#------------------------------------------------------------------------------
#$Date: 2017-03-29 19:25:10 +0300 (Wed, 29 Mar 2017) $
#$Revision: 194597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/45/4304592.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_4304592
loop_
_publ_author_name
'Chelladurai Ganesamoorthy'
'Maravanji S. Balakrishna'
'Joel T. Mague'
'Heikki M. Tuononen'
_publ_section_title
;
Bi-, Tetra-, and Hexanuclear AuI and Binuclear AgI Complexes and
AgI Coordination Polymers Containing Phenylaminobis(phosphonite),
PhN{P(OC6H4OMe-o)2}2, and Pyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2764
_journal_page_last               2776
_journal_paper_doi               10.1021/ic702133f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C55.75 H52.50 Au2 Cl5.50 N5 O16 P2'
_chemical_formula_sum            'C55.75 H52.5 Au2 Cl5.5 N5 O16 P2'
_chemical_formula_weight         1699.38
_chemical_name_systematic
;
{μ-(Bis(bis(o-methoxyphenoxy)phosphino-1\kP:2\kP')
phenylamine)bis(2,2'-bipyridyl)-1κ²N,N';2κ²N,N'
digold(I)} perchlorate Dichloromethane Solvate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.233(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6281(7)
_cell_length_b                   23.964(1)
_cell_length_c                   21.555(1)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.17
_cell_volume                     6262.9(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006a)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            104087
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.035
_exptl_absorpt_correction_T_max  0.6888
_exptl_absorpt_correction_T_min  0.4822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             3326
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.459
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14413
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+33.6470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                11473
_reflns_number_total             14413
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic702133f-file001_6.cif
_cod_data_source_block           msb318b_0m
_cod_depositor_comments
;
 Replacing the "\K" substring with the "\k" substring in the
 values of the _chemical_name_common and _chemical_name_systematic
 data items.

 Antanas Vaitkus,
 2017-03-29

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6263.0(6)
_cod_original_formula_sum        'C55.75 H52.50 Au2 Cl5.50 N5 O16 P2'
_cod_database_code               4304592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.127424(18) 0.298458(9) 0.752374(11) 0.02635(6) Uani 1 1 d . . .
Au2 Au 0.26094(2) 0.211804(9) 0.846378(11) 0.03374(7) Uani 1 1 d . . .
P1 P 0.04080(11) 0.22784(6) 0.69756(7) 0.0227(3) Uani 1 1 d . . .
P2 P 0.21294(12) 0.14943(6) 0.77087(7) 0.0272(3) Uani 1 1 d . . .
O1 O 0.0180(3) 0.22846(16) 0.62099(18) 0.0259(8) Uani 1 1 d . . .
O2 O 0.1359(4) 0.23880(18) 0.5413(2) 0.0396(10) Uani 1 1 d . . .
O3 O -0.0844(3) 0.21986(16) 0.70090(19) 0.0275(8) Uani 1 1 d . . .
O5 O 0.3045(3) 0.13323(17) 0.7354(2) 0.0360(10) Uani 1 1 d . . .
O6 O 0.5082(4) 0.1323(2) 0.8119(2) 0.0437(11) Uani 1 1 d . . .
O7 O 0.1801(3) 0.08829(16) 0.78724(19) 0.0299(9) Uani 1 1 d . . .
O8 O 0.1269(5) 0.0756(2) 0.8956(3) 0.0572(14) Uani 1 1 d . . .
N1 N 0.0978(4) 0.16393(18) 0.7114(2) 0.0231(9) Uani 1 1 d . . .
N2 N 0.2365(4) 0.3714(2) 0.7472(2) 0.0310(11) Uani 1 1 d . . .
N3 N 0.1337(4) 0.3540(2) 0.8375(2) 0.0297(11) Uani 1 1 d . . .
N4 N 0.3793(5) 0.2839(2) 0.8748(3) 0.0403(13) Uani 1 1 d . . .
N5 N 0.2470(5) 0.2433(2) 0.9414(3) 0.0401(13) Uani 1 1 d . . .
C1 C 0.0018(5) 0.2771(2) 0.5832(3) 0.0289(12) Uani 1 1 d . . .
C2 C -0.0749(5) 0.3175(3) 0.5874(3) 0.0368(14) Uani 1 1 d . . .
