#------------------------------------------------------------------------------
#$Date: 2023-08-25 04:16:02 +0300 (Fri, 25 Aug 2023) $
#$Revision: 285872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247245.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_7247245
loop_
_publ_author_name
'Luciani, Lorenzo'
'Sargentoni, Nicola'
'Graiff, Claudia'
'Monge, Miguel'
'Rodríguez-Castillo, María'
'López-de-Luzuriaga, José M.'
'Galassi, Rossana'
_publ_section_title
;
 Mechanochemical preparation of strongly emissive monosubstituted
 triarylphosphane gold(i) compounds activated by hydrogen bonding driven
 aggregations
;
_journal_issue                   36
_journal_name_full               'RSC Advances'
_journal_page_first              25425
_journal_page_last               25436
_journal_paper_doi               10.1039/D3RA03681B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C72 H46 Au B F24 O4 P2'
_chemical_formula_weight         1700.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-24 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.237(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.900(6)
_cell_length_b                   16.943(3)
_cell_length_c                   17.711(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      4
_cell_volume                     7174(3)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.5'
_computing_publication_material
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.580
_diffrn_reflns_theta_min         0.852
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         16509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0686P)²+3.3003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9188
_reflns_number_total             16509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra03681b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247245
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6116(2) 0.5851(4) 1.0962(3) 0.0566(14) Uani 1 1 d . . . . .
C2 C 0.6294(3) 0.6557(4) 1.1326(4) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.6595 0.6820 1.1226 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6028(3) 0.6879(5) 1.1839(5) 0.103(3) Uani 1 1 d . . . . .
H3 H 0.6141 0.7367 1.2070 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5596(3) 0.6479(6) 1.2009(5) 0.090(2) Uani 1 1 d . . . . .
H4 H 0.5419 0.6689 1.2361 0.108 Uiso 1 1 calc R U . . .
C5 C 0.5435(3) 0.5783(5) 1.1661(5) 0.082(2) Uani 1 1 d . . . . .
H5 H 0.5139 0.5516 1.1772 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5689(2) 0.5458(4) 1.1153(4) 0.0698(17) Uani 1 1 d . . . . .
H6 H 0.5574 0.4967 1.0932 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6101(3) 0.5782(4) 0.9300(4) 0.0663(16) Uani 1 1 d . . . . .
C8 C 0.5587(3) 0.6148(4) 0.9132(5) 0.085(2) Uani 1 1 d . . . . .
H8 H 0.5428 0.6270 0.9534 0.102 Uiso 1 1 calc R U . . .
C9 C 0.5308(4) 0.6337(5) 0.8356(6) 0.107(3) Uani 1 1 d . . . . .
H9 H 0.4961 0.6584 0.8241 0.128 Uiso 1 1 calc R U . . .
C10 C 0.5533(5) 0.6165(6) 0.7782(6) 0.103(3) Uani 1 1 d . . . . .
C11 C 0.6041(5) 0.5814(5) 0.7932(5) 0.108(3) Uani 1 1 d . . . . .
H11 H 0.6190 0.5695 0.7518 0.129 Uiso 1 1 calc R U . . .
C12 C 0.6347(4) 0.5627(5) 0.8712(4) 0.094(2) Uani 1 1 d . . . . .
H12 H 0.6703 0.5407 0.8823 0.113 Uiso 1 1 calc R U . . .
C13 C 0.6371(3) 0.4404(4) 1.0287(4) 0.0602(15) Uani 1 1 d . . . . .
C14 C 0.6669(3) 0.3971(4) 1.0919(5) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.6925 0.4222 1.1334 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6593(4) 0.3164(5) 1.0947(5) 0.107(3) Uani 1 1 d . . . . .
H15 H 0.6787 0.2878 1.1387 0.129 Uiso 1 1 calc R U . . .
C16 C 0.6236(5) 0.2790(5) 1.0329(6) 0.116(3) Uani 1 1 d . . . . .
H16 H 0.6197 0.2244 1.0341 0.139 Uiso 1 1 calc R U . . .
C17 C 0.5935(4) 0.3205(5) 0.9693(5) 0.115(3) Uani 1 1 d . . . . .
H17 H 0.5687 0.2944 0.9276 0.139 Uiso 1 1 calc R U . . .
