#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:59:36 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229744 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045660.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_7045660
loop_
_publ_author_name
'Du, Jun'
'Kodikara, Mahesh S.'
'Moxey, Graeme J.'
'Morshedi, Mahbod'
'Barlow, Adam'
'Quintana, Cristóbal'
'Wang, Genmiao'
'Stranger, Robert'
'Zhang, Chi'
'Cifuentes, Marie P.'
'Humphrey, Mark G.'
_publ_section_title
;
 Quadratic and cubic hyperpolarizabilities of
 nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4560
_journal_page_last               4571
_journal_paper_doi               10.1039/c8dt00155c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C30 H21 Au N O2 P), C H2 Cl2'
_chemical_formula_sum            'C61 H44 Au2 Cl2 N2 O4 P2'
_chemical_formula_weight         1395.75
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-01-28
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-11 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 135.829(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.1611(8)
_cell_length_b                   8.77972(5)
_cell_length_c                   23.3532(5)
_cell_measurement_reflns_used    56387
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1640
_cell_measurement_theta_min      3.4870
_cell_volume                     5166.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega    1.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  7 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega  -31.00   53.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 11 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254 -125.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 14 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 15 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega    1.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -99.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
 17 omega  -33.00   55.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 18 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 22 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 23 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 26 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 27 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
 28 omega   38.00  116.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577 -111.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 29 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 30 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 31 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000   30.0000 85

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 33 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 34 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
 35 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
 36 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 37 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 40 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 41 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 43 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 44 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
 45 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 46 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
 47 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 48 omega   82.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   76.0000  112.0000 93

#__ type_ start__ end____ width___ exp.time_
 49 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000    0.0000 95

#__ type_ start__ end____ width___ exp.time_
 50 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 51 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 52 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 53 omega   81.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   77.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 54 omega   87.00  178.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   30.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 55 omega   39.00  110.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -95.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
 56 omega   40.00  135.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577  -77.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 57 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -90.0000 84

#__ type_ start__ end____ width___ exp.time_
 58 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 59 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
 60 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 61 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 62 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 63 omega  -31.00   62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254  -76.0000  -13.0000 93

#__ type_ start__ end____ width___ exp.time_
 64 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 65 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 66 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 67 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 68 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 69 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 70 omega   17.00  105.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   38.0000  -60.0000 88

#__ type_ start__ end____ width___ exp.time_
 71 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 72 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 73 omega    9.00  104.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   77.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 74 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 75 omega    7.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   19.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 76 omega   19.00  103.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       36.0254   57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 77 omega   91.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   45.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 78 omega   90.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      107.9577   61.0000    0.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0329324000
_diffrn_orient_matrix_UB_12      0.0472761000
_diffrn_orient_matrix_UB_13      -0.0160616000
_diffrn_orient_matrix_UB_21      0.0386550000
_diffrn_orient_matrix_UB_22      -0.1325694000
_diffrn_orient_matrix_UB_23      0.0542314000
_diffrn_orient_matrix_UB_31      -0.0340871000
_diffrn_orient_matrix_UB_32      -0.1047453000
_diffrn_orient_matrix_UB_33      -0.0759572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80445
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.313
_diffrn_reflns_theta_min         3.508
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.474
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.0928
_exptl_crystal_size_mid          0.0732
_exptl_crystal_size_min          0.0344
_refine_diff_density_max         1.432
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0263P)²+21.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5047
_reflns_number_total             5086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00155c2.cif
_cod_data_source_block           GM234
_cod_depositor_comments
'Adding full bibliography for 7045651--7045663.cif.'
_cod_original_cell_volume        5166.3(3)
_cod_database_code               7045660
_chemical_oxdiff_formula         'C20 H15 N1 O2 P1 Au1'
_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.
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 Cl1, C31
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: H31A(0.5) H31B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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
Au1 Au 0.63824(2) 0.23778(2) 0.82485(2) 0.01746(5) Uani 1 1 d . . .
P1 P 0.58479(2) 0.12405(7) 0.69949(4) 0.01538(12) Uani 1 1 d . . .
O1 O 0.79570(10) 0.6824(3) 1.32693(13) 0.0362(5) Uani 1 1 d . . .
O2 O 0.82588(9) 0.8565(3) 1.30369(13) 0.0368(5) Uani 1 1 d . . .
N1 N 0.79957(10) 0.7411(3) 1.28393(15) 0.0245(5) Uani 1 1 d . . .
