#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:10:39 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250062 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/45/4134517.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_4134517
loop_
_publ_author_name
'Reiersølmoen, Ann Christin'
'Csókás, Dániel'
'Øien-Ødegaard, Sigurd'
'Vanderkooy, Alan'
'Gupta, Arvind Kumar'
'Carlsson, Anna-Carin C'
'Orthaber, Andreas'
'Fiksdahl, Anne'
'Pápai, Imre'
'Erdélyi, Máté'
_publ_section_title
;
 Catalytic Activity of trans-Bis(pyridine)gold Complexes.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6439
_journal_page_last               6446
_journal_paper_doi               10.1021/jacs.0c01941
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C72 H40 Au2 N4, 2(Au Cl4), C H2 Cl2'
_chemical_formula_sum            'C73 H42 Au4 Cl10 N4'
_chemical_formula_weight         2117.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 125.911(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.339(3)
_cell_length_b                   15.8633(15)
_cell_length_c                   20.316(2)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.146
_cell_measurement_theta_min      2.341
_cell_volume                     6875.1(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1655
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20636
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.064
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.944
_exptl_absorpt_correction_T_max  0.745429
_exptl_absorpt_correction_T_min  0.474741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 96645 reflections, Rint = 0.1655
 (23017 with I > 3sig(I), Rint = 0.0945)

HKLF 5 dataset constructed from all observations involving domain 1
  30703 Corrected reflections written to file AG_AGfreetwinnew_489_0m_5.hkl
Reflections merged according to point-group m     
Single reflections that also occur in composites not omitted
Racemic twinning not included for all components
Second component not inverted relative to first
Minimum and maximum apparent transmission:  0.474741  0.745429
Additional spherical absorption correction applied with mu*r =  0.2000
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       prism
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details
;
 Flack x determined using 4437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         20636
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0835P)²+38.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                15699
_reflns_number_total             20636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c01941_si_003.cif
_cod_data_source_block           AC489twin
_cod_depositor_comments
'Adding full bibliography for 4134515--4134517.cif.'
_cod_database_code               4134517
_shelx_shelxl_version_number     2018/3
_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   0.616
_shelx_estimated_absorpt_t_min   0.367
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8192(19)
 0.1808(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C67) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C47, C73, C70, C69, C68, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C31(H31),
  C32(H32), C34(H34), C35(H35), C38(H38), C39(H39), C41(H41), C42(H42),
 C48(H48), C49(H49), C51(H51), C53(H53), C58(H58), C59(H59), C63(H63), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C73(H73)
;
_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'
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
Au2 Au 0.55788(5) 0.33644(7) 0.58129(6) 0.0197(2) Uani 1 1 d . . . . .
Au1 Au 0.65734(5) 0.35836(7) 0.78742(6) 0.0206(2) Uani 1 1 d . . . . .
Au4 Au 0.75692(5) 0.67026(7) 0.60101(6) 0.0265(3) Uani 1 1 d . . . . .
Au3 Au 0.40144(6) 0.31243(9) 0.24538(7) 0.0354(3) Uani 1 1 d . . . . .
Cl5 Cl 0.8565(4) 0.6208(5) 0.6933(5) 0.039(2) Uani 1 1 d . . . . .
Cl6 Cl 0.7553(5) 0.7257(6) 0.7030(6) 0.047(2) Uani 1 1 d . . . . .
Cl8 Cl 0.7588(4) 0.6144(5) 0.4976(5) 0.0340(18) Uani 1 1 d . . . . .
Cl3 Cl 0.3404(4) 0.2933(6) 0.1081(5) 0.045(2) Uani 1 1 d . . . . .
Cl7 Cl 0.6571(4) 0.7167(6) 0.5079(6) 0.047(2) Uani 1 1 d . . . . .
Cl9 Cl 0.4735(5) 0.9928(7) 0.6626(7) 0.060(3) Uani 1 1 d . . . . .
Cl4 Cl 0.4299(6) 0.1758(7) 0.2608(7) 0.063(3) Uani 1 1 d . . . . .
Cl1 Cl 0.4594(5) 0.3271(7) 0.3816(6) 0.058(3) Uani 1 1 d . . . . .
Cl10 Cl 0.3717(6) 0.9526(8) 0.4956(8) 0.077(3) Uani 1 1 d . . . . .
Cl2 Cl 0.3750(6) 0.4510(7) 0.2298(7) 0.074(3) Uani 1 1 d . . . . .
