#------------------------------------------------------------------------------
#$Date: 2025-03-04 07:27:41 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718255.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_7718255
loop_
_publ_author_name
'Luginin, Maksim'
'Snetkov, Dmitry'
'Sizova, Anastasia'
'Paderina, Aleksandra'
'Sizov, Vladimir'
'Grachova, Elena'
_publ_section_title
;
 Cyclometalated Au(III) complexes with alkynylphosphine oxide ligands:
 synthesis and photophysical properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2950
_journal_page_last               2963
_journal_paper_doi               10.1039/d4dt03250k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C37 H25 Au N O P, C0.5 H Cl, H O0.5'
_chemical_formula_sum            'C37.5 H27 Au Cl N O1.5 P'
_chemical_formula_weight         778.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-15 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4494(2)
_cell_length_b                   10.04070(10)
_cell_length_c                   28.6890(3)
_cell_measurement_reflns_used    14126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.0180
_cell_measurement_theta_min      1.6680
_cell_volume                     6154.39(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50    0.20    --   35.49  53.00 -79.00   52
  2  ω    -27.00   9.00   0.50    0.20    --   35.49 -53.00 135.00   72
  3  ω     20.00  51.00   0.50    0.20    --   35.49 -53.00 135.00   62
  4  ω     27.00  57.00   0.50    0.20    --   35.49  53.00 -79.00   60
  5  ω     33.00 122.00   0.50    0.30    --  100.00 -53.00 135.00  178
  6  ω     85.00 154.00   0.50    0.30    --  100.00  53.00 -79.00  138
  7  ω   -103.00 -70.00   0.50    0.20    --  -35.49 -53.00 135.00   66
  8  ω    -34.00   9.00   0.50    0.20    --  -35.49  65.00   0.00   86
  9  ω   -102.00 -77.00   0.50    0.20    --  -35.49 -43.00 120.00   50
 10  ω    -59.00 -14.00   0.50    0.20    --  -35.49 -43.00 120.00   90
 11  ω   -109.00  -6.00   0.50    0.20    --  -35.49 -21.00 150.00  206
 12  ω    -30.00  -5.00   0.50    0.20    --  -35.49  53.00 -79.00   50
 13  ω    -30.00   3.00   0.50    0.20    --   35.49 -32.00 -60.00   66
 14  ω     10.00  53.00   0.50    0.20    --   35.49 -32.00 -60.00   86
 15  ω     38.00  81.00   0.50    0.20    --   35.49  21.00  90.00   86
 16  ω     19.00 104.00   0.50    0.20    --   35.49  32.00 -90.00  170
 17  ω      4.00  67.00   0.50    0.20    --   35.49-104.00   0.00  126
 18  ω     61.00  86.00   0.50    0.20    --   35.49-138.00-150.00   50
 19  ω     86.00 111.00   0.50    0.20    --   35.49  21.00  90.00   50
 20  ω     74.00 156.00   0.50    0.30    --  100.00  69.00 -30.00  164
 21  ω     26.00  52.00   0.50    0.30    --  100.00 -22.00 120.00   52
 22  ω    109.00 134.00   0.50    0.30    --  100.00  45.00-120.00   50
 23  ω    101.00 134.00   0.50    0.30    --  100.00 107.00 -90.00   66
 24  ω     77.00 147.00   0.50    0.30    --  100.00  53.00 -60.00  140
 25  ω     81.00 106.00   0.50    0.30    --  100.00  45.00-120.00   50
 26  ω     22.00  71.00   0.50    0.30    --  100.00 -91.00 -30.00   98
 27  ω     31.00  94.00   0.50    0.30    --  100.00-125.00 120.00  126
 28  ω     39.00  98.00   0.50    0.30    --  100.00-125.00  60.00  118
 29  ω     77.00 106.00   0.50    0.30    --  100.00  61.00 150.00   58
 30  ω     73.00 114.00   0.50    0.30    --  100.00  22.00  60.00   82
