#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:03:04 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058742.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_7058742
loop_
_publ_author_name
'Belyaev, Andrey'
'Kolesnikov, Ilya'
'Melnikov, Alexei S.'
'Gurzhiy, Vladislav V.'
'Tunik, Sergey P.'
'Koshevoy, Igor O.'
_publ_section_title
;
 Solution versus solid-state dual emission of the Au(i)-alkynyl
 diphosphine complexes via modification of polyaromatic spacers
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13741
_journal_paper_doi               10.1039/C9NJ03426A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C64 H48 Au2 O2 P2, 4(C H2 Cl2)'
_chemical_formula_sum            'C68 H56 Au2 Cl8 O2 P2'
_chemical_formula_weight         1644.60
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-03-17 deposited with the CCDC.    2019-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                102.5430(10)
_cell_angle_beta                 98.0120(10)
_cell_angle_gamma                95.7660(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1677(3)
_cell_length_b                   13.2137(4)
_cell_length_c                   14.0242(4)
_cell_measurement_reflns_used    9413
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.52
_cell_measurement_theta_min      2.59
_cell_volume                     1627.06(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94475
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.920
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.5467
_exptl_absorpt_correction_T_min  0.0653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2007'
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         9467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0208P)²+1.4783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9066
_reflns_number_total             9467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03426a2.cif
_cod_data_source_block           Complex_13
_cod_depositor_comments
'Adding full bibliography for 7058741--7058748.cif.'
_cod_database_code               7058742
_shelxl_version_number           2013-4
_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_max   0.639
_shelx_estimated_absorpt_t_min   0.439
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36A) = Uanis(C37A) = Uanis(C38A)
Uanis(C39A) = Uanis(C35B) = Uanis(C37A) = Uanis(C36A) = Uanis(C38A) =
Uanis(C39B) = Uanis(C36B) = Uanis(C37B) = Uanis(C35A) = Uanis(C38A)
3. Others
 Fixed Sof: C35A(0.5) H35A(0.5) C35B(0.5) H35B(0.5) C36A(0.5) H36A(0.5)
 C36B(0.5) H36B(0.5) C37A(0.5) H37A(0.5) C37B(0.5) H37B(0.5) C38A(0.5)
 H38A(0.5) C38B(0.5) H38B(0.5) C39A(0.5) H39A(0.5) C39B(0.5) H39B(0.5)
 Cl2A(0.25) Cl2B(0.5) Cl2C(0.25) C41A(0.25) H41A(0.25) H41B(0.25) C41B(0.5)
 H41C(0.5) H41D(0.5) C41C(0.25) H41E(0.25) H41F(0.25) Cl4A(0.75) Cl4B(0.25)
 H40A(0.75) H40B(0.75) H40C(0.25) H40D(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C41A(H41A,H41B), C41B(H41C,H41D), C41C(H41E,H41F), C40(H40A,H40B), C40(H40C,
 H40D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
  C32(H32), C33(H33), C35A(H35A), C35B(H35B), C36A(H36A), C36B(H36B),
 C37A(H37A), C37B(H37B), C38A(H38A), C38B(H38B), C39A(H39A), C39B(H39B)
;
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.30674(2) 0.30090(2) 0.62403(2) 0.01367(2) Uani 1 1 d . . . .
P1 P 0.19867(4) 0.28977(3) 0.75820(3) 0.01275(7) Uani 1 1 d . . . .
O1 O 0.51708(15) 0.45425(10) 0.34056(10) 0.0204(2) Uani 1 1 d . . . .
C1 C 0.31562(17) 0.36615(12) 0.87143(11) 0.0133(3) Uani 1 1 d . . . .
C2 C 0.41312(18) 0.45079(12) 0.86674(11) 0.0136(3) Uani 1 1 d . . . .
H2 H 0.4191 0.4675 0.8047 0.016 Uiso 1 1 calc R . . .
C3 C 0.50449(17) 0.51299(12) 0.95376(11) 0.0126(3) Uani 1 1 d . . . .
C4 C 0.60577(19) 0.60028(13) 0.95089(12) 0.0161(3) Uani 1 1 d . . . .