C18 C 0.5998(3) 0.4017(4) 0.9669(5) 0.090(2) Uani 1 1 d . . . . .
H18 H 0.5789 0.4303 0.9238 0.108 Uiso 1 1 calc R U . . .
C19 C 0.8675(2) 0.5505(3) 1.0353(3) 0.0502(13) Uani 1 1 d . . . . .
C20 C 0.9135(2) 0.5068(4) 1.0728(3) 0.0639(16) Uani 1 1 d . . . . .
H20 H 0.9287 0.5116 1.1269 0.077 Uiso 1 1 calc R U . . .
C21 C 0.9376(2) 0.4554(4) 1.0305(4) 0.0633(15) Uani 1 1 d . . . . .
H21 H 0.9687 0.4256 1.0563 0.076 Uiso 1 1 calc R U . . .
C22 C 0.9154(2) 0.4485(3) 0.9506(3) 0.0547(14) Uani 1 1 d . . . . .
C23 C 0.8695(3) 0.4937(4) 0.9121(4) 0.0699(17) Uani 1 1 d . . . . .
H23 H 0.8548 0.4901 0.8579 0.084 Uiso 1 1 calc R U . . .
C24 C 0.8462(3) 0.5438(4) 0.9549(4) 0.0705(17) Uani 1 1 d . . . . .
H24 H 0.8153 0.5739 0.9290 0.085 Uiso 1 1 calc R U . . .
C25 C 0.8690(3) 0.6086(4) 1.1896(3) 0.0588(15) Uani 1 1 d . . . . .
C26 C 0.8522(4) 0.5513(5) 1.2324(4) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.8201 0.5223 1.2096 0.111 Uiso 1 1 calc R U . . .
C27 C 0.8825(5) 0.5360(5) 1.3092(5) 0.115(3) Uani 1 1 d . . . . .
H27 H 0.8717 0.4956 1.3374 0.138 Uiso 1 1 calc R U . . .
C28 C 0.9286(5) 0.5812(6) 1.3433(5) 0.110(3) Uani 1 1 d . . . . .
H28 H 0.9494 0.5713 1.3948 0.132 Uiso 1 1 calc R U . . .
C29 C 0.9443(3) 0.6412(6) 1.3014(5) 0.101(3) Uani 1 1 d . . . . .
H29 H 0.9747 0.6732 1.3251 0.121 Uiso 1 1 calc R U . . .
C30 C 0.9148(3) 0.6534(5) 1.2251(4) 0.082(2) Uani 1 1 d . . . . .
H30 H 0.9261 0.6929 1.1964 0.098 Uiso 1 1 calc R U . . .
C31 C 0.8460(2) 0.7143(3) 1.0539(3) 0.0538(13) Uani 1 1 d . . . . .
C32 C 0.8955(3) 0.7301(4) 1.0361(4) 0.0739(18) Uani 1 1 d . . . . .
H32 H 0.9220 0.6904 1.0407 0.089 Uiso 1 1 calc R U . . .
C33 C 0.9057(3) 0.8035(5) 1.0118(5) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.9394 0.8136 1.0006 0.113 Uiso 1 1 calc R U . . .
C34 C 0.8675(3) 0.8621(4) 1.0037(4) 0.088(2) Uani 1 1 d . . . . .
H34 H 0.8750 0.9121 0.9875 0.106 Uiso 1 1 calc R U . . .
C35 C 0.8180(3) 0.8473(4) 1.0195(4) 0.085(2) Uani 1 1 d . . . . .
H35 H 0.7914 0.8871 1.0132 0.103 Uiso 1 1 calc R U . . .
C36 C 0.8070(3) 0.7733(4) 1.0451(4) 0.0683(17) Uani 1 1 d . . . . .
H36 H 0.7732 0.7637 1.0562 0.082 Uiso 1 1 calc R U . . .
C37 C 0.9415(3) 0.3912(4) 0.9081(4) 0.0653(16) Uani 1 1 d . . . . .
C38 C 0.9363(4) 0.3285(6) 0.7887(5) 0.130(4) Uani 1 1 d . . . . .
H38A H 0.9700 0.3504 0.7811 0.195 Uiso 1 1 calc R U . . .
H38B H 0.9097 0.3195 0.7386 0.195 Uiso 1 1 calc R U . . .