 31  ω    112.00 157.00   0.50    0.30    --  100.00  37.00-150.00   90
 32  ω     95.00 144.00   0.50    0.30    --  100.00  15.00  30.00   98
 33  ω     33.00  82.00   0.50    0.30    --  100.00 -30.00 150.00   98
 34  ω     86.00 155.00   0.50    0.30    --  100.00 107.00-150.00  138
 35  ω     84.00 128.00   0.50    0.30    --  100.00 -22.00 120.00   88
 36  ω     35.00  60.00   0.50    0.30    --  100.00 -61.00 -90.00   50
 37  ω     83.00 122.00   0.50    0.30    --  100.00  91.00  30.00   78
 38  ω     88.00 124.00   0.50    0.30    --  100.00 -61.00 -90.00   72
 39  ω     88.00 114.00   0.50    0.30    --  100.00  37.00  60.00   52
 40  ω     93.00 118.00   0.50    0.30    --  100.00 107.00-120.00   50
 41  ω     67.00 125.00   0.50    0.30    --  100.00 -61.00  30.00  116
 42  ω     62.00  91.00   0.50    0.30    --  100.00  15.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0297489000
_diffrn_orient_matrix_UB_12      -0.0869707000
_diffrn_orient_matrix_UB_13      -0.0454563000
_diffrn_orient_matrix_UB_21      0.0655763000
_diffrn_orient_matrix_UB_22      -0.0460764000
_diffrn_orient_matrix_UB_23      0.0003218000
_diffrn_orient_matrix_UB_31      -0.0036534000
_diffrn_orient_matrix_UB_32      -0.1176677000
_diffrn_orient_matrix_UB_33      0.0334623000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16229
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.485
_diffrn_reflns_theta_max         67.485
_diffrn_reflns_theta_min         3.237
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0327P)²+16.8641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5454
_reflns_number_total             5522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03250k3.cif
_cod_data_source_block           0ver0-23685_mel1801n1p
_cod_original_formula_sum        'C37.50 H27 Au Cl N O1.50 P'
_cod_database_code               7718255
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C37 H25 Au N O P'
_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   0.284
_shelx_estimated_absorpt_t_min   0.187
_reflns_odcompleteness_completeness 89.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1WB(0.1) H1WA(0.9) H1SA(0.5) H1SB(0.5)
3.a Free rotating group:
 O1W(H1WB,H1WA)
3.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
3.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C27(H27), C9(H9), C24(H24), C22(H22), C13(H13), C10(H10),
 C8(H8), C15(H15), C4(H4), C29(H29), C2(H2), C37(H37), C33(H33), C16(H16),
 C3(H3), C5(H5), C14(H14), C36(H36), C28(H28), C30(H30), C31(H31), C34(H34),
 C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.71021(2) 0.40004(2) 0.55500(2) 0.01007(6) Uani 1 1 d . . . . .
P1 P 0.41306(4) 0.89570(7) 0.33146(3) 0.01121(16) Uani 1 1 d . . . . .
Cl1S Cl 0.44528(4) 0.53935(10) 0.26667(4) 0.0334(2) Uani 1 1 d . . . . .
O1 O 0.43354(11) 0.9051(2) 0.28659(8) 0.0173(5) Uani 1 1 d . . . . .
O1W O 0.5000 1.0811(4) 0.2500 0.0207(7) Uani 1 2 d GS T P . .
H1WB H 0.4798 1.1355 0.2269 0.031 Uiso 0.1 1 d G U P . .
H1WA H 0.5204 1.0291 0.2360 0.031 Uiso 0.9 1 d G U P . .
N1 N 0.78493(12) 0.2962(3) 0.59422(9) 0.0129(5) Uani 1 1 d . . . . .
C11 C 0.83116(15) 0.3631(3) 0.62716(11) 0.0133(6) Uani 1 1 d . . . . .
C17 C 0.75823(14) 0.5526(3) 0.59987(11) 0.0145(6) Uani 1 1 d . . . . .
C20 C 0.55329(15) 0.6405(3) 0.44744(11) 0.0137(6) Uani 1 1 d . . . . .
C21 C 0.57014(14) 0.7085(3) 0.41096(11) 0.0144(6) Uani 1 1 d . . . . .
