#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:52:45 +0300 (Fri, 05 May 2023) $
#$Revision: 283263 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712106.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_7712106
loop_
_publ_author_name
'McEllin, Alice Jane'
'Goult, Christopher A.'
'Whitwood, Adrian C.'
'Lynam, Jason M.'
'Bruce, Duncan W.'
_publ_section_title
;
 On the mercuration, palladation, transmetalation and direct auration of a
 CNC pincer ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              872
_journal_page_last               876
_journal_paper_doi               10.1039/d2dt04114f
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C33 H43 Au Cl N O4'
_chemical_formula_sum            'C33 H43 Au Cl N O4'
_chemical_formula_weight         750.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2022-08-05 deposited with the CCDC.	2023-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3823(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.08601(14)
_cell_length_b                   18.3382(2)
_cell_length_c                   30.5993(5)
_cell_measurement_reflns_used    11110
_cell_measurement_temperature    109.95(10)
_cell_measurement_theta_max      32.1150
_cell_measurement_theta_min      3.6850
_cell_volume                     6202.57(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  44.20   0.30   37.50    --   25.64 -37.00 120.00  304
  2  ω      4.00  73.00   0.30   37.50    --   25.64  57.00 -90.00  230
  3  ω    -93.00 -51.90   0.30   37.50    --  -25.95 -57.00 -90.00  137
  4  ω    -52.00   0.20   0.30   37.50    --  -25.95  77.00   0.00  174
  5  ω    -30.00   3.00   0.30   37.50    --  -25.95 -77.00-120.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0411890000
_diffrn_orient_matrix_UB_12      -0.0096020000
_diffrn_orient_matrix_UB_13      -0.0179475000
_diffrn_orient_matrix_UB_21      0.0486461000
_diffrn_orient_matrix_UB_22      -0.0024495000
_diffrn_orient_matrix_UB_23      -0.0137051000
_diffrn_orient_matrix_UB_31      0.0074316000
_diffrn_orient_matrix_UB_32      -0.0373981000
_diffrn_orient_matrix_UB_33      0.0054917000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            39146
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.081
_diffrn_reflns_theta_min         3.239
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.867
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             3008
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform and ethyl acetate'
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.073
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         18197
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0307
_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)+(0.0248P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15007
_reflns_number_total             18197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt04114f2.cif
_cod_data_source_block           dwb2032
_cod_depositor_comments
'Adding full bibliography for 7712105--7712107.cif.'
_cod_database_code               7712106
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C33 H43 Au1 Cl1 N1 O4'
_chemical_oxdiff_usercomment     'Alice Jane McEllin AJM195'
_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   0.852
_shelx_estimated_absorpt_t_min   0.256
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25A-C24A \\sim C25-C24
 with sigma of 0.01
 C58-C57 \\sim C58A-C57A
 with sigma of 0.01
 C56-C55 \\sim C56A-C55
 with sigma of 0.01
 C56-C57 \\sim C56A-C57A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C23A)
Uanis(C25A) = Uanis(C25)
Uanis(C24A) = Uanis(C24)
Uanis(C56A) = Uanis(C56)
4. Others
 Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(1)
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=
 Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(2)
 Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C22(H22C,
 H22D), C23(H23A,H23B), C23A(H23C,H23D), C24(H24A,H24B), C24A(H24C,H24D),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,
 H55B), C55(H55C,H55D), C56(H56A,H56B), C56A(H56C,H56D), C57(H57A,H57B),
 C57A(H57C,H57D), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C63(H63A,
 H63B), C64(H64A,H64B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C16(H16), C35(H35),
 C36(H36), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C29(H29A,H29B,
 H29C), C33(H33A,H33B,H33C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C),
 C58A(H58D,H58E,H58F), C62(H62A,H62B,H62C), C66(H66A,H66B,H66C)
;
_olex2_date_sample_data_collection 2020-11-19
_olex2_date_sample_submission    2020-11-16
_olex2_exptl_crystal_mounting_method 'oil on 200 micrometre micromount'
_olex2_submission_original_sample_id AJM195
_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 1.336
_oxdiff_exptl_absorpt_empirical_full_min 0.844
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.12039(2) 0.27779(2) 0.74448(2) 0.01415(3) Uani 1 1 d . . . . .
C1 C -0.0116(2) 0.28840(15) 0.78754(9) 0.0158(5) Uani 1 1 d . . . . .
C2 C -0.0859(2) 0.23600(15) 0.80367(10) 0.0192(6) Uani 1 1 d . . . . .
H2 H -0.079196 0.186892 0.794280 0.023 Uiso 1 1 calc R U . . .
C3 C -0.1708(2) 0.25360(16) 0.83350(10) 0.0206(6) Uani 1 1 d . . . . .
H3 H -0.222543 0.216995 0.843603 0.025 Uiso 1 1 calc R U . . .
C4 C -0.1791(2) 0.32517(15) 0.84833(9) 0.0186(6) Uani 1 1 d . . . . .
C5 C -0.1052(2) 0.37945(14) 0.83213(9) 0.0165(5) Uani 1 1 d . . . . .
C6 C -0.0227(2) 0.36191(14) 0.80143(9) 0.0153(5) Uani 1 1 d . . . . .
C7 C 0.0550(2) 0.41552(14) 0.78069(9) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.0625(2) 0.49054(14) 0.78683(9) 0.0171(6) Uani 1 1 d . . . . .
H8 H 0.014192 0.514085 0.806938 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1417(2) 0.53070(14) 0.76314(10) 0.0185(6) Uani 1 1 d . . . . .
H9 H 0.146566 0.582022 0.767111 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2140(2) 0.49730(14) 0.73378(9) 0.0175(6) Uani 1 1 d . . . . .
H10 H 0.268411 0.525462 0.718181 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2058(2) 0.42235(14) 0.72745(9) 0.0144(5) Uani 1 1 d . . . . .