H4 H 0.6126 0.6182 0.8895 0.019 Uiso 1 1 calc R . . .
C5 C 0.69400(19) 0.65915(13) 1.03589(12) 0.0167(3) Uani 1 1 d . . . .
H5 H 0.7619 0.7171 1.0328 0.020 Uiso 1 1 calc R . . .
C11 C 0.40859(18) 0.31994(13) 0.51031(12) 0.0169(3) Uani 1 1 d . . . .
C12 C 0.46933(18) 0.33613(13) 0.44344(12) 0.0168(3) Uani 1 1 d . . . .
C15 C 0.54018(18) 0.35339(13) 0.35818(12) 0.0150(3) Uani 1 1 d . . . .
C16 C 0.02191(19) 0.34022(15) 0.75847(13) 0.0192(3) Uani 1 1 d . . . .
C17 C -0.0952(3) 0.2931(3) 0.68395(19) 0.0519(8) Uani 1 1 d . . . .
H17 H -0.0845 0.2323 0.6364 0.062 Uiso 1 1 calc R . . .
C18 C -0.2292(3) 0.3347(3) 0.6783(2) 0.0609(10) Uani 1 1 d . . . .
H18 H -0.3093 0.3020 0.6267 0.073 Uiso 1 1 calc R . . .
C19 C -0.2465(3) 0.4215(2) 0.7459(2) 0.0422(6) Uani 1 1 d . . . .
H19 H -0.3380 0.4495 0.7412 0.051 Uiso 1 1 calc R . . .
C20 C -0.1313(3) 0.4685(2) 0.8208(2) 0.0481(7) Uani 1 1 d . . . .
H20 H -0.1434 0.5289 0.8684 0.058 Uiso 1 1 calc R . . .
C21 C 0.0037(2) 0.42801(18) 0.82761(19) 0.0343(5) Uani 1 1 d . . . .
H21 H 0.0831 0.4608 0.8797 0.041 Uiso 1 1 calc R . . .
C22 C 0.16726(19) 0.15859(13) 0.77749(12) 0.0166(3) Uani 1 1 d . . . .
C23 C 0.0498(2) 0.12453(15) 0.82034(16) 0.0263(4) Uani 1 1 d . . . .
H23 H -0.0212 0.1697 0.8383 0.032 Uiso 1 1 calc R . . .
C24 C 0.0359(3) 0.02407(17) 0.83699(19) 0.0349(5) Uani 1 1 d . . . .
H24 H -0.0453 0.0008 0.8658 0.042 Uiso 1 1 calc R . . .
C25 C 0.1385(3) -0.04123(17) 0.8121(2) 0.0402(5) Uani 1 1 d . . . .
H25 H 0.1289 -0.1095 0.8240 0.048 Uiso 1 1 calc R . . .
C26 C 0.2560(3) -0.0075(2) 0.7696(3) 0.0525(8) Uani 1 1 d . . . .
H26 H 0.3275 -0.0526 0.7526 0.063 Uiso 1 1 calc R . . .
C27 C 0.2700(3) 0.09203(18) 0.7516(2) 0.0370(5) Uani 1 1 d . . . .
H27 H 0.3502 0.1145 0.7216 0.044 Uiso 1 1 calc R . . .
C28 C 0.4588(2) 0.27592(13) 0.26320(12) 0.0171(3) Uani 1 1 d . . . .
C29 C 0.3040(2) 0.26811(17) 0.24223(15) 0.0258(4) Uani 1 1 d . . . .
H29 H 0.2521 0.3087 0.2873 0.031 Uiso 1 1 calc R . . .
C30 C 0.2255(3) 0.20111(19) 0.15560(17) 0.0369(5) Uani 1 1 d . . . .
H30 H 0.1203 0.1964 0.1416 0.044 Uiso 1 1 calc R . . .
C31 C 0.3004(3) 0.14129(18) 0.08980(17) 0.0415(6) Uani 1 1 d . . . .
H31 H 0.2468 0.0946 0.0313 0.050 Uiso 1 1 calc R . . .
C32 C 0.4527(3) 0.14974(17) 0.10954(17) 0.0390(5) Uani 1 1 d . . . .