C1 C 0.67881(10) 0.3490(3) 0.93044(16) 0.0218(5) Uani 1 1 d . . .
C2 C 0.70039(10) 0.4207(3) 0.99150(16) 0.0204(5) Uani 1 1 d . . .
C3 C 0.72561(10) 0.5053(3) 1.06439(15) 0.0185(5) Uani 1 1 d . . .
C4 C 0.74950(10) 0.4299(3) 1.13621(16) 0.0206(5) Uani 1 1 d . . .
H4 H 0.7504 0.3240 1.1375 0.025 Uiso 1 1 calc R . .
C5 C 0.77220(10) 0.5112(3) 1.20669(15) 0.0201(5) Uani 1 1 d . . .
H5 H 0.7868 0.4596 1.2539 0.024 Uiso 1 1 calc R . .
C6 C 0.77279(10) 0.6669(3) 1.20587(15) 0.0183(5) Uani 1 1 d . . .
C7 C 0.74990(11) 0.7542(3) 1.13570(17) 0.0184(5) Uani 1 1 d . . .
C8 C 0.74682(11) 0.9154(3) 1.13010(17) 0.0247(5) Uani 1 1 d . . .
H8 H 0.7629 0.9727 1.1766 0.030 Uiso 1 1 calc R . .
C9 C 0.72077(12) 0.9879(3) 1.05784(18) 0.0297(6) Uani 1 1 d . . .
H9 H 0.7194 1.0937 1.0558 0.036 Uiso 1 1 calc R . .
C10 C 0.69595(12) 0.9043(3) 0.98659(18) 0.0300(6) Uani 1 1 d . . .
H10 H 0.6781 0.9550 0.9376 0.036 Uiso 1 1 calc R . .
C11 C 0.69795(12) 0.7491(3) 0.98894(18) 0.0243(6) Uani 1 1 d . . .
H11 H 0.6815 0.6949 0.9414 0.029 Uiso 1 1 calc R . .
C12 C 0.72470(9) 0.6691(3) 1.06268(15) 0.0174(5) Uani 1 1 d . . .
C13 C 0.57666(10) -0.0800(3) 0.69788(15) 0.0174(5) Uani 1 1 d . . .
C14 C 0.61996(10) -0.1676(3) 0.76321(16) 0.0205(5) Uani 1 1 d . . .
H14 H 0.6518 -0.1207 0.8082 0.025 Uiso 1 1 calc R . .
C15 C 0.61544(12) -0.3251(3) 0.76096(18) 0.0262(6) Uani 1 1 d . . .
H15 H 0.6443 -0.3837 0.8045 0.031 Uiso 1 1 calc R . .
C16 C 0.56793(12) -0.3949(3) 0.69393(19) 0.0289(6) Uani 1 1 d . . .
H16 H 0.5650 -0.5004 0.6926 0.035 Uiso 1 1 calc R . .
C17 C 0.52471(12) -0.3084(3) 0.62877(19) 0.0289(6) Uani 1 1 d . . .
H17 H 0.4929 -0.3557 0.5838 0.035 Uiso 1 1 calc R . .
C18 C 0.52899(11) -0.1511(3) 0.63076(16) 0.0233(5) Uani 1 1 d . . .
H18 H 0.5000 -0.0929 0.5872 0.028 Uiso 1 1 calc R . .
C19 C 0.60373(9) 0.1522(3) 0.64625(15) 0.0170(5) Uani 1 1 d . . .
C20 C 0.59483(10) 0.0401(3) 0.59516(15) 0.0206(5) Uani 1 1 d . . .
H20 H 0.5803 -0.0530 0.5898 0.025 Uiso 1 1 calc R . .
C21 C 0.60747(10) 0.0665(3) 0.55227(16) 0.0238(5) Uani 1 1 d . . .
H21 H 0.6018 -0.0091 0.5187 0.029 Uiso 1 1 calc R . .
C22 C 0.62863(11) 0.2055(3) 0.55939(17) 0.0251(6) Uani 1 1 d . . .
H22 H 0.6361 0.2244 0.5293 0.030 Uiso 1 1 calc R . .
C23 C 0.63867(11) 0.3169(3) 0.61150(18) 0.0254(6) Uani 1 1 d . . .
H23 H 0.6535 0.4093 0.6171 0.030 Uiso 1 1 calc R . .
C24 C 0.62666(10) 0.2907(3) 0.65514(17) 0.0218(5) Uani 1 1 d . . .
H24 H 0.6338 0.3651 0.6904 0.026 Uiso 1 1 calc R . .
