#------------------------------------------------------------------------------
#$Date: 2016-07-01 15:04:40 +0300 (Fri, 01 Jul 2016) $
#$Revision: 184118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119090.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_7119090
loop_
_publ_author_name
'Long Huang'
'Frank Rominger'
'Matthias Rudolph'
'A. Stephen K. Hashmi'
_publ_section_title
;
 A general access to organogold(III) complexes by oxidative addition of
 diazonium salts
;
_journal_name_full               Chem.Commun.
_journal_page_first              6435
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C26.5 H38.5 Au Cl6.5 F3 P'
_chemical_formula_weight         872.43
_chemical_name_common            '7c in manuscript'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-11 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.632(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1272(4)
_cell_length_b                   14.5748(5)
_cell_length_c                   18.6371(5)
_cell_measurement_reflns_used    43152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.81
_cell_measurement_theta_min      3.67
_cell_volume                     3272.09(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21080
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.168
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'Genix3D Cu HF'
_exptl_absorpt_coefficient_mu    14.088
_exptl_absorpt_correction_T_max  5.336
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       'rhombus plate'
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.573
_refine_diff_density_min         -3.220
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6636
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0774P)²+8.9205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1434
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5335
_reflns_number_total             6636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc02199a2.cif
_cod_data_source_block           lh7
_cod_original_formula_sum        'C26.50 H38.50 Au Cl6.50 F3 P'
_cod_database_code               7119090
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.872
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.60682(2) 0.54225(2) 0.64122(2) 0.02330(12) Uani 1 1 d . . . . .
Cl1 Cl 0.58510(14) 0.68785(11) 0.58675(9) 0.0317(4) Uani 1 1 d . . . . .
Cl2 Cl 0.50910(14) 0.59554(12) 0.73565(9) 0.0336(4) Uani 1 1 d . . . . .
P1 P 0.63263(13) 0.40031(12) 0.69744(8) 0.0245(3) Uani 1 1 d . . . . .
C11 C 0.5019(5) 0.3362(5) 0.6922(3) 0.0269(14) Uani 1 1 d . . . . .
H11 H 0.5203 0.2752 0.7151 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4542(6) 0.3166(5) 0.6131(4) 0.0329(16) Uani 1 1 d . . . . .
H12A H 0.4309 0.3749 0.5887 0.039 Uiso 1 1 calc R U . . .
H12B H 0.5123 0.2885 0.5870 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3551(6) 0.2520(6) 0.6107(4) 0.0366(17) Uani 1 1 d . . . . .
H13A H 0.3245 0.2415 0.5598 0.044 Uiso 1 1 calc R U . . .
H13B H 0.3799 0.1920 0.6318 0.044 Uiso 1 1 calc R U . . .
C14 C 0.2656(6) 0.2901(6) 0.6516(4) 0.0417(19) Uani 1 1 d . . . . .
H14A H 0.2054 0.2443 0.6521 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2337 0.3457 0.6266 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3109(6) 0.3148(6) 0.7300(4) 0.0399(18) Uani 1 1 d . . . . .
H15A H 0.2515 0.3449 0.7538 0.048 Uiso 1 1 calc R U . . .
H15B H 0.3324 0.2578 0.7570 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4112(6) 0.3786(5) 0.7336(4) 0.0368(17) Uani 1 1 d . . . . .
H16A H 0.4412 0.3889 0.7846 0.044 Uiso 1 1 calc R U . . .
H16B H 0.3882 0.4387 0.7120 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6808(6) 0.4211(5) 0.7933(4) 0.0320(15) Uani 1 1 d . . . . .
H21 H 0.6155 0.4475 0.8143 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7107(7) 0.3327(6) 0.8362(4) 0.0408(18) Uani 1 1 d . . . . .
H22A H 0.6476 0.2892 0.8289 0.049 Uiso 1 1 calc R U . . .
H22B H 0.7757 0.3033 0.8180 0.049 Uiso 1 1 calc R U . . .
C23 C 0.7374(8) 0.3530(7) 0.9163(4) 0.054(2) Uani 1 1 d . . . . .
H23A H 0.6692 0.3745 0.9357 0.065 Uiso 1 1 calc R U . . .
H23B H 0.7619 0.2958 0.9419 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8255(9) 0.4239(7) 0.9307(4) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.8964 0.3990 0.9175 0.069 Uiso 1 1 calc R U . . .
H24B H 0.8356 0.4381 0.9830 0.069 Uiso 1 1 calc R U . . .
C25 C 0.7973(7) 0.5124(6) 0.8881(4) 0.044(2) Uani 1 1 d . . . . .
H25A H 0.8604 0.5557 0.8966 0.053 Uiso 1 1 calc R U . . .