H32 H 0.5040 0.1090 0.0642 0.047 Uiso 1 1 calc R . . .
C33 C 0.5330(2) 0.21769(15) 0.19563(14) 0.0260(4) Uani 1 1 d . . . .
H33 H 0.6385 0.2239 0.2078 0.031 Uiso 1 1 calc R . . .
C34 C 0.70576(19) 0.34362(16) 0.37867(13) 0.0204(3) Uani 1 1 d . . . .
C35A C 0.7619(6) 0.2677(5) 0.4172(5) 0.0279(4) Uani 0.5 1 d . P A 1
H35A H 0.6967 0.2163 0.4341 0.033 Uiso 0.5 1 calc R P A 1
C35B C 0.7387(6) 0.2470(5) 0.4058(5) 0.0279(4) Uani 0.5 1 d . P A 2
H35B H 0.6609 0.1977 0.4133 0.033 Uiso 0.5 1 calc R P A 2
C36A C 0.9156(5) 0.2639(4) 0.4325(4) 0.0279(4) Uani 0.5 1 d . P A 1
H36A H 0.9530 0.2086 0.4574 0.033 Uiso 0.5 1 calc R P A 1
C36B C 0.8864(5) 0.2277(4) 0.4205(4) 0.0279(4) Uani 0.5 1 d . P A 2
H36B H 0.9092 0.1645 0.4371 0.033 Uiso 0.5 1 calc R P A 2
C37A C 1.0123(5) 0.3393(4) 0.4118(4) 0.0279(4) Uani 0.5 1 d . P A 1
H37A H 1.1163 0.3369 0.4240 0.033 Uiso 0.5 1 calc R P A 1
C37B C 0.9996(5) 0.3008(4) 0.4107(4) 0.0279(4) Uani 0.5 1 d . P A 2
H37B H 1.1000 0.2880 0.4217 0.033 Uiso 0.5 1 calc R P A 2
C38A C 0.9595(7) 0.4177(5) 0.3737(5) 0.0279(4) Uani 0.5 1 d . P A 1
H38A H 1.0273 0.4700 0.3603 0.033 Uiso 0.5 1 calc R P A 1
C38B C 0.9671(7) 0.3906(5) 0.3856(5) 0.0387(14) Uani 0.5 1 d . P A 2
H38B H 1.0456 0.4400 0.3790 0.046 Uiso 0.5 1 calc R P A 2
C39A C 0.8046(7) 0.4219(6) 0.3540(4) 0.0279(4) Uani 0.5 1 d . P A 1
H39A H 0.7672 0.4749 0.3253 0.033 Uiso 0.5 1 calc R P A 1
C39B C 0.8190(7) 0.4123(6) 0.3690(4) 0.0279(4) Uani 0.5 1 d . P A 2
H39B H 0.7991 0.4754 0.3510 0.033 Uiso 0.5 1 calc R P A 2
Cl1 Cl 0.16586(9) 0.02585(7) 0.46448(8) 0.0662(2) Uani 1 1 d . . . .
Cl2A Cl 0.3600(5) -0.0053(4) 0.3254(3) 0.0808(13) Uani 0.25 1 d . P B 1
Cl2B Cl 0.4385(4) -0.0042(4) 0.3881(4) 0.1567(18) Uani 0.5 1 d . P C 2
Cl2C Cl 0.3983(4) -0.0813(2) 0.3834(3) 0.0525(8) Uani 0.25 1 d . P D 3
C41A C 0.244(2) 0.0733(19) 0.3778(18) 0.039(4) Uani 0.25 1 d . P B 1
H41A H 0.2994 0.1436 0.4088 0.046 Uiso 0.25 1 calc R P B 1
H41B H 0.1638 0.0811 0.3255 0.046 Uiso 0.25 1 calc R P B 1
C41B C 0.2885(15) 0.0530(11) 0.3834(11) 0.047(4) Uani 0.5 1 d . P C 2
H41C H 0.2334 0.0318 0.3147 0.057 Uiso 0.5 1 calc R P C 2
H41D H 0.3189 0.1296 0.3986 0.057 Uiso 0.5 1 calc R P C 2
C41C C 0.322(3) 0.032(2) 0.4013(19) 0.063(7) Uani 0.25 1 d . P D 3
H41E H 0.2896 0.0477 0.3363 0.076 Uiso 0.25 1 calc R P D 3
H41F H 0.3981 0.0901 0.4403 0.076 Uiso 0.25 1 calc R P D 3
Cl3C Cl 0.15736(15) 0.69762(9) -0.04157(9) 0.0898(3) Uani 1 1 d . . . .