H21 H 0.6121 0.7041 0.4101 0.017 Uiso 1 1 calc R U . . .
C25 C 0.49138(15) 0.6490(3) 0.44843(11) 0.0142(6) Uani 1 1 d . . . . .
H25 H 0.4794 0.6044 0.4734 0.017 Uiso 1 1 calc R U . . .
C12 C 0.81514(14) 0.5038(3) 0.63288(11) 0.0138(6) Uani 1 1 d . . . . .
C6 C 0.73085(16) 0.1188(3) 0.54486(12) 0.0153(7) Uani 1 1 d . . . . .
C26 C 0.41713(14) 1.0548(3) 0.36164(12) 0.0134(6) Uani 1 1 d . . . . .
C7 C 0.78759(15) 0.1663(3) 0.58281(12) 0.0154(6) Uani 1 1 d . . . . .
C1 C 0.68343(15) 0.2139(3) 0.52438(11) 0.0154(6) Uani 1 1 d . . . . .
C27 C 0.41104(16) 1.0640(4) 0.40859(13) 0.0194(7) Uani 1 1 d . . . . .
H27 H 0.4013 0.9869 0.4240 0.023 Uiso 1 1 calc R U . . .
C18 C 0.64004(15) 0.5023(3) 0.51316(11) 0.0152(6) Uani 1 1 d . . . . .
C9 C 0.89081(16) 0.1622(4) 0.64042(13) 0.0219(7) Uani 1 1 d . . . . .
H9 H 0.9281 0.1149 0.6564 0.026 Uiso 1 1 calc R U . . .
C24 C 0.44744(14) 0.7222(3) 0.41314(11) 0.0138(6) Uani 1 1 d . . . . .
H24 H 0.4055 0.7264 0.4140 0.017 Uiso 1 1 calc R U . . .
C22 C 0.52631(14) 0.7822(3) 0.37592(11) 0.0130(6) Uani 1 1 d . . . . .
H22 H 0.5384 0.8280 0.3513 0.016 Uiso 1 1 calc R U . . .
C13 C 0.85149(17) 0.5847(4) 0.67044(13) 0.0194(7) Uani 1 1 d . . . . .
H13 H 0.8889 0.5512 0.6929 0.023 Uiso 1 1 calc R U . . .
C10 C 0.88597(15) 0.2955(4) 0.65107(12) 0.0186(7) Uani 1 1 d . . . . .
H10 H 0.9195 0.3399 0.6743 0.022 Uiso 1 1 calc R U . . .
C8 C 0.84170(17) 0.0967(3) 0.60657(14) 0.0198(7) Uani 1 1 d . . . . .
H8 H 0.8452 0.0050 0.5998 0.024 Uiso 1 1 calc R U . . .
C19 C 0.59958(15) 0.5645(3) 0.48353(12) 0.0144(6) Uani 1 1 d . . . . .
C23 C 0.46400(14) 0.7896(3) 0.37659(11) 0.0120(6) Uani 1 1 d . . . . .
C15 C 0.77809(17) 0.7634(4) 0.64141(14) 0.0228(7) Uani 1 1 d . . . . .
H15 H 0.7659 0.8531 0.6438 0.027 Uiso 1 1 calc R U . . .
C4 C 0.66867(18) -0.0523(4) 0.49376(13) 0.0233(8) Uani 1 1 d . . . . .
H4 H 0.6632 -0.1425 0.4833 0.028 Uiso 1 1 calc R U . . .
C29 C 0.43350(18) 1.2982(4) 0.41030(15) 0.0276(8) Uani 1 1 d . . . . .
H29 H 0.4396 1.3812 0.4270 0.033 Uiso 1 1 calc R U . . .
C2 C 0.62965(16) 0.1721(4) 0.48867(12) 0.0182(7) Uani 1 1 d . . . . .
H2 H 0.5975 0.2347 0.4744 0.022 Uiso 1 1 calc R U . . .
C37 C 0.32383(16) 0.6946(4) 0.31371(12) 0.0187(7) Uani 1 1 d . . . . .