C12 C 0.2738(2) 0.37513(14) 0.69891(9) 0.0145(5) Uani 1 1 d . . . . .
C13 C 0.3572(2) 0.40045(14) 0.67062(9) 0.0163(5) Uani 1 1 d . . . . .
C14 C 0.4236(2) 0.35096(15) 0.64678(9) 0.0184(6) Uani 1 1 d . . . . .
C15 C 0.4066(2) 0.27590(15) 0.65214(9) 0.0190(6) Uani 1 1 d . . . . .
H15 H 0.453320 0.242034 0.637066 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3211(2) 0.25119(15) 0.67964(9) 0.0182(6) Uani 1 1 d . . . . .
H16 H 0.309015 0.200196 0.682611 0.022 Uiso 1 1 calc R U . . .
C17 C 0.2532(2) 0.29874(15) 0.70277(9) 0.0155(5) Uani 1 1 d . . . . .
C18 C -0.3308(3) 0.29280(15) 0.89674(10) 0.0220(6) Uani 1 1 d . . . . .
H18A H -0.281112 0.252990 0.910562 0.026 Uiso 1 1 calc R U . . .
H18B H -0.385904 0.271738 0.873034 0.026 Uiso 1 1 calc R U . . .
C19 C -0.4029(3) 0.32980(16) 0.93041(10) 0.0257(7) Uani 1 1 d . . . . .
H19A H -0.445102 0.372608 0.916725 0.031 Uiso 1 1 calc R U . . .
H19B H -0.346593 0.347711 0.954713 0.031 Uiso 1 1 calc R U . . .
C20 C -0.4956(3) 0.27992(17) 0.94896(10) 0.0274(7) Uani 1 1 d . . . . .
H20A H -0.453406 0.237707 0.963348 0.033 Uiso 1 1 calc R U . . .
H20B H -0.551006 0.261126 0.924653 0.033 Uiso 1 1 calc R U . . .
C21 C -0.5692(3) 0.31857(19) 0.98201(11) 0.0354(8) Uani 1 1 d . . . . .
H21A H -0.611553 0.360243 0.967879 0.053 Uiso 1 1 calc R U . . .
H21B H -0.515008 0.335790 1.006666 0.053 Uiso 1 1 calc R U . . .
H21C H -0.628375 0.284576 0.992750 0.053 Uiso 1 1 calc R U . . .
C22 C -0.2171(2) 0.48999(15) 0.83809(10) 0.0204(6) Uani 1 1 d . . . . .
H22A H -0.286097 0.456542 0.831350 0.024 Uiso 0.820(5) 1 calc R U P A 1
H22B H -0.206084 0.519971 0.811785 0.024 Uiso 0.820(5) 1 calc R U P A 1
H22C H -0.221884 0.501664 0.806418 0.024 Uiso 0.180(5) 1 calc R U P A 2
H22D H -0.289232 0.460923 0.844093 0.024 Uiso 0.180(5) 1 calc R U P A 2
C23 C -0.2419(4) 0.5387(2) 0.87650(15) 0.0254(9) Uani 0.820(5) 1 d . . P A 1
H23A H -0.257983 0.507614 0.901841 0.030 Uiso 0.820(5) 1 calc R U P A 1
H23B H -0.315949 0.567511 0.868606 0.030 Uiso 0.820(5) 1 calc R U P A 1
C23A C -0.2141(19) 0.5564(11) 0.8634(7) 0.0254(9) Uani 0.180(5) 1 d . . P A 2
H23C H -0.284888 0.586714 0.853493 0.030 Uiso 0.180(5) 1 calc R U P A 2
H23D H -0.140265 0.584101 0.857755 0.030 Uiso 0.180(5) 1 calc R U P A 2
C24 C -0.1393(4) 0.5910(2) 0.89031(15) 0.0369(11) Uani 0.820(5) 1 d D . P A 1
H24A H -0.121396 0.621688 0.865002 0.044 Uiso 0.820(5) 1 calc R U P A 1
H24B H -0.065604 0.562618 0.899417 0.044 Uiso 0.820(5) 1 calc R U P A 1
C24A C -0.2155(19) 0.5430(9) 0.9132(7) 0.0369(11) Uani 0.180(5) 1 d D . P A 2
H24C H -0.282237 0.508997 0.918488 0.044 Uiso 0.180(5) 1 calc R U P A 2
H24D H -0.138612 0.519283 0.923967 0.044 Uiso 0.180(5) 1 calc R U P A 2
C25 C -0.1716(5) 0.6396(3) 0.92799(18) 0.0556(16) Uani 0.820(5) 1 d D . P A 1
H25A H -0.243342 0.668634 0.918795 0.083 Uiso 0.820(5) 1 calc R U P A 1
H25B H -0.103678 0.672292 0.936265 0.083 Uiso 0.820(5) 1 calc R U P A 1
H25C H -0.188559 0.609326 0.953179 0.083 Uiso 0.820(5) 1 calc R U P A 1
C25A C -0.231(3) 0.6125(11) 0.9392(8) 0.0556(16) Uani 0.180(5) 1 d D . P A 2
H25D H -0.161023 0.644233 0.936756 0.083 Uiso 0.180(5) 1 calc R U P A 2
H25E H -0.238389 0.600248 0.970101 0.083 Uiso 0.180(5) 1 calc R U P A 2
H25F H -0.304699 0.637839 0.927597 0.083 Uiso 0.180(5) 1 calc R U P A 2
C26 C 0.3217(3) 0.50944(15) 0.62984(10) 0.0229(6) Uani 1 1 d . . . . .
H26A H 0.233902 0.512634 0.633523 0.028 Uiso 1 1 calc R U . . .
H26B H 0.333294 0.481542 0.602780 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3752(3) 0.58510(16) 0.62683(11) 0.0333(8) Uani 1 1 d . . . . .
