#------------------------------------------------------------------------------
#$Date: 2022-01-01 01:00:11 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129486.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_7129486
loop_
_publ_author_name
'Lu, Hui'
'Chen, Bin'
'Li, Yu'
'Shi, Jiye'
'Li, Jiang'
'Wang, Lihua'
'Luo, Shihua'
'Fan, Chunhai'
'Shen, Jianlei'
'Chen, Jing'
_publ_section_title
;
 Benzyl-rich ligand engineering of the photostability of atomically
 precise gold nanoclusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06467C
_journal_year                    2022
_chemical_formula_moiety         'C148 H132 Au8 N2 P8'
_chemical_formula_sum            'C148 H132 Au8 N2 P8'
_chemical_formula_weight         3762.04
_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_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-16 deposited with the CCDC.	2021-12-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.192(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.9535(19)
_cell_length_b                   19.0583(17)
_cell_length_c                   24.088(2)
_cell_measurement_reflns_used    9140
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.820
_cell_measurement_theta_min      2.262
_cell_volume                     8266.2(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            132508
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.954
_diffrn_reflns_theta_min         1.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1486 before and 0.0830 after correction. The Ratio of minimum to maximum transmission is 0.4022. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             3572
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.783
_refine_diff_density_min         -2.703
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         19806
_refine_ls_number_restraints     1209
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0539
_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)+(0.0539P)²+72.9469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12410
_reflns_number_total             19806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06467c2.cif
_cod_data_source_block           sad_sq
_cod_database_code               7129486
_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.
;
_shelx_estimated_absorpt_t_max   0.672
_shelx_estimated_absorpt_t_min   0.479
_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
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C28(H28A,H28B), C41(H41A,H41B), C66(H66A,H66B), C67(H67A,
 H67B), C74(H74A,H74B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
  C63(H63), C64(H64), C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
4.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C13), C15(C16,C17,C18,C19,C20), C21(C22,
 C23,C24,C25,C26), C29(C30,C31,C32,C33,C34), C35(C36,C37,C38,C39,C40), C42(C43,
 C44,C45,C46,C47), C48(C49,C50,C51,C52,C53), C54(C55,C56,C57,C58,C59), C60(C61,
 C62,C63,C64,C65), C68(C69,C70,C71,C72,C73)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Au1 Au 0.54194(2) 0.50839(2) 0.55454(2) 0.03838(11) Uani 1 1 d . U . . .
Au2 Au 0.43059(2) 0.61214(2) 0.50285(2) 0.04114(11) Uani 1 1 d . U . . .
Au3 Au 0.38768(2) 0.49062(2) 0.53442(2) 0.04088(11) Uani 1 1 d . U . . .
Au4 Au 0.31613(3) 0.62421(2) 0.56734(2) 0.05932(14) Uani 1 1 d . U . . .
P3 P 0.61056(17) 0.51947(13) 0.65179(10) 0.0448(6) Uani 1 1 d . U . . .
P2 P 0.44351(19) 0.72470(12) 0.47085(11) 0.0532(8) Uani 1 1 d . U . . .
P1 P 0.65630(18) 0.61096(14) 0.43417(11) 0.0494(7) Uani 1 1 d . U . . .
P4 P 0.3756(3) 0.66488(19) 0.65955(14) 0.0908(13) Uani 1 1 d . U . . .
C1 C 0.1449(4) 0.5528(4) 0.3922(3) 0.058(3) Uani 1 1 d . U . . .
C2 C 0.1628(3) 0.4983(4) 0.3606(3) 0.062(3) Uani 1 1 d G U . . .
H2 H 0.2110 0.4781 0.3733 0.075 Uiso 1 1 calc R . . . .
C3 C 0.1100(5) 0.4735(4) 0.3103(3) 0.074(3) Uani 1 1 d G U . . .
H3 H 0.1222 0.4364 0.2887 0.089 Uiso 1 1 calc R . . . .