Cl4A Cl 0.3224(3) 0.87879(15) 0.0972(2) 0.0698(7) Uani 0.75 1 d . P E 1
Cl4B Cl 0.3433(9) 0.8477(6) 0.1189(6) 0.080(2) Uani 0.25 1 d . P E 2
C40 C 0.3008(4) 0.7380(3) 0.0586(3) 0.0657(10) Uani 1 1 d . . . .
H40A H 0.3942 0.7148 0.0395 0.079 Uiso 0.75 1 calc R P E 1
H40B H 0.2774 0.7068 0.1137 0.079 Uiso 0.75 1 calc R P E 1
H40C H 0.2799 0.6948 0.1059 0.079 Uiso 0.25 1 calc R P E 2
H40D H 0.3916 0.7165 0.0338 0.079 Uiso 0.25 1 calc R P E 2
H1 H 0.532(3) 0.494(2) 0.389(2) 0.040(8) Uiso 1 1 d . . . .
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'
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_1
_geom_angle_site_symmetry_3
C11 Au1 P1 176.31(5) . .
C1 P1 Au1 110.88(5) . .
C16 P1 Au1 114.55(6) . .
C16 P1 C1 104.75(8) . .
C22 P1 Au1 114.43(6) . .
C22 P1 C1 104.97(7) . .
C22 P1 C16 106.38(8) . .
C15 O1 H1 109(2) . .
C2 C1 P1 118.93(12) . .
C2 C1 C5 120.02(15) . 2_667
C5 C1 P1 121.04(12) 2_667 .
C1 C2 H2 119.8 . .
C1 C2 C3 120.47(14) . .
C3 C2 H2 119.8 . .
C2 C3 C3 119.39(18) . 2_667
C2 C3 C4 121.56(14) . .
C4 C3 C3 119.05(18) . 2_667
C3 C4 H4 119.7 . .
C5 C4 C3 120.68(14) . .
C5 C4 H4 119.7 . .
C1 C5 H5 119.8 2_667 .
C4 C5 C1 120.39(15) . 2_667
C4 C5 H5 119.8 . .
C12 C11 Au1 177.03(15) . .
C11 C12 C15 177.92(18) . .
O1 C15 C12 109.84(13) . .
O1 C15 C28 103.99(13) . .
O1 C15 C34 111.33(14) . .
C12 C15 C28 109.32(14) . .
C12 C15 C34 109.70(13) . .
C34 C15 C28 112.53(14) . .
C17 C16 P1 118.88(16) . .
C17 C16 C21 119.08(18) . .
C21 C16 P1 121.93(15) . .
C16 C17 H17 119.9 . .
C16 C17 C18 120.1(2) . .
C18 C17 H17 119.9 . .
C17 C18 H18 119.6 . .
C19 C18 C17 120.7(2) . .
C19 C18 H18 119.6 . .
C18 C19 H19 120.1 . .
C18 C19 C20 119.7(2) . .
C20 C19 H19 120.1 . .
C19 C20 H20 119.8 . .
C19 C20 C21 120.4(2) . .
C21 C20 H20 119.8 . .
C16 C21 C20 120.0(2) . .
C16 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 P1 123.01(14) . .
C27 C22 P1 117.51(14) . .
C27 C22 C23 119.43(17) . .
C22 C23 H23 120.0 . .
C22 C23 C24 120.05(19) . .
C24 C23 H23 120.0 . .
C23 C24 H24 119.8 . .
C25 C24 C23 120.4(2) . .
C25 C24 H24 119.8 . .
C24 C25 H25 120.1 . .
C24 C25 C26 119.8(2) . .
C26 C25 H25 120.1 . .
C25 C26 H26 119.8 . .
