#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074746.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_4074746
loop_
_publ_author_name
'Mohr, Fabian'
'Cerrada, Elena'
'Laguna, Mariano'
_publ_section_title
;
 Organometallic Gold(I) and Gold(III) Complexes Containing
 1,3,5-Triaza-7-phosphaadamantane (TPA):  Examples of Water-Soluble
 Organometallic Gold Compounds
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              644
_journal_paper_doi               10.1021/om050852d
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C12.5 H22 Au Cl N3 O1.75 P'
_chemical_formula_weight         505.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.489(4)
_cell_length_b                   21.169(4)
_cell_length_c                   18.701(4)
_cell_measurement_reflns_used    23026
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.70
_cell_volume                     6764(3)
_computing_cell_refinement       XCALIBUR2
_computing_data_collection       XCALIBUR2
_computing_data_reduction        'CRYSALIS RED'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX, 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.577
_diffrn_measured_fraction_theta_max 0.577
_diffrn_measurement_device_type  '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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23026
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    8.956
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4416
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         6899
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0870P)²+46.4472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                5336
_reflns_number_total             6899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050852dsi20051205_010742.cif
_cod_data_source_block           elena3ps
_cod_depositor_comments
;
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6764(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C12.50 H22 Au Cl N3 O1.75 P'
_cod_database_code               4074746
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.79753(3) 0.21297(3) 0.51389(3) 0.02248(16) Uani 1 1 d . . .
Au2 Au 0.92112(4) 0.11810(3) 0.62294(3) 0.02348(16) Uani 1 1 d . . .
Au3 Au 0.77157(4) 0.22627(3) 0.33976(3) 0.02442(16) Uani 1 1 d . . .
Au4 Au 0.79959(3) 0.24248(3) 0.68953(3) 0.02303(16) Uani 1 1 d . . .
P1 P 0.8794(2) 0.29607(17) 0.5335(2) 0.0221(8) Uani 1 1 d . . .
P2 P 0.8401(2) 0.05920(18) 0.6613(2) 0.0233(8) Uani 1 1 d . . .
P3 P 0.8464(3) 0.13887(17) 0.3495(2) 0.0244(8) Uani 1 1 d . . .
P4 P 0.6753(3) 0.2755(2) 0.6198(2) 0.0303(9) Uani 1 1 d . . .
N1 N 0.9922(9) 0.3761(6) 0.6277(7) 0.029(3) Uani 1 1 d . . .
N2 N 0.8947(9) 0.4236(6) 0.5091(7) 0.030(3) Uani 1 1 d . . .
N3 N 0.9964(9) 0.3534(6) 0.5002(7) 0.026(3) Uani 1 1 d . . .
N4 N 0.7702(9) -0.0558(6) 0.6557(8) 0.035(3) Uani 1 1 d . . .
N5 N 0.7144(8) 0.0343(6) 0.7020(7) 0.028(3) Uani 1 1 d . . .
N6 N 0.8406(8) -0.0122(7) 0.7876(7) 0.031(3) Uani 1 1 d . . .
N7 N 0.8993(8) 0.0215(6) 0.4064(6) 0.025(3) Uani 1 1 d . . .
N8 N 0.9876(9) 0.0869(6) 0.3699(8) 0.035(3) Uani 1 1 d . . .
N9 N 0.8769(9) 0.0398(6) 0.2679(7) 0.033(3) Uani 1 1 d . . .
N10 N 0.5215(10) 0.2458(8) 0.5434(11) 0.055(5) Uani 1 1 d . . .
N11 N 0.5490(10) 0.3443(11) 0.6182(10) 0.064(6) Uani 1 1 d . . .
N12 N 0.5687(11) 0.3406(9) 0.4917(10) 0.051(4) Uani 1 1 d . . .
O1 O 0.5845(8) 0.0285(6) 0.4771(7) 0.038(3) Uani 1 1 d . . .
H1 H 0.6121 -0.0031 0.4889 0.057 Uiso 1 1 calc R . .
O2 O 1.1509(7) 0.2419(5) 0.5620(6) 0.032(2) Uani 1 1 d . . .
H2 H 1.1462 0.2680 0.5924 0.048 Uiso 1 1 calc R . .
O3 O 0.5757(7) 0.4199(5) 0.2105(6) 0.033(2) Uani 1 1 d . . .
H3 H 0.6028 0.4518 0.2188 0.050 Uiso 1 1 calc R . .
O4 O 1.0843(8) 0.2026(6) 0.9191(6) 0.040(3) Uani 1 1 d . . .