H2 H -0.1140 0.3149 0.6191 0.044 Uiso 1 1 calc R . .
C3 C -0.0929(6) 0.3619(3) 0.5438(4) 0.0465(17) Uani 1 1 d . . .
H3 H -0.1444 0.3902 0.5460 0.056 Uiso 1 1 calc R . .
C4 C -0.0368(7) 0.3650(3) 0.4977(4) 0.0491(18) Uani 1 1 d . . .
H4 H -0.0515 0.3948 0.4675 0.059 Uiso 1 1 calc R . .
C5 C 0.0406(7) 0.3251(3) 0.4948(3) 0.0458(17) Uani 1 1 d . . .
H5 H 0.0795 0.3279 0.4630 0.055 Uiso 1 1 calc R . .
C6 C 0.0621(5) 0.2805(2) 0.5389(3) 0.0339(13) Uani 1 1 d . . .
C7 C 0.1980(6) 0.2407(3) 0.4947(4) 0.0478(18) Uani 1 1 d . . .
H7A H 0.1480 0.2358 0.4512 0.072 Uiso 1 1 calc R . .
H7B H 0.2529 0.2106 0.5037 0.072 Uiso 1 1 calc R . .
H7C H 0.2354 0.2768 0.4974 0.072 Uiso 1 1 calc R . .
C8 C -0.1083(5) 0.2302(3) 0.7602(3) 0.0357(14) Uani 1 1 d . A .
C9 C -0.0789(6) 0.1915(3) 0.8097(3) 0.0447(17) Uani 1 1 d . . .
H9 H -0.0420 0.1580 0.8043 0.054 Uiso 1 1 calc R . .
C10 C -0.1040(7) 0.2022(4) 0.8669(4) 0.061(2) Uani 1 1 d . . .
H10 H -0.0853 0.1757 0.9009 0.073 Uiso 1 1 calc R . .
C11 C -0.1554(7) 0.2505(5) 0.8747(5) 0.067(3) Uani 1 1 d . . .
H11 H -0.1695 0.2576 0.9150 0.080 Uiso 1 1 calc R . .
C12 C -0.1873(7) 0.2891(4) 0.8263(5) 0.064(3) Uani 1 1 d . A .
H12 H -0.2247 0.3222 0.8325 0.077 Uiso 1 1 calc R . .
C13 C -0.1634(6) 0.2787(3) 0.7666(4) 0.0516(19) Uani 1 1 d D . .
O4 O -0.1767(15) 0.3177(6) 0.7218(9) 0.051(3) Uani 0.48(3) 1 d PDU A 1
C14 C -0.223(2) 0.3708(7) 0.7338(14) 0.073(4) Uani 0.48(3) 1 d PDU A 1
H14A H -0.2266 0.3961 0.6975 0.109 Uiso 0.48(3) 1 calc PR A 1
H14B H -0.1753 0.3873 0.7736 0.109 Uiso 0.48(3) 1 calc PR A 1
H14C H -0.2968 0.3649 0.7385 0.109 Uiso 0.48(3) 1 calc PR A 1
O4A O -0.1995(14) 0.3071(6) 0.7069(7) 0.051(3) Uani 0.52(3) 1 d PDU A 2
C14A C -0.2586(19) 0.3586(8) 0.7069(12) 0.073(4) Uani 0.52(3) 1 d PDU A 2
H14D H -0.2792 0.3746 0.6634 0.109 Uiso 0.52(3) 1 calc PR A 2
H14E H -0.2115 0.3850 0.7371 0.109 Uiso 0.52(3) 1 calc PR A 2
H14F H -0.3253 0.3512 0.7203 0.109 Uiso 0.52(3) 1 calc PR A 2
C15 C 0.3796(5) 0.1729(3) 0.7234(4) 0.0397(15) Uani 1 1 d . . .
C16 C 0.3484(6) 0.2099(3) 0.6738(4) 0.054(2) Uani 1 1 d . . .
H16 H 0.2734 0.2120 0.6489 0.065 Uiso 1 1 calc R . .
C17 C 0.4270(7) 0.2447(4) 0.6596(5) 0.065(2) Uani 1 1 d . . .
H17 H 0.4066 0.2703 0.6246 0.078 Uiso 1 1 calc R . .