C25 C26 C27 120.3(2) . .
C27 C26 H26 119.8 . .
C22 C27 C26 120.0(2) . .
C22 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C29 C28 C15 118.21(16) . .
C33 C28 C15 122.66(16) . .
C33 C28 C29 119.05(17) . .
C28 C29 H29 119.8 . .
C30 C29 C28 120.4(2) . .
C30 C29 H29 119.8 . .
C29 C30 H30 119.9 . .
C31 C30 C29 120.1(2) . .
C31 C30 H30 119.9 . .
C30 C31 H31 120.2 . .
C32 C31 C30 119.7(2) . .
C32 C31 H31 120.2 . .
C31 C32 H32 119.6 . .
C31 C32 C33 120.8(2) . .
C33 C32 H32 119.6 . .
C28 C33 C32 120.0(2) . .
C28 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35A C34 C15 124.5(3) . .
C35A C34 C39A 119.6(3) . .
C35B C34 C15 114.7(2) . .
C39A C34 C15 115.9(2) . .
C39B C34 C15 126.3(3) . .
C39B C34 C35B 118.9(3) . .
C34 C35A H35A 119.7 . .
C34 C35A C36A 120.7(4) . .
C36A C35A H35A 119.7 . .
C34 C35B H35B 120.4 . .
C36B C35B C34 119.1(4) . .
C36B C35B H35B 120.4 . .
C35A C36A H36A 119.7 . .
C37A C36A C35A 120.7(4) . .
C37A C36A H36A 119.7 . .
C35B C36B H36B 120.0 . .
C37B C36B C35B 120.1(4) . .
C37B C36B H36B 120.0 . .
C36A C37A H37A 119.9 . .
C38A C37A C36A 120.2(4) . .
C38A C37A H37A 119.9 . .
C36B C37B H37B 120.0 . .
C38B C37B C36B 120.1(4) . .
C38B C37B H37B 120.0 . .
C37A C38A H38A 119.6 . .
C37A C38A C39A 120.7(5) . .
C39A C38A H38A 119.6 . .
C37B C38B H38B 119.3 . .
C37B C38B C39B 121.4(5) . .
C39B C38B H38B 119.3 . .
C34 C39A H39A 121.0 . .
C38A C39A C34 118.1(4) . .
C38A C39A H39A 121.0 . .
C34 C39B C38B 120.3(5) . .
C34 C39B H39B 119.8 . .
C38B C39B H39B 119.8 . .
Cl1 C41A Cl2A 112.3(14) . .
Cl1 C41A H41A 109.1 . .
Cl1 C41A H41B 109.1 . .
Cl2A C41A H41A 109.1 . .
Cl2A C41A H41B 109.1 . .
H41A C41A H41B 107.9 . .
Cl1 C41B H41C 108.4 . .
Cl1 C41B H41D 108.4 . .
Cl2B C41B Cl1 115.6(8) . .
Cl2B C41B H41C 108.4 . .
Cl2B C41B H41D 108.4 . .
H41C C41B H41D 107.4 . .
Cl1 C41C H41E 109.1 . .
Cl1 C41C H41F 109.1 . .
Cl2C C41C Cl1 112.5(13) . .
Cl2C C41C H41E 109.1 . .
Cl2C C41C H41F 109.1 . .
H41E C41C H41F 107.8 . .
Cl3C C40 Cl4A 108.4(2) . .
Cl3C C40 H40A 110.0 . .
Cl3C C40 H40B 110.0 . .
Cl3C C40 H40C 106.1 . .
Cl3C C40 H40D 106.1 . .
Cl4A C40 H40A 110.0 . .
Cl4A C40 H40B 110.0 . .
Cl4B C40 Cl3C 125.1(4) . .
Cl4B C40 H40C 106.1 . .
Cl4B C40 H40D 106.1 . .
H40A C40 H40B 108.4 . .
H40C C40 H40D 106.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2703(4) .
Au1 C11 2.0052(17) .
P1 C1 1.8170(16) .
P1 C16 1.8133(17) .
P1 C22 1.8127(17) .
O1 C15 1.438(2) .
O1 H1 0.75(3) .
C1 C2 1.379(2) .