H4 H 1.1013 0.2388 0.9269 0.060 Uiso 1 1 calc R . .
C1 C 0.9454(12) 0.3204(7) 0.6304(7) 0.031(4) Uani 1 1 d . . .
H1A H 0.9149 0.3302 0.6612 0.038 Uiso 1 1 calc R . .
H1B H 0.9802 0.2857 0.6553 0.038 Uiso 1 1 calc R . .
C2 C 0.8338(11) 0.3766(7) 0.4966(9) 0.032(4) Uani 1 1 d . . .
H2A H 0.8017 0.3739 0.4418 0.038 Uiso 1 1 calc R . .
H2B H 0.8005 0.3891 0.5235 0.038 Uiso 1 1 calc R . .
C3 C 0.9493(9) 0.2950(6) 0.4846(8) 0.023(3) Uani 1 1 d . . .
H3A H 0.9838 0.2589 0.5024 0.027 Uiso 1 1 calc R . .
H3B H 0.9208 0.2906 0.4292 0.027 Uiso 1 1 calc R . .
C4 C 0.9456(10) 0.4299(7) 0.5932(8) 0.030(3) Uani 1 1 d . . .
H4A H 0.9802 0.4658 0.5994 0.035 Uiso 1 1 calc R . .
H4B H 0.9125 0.4392 0.6215 0.035 Uiso 1 1 calc R . .
C5 C 0.9474(12) 0.4082(7) 0.4701(8) 0.033(4) Uani 1 1 d . . .
H5A H 0.9163 0.4012 0.4157 0.040 Uiso 1 1 calc R . .
H5B H 0.9809 0.4444 0.4738 0.040 Uiso 1 1 calc R . .
C6 C 1.0405(10) 0.3636(7) 0.5844(8) 0.027(3) Uani 1 1 d . . .
H6A H 1.0719 0.3264 0.6059 0.032 Uiso 1 1 calc R . .
H6B H 1.0760 0.3989 0.5912 0.032 Uiso 1 1 calc R . .
C7 C 0.7179(10) 0.1442(7) 0.4822(8) 0.026(3) Uani 1 1 d . . .
C8 C 0.6653(10) 0.1072(9) 0.4554(8) 0.033(4) Uani 1 1 d . . .
C9 C 0.5988(11) 0.0617(9) 0.4185(8) 0.035(4) Uani 1 1 d . . .
C10 C 0.5213(12) 0.1019(10) 0.3667(11) 0.048(5) Uani 1 1 d . . .
H10A H 0.4767 0.0738 0.3456 0.058 Uiso 1 1 calc R . .
H10B H 0.5096 0.1330 0.3988 0.058 Uiso 1 1 calc R . .
C11 C 0.6219(14) 0.0161(10) 0.3692(13) 0.061(7) Uani 1 1 d . . .
H11A H 0.6574 -0.0147 0.4018 0.091 Uiso 1 1 calc R . .
H11B H 0.6470 0.0387 0.3405 0.091 Uiso 1 1 calc R . .
H11C H 0.5760 -0.0047 0.3339 0.091 Uiso 1 1 calc R . .
C12 C 0.537(3) 0.1366(19) 0.2972(18) 0.123(14) Uani 1 1 d U . .
H12A H 0.5225 0.1802 0.2953 0.147 Uiso 1 1 calc R . .
H12B H 0.5068 0.1166 0.2490 0.147 Uiso 1 1 calc R . .
H12C H 0.5918 0.1336 0.3061 0.147 Uiso 1 1 calc R . .
C13 C 0.8076(10) -0.0180(7) 0.6143(9) 0.030(3) Uani 1 1 d . . .
H13A H 0.7710 -0.0115 0.5615 0.036 Uiso 1 1 calc R . .
H13B H 0.8524 -0.0408 0.6124 0.036 Uiso 1 1 calc R . .
C14 C 0.8889(11) 0.0315(8) 0.7621(8) 0.035(4) Uani 1 1 d . . .
H14A H 0.9371 0.0102 0.7672 0.042 Uiso 1 1 calc R . .
H14B H 0.9027 0.0678 0.7962 0.042 Uiso 1 1 calc R . .
C15 C 0.7471(11) 0.0840(7) 0.6680(9) 0.030(4) Uani 1 1 d . . .
H15A H 0.7561 0.1218 0.6995 0.036 Uiso 1 1 calc R . .
H15B H 0.7096 0.0943 0.6167 0.036 Uiso 1 1 calc R . .