C18 C 0.5367(7) 0.2413(4) 0.6979(5) 0.063(2) Uani 1 1 d . . .
H18 H 0.5910 0.2648 0.6887 0.076 Uiso 1 1 calc R . .
C19 C 0.5663(6) 0.2044(3) 0.7485(4) 0.0508(19) Uani 1 1 d . . .
H19 H 0.6409 0.2027 0.7742 0.061 Uiso 1 1 calc R . .
C20 C 0.4886(5) 0.1698(3) 0.7624(4) 0.0416(15) Uani 1 1 d . . .
C21 C 0.6214(6) 0.1240(3) 0.8481(4) 0.0494(18) Uani 1 1 d . . .
H21A H 0.6638 0.1113 0.8190 0.074 Uiso 1 1 calc R . .
H21B H 0.6254 0.0959 0.8817 0.074 Uiso 1 1 calc R . .
H21C H 0.6521 0.1593 0.8683 0.074 Uiso 1 1 calc R . .
C22 C 0.2494(6) 0.0569(2) 0.8385(3) 0.0376(15) Uani 1 1 d . . .
C23 C 0.3437(6) 0.0305(3) 0.8280(4) 0.0495(19) Uani 1 1 d . . .
H23 H 0.3642 0.0359 0.7892 0.059 Uiso 1 1 calc R . .
C24 C 0.4052(7) -0.0041(4) 0.8777(5) 0.067(3) Uani 1 1 d . . .
H24 H 0.4713 -0.0212 0.8746 0.081 Uiso 1 1 calc R . .
C25 C 0.3679(7) -0.0127(3) 0.9305(4) 0.058(2) Uani 1 1 d . . .
H25 H 0.4084 -0.0381 0.9623 0.070 Uiso 1 1 calc R . .
C26 C 0.2796(7) 0.0114(3) 0.9416(4) 0.054(2) Uani 1 1 d . . .
H26 H 0.2591 0.0044 0.9800 0.065 Uiso 1 1 calc R . .
C27 C 0.2165(7) 0.0489(3) 0.8923(4) 0.0488(18) Uani 1 1 d . . .
C28 C 0.0914(10) 0.0679(4) 0.9535(5) 0.083(3) Uani 1 1 d . . .
H28A H 0.0666 0.0294 0.9553 0.124 Uiso 1 1 calc R . .
H28B H 0.0305 0.0936 0.9526 0.124 Uiso 1 1 calc R . .
H28C H 0.1531 0.0757 0.9916 0.124 Uiso 1 1 calc R . .
C29 C 0.0502(5) 0.1189(2) 0.6661(2) 0.0244(11) Uani 1 1 d . . .
C30 C -0.0460(5) 0.0928(3) 0.6700(3) 0.0329(13) Uani 1 1 d . . .
H30 H -0.0807 0.1042 0.7017 0.039 Uiso 1 1 calc R . .
C31 C -0.0908(6) 0.0502(3) 0.6280(3) 0.0441(17) Uani 1 1 d . . .
H31 H -0.1570 0.0325 0.6301 0.053 Uiso 1 1 calc R . .
C32 C -0.0382(7) 0.0332(3) 0.5821(3) 0.051(2) Uani 1 1 d . . .
H32 H -0.0691 0.0042 0.5527 0.061 Uiso 1 1 calc R . .
C33 C 0.0569(7) 0.0582(3) 0.5795(3) 0.0459(18) Uani 1 1 d . . .
H33 H 0.0931 0.0454 0.5490 0.055 Uiso 1 1 calc R . .
C34 C 0.1025(6) 0.1022(3) 0.6205(3) 0.0355(14) Uani 1 1 d . . .
H34 H 0.1677 0.1203 0.6173 0.043 Uiso 1 1 calc R . .
C35 C 0.2886(6) 0.3761(3) 0.7017(3) 0.0376(14) Uani 1 1 d . . .
H35 H 0.2733 0.3496 0.6676 0.045 Uiso 1 1 calc R . .
C36 C 0.3649(6) 0.4183(3) 0.7019(3) 0.0396(15) Uani 1 1 d . . .
H36 H 0.4015 0.4207 0.6690 0.048 Uiso 1 1 calc R . .
C37 C 0.3849(5) 0.4567(3) 0.7519(4) 0.0424(16) Uani 1 1 d . . .