H38C H 0.9447 0.2795 0.8166 0.195 Uiso 1 1 calc R U . . .
C39 C 0.5230(7) 0.6346(8) 0.6912(9) 0.154(5) Uani 1 1 d . . . . .
C40 C 0.5091(9) 0.6175(10) 0.5618(6) 0.313(13) Uani 1 1 d . . . . .
H40A H 0.4784 0.5809 0.5505 0.469 Uiso 1 1 calc R U . . .
H40B H 0.5310 0.6092 0.5256 0.469 Uiso 1 1 calc R U . . .
H40C H 0.4949 0.6704 0.5566 0.469 Uiso 1 1 calc R U . . .
C41 C 0.2828(2) 0.5854(3) 0.3199(3) 0.0528(13) Uani 1 1 d . . . . .
C42 C 0.3403(2) 0.5930(3) 0.3440(3) 0.0552(14) Uani 1 1 d . . . . .
H42 H 0.3595 0.5779 0.3948 0.066 Uiso 1 1 calc R U . . .
C43 C 0.3705(3) 0.6226(4) 0.2949(4) 0.0622(15) Uani 1 1 d . . . . .
C44 C 0.3430(3) 0.6465(4) 0.2198(4) 0.0760(19) Uani 1 1 d . . . . .
H44 H 0.3630 0.6674 0.1872 0.091 Uiso 1 1 calc R U . . .
C45 C 0.2861(3) 0.6392(4) 0.1934(3) 0.0684(17) Uani 1 1 d . . . . .
C46 C 0.2571(3) 0.6084(4) 0.2433(4) 0.0635(16) Uani 1 1 d . . . . .
H46 H 0.2185 0.6029 0.2242 0.076 Uiso 1 1 calc R U . . .
C47 C 0.4318(3) 0.6290(6) 0.3220(5) 0.093(2) Uani 1 1 d . . . . .
C48 C 0.2548(4) 0.6617(7) 0.1114(5) 0.107(3) Uani 1 1 d . . . . .
C49 C 0.2053(2) 0.6232(3) 0.3928(3) 0.0533(13) Uani 1 1 d . . . . .
C50 C 0.1707(3) 0.6100(4) 0.4429(3) 0.0654(16) Uani 1 1 d . . . . .
H50 H 0.1716 0.5608 0.4664 0.078 Uiso 1 1 calc R U . . .
C51 C 0.1358(3) 0.6671(4) 0.4582(4) 0.0687(17) Uani 1 1 d . . . . .
C52 C 0.1339(3) 0.7407(4) 0.4261(4) 0.0755(18) Uani 1 1 d . . . . .
H52 H 0.1107 0.7794 0.4372 0.091 Uiso 1 1 calc R U . . .
C53 C 0.1663(3) 0.7567(4) 0.3774(3) 0.0644(15) Uani 1 1 d . . . . .
C54 C 0.2015(2) 0.6981(3) 0.3620(3) 0.0593(15) Uani 1 1 d . . . . .
H54 H 0.2235 0.7106 0.3290 0.071 Uiso 1 1 calc R U . . .
C55 C 0.1647(4) 0.8363(5) 0.3423(5) 0.093(2) Uani 1 1 d . . . . .
C56 C 0.1005(5) 0.6473(6) 0.5110(7) 0.110(3) Uani 1 1 d . . . . .
C57 C 0.2059(2) 0.4807(3) 0.3253(3) 0.0490(13) Uani 1 1 d . . . . .
C58 C 0.2294(3) 0.4210(3) 0.2903(3) 0.0588(14) Uani 1 1 d . . . . .
H58 H 0.2674 0.4238 0.2944 0.071 Uiso 1 1 calc R U . . .
C59 C 0.1993(3) 0.3576(4) 0.2497(4) 0.0661(16) Uani 1 1 d . . . . .
C60 C 0.1427(3) 0.3524(4) 0.2401(4) 0.0771(19) Uani 1 1 d . . . . .
H60 H 0.1221 0.3099 0.2137 0.093 Uiso 1 1 calc R U . . .
C61 C 0.1173(3) 0.4115(4) 0.2707(4) 0.0660(16) Uani 1 1 d . . . . .
C62 C 0.1477(2) 0.4724(4) 0.3118(3) 0.0609(15) Uani 1 1 d . . . . .