C1 C5 1.423(2) 2_667
C2 H2 0.9500 .
C2 C3 1.417(2) .
C3 C3 1.423(3) 2_667
C3 C4 1.418(2) .
C4 H4 0.9500 .
C4 C5 1.372(2) .
C5 C1 1.423(2) 2_667
C5 H5 0.9500 .
C11 C12 1.202(2) .
C12 C15 1.486(2) .
C15 C28 1.535(2) .
C15 C34 1.529(2) .
C16 C17 1.379(3) .
C16 C21 1.382(3) .
C17 H17 0.9500 .
C17 C18 1.395(3) .
C18 H18 0.9500 .
C18 C19 1.358(4) .
C19 H19 0.9500 .
C19 C20 1.372(4) .
C20 H20 0.9500 .
C20 C21 1.396(3) .
C21 H21 0.9500 .
C22 C23 1.387(2) .
C22 C27 1.384(3) .
C23 H23 0.9500 .
C23 C24 1.394(3) .
C24 H24 0.9500 .
C24 C25 1.369(4) .
C25 H25 0.9500 .
C25 C26 1.383(4) .
C26 H26 0.9500 .
C26 C27 1.389(3) .
C27 H27 0.9500 .
C28 C29 1.396(3) .
C28 C33 1.386(3) .
C29 H29 0.9500 .
C29 C30 1.392(3) .
C30 H30 0.9500 .
C30 C31 1.385(4) .
C31 H31 0.9500 .
C31 C32 1.373(4) .
C32 H32 0.9500 .
C32 C33 1.398(3) .
C33 H33 0.9500 .
C34 C35A 1.351(7) .
C34 C35B 1.457(7) .
C34 C39A 1.437(7) .
C34 C39B 1.350(7) .
C35A H35A 0.9500 .
C35A C36A 1.402(6) .
C35B H35B 0.9500 .
C35B C36B 1.398(6) .
C36A H36A 0.9500 .
C36A C37A 1.373(6) .
C36B H36B 0.9500 .
C36B C37B 1.387(6) .
C37A H37A 0.9500 .
C37A C38A 1.364(6) .
C37B H37B 0.9500 .
C37B C38B 1.358(7) .
C38A H38A 0.9500 .
C38A C39A 1.418(8) .
C38B H38B 0.9500 .
C38B C39B 1.413(7) .
C39A H39A 0.9500 .
C39B H39B 0.9500 .
Cl1 C41A 1.69(3) .
Cl1 C41B 1.772(17) .
Cl1 C41C 1.79(3) .
Cl2A C41A 1.69(2) .
Cl2B C41B 1.634(12) .
Cl2C C41C 1.70(3) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C41C H41E 0.9900 .
C41C H41F 0.9900 .
Cl3C C40 1.734(4) .
Cl4A C40 1.804(4) .
Cl4B C40 1.494(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C40 H40C 0.9900 .
C40 H40D 0.9900 .
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
Au1 P1 C1 C2 26.47(14) . .
Au1 P1 C1 C5 -154.56(12) . 2_667
Au1 P1 C16 C17 62.3(2) . .
Au1 P1 C16 C21 -113.81(17) . .
Au1 P1 C22 C23 -149.06(15) . .
Au1 P1 C22 C27 33.77(19) . .
P1 C1 C2 C3 179.10(12) . .
P1 C16 C17 C18 -175.5(3) . .
P1 C16 C21 C20 175.4(2) . .
P1 C22 C23 C24 -177.17(17) . .
P1 C22 C27 C26 176.6(2) . .
O1 C15 C28 C29 -66.86(18) . .
O1 C15 C28 C33 109.91(17) . .
O1 C15 C34 C35A 165.9(4) . .
O1 C15 C34 C35B 174.9(3) . .
O1 C15 C34 C39A -14.3(4) . .
O1 C15 C34 C39B -8.6(4) . .
C1 P1 C16 C17 -176.0(2) . .
C1 P1 C16 C21 7.9(2) . .
C1 P1 C22 C23 89.16(17) . .
C1 P1 C22 C27 -88.01(18) . .
C1 C2 C3 C3 0.4(3) . 2_667
C1 C2 C3 C4 179.90(15) . .
