#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:51:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179993 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028741.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_7028741
loop_
_publ_author_name
'Sarcher, Christian'
'Farsadpour, Saeid'
'Taghizadeh Ghoochany, Leila'
'Sun, Yu'
'Thiel, Werner R.'
'Roesky, Peter W.'
_publ_section_title
;
 Gold(i) complexes with heteroaryl phosphine ligands.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2397
_journal_page_last               2405
_journal_paper_doi               10.1039/c3dt52893f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C42 H34 Au N4 P2, 3(C H Cl3), Cl O4'
_chemical_formula_sum            'C45 H37 Au Cl10 N4 O4 P2'
_chemical_formula_weight         1311.19
_chemical_name_systematic
;
  ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                91.400(2)
_cell_angle_beta                 99.377(2)
_cell_angle_gamma                103.517(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9679(3)
_cell_length_b                   13.2655(3)
_cell_length_c                   18.0039(5)
_cell_measurement_reflns_used    56756
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.30
_cell_volume                     2507.54(12)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 3.2g'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59074
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.129
_diffrn_reflns_theta_min         2.298
_exptl_absorpt_coefficient_mu    3.577
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.759
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9883
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w=1/[σ²(Fo²)+(0.0808P)²+5.1675P]
  where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8535
_reflns_number_total             9883
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52893f.txt
_cod_data_source_block           5
_cod_database_code               7028741
#BEGIN Tags that were not found in dictionaries:
_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_min   0.309
_shelx_estimated_absorpt_t_max   0.876
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.53314(2) 0.75154(2) 0.75066(2) 0.02595(9) Uani 1 1 d . . . . .
Cl1A Cl 0.12346(19) 0.31605(17) 0.52118(13) 0.0284(5) Uani 0.6 1 d D . P A 1
Cl1B Cl 1.0792(4) 1.0053(3) 0.9264(3) 0.0418(9) Uani 0.4 1 d D . P B 2
Cl2 Cl 0.1709(2) 0.79262(18) 0.71456(13) 0.0633(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0245(3) 0.6525(3) 0.77398(19) 0.1044(11) Uani 1 1 d . . . . .
Cl4 Cl 0.1517(2) 0.57220(19) 0.70026(15) 0.0700(6) Uani 1 1 d . . . . .
Cl5A Cl 0.0854(3) 0.6818(3) 0.28343(19) 0.0585(7) Uiso 0.65 1 d . . P C 1
Cl5B Cl 0.1094(9) 0.6007(7) 0.2336(5) 0.093(2) Uiso 0.35 1 d . . P D 2
Cl6A Cl 0.3185(3) 0.7046(3) 0.2219(2) 0.0553(8) Uiso 0.65 1 d . . P C 1
Cl6B Cl 0.3420(5) 0.7448(5) 0.2291(3) 0.0434(12) Uiso 0.35 1 d . . P D 2
Cl7A Cl 0.0980(4) 0.7466(3) 0.1290(2) 0.0672(8) Uiso 0.65 1 d . . P C 1
Cl7B Cl 0.0955(6) 0.7937(5) 0.1672(4) 0.0634(14) Uiso 0.35 1 d . . P D 2
Cl8A Cl 1.1948(4) 1.1293(4) 0.9175(3) 0.0738(11) Uiso 0.6 1 d D . P E 1
Cl8B Cl 0.0505(6) 0.3227(5) 0.6159(3) 0.0662(13) Uiso 0.4 1 d D . P F 2
Cl9A Cl 1.1431(7) 0.9176(6) 0.8991(4) 0.123(2) Uiso 0.6 1 d D . P E 1
Cl9B Cl 0.1401(6) 0.2558(5) 0.4870(4) 0.0736(15) Uiso 0.4 1 d D . P F 2
Cl10 Cl 0.9874(9) 1.0304(8) 0.8035(5) 0.154(3) Uiso 0.6 1 d D . P E 1
Cl11 Cl 0.0517(5) 0.4432(4) 0.4858(3) 0.0646(13) Uiso 0.4 1 d D . P F 2
P1 P 0.52093(13) 0.63997(11) 0.84662(8) 0.0252(3) Uani 1 1 d . . . . .
P2 P 0.53713(14) 0.86533(11) 0.65587(8) 0.0256(3) Uani 1 1 d . . . . .
