#------------------------------------------------------------------------------
#$Date: 2019-04-18 02:11:21 +0300 (Thu, 18 Apr 2019) $
#$Revision: 214680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/97/7049755.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_7049755
loop_
_publ_author_name
'Wang, Yingxia'
'Eichhoefer, Andreas'
'Weigend, Florian'
'Fenske, Dieter'
'Fuhr, Olaf'
_publ_section_title
;
 The coordination behavior of
 2,3-bis(diphenylphosphino)maleic-N-phenylimide towards copper, silver,
 gold and palladium
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT05003A
_journal_year                    2019
_chemical_formula_moiety         'C68 H50 Au N2 O4 P4, 2.5(C H2 Cl2), F6 P'
_chemical_formula_sum            'C70.5 H55 Au Cl5 F6 N2 O4 P5'
_chemical_formula_weight         1637.23
_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   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2017-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2018-06-07 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.619(3)
_cell_angle_beta                 108.526(3)
_cell_angle_gamma                97.034(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3647(4)
_cell_length_b                   14.5914(7)
_cell_length_c                   19.3008(8)
_cell_measurement_reflns_used    45782
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.98
_cell_volume                     3504.3(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25374
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.746
_diffrn_reflns_theta_min         2.237
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.7769
_exptl_absorpt_correction_T_min  0.4707
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE Xred and LANA'
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.070
_refine_diff_density_min         -2.908
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11692
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0909
_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)+(0.1952P)²+0.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2343
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8350
_reflns_number_total             11692
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt05003a2.cif
_cod_data_source_block           wyx080-1
_cod_original_formula_sum        'C70.50 H55 Au Cl5 F6 N2 O4 P5'
_cod_database_code               7049755
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl6-Cl5
 2.9 with sigma of 0.02
 Cl6-C71 = Cl5-C71
 1.76 with sigma of 0.02
 Cl4-C70B = Cl3B-C70B = Cl4-C70A = C70A-Cl3A
 1.76 with sigma of 0.02
 Cl4-Cl3B = Cl4-Cl3A
 2.9 with sigma of 0.02
 C62-C57
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N15 \\sim C47 \\sim C50 \\sim C51: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uiso(Cl3A) = Uiso(C70A)
4. Others
 Fixed Sof: Cl5(0.5) Cl6(0.5) C71(0.5) H71A(0.5) H71B(0.5) Cl3A(0.2) C70A(0.2)
 H70A(0.2) H70B(0.2) C70B(0.8) H70C(0.8) H70D(0.8) Cl3B(0.8)
5.a Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C69(H69A,H69B), C70A(H70A,H70B), C70B(H70C,H70D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C65(H65),
  C66(H66), C67(H67), C68(H68)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.70460(3) 0.74790(3) 0.72198(2) 0.05484(19) Uani 1 1 d . . . . .
P1 P 0.6380(2) 0.8480(2) 0.63223(16) 0.0528(6) Uani 1 1 d . . . . .
P2 P 0.5286(2) 0.6583(2) 0.68455(16) 0.0549(6) Uani 1 1 d . . . . .
P3 P 0.8480(2) 0.6586(2) 0.73796(16) 0.0544(6) Uani 1 1 d . . . . .
P4 P 0.8088(2) 0.8467(2) 0.83498(16) 0.0576(7) Uani 1 1 d . . . . .
O10 O 0.4130(7) 0.9064(6) 0.5166(5) 0.073(2) Uani 1 1 d . . . . .
O11 O 1.1026(7) 0.6415(6) 0.8391(5) 0.073(2) Uani 1 1 d . . . . .
O13 O 1.0546(7) 0.9082(6) 0.9636(5) 0.076(2) Uani 1 1 d . . . . .
O14 O 0.2671(7) 0.6397(6) 0.5752(6) 0.075(2) Uani 1 1 d . . . . .
N7 N 0.3127(9) 0.7767(7) 0.5322(6) 0.068(3) Uani 1 1 d . . . . .