H62 H 0.1289 0.5108 0.3322 0.073 Uiso 1 1 calc R U . . .
C63 C 0.0568(3) 0.4100(6) 0.2590(7) 0.102(3) Uani 1 1 d . . . . .
C64 C 0.2277(4) 0.2948(5) 0.2189(5) 0.089(2) Uani 1 1 d . . . . .
C65 C 0.2845(2) 0.5187(3) 0.4593(3) 0.0519(13) Uani 1 1 d . . . . .
C66 C 0.3093(2) 0.4442(4) 0.4703(3) 0.0625(15) Uani 1 1 d . . . . .
H66 H 0.3039 0.4118 0.4264 0.075 Uiso 1 1 calc R U . . .
C67 C 0.3411(3) 0.4150(4) 0.5409(4) 0.0722(18) Uani 1 1 d . . . . .
C68 C 0.3509(3) 0.4616(5) 0.6066(4) 0.095(2) Uani 1 1 d . . . . .
H68 H 0.3726 0.4433 0.6550 0.114 Uiso 1 1 calc R U . . .
C69 C 0.3279(4) 0.5356(5) 0.5995(4) 0.108(3) Uani 1 1 d . . . . .
C70 C 0.2968(3) 0.5643(4) 0.5268(4) 0.085(2) Uani 1 1 d . . . . .
H70 H 0.2838 0.6160 0.5235 0.102 Uiso 1 1 calc R U . . .
C71 C 0.3627(5) 0.3342(7) 0.5456(6) 0.123(4) Uani 1 1 d . . . . .
C72 C 0.3396(9) 0.5888(9) 0.6737(8) 0.205(9) Uani 1 1 d . . . . .
Au Au 0.73967(2) 0.58345(2) 1.05912(2) 0.05926(10) Uani 1 1 d . . . . .
B B 0.2446(3) 0.5519(4) 0.3749(4) 0.0568(16) Uani 1 1 d . . . . .
F1 F 0.4141(3) 0.3280(4) 0.5881(5) 0.189(3) Uani 1 1 d . . . . .
F2 F 0.3415(5) 0.2896(5) 0.5937(8) 0.257(5) Uani 1 1 d . . . . .
F3 F 0.3533(4) 0.2949(4) 0.4880(4) 0.253(6) Uani 1 1 d . . . . .
F4 F 0.2545(4) 0.2485(5) 0.2688(4) 0.249(5) Uani 1 1 d . . . . .
F5 F 0.2627(4) 0.3185(4) 0.1847(7) 0.234(5) Uani 1 1 d . . . . .
F6 F 0.1973(3) 0.2512(4) 0.1666(4) 0.188(3) Uani 1 1 d . . . . .
F7 F 0.0323(3) 0.3480(5) 0.2363(10) 0.335(9) Uani 1 1 d . . . . .
F8 F 0.0292(2) 0.4591(6) 0.2158(6) 0.217(4) Uani 1 1 d . . . . .
F9 F 0.0408(3) 0.4227(8) 0.3172(5) 0.276(7) Uani 1 1 d . . . . .
F10 F 0.2044(3) 0.6801(5) 0.1008(3) 0.185(3) Uani 1 1 d . . . . .
F11 F 0.2519(3) 0.5979(5) 0.0624(3) 0.172(3) Uani 1 1 d . . . . .
F12 F 0.2802(3) 0.7127(4) 0.0794(3) 0.170(3) Uani 1 1 d . . . . .
F13 F 0.4502(3) 0.6966(5) 0.3343(8) 0.269(6) Uani 1 1 d . . . . .
F14 F 0.4578(2) 0.5989(6) 0.2784(4) 0.211(4) Uani 1 1 d . . . . .
F15 F 0.4543(2) 0.5963(7) 0.3877(5) 0.228(5) Uani 1 1 d . . . . .
F16 F 0.1893(3) 0.8411(3) 0.2862(4) 0.160(3) Uani 1 1 d . . . . .
F17 F 0.1880(3) 0.8924(3) 0.3926(3) 0.134(2) Uani 1 1 d . . . . .
F18 F 0.1129(2) 0.8610(3) 0.3109(4) 0.144(2) Uani 1 1 d . . . . .