C2 C3 C4 C5 -179.57(16) . .
C3 C3 C4 C5 -0.1(3) 2_667 .
C3 C4 C5 C1 -0.5(3) . 2_667
C5 C1 C2 C3 0.1(2) 2_667 .
C12 C15 C28 C29 50.4(2) . .
C12 C15 C28 C33 -132.84(17) . .
C12 C15 C34 C35A 44.1(4) . .
C12 C15 C34 C35B 53.1(3) . .
C12 C15 C34 C39A -136.1(3) . .
C12 C15 C34 C39B -130.4(4) . .
C15 C28 C29 C30 178.20(17) . .
C15 C28 C33 C32 -178.85(17) . .
C15 C34 C35A C36A 179.2(4) . .
C15 C34 C35B C36B 176.4(4) . .
C15 C34 C39A C38A 178.6(5) . .
C15 C34 C39B C38B -176.7(4) . .
C16 P1 C1 C2 -97.59(14) . .
C16 P1 C1 C5 81.37(15) . 2_667
C16 P1 C22 C23 -21.53(18) . .
C16 P1 C22 C27 161.30(17) . .
C16 C17 C18 C19 -0.2(5) . .
C17 C16 C21 C20 -0.7(4) . .
C17 C18 C19 C20 -0.4(5) . .
C18 C19 C20 C21 0.4(5) . .
C19 C20 C21 C16 0.1(4) . .
C21 C16 C17 C18 0.7(4) . .
C22 P1 C1 C2 150.54(13) . .
C22 P1 C1 C5 -30.49(15) . 2_667
C22 P1 C16 C17 -65.2(2) . .
C22 P1 C16 C21 118.73(18) . .
C22 C23 C24 C25 0.6(4) . .
C23 C22 C27 C26 -0.7(4) . .
C23 C24 C25 C26 -0.4(4) . .
C24 C25 C26 C27 -0.3(5) . .
C25 C26 C27 C22 0.9(5) . .
C27 C22 C23 C24 0.0(3) . .
C28 C15 C34 C35A -77.9(4) . .
C28 C15 C34 C35B -68.8(3) . .
C28 C15 C34 C39A 102.0(4) . .
C28 C15 C34 C39B 107.6(4) . .
C28 C29 C30 C31 0.3(3) . .
C29 C28 C33 C32 -2.1(3) . .
C29 C30 C31 C32 -1.1(3) . .
C30 C31 C32 C33 0.3(3) . .
C31 C32 C33 C28 1.3(3) . .
C33 C28 C29 C30 1.3(3) . .
C34 C15 C28 C29 172.53(15) . .
C34 C15 C28 C33 -10.7(2) . .
C34 C35A C36A C37A 2.3(8) . .
C34 C35B C36B C37B 1.0(8) . .
C35A C34 C35B C36B -40(2) . .
C35A C34 C39A C38A -1.6(7) . .
C35A C34 C39B C38B 8.1(7) . .
C35A C36A C37A C38A -1.6(8) . .
C35B C34 C35A C36A 138(3) . .
C35B C34 C39A C38A -12.2(9) . .
C35B C34 C39B C38B -0.3(7) . .
C35B C36B C37B C38B -0.9(8) . .
C36A C37A C38A C39A -0.7(9) . .
C36B C37B C38B C39B 0.2(9) . .
C37A C38A C39A C34 2.3(9) . .
C37B C38B C39B C34 0.5(9) . .
C39A C34 C35A C36A -0.6(7) . .
C39A C34 C35B C36B 7.0(8) . .
C39A C34 C39B C38B -150(3) . .
C39B C34 C35A C36A -5.5(7) . .
C39B C34 C35B C36B -0.4(7) . .
C39B C34 C39A C38A 22(2) . .
C41A Cl1 C41B Cl2B -180(5) . .
C41A Cl1 C41C Cl2C -146(4) . .
C41B Cl1 C41A Cl2A 25(3) . .
C41B Cl1 C41C Cl2C -143(5) . .
C41C Cl1 C41A Cl2A 28.0(19) . .
C41C Cl1 C41B Cl2B 6(4) . .