H37 H 0.4368 0.4858 0.7542 0.051 Uiso 1 1 calc R . .
C38 C 0.3297(5) 0.4525(3) 0.7984(3) 0.0378(14) Uani 1 1 d . . .
H38 H 0.3420 0.4792 0.8322 0.045 Uiso 1 1 calc R . .
C39 C 0.2558(5) 0.4091(2) 0.7956(3) 0.0297(12) Uani 1 1 d . . .
C40 C 0.1949(5) 0.4011(2) 0.8445(3) 0.0300(12) Uani 1 1 d . . .
C41 C 0.1995(5) 0.4382(3) 0.8950(3) 0.0392(15) Uani 1 1 d . . .
H41 H 0.2443 0.4707 0.9000 0.047 Uiso 1 1 calc R . .
C42 C 0.1383(6) 0.4274(3) 0.9373(4) 0.0454(17) Uani 1 1 d . . .
H42 H 0.1399 0.4525 0.9716 0.054 Uiso 1 1 calc R . .
C43 C 0.0742(6) 0.3793(3) 0.9294(3) 0.0412(15) Uani 1 1 d . . .
H43 H 0.0307 0.3711 0.9578 0.049 Uiso 1 1 calc R . .
C44 C 0.0758(5) 0.3440(3) 0.8792(3) 0.0332(13) Uani 1 1 d . . .
H44 H 0.0333 0.3108 0.8741 0.040 Uiso 1 1 calc R . .
C45 C 0.4449(6) 0.3009(3) 0.8402(4) 0.0464(18) Uani 1 1 d . . .
H45 H 0.4405 0.2825 0.8006 0.056 Uiso 1 1 calc R . .
C46 C 0.5197(6) 0.3442(3) 0.8590(5) 0.060(2) Uani 1 1 d . . .
H46 H 0.5650 0.3558 0.8329 0.072 Uiso 1 1 calc R . .
C47 C 0.5260(6) 0.3700(3) 0.9176(5) 0.066(3) Uani 1 1 d . . .
H47 H 0.5764 0.3997 0.9325 0.079 Uiso 1 1 calc R . .
C48 C 0.4590(6) 0.3522(3) 0.9537(5) 0.063(3) Uani 1 1 d . . .
H48 H 0.4625 0.3699 0.9936 0.076 Uiso 1 1 calc R . .
C49 C 0.3858(5) 0.3084(3) 0.9323(4) 0.0430(17) Uani 1 1 d . . .
C50 C 0.3096(6) 0.2875(3) 0.9675(4) 0.0465(18) Uani 1 1 d . . .
C51 C 0.2993(7) 0.3121(3) 1.0240(4) 0.053(2) Uani 1 1 d . . .
H51 H 0.3428 0.3436 1.0420 0.064 Uiso 1 1 calc R . .
C52 C 0.2248(8) 0.2898(4) 1.0535(4) 0.064(2) Uani 1 1 d . . .
H52 H 0.2174 0.3059 1.0924 0.076 Uiso 1 1 calc R . .
C53 C 0.1615(7) 0.2447(4) 1.0269(4) 0.059(2) Uani 1 1 d . . .
H53 H 0.1094 0.2294 1.0465 0.071 Uiso 1 1 calc R . .
C54 C 0.1758(6) 0.2220(3) 0.9703(3) 0.0477(17) Uani 1 1 d . . .
H54 H 0.1334 0.1904 0.9517 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.11058(17) 0.87869(8) 0.96863(9) 0.0506(4) Uani 1 1 d . . .
O9 O 0.0489(6) 0.8312(3) 0.9767(3) 0.0786(19) Uani 1 1 d . . .
O10 O 0.1906(5) 0.8631(3) 0.9355(3) 0.0660(17) Uani 1 1 d . . .
O11 O 0.1684(6) 0.9007(4) 1.0295(3) 0.089(2) Uani 1 1 d . . .
O12 O 0.0395(5) 0.9205(3) 0.9328(4) 0.085(2) Uani 1 1 d . . .
Cl2 Cl 0.31102(15) 0.07368(8) 0.46061(14) 0.0702(7) Uani 1 1 d . . .
O13 O 0.3425(7) 0.1281(3) 0.4734(5) 0.110(3) Uani 1 1 d . . .