H37 H 0.3580 0.6342 0.3229 0.022 Uiso 1 1 calc R U . . .
C33 C 0.28411(17) 0.9196(4) 0.30523(14) 0.0237(8) Uani 1 1 d . . . . .
H33 H 0.2909 1.0129 0.3088 0.028 Uiso 1 1 calc R U . . .
C16 C 0.74107(15) 0.6819(3) 0.60453(12) 0.0175(7) Uani 1 1 d . . . . .
H16 H 0.7036 0.7162 0.5824 0.021 Uiso 1 1 calc R U . . .
C3 C 0.62202(17) 0.0400(4) 0.47343(13) 0.0233(8) Uani 1 1 d . . . . .
H3 H 0.5848 0.0130 0.4491 0.028 Uiso 1 1 calc R U . . .
C5 C 0.72307(16) -0.0140(3) 0.52913(12) 0.0192(7) Uani 1 1 d . . . . .
H5 H 0.7551 -0.0775 0.5427 0.023 Uiso 1 1 calc R U . . .
C32 C 0.33490(14) 0.8324(3) 0.31806(11) 0.0150(6) Uani 1 1 d . . . . .
C14 C 0.83263(17) 0.7149(4) 0.67478(13) 0.0228(7) Uani 1 1 d . . . . .
H14 H 0.8569 0.7704 0.7004 0.027 Uiso 1 1 calc R U . . .
C36 C 0.26295(18) 0.6466(4) 0.29591(13) 0.0269(8) Uani 1 1 d . . . . .
H36 H 0.2554 0.5534 0.2934 0.032 Uiso 1 1 calc R U . . .
C28 C 0.41913(17) 1.1850(4) 0.43261(13) 0.0232(7) Uani 1 1 d . . . . .
H28 H 0.4149 1.1909 0.4645 0.028 Uiso 1 1 calc R U . . .
C30 C 0.43884(19) 1.2895(4) 0.36372(15) 0.0288(8) Uani 1 1 d . . . . .
H30 H 0.4477 1.3673 0.3482 0.035 Uiso 1 1 calc R U . . .
C31 C 0.43135(17) 1.1682(4) 0.33924(13) 0.0210(7) Uani 1 1 d . . . . .
H31 H 0.4359 1.1628 0.3074 0.025 Uiso 1 1 calc R U . . .
C34 C 0.22373(17) 0.8701(5) 0.28727(15) 0.0333(10) Uani 1 1 d . . . . .
H34 H 0.1893 0.9299 0.2786 0.040 Uiso 1 1 calc R U . . .
C35 C 0.21322(17) 0.7359(5) 0.28185(13) 0.0310(9) Uani 1 1 d . . . . .
H35 H 0.1717 0.7035 0.2684 0.037 Uiso 1 1 calc R U . . .
C1S C 0.5000 0.6368(6) 0.2500 0.0389(15) Uani 1 2 d S T P . .
H1SA H 0.4779 0.6948 0.2222 0.047 Uiso 0.5 1 calc R U P . .
H1SB H 0.5221 0.6948 0.2778 0.047 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Au Au -4.4197 7.2980 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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
_geom_angle_publ_flag
N1 Au1 C17 81.35(12) . . ?
N1 Au1 C1 81.53(12) . . ?
C1 Au1 C17 162.72(13) . . ?
C18 Au1 N1 176.04(11) . . ?
C18 Au1 C17 99.24(13) . . ?
C18 Au1 C1 98.00(13) . . ?
O1 P1 C26 111.89(14) . . ?
O1 P1 C23 111.26(14) . . ?
O1 P1 C32 112.12(14) . . ?
C23 P1 C26 104.63(14) . . ?
C23 P1 C32 108.02(15) . . ?
C32 P1 C26 108.58(15) . . ?
H1WB O1W H1WA 104.5 . . ?
C11 N1 Au1 117.8(2) . . ?
C11 N1 C7 124.7(3) . . ?
C7 N1 Au1 117.3(2) . . ?
N1 C11 C12 113.1(3) . . ?