O1A O -0.0028(7) 0.3099(10) 0.5353(9) 0.087(4) Uani 0.6 1 d D U P A 1
O1B O 1.1936(13) 1.0731(17) 0.9112(12) 0.100(3) Uani 0.4 1 d D . P B 2
O2A O 0.2032(7) 0.4198(4) 0.5384(5) 0.048(2) Uani 0.6 1 d D . P A 1
O2B O 1.110(2) 0.9443(14) 0.9888(9) 0.100(3) Uani 0.4 1 d D . P B 2
O3A O 0.1161(13) 0.2938(9) 0.4415(3) 0.078(3) Uani 0.6 1 d D . P A 1
O3B O 1.041(2) 0.9318(12) 0.8613(7) 0.100(3) Uani 0.4 1 d D . P B 2
O4A O 0.1822(7) 0.2422(5) 0.5604(4) 0.0450(19) Uani 0.6 1 d D . P A 1
O4B O 0.9729(13) 1.0435(15) 0.9422(11) 0.100(3) Uani 0.4 1 d D . P B 2
N1 N 0.4390(6) 0.4840(4) 0.6209(3) 0.0356(11) Uani 1 1 d . . . . .
H1 H 0.3592 0.4524 0.6032 0.043 Uiso 1 1 calc R U . . .
N2 N 0.5263(6) 0.5261(4) 0.5784(3) 0.0385(12) Uani 1 1 d . . . . .
N3 N 0.6417(6) 1.0022(5) 0.8066(3) 0.0488(15) Uani 1 1 d . . . . .
N4 N 0.6876(7) 0.9873(5) 0.8794(4) 0.0525(16) Uani 1 1 d . . . . .
H4 H 0.7683 0.9904 0.8965 0.063 Uiso 1 1 calc R U . . .
C1 C 0.4206(5) 0.5100(5) 0.8214(3) 0.0292(11) Uani 1 1 d . . . . .
C2 C 0.3416(6) 0.4639(5) 0.8711(3) 0.0362(13) Uani 1 1 d . . . . .
C3 C 0.2570(7) 0.3690(6) 0.8528(4) 0.0460(16) Uani 1 1 d . . . . .
C4 C 0.2513(7) 0.3160(5) 0.7852(4) 0.0448(16) Uani 1 1 d . . . . .
C5 C 0.3302(6) 0.3592(5) 0.7350(4) 0.0358(13) Uani 1 1 d . . . . .
C6 C 0.4144(5) 0.4561(4) 0.7515(3) 0.0272(11) Uani 1 1 d . . . . .
C7 C 0.4924(6) 0.4977(4) 0.6944(3) 0.0291(12) Uani 1 1 d . . . . .
C8 C 0.6193(6) 0.5491(5) 0.6994(4) 0.0361(13) Uani 1 1 d . . . . .
C9 C 0.6345(7) 0.5647(5) 0.6250(4) 0.0398(15) Uani 1 1 d . . . . .
C10 C 0.4548(6) 0.6893(4) 0.9222(3) 0.0314(12) Uani 1 1 d . . . . .
C11 C 0.3393(8) 0.7153(7) 0.9050(4) 0.054(2) Uani 1 1 d . . . . .
C12 C 0.2882(11) 0.7548(9) 0.9610(6) 0.076(3) Uani 1 1 d . . . . .
C13 C 0.3527(10) 0.7713(6) 1.0337(5) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.4674(9) 0.7469(6) 1.0514(4) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.5199(7) 0.7064(5) 0.9958(4) 0.0391(14) Uani 1 1 d . . . . .
C16 C 0.6750(5) 0.6242(5) 0.8912(3) 0.0285(11) Uani 1 1 d . . . . .
C17 C 0.6919(6) 0.5279(5) 0.9143(4) 0.0359(13) Uani 1 1 d . . . . .
C18 C 0.8088(7) 0.5195(6) 0.9527(5) 0.0476(17) Uani 1 1 d . . . . .
C19 C 0.9076(7) 0.6061(7) 0.9682(5) 0.058(2) Uani 1 1 d . . . . .
C20 C 0.8927(7) 0.7013(6) 0.9448(6) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.7760(6) 0.7106(5) 0.9063(4) 0.0439(16) Uani 1 1 d . . . . .
C22 C 0.4361(5) 0.9548(4) 0.6647(3) 0.0264(11) Uani 1 1 d . . . . .
C23 C 0.3530(6) 0.9706(5) 0.6003(3) 0.0298(12) Uani 1 1 d . . . . .