N15 N 1.1127(9) 0.7793(8) 0.9139(6) 0.070(3) Uani 1 1 d . U . . .
C1 C 0.6836(9) 0.8536(8) 0.5542(7) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.7802(11) 0.8204(10) 0.5611(8) 0.076(3) Uani 1 1 d . . . . .
H2 H 0.8161 0.7959 0.6044 0.091 Uiso 1 1 calc R . . . .
C3 C 0.8229(12) 0.8236(11) 0.5047(8) 0.082(4) Uani 1 1 d . . . . .
H3 H 0.8869 0.7993 0.5083 0.098 Uiso 1 1 calc R . . . .
C4 C 0.7729(12) 0.8616(11) 0.4442(9) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.8048 0.8665 0.4069 0.102 Uiso 1 1 calc R . . . .
C5 C 0.6780(10) 0.8929(9) 0.4354(8) 0.069(3) Uani 1 1 d . . . . .
H5 H 0.6426 0.9160 0.3912 0.083 Uiso 1 1 calc R . . . .
C6 C 0.6337(9) 0.8908(8) 0.4915(6) 0.057(2) Uani 1 1 d . . . . .
H6 H 0.5694 0.9150 0.4868 0.068 Uiso 1 1 calc R . . . .
C7 C 0.6298(8) 0.9660(8) 0.6656(6) 0.055(2) Uani 1 1 d . . . . .
C8 C 0.6836(10) 1.0424(8) 0.6485(8) 0.069(3) Uani 1 1 d . . . . .
H8 H 0.7271 1.0357 0.6184 0.082 Uiso 1 1 calc R . . . .
C9 C 0.6712(14) 1.1311(9) 0.6775(9) 0.085(4) Uani 1 1 d . . . . .
H9 H 0.7079 1.1844 0.6661 0.102 Uiso 1 1 calc R . . . .
C10 C 0.6107(13) 1.1450(11) 0.7204(10) 0.093(5) Uani 1 1 d . . . . .
H10 H 0.6041 1.2061 0.7384 0.111 Uiso 1 1 calc R . . . .
C11 C 0.5587(12) 1.0668(12) 0.7371(9) 0.088(4) Uani 1 1 d . . . . .
H11 H 0.5162 1.0745 0.7678 0.106 Uiso 1 1 calc R . . . .
C12 C 0.5668(11) 0.9792(9) 0.7106(8) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.5297 0.9266 0.7227 0.086 Uiso 1 1 calc R . . . .
C13 C 0.4065(9) 0.8376(8) 0.5442(7) 0.060(3) Uani 1 1 d . . . . .
C14 C 0.4967(9) 0.7997(7) 0.5953(6) 0.054(2) Uani 1 1 d . . . . .
C15 C 0.4532(9) 0.7223(8) 0.6188(6) 0.058(3) Uani 1 1 d . . . . .
C16 C 0.3341(8) 0.7057(9) 0.5727(7) 0.065(3) Uani 1 1 d . . . . .
C17 C 0.2118(10) 0.7889(10) 0.4855(7) 0.066(3) Uani 1 1 d . . . . .
C18 C 0.1719(10) 0.8680(10) 0.4981(8) 0.076(3) Uani 1 1 d . . . . .
H18 H 0.2101 0.9134 0.5400 0.091 Uiso 1 1 calc R . . . .
C19 C 0.0771(12) 0.8816(13) 0.4507(11) 0.099(5) Uani 1 1 d . . . . .
H19 H 0.0491 0.9363 0.4607 0.119 Uiso 1 1 calc R . . . .
C20 C 0.0202(12) 0.8186(16) 0.3883(12) 0.108(6) Uani 1 1 d . . . . .
H20 H -0.0433 0.8308 0.3534 0.129 Uiso 1 1 calc R . . . .
C21 C 0.0613(17) 0.734(2) 0.3785(13) 0.135(9) Uani 1 1 d . . . . .
H21 H 0.0206 0.6864 0.3390 0.162 Uiso 1 1 calc R . . . .
