#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:45:47 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267203 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707324.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_7707324
loop_
_publ_author_name
'Ferrer, Montserrat'
'Gutiérrez, Albert'
'Martínez, Manuel'
'Da Silva, Cristiana'
'Netto, Adelino V. G.'
'Rodríguez, Laura'
'Romo-Islas, Guillermo'
'Pan, Fangfang'
'Rissanen, Kari'
_publ_section_title
;
 Base-assisted synthesis of 4-pyridinate gold(I) metallaligands: a study
 of their use in self-assembly reactions.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8154
_journal_page_last               8166
_journal_paper_doi               10.1039/d1dt00402f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C60 H50 Au4 N2 P4, 3(C H2 Cl2)'
_chemical_formula_sum            'C63 H56 Au4 Cl6 N2 P4'
_chemical_formula_weight         1965.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2021-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.30536(10)
_cell_length_b                   21.42084(10)
_cell_length_c                   30.38661(15)
_cell_measurement_reflns_used    42549
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.4310
_cell_measurement_theta_min      3.3880
_cell_volume                     12565.99(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            63834
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.740
_diffrn_reflns_theta_max         66.740
_diffrn_reflns_theta_min         2.908
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.793
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_description       plate
_exptl_crystal_F_000             7408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²+93.0424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10785
_reflns_number_total             11124
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00402f2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7707324--7707327.cif.'
_cod_database_code               7707324
_shelx_shelxl_version_number     2018/1
_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   0.368
_shelx_estimated_absorpt_t_min   0.136
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C63) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Cl6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C30(H30), C60(H60)
3.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
Au1 Au 0.39303(2) 0.28050(2) 0.66216(2) 0.01268(5) Uani 1 1 d . . . . .
Au2 Au 0.08128(2) 0.25278(2) 0.58943(2) 0.01230(5) Uani 1 1 d . . . . .
Au3 Au 0.24149(2) 0.19338(2) 0.62972(2) 0.01027(5) Uani 1 1 d . . . . .
Au4 Au 0.23492(2) 0.33165(2) 0.62103(2) 0.00981(5) Uani 1 1 d . . . . .
P1 P 0.26551(6) 0.34646(5) 0.69380(4) 0.0104(2) Uani 1 1 d . . . . .
P2 P 0.26767(6) 0.20785(6) 0.70322(4) 0.0104(2) Uani 1 1 d . . . . .
P3 P 0.20727(6) 0.17814(5) 0.55774(4) 0.0095(2) Uani 1 1 d . . . . .
P4 P 0.20936(6) 0.31592(5) 0.54758(4) 0.0094(2) Uani 1 1 d . . . . .
N1 N 0.5918(3) 0.2889(3) 0.56309(17) 0.0376(14) Uani 1 1 d . . . . .
N2 N -0.1216(3) 0.2589(4) 0.68504(18) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.4722(3) 0.2835(3) 0.61850(16) 0.0192(11) Uani 1 1 d . . . . .
C2 C 0.5027(3) 0.2304(3) 0.60013(17) 0.0223(11) Uani 1 1 d . . . . .
H2 H 0.482978 0.190594 0.605931 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5608(3) 0.2343(4) 0.5737(2) 0.0348(15) Uani 1 1 d . . . . .
H3 H 0.580020 0.196701 0.562495 0.042 Uiso 1 1 calc R . . . .
C4 C 0.5627(3) 0.3396(3) 0.57959(19) 0.0328(15) Uani 1 1 d . . . . .
H4 H 0.583005 0.378781 0.572575 0.039 Uiso 1 1 calc R . . . .
C5 C 0.5046(3) 0.3396(3) 0.60644(18) 0.0244(12) Uani 1 1 d . . . . .
H5 H 0.486491 0.378128 0.616804 0.029 Uiso 1 1 calc R . . . .
C6 C 0.3208(3) 0.4144(2) 0.70147(16) 0.0139(10) Uani 1 1 d . . . . .