H27A H 0.375691 0.608846 0.655895 0.040 Uiso 1 1 calc R U . . .
H27B H 0.322748 0.614429 0.605918 0.040 Uiso 1 1 calc R U . . .
C28 C 0.5039(3) 0.58532(19) 0.61207(12) 0.0402(9) Uani 1 1 d . . . . .
H28A H 0.541803 0.633090 0.619418 0.048 Uiso 1 1 calc R U . . .
H28B H 0.551832 0.547340 0.628526 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5086(3) 0.5716(2) 0.56358(12) 0.0411(9) Uani 1 1 d . . . . .
H29A H 0.467859 0.611478 0.547051 0.062 Uiso 1 1 calc R U . . .
H29B H 0.467876 0.525436 0.555785 0.062 Uiso 1 1 calc R U . . .
H29C H 0.593175 0.568902 0.556430 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5709(2) 0.33360(15) 0.59433(9) 0.0198(6) Uani 1 1 d . . . . .
H30A H 0.516600 0.300468 0.576476 0.024 Uiso 1 1 calc R U . . .
H30B H 0.625950 0.303704 0.614039 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6429(2) 0.37992(15) 0.56502(10) 0.0206(6) Uani 1 1 d . . . . .
H31A H 0.693456 0.414496 0.583277 0.025 Uiso 1 1 calc R U . . .
H31B H 0.586573 0.408782 0.545204 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7240(3) 0.33457(16) 0.53770(10) 0.0257(7) Uani 1 1 d . . . . .
H32A H 0.777647 0.303927 0.557470 0.031 Uiso 1 1 calc R U . . .
H32B H 0.673128 0.301648 0.518418 0.031 Uiso 1 1 calc R U . . .
C33 C 0.8010(3) 0.38120(18) 0.50976(12) 0.0348(8) Uani 1 1 d . . . . .
H33A H 0.748455 0.412886 0.490826 0.052 Uiso 1 1 calc R U . . .
H33B H 0.848059 0.349639 0.491610 0.052 Uiso 1 1 calc R U . . .
H33C H 0.856050 0.411204 0.528785 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11612(6) 0.15417(4) 0.73807(3) 0.02251(15) Uani 1 1 d . . . . .
N1 N 0.12674(18) 0.38460(13) 0.75120(7) 0.0153(5) Uani 1 1 d . . . . .
O1 O -0.25455(17) 0.34713(10) 0.87929(7) 0.0213(4) Uani 1 1 d . . . . .
O2 O -0.10808(16) 0.44853(10) 0.84999(6) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.38305(17) 0.47394(10) 0.66713(6) 0.0187(4) Uani 1 1 d . . . . .
O4 O 0.50139(17) 0.38173(10) 0.61952(7) 0.0230(5) Uani 1 1 d . . . . .
Au2 Au 0.61110(2) 0.26590(2) 0.74636(2) 0.01486(3) Uani 1 1 d . . . . .
C34 C 0.4768(2) 0.28315(14) 0.78813(9) 0.0159(5) Uani 1 1 d . . . . .
C35 C 0.4054(3) 0.23447(15) 0.80879(10) 0.0204(6) Uani 1 1 d . . . . .
H35 H 0.414062 0.183766 0.803471 0.025 Uiso 1 1 calc R U . . .
C36 C 0.3204(2) 0.25777(16) 0.83746(10) 0.0214(6) Uani 1 1 d . . . . .
H36 H 0.271473 0.223117 0.850932 0.026 Uiso 1 1 calc R U . . .
C37 C 0.3080(2) 0.33137(16) 0.84608(10) 0.0206(6) Uani 1 1 d . . . . .
C38 C 0.3762(2) 0.38276(15) 0.82425(9) 0.0176(6) Uani 1 1 d . . . . .
C39 C 0.4593(2) 0.35961(14) 0.79538(9) 0.0163(5) Uani 1 1 d . . . . .
C40 C 0.5301(2) 0.40908(14) 0.76909(9) 0.0162(5) Uani 1 1 d . . . . .
C41 C 0.5252(2) 0.48457(15) 0.76669(9) 0.0189(6) Uani 1 1 d . . . . .
H41 H 0.470859 0.511208 0.783159 0.023 Uiso 1 1 calc R U . . .
C42 C 0.6013(2) 0.52049(16) 0.73979(9) 0.0203(6) Uani 1 1 d . . . . .
H42 H 0.599816 0.572252 0.738657 0.024 Uiso 1 1 calc R U . . .
C43 C 0.6794(2) 0.48281(14) 0.71447(9) 0.0191(6) Uani 1 1 d . . . . .
H43 H 0.730310 0.508426 0.696122 0.023 Uiso 1 1 calc R U . . .
C44 C 0.6821(2) 0.40703(14) 0.71639(9) 0.0155(5) Uani 1 1 d . . . . .
C45 C 0.7575(2) 0.35555(14) 0.69329(9) 0.0153(5) Uani 1 1 d . . . . .
C46 C 0.8381(2) 0.37621(14) 0.66276(9) 0.0163(5) Uani 1 1 d . . . . .
C47 C 0.9106(2) 0.32328(15) 0.64409(9) 0.0188(6) Uani 1 1 d . . . . .
C48 C 0.9003(2) 0.25080(16) 0.65590(10) 0.0214(6) Uani 1 1 d . . . . .
H48 H 0.950796 0.215297 0.643954 0.026 Uiso 1 1 calc R U . . .
C49 C 0.8163(3) 0.22929(15) 0.68522(10) 0.0200(6) Uani 1 1 d . . . . .
H49 H 0.808775 0.179170 0.692362 0.024 Uiso 1 1 calc R U . . .
C50 C 0.7440(2) 0.28038(15) 0.70395(9) 0.0160(5) Uani 1 1 d . . . . .