O14 O 0.2418(5) 0.0524(3) 0.4958(4) 0.094(3) Uani 1 1 d . . .
O15 O 0.4027(5) 0.0374(2) 0.4668(4) 0.082(2) Uani 1 1 d . . .
O16 O 0.2459(6) 0.0749(4) 0.3911(4) 0.108(3) Uani 1 1 d . . .
C55 C 0.8429(10) 0.0055(5) 0.8692(6) 0.101(4) Uani 1 1 d . . .
H55A H 0.8581 0.0429 0.8892 0.121 Uiso 1 1 calc R . .
H55B H 0.9017 -0.0200 0.8933 0.121 Uiso 1 1 calc R . .
Cl3 Cl 0.7180(3) -0.01780(12) 0.87698(17) 0.1028(10) Uani 1 1 d . . .
Cl4 Cl 0.8487(3) 0.00964(19) 0.7904(2) 0.1300(14) Uani 1 1 d . . .
C56 C 0.5193(13) 0.0560(9) 0.6297(11) 0.089(8) Uani 0.50 1 d PD B 1
H56A H 0.5143 0.0288 0.5944 0.107 Uiso 0.50 1 calc PR B 1
H56B H 0.4566 0.0824 0.6167 0.107 Uiso 0.50 1 calc PR B 1
Cl5 Cl 0.5217(4) 0.0210(3) 0.7046(2) 0.0888(17) Uani 0.50 1 d PD B 1
Cl6 Cl 0.6499(6) 0.0925(4) 0.6501(5) 0.089(3) Uani 0.50 1 d PD B 1
C56A C 0.555(3) 0.0362(12) 0.641(3) 0.089(8) Uani 0.25 1 d PD C 2
H56C H 0.5367 0.0126 0.6016 0.107 Uiso 0.25 1 calc PR C 2
H56D H 0.6053 0.0154 0.6770 0.107 Uiso 0.25 1 calc PR C 2
Cl5A Cl 0.4340(9) 0.0591(5) 0.6607(5) 0.0888(17) Uani 0.25 1 d PD C 2
Cl6A Cl 0.6153(13) 0.1014(9) 0.6268(13) 0.089(3) Uani 0.25 1 d PD C 2
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'
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
P1 Au1 N2 143.16(13) . . ?
P1 Au1 N3 143.20(14) . . ?
N2 Au1 N3 72.39(18) . . ?
P1 Au1 Au2 86.10(4) . . ?
N2 Au1 Au2 109.20(13) . . ?
N3 Au1 Au2 88.52(12) . . ?
P2 Au2 N5 147.53(16) . . ?
P2 Au2 N4 139.26(17) . . ?
N5 Au2 N4 73.0(2) . . ?
P2 Au2 Au1 89.09(4) . . ?
N5 Au2 Au1 101.98(14) . . ?
N4 Au2 Au1 81.99(13) . . ?
O1 P1 O3 98.7(2) . . ?
O1 P1 N1 97.9(2) . . ?
O3 P1 N1 105.1(2) . . ?
O1 P1 Au1 118.23(16) . . ?
O3 P1 Au1 114.70(16) . . ?
N1 P1 Au1 119.09(16) . . ?
O7 P2 O5 98.7(2) . . ?
O7 P2 N1 97.8(2) . . ?
O5 P2 N1 105.8(2) . . ?
O7 P2 Au2 120.31(17) . . ?
O5 P2 Au2 115.95(17) . . ?
N1 P2 Au2 115.45(17) . . ?
C1 O1 P1 124.3(4) . . ?
C6 O2 C7 117.0(5) . . ?
C8 O3 P1 118.6(3) . . ?
C15 O5 P2 122.3(4) . . ?
C20 O6 C21 116.8(5) . . ?
C22 O7 P2 121.3(4) . . ?
C27 O8 C28 117.4(7) . . ?
C29 N1 P1 118.4(3) . . ?
C29 N1 P2 117.5(4) . . ?
P1 N1 P2 123.9(3) . . ?
C35 N2 C39 119.6(5) . . ?
C35 N2 Au1 122.5(4) . . ?
C39 N2 Au1 117.6(4) . . ?
C44 N3 C40 118.7(5) . . ?
C44 N3 Au1 123.0(4) . . ?