C25 C 0.51822(10) 0.2035(3) 0.63103(16) 0.0193(5) Uani 1 1 d . . .
C26 C 0.49143(11) 0.2660(3) 0.55484(17) 0.0220(6) Uani 1 1 d . . .
H26 H 0.5071 0.2652 0.5362 0.026 Uiso 1 1 calc R . .
C27 C 0.44129(11) 0.3297(3) 0.50637(18) 0.0290(6) Uani 1 1 d . . .
H27 H 0.4235 0.3709 0.4554 0.035 Uiso 1 1 calc R . .
C28 C 0.41787(12) 0.3319(4) 0.5338(2) 0.0361(7) Uani 1 1 d . . .
H28 H 0.3844 0.3747 0.5014 0.043 Uiso 1 1 calc R . .
C29 C 0.44429(14) 0.2702(4) 0.6095(2) 0.0425(8) Uani 1 1 d . . .
H29 H 0.4285 0.2717 0.6280 0.051 Uiso 1 1 calc R . .
C30 C 0.49418(13) 0.2061(4) 0.6580(2) 0.0336(7) Uani 1 1 d . . .
H30 H 0.5117 0.1647 0.7088 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.44793(6) 0.8317(4) 0.67134(10) 0.1659(12) Uani 1 1 d . U .
C31 C 0.5000 0.700(2) 0.7500 0.190(3) Uani 1 2 d S TU P
H31A H 0.5109 0.6361 0.7303 0.228 Uiso 0.5 1 calc R . .
H31B H 0.4891 0.6361 0.7697 0.228 Uiso 0.5 1 calc R . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -11 0.0417 0.0539 -0.4141 -10.5561 0.1517 -0.5155 0.8434
1 -6 -1 0.0471 0.9762 -5.6749 -1.3303 -0.2148 0.7179 0.6622
0 0 11 0.0424 0.0362 -0.1089 10.5408 -0.1733 0.5875 -0.7905
-1 6 3 0.0372 -0.9575 5.5781 2.5663 0.1910 -0.6373 -0.7466
0 -3 -9 0.0455 0.4026 -3.4007 -8.6559 -0.0085 -0.0030 1.0000
-23 -1 13 0.0124 -22.6095 -0.6668 13.0412 -0.9856 -0.0783 -0.1500
-4 3 11 0.0426 -4.1424 3.1638 10.5005 -0.1555 -0.0101 -0.9878
23 1 -12 0.0158 22.7816 1.1594 -11.9370 0.9968 0.0796 0.0087
2 0 -11 0.0326 1.5376 0.0121 -11.2494 0.2319 -0.5522 0.8008
1 6 1 0.0235 0.7633 5.6656 0.7436 0.2810 -0.6813 -0.6759
-2 0 11 0.0511 -1.5657 -0.1903 11.2558 -0.2413 0.5751 -0.7817
-1 -6 -1 0.0545 -0.7516 -5.6613 -0.8240 -0.2792 0.6768 0.6812
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
C1 Au1 P1 174.33(8) . .
C13 P1 Au1 115.83(8) . .
C13 P1 C19 104.81(11) . .
C13 P1 C25 105.53(12) . .
C19 P1 Au1 115.57(8) . .
C19 P1 C25 104.89(12) . .
C25 P1 Au1 109.22(8) . .
O1 N1 O2 123.5(2) . .
O1 N1 C6 118.1(2) . .
O2 N1 C6 118.4(2) . .
C2 C1 Au1 176.0(2) . .
C1 C2 C3 179.2(3) . .
C2 C3 C12 120.2(2) . .
C4 C3 C2 120.2(2) . .
C4 C3 C12 119.6(2) . .
C3 C4 H4 119.6 . .
C3 C4 C5 120.7(2) . .
C5 C4 H4 119.6 . .
C4 C5 H5 120.1 . .
C6 C5 C4 119.7(2) . .
C6 C5 H5 120.1 . .
C5 C6 N1 115.4(2) . .
C5 C6 C7 123.7(2) . .
C7 C6 N1 120.9(2) . .
C6 C7 C12 116.0(2) . .
C8 C7 C6 126.0(2) . .
C8 C7 C12 117.9(2) . .
C7 C8 H8 119.4 . .
C9 C8 C7 121.3(3) . .
C9 C8 H8 119.4 . .
C8 C9 H9 119.7 . .
C8 C9 C10 120.6(3) . .
C10 C9 H9 119.7 . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.3(3) . .
C11 C10 H10 119.9 . .
C10 C11 H11 119.5 . .