C51 C 0.1580(2) 0.31178(16) 0.89762(10) 0.0228(6) Uani 1 1 d . . . . .
H51A H 0.209336 0.276172 0.914786 0.027 Uiso 1 1 calc R U . . .
H51B H 0.101617 0.284710 0.876864 0.027 Uiso 1 1 calc R U . . .
C52 C 0.0885(3) 0.35830(16) 0.92774(10) 0.0235(6) Uani 1 1 d . . . . .
H52A H 0.042471 0.395663 0.910079 0.028 Uiso 1 1 calc R U . . .
H52B H 0.146676 0.384014 0.948531 0.028 Uiso 1 1 calc R U . . .
C53 C 0.0015(3) 0.31512(18) 0.95353(10) 0.0283(7) Uani 1 1 d . . . . .
H53A H 0.047866 0.281003 0.973468 0.034 Uiso 1 1 calc R U . . .
H53B H -0.052316 0.285869 0.933019 0.034 Uiso 1 1 calc R U . . .
C54 C -0.0749(3) 0.3643(2) 0.98021(12) 0.0391(9) Uani 1 1 d . . . . .
H54A H -0.125016 0.395994 0.960426 0.059 Uiso 1 1 calc R U . . .
H54B H -0.021903 0.394371 0.999980 0.059 Uiso 1 1 calc R U . . .
H54C H -0.127140 0.334442 0.997433 0.059 Uiso 1 1 calc R U . . .
C55 C 0.4156(3) 0.48500(17) 0.87063(11) 0.0343(8) Uani 1 1 d D . . . .
H55A H 0.504090 0.479736 0.869233 0.041 Uiso 0.759(6) 1 calc R U P B 1
H55B H 0.391776 0.456483 0.896061 0.041 Uiso 0.759(6) 1 calc R U P B 1
H55C H 0.497364 0.504101 0.866322 0.041 Uiso 0.241(6) 1 calc R U P B 2
H55D H 0.418783 0.450282 0.895468 0.041 Uiso 0.241(6) 1 calc R U P B 2
C56 C 0.3853(5) 0.5653(2) 0.87738(17) 0.0424(15) Uani 0.759(6) 1 d D . P B 1
H56A H 0.441657 0.586138 0.900772 0.051 Uiso 0.759(6) 1 calc R U P B 1
H56B H 0.395076 0.592765 0.850012 0.051 Uiso 0.759(6) 1 calc R U P B 1
C56A C 0.3194(13) 0.5463(7) 0.8743(5) 0.0424(15) Uani 0.241(6) 1 d D . P B 2
H56C H 0.320917 0.579610 0.848882 0.051 Uiso 0.241(6) 1 calc R U P B 2
H56D H 0.237714 0.524313 0.873858 0.051 Uiso 0.241(6) 1 calc R U P B 2
C57 C 0.2567(5) 0.5727(3) 0.8900(2) 0.063(2) Uani 0.759(6) 1 d D . P B 1
H57A H 0.230513 0.624034 0.886137 0.076 Uiso 0.759(6) 1 calc R U P B 1
H57B H 0.202970 0.542187 0.870152 0.076 Uiso 0.759(6) 1 calc R U P B 1
C57A C 0.346(2) 0.5886(8) 0.9162(5) 0.081(9) Uani 0.241(6) 1 d D . P B 2
H57C H 0.430443 0.605702 0.917670 0.097 Uiso 0.241(6) 1 calc R U P B 2
H57D H 0.292810 0.632237 0.915459 0.097 Uiso 0.241(6) 1 calc R U P B 2
C58 C 0.2440(6) 0.5499(3) 0.9366(2) 0.064(2) Uani 0.759(6) 1 d D . P B 1
H58A H 0.269932 0.499109 0.940510 0.095 Uiso 0.759(6) 1 calc R U P B 1
H58B H 0.159216 0.554523 0.943174 0.095 Uiso 0.759(6) 1 calc R U P B 1
H58C H 0.294508 0.581298 0.956367 0.095 Uiso 0.759(6) 1 calc R U P B 1
C58A C 0.327(2) 0.5460(10) 0.9571(5) 0.057(6) Uani 0.241(6) 1 d D . P B 2
H58D H 0.250662 0.518634 0.952955 0.085 Uiso 0.241(6) 1 calc R U P B 2
H58E H 0.322765 0.579601 0.981819 0.085 Uiso 0.241(6) 1 calc R U P B 2
H58F H 0.394029 0.511996 0.963030 0.085 Uiso 0.241(6) 1 calc R U P B 2
C59 C 0.9488(3) 0.48885(15) 0.66045(10) 0.0231(6) Uani 1 1 d . . . . .
H59A H 1.020111 0.466195 0.648330 0.028 Uiso 1 1 calc R U . . .
H59B H 0.962921 0.490688 0.692772 0.028 Uiso 1 1 calc R U . . .
C60 C 0.9286(3) 0.56448(16) 0.64216(11) 0.0295(7) Uani 1 1 d . . . . .
H60A H 1.002672 0.593573 0.649319 0.035 Uiso 1 1 calc R U . . .
H60B H 0.862251 0.587549 0.657108 0.035 Uiso 1 1 calc R U . . .
C61 C 0.8973(3) 0.56838(17) 0.59295(11) 0.0299(7) Uani 1 1 d . . . . .
H61A H 0.824488 0.538284 0.585474 0.036 Uiso 1 1 calc R U . . .
H61B H 0.877022 0.619432 0.584842 0.036 Uiso 1 1 calc R U . . .
C62 C 0.9979(3) 0.5426(2) 0.56611(11) 0.0390(9) Uani 1 1 d . . . . .
H62A H 0.973187 0.548487 0.534865 0.059 Uiso 1 1 calc R U . . .
H62B H 1.014828 0.491059 0.572411 0.059 Uiso 1 1 calc R U . . .