C40 N3 Au1 118.3(4) . . ?
C45 N4 C49 119.6(6) . . ?
C45 N4 Au2 123.7(5) . . ?
C49 N4 Au2 116.6(5) . . ?
C54 N5 C50 120.1(7) . . ?
C54 N5 Au2 122.4(5) . . ?
C50 N5 Au2 117.4(5) . . ?
C6 C1 C2 122.3(6) . . ?
C6 C1 O1 115.6(5) . . ?
C2 C1 O1 122.1(5) . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.1(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
O2 C6 C1 115.9(5) . . ?
O2 C6 C5 125.9(6) . . ?
C1 C6 C5 118.2(6) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.4(7) . . ?
C13 C8 O3 118.7(6) . . ?
C9 C8 O3 120.0(6) . . ?
C10 C9 C8 119.0(8) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 122.1(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 118.6(8) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
O4 C13 C8 119.0(9) . . ?
O4 C13 O4A 18.3(10) . . ?
C8 C13 O4A 110.9(9) . . ?
O4 C13 C12 121.5(10) . . ?
C8 C13 C12 118.6(8) . . ?
O4A C13 C12 130.0(9) . . ?
C13 O4 C14 117.7(13) . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 O4A C14A 116.5(11) . . ?
O4A C14A H14D 109.5 . . ?
O4A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
O4A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C16 C15 C20 121.9(6) . . ?
C16 C15 O5 121.3(6) . . ?
C20 C15 O5 116.7(6) . . ?
C15 C16 C17 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 118.9(8) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.5(7) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O6 C20 C19 125.5(6) . . ?
O6 C20 C15 116.0(6) . . ?
C19 C20 C15 118.4(7) . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 O7 118.3(6) . . ?
C27 C22 C23 123.0(7) . . ?
O7 C22 C23 118.4(6) . . ?
C24 C23 C22 116.8(8) . . ?
C24 C23 H23 121.6 . . ?
C22 C23 H23 121.6 . . ?
C25 C24 C23 118.7(8) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C26 C25 C24 125.7(8) . . ?
C26 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
C25 C26 C27 117.0(8) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
O8 C27 C22 116.8(7) . . ?
O8 C27 C26 124.5(7) . . ?
C22 C27 C26 118.7(7) . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.6(5) . . ?
C34 C29 N1 119.8(5) . . ?
C30 C29 N1 119.6(5) . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 121.4(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 118.3(7) . . ?
C29 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
N2 C35 C36 122.8(6) . . ?
N2 C35 H35 118.6 . . ?
C36 C35 H35 118.6 . . ?
C37 C36 C35 117.3(6) . . ?
C37 C36 H36 121.4 . . ?
C35 C36 H36 121.4 . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 119.7(6) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
N2 C39 C38 120.6(6) . . ?
N2 C39 C40 116.5(5) . . ?
C38 C39 C40 122.9(5) . . ?
N3 C40 C41 121.2(6) . . ?
N3 C40 C39 115.0(5) . . ?
C41 C40 C39 123.8(6) . . ?
C42 C41 C40 119.3(6) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 119.5(6) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C44 C43 C42 117.9(7) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
N3 C44 C43 123.5(6) . . ?
N3 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
N4 C45 C46 123.3(8) . . ?
N4 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C45 C46 C47 117.4(8) . . ?
C45 C46 H46 121.3 . . ?
C47 C46 H46 121.3 . . ?
C48 C47 C46 119.5(7) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.4(8) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
N4 C49 C48 119.8(8) . . ?
N4 C49 C50 116.4(6) . . ?
C48 C49 C50 123.8(7) . . ?
N5 C50 C51 120.7(8) . . ?
N5 C50 C49 116.4(6) . . ?
C51 C50 C49 122.9(7) . . ?
C52 C51 C50 118.8(8) . . ?
C52 C51 H51 120.6 . . ?
C50 C51 H51 120.6 . . ?
C53 C52 C51 120.3(8) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 118.0(9) . . ?
C52 C53 H53 121.0 . . ?
C54 C53 H53 121.0 . . ?
N5 C54 C53 122.1(8) . . ?
N5 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
O11 Cl1 O9 110.2(4) . . ?
O11 Cl1 O12 109.0(5) . . ?
O9 Cl1 O12 110.4(5) . . ?