C4 C 0.0395(4) 0.5031(4) 0.2917(3) 0.071(3) Uani 1 1 d G U . . .
C5 C 0.0217(3) 0.5575(4) 0.3234(3) 0.072(3) Uani 1 1 d G U . . .
H5 H -0.0265 0.5778 0.3107 0.087 Uiso 1 1 calc R . . . .
C6 C 0.0744(4) 0.5823(4) 0.3736(3) 0.066(3) Uani 1 1 d G U . . .
H6 H 0.0622 0.6195 0.3953 0.079 Uiso 1 1 calc R . . . .
C7 C 0.2449(7) 0.5921(6) 0.4900(4) 0.059(3) Uani 1 1 d . U . . .
C8 C 0.6704(5) 0.4462(4) 0.6853(3) 0.058(3) Uani 1 1 d . U . . .
C9 C 0.6867(7) 0.4341(5) 0.7449(3) 0.150(8) Uani 1 1 d G U . . .
H9 H 0.6644 0.4622 0.7674 0.180 Uiso 1 1 calc R . . . .
C10 C 0.7358(8) 0.3809(6) 0.7716(3) 0.177(8) Uani 1 1 d G U . . .
H10 H 0.7470 0.3726 0.8124 0.212 Uiso 1 1 calc R . . . .
C11 C 0.7685(7) 0.3398(5) 0.7387(4) 0.124(6) Uani 1 1 d G U . . .
H11 H 0.8020 0.3034 0.7570 0.149 Uiso 1 1 calc R . . . .
C12 C 0.7521(5) 0.3519(4) 0.6791(4) 0.080(4) Uani 1 1 d G U . . .
H12 H 0.7744 0.3238 0.6566 0.096 Uiso 1 1 calc R . . . .
C13 C 0.7031(5) 0.4051(4) 0.6524(2) 0.067(3) Uani 1 1 d G U . . .
H13 H 0.6919 0.4133 0.6117 0.080 Uiso 1 1 calc R . . . .
C14 C 0.5124(6) 0.6666(5) 0.3918(4) 0.047(2) Uani 1 1 d . U . . .
H14A H 0.4966 0.6196 0.4009 0.057 Uiso 1 1 calc R . . . .
H14B H 0.5120 0.6662 0.3506 0.057 Uiso 1 1 calc R . . . .
C15 C 0.5337(5) 0.7616(4) 0.5793(3) 0.066(3) Uani 1 1 d . U . . .
H15 H 0.5035 0.7293 0.5916 0.079 Uiso 1 1 calc R . . . .
C16 C 0.5907(6) 0.7968(5) 0.6205(2) 0.094(4) Uani 1 1 d G U . . .
H16 H 0.5996 0.7884 0.6610 0.113 Uiso 1 1 calc R . . . .
C17 C 0.6349(5) 0.8441(5) 0.6024(4) 0.111(5) Uani 1 1 d G U . . .
H17 H 0.6739 0.8681 0.6306 0.133 Uiso 1 1 calc R . . . .
C18 C 0.6220(5) 0.8564(5) 0.5432(4) 0.107(5) Uani 1 1 d G U . . .
H18 H 0.6522 0.8887 0.5309 0.128 Uiso 1 1 calc R . . . .
C19 C 0.5649(6) 0.8212(4) 0.5020(3) 0.078(3) Uani 1 1 d G U . . .
H19 H 0.5561 0.8296 0.4615 0.094 Uiso 1 1 calc R . . . .
C20 C 0.5208(4) 0.7739(3) 0.5201(3) 0.059(3) Uani 1 1 d G U . . .
C21 C 0.6732(4) 0.5946(3) 0.6673(3) 0.051(2) Uani 1 1 d . U . . .
C22 C 0.6879(5) 0.6288(4) 0.6211(2) 0.064(3) Uani 1 1 d G U . . .
H22 H 0.6630 0.6149 0.5820 0.077 Uiso 1 1 calc R . . . .