H62C H 1.070839 0.571530 0.573626 0.059 Uiso 1 1 calc R U . . .
C63 C 1.0614(2) 0.29674(15) 0.59439(9) 0.0209(6) Uani 1 1 d . . . . .
H63A H 1.011791 0.259669 0.577781 0.025 Uiso 1 1 calc R U . . .
H63B H 1.113497 0.271631 0.617422 0.025 Uiso 1 1 calc R U . . .
C64 C 1.1383(3) 0.33809(16) 0.56398(10) 0.0245(6) Uani 1 1 d . . . . .
H64A H 1.182559 0.377203 0.580747 0.029 Uiso 1 1 calc R U . . .
H64B H 1.084715 0.361509 0.540701 0.029 Uiso 1 1 calc R U . . .
C65 C 1.2288(2) 0.29006(16) 0.54280(10) 0.0233(6) Uani 1 1 d . . . . .
H65A H 1.185028 0.250444 0.526306 0.028 Uiso 1 1 calc R U . . .
H65B H 1.283839 0.267417 0.565930 0.028 Uiso 1 1 calc R U . . .
C66 C 1.3028(3) 0.33308(18) 0.51187(11) 0.0330(8) Uani 1 1 d . . . . .
H66A H 1.248769 0.354062 0.488305 0.050 Uiso 1 1 calc R U . . .
H66B H 1.361090 0.300574 0.499250 0.050 Uiso 1 1 calc R U . . .
H66C H 1.346205 0.372344 0.528101 0.050 Uiso 1 1 calc R U . . .
Cl2 Cl 0.61658(6) 0.14169(4) 0.74848(2) 0.02350(15) Uani 1 1 d . . . . .
N2 N 0.60756(19) 0.37323(13) 0.74405(7) 0.0147(5) Uani 1 1 d . . . . .
O5 O 0.23142(18) 0.36029(11) 0.87438(7) 0.0255(5) Uani 1 1 d . . . . .
O6 O 0.35486(18) 0.45588(10) 0.83109(7) 0.0229(5) Uani 1 1 d . . . . .
O7 O 0.84047(16) 0.44714(10) 0.64786(6) 0.0180(4) Uani 1 1 d . . . . .
O8 O 0.98505(17) 0.34845(10) 0.61376(7) 0.0226(4) Uani 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0119
0 0 -1 0.0236
0 -1 0 0.0505
0 1 0 0.0489
-1 0 -1 0.1650
2 0 -1 0.1974
2 -1 -1 0.1945
1 1 -1 0.1730
0 -1 -2 0.0443
0 -1 1 0.0406
0 1 -1 0.0462
0 1 1 0.0410
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
C1 Au1 C17 163.76(12) . . ?
C1 Au1 Cl1 97.97(8) . . ?
C17 Au1 Cl1 98.26(8) . . ?
N1 Au1 C1 81.96(10) . . ?
N1 Au1 C17 81.81(10) . . ?
N1 Au1 Cl1 178.69(7) . . ?
C2 C1 Au1 129.6(2) . . ?
C2 C1 C6 119.0(2) . . ?
C6 C1 Au1 111.38(19) . . ?
C1 C2 H2 119.3 . . ?
C1 C2 C3 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.9(3) . . ?
O1 C4 C3 124.1(2) . . ?
O1 C4 C5 116.0(2) . . ?
C6 C5 C4 120.3(2) . . ?
O2 C5 C4 118.6(2) . . ?
O2 C5 C6 120.9(2) . . ?
C1 C6 C7 115.8(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 124.5(2) . . ?
C8 C7 C6 129.0(2) . . ?
N1 C7 C6 113.2(2) . . ?
N1 C7 C8 117.8(2) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 129.2(2) . . ?
N1 C11 C10 117.6(2) . . ?
N1 C11 C12 113.2(2) . . ?
C13 C12 C11 124.4(2) . . ?
C13 C12 C17 119.8(2) . . ?
C17 C12 C11 115.8(2) . . ?
C12 C13 C14 120.4(2) . . ?
O3 C13 C12 121.5(2) . . ?
O3 C13 C14 118.0(2) . . ?
C15 C14 C13 119.5(2) . . ?
O4 C14 C13 115.4(2) . . ?
O4 C14 C15 125.0(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 Au1 111.19(19) . . ?
C16 C17 Au1 130.1(2) . . ?
C16 C17 C12 118.7(2) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
O1 C18 H18A 110.2 . . ?
O1 C18 H18B 110.2 . . ?
O1 C18 C19 107.4(2) . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C18 C19 C20 113.1(3) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C19 C20 C21 112.4(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 108.4 . . ?
H22C C22 H22D 108.3 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C23A C22 H22C 109.9 . . ?
C23A C22 H22D 109.9 . . ?
C23A C22 O2 108.9(9) . . ?
O2 C22 H22A 110.1 . . ?
O2 C22 H22B 110.1 . . ?
O2 C22 H22C 109.9 . . ?
O2 C22 H22D 109.9 . . ?
O2 C22 C23 108.1(3) . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 C24 114.2(3) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23A H23C 108.9 . . ?
C22 C23A H23D 108.9 . . ?
C22 C23A C24A 113.2(15) . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A H23C 108.9 . . ?
C24A C23A H23D 108.9 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C23 C24 C25 111.4(4) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C23A C24A H24C 109.0 . . ?
C23A C24A H24D 109.0 . . ?
H24C C24A H24D 107.8 . . ?
C25A C24A C23A 113.1(18) . . ?
C25A C24A H24C 109.0 . . ?
C25A C24A H24D 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
O3 C26 H26A 110.2 . . ?
O3 C26 H26B 110.2 . . ?
O3 C26 C27 107.4(2) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.5(3) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 113.1(3) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 108.5 . . ?
C31 C30 H30A 110.2 . . ?
C31 C30 H30B 110.2 . . ?