C24 C 0.2660(6) 1.0311(5) 0.6056(4) 0.0335(13) Uani 1 1 d . . . . .
C25 C 0.2612(6) 1.0748(5) 0.6756(4) 0.0373(14) Uani 1 1 d . . . . .
C26 C 0.3431(6) 1.0601(5) 0.7390(4) 0.0354(13) Uani 1 1 d . . . . .
C27 C 0.4323(5) 1.0007(4) 0.7347(3) 0.0297(12) Uani 1 1 d . . . . .
C28 C 0.5168(6) 0.9898(4) 0.8047(3) 0.0317(12) Uani 1 1 d . . . . .
C29 C 0.4837(8) 0.9689(6) 0.8757(4) 0.0529(19) Uani 1 1 d . . . . .
C30 C 0.5990(9) 0.9680(6) 0.9214(4) 0.054(2) Uani 1 1 d . . . . .
C31 C 0.6909(6) 0.9414(4) 0.6421(3) 0.0297(12) Uani 1 1 d . . . . .
C32 C 0.7941(7) 0.8968(6) 0.6515(5) 0.0519(19) Uani 1 1 d . . . . .
C33 C 0.9079(7) 0.9489(7) 0.6309(7) 0.070(3) Uani 1 1 d . . . . .
C34 C 0.9191(6) 1.0463(5) 0.6032(5) 0.0447(16) Uani 1 1 d . . . . .
C35 C 0.8166(6) 1.0911(5) 0.5947(4) 0.0343(13) Uani 1 1 d . . . . .
C36 C 0.7026(6) 1.0390(5) 0.6136(4) 0.0337(13) Uani 1 1 d . . . . .
C37 C 0.4704(5) 0.7928(4) 0.5652(3) 0.0273(11) Uani 1 1 d . . . . .
C38 C 0.5331(6) 0.8045(5) 0.5039(4) 0.0358(13) Uani 1 1 d . . . . .
C39 C 0.4781(7) 0.7493(5) 0.4364(4) 0.0415(15) Uani 1 1 d . . . . .
C40 C 0.3600(7) 0.6816(5) 0.4289(4) 0.0404(15) Uani 1 1 d . . . . .
C41 C 0.2978(7) 0.6676(6) 0.4899(4) 0.0446(15) Uani 1 1 d . . . . .
C42 C 0.3524(6) 0.7227(5) 0.5580(4) 0.0385(14) Uani 1 1 d . . . . .
C43 C 0.0645(7) 0.6682(8) 0.7006(5) 0.058(2) Uani 1 1 d . . . . .
C44A C 0.1843(15) 0.7550(14) 0.2244(10) 0.051(4) Uiso 0.65 1 d . . P C 1
H44A H 0.2123 0.8293 0.2443 0.062 Uiso 0.65 1 calc R U P C 1
C44B C 0.181(3) 0.734(3) 0.239(2) 0.055(9) Uiso 0.35 1 d . . P D 2
H44B H 0.1785 0.7649 0.2898 0.066 Uiso 0.35 1 calc R U P D 2
C45B C 0.1334(9) 0.3651(6) 0.5421(4) 0.052(5) Uiso 0.4 1 d D . P F 2
H45B H 0.2216 0.4059 0.5635 0.062 Uiso 0.4 1 calc R U P F 2
C45A C 1.0658(6) 1.0200(4) 0.8954(6) 0.054(4) Uiso 0.6 1 d D . P E 1
H45A H 1.0069 1.0141 0.9328 0.065 Uiso 0.6 1 calc R U P E 1
H2 H 0.3466 0.4982 0.9182 0.044 Uiso 1 1 d . U . . .
H3 H 0.2020 0.3394 0.8863 0.055 Uiso 1 1 d . U . . .
H4A H 0.1936 0.2506 0.7725 0.055 Uiso 1 1 d . U . . .
H5 H 0.3268 0.3204 0.6890 0.043 Uiso 1 1 d . U . . .
H8 H 0.6816 0.5686 0.7438 0.044 Uiso 1 1 d . U . . .
H9 H 0.7113 0.5986 0.6088 0.048 Uiso 1 1 d . U . . .
H11 H 0.2948 0.7059 0.8540 0.066 Uiso 1 1 d . U . . .
H12 H 0.2084 0.7724 0.9489 0.088 Uiso 1 1 d . U . . .
H13 H 0.3182 0.7997 1.0717 0.074 Uiso 1 1 d . U . . .