C23 C 0.7391(5) 0.6833(4) 0.6322(3) 0.070(3) Uani 1 1 d G U . . .
H23 H 0.7492 0.7067 0.6007 0.084 Uiso 1 1 calc R . . . .
C24 C 0.7756(5) 0.7037(4) 0.6894(4) 0.080(4) Uani 1 1 d G U . . .
H24 H 0.8106 0.7410 0.6970 0.096 Uiso 1 1 calc R . . . .
C25 C 0.7608(5) 0.6695(4) 0.7356(3) 0.101(5) Uani 1 1 d G U . . .
H25 H 0.7857 0.6834 0.7747 0.121 Uiso 1 1 calc R . . . .
C26 C 0.7096(5) 0.6149(4) 0.7245(2) 0.081(4) Uani 1 1 d G U . . .
H26 H 0.6995 0.5916 0.7560 0.098 Uiso 1 1 calc R . . . .
C27 C 0.2010(7) 0.5764(6) 0.4463(5) 0.055(3) Uani 1 1 d . U . . .
C28 C 0.4558(7) 0.7222(5) 0.3990(4) 0.056(2) Uani 1 1 d . U . . .
H28A H 0.4070 0.7127 0.3695 0.067 Uiso 1 1 calc R . . . .
H28B H 0.4723 0.7691 0.3904 0.067 Uiso 1 1 calc R . . . .
C29 C 0.7974(4) 0.5998(3) 0.5137(3) 0.059(3) Uani 1 1 d . U . . .
H29 H 0.7867 0.5511 0.5125 0.070 Uiso 1 1 calc R . . . .
C30 C 0.8665(4) 0.6244(4) 0.5475(3) 0.073(3) Uani 1 1 d G U . . .
H30 H 0.9030 0.5924 0.5695 0.087 Uiso 1 1 calc R . . . .
C31 C 0.8821(4) 0.6957(4) 0.5491(3) 0.080(4) Uani 1 1 d G U . . .
H31 H 0.9294 0.7125 0.5722 0.096 Uiso 1 1 calc R . . . .
C32 C 0.8287(5) 0.7425(3) 0.5170(4) 0.078(4) Uani 1 1 d G U . . .
H32 H 0.8394 0.7913 0.5181 0.093 Uiso 1 1 calc R . . . .
C33 C 0.7596(4) 0.7180(3) 0.4832(3) 0.078(4) Uani 1 1 d G U . . .
H33 H 0.7231 0.7500 0.4612 0.093 Uiso 1 1 calc R . . . .
C34 C 0.7439(4) 0.6466(4) 0.4815(3) 0.058(2) Uani 1 1 d G U . . .
C35 C 0.3646(5) 0.7835(4) 0.4618(3) 0.066(3) Uani 1 1 d . U . . .
C36 C 0.3741(5) 0.8558(4) 0.4669(3) 0.078(3) Uani 1 1 d G U . . .
H36 H 0.4225 0.8754 0.4761 0.093 Uiso 1 1 calc R . . . .
C37 C 0.3129(6) 0.8994(3) 0.4587(4) 0.097(4) Uani 1 1 d G U . . .
H37 H 0.3194 0.9488 0.4622 0.116 Uiso 1 1 calc R . . . .
C38 C 0.2421(5) 0.8707(5) 0.4453(4) 0.099(4) Uani 1 1 d G U . . .
H38 H 0.2003 0.9005 0.4397 0.119 Uiso 1 1 calc R . . . .
C39 C 0.2326(4) 0.7984(5) 0.4402(4) 0.096(4) Uani 1 1 d G U . . .
H39 H 0.1842 0.7788 0.4311 0.115 Uiso 1 1 calc R . . . .
C40 C 0.2938(5) 0.7548(3) 0.4485(4) 0.077(3) Uani 1 1 d G U . . .
H40 H 0.2873 0.7054 0.4450 0.093 Uiso 1 1 calc R . . . .