H25B H 0.7317 0.5417 0.9056 0.053 Uiso 1 1 calc R U . . .
C26 C 0.7726(6) 0.4931(6) 0.8067(4) 0.0388(17) Uani 1 1 d . . . . .
H26A H 0.7490 0.5505 0.7809 0.047 Uiso 1 1 calc R U . . .
H26B H 0.8407 0.4707 0.7877 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7283(5) 0.3254(5) 0.6551(3) 0.0272(14) Uani 1 1 d . . . . .
H31 H 0.7062 0.3306 0.6019 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8513(6) 0.3570(6) 0.6677(4) 0.0349(16) Uani 1 1 d . . . . .
H32A H 0.8561 0.4231 0.6561 0.042 Uiso 1 1 calc R U . . .
H32B H 0.8803 0.3484 0.7191 0.042 Uiso 1 1 calc R U . . .
C33 C 0.9212(7) 0.3018(6) 0.6203(5) 0.045(2) Uani 1 1 d . . . . .
H33A H 0.9998 0.3210 0.6302 0.054 Uiso 1 1 calc R U . . .
H33B H 0.8961 0.3147 0.5689 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9121(7) 0.1993(7) 0.6343(5) 0.052(2) Uani 1 1 d . . . . .
H34A H 0.9535 0.1653 0.6000 0.062 Uiso 1 1 calc R U . . .
H34B H 0.9467 0.1854 0.6838 0.062 Uiso 1 1 calc R U . . .
C35 C 0.7921(7) 0.1667(6) 0.6260(4) 0.0442(19) Uani 1 1 d . . . . .
H35A H 0.7898 0.1013 0.6400 0.053 Uiso 1 1 calc R U . . .
H35B H 0.7608 0.1719 0.5747 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7203(7) 0.2227(5) 0.6727(4) 0.0369(17) Uani 1 1 d . . . . .
H36A H 0.7459 0.2123 0.7244 0.044 Uiso 1 1 calc R U . . .
H36B H 0.6421 0.2024 0.6634 0.044 Uiso 1 1 calc R U . . .
C41 C 0.6868(5) 0.5046(5) 0.5552(3) 0.0258(14) Uani 1 1 d . . . . .
C42 C 0.6368(5) 0.4475(4) 0.5018(3) 0.0241(14) Uani 1 1 d . . . . .
H42 H 0.5663 0.4214 0.5066 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6896(6) 0.4281(5) 0.4412(4) 0.0294(14) Uani 1 1 d . . . . .
H43 H 0.6547 0.3893 0.4045 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7931(6) 0.4654(5) 0.4343(4) 0.0272(15) Uani 1 1 d . . . . .
C45 C 0.8430(6) 0.5226(5) 0.4882(4) 0.0306(15) Uani 1 1 d . . . . .
H45 H 0.9140 0.5480 0.4837 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7907(6) 0.5430(5) 0.5483(4) 0.0289(15) Uani 1 1 d . . . . .
H46 H 0.8251 0.5828 0.5846 0.035 Uiso 1 1 calc R U . . .
C48 C 0.8505(6) 0.4418(5) 0.3707(4) 0.0335(16) Uani 1 1 d . . . . .
F11 F 0.8588(7) 0.3522(4) 0.3598(4) 0.096(2) Uani 1 1 d . . . . .
F12 F 0.9514(5) 0.4740(5) 0.3718(3) 0.088(2) Uani 1 1 d . . . . .
F13 F 0.7963(6) 0.4669(6) 0.3085(3) 0.107(3) Uani 1 1 d . . . . .
C51 C 1.1492(7) 0.2005(6) 0.4007(4) 0.052(2) Uani 1 1 d D . . . .
H51 H 1.2266 0.2255 0.4065 0.062 Uiso 1 1 calc R U . . .
Cl3 Cl 1.08764(19) 0.22790(17) 0.47803(12) 0.0580(6) Uani 1 1 d D . . . .
Cl4 Cl 1.1569(4) 0.0815(2) 0.3916(2) 0.1082(13) Uani 1 1 d D . . . .
Cl5 Cl 1.0773(2) 0.2497(2) 0.32347(12) 0.0684(7) Uani 1 1 d D . . . .
C52 C 0.5497(18) 0.9910(10) 0.5007(7) 0.093(9) Uani 0.5 1 d D . P A -1
H52 H 0.6263 1.0061 0.4895 0.112 Uiso 0.5 1 calc R U P A -1
Cl6 Cl 0.5180(10) 1.0547(9) 0.5700(6) 0.148(6) Uani 0.5 1 d D . P A -1
Cl7 Cl 0.5465(8) 0.8831(7) 0.5344(7) 0.151(4) Uani 0.5 1 d D . P A -1
Cl8 Cl 0.4591(10) 0.9904(12) 0.4224(7) 0.179(9) Uani 0.5 1 d D . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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
C41 Au1 P1 93.63(19) . .