H14 H 0.5101 0.7575 1.1022 0.064 Uiso 1 1 d . U . . .
H15 H 0.6002 0.6894 1.0081 0.046 Uiso 1 1 d . U . . .
H17 H 0.6230 0.4677 0.9035 0.041 Uiso 1 1 d . U . . .
H18 H 0.8209 0.4547 0.9694 0.059 Uiso 1 1 d . U . . .
H19 H 0.9878 0.6011 0.9947 0.068 Uiso 1 1 d . U . . .
H20 H 0.9631 0.7601 0.9554 0.072 Uiso 1 1 d . U . . .
H21 H 0.7656 0.7763 0.8904 0.055 Uiso 1 1 d . U . . .
H23 H 0.3564 0.9402 0.5528 0.037 Uiso 1 1 d . U . . .
H24 H 0.2102 1.0418 0.5616 0.040 Uiso 1 1 d . U . . .
H25 H 0.2017 1.1155 0.6796 0.046 Uiso 1 1 d . U . . .
H26 H 0.3391 1.0911 0.7861 0.043 Uiso 1 1 d . U . . .
H29 H 0.4018 0.9568 0.8894 0.065 Uiso 1 1 d . U . . .
H30 H 0.6106 0.9559 0.9737 0.067 Uiso 1 1 d . U . . .
H32 H 0.7879 0.8309 0.6721 0.061 Uiso 1 1 d . U . . .
H33 H 0.9772 0.9166 0.6337 0.084 Uiso 1 1 d . U . . .
H34 H 0.9984 1.0843 0.5924 0.055 Uiso 1 1 d . U . . .
H35 H 0.8249 1.1579 0.5755 0.041 Uiso 1 1 d . U . . .
H36 H 0.6321 1.0697 0.6068 0.041 Uiso 1 1 d . U . . .
H38 H 0.6138 0.8517 0.5083 0.043 Uiso 1 1 d . U . . .
H39 H 0.5221 0.7575 0.3950 0.048 Uiso 1 1 d . U . . .
H40 H 0.3215 0.6442 0.3819 0.051 Uiso 1 1 d . U . . .
H41 H 0.2167 0.6196 0.4857 0.053 Uiso 1 1 d . U . . .
H42 H 0.3095 0.7133 0.6001 0.048 Uiso 1 1 d . U . . .
H43 H 0.0063 0.6636 0.6513 0.067 Uiso 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 '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'
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_3
P1 Au1 P2 177.36(5) .
O1A Cl1A O4A 112.9(6) .
O1A Cl1A O3A 108.2(8) .
O4A Cl1A O3A 107.4(6) .
O1A Cl1A O2A 111.5(7) .
O4A Cl1A O2A 110.5(5) .
O3A Cl1A O2A 106.1(6) .
O1B Cl1B O4B 122.3(14) .
O1B Cl1B O2B 109.5(13) .
O4B Cl1B O2B 105.6(13) .
O1B Cl1B O3B 103.1(14) .
O4B Cl1B O3B 110.6(14) .
O2B Cl1B O3B 104.6(12) .
C45B Cl11 Cl11 131.8(5) 2_566
C16 P1 C1 106.5(3) .
C16 P1 C10 105.0(3) .
C1 P1 C10 104.3(3) .
C16 P1 Au1 113.01(19) .
C1 P1 Au1 116.02(19) .
C10 P1 Au1 111.04(19) .
C31 P2 C22 107.7(3) .
C31 P2 C37 104.0(3) .
C22 P2 C37 105.0(3) .
C31 P2 Au1 117.64(19) .
C22 P2 Au1 112.18(18) .
C37 P2 Au1 109.39(18) .
Cl1B O2B O4B 111.5(16) 2_777
Cl1B O4B O2B 142.1(14) 2_777
C7 N1 N2 109.8(5) .
C7 N1 H1 125.1 .
N2 N1 H1 125.1 .
C9 N2 N1 107.2(5) .
C28 N3 N4 104.1(6) .
C30 N4 N3 113.0(6) .
C30 N4 H4 123.5 .
N3 N4 H4 123.5 .
C2 C1 C6 118.8(5) .
C2 C1 P1 118.7(5) .
C6 C1 P1 122.4(4) .
C3 C2 C1 121.4(6) .
C3 C2 H2 119.0(6) .
C1 C2 H2 119.5(6) .
C2 C3 C4 119.9(6) .