O4 C30 H30A 110.2 . . ?
O4 C30 H30B 110.2 . . ?
O4 C30 C31 107.7(2) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.4(2) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C33 C32 C31 112.5(3) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 N1 Au1 117.53(18) . . ?
C11 N1 Au1 117.81(17) . . ?
C11 N1 C7 124.6(2) . . ?
C4 O1 C18 117.4(2) . . ?
C5 O2 C22 115.2(2) . . ?
C13 O3 C26 114.4(2) . . ?
C14 O4 C30 117.6(2) . . ?
C34 Au2 Cl2 98.90(8) . . ?
C50 Au2 C34 163.72(11) . . ?
C50 Au2 Cl2 97.38(8) . . ?
N2 Au2 C34 81.69(10) . . ?
N2 Au2 C50 82.03(10) . . ?
N2 Au2 Cl2 179.41(7) . . ?
C35 C34 Au2 130.8(2) . . ?
C35 C34 C39 118.2(3) . . ?
C39 C34 Au2 111.01(19) . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.8(3) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 119.8(3) . . ?
O5 C37 C36 125.1(3) . . ?
O5 C37 C38 115.0(2) . . ?
C39 C38 C37 120.2(3) . . ?
O6 C38 C37 118.3(2) . . ?
O6 C38 C39 121.5(2) . . ?
C34 C39 C40 115.6(2) . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 C40 124.3(2) . . ?
C41 C40 C39 128.4(2) . . ?
N2 C40 C39 113.2(2) . . ?
N2 C40 C41 118.4(2) . . ?
C40 C41 H41 120.6 . . ?
C40 C41 C42 118.8(3) . . ?
C42 C41 H41 120.6 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(3) . . ?
C43 C42 H42 119.1 . . ?
C42 C43 H43 120.5 . . ?
C42 C43 C44 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 129.0(2) . . ?
N2 C44 C43 117.7(2) . . ?
N2 C44 C45 113.3(2) . . ?
C46 C45 C44 124.2(2) . . ?
C46 C45 C50 120.0(2) . . ?
C50 C45 C44 115.8(2) . . ?
C45 C46 C47 120.0(2) . . ?
O7 C46 C45 120.5(2) . . ?
O7 C46 C47 119.3(2) . . ?
C48 C47 C46 119.7(3) . . ?
O8 C47 C46 115.8(2) . . ?
O8 C47 C48 124.5(3) . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.7(3) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(3) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 Au2 111.24(19) . . ?
C49 C50 Au2 129.8(2) . . ?
C49 C50 C45 119.0(2) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
O5 C51 H51A 110.4 . . ?
O5 C51 H51B 110.4 . . ?
O5 C51 C52 106.7(2) . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C51 C52 C53 113.4(2) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C52 C53 C54 111.9(3) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 107.9 . . ?
H55C C55 H55D 110.5 . . ?
C56 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C56A C55 H55C 113.1 . . ?
C56A C55 H55D 113.1 . . ?
O6 C55 H55A 109.2 . . ?
O6 C55 H55B 109.2 . . ?
O6 C55 H55C 113.1 . . ?
O6 C55 H55D 113.1 . . ?
O6 C55 C56 112.2(3) . . ?
O6 C55 C56A 92.8(6) . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 C55 110.0(4) . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
C55 C56A H56C 109.6 . . ?
C55 C56A H56D 109.6 . . ?
H56C C56A H56D 108.2 . . ?
C57A C56A C55 110.1(11) . . ?
C57A C56A H56C 109.6 . . ?
C57A C56A H56D 109.6 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 C56 112.1(5) . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56A C57A H57C 108.7 . . ?
C56A C57A H57D 108.7 . . ?
H57C C57A H57D 107.6 . . ?
C58A C57A C56A 114.2(14) . . ?
C58A C57A H57C 108.7 . . ?
C58A C57A H57D 108.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
H59A C59 H59B 108.6 . . ?
C60 C59 H59A 110.3 . . ?
C60 C59 H59B 110.3 . . ?
O7 C59 H59A 110.3 . . ?
O7 C59 H59B 110.3 . . ?
O7 C59 C60 106.9(2) . . ?
C59 C60 H60A 108.4 . . ?
C59 C60 H60B 108.4 . . ?
C59 C60 C61 115.3(3) . . ?
H60A C60 H60B 107.5 . . ?
C61 C60 H60A 108.4 . . ?
C61 C60 H60B 108.4 . . ?
C60 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C60 113.7(3) . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
H63A C63 H63B 108.5 . . ?
C64 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
O8 C63 H63A 110.2 . . ?
O8 C63 H63B 110.2 . . ?
O8 C63 C64 107.6(2) . . ?
C63 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C63 C64 C65 113.2(2) . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C64 C65 H65A 109.3 . . ?
C64 C65 H65B 109.3 . . ?
C64 C65 C66 111.8(3) . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C40 N2 Au2 118.28(17) . . ?
C40 N2 C44 124.2(2) . . ?
C44 N2 Au2 117.46(17) . . ?
C37 O5 C51 118.6(2) . . ?
C38 O6 C55 114.4(2) . . ?
C46 O7 C59 116.5(2) . . ?
C47 O8 C63 117.7(2) . . ?
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 C1 2.051(3) . ?
Au1 C17 2.057(3) . ?
Au1 Cl1 2.2757(7) . ?
Au1 N1 1.970(2) . ?
C1 C2 1.382(4) . ?
C1 C6 1.422(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 C5 1.404(4) . ?
C4 O1 1.371(3) . ?
C5 C6 1.398(4) . ?
C5 O2 1.381(3) . ?
C6 C7 1.481(4) . ?
C7 C8 1.390(4) . ?
C7 N1 1.370(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 C12 1.477(4) . ?
C11 N1 1.369(3) . ?
C12 C13 1.394(4) . ?
C12 C17 1.426(4) . ?
