . ?
C16 P2 C14 C13 -106.2(10) . . . . ?
C17 P3 C39 C40 178.5(7) . . . . ?
C17 P3 C39 C43 -66.4(8) . . . . ?
C17 P3 C44 C45 -172.6(7) . . . . ?
C17 P3 C44 C48 69.9(7) . . . . ?
C17 C18 C19 C20 2.0(17) . . . . ?
C17 C18 C23 C24 95.4(12) . . . . ?
C17 C18 C23 C28 -92.5(12) . . . . ?
C17 C22 C31 C32 90.7(12) . . . . ?
C17 C22 C31 C36 -97.3(11) . . . . ?
C18 C17 C22 C21 -0.2(14) . . . . ?
C18 C17 C22 C31 178.6(9) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C18 C23 C24 C25 -179.2(9) . . . . ?
C18 C23 C24 C29 2.0(15) . . . . ?
C18 C23 C28 C27 180.0(9) . . . . ?
C18 C23 C28 C30 -5.5(13) . . . . ?
C19 C18 C23 C24 -82.8(11) . . . . ?
C19 C18 C23 C28 89.3(11) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C17 0.5(17) . . . . ?
C20 C21 C22 C31 -178.4(11) . . . . ?
C21 C22 C31 C32 -90.5(11) . . . . ?
C21 C22 C31 C36 81.5(11) . . . . ?
C22 C17 C18 C19 -1.0(14) . . . . ?
C22 C17 C18 C23 -179.2(9) . . . . ?
C22 C31 C32 C33 173.7(9) . . . . ?
C22 C31 C32 C37 -3.6(14) . . . . ?
C22 C31 C36 C35 -172.8(8) . . . . ?
C22 C31 C36 C38 4.2(13) . . . . ?
C23 C18 C19 C20 -179.7(11) . . . . ?
C23 C24 C25 C26 -2.7(18) . . . . ?
C24 C23 C28 C27 -7.8(14) . . . . ?
C24 C23 C28 C30 166.7(9) . . . . ?
C24 C25 C26 C27 -4(2) . . . . ?
C25 C26 C27 C28 5(2) . . . . ?
C26 C27 C28 C23 1.2(16) . . . . ?
C26 C27 C28 C30 -173.3(11) . . . . ?
C28 C23 C24 C25 8.4(14) . . . . ?
C28 C23 C24 C29 -170.4(10) . . . . ?
C29 C24 C25 C26 176.1(12) . . . . ?
C31 C32 C33 C34 -1.6(15) . . . . ?
C32 C31 C36 C35 -0.6(13) . . . . ?
C32 C31 C36 C38 176.4(9) . . . . ?
C32 C33 C34 C35 0.1(16) . . . . ?
C33 C34 C35 C36 1.1(16) . . . . ?
C34 C35 C36 C31 -0.9(14) . . . . ?
C34 C35 C36 C38 -177.9(9) . . . . ?
C36 C31 C32 C33 1.8(14) . . . . ?
C36 C31 C32 C37 -175.5(8) . . . . ?
C37 C32 C33 C34 175.8(9) . . . . ?
C39 P3 C17 C18 -57.6(8) . . . . ?
C39 P3 C17 C22 123.6(7) . . . . ?
C39 P3 C44 C45 -59.9(8) . . . . ?
C39 P3 C44 C48 -177.4(6) . . . . ?
C39 C40 C41 C42 5.9(13) . . . . ?
C40 C39 C43 C42 -32.1(12) . . . . ?
C40 C41 C42 C43 -26.5(15) . . . . ?
C41 C42 C43 C39 37.3(15) . . . . ?
C43 C39 C40 C41 16.0(11) . . . . ?
C44 P3 C17 C18 56.1(8) . . . . ?
C44 P3 C17 C22 -122.6(7) . . . . ?
C44 P3 C39 C40 65.8(8) . . . . ?
C44 P3 C39 C43 -179.1(7) . . . . ?
C44 C45 C46 C47 25.8(10) . . . . ?
C45 C44 C48 C47 43.7(10) . . . . ?
C45 C46 C47 C48 0.3(11) . . . . ?
C46 C47 C48 C44 -27.2(10) . . . . ?
C48 C44 C45 C46 -42.3(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.001 -0.011 859 339 ' '