C2 C3 H3 120.7(7) .
C4 C3 H3 119.4(7) .
C3 C4 C5 119.9(6) .
C3 C4 H4A 120.2(7) .
C5 C4 H4A 119.9(7) .
C6 C5 C4 121.2(6) .
C6 C5 H5 120.1(6) .
C4 C5 H5 118.8(6) .
C5 C6 C1 118.7(5) .
C5 C6 C7 117.8(5) .
C1 C6 C7 123.5(5) .
N1 C7 C8 107.9(5) .
N1 C7 C6 119.2(5) .
C8 C7 C6 132.8(6) .
C7 C8 C9 104.4(6) .
C7 C8 H8 127.5(6) .
C9 C8 H8 128.0(6) .
N2 C9 C8 110.7(6) .
N2 C9 H9 123.6(7) .
C8 C9 H9 125.7(7) .
C11 C10 C15 119.0(6) .
C11 C10 P1 119.0(5) .
C15 C10 P1 122.0(5) .
C10 C11 C12 120.1(8) .
C10 C11 H11 119.7(7) .
C12 C11 H11 120.2(8) .
C13 C12 C11 120.6(8) .
C13 C12 H12 119.6(9) .
C11 C12 H12 119.7(10) .
C14 C13 C12 119.9(7) .
C14 C13 H13 119.7(10) .
C12 C13 H13 120.3(10) .
C13 C14 C15 120.2(7) .
C13 C14 H14 118.9(8) .
C15 C14 H14 120.9(9) .
C10 C15 C14 120.1(7) .
C10 C15 H15 119.6(6) .
C14 C15 H15 120.4(7) .
C21 C16 C17 119.5(6) .
C21 C16 P1 119.0(5) .
C17 C16 P1 121.4(5) .
C18 C17 C16 120.2(6) .
C18 C17 H17 119.7(6) .
C16 C17 H17 120.1(6) .
C19 C18 C17 119.6(6) .
C19 C18 H18 119.5(7) .
C17 C18 H18 120.9(7) .
C18 C19 C20 120.8(7) .
C18 C19 H19 120.2(8) .
C20 C19 H19 119.0(8) .
C19 C20 C21 120.0(7) .
C19 C20 H20 119.3(8) .
C21 C20 H20 120.8(8) .
C16 C21 C20 119.9(6) .
C16 C21 H21 120.1(6) .
C20 C21 H21 120.0(7) .
C27 C22 C23 119.7(5) .
C27 C22 P2 121.4(4) .
C23 C22 P2 118.7(4) .
C24 C23 C22 120.7(5) .
C24 C23 H23 119.7(6) .
C22 C23 H23 119.6(5) .
C25 C24 C23 119.2(6) .
C25 C24 H24 120.5(6) .
C23 C24 H24 120.3(6) .
C26 C25 C24 120.4(5) .
C26 C25 H25 120.0(6) .
C24 C25 H25 119.6(6) .
C25 C26 C27 121.3(6) .
C25 C26 H26 119.2(6) .
C27 C26 H26 119.5(6) .
C22 C27 C26 118.7(5) .
C22 C27 C28 123.5(5) .
C26 C27 C28 117.9(5) .
N3 C28 C29 111.5(6) .
N3 C28 C27 120.9(5) .
C29 C28 C27 127.6(6) .
C30 C29 C28 103.9(7) .
C30 C29 H29 127.9(8) .
C28 C29 H29 128.3(8) .
N4 C30 C29 107.5(6) .
N4 C30 H30 126.6(9) .
C29 C30 H30 125.9(10) .
C32 C31 C36 119.7(6) .
C32 C31 P2 119.4(5) .
C36 C31 P2 120.5(4) .
C31 C32 C33 119.8(6) .
C31 C32 H32 120.5(7) .
C33 C32 H32 119.7(7) .
C34 C33 C32 120.1(6) .
C34 C33 H33 119.6(8) .
C32 C33 H33 120.2(8) .
C35 C34 C33 119.9(6) .
C35 C34 H34 119.6(7) .
C33 C34 H34 120.4(7) .
C34 C35 C36 120.3(6) .
C34 C35 H35 119.4(6) .
C36 C35 H35 120.2(6) .
C35 C36 C31 120.1(5) .
C35 C36 H36 119.8(6) .
C31 C36 H36 120.1(6) .
C38 C37 C42 119.1(6) .
C38 C37 P2 122.5(5) .