C16 C 0.6965(11) -0.0243(7) 0.6542(11) 0.036(4) Uani 1 1 d . . .
H16A H 0.6636 -0.0137 0.6012 0.044 Uiso 1 1 calc R . .
H16B H 0.6678 -0.0534 0.6736 0.044 Uiso 1 1 calc R . .
C17 C 0.7698(10) 0.0177(9) 0.7819(8) 0.031(4) Uani 1 1 d . . .
H17A H 0.7829 0.0561 0.8125 0.038 Uiso 1 1 calc R . .
H17B H 0.7428 -0.0100 0.8050 0.038 Uiso 1 1 calc R . .
C18 C 0.8216(10) -0.0694(8) 0.7379(10) 0.037(4) Uani 1 1 d . . .
H18A H 0.7958 -0.0999 0.7588 0.044 Uiso 1 1 calc R . .
H18B H 0.8699 -0.0884 0.7393 0.044 Uiso 1 1 calc R . .
C19 C 1.0118(11) 0.1533(7) 0.6004(8) 0.030(4) Uani 1 1 d . . .
C20 C 1.0734(9) 0.1661(6) 0.5973(8) 0.021(3) Uani 1 1 d . . .
C21 C 1.1514(10) 0.1799(7) 0.5921(8) 0.026(3) Uani 1 1 d . . .
C22 C 1.1683(11) 0.1302(8) 0.5378(10) 0.036(4) Uani 1 1 d . . .
H22A H 1.1294 0.1340 0.4863 0.044 Uiso 1 1 calc R . .
H22B H 1.1666 0.0884 0.5570 0.044 Uiso 1 1 calc R . .
H22C H 1.2191 0.1379 0.5371 0.044 Uiso 1 1 calc R . .
C23 C 1.2138(12) 0.1814(12) 0.6753(10) 0.051(5) Uani 1 1 d . . .
H23A H 1.2073 0.2196 0.7008 0.061 Uiso 1 1 calc R . .
H23B H 1.2058 0.1456 0.7039 0.061 Uiso 1 1 calc R . .
C24 C 1.295(2) 0.179(2) 0.677(2) 0.117(13) Uani 1 1 d U . .
H24A H 1.2933 0.1704 0.6262 0.176 Uiso 1 1 calc R . .
H24B H 1.3240 0.1467 0.7121 0.176 Uiso 1 1 calc R . .
H24C H 1.3200 0.2193 0.6943 0.176 Uiso 1 1 calc R . .
C25 C 0.8519(10) 0.0731(7) 0.4158(8) 0.025(3) Uani 1 1 d . . .
H25A H 0.8742 0.0882 0.4688 0.031 Uiso 1 1 calc R . .
H25B H 0.7995 0.0578 0.4059 0.031 Uiso 1 1 calc R . .
C26 C 0.9510(10) 0.1477(7) 0.3739(9) 0.030(3) Uani 1 1 d . . .
H26A H 0.9596 0.1773 0.3384 0.036 Uiso 1 1 calc R . .
H26B H 0.9754 0.1648 0.4258 0.036 Uiso 1 1 calc R . .
C27 C 0.8243(11) 0.0934(8) 0.2590(9) 0.034(4) Uani 1 1 d . . .
H27A H 0.7709 0.0780 0.2414 0.041 Uiso 1 1 calc R . .
H27B H 0.8280 0.1214 0.2194 0.041 Uiso 1 1 calc R . .
C28 C 0.9817(11) 0.0417(7) 0.4256(8) 0.032(4) Uani 1 1 d . . .
H28A H 1.0020 0.0604 0.4768 0.039 Uiso 1 1 calc R . .
H28B H 1.0134 0.0049 0.4265 0.039 Uiso 1 1 calc R . .
C29 C 0.9564(12) 0.0604(8) 0.2954(9) 0.034(4) Uani 1 1 d . . .
H29A H 0.9886 0.0245 0.2944 0.041 Uiso 1 1 calc R . .
H29B H 0.9611 0.0914 0.2592 0.041 Uiso 1 1 calc R . .
C30 C 0.8698(11) -0.0045(7) 0.3266(8) 0.032(4) Uani 1 1 d . . .
H30A H 0.8152 -0.0160 0.3118 0.039 Uiso 1 1 calc R . .
H30B H 0.8987 -0.0428 0.3265 0.039 Uiso 1 1 calc R . .
C31 C 0.6977(11) 0.3009(8) 0.3190(10) 0.033(4) Uani 1 1 d . . .