C41 C 0.5892(7) 0.6805(5) 0.4304(4) 0.054(2) Uani 1 1 d . U . . .
H41A H 0.5874 0.6896 0.4704 0.064 Uiso 1 1 calc R . . . .
H41B H 0.6073 0.7239 0.4168 0.064 Uiso 1 1 calc R . . . .
C42 C 0.6722(6) 0.6072(5) 0.3639(3) 0.070(3) Uani 1 1 d . U . . .
C43 C 0.6983(7) 0.5451(5) 0.3471(4) 0.102(5) Uani 1 1 d G U . . .
H43 H 0.7017 0.5039 0.3699 0.122 Uiso 1 1 calc R . . . .
C44 C 0.7195(8) 0.5434(6) 0.2968(5) 0.136(6) Uani 1 1 d G U . . .
H44 H 0.7373 0.5010 0.2853 0.163 Uiso 1 1 calc R . . . .
C45 C 0.7145(8) 0.6037(7) 0.2633(4) 0.147(7) Uani 1 1 d G U . . .
H45 H 0.7290 0.6025 0.2290 0.177 Uiso 1 1 calc R . . . .
C46 C 0.6884(7) 0.6658(6) 0.2802(4) 0.129(6) Uani 1 1 d G U . . .
H46 H 0.6851 0.7070 0.2573 0.155 Uiso 1 1 calc R . . . .
C47 C 0.6673(6) 0.6675(5) 0.3304(4) 0.096(4) Uani 1 1 d G U . . .
H47 H 0.6494 0.7099 0.3419 0.115 Uiso 1 1 calc R . . . .
C48 C 0.4609(5) 0.7819(4) 0.7107(3) 0.075(3) Uani 1 1 d . U . . .
H48 H 0.4873 0.7512 0.7412 0.089 Uiso 1 1 calc R . . . .
C49 C 0.4046(5) 0.7558(3) 0.6632(3) 0.077(3) Uani 1 1 d G U . . .
C50 C 0.3660(5) 0.8007(4) 0.6186(3) 0.085(4) Uani 1 1 d G U . . .
H50 H 0.3275 0.7828 0.5861 0.102 Uiso 1 1 calc R . . . .
C51 C 0.3836(6) 0.8717(4) 0.6214(3) 0.087(4) Uani 1 1 d G U . . .
H51 H 0.3572 0.9023 0.5909 0.105 Uiso 1 1 calc R . . . .
C52 C 0.4399(6) 0.8978(3) 0.6689(4) 0.086(4) Uani 1 1 d G U . . .
H52 H 0.4519 0.9463 0.6709 0.103 Uiso 1 1 calc R . . . .
C53 C 0.4785(5) 0.8529(4) 0.7136(3) 0.077(3) Uani 1 1 d G U . . .
H53 H 0.5170 0.8707 0.7460 0.093 Uiso 1 1 calc R . . . .
N1 N -0.0147(8) 0.4762(5) 0.2412(5) 0.097(4) Uani 1 1 d . U . . .
C54 C 0.3085(7) 0.6600(6) 0.7040(4) 0.098(4) Uani 1 1 d . U . . .
C55 C 0.2330(7) 0.6526(7) 0.6750(3) 0.142(6) Uani 1 1 d G U . . .
H55 H 0.2157 0.6487 0.6336 0.171 Uiso 1 1 calc R . . . .
C56 C 0.1827(6) 0.6511(8) 0.7064(5) 0.168(7) Uani 1 1 d G U . . .
H56 H 0.1311 0.6461 0.6866 0.201 Uiso 1 1 calc R . . . .
C57 C 0.2080(8) 0.6569(7) 0.7670(5) 0.139(6) Uani 1 1 d G U . . .
H57 H 0.1737 0.6558 0.7885 0.167 Uiso 1 1 calc R . . . .