C42 C37 P2 118.4(4) .
C39 C38 C37 120.4(6) .
C39 C38 H38 119.8(6) .
C37 C38 H38 119.8(6) .
C38 C39 C40 120.3(6) .
C38 C39 H39 119.7(7) .
C40 C39 H39 120.0(7) .
C39 C40 C41 119.8(6) .
C39 C40 H40 120.2(7) .
C41 C40 H40 120.0(7) .
C40 C41 C42 120.3(7) .
C40 C41 H41 120.6(7) .
C42 C41 H41 119.2(7) .
C41 C42 C37 120.0(6) .
C41 C42 H42 120.4(7) .
C37 C42 H42 119.6(6) .
Cl3 C43 Cl4 110.6(5) .
Cl3 C43 Cl2 108.4(5) .
Cl4 C43 Cl2 109.5(4) .
Cl3 C43 H43 109.6(6) .
Cl4 C43 H43 109.7(7) .
Cl2 C43 H43 109.0(7) .
Cl6A C44A Cl5A 110.1(10) .
Cl6A C44A Cl7A 107.8(9) .
Cl5A C44A Cl7A 110.2(9) .
Cl6A C44A H44A 109.6 .
Cl5A C44A H44A 109.6 .
Cl7A C44A H44A 109.6 .
Cl5B C44B Cl6B 106.5(17) .
Cl5B C44B Cl7B 108.9(17) .
Cl6B C44B Cl7B 113.1(19) .
Cl5B C44B H44B 109.4 .
Cl6B C44B H44B 109.4 .
Cl7B C44B H44B 109.4 .
Cl8B C45B Cl9B 108.8(5) .
Cl8B C45B Cl11 109.1(5) .
Cl9B C45B Cl11 109.4(5) .
Cl8B C45B H45B 109.8 .
Cl9B C45B H45B 109.8 .
Cl11 C45B H45B 109.8 .
Cl8A C45A Cl9A 102.0(5) .
Cl8A C45A Cl10 107.6(6) .
Cl9A C45A Cl10 111.7(7) .
Cl8A C45A H45A 111.7 .
Cl9A C45A H45A 111.7 .
Cl10 C45A H45A 111.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.3023(14) .
Au1 P2 2.3049(14) .
Cl1A O1A 1.433(5) .
Cl1A O4A 1.432(4) .
Cl1A O3A 1.443(5) .
Cl1A O2A 1.443(4) .
Cl1B O1B 1.434(5) .
Cl1B O4B 1.439(5) .
Cl1B O2B 1.442(5) .
Cl1B O3B 1.448(5) .
Cl2 C43 1.770(10) .
Cl3 C43 1.755(9) .
Cl4 C43 1.763(9) .
Cl5A C44A 1.784(18) .
Cl5B C44B 1.75(3) .
Cl6A C44A 1.760(17) .
Cl6B C44B 1.77(3) .
Cl7A C44A 1.807(17) .
Cl7B C44B 1.79(3) .
Cl8A C45A 1.758(2) .
Cl8B C45B 1.760(2) .
Cl9A C45A 1.758(2) .
Cl9B C45B 1.760(2) .
Cl10 C45A 1.760(2) .
Cl11 C45B 1.760(2) .
Cl11 Cl11 2.183(11) 2_566
P1 C16 1.810(6) .
P1 C1 1.817(6) .
P1 C10 1.818(6) .
P2 C31 1.810(6) .
P2 C22 1.824(5) .
P2 C37 1.825(6) .
O2B O4B 1.68(3) 2_777
O4B O2B 1.68(3) 2_777
N1 C7 1.347(8) .
N1 N2 1.350(8) .
N1 H1 0.8800 .
N2 C9 1.321(10) .
N3 C28 1.336(8) .
N3 N4 1.362(8) .
N4 C30 1.309(12) .
N4 H4 0.8800 .
C1 C2 1.399(8) .
C1 C6 1.415(8) .
C2 C3 1.375(10) .
C2 H2 0.941(6) .
C3 C4 1.375(10) .
C3 H3 0.950(6) .
C4 C5 1.394(9) .
C4 H4A 0.944(7) .
C5 C6 1.389(9) .
C5 H5 0.955(6) .
C6 C7 1.479(8) .
C7 C8 1.386(9) .
C8 C9 1.393(9) .
C8 H8 0.949(7) .
C9 H9 0.952(6) .
C10 C11 1.378(10) .
C10 C15 1.386(9) .