N1 C11 C10 118.5(3) . . ?
C10 C11 C12 128.4(3) . . ?
C12 C17 Au1 110.4(2) . . ?
C16 C17 Au1 130.6(2) . . ?
C16 C17 C12 118.8(3) . . ?
C21 C20 C25 119.0(3) . . ?
C21 C20 C19 119.8(3) . . ?
C25 C20 C19 121.3(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C17 C12 C11 117.0(3) . . ?
C13 C12 C11 122.5(3) . . ?
C13 C12 C17 120.4(3) . . ?
C1 C6 C7 117.1(3) . . ?
C5 C6 C7 122.6(3) . . ?
C5 C6 C1 120.3(3) . . ?
C27 C26 P1 121.0(3) . . ?
C31 C26 P1 119.2(3) . . ?
C31 C26 C27 119.7(3) . . ?
N1 C7 C6 113.5(3) . . ?
N1 C7 C8 117.7(3) . . ?
C8 C7 C6 128.8(3) . . ?
C6 C1 Au1 110.4(2) . . ?
C2 C1 Au1 131.2(3) . . ?
C2 C1 C6 118.4(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C19 C18 Au1 173.2(3) . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C18 C19 C20 177.7(4) . . ?
C24 C23 P1 125.1(2) . . ?
C24 C23 C22 118.8(3) . . ?
C22 C23 P1 116.0(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.7(3) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C32 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(4) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C37 C32 P1 120.2(3) . . ?
C33 C32 P1 120.0(3) . . ?
C33 C32 C37 119.2(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.5(3) . . ?
C30 C31 H31 120.2 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
Cl1S C1S Cl1S 111.9(4) 2_655 . ?
Cl1S C1S H1SA 109.2 2_655 . ?
Cl1S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 2_655 . ?
Cl1S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N1 2.002(3) . ?
Au1 C17 2.077(3) . ?
Au1 C1 2.074(3) . ?
Au1 C18 1.953(3) . ?
P1 O1 1.497(2) . ?
P1 C26 1.806(3) . ?
P1 C23 1.792(3) . ?
P1 C32 1.794(3) . ?
Cl1S C1S 1.748(4) . ?
O1W H1WB 0.8710 . ?
O1W H1WA 0.8703 . ?
N1 C11 1.349(4) . ?
N1 C7 1.351(4) . ?
C11 C12 1.479(5) . ?
C11 C10 1.388(5) . ?
C17 C12 1.423(4) . ?
C17 C16 1.373(5) . ?
C20 C21 1.395(5) . ?
C20 C25 1.402(4) . ?
C20 C19 1.440(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C12 C13 1.396(5) . ?
C6 C7 1.478(5) . ?
C6 C1 1.417(5) . ?
C6 C5 1.401(5) . ?
C26 C27 1.398(5) . ?
C26 C31 1.392(5) . ?
C7 C8 1.385(5) . ?
C1 C2 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(5) . ?
C18 C19 1.210(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(5) . ?
C9 C8 1.390(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.407(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C10 H10 0.9500 . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.392(5) . ?
C15 C14 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(6) . ?
C4 C5 1.381(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.391(5) . ?
C29 C30 1.381(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C32 1.404(5) . ?
C37 C36 1.390(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(5) . ?
C33 C34 1.386(5) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.392(6) . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.390(5) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.369(7) . ?
C35 H35 0.9500 . ?
C1S Cl1S 1.748(4) 2_655 ?
C1S H1SA 0.9900 . ?
C1S H1SB 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 N1 C11 C12 6.7(3) . . . . ?
Au1 N1 C11 C10 -173.6(2) . . . . ?
Au1 N1 C7 C6 -4.7(3) . . . . ?
Au1 N1 C7 C8 174.1(2) . . . . ?
Au1 C17 C12 C11 4.1(3) . . . . ?
Au1 C17 C12 C13 -172.3(2) . . . . ?
Au1 C17 C16 C15 172.4(3) . . . . ?
Au1 C1 C2 C3 179.5(2) . . . . ?
P1 C26 C27 C28 174.9(3) . . . . ?