C58 C 0.2836(8) 0.6642(6) 0.7960(3) 0.132(6) Uani 1 1 d G U . . .
H58 H 0.3008 0.6682 0.8374 0.158 Uiso 1 1 calc R . . . .
C59 C 0.3338(6) 0.6657(6) 0.7646(4) 0.127(5) Uani 1 1 d G U . . .
H59 H 0.3854 0.6708 0.7844 0.152 Uiso 1 1 calc R . . . .
C60 C -0.0688(5) 0.5221(4) 0.2028(4) 0.095(4) Uani 1 1 d . U . . .
C61 C -0.0450(4) 0.5864(5) 0.1879(5) 0.122(6) Uani 1 1 d G U . . .
H61 H 0.0058 0.5994 0.2033 0.146 Uiso 1 1 calc R . . . .
C62 C -0.0955(6) 0.6316(4) 0.1505(5) 0.131(6) Uani 1 1 d G U . . .
H62 H -0.0792 0.6756 0.1404 0.157 Uiso 1 1 calc R . . . .
C63 C -0.1698(5) 0.6126(4) 0.1280(4) 0.117(5) Uani 1 1 d G U . . .
H63 H -0.2043 0.6436 0.1025 0.140 Uiso 1 1 calc R . . . .
C64 C -0.1936(4) 0.5484(4) 0.1429(4) 0.097(4) Uani 1 1 d G U . . .
H64 H -0.2444 0.5354 0.1275 0.117 Uiso 1 1 calc R . . . .
C65 C -0.1431(5) 0.5031(3) 0.1802(4) 0.090(4) Uani 1 1 d G U . . .
H65 H -0.1593 0.4592 0.1904 0.108 Uiso 1 1 calc R . . . .
C66 C 0.5006(9) 0.6094(7) 0.6769(5) 0.079(3) Uani 1 1 d . U . . .
H66A H 0.5349 0.6496 0.6900 0.095 Uiso 1 1 calc R . . . .
H66B H 0.4786 0.6117 0.6338 0.095 Uiso 1 1 calc R . . . .
C67 C 0.5470(9) 0.5313(8) 0.6976(5) 0.081(3) Uani 1 1 d . U . . .
H67A H 0.5112 0.4920 0.6910 0.097 Uiso 1 1 calc R . . . .
H67B H 0.5761 0.5326 0.7396 0.097 Uiso 1 1 calc R . . . .
C68 C -0.0120(8) 0.3589(5) 0.2805(4) 0.129(6) Uani 1 1 d . U . . .
H68 H -0.0014 0.3785 0.3185 0.155 Uiso 1 1 calc R . . . .
C69 C -0.0180(8) 0.2865(5) 0.2730(5) 0.158(7) Uani 1 1 d G U . . .
H69 H -0.0115 0.2568 0.3058 0.190 Uiso 1 1 calc R . . . .
C70 C -0.0334(8) 0.2578(4) 0.2174(5) 0.161(7) Uani 1 1 d G U . . .
H70 H -0.0375 0.2084 0.2123 0.194 Uiso 1 1 calc R . . . .
C71 C -0.0428(8) 0.3014(5) 0.1694(4) 0.150(7) Uani 1 1 d G U . . .
H71 H -0.0533 0.2818 0.1314 0.180 Uiso 1 1 calc R . . . .
C72 C -0.0368(7) 0.3737(5) 0.1769(4) 0.128(6) Uani 1 1 d G U . . .
H72 H -0.0432 0.4035 0.1441 0.154 Uiso 1 1 calc R . . . .
C73 C -0.0214(7) 0.4024(4) 0.2325(4) 0.116(5) Uani 1 1 d G U . . .
C74 C 0.4440(10) 0.6110(8) 0.7040(6) 0.097(4) Uani 1 1 d . U . . .
H74A H 0.4633 0.6306 0.7440 0.117 Uiso 1 1 calc R . . . .