C11 C12 1.380(12) .
C11 H11 0.957(8) .
C12 C13 1.368(15) .
C12 H12 0.951(9) .
C13 C14 1.361(13) .
C13 H13 0.944(7) .
C14 C15 1.388(10) .
C14 H14 0.948(8) .
C15 H15 0.953(7) .
C16 C21 1.382(9) .
C16 C17 1.395(8) .
C17 C18 1.385(9) .
C17 H17 0.954(6) .
C18 C19 1.370(12) .
C18 H18 0.948(7) .
C19 C20 1.379(12) .
C19 H19 0.948(7) .
C20 C21 1.387(10) .
C20 H20 0.950(7) .
C21 H21 0.950(7) .
C22 C27 1.398(8) .
C22 C23 1.405(8) .
C23 C24 1.395(8) .
C23 H23 0.947(6) .
C24 C25 1.388(9) .
C24 H24 0.953(6) .
C25 C26 1.381(9) .
C25 H25 0.950(6) .
C26 C27 1.402(8) .
C26 H26 0.946(6) .
C27 C28 1.470(8) .
C28 C29 1.401(10) .
C29 C30 1.395(12) .
C29 H29 0.949(8) .
C30 H30 0.952(7) .
C31 C32 1.384(9) .
C31 C36 1.391(8) .
C32 C33 1.390(11) .
C32 H32 0.950(7) .
C33 C34 1.383(11) .
C33 H33 0.952(7) .
C34 C35 1.379(9) .
C34 H34 0.950(6) .
C35 C36 1.379(9) .
C35 H35 0.949(6) .
C36 H36 0.947(6) .
C37 C38 1.387(8) .
C37 C42 1.389(9) .
C38 C39 1.374(10) .
C38 H38 0.947(7) .
C39 C40 1.377(11) .
C39 H39 0.947(7) .
C40 C41 1.377(10) .
C40 H40 0.952(7) .
C41 C42 1.382(10) .
C41 H41 0.956(7) .
C42 H42 0.952(6) .
C43 H43 0.998(8) .
C44A H44A 1.0000 .
C44B H44B 1.0000 .
C45B H45B 1.0000 .
C45A H45A 1.0000 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1B Cl1B O2B O4B 125.3(18) . 2_777
O4B Cl1B O2B O4B -8(2) . 2_777
O3B Cl1B O2B O4B -124.9(17) . 2_777
O1B Cl1B O4B O2B -114(3) . 2_777
O2B Cl1B O4B O2B 12(3) . 2_777
O3B Cl1B O4B O2B 125(3) . 2_777
C7 N1 N2 C9 0.8(7) . .
C28 N3 N4 C30 -0.6(8) . .
C16 P1 C1 C2 95.1(5) . .
C10 P1 C1 C2 -15.6(5) . .
Au1 P1 C1 C2 -138.1(4) . .
C16 P1 C1 C6 -88.4(5) . .
C10 P1 C1 C6 160.8(5) . .
Au1 P1 C1 C6 38.3(5) . .
C6 C1 C2 C3 -1.3(10) . .
P1 C1 C2 C3 175.3(6) . .
C1 C2 C3 C4 1.7(12) . .
C2 C3 C4 C5 -0.7(12) . .
C3 C4 C5 C6 -0.7(11) . .
C4 C5 C6 C1 1.1(9) . .
C4 C5 C6 C7 -178.4(6) . .
C2 C1 C6 C5 -0.2(8) . .
P1 C1 C6 C5 -176.6(5) . .
C2 C1 C6 C7 179.4(6) . .
P1 C1 C6 C7 2.9(8) . .
N2 N1 C7 C8 -0.9(7) . .
N2 N1 C7 C6 -179.1(5) . .
C5 C6 C7 N1 39.9(8) . .
C1 C6 C7 N1 -139.6(6) . .
C5 C6 C7 C8 -137.7(7) . .
C1 C6 C7 C8 42.8(10) . .
N1 C7 C8 C9 0.6(7) . .
C6 C7 C8 C9 178.4(6) . .
N1 N2 C9 C8 -0.5(7) . .
C7 C8 C9 N2 -0.1(7) . .
C16 P1 C10 C11 176.3(6) . .
C1 P1 C10 C11 -71.9(6) . .
Au1 P1 C10 C11 53.8(6) . .
C16 P1 C10 C15 -0.5(6) . .
C1 P1 C10 C15 111.4(5) . .