C13 C14 1.407(4) . ?
C13 O3 1.384(3) . ?
C14 C15 1.401(4) . ?
C14 O4 1.367(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.512(4) . ?
C18 O1 1.436(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.522(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.518(5) . ?
C22 C23A 1.44(2) . ?
C22 O2 1.450(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.522(6) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.55(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.523(5) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.520(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(4) . ?
C26 O3 1.439(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.529(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.510(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(4) . ?
C30 O4 1.435(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.517(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Au2 C34 2.060(3) . ?
Au2 C50 2.054(3) . ?
Au2 Cl2 2.2794(7) . ?
Au2 N2 1.970(2) . ?
C34 C35 1.378(4) . ?
C34 C39 1.435(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(4) . ?
C37 C38 1.408(4) . ?
C37 O5 1.365(3) . ?
C38 C39 1.391(4) . ?
C38 O6 1.380(3) . ?
C39 C40 1.478(4) . ?
C40 C41 1.387(4) . ?
C40 N2 1.362(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(4) . ?
C44 C45 1.476(4) . ?
C44 N2 1.375(3) . ?
C45 C46 1.394(4) . ?
C45 C50 1.427(4) . ?
C46 C47 1.409(4) . ?
C46 O7 1.379(3) . ?
C47 C48 1.384(4) . ?
C47 O8 1.369(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.398(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.385(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.510(4) . ?
C51 O5 1.431(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.516(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.518(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 C56 1.528(5) . ?
C55 C56A 1.559(9) . ?
C55 O6 1.442(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.511(7) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.510(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.502(8) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.501(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.506(4) . ?
C59 O7 1.451(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.521(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.513(4) . ?
C63 O8 1.429(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.517(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.520(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
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 C1 C2 C3 179.4(2) . . . . ?
Au1 C1 C6 C5 -177.7(2) . . . . ?
Au1 C1 C6 C7 3.6(3) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C1 C6 C7 C8 178.6(3) . . . . ?
C1 C6 C7 N1 -0.4(3) . . . . ?
C2 C1 C6 C5 2.2(4) . . . . ?
C2 C1 C6 C7 -176.5(2) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C2 C3 C4 O1 -176.3(3) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 O2 -174.7(2) . . . . ?
C3 C4 O1 C18 -1.1(4) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C4 C5 O2 C22 -72.3(3) . . . . ?
C5 C4 O1 C18 -179.6(2) . . . . ?
C5 C6 C7 C8 0.0(4) . . . . ?
C5 C6 C7 N1 -179.1(2) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C6 C5 O2 C22 113.4(3) . . . . ?
C6 C7 C8 C9 -179.1(3) . . . . ?
C6 C7 N1 Au1 -3.2(3) . . . . ?
C6 C7 N1 C11 179.5(2) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C7 N1 Au1 177.58(19) . . . . ?
C8 C7 N1 C11 0.3(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -178.9(3) . . . . ?
C9 C10 C11 N1 -0.7(4) . . . . ?
C10 C11 C12 C13 -3.5(4) . . . . ?
C10 C11 C12 C17 174.1(3) . . . . ?
C10 C11 N1 Au1 -177.16(19) . . . . ?
C10 C11 N1 C7 0.1(4) . . . . ?
C11 C12 C13 C14 175.8(3) . . . . ?
C11 C12 C13 O3 -0.1(4) . . . . ?
C11 C12 C17 Au1 4.9(3) . . . . ?
C11 C12 C17 C16 -174.8(2) . . . . ?
C12 C11 N1 Au1 1.4(3) . . . . ?
C12 C11 N1 C7 178.6(2) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C12 C13 C14 O4 179.0(2) . . . . ?
C12 C13 O3 C26 -99.7(3) . . . . ?
C13 C12 C17 Au1 -177.4(2) . . . . ?
C13 C12 C17 C16 2.9(4) . . . . ?
C13 C14 C15 C16 2.5(4) . . . . ?
C13 C14 O4 C30 -179.8(2) . . . . ?
C14 C13 O3 C26 84.3(3) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C14 O4 C30 0.2(4) . . . . ?
C15 C16 C17 Au1 179.0(2) . . . . ?
C15 C16 C17 C12 -1.4(4) . . . . ?
C17 C12 C13 C14 -1.7(4) . . . . ?
C17 C12 C13 O3 -177.6(2) . . . . ?
C18 C19 C20 C21 -178.7(3) . . . . ?
C19 C18 O1 C4 179.0(2) . . . . ?
C22 C23 C24 C25 178.3(4) . . . . ?
C22 C23A C24A C25A -171.4(17) . . . . ?
C23 C22 O2 C5 147.5(3) . . . . ?
C23A C22 O2 C5 172.6(9) . . . . ?
C26 C27 C28 C29 75.8(4) . . . . ?
C27 C26 O3 C13 -170.8(2) . . . . ?
C30 C31 C32 C33 -177.3(3) . . . . ?
C31 C30 O4 C14 176.4(2) . . . . ?
N1 C7 C8 C9 -0.1(4) . . . . ?
N1 C11 C12 C13 178.2(2) . . . . ?
N1 C11 C12 C17 -4.2(3) . . . . ?
O1 C4 C5 C6 178.1(2) . . . . ?
O1 C4 C5 O2 3.8(4) . . . . ?
O1 C18 C19 C20 175.2(2) . . . . ?
O2 C5 C6 C1 172.4(2) . . . . ?
O2 C5 C6 C7 -9.0(4) . . . . ?
O2 C22 C23 C24 58.1(4) . . . . ?
O2 C22 C23A C24A -63.5(16) . . . . ?
O3 C13 C14 C15 175.0(2) . . . . ?
O3 C13 C14 O4 -5.0(4) . . . . ?
O3 C26 C27 C28 71.4(3) . . . . ?
O4 C14 C15 C16 -177.5(3) . . . . ?