C32 C 0.6493(11) 0.3397(8) 0.3022(9) 0.034(4) Uani 1 1 d . . .
C33 C 0.5867(12) 0.3892(8) 0.2842(9) 0.037(4) Uani 1 1 d . . .
C34 C 0.6061(12) 0.4376(8) 0.3493(11) 0.040(4) Uani 1 1 d . . .
H34A H 0.6568 0.4557 0.3576 0.048 Uiso 1 1 calc R . .
H34B H 0.6111 0.4153 0.3963 0.048 Uiso 1 1 calc R . .
C35 C 0.5067(14) 0.3601(10) 0.2737(13) 0.055(6) Uani 1 1 d . . .
H35A H 0.4674 0.3925 0.2586 0.066 Uiso 1 1 calc R . .
H35B H 0.5097 0.3417 0.3217 0.066 Uiso 1 1 calc R . .
H35C H 0.4933 0.3281 0.2344 0.066 Uiso 1 1 calc R . .
C36 C 0.547(2) 0.4928(14) 0.338(2) 0.101(11) Uani 1 1 d . . .
H36A H 0.5145 0.4842 0.3662 0.151 Uiso 1 1 calc R . .
H36B H 0.5146 0.4967 0.2836 0.151 Uiso 1 1 calc R . .
H36C H 0.5750 0.5315 0.3557 0.151 Uiso 1 1 calc R . .
C37 C 0.5980(11) 0.2170(8) 0.5835(10) 0.039(4) Uani 1 1 d . . .
H37A H 0.6095 0.1889 0.5483 0.046 Uiso 1 1 calc R . .
H37B H 0.5968 0.1920 0.6265 0.046 Uiso 1 1 calc R . .
C38 C 0.6296(11) 0.3272(11) 0.6683(10) 0.051(5) Uani 1 1 d . . .
H38A H 0.6291 0.3062 0.7142 0.061 Uiso 1 1 calc R . .
H38B H 0.6605 0.3654 0.6847 0.061 Uiso 1 1 calc R . .
C39 C 0.6519(12) 0.3198(9) 0.5272(11) 0.044(4) Uani 1 1 d . . .
H39A H 0.6855 0.3567 0.5370 0.053 Uiso 1 1 calc R . .
H39B H 0.6634 0.2931 0.4907 0.053 Uiso 1 1 calc R . .
C40 C 0.5001(11) 0.2858(11) 0.5923(12) 0.052(5) Uani 1 1 d . . .
H40A H 0.5034 0.2620 0.6378 0.063 Uiso 1 1 calc R . .
H40B H 0.4459 0.2982 0.5655 0.063 Uiso 1 1 calc R . .
C41 C 0.5465(13) 0.3793(10) 0.5421(13) 0.063(6) Uani 1 1 d . . .
H41A H 0.4938 0.3948 0.5140 0.076 Uiso 1 1 calc R . .
H41B H 0.5811 0.4156 0.5570 0.076 Uiso 1 1 calc R . .
C42 C 0.5188(13) 0.2846(12) 0.4733(12) 0.060(6) Uani 1 1 d . . .
H42A H 0.5341 0.2575 0.4396 0.072 Uiso 1 1 calc R . .
H42B H 0.4652 0.2977 0.4447 0.072 Uiso 1 1 calc R . .
C43 C 0.9106(8) 0.2136(7) 0.7545(7) 0.017(3) Uani 1 1 d . . .
C44 C 0.9773(11) 0.2028(8) 0.7935(8) 0.032(4) Uani 1 1 d . . .
C45 C 1.0632(12) 0.1869(12) 0.8385(9) 0.048(5) Uani 1 1 d . . .
C46 C 1.0725(10) 0.1069(9) 0.8317(9) 0.038(4) Uani 1 1 d . . .
H46A H 1.0378 0.0928 0.7815 0.046 Uiso 1 1 calc R . .
H46B H 1.0593 0.0862 0.8707 0.046 Uiso 1 1 calc R . .
H46C H 1.1255 0.0970 0.8390 0.046 Uiso 1 1 calc R . .
C47 C 1.1122(12) 0.2152(12) 0.8101(13) 0.063(7) Uani 1 1 d . . .
H47A H 1.0951 0.2056 0.7553 0.076 Uiso 1 1 calc R . .
H47B H 1.1644 0.1979 0.8358 0.076 Uiso 1 1 calc R . .
C48 C 1.1153(13) 0.2821(9) 0.8200(11) 0.046(5) Uani 1 1 d . . .