C7 C 0.3021(3) 0.4701(3) 0.6821(2) 0.0276(13) Uani 1 1 d . . . . .
H7 H 0.261197 0.471830 0.664810 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3416(4) 0.5234(3) 0.6873(2) 0.0356(15) Uani 1 1 d . . . . .
H8 H 0.328309 0.561346 0.673408 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4007(3) 0.5208(3) 0.7128(2) 0.0314(14) Uani 1 1 d . . . . .
H9 H 0.428809 0.556917 0.716114 0.038 Uiso 1 1 calc R . . . .
C10 C 0.4190(3) 0.4662(3) 0.7335(2) 0.0358(15) Uani 1 1 d . . . . .
H10 H 0.458728 0.465381 0.751897 0.043 Uiso 1 1 calc R . . . .
C11 C 0.3801(3) 0.4122(3) 0.7278(2) 0.0274(13) Uani 1 1 d . . . . .
H11 H 0.393654 0.374367 0.741556 0.033 Uiso 1 1 calc R . . . .
C12 C 0.1932(3) 0.3620(2) 0.73046(16) 0.0146(10) Uani 1 1 d . . . . .
C13 C 0.1261(3) 0.3523(2) 0.71645(18) 0.0201(11) Uani 1 1 d . . . . .
H13 H 0.117790 0.340693 0.686734 0.024 Uiso 1 1 calc R . . . .
C14 C 0.0706(3) 0.3590(3) 0.7448(2) 0.0281(13) Uani 1 1 d . . . . .
H14 H 0.024729 0.351667 0.734729 0.034 Uiso 1 1 calc R . . . .
C15 C 0.0822(3) 0.3764(3) 0.7881(2) 0.0304(14) Uani 1 1 d . . . . .
H15 H 0.044259 0.381416 0.807748 0.036 Uiso 1 1 calc R . . . .
C16 C 0.1492(4) 0.3866(3) 0.80283(19) 0.0308(14) Uani 1 1 d . . . . .
H16 H 0.157178 0.398563 0.832513 0.037 Uiso 1 1 calc R . . . .
C17 C 0.2048(3) 0.3795(3) 0.77428(18) 0.0218(11) Uani 1 1 d . . . . .
H17 H 0.250636 0.386405 0.784465 0.026 Uiso 1 1 calc R . . . .
C18 C 0.1912(3) 0.2058(2) 0.73814(16) 0.0139(10) Uani 1 1 d . . . . .
C19 C 0.1269(3) 0.1922(2) 0.72067(17) 0.0174(10) Uani 1 1 d . . . . .
H19 H 0.122705 0.182540 0.690275 0.021 Uiso 1 1 calc R . . . .
C20 C 0.0682(3) 0.1926(3) 0.74712(19) 0.0245(12) Uani 1 1 d . . . . .
H20 H 0.024104 0.183007 0.735001 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0747(3) 0.2070(3) 0.79143(19) 0.0239(12) Uani 1 1 d . . . . .
H21 H 0.034777 0.207538 0.809736 0.029 Uiso 1 1 calc R . . . .
C22 C 0.1391(3) 0.2208(3) 0.80913(18) 0.0242(12) Uani 1 1 d . . . . .
H22 H 0.143044 0.230718 0.839492 0.029 Uiso 1 1 calc R . . . .
C23 C 0.1973(3) 0.2201(2) 0.78304(17) 0.0192(11) Uani 1 1 d . . . . .
H23 H 0.241378 0.229341 0.795346 0.023 Uiso 1 1 calc R . . . .
C24 C 0.3212(3) 0.1440(2) 0.72392(16) 0.0149(10) Uani 1 1 d . . . . .
C25 C 0.2907(3) 0.0969(3) 0.7487(2) 0.0319(14) Uani 1 1 d . . . . .