C41 Au1 Cl1 86.75(19) . .
P1 Au1 Cl1 178.25(6) . .
C41 Au1 Cl2 175.68(19) . .
P1 Au1 Cl2 90.57(6) . .
Cl1 Au1 Cl2 89.09(6) . .
C11 P1 C31 105.0(3) . .
C11 P1 C21 108.1(3) . .
C31 P1 C21 111.7(3) . .
C11 P1 Au1 111.1(2) . .
C31 P1 Au1 113.2(2) . .
C21 P1 Au1 107.6(2) . .
C16 C11 C12 109.9(6) . .
C16 C11 P1 115.5(5) . .
C12 C11 P1 111.8(4) . .
C16 C11 H11 106.4 . .
C12 C11 H11 106.4 . .
P1 C11 H11 106.4 . .
C13 C12 C11 110.5(6) . .
C13 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
C13 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C14 C13 C12 111.7(7) . .
C14 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
C14 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
C13 C14 C15 111.5(6) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C16 C15 C14 112.2(6) . .
C16 C15 H15A 109.2 . .
C14 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 C11 110.1(6) . .
C15 C16 H16A 109.6 . .
C11 C16 H16A 109.6 . .
C15 C16 H16B 109.6 . .
C11 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C26 C21 C22 111.5(6) . .
C26 C21 P1 114.5(5) . .
C22 C21 P1 113.3(5) . .
C26 C21 H21 105.5 . .
C22 C21 H21 105.5 . .
P1 C21 H21 105.5 . .
C23 C22 C21 111.0(7) . .
C23 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 112.3(8) . .
C24 C23 H23A 109.1 . .
C22 C23 H23A 109.1 . .
C24 C23 H23B 109.1 . .
C22 C23 H23B 109.1 . .
H23A C23 H23B 107.9 . .
C23 C24 C25 112.2(7) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C24 C25 C26 111.3(7) . .
C24 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C21 C26 C25 110.0(7) . .
C21 C26 H26A 109.7 . .
C25 C26 H26A 109.7 . .
C21 C26 H26B 109.7 . .
C25 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C36 C31 C32 109.9(6) . .
C36 C31 P1 115.4(5) . .
C32 C31 P1 113.7(5) . .
C36 C31 H31 105.7 . .
C32 C31 H31 105.7 . .
P1 C31 H31 105.7 . .
C33 C32 C31 110.2(6) . .
C33 C32 H32A 109.6 . .
C31 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C32 C33 C34 111.3(7) . .
C32 C33 H33A 109.4 . .
C34 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
C34 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 112.1(7) . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C35 C34 H34B 109.2 . .
C33 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
C34 C35 C36 112.0(7) . .
C34 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
C34 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 C36 C31 110.1(6) . .
C35 C36 H36A 109.6 . .
C31 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C31 C36 H36B 109.6 . .
H36A C36 H36B 108.2 . .
C42 C41 C46 120.0(6) . .
C42 C41 Au1 121.2(5) . .
C46 C41 Au1 118.7(5) . .
C41 C42 C43 120.2(6) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
C44 C43 C42 120.2(6) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 119.4(6) . .
C43 C44 C48 119.8(6) . .
C45 C44 C48 120.8(6) . .
C46 C45 C44 120.9(6) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C45 C46 C41 119.4(6) . .
C45 C46 H46 120.3 . .
C41 C46 H46 120.3 . .
F12 C48 F13 106.6(8) . .
F12 C48 F11 105.6(7) . .
F13 C48 F11 100.2(7) . .
F12 C48 C44 115.4(6) . .
F13 C48 C44 114.0(6) . .
F11 C48 C44 113.7(7) . .
Cl3 C51 Cl4 109.8(4) . .
Cl3 C51 Cl5 111.5(4) . .
Cl4 C51 Cl5 110.8(5) . .
Cl3 C51 H51 108.2 . .
Cl4 C51 H51 108.2 . .
Cl5 C51 H51 108.2 . .
Cl6 C52 Cl7 102.2(10) . .
Cl6 C52 Cl8 118.5(13) . .
Cl7 C52 Cl8 105.7(11) . .
Cl6 C52 H52 110.0 . .
Cl7 C52 H52 110.0 . .
Cl8 C52 H52 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C41 2.042(6) .
Au1 P1 2.3237(17) .
Au1 Cl1 2.3540(16) .
Au1 Cl2 2.3636(16) .
P1 C11 1.833(7) .
P1 C31 1.836(7) .