H48A H 1.1040 0.3022 0.7709 0.069 Uiso 1 1 calc R . .
H48B H 1.1667 0.2941 0.8551 0.069 Uiso 1 1 calc R . .
H48C H 1.0774 0.2949 0.8407 0.069 Uiso 1 1 calc R . .
C100 C 0.2396(17) 0.3730(11) 0.5590(12) 0.063(7) Uani 1 1 d . . .
H10C H 0.2049 0.3438 0.5703 0.076 Uiso 1 1 calc R . .
H10D H 0.2471 0.3572 0.5136 0.076 Uiso 1 1 calc R . .
Cl1 Cl 0.1936(3) 0.4445(2) 0.5361(3) 0.0484(11) Uani 1 1 d . . .
Cl2 Cl 0.3285(5) 0.3717(4) 0.6354(5) 0.105(3) Uani 1 1 d . . .
C101 C 0.3438(13) 0.1854(7) 0.4283(8) 0.080(9) Uani 1 1 d DU . .
H10A H 0.3957 0.1754 0.4657 0.096 Uiso 1 1 calc R A 1
H10B H 0.3061 0.1538 0.4290 0.096 Uiso 1 1 calc R A 1
Cl3 Cl 0.3412(4) 0.2017(3) 0.3362(4) 0.086(2) Uani 1 1 d D B 1
Cl4A Cl 0.3143(12) 0.2634(6) 0.4349(10) 0.076(4) Uiso 0.40 1 d PD B 1
Cl4B Cl 0.3053(6) 0.2356(4) 0.4793(5) 0.054(2) Uiso 0.60 1 d PD B 2
O1W O 0.4956(8) 0.0845(6) 0.5499(7) 0.043(3) Uani 1 1 d . . .
O2W O 0.3456(8) 0.4671(7) 0.3035(7) 0.049(3) Uani 1 1 d . . .
O3W O 0.3306(13) 0.4586(10) 0.4461(11) 0.032(4) Uiso 0.55 1 d P . .
O3W' O 0.261(3) 0.501(2) 0.387(2) 0.080(11) Uiso 0.45 1 d P . .
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'
Au Au -2.0133 8.8022 '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'
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
C7 Au1 P1 172.2(4) . .
C7 Au1 Au3 87.3(4) . .
P1 Au1 Au3 85.70(9) . .
C7 Au1 Au2 89.9(5) . .
P1 Au1 Au2 96.69(10) . .
Au3 Au1 Au2 121.31(3) . .
C7 Au1 Au4 99.2(4) . .
P1 Au1 Au4 86.54(9) . .
Au3 Au1 Au4 162.31(2) . .
Au2 Au1 Au4 75.40(3) . .
C19 Au2 P2 166.1(4) . .
C19 Au2 Au1 94.8(4) . .
P2 Au2 Au1 98.77(11) . .
C31 Au3 P3 173.7(5) . .
C31 Au3 Au4 89.7(5) . 4_565
P3 Au3 Au4 86.53(9) . 4_565
C31 Au3 Au1 95.4(5) . .
P3 Au3 Au1 89.80(9) . .
Au4 Au3 Au1 161.55(3) 4_565 .
C43 Au4 P4 178.5(3) . .
C43 Au4 Au3 90.2(3) . 4_566
P4 Au4 Au3 88.37(11) . 4_566
C43 Au4 Au1 99.3(3) . .
P4 Au4 Au1 82.21(11) . .
Au3 Au4 Au1 170.42(3) 4_566 .
C1 P1 C3 99.6(7) . .
C1 P1 C2 98.2(7) . .
C3 P1 C2 97.3(7) . .
C1 P1 Au1 122.1(5) . .
C3 P1 Au1 117.6(5) . .
C2 P1 Au1 117.4(6) . .
C14 P2 C15 97.3(8) . .
C14 P2 C13 98.5(7) . .
C15 P2 C13 98.2(7) . .
C14 P2 Au2 111.9(6) . .
C15 P2 Au2 127.6(5) . .
C13 P2 Au2 118.1(5) . .
C26 P3 C25 97.4(7) . .
C26 P3 C27 97.1(8) . .
C25 P3 C27 99.1(7) . .
C26 P3 Au3 119.5(5) . .
C25 P3 Au3 122.9(5) . .
C27 P3 Au3 115.7(6) . .
C37 P4 C38 98.5(10) . .
C37 P4 C39 97.2(9) . .
C38 P4 C39 100.0(9) . .