H25 H 0.243284 0.099959 0.756668 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3290(4) 0.0452(3) 0.7619(3) 0.0405(17) Uani 1 1 d . . . . .
H26 H 0.307853 0.013394 0.779042 0.049 Uiso 1 1 calc R . . . .
C27 C 0.3974(3) 0.0404(3) 0.7503(2) 0.0319(14) Uani 1 1 d . . . . .
H27 H 0.423241 0.004674 0.758970 0.038 Uiso 1 1 calc R . . . .
C28 C 0.4288(3) 0.0866(3) 0.7262(2) 0.0290(13) Uani 1 1 d . . . . .
H28 H 0.476294 0.083155 0.718438 0.035 Uiso 1 1 calc R . . . .
C29 C 0.3907(3) 0.1387(3) 0.7133(2) 0.0250(12) Uani 1 1 d . . . . .
H29 H 0.412675 0.170988 0.696996 0.030 Uiso 1 1 calc R . . . .
C30 C 0.3138(2) 0.2796(2) 0.71127(16) 0.0121(9) Uani 1 1 d . . . . .
H30 H 0.332582 0.284019 0.741790 0.015 Uiso 1 1 calc R . . . .
C31 C 0.0008(3) 0.2567(3) 0.63233(17) 0.0218(12) Uani 1 1 d . . . . .
C32 C -0.0312(3) 0.3119(4) 0.6444(2) 0.0340(15) Uani 1 1 d . . . . .
H32 H -0.012091 0.350759 0.635432 0.041 Uiso 1 1 calc R . . . .
C33 C -0.0915(4) 0.3107(5) 0.6698(2) 0.050(2) Uani 1 1 d . . . . .
H33 H -0.112605 0.349482 0.676651 0.060 Uiso 1 1 calc R . . . .
C34 C -0.0906(4) 0.2067(4) 0.6744(2) 0.045(2) Uani 1 1 d . . . . .
H34 H -0.110482 0.168946 0.684839 0.054 Uiso 1 1 calc R . . . .
C35 C -0.0314(3) 0.2022(3) 0.64912(18) 0.0296(14) Uani 1 1 d . . . . .
H35 H -0.012051 0.162325 0.642968 0.035 Uiso 1 1 calc R . . . .
C36 C 0.1508(3) 0.1106(2) 0.55360(16) 0.0142(10) Uani 1 1 d . . . . .
C37 C 0.1765(3) 0.0540(3) 0.5692(2) 0.0258(12) Uani 1 1 d . . . . .
H37 H 0.222290 0.051748 0.580456 0.031 Uiso 1 1 calc R . . . .
C38 C 0.1355(3) 0.0007(3) 0.5682(2) 0.0311(14) Uani 1 1 d . . . . .
H38 H 0.153390 -0.037770 0.578919 0.037 Uiso 1 1 calc R . . . .
C39 C 0.0693(3) 0.0034(3) 0.5520(2) 0.0300(13) Uani 1 1 d . . . . .
H39 H 0.041441 -0.033204 0.551454 0.036 Uiso 1 1 calc R . . . .
C40 C 0.0429(3) 0.0594(3) 0.5364(2) 0.0308(13) Uani 1 1 d . . . . .
H40 H -0.003084 0.061176 0.525248 0.037 Uiso 1 1 calc R . . . .
C41 C 0.0837(3) 0.1129(3) 0.53700(18) 0.0204(11) Uani 1 1 d . . . . .
H41 H 0.065686 0.151177 0.526058 0.025 Uiso 1 1 calc R . . . .
C42 C 0.2751(3) 0.1608(2) 0.51829(17) 0.0148(10) Uani 1 1 d . . . . .
C43 C 0.2583(3) 0.1430(2) 0.47544(17) 0.0228(12) Uani 1 1 d . . . . .
H43 H 0.211359 0.136685 0.467267 0.027 Uiso 1 1 calc R . . . .