F19 F 0.1232(4) 0.6544(8) 0.5816(4) 0.258(6) Uani 1 1 d . . . . .
F20 F 0.0815(4) 0.5792(4) 0.5051(6) 0.203(4) Uani 1 1 d . . . . .
F21 F 0.0565(4) 0.6893(5) 0.5001(6) 0.248(5) Uani 1 1 d . . . . .
F22 F 0.3804(5) 0.5698(5) 0.7276(4) 0.262(6) Uani 1 1 d . . . . .
F23 F 0.2924(8) 0.5816(14) 0.6956(9) 0.438(15) Uani 1 1 d . . . . .
F24 F 0.3457(7) 0.6550(6) 0.6606(6) 0.391(12) Uani 1 1 d . . . . .
O1 O 0.9836(2) 0.3566(3) 0.9379(3) 0.1031(17) Uani 1 1 d . . . . .
O2 O 0.9129(2) 0.3832(3) 0.8339(3) 0.0939(15) Uani 1 1 d . . . . .
O3 O 0.4809(5) 0.6779(7) 0.6800(5) 0.201(4) Uani 1 1 d . . . . .
O4 O 0.5451(7) 0.6046(6) 0.6444(5) 0.240(7) Uani 1 1 d . . . . .
P1 P 0.64725(6) 0.54566(10) 1.02880(9) 0.0562(4) Uani 1 1 d . . . . .
P2 P 0.83267(6) 0.61755(9) 1.08628(9) 0.0526(4) 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
C2 C1 C6 118.4(6) . . ?
C2 C1 P1 118.8(5) . . ?
C6 C1 P1 122.7(5) . . ?
C1 C2 C3 120.3(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.9(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 120.5(7) . . ?
C12 C7 P1 117.1(6) . . ?
C8 C7 P1 122.4(6) . . ?
C7 C8 C9 119.6(8) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.3(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.3(9) . . ?
C9 C10 C39 121.9(12) . . ?
C11 C10 C39 116.8(12) . . ?
C10 C11 C12 120.5(9) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 117.7(8) . . ?
C7 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C14 C13 C18 118.8(6) . . ?
C14 C13 P1 119.1(5) . . ?
C18 C13 P1 122.1(5) . . ?
C13 C14 C15 120.7(8) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.8(8) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.7(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.8(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.1(7) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 119.0(5) . . ?
C20 C19 P2 123.2(4) . . ?
C24 C19 P2 117.8(4) . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 C37 118.0(5) . . ?
C23 C22 C37 122.0(5) . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C19 121.5(6) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 119.0(6) . . ?
C26 C25 P2 118.5(5) . . ?
C30 C25 P2 122.3(5) . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.1(8) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.4(8) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 121.4(7) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 118.8(6) . . ?
C36 C31 P2 120.9(4) . . ?
C32 C31 P2 120.3(5) . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.9(7) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.5(7) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.6(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.8(6) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
O1 C37 O2 123.8(6) . . ?
O1 C37 C22 123.7(6) . . ?
O2 C37 C22 112.4(6) . . ?
O2 C38 H38A 109.5 . . ?
O2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 O3 130.6(14) . . ?
O4 C39 C10 113.9(13) . . ?
O3 C39 C10 115.4(15) . . ?
O4 C40 H40A 109.5 . . ?
O4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 115.5(5) . . ?
C42 C41 B 124.9(5) . . ?
C46 C41 B 119.7(5) . . ?
C41 C42 C43 122.4(6) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 C47 118.9(6) . . ?
C42 C43 C47 121.0(6) . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 119.3(6) . . ?
C44 C45 C48 121.3(7) . . ?
C46 C45 C48 119.4(7) . . ?
C41 C46 C45 123.4(6) . . ?
C41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
F13 C47 F14 104.9(8) . . ?
F13 C47 F15 101.3(9) . . ?
F14 C47 F15 102.4(10) . . ?
F13 C47 C43 115.4(9) . . ?
F14 C47 C43 116.1(7) . . ?
F15 C47 C43 114.8(6) . . ?
F10 C48 F12 111.0(9) . . ?
F10 C48 F11 103.2(9) . . ?
F12 C48 F11 101.2(8) . . ?
F10 C48 C45 116.0(7) . . ?
F12 C48 C45 114.2(8) . . ?