N1 N 0.7324(10) 0.3909(15) 0.7904(13) 0.021(5) Uani 1 1 d . . . . .
N3 N 0.6282(11) 0.3701(14) 0.5763(14) 0.021(5) Uani 1 1 d . . . . .
N2 N 0.5844(10) 0.3269(14) 0.7917(13) 0.015(5) Uani 1 1 d . U . . .
C1 C 0.5586(14) 0.7740(18) 0.6719(17) 0.026(7) Uani 1 1 d . . . . .
H1 H 0.568805 0.832270 0.678139 0.031 Uiso 1 1 calc R . . . .
C2 C 0.5894(13) 0.6288(17) 0.6809(17) 0.019(6) Uani 1 1 d . U . . .
C3 C 0.7355(14) 0.4695(17) 0.7657(17) 0.020(6) Uani 1 1 d . . . . .
C4 C 0.6038(15) 0.7146(17) 0.6887(19) 0.024(6) Uani 1 1 d . . . . .
H4 H 0.644132 0.732345 0.705322 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7141(16) -0.056(2) 0.714(2) 0.038(8) Uani 1 1 d . U . . .
H5 H 0.735522 -0.099596 0.707439 0.046 Uiso 1 1 calc R . . . .
C6 C 0.6288(14) 0.4455(19) 0.5462(18) 0.028(7) Uani 1 1 d . . . . .
C7 C 0.5110(13) 0.226(2) 0.7801(19) 0.030(7) Uani 1 1 d . . . . .
H7 H 0.496088 0.170066 0.771273 0.036 Uiso 1 1 calc R . . . .
N4 N 0.4827(10) 0.3063(15) 0.5814(13) 0.021(5) Uani 1 1 d . . . . .
C8 C 0.6374(14) 0.5724(18) 0.7025(18) 0.023(6) Uani 1 1 d . . . . .
C9 C 0.7114(17) 0.025(2) 0.685(3) 0.048(10) Uani 1 1 d . . . . .
H9 H 0.730849 0.036438 0.658295 0.057 Uiso 1 1 calc R . . . .
C10 C 0.4853(15) 0.666(2) 0.6382(19) 0.031(7) Uani 1 1 d . . . . .
H10 H 0.445095 0.647966 0.622417 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4051(14) 0.2092(19) 0.5619(19) 0.027(7) Uani 1 1 d . . . . .
H11 H 0.386986 0.154429 0.547718 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4957(16) 0.6935(19) 0.4725(19) 0.030(7) Uani 1 1 d . . . . .
H12 H 0.537913 0.712218 0.501631 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5276(12) 0.6051(18) 0.6520(17) 0.021(6) Uani 1 1 d . . . . .
C14 C 0.6096(14) 0.540(2) 0.8501(19) 0.028(7) Uani 1 1 d . . . . .
C15 C 0.6373(16) 0.6216(19) 0.8716(19) 0.032(8) Uani 1 1 d . . . . .
C16 C 0.4833(15) 0.608(2) 0.4581(18) 0.032(8) Uani 1 1 d . . . . .
C17 C 0.4852(15) 0.289(2) 0.7965(19) 0.033(8) Uani 1 1 d . . . . .
H17 H 0.449713 0.277304 0.796171 0.040 Uiso 1 1 calc R . . . .
C18 C 0.5057(12) 0.1123(18) 0.5214(17) 0.023(6) Uani 1 1 d . . . . .
C19 C 0.6172(15) 0.134(2) 0.7446(19) 0.031(8) Uani 1 1 d . . . . .
C20 C 0.8380(13) 0.365(2) 0.8315(18) 0.031(7) Uani 1 1 d . . . . .
H20 H 0.871594 0.326006 0.851671 0.037 Uiso 1 1 calc R . . . .
C21 C 0.6867(16) -0.073(2) 0.751(2) 0.042(8) Uani 1 1 d . U . . .
H21 H 0.688931 -0.127500 0.772298 0.050 Uiso 1 1 calc R . . . .
C22 C 0.4978(15) 0.749(2) 0.646(2) 0.036(8) Uani 1 1 d . . . . .
H22 H 0.466987 0.789433 0.634088 0.043 Uiso 1 1 calc R . . . .
C23 C 0.7310(14) 0.343(2) 0.607(2) 0.033(8) Uani 1 1 d . . . . .
H23 H 0.766240 0.306980 0.630675 0.040 Uiso 1 1 calc R . . . .