C22 C 0.1564(12) 0.7212(13) 0.4239(9) 0.090(4) Uani 1 1 d . . . . .
H22 H 0.1856 0.6670 0.4145 0.108 Uiso 1 1 calc R . . . .
C23 C 0.4565(10) 0.6497(9) 0.7498(7) 0.066(3) Uani 1 1 d . . . . .
C24 C 0.4733(11) 0.5814(11) 0.7950(8) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.5164 0.5360 0.7893 0.095 Uiso 1 1 calc R . . . .
C25 C 0.4257(17) 0.5811(14) 0.8486(10) 0.104(5) Uani 1 1 d . . . . .
H25 H 0.4332 0.5325 0.8783 0.125 Uiso 1 1 calc R . . . .
C26 C 0.3668(14) 0.6501(13) 0.8607(9) 0.095(5) Uani 1 1 d . . . . .
H26 H 0.3368 0.6499 0.8992 0.114 Uiso 1 1 calc R . . . .
C27 C 0.3535(11) 0.7168(12) 0.8165(9) 0.085(4) Uani 1 1 d . . . . .
H27 H 0.3127 0.7635 0.8236 0.102 Uiso 1 1 calc R . . . .
C28 C 0.3975(10) 0.7186(10) 0.7616(8) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.3880 0.7668 0.7315 0.085 Uiso 1 1 calc R . . . .
C29 C 0.5166(10) 0.5285(12) 0.6412(7) 0.099(6) Uani 1 1 d . U . . .
C30 C 0.5867(11) 0.5191(10) 0.6050(9) 0.080(4) Uani 1 1 d . U . . .
H30 H 0.6399 0.5696 0.6065 0.096 Uiso 1 1 calc R . . . .
C31 C 0.5778(14) 0.4341(12) 0.5664(9) 0.096(5) Uani 1 1 d . U . . .
H31 H 0.6284 0.4209 0.5432 0.116 Uiso 1 1 calc R . . . .
C32 C 0.4924(19) 0.3672(13) 0.5620(11) 0.109(6) Uani 1 1 d . U . . .
H32 H 0.4886 0.3057 0.5389 0.131 Uiso 1 1 calc R . . . .
C33 C 0.4143(19) 0.3853(12) 0.5890(11) 0.113(6) Uani 1 1 d . U . . .
H33 H 0.3554 0.3381 0.5833 0.135 Uiso 1 1 calc R . . . .
C34 C 0.4217(14) 0.4758(11) 0.6259(9) 0.092(4) Uani 1 1 d . U . . .
H34 H 0.3644 0.4968 0.6385 0.110 Uiso 1 1 calc R . . . .
C35 C 0.8256(9) 0.5418(8) 0.7650(6) 0.061(3) Uani 1 1 d . . . . .
C36 C 0.8850(15) 0.4765(11) 0.7577(10) 0.093(5) Uani 1 1 d . . . . .
H36 H 0.9419 0.4885 0.7386 0.111 Uiso 1 1 calc R . . . .
C37 C 0.861(2) 0.3893(11) 0.7792(13) 0.119(8) Uani 1 1 d . . . . .
H37 H 0.9011 0.3420 0.7726 0.143 Uiso 1 1 calc R . . . .
C38 C 0.7861(15) 0.3703(10) 0.8075(11) 0.095(5) Uani 1 1 d . . . . .
H38 H 0.7765 0.3126 0.8254 0.114 Uiso 1 1 calc R . . . .
C39 C 0.7218(16) 0.4348(13) 0.8112(13) 0.115(6) Uani 1 1 d . . . . .
H39 H 0.6599 0.4189 0.8245 0.137 Uiso 1 1 calc R . . . .
C40 C 0.7470(12) 0.5254(12) 0.7954(10) 0.090(5) Uani 1 1 d . . . . .
H40 H 0.7101 0.5739 0.8056 0.108 Uiso 1 1 calc R . . . .