F11 C48 C45 109.5(8) . . ?
C54 C49 C50 114.0(5) . . ?
C54 C49 B 125.7(5) . . ?
C50 C49 B 120.3(5) . . ?
C51 C50 C49 122.8(6) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C50 120.6(6) . . ?
C52 C51 C56 120.6(7) . . ?
C50 C51 C56 118.8(7) . . ?
C53 C52 C51 119.2(6) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 119.7(6) . . ?
C52 C53 C55 119.7(6) . . ?
C54 C53 C55 120.5(6) . . ?
C49 C54 C53 123.8(6) . . ?
C49 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
F16 C55 F17 105.0(8) . . ?
F16 C55 F18 105.7(7) . . ?
F17 C55 F18 104.4(7) . . ?
F16 C55 C53 114.3(6) . . ?
F17 C55 C53 114.7(7) . . ?
F18 C55 C53 111.8(8) . . ?
F19 C56 F20 103.4(11) . . ?
F19 C56 F21 103.4(9) . . ?
F20 C56 F21 102.4(11) . . ?
F19 C56 C51 115.7(9) . . ?
F20 C56 C51 115.8(7) . . ?
F21 C56 C51 114.4(9) . . ?
C58 C57 C62 113.1(5) . . ?
C58 C57 B 120.9(5) . . ?
C62 C57 B 126.0(5) . . ?
C59 C58 C57 123.8(6) . . ?
C59 C58 H58 118.1 . . ?
C57 C58 H58 118.1 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 C64 119.5(7) . . ?
C58 C59 C64 120.5(7) . . ?
C59 C60 C61 118.3(6) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C62 C61 C60 120.9(6) . . ?
C62 C61 C63 119.0(7) . . ?
C60 C61 C63 120.1(7) . . ?
C61 C62 C57 123.9(6) . . ?
C61 C62 H62 118.1 . . ?
C57 C62 H62 118.1 . . ?
F8 C63 F7 103.9(10) . . ?
F8 C63 F9 98.7(10) . . ?
F7 C63 F9 100.2(11) . . ?
F8 C63 C61 117.3(9) . . ?
F7 C63 C61 117.4(9) . . ?
F9 C63 C61 116.2(8) . . ?
F4 C64 F5 103.9(9) . . ?
F4 C64 F6 104.4(9) . . ?
F5 C64 F6 100.8(8) . . ?
F4 C64 C59 114.7(7) . . ?
F5 C64 C59 114.8(7) . . ?
F6 C64 C59 116.5(7) . . ?
C70 C65 C66 113.7(5) . . ?
C70 C65 B 121.7(5) . . ?
C66 C65 B 124.6(5) . . ?
C67 C66 C65 125.0(6) . . ?
C67 C66 H66 117.5 . . ?
C65 C66 H66 117.5 . . ?
C68 C67 C66 119.1(6) . . ?
C68 C67 C71 121.0(7) . . ?
C66 C67 C71 119.9(7) . . ?
C67 C68 C69 118.6(6) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 121.0(7) . . ?
C68 C69 C72 118.6(8) . . ?
C70 C69 C72 120.3(8) . . ?
C65 C70 C69 122.4(6) . . ?
C65 C70 H70 118.8 . . ?
C69 C70 H70 118.8 . . ?
F3 C71 F1 112.4(10) . . ?
F3 C71 F2 102.1(13) . . ?
F1 C71 F2 94.9(8) . . ?
F3 C71 C67 119.6(8) . . ?
F1 C71 C67 113.4(10) . . ?
F2 C71 C67 110.8(9) . . ?
F24 C72 F22 106.3(19) . . ?
F24 C72 F23 108.5(19) . . ?
F22 C72 F23 110.6(17) . . ?
F24 C72 C69 113.3(13) . . ?
F22 C72 C69 115.2(12) . . ?
F23 C72 C69 102.8(16) . . ?
P1 Au P2 177.81(5) . . ?
C57 B C41 106.7(5) . . ?
C57 B C49 110.6(5) . . ?
C41 B C49 109.6(5) . . ?
C57 B C65 110.5(5) . . ?
C41 B C65 110.8(5) . . ?
C49 B C65 108.6(5) . . ?
C37 O2 C38 115.4(6) . . ?