C44 C 0.3109(4) 0.1346(3) 0.4448(2) 0.0365(17) Uani 1 1 d . . . . .
H44 H 0.299661 0.122110 0.415693 0.044 Uiso 1 1 calc R . . . .
C45 C 0.3788(4) 0.1441(3) 0.4562(2) 0.0401(18) Uani 1 1 d . . . . .
H45 H 0.414331 0.137922 0.435014 0.048 Uiso 1 1 calc R . . . .
C46 C 0.3960(3) 0.1626(3) 0.4985(2) 0.0343(16) Uani 1 1 d . . . . .
H46 H 0.443003 0.169739 0.506219 0.041 Uiso 1 1 calc R . . . .
C47 C 0.3442(3) 0.1707(2) 0.5296(2) 0.0223(11) Uani 1 1 d . . . . .
H47 H 0.355804 0.183071 0.558712 0.027 Uiso 1 1 calc R . . . .
C48 C 0.2864(3) 0.3158(2) 0.51355(15) 0.0122(9) Uani 1 1 d . . . . .
C49 C 0.3510(3) 0.3292(2) 0.53139(17) 0.0159(10) Uani 1 1 d . . . . .
H49 H 0.354935 0.338785 0.561815 0.019 Uiso 1 1 calc R . . . .
C50 C 0.4099(3) 0.3287(3) 0.50497(18) 0.0226(11) Uani 1 1 d . . . . .
H50 H 0.453939 0.337954 0.517332 0.027 Uiso 1 1 calc R . . . .
C51 C 0.4042(3) 0.3147(3) 0.46065(19) 0.0237(12) Uani 1 1 d . . . . .
H51 H 0.444413 0.314692 0.442613 0.028 Uiso 1 1 calc R . . . .
C52 C 0.3407(3) 0.3007(3) 0.44248(17) 0.0211(11) Uani 1 1 d . . . . .
H52 H 0.337429 0.290353 0.412140 0.025 Uiso 1 1 calc R . . . .
C53 C 0.2811(3) 0.3015(2) 0.46843(17) 0.0169(10) Uani 1 1 d . . . . .
H53 H 0.237248 0.292591 0.455749 0.020 Uiso 1 1 calc R . . . .
C54 C 0.1599(3) 0.3795(2) 0.52358(16) 0.0142(10) Uani 1 1 d . . . . .
C55 C 0.1952(3) 0.4358(3) 0.5152(2) 0.0301(14) Uani 1 1 d . . . . .
H55 H 0.242892 0.439342 0.522547 0.036 Uiso 1 1 calc R . . . .
C56 C 0.1619(4) 0.4850(3) 0.4966(3) 0.0404(17) Uani 1 1 d . . . . .
H56 H 0.186135 0.523053 0.492092 0.048 Uiso 1 1 calc R . . . .
C57 C 0.0933(3) 0.4804(3) 0.4842(3) 0.0379(16) Uani 1 1 d . . . . .
H57 H 0.070838 0.514553 0.470263 0.045 Uiso 1 1 calc R . . . .
C58 C 0.0576(3) 0.4257(3) 0.4924(3) 0.0360(16) Uani 1 1 d . . . . .
H58 H 0.010292 0.422339 0.484252 0.043 Uiso 1 1 calc R . . . .
C59 C 0.0905(3) 0.3754(2) 0.5125(2) 0.0231(12) Uani 1 1 d . . . . .
H59 H 0.065359 0.338291 0.518660 0.028 Uiso 1 1 calc R . . . .
C60 C 0.1603(2) 0.2459(2) 0.54024(16) 0.0112(9) Uani 1 1 d . . . . .
H60 H 0.141147 0.241637 0.509820 0.013 Uiso 1 1 calc R . . . .
Cl1 Cl 0.44523(15) 0.48478(12) 0.36433(8) 0.0709(6) Uani 1 1 d . . . . .
Cl2 Cl 0.35009(18) 0.49518(15) 0.43823(12) 0.0993(10) Uani 1 1 d . . . . .