H74B H 0.4244 0.5633 0.7062 0.117 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 0.0033 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'
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
Au1 Au1 Au2 63.689(15) 3_666 3_666 ?
Au1 Au1 Au2 61.212(16) 3_666 . ?
Au1 Au1 Au3 62.923(18) 3_666 . ?
Au1 Au1 Au3 61.948(17) 3_666 3_666 ?
Au2 Au1 Au2 124.901(15) 3_666 . ?
Au2 Au1 Au3 99.088(15) 3_666 . ?
Au2 Au1 Au3 55.599(13) 3_666 3_666 ?
Au3 Au1 Au2 55.189(14) . . ?
Au3 Au1 Au2 97.013(15) 3_666 . ?
Au3 Au1 Au3 124.872(15) . 3_666 ?
P3 Au1 Au1 176.74(8) . 3_666 ?
P3 Au1 Au2 118.79(7) . . ?
P3 Au1 Au2 116.22(7) . 3_666 ?
P3 Au1 Au3 114.18(8) . . ?
P3 Au1 Au3 120.93(8) . 3_666 ?
Au1 Au2 Au1 55.098(14) 3_666 . ?
Au1 Au2 Au4 125.668(17) 3_666 . ?
Au1 Au2 Au4 111.979(16) . . ?
Au3 Au2 Au1 61.531(15) . . ?
Au3 Au2 Au1 63.040(14) . 3_666 ?
Au3 Au2 Au4 65.630(15) . . ?
P2 Au2 Au1 122.51(7) . 3_666 ?
P2 Au2 Au1 129.85(9) . . ?
P2 Au2 Au3 168.58(9) . . ?
P2 Au2 Au4 105.41(9) . . ?
Au1 Au3 Au1 55.128(15) . 3_666 ?
Au1 Au3 Au4 122.025(16) 3_666 . ?
Au1 Au3 Au4 111.630(16) . . ?
Au2 Au3 Au1 61.359(13) . 3_666 ?
Au2 Au3 Au1 63.280(14) . . ?
Au2 Au3 Au4 63.438(16) . . ?
P1 Au3 Au1 123.26(7) 3_666 3_666 ?
P1 Au3 Au1 119.99(8) 3_666 . ?
P1 Au3 Au2 175.17(8) 3_666 . ?
P1 Au3 Au4 111.74(8) 3_666 . ?
Au2 Au4 Au3 50.932(12) . . ?
P4 Au4 Au2 107.89(14) . . ?
P4 Au4 Au3 113.82(12) . . ?
C7 Au4 Au2 83.4(4) . . ?
C7 Au4 Au3 74.7(3) . . ?
C7 Au4 P4 168.6(4) . . ?
C8 P3 Au1 117.1(3) . . ?
C8 P3 C21 103.7(4) . . ?
C8 P3 C67 104.8(5) . . ?
C21 P3 Au1 113.9(2) . . ?
C21 P3 C67 106.3(5) . . ?
C67 P3 Au1 110.1(4) . . ?
C20 P2 Au2 113.9(2) . . ?
C28 P2 Au2 110.5(3) . . ?
C28 P2 C20 108.4(5) . . ?
C28 P2 C35 104.3(5) . . ?
C35 P2 Au2 116.1(3) . . ?
C35 P2 C20 102.9(4) . . ?
C34 P1 Au3 117.1(3) . 3_666 ?
C41 P1 Au3 107.9(4) . 3_666 ?
C41 P1 C34 104.2(4) . . ?
C42 P1 Au3 116.9(3) . 3_666 ?
C42 P1 C34 102.3(4) . . ?
C42 P1 C41 107.5(5) . . ?
C49 P4 Au4 114.9(3) . . ?
C49 P4 C54 105.4(5) . . ?
C54 P4 Au4 108.4(4) . . ?
C74 P4 Au4 116.4(5) . . ?
C74 P4 C49 112.2(7) . . ?
C74 P4 C54 97.2(7) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C27 118.9(6) . . ?