P1 C21 1.839(7) .
C11 C16 1.543(9) .
C11 C12 1.547(9) .
C11 H11 1.0000 .
C12 C13 1.523(10) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.503(11) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.545(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.527(11) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C21 C26 1.529(11) .
C21 C22 1.538(10) .
C21 H21 1.0000 .
C22 C23 1.520(10) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.487(14) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.533(13) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.539(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C36 1.537(10) .
C31 C32 1.553(9) .
C31 H31 1.0000 .
C32 C33 1.523(10) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.523(13) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.522(12) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.534(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C41 C42 1.382(9) .
C41 C46 1.399(9) .
C42 C43 1.389(9) .
C42 H42 0.9500 .
C43 C44 1.387(10) .
C43 H43 0.9500 .
C44 C45 1.390(9) .
C44 C48 1.483(10) .
C45 C46 1.382(10) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C48 F12 1.308(10) .
C48 F13 1.317(10) .
C48 F11 1.327(9) .
C51 Cl3 1.745(8) .
C51 Cl4 1.747(8) .
C51 Cl5 1.748(8) .
C51 H51 1.0000 .
C52 Cl6 1.672(13) .
C52 Cl7 1.697(14) .
C52 Cl8 1.722(14) .
C52 H52 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C31 P1 C11 C16 172.0(5) . . . .
C21 P1 C11 C16 52.7(6) . . . .
Au1 P1 C11 C16 -65.2(5) . . . .
C31 P1 C11 C12 -61.3(6) . . . .
C21 P1 C11 C12 179.3(5) . . . .
Au1 P1 C11 C12 61.4(5) . . . .
C16 C11 C12 C13 -58.4(8) . . . .
P1 C11 C12 C13 172.0(5) . . . .
C11 C12 C13 C14 57.5(8) . . . .
C12 C13 C14 C15 -54.5(8) . . . .
C13 C14 C15 C16 53.7(9) . . . .
C14 C15 C16 C11 -54.9(8) . . . .
C12 C11 C16 C15 57.1(8) . . . .
P1 C11 C16 C15 -175.3(5) . . . .
C11 P1 C21 C26 -165.8(5) . . . .
C31 P1 C21 C26 79.1(6) . . . .
Au1 P1 C21 C26 -45.7(6) . . . .
C11 P1 C21 C22 64.7(6) . . . .
C31 P1 C21 C22 -50.4(6) . . . .
Au1 P1 C21 C22 -175.3(5) . . . .
C26 C21 C22 C23 55.3(9) . . . .
P1 C21 C22 C23 -173.6(6) . . . .
C21 C22 C23 C24 -54.4(10) . . . .
C22 C23 C24 C25 54.5(10) . . . .
C23 C24 C25 C26 -54.9(10) . . . .
C22 C21 C26 C25 -55.7(8) . . . .
P1 C21 C26 C25 173.9(5) . . . .
C24 C25 C26 C21 55.0(9) . . . .
C11 P1 C31 C36 -39.7(6) . . . .
C21 P1 C31 C36 77.3(6) . . . .
Au1 P1 C31 C36 -161.0(4) . . . .
C11 P1 C31 C32 -167.9(5) . . . .
C21 P1 C31 C32 -50.9(6) . . . .
Au1 P1 C31 C32 70.7(5) . . . .
C36 C31 C32 C33 59.0(8) . . . .
P1 C31 C32 C33 -170.0(5) . . . .
C31 C32 C33 C34 -56.9(8) . . . .
C32 C33 C34 C35 54.4(9) . . . .
C33 C34 C35 C36 -53.7(9) . . . .
C34 C35 C36 C31 55.5(9) . . . .
C32 C31 C36 C35 -57.8(8) . . . .
P1 C31 C36 C35 172.1(5) . . . .
C46 C41 C42 C43 0.0(10) . . . .
Au1 C41 C42 C43 175.4(5) . . . .
C41 C42 C43 C44 0.5(10) . . . .
C42 C43 C44 C45 -0.4(10) . . . .
C42 C43 C44 C48 177.9(6) . . . .
C43 C44 C45 C46 -0.2(10) . . . .
C48 C44 C45 C46 -178.5(7) . . . .
C44 C45 C46 C41 0.8(10) . . . .
C42 C41 C46 C45 -0.6(10) . . . .
Au1 C41 C46 C45 -176.1(5) . . . .
C43 C44 C48 F12 -174.5(7) . . . .
C45 C44 C48 F12 3.8(10) . . . .
C43 C44 C48 F13 61.6(10) . . . .
C45 C44 C48 F13 -120.1(9) . . . .
C43 C44 C48 F11 -52.4(10) . . . .
C45 C44 C48 F11 125.9(8) . . . .