C61 C 0.3678(8) 0.4560(5) 0.3892(4) 0.092(4) Uani 1 1 d . . . . .
H61A H 0.328553 0.461535 0.368641 0.111 Uiso 1 1 calc R . . . .
H61B H 0.372932 0.410850 0.395247 0.111 Uiso 1 1 calc R . . . .
Cl3 Cl 0.13628(18) 0.55284(14) 0.61295(12) 0.1008(12) Uani 1 1 d . . . . .
Cl4 Cl 0.01042(15) 0.48340(15) 0.63030(14) 0.1028(11) Uani 1 1 d . . . . .
C62 C 0.1014(5) 0.4799(5) 0.6254(4) 0.073(3) Uani 1 1 d . . . . .
H62A H 0.121498 0.464648 0.653431 0.087 Uiso 1 1 calc R . . . .
H62B H 0.113982 0.449849 0.601982 0.087 Uiso 1 1 calc R . . . .
Cl5 Cl 0.1757(2) -0.00717(18) 0.84297(14) 0.1161(12) Uani 1 1 d . . . . .
Cl6 Cl 0.2043(2) 0.11047(17) 0.88715(13) 0.1167(13) Uani 1 1 d . U . . .
C63 C 0.1458(8) 0.0655(7) 0.8562(6) 0.124(5) Uani 1 1 d . U . . .
H63A H 0.102313 0.060984 0.873161 0.149 Uiso 1 1 calc R . . . .
H63B H 0.134767 0.088156 0.828732 0.149 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 144.59(15) . . ?
C1 Au1 C30 176.41(19) . . ?
C30 Au1 P1 36.14(13) . . ?
C31 Au2 C60 175.31(19) . . ?
P2 Au3 Au4 87.80(3) . . ?
P3 Au3 Au4 92.54(3) . . ?
P3 Au3 P2 175.96(4) . . ?
P1 Au4 Au3 92.34(3) . . ?
P4 Au4 Au3 87.12(3) . . ?
P4 Au4 P1 177.49(4) . . ?
Au4 P1 Au1 80.69(3) . . ?
C6 P1 Au1 86.37(16) . . ?
C6 P1 Au4 112.46(16) . . ?
C12 P1 Au1 156.13(16) . . ?
C12 P1 Au4 114.57(17) . . ?
C12 P1 C6 103.0(2) . . ?
C30 P1 Au1 44.74(16) . . ?
C30 P1 Au4 107.88(16) . . ?
C30 P1 C6 107.3(2) . . ?
C30 P1 C12 111.4(2) . . ?
C18 P2 Au3 112.54(17) . . ?
C18 P2 C24 103.9(2) . . ?
C24 P2 Au3 110.88(16) . . ?
C30 P2 Au3 110.83(16) . . ?
C30 P2 C18 110.1(2) . . ?
C30 P2 C24 108.3(2) . . ?
C36 P3 Au3 110.49(16) . . ?
C42 P3 Au3 116.67(18) . . ?
C42 P3 C36 103.0(2) . . ?
C60 P3 Au3 108.14(16) . . ?
C60 P3 C36 108.7(2) . . ?
C60 P3 C42 109.6(2) . . ?
C48 P4 Au4 112.10(16) . . ?
C48 P4 C54 101.7(2) . . ?
C54 P4 Au4 113.02(16) . . ?
C60 P4 Au4 110.85(16) . . ?
C60 P4 C48 111.2(2) . . ?
C60 P4 C54 107.5(2) . . ?
C4 N1 C3 115.6(5) . . ?
C34 N2 C33 115.1(6) . . ?
C2 C1 Au1 123.6(4) . . ?
C2 C1 C5 113.9(5) . . ?
C5 C1 Au1 122.4(4) . . ?
C3 C2 C1 121.6(6) . . ?
N1 C3 C2 123.4(6) . . ?