C6 C1 C27 121.1(6) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 N1 119.7(7) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 N1 120.3(7) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C27 C7 Au4 175.9(11) . . ?
C9 C8 P3 119.5(4) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 P3 120.4(4) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C8 120.0 . . ?
C41 C14 C28 112.6(8) . . ?
C16 C15 C20 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C20 C19 C18 120.0 . . ?
C15 C20 P2 115.4(4) . . ?
C19 C20 P2 124.6(4) . . ?
C19 C20 C15 120.0 . . ?
C22 C21 P3 119.0(4) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 P3 120.8(4) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C7 C27 C1 176.9(13) . . ?
C14 C28 P2 114.9(7) . . ?
C30 C29 C34 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C29 C34 P1 118.1(4) . . ?
C33 C34 P1 121.8(4) . . ?
C33 C34 C29 120.0 . . ?
C36 C35 P2 121.2(5) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 P2 118.8(5) . . ?
C37 C36 C35 120.0 . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C14 C41 P1 115.7(7) . . ?
C43 C42 P1 119.0(5) . . ?
C43 C42 C47 120.0 . . ?
C47 C42 P1 120.6(5) . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C42 120.0 . . ?
C49 C48 C53 120.0 . . ?
C48 C49 P4 121.7(5) . . ?
C48 C49 C50 120.0 . . ?
C50 C49 P4 118.2(5) . . ?
C51 C50 C49 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C4 N1 C60 120.7(8) . . ?
C4 N1 C73 119.4(9) . . ?
C73 N1 C60 119.5(9) . . ?
C55 C54 P4 119.0(7) . . ?
C55 C54 C59 120.0 . . ?
C59 C54 P4 120.9(7) . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C54 120.0 . . ?
C61 C60 N1 118.5(8) . . ?
C61 C60 C65 120.0 . . ?
C65 C60 N1 121.5(8) . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C60 120.0 . . ?
C74 C66 C67 106.1(11) . . ?
C66 C67 P3 107.3(8) . . ?
C69 C68 C73 120.0 . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C71 120.0 . . ?
C70 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C68 C73 N1 119.0(9) . . ?
C72 C73 N1 121.0(9) . . ?
C72 C73 C68 120.0 . . ?
C66 C74 P4 104.8(11) . . ?
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 Au1 2.6316(7) 3_666 ?
Au1 Au2 2.8763(6) . ?
Au1 Au2 2.8121(5) 3_666 ?
Au1 Au3 2.8308(7) . ?
Au1 Au3 2.8560(5) 3_666 ?
Au1 P3 2.307(2) . ?
Au2 Au1 2.8122(5) 3_666 ?
Au2 Au3 2.6439(5) . ?
Au2 Au4 3.0459(7) . ?
Au2 P2 2.318(2) . ?
Au3 Au1 2.8560(5) 3_666 ?
Au3 Au4 3.1019(6) . ?
Au3 P1 2.326(3) 3_666 ?
Au4 P4 2.289(3) . ?
Au4 C7 2.023(10) . ?
P3 C8 1.821(6) . ?
P3 C21 1.822(6) . ?
P3 C67 1.884(14) . ?
P2 C20 1.829(6) . ?
P2 C28 1.819(10) . ?
P2 C35 1.828(7) . ?
P1 Au3 2.326(3) 3_666 ?
P1 C34 1.827(6) . ?
P1 C41 1.820(12) . ?
P1 C42 1.811(7) . ?
P4 C49 1.812(7) . ?
P4 C54 1.904(11) . ?
P4 C74 1.737(16) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C27 1.472(12) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 N1 1.420(11) . ?
C5 C6 1.3900 . ?
C7 C27 1.159(14) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C14 C28 1.554(16) . ?
C14 C41 1.487(15) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
N1 C60 1.443(12) . ?
N1 C73 1.422(12) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C66 C67 1.721(19) . ?
C66 C74 1.42(2) . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