Au1 P1 C10 C15 -122.9(5) . .
C15 C10 C11 C12 -1.8(13) . .
P1 C10 C11 C12 -178.7(8) . .
C10 C11 C12 C13 1.7(16) . .
C11 C12 C13 C14 -1.1(16) . .
C12 C13 C14 C15 0.6(13) . .
C11 C10 C15 C14 1.4(10) . .
P1 C10 C15 C14 178.2(5) . .
C13 C14 C15 C10 -0.8(11) . .
C1 P1 C16 C21 170.5(5) . .
C10 P1 C16 C21 -79.2(6) . .
Au1 P1 C16 C21 42.0(6) . .
C1 P1 C16 C17 -13.0(6) . .
C10 P1 C16 C17 97.3(5) . .
Au1 P1 C16 C17 -141.5(5) . .
C21 C16 C17 C18 0.7(10) . .
P1 C16 C17 C18 -175.7(5) . .
C16 C17 C18 C19 0.2(12) . .
C17 C18 C19 C20 -1.1(14) . .
C18 C19 C20 C21 1.1(15) . .
C17 C16 C21 C20 -0.7(11) . .
P1 C16 C21 C20 175.8(7) . .
C19 C20 C21 C16 -0.2(14) . .
C31 P2 C22 C27 -89.3(5) . .
C37 P2 C22 C27 160.4(5) . .
Au1 P2 C22 C27 41.7(5) . .
C31 P2 C22 C23 96.1(5) . .
C37 P2 C22 C23 -14.3(5) . .
Au1 P2 C22 C23 -133.0(4) . .
C27 C22 C23 C24 -0.4(9) . .
P2 C22 C23 C24 174.3(5) . .
C22 C23 C24 C25 -0.7(9) . .
C23 C24 C25 C26 1.1(10) . .
C24 C25 C26 C27 -0.3(10) . .
C23 C22 C27 C26 1.2(8) . .
P2 C22 C27 C26 -173.4(5) . .
C23 C22 C27 C28 -179.0(6) . .
P2 C22 C27 C28 6.4(8) . .
C25 C26 C27 C22 -0.9(9) . .
C25 C26 C27 C28 179.3(6) . .
N4 N3 C28 C29 0.9(8) . .
N4 N3 C28 C27 179.5(6) . .
C22 C27 C28 N3 46.2(9) . .
C26 C27 C28 N3 -134.0(6) . .
C22 C27 C28 C29 -135.4(7) . .
C26 C27 C28 C29 44.4(9) . .
N3 C28 C29 C30 -0.8(8) . .
C27 C28 C29 C30 -179.4(6) . .
N3 N4 C30 C29 0.1(9) . .
C28 C29 C30 N4 0.4(8) . .
C22 P2 C31 C32 164.8(6) . .
C37 P2 C31 C32 -84.2(6) . .
Au1 P2 C31 C32 36.9(7) . .
C22 P2 C31 C36 -23.0(6) . .
C37 P2 C31 C36 88.1(5) . .
Au1 P2 C31 C36 -150.9(4) . .
C36 C31 C32 C33 -1.4(13) . .
P2 C31 C32 C33 170.9(8) . .
C31 C32 C33 C34 2.0(16) . .
C32 C33 C34 C35 -1.2(15) . .
C33 C34 C35 C36 -0.2(12) . .
C34 C35 C36 C31 0.8(10) . .
C32 C31 C36 C35 0.0(10) . .
P2 C31 C36 C35 -172.2(5) . .
C31 P2 C37 C38 -2.0(5) . .
C22 P2 C37 C38 111.0(5) . .
Au1 P2 C37 C38 -128.4(4) . .
C31 P2 C37 C42 177.6(5) . .
C22 P2 C37 C42 -69.4(5) . .
Au1 P2 C37 C42 51.1(5) . .
C42 C37 C38 C39 1.5(9) . .
P2 C37 C38 C39 -179.0(5) . .
C37 C38 C39 C40 -0.1(10) . .
C38 C39 C40 C41 -1.3(10) . .
C39 C40 C41 C42 1.2(10) . .
C40 C41 C42 C37 0.2(10) . .
C38 C37 C42 C41 -1.5(9) . .
P2 C37 C42 C41 178.9(5) . .
Cl11 Cl11 C45B Cl8B 37.3(10) 2_566 .
Cl11 Cl11 C45B Cl9B 156.2(6) 2_566 .