N1 C4 C5 124.5(6) . . ?
C4 C5 C1 121.0(6) . . ?
C7 C6 P1 119.0(4) . . ?
C7 C6 C11 119.2(5) . . ?
C11 C6 P1 121.8(4) . . ?
C6 C7 C8 121.5(6) . . ?
C9 C8 C7 119.0(6) . . ?
C10 C9 C8 120.3(5) . . ?
C9 C10 C11 120.8(6) . . ?
C10 C11 C6 119.1(6) . . ?
C13 C12 P1 120.3(4) . . ?
C13 C12 C17 118.8(5) . . ?
C17 C12 P1 120.7(4) . . ?
C12 C13 C14 121.3(5) . . ?
C13 C14 C15 119.7(6) . . ?
C14 C15 C16 119.9(5) . . ?
C15 C16 C17 120.2(6) . . ?
C16 C17 C12 120.1(6) . . ?
C19 C18 P2 120.7(4) . . ?
C19 C18 C23 119.6(5) . . ?
C23 C18 P2 119.6(4) . . ?
C18 C19 C20 120.6(5) . . ?
C21 C20 C19 119.3(5) . . ?
C22 C21 C20 120.3(5) . . ?
C23 C22 C21 120.5(5) . . ?
C22 C23 C18 119.6(5) . . ?
C25 C24 P2 119.4(4) . . ?
C29 C24 P2 122.0(4) . . ?
C29 C24 C25 118.5(5) . . ?
C26 C25 C24 120.7(6) . . ?
C27 C26 C25 119.9(6) . . ?
C26 C27 C28 120.5(6) . . ?
C27 C28 C29 119.7(6) . . ?
C24 C29 C28 120.7(5) . . ?
P1 C30 Au1 99.1(2) . . ?
P1 C30 P2 112.7(3) . . ?
P2 C30 Au1 105.5(2) . . ?
C32 C31 Au2 123.1(5) . . ?
C32 C31 C35 114.4(6) . . ?
C35 C31 Au2 122.2(5) . . ?
C31 C32 C33 120.1(7) . . ?
N2 C33 C32 124.8(8) . . ?
N2 C34 C35 125.2(8) . . ?
C34 C35 C31 120.3(7) . . ?
C37 C36 P3 117.2(4) . . ?
C41 C36 P3 123.8(4) . . ?
C41 C36 C37 119.0(5) . . ?
C38 C37 C36 120.5(5) . . ?
C39 C38 C37 120.2(6) . . ?
C38 C39 C40 120.1(5) . . ?
C39 C40 C41 120.0(6) . . ?
C36 C41 C40 120.2(5) . . ?
C43 C42 P3 120.4(4) . . ?
C47 C42 P3 119.8(4) . . ?
C47 C42 C43 119.6(5) . . ?
C44 C43 C42 119.5(6) . . ?
C45 C44 C43 120.7(6) . . ?
C44 C45 C46 120.3(6) . . ?
C45 C46 C47 119.7(6) . . ?
C46 C47 C42 120.2(6) . . ?
C49 C48 P4 120.9(4) . . ?
C49 C48 C53 119.3(5) . . ?
C53 C48 P4 119.8(4) . . ?
C48 C49 C50 120.4(5) . . ?
C51 C50 C49 119.8(5) . . ?
C52 C51 C50 120.5(5) . . ?
C51 C52 C53 120.3(5) . . ?
C52 C53 C48 119.6(5) . . ?
C55 C54 P4 117.4(4) . . ?
C59 C54 P4 124.0(4) . . ?
C59 C54 C55 118.6(5) . . ?
C56 C55 C54 120.7(6) . . ?
C55 C56 C57 120.9(6) . . ?
C56 C57 C58 119.2(6) . . ?
C57 C58 C59 120.6(6) . . ?
C54 C59 C58 119.9(5) . . ?
P3 C60 Au2 102.1(2) . . ?