C37 P4 Au4 118.9(6) . .
C38 P4 Au4 117.3(6) . .
C39 P4 Au4 120.6(7) . .
C4 N1 C6 106.9(12) . .
C4 N1 C1 113.1(14) . .
C6 N1 C1 111.8(12) . .
C5 N2 C2 112.9(12) . .
C5 N2 C4 105.8(14) . .
C2 N2 C4 111.6(12) . .
C5 N3 C6 107.7(11) . .
C5 N3 C3 111.1(14) . .
C6 N3 C3 112.0(11) . .
C13 N4 C18 114.0(14) . .
C13 N4 C16 110.8(12) . .
C18 N4 C16 108.7(13) . .
C15 N5 C17 111.2(13) . .
C15 N5 C16 111.6(11) . .
C17 N5 C16 108.3(13) . .
C17 N6 C18 109.0(14) . .
C17 N6 C14 110.4(14) . .
C18 N6 C14 109.5(11) . .
C25 N7 C28 111.4(12) . .
C25 N7 C30 113.2(12) . .
C28 N7 C30 107.3(11) . .
C29 N8 C28 109.4(13) . .
C29 N8 C26 112.2(13) . .
C28 N8 C26 112.3(12) . .
C29 N9 C27 110.6(13) . .
C29 N9 C30 107.1(12) . .
C27 N9 C30 109.4(13) . .
C40 N10 C37 112.0(16) . .
C40 N10 C42 108.0(17) . .
C37 N10 C42 111.8(17) . .
C38 N11 C40 109.9(18) . .
C38 N11 C41 111.2(18) . .
C40 N11 C41 106.8(16) . .
C41 N12 C42 107.9(19) . .
C41 N12 C39 112.7(16) . .
C42 N12 C39 108.5(17) . .
C9 O1 H1 109.5 . .
C21 O2 H2 109.5 . .
C33 O3 H3 109.5 . .
C45 O4 H4 109.5 . .
N1 C1 P1 111.5(9) . .
N1 C1 H1A 109.3 . .
P1 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
P1 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N2 C2 P1 110.2(12) . .
N2 C2 H2A 109.6 . .
P1 C2 H2A 109.6 . .
N2 C2 H2B 109.6 . .
P1 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N3 C3 P1 111.3(10) . .
N3 C3 H3A 109.4 . .
P1 C3 H3A 109.4 . .
N3 C3 H3B 109.4 . .
P1 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N1 C4 N2 115.7(12) . .
N1 C4 H4A 108.4 . .
N2 C4 H4A 108.4 . .
N1 C4 H4B 108.4 . .
N2 C4 H4B 108.4 . .
H4A C4 H4B 107.4 . .
N3 C5 N2 115.1(12) . .
N3 C5 H5A 108.5 . .
N2 C5 H5A 108.5 . .
N3 C5 H5B 108.5 . .
N2 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
N1 C6 N3 114.6(14) . .
N1 C6 H6A 108.6 . .
N3 C6 H6A 108.6 . .
N1 C6 H6B 108.6 . .
N3 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
C8 C7 Au1 172.1(15) . .
C7 C8 C9 177.7(16) . .
O1 C9 C11 109.7(16) . .
O1 C9 C8 109.0(12) . .
C11 C9 C8 108.5(15) . .
O1 C9 C10 109.8(14) . .
C11 C9 C10 111.2(16) . .
C8 C9 C10 108.5(16) . .
C12 C10 C9 109(2) . .
C12 C10 H10A 109.9 . .
C9 C10 H10A 109.9 . .
C12 C10 H10B 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N4 C13 P2 111.5(10) . .
N4 C13 H13A 109.3 . .
P2 C13 H13A 109.3 . .
N4 C13 H13B 109.3 . .
P2 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
N6 C14 P2 114.0(11) . .
N6 C14 H14A 108.8 . .
P2 C14 H14A 108.8 . .
N6 C14 H14B 108.8 . .
P2 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
N5 C15 P2 111.9(11) . .
N5 C15 H15A 109.2 . .
P2 C15 H15A 109.2 . .
N5 C15 H15B 109.2 . .
P2 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N5 C16 N4 111.5(13) . .
N5 C16 H16A 109.3 . .
N4 C16 H16A 109.3 . .
N5 C16 H16B 109.3 . .
N4 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
N6 C17 N5 116.0(11) . .
N6 C17 H17A 108.3 . .
N5 C17 H17A 108.3 . .
N6 C17 H17B 108.3 . .