C41 C 0.9147(9) 0.6448(8) 0.6701(7) 0.060(3) Uani 1 1 d . . . . .
C42 C 1.0021(10) 0.7111(9) 0.6730(7) 0.068(3) Uani 1 1 d . . . . .
H42 H 1.0314 0.7605 0.7132 0.082 Uiso 1 1 calc R . . . .
C43 C 1.0448(11) 0.7035(11) 0.6165(9) 0.079(4) Uani 1 1 d . . . . .
H43 H 1.1040 0.7477 0.6179 0.095 Uiso 1 1 calc R . . . .
C44 C 1.0022(13) 0.6325(11) 0.5588(9) 0.084(4) Uani 1 1 d . . . . .
H44 H 1.0319 0.6284 0.5202 0.101 Uiso 1 1 calc R . . . .
C45 C 0.9178(12) 0.5676(11) 0.5555(9) 0.087(4) Uani 1 1 d . . . . .
H45 H 0.8892 0.5186 0.5150 0.104 Uiso 1 1 calc R . . . .
C46 C 0.8724(12) 0.5734(11) 0.6133(8) 0.081(4) Uani 1 1 d . . . . .
H46 H 0.8139 0.5283 0.6120 0.097 Uiso 1 1 calc R . . . .
C47 C 1.0585(9) 0.7092(9) 0.8574(7) 0.063(3) Uani 1 1 d . U . . .
C48 C 0.9473(9) 0.7250(8) 0.8206(6) 0.060(3) Uani 1 1 d . . . . .
C49 C 0.9333(9) 0.7983(9) 0.8594(7) 0.062(3) Uani 1 1 d . . . . .
C50 C 1.0367(9) 0.8386(9) 0.9208(7) 0.064(3) Uani 1 1 d . U . . .
C51 C 1.2165(9) 0.7946(9) 0.9647(6) 0.061(3) Uani 1 1 d . U . . .
C52 C 1.2486(12) 0.7234(13) 1.0075(9) 0.089(4) Uani 1 1 d . . . . .
H52 H 1.2026 0.6658 1.0010 0.106 Uiso 1 1 calc R . . . .
C53 C 1.3530(13) 0.7421(15) 1.0608(9) 0.098(5) Uani 1 1 d . . . . .
H53 H 1.3776 0.6974 1.0921 0.117 Uiso 1 1 calc R . . . .
C54 C 1.4177(13) 0.8243(16) 1.0668(10) 0.111(7) Uani 1 1 d . . . . .
H54 H 1.4874 0.8363 1.1025 0.133 Uiso 1 1 calc R . . . .
C55 C 1.3844(12) 0.8892(12) 1.0230(10) 0.092(4) Uani 1 1 d . . . . .
H55 H 1.4313 0.9456 1.0276 0.110 Uiso 1 1 calc R . . . .
C56 C 1.2806(11) 0.8733(12) 0.9705(9) 0.083(4) Uani 1 1 d . . . . .
H56 H 1.2572 0.9188 0.9396 0.100 Uiso 1 1 calc R . . . .
C57 C 0.8596(8) 0.9678(9) 0.8247(7) 0.077(4) Uani 1 1 d D U . . .
C58 C 0.8385(11) 1.0445(10) 0.8648(8) 0.076(3) Uani 1 1 d . U . . .
H58 H 0.7969 1.0370 0.8962 0.091 Uiso 1 1 calc R . . . .
C59 C 0.8812(14) 1.1293(11) 0.8559(10) 0.090(4) Uani 1 1 d . U . . .
H59 H 0.8681 1.1836 0.8808 0.108 Uiso 1 1 calc R . . . .
C60 C 0.9431(16) 1.1391(13) 0.8117(11) 0.107(6) Uani 1 1 d . U . . .
H60 H 0.9718 1.2002 0.8072 0.128 Uiso 1 1 calc R . . . .
C61 C 0.9651(12) 1.0655(11) 0.7743(10) 0.090(4) Uani 1 1 d . U . . .