O11 Cl1 O10 107.7(4) . . ?
O9 Cl1 O10 109.8(4) . . ?
O12 Cl1 O10 109.8(4) . . ?
O13 Cl2 O14 115.3(5) . . ?
O13 Cl2 O15 112.3(4) . . ?
O14 Cl2 O15 109.8(4) . . ?
O13 Cl2 O16 103.3(6) . . ?
O14 Cl2 O16 107.3(5) . . ?
O15 Cl2 O16 108.2(5) . . ?
Cl4 C55 Cl3 114.0(8) . . ?
Cl4 C55 H55A 108.8 . . ?
Cl3 C55 H55A 108.8 . . ?
Cl4 C55 H55B 108.8 . . ?
Cl3 C55 H55B 108.8 . . ?
H55A C55 H55B 107.6 . . ?
Cl6 C56 Cl5 102.7(11) . . ?
Cl6 C56 H56A 111.2 . . ?
Cl5 C56 H56A 111.2 . . ?
Cl6 C56 H56B 111.2 . . ?
Cl5 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
Cl5A C56A Cl6A 101.8(15) . . ?
Cl5A C56A H56C 111.4 . . ?
Cl6A C56A H56C 111.4 . . ?
Cl5A C56A H56D 111.4 . . ?
Cl6A C56A H56D 111.4 . . ?
H56C C56A H56D 109.3 . . ?
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 2.1758(14) . ?
Au1 N2 2.248(5) . ?
Au1 N3 2.250(5) . ?
Au1 Au2 3.0579(3) . ?
Au2 P2 2.1677(15) . ?
Au2 N5 2.236(6) . ?
Au2 N4 2.254(5) . ?
P1 O1 1.594(4) . ?
P1 O3 1.614(4) . ?
P1 N1 1.683(5) . ?
P2 O7 1.589(4) . ?
P2 O5 1.602(4) . ?
P2 N1 1.684(5) . ?
O1 C1 1.404(7) . ?
O2 C6 1.358(7) . ?
O2 C7 1.436(8) . ?
O3 C8 1.414(7) . ?
O5 C15 1.418(7) . ?
O6 C20 1.364(8) . ?
O6 C21 1.438(8) . ?
O7 C22 1.417(7) . ?
O8 C27 1.319(9) . ?
O8 C28 1.450(10) . ?
N1 C29 1.467(7) . ?
N2 C35 1.331(8) . ?
N2 C39 1.349(7) . ?
N3 C44 1.329(8) . ?
N3 C40 1.352(8) . ?
N4 C45 1.325(10) . ?
N4 C49 1.352(9) . ?
N5 C54 1.330(10) . ?
N5 C50 1.346(9) . ?
C1 C6 1.380(9) . ?
C1 C2 1.390(8) . ?
C2 C3 1.396(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(9) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.383(10) . ?
C8 C9 1.385(10) . ?
C9 C10 1.380(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.423(12) . ?
C12 H12 0.9500 . ?
C13 O4 1.321(14) . ?
C13 O4A 1.414(14) . ?
O4 C14 1.451(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O4A C14A 1.442(15) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C16 1.359(10) . ?
C15 C20 1.399(9) . ?
C16 C17 1.394(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(10) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.352(10) . ?
C22 C23 1.422(10) . ?
C23 C24 1.405(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.336(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.447(11) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.389(8) . ?
C29 C30 1.389(8) . ?
C30 C31 1.376(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.356(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(9) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.396(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.480(9) . ?
C40 C41 1.394(8) . ?
C41 C42 1.375(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.385(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.367(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.470(12) . ?
C50 C51 1.392(11) . ?
C51 C52 1.382(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Cl1 O11 1.413(7) . ?
Cl1 O9 1.418(7) . ?
Cl1 O12 1.421(6) . ?
Cl1 O10 1.440(5) . ?
Cl2 O13 1.369(7) . ?
Cl2 O14 1.405(6) . ?
Cl2 O15 1.425(5) . ?
Cl2 O16 1.494(9) . ?
C55 Cl4 1.723(12) . ?
C55 Cl3 1.725(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 Cl6 1.809(16) . ?
C56 Cl5 1.810(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56A Cl5A 1.789(19) . ?
C56A Cl6A 1.80(2) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