N5 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
N6 C18 N4 113.1(13) . .
N6 C18 H18A 109.0 . .
N4 C18 H18A 109.0 . .
N6 C18 H18B 109.0 . .
N4 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 Au2 167.7(14) . .
C19 C20 C21 177.8(15) . .
O2 C21 C20 109.9(13) . .
O2 C21 C23 105.6(14) . .
C20 C21 C23 107.7(12) . .
O2 C21 C22 109.5(12) . .
C20 C21 C22 110.0(13) . .
C23 C21 C22 114.1(15) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C21 112.4(18) . .
C24 C23 H23A 109.1 . .
C21 C23 H23A 109.1 . .
C24 C23 H23B 109.1 . .
C21 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N7 C25 P3 111.5(9) . .
N7 C25 H25A 109.3 . .
P3 C25 H25A 109.3 . .
N7 C25 H25B 109.3 . .
P3 C25 H25B 109.3 . .
H25A C25 H25B 108.0 . .
N8 C26 P3 111.3(11) . .
N8 C26 H26A 109.4 . .
P3 C26 H26A 109.4 . .
N8 C26 H26B 109.4 . .
P3 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
N9 C27 P3 113.2(12) . .
N9 C27 H27A 108.9 . .
P3 C27 H27A 108.9 . .
N9 C27 H27B 108.9 . .
P3 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
N8 C28 N7 111.5(13) . .
N8 C28 H28A 109.3 . .
N7 C28 H28A 109.3 . .
N8 C28 H28B 109.3 . .
N7 C28 H28B 109.3 . .
H28A C28 H28B 108.0 . .
N8 C29 N9 117.1(13) . .
N8 C29 H29A 108.0 . .
N9 C29 H29A 108.0 . .
N8 C29 H29B 108.0 . .
N9 C29 H29B 108.0 . .
H29A C29 H29B 107.3 . .
N7 C30 N9 113.9(13) . .
N7 C30 H30A 108.8 . .
N9 C30 H30A 108.8 . .
N7 C30 H30B 108.8 . .
N9 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C32 C31 Au3 173.0(17) . .
C31 C32 C33 177.3(17) . .
O3 C33 C32 109.8(14) . .
O3 C33 C34 111.1(13) . .
C32 C33 C34 111.3(15) . .
O3 C33 C35 106.0(15) . .
C32 C33 C35 111.7(15) . .
C34 C33 C35 106.8(16) . .
C33 C34 C36 117(2) . .
C33 C34 H34A 108.1 . .
C36 C34 H34A 108.1 . .
C33 C34 H34B 108.1 . .
C36 C34 H34B 108.1 . .
H34A C34 H34B 107.3 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N10 C37 P4 112.2(12) . .
N10 C37 H37A 109.2 . .
P4 C37 H37A 109.2 . .
N10 C37 H37B 109.2 . .
P4 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
N11 C38 P4 112.3(12) . .
N11 C38 H38A 109.1 . .
P4 C38 H38A 109.1 . .
N11 C38 H38B 109.1 . .
P4 C38 H38B 109.1 . .
H38A C38 H38B 107.9 . .
N12 C39 P4 113.2(14) . .
N12 C39 H39A 108.9 . .
P4 C39 H39A 108.9 . .
N12 C39 H39B 108.9 . .
P4 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
N10 C40 N11 114.9(17) . .
N10 C40 H40A 108.5 . .
N11 C40 H40A 108.5 . .
N10 C40 H40B 108.5 . .
N11 C40 H40B 108.5 . .
H40A C40 H40B 107.5 . .
N12 C41 N11 114.0(17) . .
N12 C41 H41A 108.7 . .
N11 C41 H41A 108.7 . .
N12 C41 H41B 108.7 . .
N11 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
N12 C42 N10 115.1(17) . .
N12 C42 H42A 108.5 . .
N10 C42 H42A 108.5 . .
N12 C42 H42B 108.5 . .
N10 C42 H42B 108.5 . .
H42A C42 H42B 107.5 . .
C44 C43 Au4 173.7(14) . .
C43 C44 C45 176.0(14) . .
C47 C45 O4 110.7(19) . .
C47 C45 C44 113.4(18) . .
O4 C45 C44 109.6(12) . .
C47 C45 C46 107.9(16) . .
O4 C45 C46 108.1(15) . .
C44 C45 C46 106.9(16) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 C48 113(2) . .
C45 C47 H47A 109.0 . .
C48 C47 H47A 109.0 . .