P1 C26 C31 C30 -175.6(3) . . . . ?
O1 P1 C26 C27 -168.4(3) . . . . ?
O1 P1 C26 C31 6.6(3) . . . . ?
O1 P1 C23 C24 -155.6(3) . . . . ?
O1 P1 C23 C22 28.5(3) . . . . ?
O1 P1 C32 C37 82.0(3) . . . . ?
O1 P1 C32 C33 -89.1(3) . . . . ?
N1 C11 C12 C17 -7.1(4) . . . . ?
N1 C11 C12 C13 169.2(3) . . . . ?
N1 C11 C10 C9 -0.4(5) . . . . ?
N1 C7 C8 C9 -0.6(5) . . . . ?
C11 N1 C7 C6 -179.0(3) . . . . ?
C11 N1 C7 C8 -0.1(5) . . . . ?
C11 C12 C13 C14 -177.8(3) . . . . ?
C17 C12 C13 C14 -1.6(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C20 C25 C24 C23 -0.7(5) . . . . ?
C21 C20 C25 C24 1.0(5) . . . . ?
C21 C22 C23 P1 176.6(2) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
C25 C24 C23 P1 -175.8(2) . . . . ?
C25 C24 C23 C22 0.1(5) . . . . ?
C12 C11 C10 C9 179.2(3) . . . . ?
C12 C17 C16 C15 -1.1(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C26 P1 C23 C24 83.4(3) . . . . ?
C26 P1 C23 C22 -92.5(3) . . . . ?
C26 P1 C32 C37 -153.8(3) . . . . ?
C26 P1 C32 C33 35.1(3) . . . . ?
C26 C27 C28 C29 -0.1(6) . . . . ?
C7 N1 C11 C12 -179.1(3) . . . . ?
C7 N1 C11 C10 0.7(4) . . . . ?
C7 C6 C1 Au1 0.7(3) . . . . ?
C7 C6 C1 C2 180.0(3) . . . . ?
C7 C6 C5 C4 179.5(3) . . . . ?
C1 C6 C7 N1 2.5(4) . . . . ?
C1 C6 C7 C8 -176.1(3) . . . . ?
C1 C6 C5 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C27 C26 C31 C30 -0.5(5) . . . . ?
C10 C11 C12 C17 173.2(3) . . . . ?
C10 C11 C12 C13 -10.5(5) . . . . ?
C10 C9 C8 C7 0.7(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C19 C20 C21 C22 -180.0(3) . . . . ?
C19 C20 C25 C24 -179.7(3) . . . . ?
C23 P1 C26 C27 -47.8(3) . . . . ?
C23 P1 C26 C31 127.2(3) . . . . ?
C23 P1 C32 C37 -40.9(3) . . . . ?
C23 P1 C32 C33 148.0(3) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
C37 C36 C35 C34 -2.6(5) . . . . ?
C33 C34 C35 C36 2.2(6) . . . . ?
C16 C17 C12 C11 178.8(3) . . . . ?
C16 C17 C12 C13 2.4(5) . . . . ?
C16 C15 C14 C13 2.0(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C5 C6 C7 N1 -177.5(3) . . . . ?
C5 C6 C7 C8 3.9(5) . . . . ?
C5 C6 C1 Au1 -179.3(2) . . . . ?
C5 C6 C1 C2 0.0(5) . . . . ?
C5 C4 C3 C2 -0.2(5) . . . . ?
C32 P1 C26 C27 67.4(3) . . . . ?
C32 P1 C26 C31 -117.6(3) . . . . ?
C32 P1 C23 C24 -32.1(3) . . . . ?
C32 P1 C23 C22 151.9(2) . . . . ?
C32 C37 C36 C35 0.9(5) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C36 C37 C32 P1 -169.9(3) . . . . ?
C36 C37 C32 C33 1.2(5) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C30 C29 C28 C27 0.8(6) . . . . ?
C31 C26 C27 C28 0.0(5) . . . . ?
C34 C33 C32 P1 169.6(3) . . . . ?
C34 C33 C32 C37 -1.6(5) . . . . ?