P4 C60 Au2 103.4(2) . . ?
P4 C60 P3 112.0(3) . . ?
Cl2 C61 Cl1 111.1(7) . . ?
Cl3 C62 Cl4 111.3(6) . . ?
Cl5 C63 Cl6 114.1(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 P1 2.9969(12) . ?
Au1 C1 2.025(5) . ?
Au1 C30 2.137(5) . ?
Au2 C31 2.030(5) . ?
Au2 C60 2.141(5) . ?
Au3 Au4 2.9763(3) . ?
Au3 P2 2.3106(11) . ?
Au3 P3 2.3082(11) . ?
Au4 P1 2.3108(11) . ?
Au4 P4 2.3104(11) . ?
P1 C6 1.820(5) . ?
P1 C12 1.816(5) . ?
P1 C30 1.790(5) . ?
P2 C18 1.818(5) . ?
P2 C24 1.826(5) . ?
P2 C30 1.793(5) . ?
P3 C36 1.815(5) . ?
P3 C42 1.813(5) . ?
P3 C60 1.792(5) . ?
P4 C48 1.811(5) . ?
P4 C54 1.816(5) . ?
P4 C60 1.788(5) . ?
N1 C3 1.353(10) . ?
N1 C4 1.323(10) . ?
N2 C33 1.336(12) . ?
N2 C34 1.308(12) . ?
C1 C2 1.398(8) . ?
C1 C5 1.403(8) . ?
C2 C3 1.382(9) . ?
C4 C5 1.387(8) . ?
C6 C7 1.377(8) . ?
C6 C11 1.397(8) . ?
C7 C8 1.383(8) . ?
C8 C9 1.381(9) . ?
C9 C10 1.373(9) . ?
C10 C11 1.390(8) . ?
C12 C13 1.381(8) . ?
C12 C17 1.401(7) . ?
C13 C14 1.383(8) . ?
C14 C15 1.386(9) . ?
C15 C16 1.386(10) . ?
C16 C17 1.387(8) . ?
C18 C19 1.383(7) . ?
C18 C23 1.403(7) . ?
C19 C20 1.389(8) . ?
C20 C21 1.387(8) . ?
C21 C22 1.386(8) . ?
C22 C23 1.376(8) . ?
C24 C25 1.390(8) . ?
C24 C29 1.385(8) . ?
C25 C26 1.389(9) . ?
C26 C27 1.370(10) . ?
C27 C28 1.374(9) . ?
C28 C29 1.393(8) . ?
C31 C32 1.385(9) . ?
C31 C35 1.417(9) . ?
C32 C33 1.395(10) . ?
C34 C35 1.381(9) . ?
C36 C37 1.394(7) . ?
C36 C41 1.392(7) . ?
C37 C38 1.389(8) . ?
C38 C39 1.371(9) . ?
C39 C40 1.388(9) . ?
C40 C41 1.392(8) . ?
C42 C43 1.395(7) . ?
C42 C47 1.394(8) . ?
C43 C44 1.388(8) . ?
C44 C45 1.372(11) . ?
C45 C46 1.385(11) . ?
C46 C47 1.386(8) . ?
C48 C49 1.389(7) . ?
C48 C53 1.409(7) . ?
C49 C50 1.393(8) . ?
C50 C51 1.384(8) . ?
C51 C52 1.378(8) . ?
C52 C53 1.394(7) . ?
C54 C55 1.409(8) . ?
C54 C59 1.384(8) . ?
C55 C56 1.357(9) . ?
C56 C57 1.380(9) . ?
C57 C58 1.383(9) . ?
C58 C59 1.391(8) . ?
Cl1 C61 1.785(12) . ?
Cl2 C61 1.743(12) . ?
Cl3 C62 1.743(10) . ?
Cl4 C62 1.765(11) . ?
Cl5 C63 1.708(15) . ?
Cl6 C63 1.757(15) . ?