C39 O4 C40 109.8(15) . . ?
C13 P1 C1 105.8(3) . . ?
C13 P1 C7 105.4(3) . . ?
C1 P1 C7 108.2(3) . . ?
C13 P1 Au 114.0(2) . . ?
C1 P1 Au 112.8(2) . . ?
C7 P1 Au 110.3(2) . . ?
C31 P2 C25 108.4(3) . . ?
C31 P2 C19 104.8(3) . . ?
C25 P2 C19 106.1(3) . . ?
C31 P2 Au 115.23(19) . . ?
C25 P2 Au 112.3(2) . . ?
C19 P2 Au 109.34(19) . . ?
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
C1 C2 1.372(8) . ?
C1 C6 1.376(8) . ?
C1 P1 1.803(6) . ?
C2 C3 1.377(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.339(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.374(10) . ?
C7 C8 1.377(10) . ?
C7 P1 1.821(7) . ?
C8 C9 1.392(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.324(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.354(13) . ?
C10 C39 1.545(15) . ?
C11 C12 1.416(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.370(9) . ?
C13 C18 1.387(9) . ?
C13 P1 1.801(6) . ?
C14 C15 1.383(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.369(7) . ?
C19 C24 1.378(8) . ?
C19 P2 1.816(6) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(8) . ?
C22 C37 1.486(8) . ?
C23 C24 1.370(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.366(9) . ?
C25 C30 1.368(9) . ?
C25 P2 1.807(6) . ?
C26 C27 1.383(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.371(8) . ?
C31 C32 1.383(8) . ?
C31 P2 1.798(6) . ?
C32 C33 1.364(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.355(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.360(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O1 1.188(7) . ?
C37 O2 1.315(7) . ?
C38 O2 1.447(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O4 1.227(18) . ?
C39 O3 1.250(16) . ?
C40 O4 1.502(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.380(8) . ?
C41 C46 1.384(8) . ?
C41 B 1.640(8) . ?
C42 C43 1.391(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(9) . ?
C43 C47 1.471(10) . ?
C44 C45 1.368(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(8) . ?
C45 C48 1.493(10) . ?
C46 H46 0.9300 . ?
C47 F13 1.230(10) . ?
C47 F14 1.248(9) . ?
C47 F15 1.269(10) . ?
C48 F10 1.254(10) . ?
C48 F12 1.293(10) . ?
C48 F11 1.375(11) . ?
C49 C54 1.374(8) . ?
C49 C50 1.417(8) . ?
C49 B 1.640(9) . ?
C50 C51 1.377(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.367(9) . ?
C51 C56 1.489(10) . ?
C52 C53 1.363(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.400(8) . ?
C53 C55 1.482(9) . ?
C54 H54 0.9300 . ?
C55 F16 1.307(9) . ?
C55 F17 1.319(9) . ?
C55 F18 1.323(9) . ?
C56 F19 1.225(11) . ?
C56 F20 1.240(10) . ?
C56 F21 1.275(11) . ?
C57 C58 1.398(7) . ?
C57 C62 1.407(8) . ?
C57 B 1.639(9) . ?
C58 C59 1.389(8) . ?
C58 H58 0.9300 . ?
C59 C60 1.375(9) . ?
C59 C64 1.465(9) . ?
C60 C61 1.374(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.366(8) . ?
C61 C63 1.461(10) . ?
C62 H62 0.9300 . ?
C63 F8 1.206(11) . ?
C63 F7 1.224(10) . ?
C63 F9 1.224(12) . ?
C64 F4 1.229(9) . ?
C64 F5 1.258(10) . ?
C64 F6 1.259(9) . ?
C65 C70 1.384(8) . ?
C65 C66 1.395(8) . ?
C65 B 1.645(9) . ?
C66 C67 1.371(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.370(9) . ?
C67 C71 1.466(11) . ?
C68 C69 1.369(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.391(9) . ?
C69 C72 1.552(16) . ?
C70 H70 0.9300 . ?
C71 F3 1.185(10) . ?
C71 F1 1.294(11) . ?
C71 F2 1.351(14) . ?
C72 F24 1.164(19) . ?
C72 F22 1.227(15) . ?
C72 F23 1.34(3) . ?
Au P1 2.3028(16) . ?
Au P2 2.3031(15) . ?