H61 H 1.0075 1.0732 0.7434 0.108 Uiso 1 1 calc R . . . .
C62 C 0.9225(14) 0.9790(10) 0.7835(8) 0.090(4) Uani 1 1 d D U . . .
H62 H 0.9382 0.9252 0.7598 0.109 Uiso 1 1 calc R . . . .
C63 C 0.7650(9) 0.8523(8) 0.9139(7) 0.061(3) Uani 1 1 d . . . . .
C64 C 0.6564(12) 0.8263(12) 0.9014(9) 0.089(5) Uani 1 1 d . . . . .
H64 H 0.6097 0.8026 0.8527 0.106 Uiso 1 1 calc R . . . .
C65 C 0.6152(13) 0.8344(12) 0.9586(10) 0.098(5) Uani 1 1 d . . . . .
H65 H 0.5407 0.8163 0.9487 0.117 Uiso 1 1 calc R . . . .
C66 C 0.6795(14) 0.8677(13) 1.0280(9) 0.098(5) Uani 1 1 d . . . . .
H66 H 0.6507 0.8728 1.0671 0.118 Uiso 1 1 calc R . . . .
C67 C 0.7895(12) 0.8947(11) 1.0424(8) 0.081(4) Uani 1 1 d . . . . .
H67 H 0.8349 0.9180 1.0915 0.098 Uiso 1 1 calc R . . . .
C68 C 0.8323(10) 0.8880(9) 0.9864(7) 0.069(3) Uani 1 1 d . . . . .
H68 H 0.9066 0.9073 0.9966 0.083 Uiso 1 1 calc R . . . .
Cl5 Cl 0.7227(18) 0.5370(16) 0.0008(15) 0.239(10) Uiso 0.5 1 d D . P . .
Cl6 Cl 0.9347(15) 0.6360(13) 0.0041(12) 0.204(7) Uiso 0.5 1 d D . P . .
C71 C 0.813(3) 0.641(2) 0.020(3) 0.16(2) Uiso 0.5 1 d D . P . .
H71A H 0.8294 0.6670 0.0720 0.193 Uiso 0.5 1 calc R . P . .
H71B H 0.7766 0.6859 -0.0107 0.193 Uiso 0.5 1 calc R . P . .
Cl4 Cl 1.5711(8) 0.6911(6) 1.2407(6) 0.196(4) Uani 1 1 d D . . . .
Cl1 Cl 0.8427(7) 0.5744(7) 0.3645(5) 0.183(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8411(6) 0.5618(6) 0.2156(4) 0.159(3) Uani 1 1 d . . . . .
C69 C 0.8407(19) 0.4997(14) 0.2878(12) 0.116(6) Uani 1 1 d . . . . .
H69A H 0.9041 0.4679 0.3010 0.139 Uiso 1 1 calc R . . . .
H69B H 0.7759 0.4515 0.2721 0.139 Uiso 1 1 calc R . . . .
Cl3A Cl 1.771(4) 0.673(7) 1.215(6) 0.35(5) Uiso 0.2 1 d D . P A 1
P5 P 0.2390(4) 0.9666(4) 0.7443(2) 0.0928(12) Uani 1 1 d . . . . .
F1 F 0.1326(11) 0.9664(11) 0.6801(7) 0.156(5) Uani 1 1 d . . . . .
F2 F 0.2656(15) 0.8855(12) 0.6974(9) 0.194(8) Uani 1 1 d . . . . .
F3 F 0.2932(12) 1.0398(11) 0.7077(9) 0.161(6) Uani 1 1 d . . . . .
F4 F 0.2144(12) 1.0486(12) 0.7930(7) 0.161(6) Uani 1 1 d . . . . .
F5 F 0.1839(14) 0.8969(12) 0.7847(10) 0.187(7) Uani 1 1 d . . . . .
F6 F 0.3490(10) 0.9675(11) 0.8090(6) 0.154(5) Uani 1 1 d . . . . .