C45 C47 H47B 109.0 . .
C48 C47 H47B 109.0 . .
H47A C47 H47B 107.8 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
Cl2 C100 Cl1 116.7(13) . .
Cl2 C100 H10C 108.1 . .
Cl1 C100 H10C 108.1 . .
Cl2 C100 H10D 108.1 . .
Cl1 C100 H10D 108.1 . .
H10C C100 H10D 107.3 . .
Cl3 C101 Cl4B 123.8(9) . .
Cl3 C101 Cl4A 89.5(9) . .
Cl4B C101 Cl4A 35.9(6) . .
Cl3 C101 H10A 113.7 . .
Cl4B C101 H10A 103.6 . .
Cl4A C101 H10A 113.7 . .
Cl3 C101 H10B 113.7 . .
Cl4B C101 H10B 88.1 . .
Cl4A C101 H10B 113.7 . .
H10A C101 H10B 111.0 . .
C101 Cl3 Cl4A 45.5(4) . .
C101 Cl4A Cl3 45.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C7 1.992(15) .
Au1 P1 2.258(4) .
Au1 Au3 3.1178(10) .
Au1 Au2 3.1388(11) .
Au1 Au4 3.3294(9) .
Au2 C19 2.020(18) .
Au2 P2 2.266(4) .
Au3 C31 2.027(16) .
Au3 P3 2.276(4) .
Au3 Au4 3.1164(9) 4_565
Au4 C43 2.039(13) .
Au4 P4 2.277(5) .
Au4 Au3 3.1164(9) 4_566
P1 C1 1.830(15) .
P1 C3 1.846(15) .
P1 C2 1.911(15) .
P2 C14 1.847(16) .
P2 C15 1.846(18) .
P2 C13 1.845(15) .
P3 C26 1.819(18) .
P3 C25 1.841(14) .
P3 C27 1.853(16) .
P4 C37 1.814(17) .
P4 C38 1.822(18) .
P4 C39 1.870(19) .
N1 C4 1.43(2) .
N1 C6 1.44(2) .
N1 C1 1.476(19) .
N2 C5 1.46(2) .
N2 C2 1.45(2) .
N2 C4 1.50(2) .
N3 C5 1.45(2) .
N3 C6 1.486(19) .
N3 C3 1.475(18) .
N4 C13 1.46(2) .
N4 C18 1.49(2) .
N4 C16 1.51(2) .
N5 C15 1.475(19) .
N5 C17 1.496(19) .
N5 C16 1.49(2) .
N6 C17 1.42(2) .
N6 C18 1.48(2) .
N6 C14 1.49(2) .
N7 C25 1.453(19) .
N7 C28 1.49(2) .
N7 C30 1.484(18) .
N8 C29 1.41(2) .
N8 C28 1.450(19) .
N8 C26 1.47(2) .
N9 C29 1.43(2) .
N9 C27 1.46(2) .
N9 C30 1.49(2) .
N10 C40 1.41(3) .
N10 C37 1.46(3) .
N10 C42 1.53(3) .
N11 C38 1.47(2) .
N11 C40 1.50(3) .
N11 C41 1.59(3) .
N12 C41 1.42(3) .
N12 C42 1.46(3) .
N12 C39 1.49(2) .
O1 C9 1.410(18) .
O1 H1 0.8200 .
O2 C21 1.426(19) .
O2 H2 0.8200 .
O3 C33 1.465(18) .
O3 H3 0.8200 .
O4 C45 1.444(19) .
O4 H4 0.8200 .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.20(2) .
C8 C9 1.51(2) .
C9 C11 1.51(3) .
C9 C10 1.63(3) .
C10 C12 1.61(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.20(2) .
C20 C21 1.51(2) .
C21 C23 1.54(2) .
C21 C22 1.57(2) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.49(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.17(2) .
C32 C33 1.50(3) .
C33 C34 1.53(2) .
C33 C35 1.54(3) .
C34 C36 1.56(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.19(2) .
C44 C45 1.52(3) .
C45 C47 1.35(3) .
C45 C46 1.71(3) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.43(3) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C100 Cl2 1.72(3) .
C100 Cl1 1.71(3) .
C100 H10C 0.9700 .
C100 H10D 0.9700 .
C101 Cl3 1.740(8) .
C101 Cl4B 1.750(7) .
C101 Cl4A 1.758(7) .
C101 H10A 0.9700 .
C101 H10B 0.9700 .
Cl3 Cl4A 2.463(17) .
O3W O3W' 1.61(5) .