O4 C30 C31 C32 178.0(2) . . . . ?
Au2 C34 C35 C36 178.0(2) . . . . ?
Au2 C34 C39 C38 -177.1(2) . . . . ?
Au2 C34 C39 C40 5.5(3) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C34 C39 C40 C41 174.7(3) . . . . ?
C34 C39 C40 N2 -4.2(3) . . . . ?
C35 C34 C39 C38 3.0(4) . . . . ?
C35 C34 C39 C40 -174.4(2) . . . . ?
C35 C36 C37 C38 3.3(4) . . . . ?
C35 C36 C37 O5 -177.7(3) . . . . ?
C36 C37 C38 C39 -2.5(4) . . . . ?
C36 C37 C38 O6 175.1(2) . . . . ?
C36 C37 O5 C51 0.5(4) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C37 C38 C39 C40 176.4(3) . . . . ?
C37 C38 O6 C55 82.0(3) . . . . ?
C38 C37 O5 C51 179.5(2) . . . . ?
C38 C39 C40 C41 -2.5(5) . . . . ?
C38 C39 C40 N2 178.5(3) . . . . ?
C39 C34 C35 C36 -2.2(4) . . . . ?
C39 C38 O6 C55 -100.5(3) . . . . ?
C39 C40 C41 C42 179.6(3) . . . . ?
C39 C40 N2 Au2 0.6(3) . . . . ?
C39 C40 N2 C44 179.2(2) . . . . ?
C40 C41 C42 C43 1.7(4) . . . . ?
C41 C40 N2 Au2 -178.40(19) . . . . ?
C41 C40 N2 C44 0.2(4) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C42 C43 C44 C45 -179.2(3) . . . . ?
C42 C43 C44 N2 -0.9(4) . . . . ?
C43 C44 C45 C46 -3.3(4) . . . . ?
C43 C44 C45 C50 176.7(3) . . . . ?
C43 C44 N2 Au2 179.65(19) . . . . ?
C43 C44 N2 C40 1.1(4) . . . . ?
C44 C45 C46 C47 176.8(3) . . . . ?
C44 C45 C46 O7 -8.6(4) . . . . ?
C44 C45 C50 Au2 4.0(3) . . . . ?
C44 C45 C50 C49 -176.8(2) . . . . ?
C45 C44 N2 Au2 -1.8(3) . . . . ?
C45 C44 N2 C40 179.6(2) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C45 C46 C47 O8 178.6(2) . . . . ?
C45 C46 O7 C59 112.8(3) . . . . ?
C46 C45 C50 Au2 -176.0(2) . . . . ?
C46 C45 C50 C49 3.2(4) . . . . ?
C46 C47 C48 C49 1.8(4) . . . . ?
C46 C47 O8 C63 179.2(2) . . . . ?
C47 C46 O7 C59 -72.6(3) . . . . ?
C47 C48 C49 C50 -1.7(4) . . . . ?
C48 C47 O8 C63 -2.9(4) . . . . ?
C48 C49 C50 Au2 178.3(2) . . . . ?
C48 C49 C50 C45 -0.8(4) . . . . ?
C50 C45 C46 C47 -3.2(4) . . . . ?
C50 C45 C46 O7 171.4(2) . . . . ?
C51 C52 C53 C54 -174.7(3) . . . . ?
C52 C51 O5 C37 177.2(2) . . . . ?
C55 C56 C57 C58 74.7(6) . . . . ?
C55 C56A C57A C58A -68(2) . . . . ?
C56 C55 O6 C38 -178.0(3) . . . . ?
C56A C55 O6 C38 -153.9(7) . . . . ?
C59 C60 C61 C62 -64.8(4) . . . . ?
C60 C59 O7 C46 -177.8(2) . . . . ?
C63 C64 C65 C66 179.0(3) . . . . ?
C64 C63 O8 C47 -177.3(2) . . . . ?
N2 C40 C41 C42 -1.5(4) . . . . ?
N2 C44 C45 C46 178.4(2) . . . . ?
N2 C44 C45 C50 -1.6(3) . . . . ?
O5 C37 C38 C39 178.5(2) . . . . ?
O5 C37 C38 O6 -3.9(4) . . . . ?
O5 C51 C52 C53 177.5(2) . . . . ?
O6 C38 C39 C34 -178.2(2) . . . . ?
O6 C38 C39 C40 -1.1(4) . . . . ?
O6 C55 C56 C57 71.9(5) . . . . ?
O6 C55 C56A C57A 175.2(13) . . . . ?
O7 C46 C47 C48 -173.9(2) . . . . ?
O7 C46 C47 O8 4.0(4) . . . . ?
O7 C59 C60 C61 -56.0(3) . . . . ?
O8 C47 C48 C49 -176.0(3) . . . . ?
O8 C63 C64 C65 177.1(2) . . . . ?
loop_
_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
0.0010 -0.0002 1.0014 -0.0180 -0.0137 0.0055
-0.0010 0.0002 -1.0014 0.0180 0.0137 -0.0055
-0.0003 -1.0006 -0.0015 0.0096 0.0025 0.0374
0.0003 1.0006 0.0015 -0.0096 -0.0025 -0.0374
-1.0023 0.0002 -0.9949 0.0591 -0.0351 -0.0129
2.0017 0.0000 -1.0143 -0.0642 0.1113 0.0093
2.0015 -1.0006 -1.0158 -0.0546 0.1137 0.0467
1.0006 1.0007 -1.0063 -0.0328 0.0600 -0.0355
-0.0022 -1.0003 -2.0043 0.0457 0.0298 0.0264
0.0007 -1.0008 0.9999 -0.0084 -0.0112 0.0429
-0.0007 1.0008 -0.9999 0.0084 0.0112 -0.0429
0.0012 1.0005 1.0029 -0.0277 -0.0161 -0.0319