C70A C 1.708(5) 0.69(2) 1.282(4) 0.35(5) Uiso 0.2 1 d D . P A 1
H70A H 1.7435 0.7444 1.3166 0.425 Uiso 0.2 1 calc R . P A 1
H70B H 1.7165 0.6333 1.3103 0.425 Uiso 0.2 1 calc R . P A 1
C70B C 1.672(3) 0.736(2) 1.2083(14) 0.196(17) Uiso 0.8 1 d D . P A 2
H70C H 1.7417 0.7216 1.2377 0.236 Uiso 0.8 1 calc R . P A 2
H70D H 1.6770 0.8049 1.2104 0.236 Uiso 0.8 1 calc R . P A 2
Cl3B Cl 1.6316(14) 0.6803(11) 1.1147(8) 0.252(6) Uiso 0.8 1 d D . P A 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'
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'
F F 0.0171 0.0103 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.1289
-1 0 1 0.1157
0 0 -1 0.1494
0 0 1 0.1813
-1 0 -2 0.1668
0 1 0 0.0517
0 -1 0 0.0517
-1 0 0 0.1588
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 P3 130.56(10) .
P2 Au1 P1 89.03(10) .
P2 Au1 P3 115.47(10) .
P4 Au1 P1 107.09(10) .
P4 Au1 P2 130.99(10) .
P4 Au1 P3 88.83(10) .
C1 P1 Au1 120.9(4) .
C1 P1 C7 107.0(5) .
C1 P1 C14 106.5(5) .
C7 P1 Au1 117.9(4) .
C7 P1 C14 99.7(5) .
C14 P1 Au1 101.8(4) .
C15 P2 Au1 102.1(4) .
C15 P2 C23 103.8(6) .
C15 P2 C29 111.1(7) .
C23 P2 Au1 120.4(4) .
C23 P2 C29 103.9(5) .
C29 P2 Au1 114.9(4) .
C35 P3 Au1 116.6(4) .
C41 P3 Au1 122.0(4) .
C41 P3 C35 105.7(6) .
C48 P3 Au1 101.0(4) .
C48 P3 C35 103.1(6) .
C48 P3 C41 106.2(6) .
C49 P4 Au1 101.6(4) .
C49 P4 C57 100.2(5) .
C57 P4 Au1 115.3(4) .
C63 P4 Au1 121.0(4) .
C63 P4 C49 107.7(6) .
C63 P4 C57 108.4(5) .
C13 N7 C17 124.0(11) .
C16 N7 C13 109.5(11) .
C16 N7 C17 126.5(10) .
C47 N15 C50 106.6(10) .
C47 N15 C51 132.2(11) .
C51 N15 C50 120.8(10) .
C2 C1 P1 115.5(10) .
C6 C1 P1 125.1(9) .
C6 C1 C2 119.4(11) .
C3 C2 C1 119.8(14) .
C4 C3 C2 119.6(14) .
C3 C4 C5 121.9(14) .
C4 C5 C6 119.5(13) .
C1 C6 C5 119.8(11) .
C8 C7 P1 122.1(9) .
C8 C7 C12 119.6(11) .
C12 C7 P1 118.3(9) .
C7 C8 C9 117.1(14) .
C10 C9 C8 124.1(15) .
C9 C10 C11 117.4(13) .
C12 C11 C10 121.5(15) .
C11 C12 C7 120.3(13) .
O10 C13 N7 125.0(11) .
O10 C13 C14 126.8(10) .
N7 C13 C14 108.2(10) .
C13 C14 P1 129.2(8) .
C15 C14 P1 122.5(9) .
C15 C14 C13 107.9(10) .
C14 C15 P2 124.4(9) .
C14 C15 C16 104.6(11) .
C16 C15 P2 130.9(9) .
O14 C16 N7 125.9(11) .
O14 C16 C15 124.8(12) .
N7 C16 C15 109.2(10) .
C18 C17 N7 119.9(12) .
C18 C17 C22 120.9(13) .
C22 C17 N7 119.1(12) .
C19 C18 C17 119.7(15) .