C10 C11 C12 121.0(3) . .
C12 C11 H11 119.5 . .
C7 C12 C3 120.3(2) . .
C11 C12 C3 120.8(2) . .
C11 C12 C7 118.9(2) . .
C14 C13 P1 119.0(2) . .
C18 C13 P1 121.2(2) . .
C18 C13 C14 119.7(2) . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.9(2) . .
C15 C14 H14 120.1 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.8 . .
C15 C16 C17 120.4(3) . .
C17 C16 H16 119.8 . .
C16 C17 H17 120.1 . .
C18 C17 C16 119.9(3) . .
C18 C17 H17 120.1 . .
C13 C18 H18 119.9 . .
C17 C18 C13 120.1(3) . .
C17 C18 H18 119.9 . .
C20 C19 P1 121.38(19) . .
C20 C19 C24 119.2(2) . .
C24 C19 P1 119.36(19) . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.4(2) . .
C21 C20 H20 119.8 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.0(3) . .
C22 C21 H21 120.0 . .
C21 C22 H22 120.0 . .
C21 C22 C23 119.9(3) . .
C23 C22 H22 120.0 . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.3(3) . .
C24 C23 H23 119.8 . .
C19 C24 H24 120.0 . .
C23 C24 C19 120.0(2) . .
C23 C24 H24 120.0 . .
C26 C25 P1 122.9(2) . .
C26 C25 C30 119.0(3) . .
C30 C25 P1 118.1(2) . .
C25 C26 H26 119.8 . .
C25 C26 C27 120.3(3) . .
C27 C26 H26 119.8 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.2(3) . .
C28 C27 H27 119.9 . .
C27 C28 H28 120.1 . .
C27 C28 C29 119.8(3) . .
C29 C28 H28 120.1 . .
C28 C29 H29 119.8 . .
C28 C29 C30 120.3(3) . .
C30 C29 H29 119.8 . .
C25 C30 H30 119.8 . .
C29 C30 C25 120.4(3) . .
C29 C30 H30 119.8 . .
Cl1 C31 Cl1 100.8(9) . 2_656
Cl1 C31 H31A 111.6 2_656 .
Cl1 C31 H31A 111.6 . .
Cl1 C31 H31B 111.6 . .
Cl1 C31 H31B 111.6 2_656 .
H31A C31 H31B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.2773(6) .
Au1 C1 1.999(3) .
P1 C13 1.811(3) .
P1 C19 1.816(2) .
P1 C25 1.821(3) .
O1 N1 1.222(3) .
O2 N1 1.231(3) .
N1 C6 1.467(3) .
C1 C2 1.201(4) .
C2 C3 1.433(3) .
C3 C4 1.386(4) .
C3 C12 1.438(4) .
C4 H4 0.9300 .
C4 C5 1.398(4) .
C5 H5 0.9300 .
C5 C6 1.367(4) .
C6 C7 1.419(4) .
C7 C8 1.418(4) .
C7 C12 1.438(4) .
C8 H8 0.9300 .
C8 C9 1.364(4) .
C9 H9 0.9300 .
C9 C10 1.404(4) .
C10 H10 0.9300 .
C10 C11 1.364(4) .
C11 H11 0.9300 .
C11 C12 1.416(4) .
C13 C14 1.394(4) .
C13 C18 1.393(4) .
C14 H14 0.9300 .
C14 C15 1.389(4) .
C15 H15 0.9300 .
C15 C16 1.386(4) .
C16 H16 0.9300 .
C16 C17 1.387(4) .
C17 H17 0.9300 .
C17 C18 1.387(4) .
C18 H18 0.9300 .
C19 C20 1.394(3) .
C19 C24 1.401(4) .
C20 H20 0.9300 .
C20 C21 1.387(4) .
C21 H21 0.9300 .
C21 C22 1.385(4) .
C22 H22 0.9300 .
C22 C23 1.391(4) .
C23 H23 0.9300 .
C23 C24 1.384(4) .
C24 H24 0.9300 .
C25 C26 1.390(4) .
C25 C30 1.392(4) .
C26 H26 0.9300 .
C26 C27 1.392(4) .
C27 H27 0.9300 .
C27 C28 1.380(5) .
C28 H28 0.9300 .
C28 C29 1.382(5) .
C29 H29 0.9300 .
C29 C30 1.386(5) .
C30 H30 0.9300 .
Cl1 C31 1.816(12) .
C31 Cl1 1.816(12) 2_656
C31 H31A 0.9700 .
C31 H31B 0.9700 .