C18 C19 C20 122.1(16) .
C19 C20 C21 116.9(16) .
C22 C21 C20 121.3(19) .
C21 C22 C17 118.9(17) .
C24 C23 P2 118.7(10) .
C24 C23 C28 120.1(12) .
C28 C23 P2 120.6(10) .
C25 C24 C23 118.0(15) .
C24 C25 C26 122.0(16) .
C27 C26 C25 118.5(15) .
C26 C27 C28 121.4(15) .
C27 C28 C23 119.9(14) .
C30 C29 P2 111.9(10) .
C34 C29 P2 115.7(12) .
C34 C29 C30 126.3(12) .
C29 C30 C31 116.7(15) .
C30 C31 C32 117.5(16) .
C33 C32 C31 123.1(16) .
C32 C33 C34 118.7(17) .
C29 C34 C33 113.5(17) .
C36 C35 P3 122.4(11) .
C36 C35 C40 120.7(13) .
C40 C35 P3 116.9(10) .
C35 C36 C37 118.0(16) .
C38 C37 C36 123.4(16) .
C37 C38 C39 118.5(16) .
C38 C39 C40 120.0(17) .
C35 C40 C39 118.5(15) .
C42 C41 P3 120.4(9) .
C46 C41 P3 118.1(9) .
C46 C41 C42 121.2(12) .
C43 C42 C41 119.0(12) .
C44 C43 C42 120.3(13) .
C45 C44 C43 121.3(13) .
C44 C45 C46 119.7(14) .
C41 C46 C45 118.5(14) .
O11 C47 N15 122.3(11) .
O11 C47 C48 126.7(11) .
N15 C47 C48 110.9(10) .
C47 C48 P3 128.0(9) .
C49 C48 P3 125.3(9) .
C49 C48 C47 106.7(10) .
C48 C49 P4 123.2(9) .
C48 C49 C50 109.6(10) .
C50 C49 P4 127.0(9) .
O13 C50 N15 126.5(11) .
O13 C50 C49 127.6(12) .
N15 C50 C49 105.8(10) .
N15 C51 C52 117.8(12) .
C56 C51 N15 119.5(13) .
C56 C51 C52 122.7(13) .
C51 C52 C53 116.7(16) .
C54 C53 C52 119.8(18) .
C55 C54 C53 121.2(17) .
C54 C55 C56 120.3(17) .
C51 C56 C55 119.2(16) .
C58 C57 P4 119.8(11) .
C62 C57 P4 118.4(9) .
C62 C57 C58 121.6(15) .
C59 C58 C57 115.8(15) .
C58 C59 C60 121.5(16) .
C61 C60 C59 122.7(16) .
C60 C61 C62 116.1(17) .
C57 C62 C61 122.2(16) .
C64 C63 P4 117.5(10) .
C64 C63 C68 118.3(12) .
C68 C63 P4 124.0(9) .
C65 C64 C63 121.1(15) .
C66 C65 C64 120.7(15) .
C65 C66 C67 119.6(14) .
C68 C67 C66 120.9(14) .
C67 C68 C63 119.5(13) .
Cl5 C71 Cl6 117.8(18) .
C69 Cl2 Cl3A 114(3) 1_454
Cl2 C69 Cl1 110.4(12) .
C70A Cl3A Cl2 115(10) 1_656
F1 P5 F2 89.9(8) .
F1 P5 F3 87.1(9) .
F1 P5 F4 91.2(8) .
F1 P5 F5 93.5(10) .
F1 P5 F6 179.0(9) .
F2 P5 F3 90.1(11) .
F2 P5 F4 178.9(9) .
F2 P5 F5 92.9(12) .
F2 P5 F6 89.6(9) .
F3 P5 F4 89.8(9) .
F3 P5 F5 176.9(10) .
F3 P5 F6 92.0(8) .
F4 P5 F5 87.1(10) .
F4 P5 F6 89.2(9) .
F5 P5 F6 87.4(8) .
Cl3A C70A Cl4 111.3(18) .
Cl4 C70B Cl3B 104.5(13) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.400(3) .
Au1 P2 2.398(3) .
Au1 P3 2.404(3) .
Au1 P4 2.395(3) .
P1 C1 1.802(12) .
P1 C7 1.807(11) .
P1 C14 1.814(12) .
P2 C15 1.774(13) .
P2 C23 1.817(12) .
P2 C29 1.960(15) .
P3 C35 1.847(12) .
P3 C41 1.813(12) .
P3 C48 1.812(12) .
P4 C49 1.828(11) .
P4 C57 1.867(15) .
P4 C63 1.796(12) .
O10 C13 1.189(14) .
O11 C47 1.286(14) .
O13 C50 1.192(14) .
O14 C16 1.247(15) .
N7 C13 1.384(16) .
N7 C16 1.362(17) .
N7 C17 1.408(17) .
N15 C47 1.363(16) .
N15 C50 1.441(16) .
N15 C51 1.398(15) .
C1 C2 1.405(17) .
C1 C6 1.381(17) .
C2 C3 1.381(19) .
C3 C4 1.36(2) .
C4 C5 1.37(2) .
C5 C6 1.392(16) .
C7 C8 1.376(17) .
C7 C12 1.406(17) .
C8 C9 1.408(19) .
C9 C10 1.35(2) .
C10 C11 1.38(2) .
C11 C12 1.36(2) .
C13 C14 1.498(16) .
C14 C15 1.387(16) .
C15 C16 1.533(16) .
C17 C18 1.361(19) .
C17 C22 1.40(2) .
C18 C19 1.36(2) .
C19 C20 1.38(3) .
C20 C21 1.43(3) .
C21 C22 1.34(3) .
C23 C24 1.380(19) .
C23 C28 1.395(18) .
C24 C25 1.38(2) .
C25 C26 1.40(3) .
C26 C27 1.35(2) .
C27 C28 1.366(19) .
C29 C30 1.346(17) .
C29 C34 1.329(18) .
C30 C31 1.355(19) .
C31 C32 1.38(3) .
C32 C33 1.35(3) .
C33 C34 1.41(2) .
C35 C36 1.339(19) .
C35 C40 1.364(18) .
C36 C37 1.41(2) .
C37 C38 1.30(3) .
C38 C39 1.36(3) .
C39 C40 1.41(2) .
C41 C42 1.405(17) .
C41 C46 1.359(18) .
C42 C43 1.38(2) .
C43 C44 1.36(2) .
C44 C45 1.36(2) .
C45 C46 1.429(18) .
C47 C48 1.487(16) .
C48 C49 1.312(17) .
C49 C50 1.512(15) .
C51 C52 1.41(2) .
C51 C56 1.32(2) .
C52 C53 1.42(2) .
C53 C54 1.36(3) .
C54 C55 1.35(3) .
C55 C56 1.41(2) .
C57 C58 1.405(17) .
C57 C62 1.335(15) .
C58 C59 1.35(2) .
C59 C60 1.37(3) .
C60 C61 1.35(3) .
C61 C62 1.37(2) .
C63 C64 1.390(18) .
C63 C68 1.407(17) .
C64 C65 1.38(2) .
C65 C66 1.34(2) .
C66 C67 1.40(2) .
C67 C68 1.375(18) .
Cl5 C71 1.748(19) .
Cl6 C71 1.752(19) .
Cl4 C70A 1.77(2) .
Cl4 C70B 1.742(19) .
Cl1 C69 1.74(2) .
Cl2 C69 1.74(2) .
Cl2 Cl3A 1.97(8) 1_454
Cl3A Cl2 1.97(8) 1_656
Cl3A C70A 1.76(2) .
P5 F1 1.561(12) .
P5 F2 1.565(14) .
P5 F3 1.566(12) .
P5 F4 1.578(14) .
P5 F5 1.589(14) .
P5 F6 1.595(13) .
C70B Cl3B 1.790(19) .