C24 C 0.6990(19) 0.633(2) 0.896(2) 0.042(9) Uani 1 1 d . . . . .
H24 H 0.722949 0.586269 0.899551 0.051 Uiso 1 1 calc R . . . .
C25 C 0.5074(13) 0.5203(18) 0.6368(17) 0.023(6) Uani 1 1 d . U . . .
C26 C 0.7719(13) 0.1230(19) 0.9185(17) 0.028(7) Uani 1 1 d . . . . .
C27 C 0.4068(14) 0.3503(18) 0.6016(17) 0.025(6) Uani 1 1 d . . . . .
H27 H 0.388877 0.393269 0.614572 0.030 Uiso 1 1 calc R . . . .
C28 C 0.7753(13) 0.198(2) 0.8811(17) 0.030(7) Uani 1 1 d . . . . .
C29 C 0.7825(14) 0.3407(18) 0.8243(17) 0.024(6) Uani 1 1 d . . . . .
C30 C 0.5858(14) 0.471(2) 0.8324(18) 0.028(7) Uani 1 1 d . . . . .
C31 C 0.7897(12) 0.4980(18) 0.7746(17) 0.022(6) Uani 1 1 d . U . . .
H31 H 0.790594 0.553317 0.757423 0.027 Uiso 1 1 calc R . . . .
C32 C 0.3824(14) 0.271(2) 0.5828(19) 0.036(8) Uani 1 1 d . . . . .
H32 H 0.347908 0.258641 0.584715 0.043 Uiso 1 1 calc R . . . .
C33 C 0.6492(14) 0.0699(18) 0.734(2) 0.032(7) Uani 1 1 d . . . . .
C34 C 0.7241(19) 0.711(3) 0.913(2) 0.048(10) Uani 1 1 d . . . . .
H34 H 0.764383 0.718773 0.925200 0.058 Uiso 1 1 calc R . . . .
C35 C 0.5086(16) 0.371(2) 0.814(2) 0.036(8) Uani 1 1 d . . . . .
H35 H 0.490016 0.413543 0.825743 0.043 Uiso 1 1 calc R . . . .
C36 C 0.4587(13) 0.3669(17) 0.6013(18) 0.024(6) Uani 1 1 d . . . . .
C37 C 0.6797(14) 0.0893(18) 0.6943(17) 0.026(7) Uani 1 1 d . . . . .
C38 C 0.8047(15) 0.053(2) 0.9313(19) 0.039(9) Uani 1 1 d . . . . .
H38 H 0.828813 0.048085 0.910497 0.047 Uiso 1 1 calc R . . . .
C39 C 0.7383(15) 0.129(2) 0.9543(18) 0.034(8) Uani 1 1 d . . . . .
H39 H 0.714560 0.178770 0.945183 0.041 Uiso 1 1 calc R . . . .
C40 C 0.5923(13) 0.1873(18) 0.7582(16) 0.023(6) Uani 1 1 d . . . . .
C41 C 0.6059(18) 0.690(2) 0.873(2) 0.044(9) Uani 1 1 d . . . . .
H41 H 0.564363 0.682372 0.856914 0.053 Uiso 1 1 calc R . . . .
C42 C 0.4490(17) 0.752(2) 0.446(2) 0.041(9) Uani 1 1 d . . . . .
H42 H 0.458347 0.810843 0.456731 0.049 Uiso 1 1 calc R . . . .
C43 C 0.6782(15) 0.3191(18) 0.6052(17) 0.026(7) Uani 1 1 d . . . . .
C44 C 0.5343(15) 0.5480(18) 0.4893(19) 0.024(7) Uani 1 1 d . . . . .
C45 C 0.6825(13) 0.524(2) 0.7309(17) 0.029(7) Uani 1 1 d . . . . .
C46 C 0.5596(12) 0.3882(19) 0.8130(16) 0.022(6) Uani 1 1 d . . . . .
C47 C 0.5300(14) 0.0505(19) 0.4955(19) 0.031(6) Uani 1 1 d . U . . .
C48 C 0.655(2) -0.008(2) 0.758(2) 0.054(11) Uani 1 1 d . . . . .
H48 H 0.635494 -0.021440 0.783421 0.065 Uiso 1 1 calc R . . . .
C49 C 0.6788(13) 0.4719(18) 0.5439(16) 0.023(6) Uani 1 1 d . . . . .
H49 H 0.677139 0.524967 0.520977 0.028 Uiso 1 1 calc R . . . .
C50 C 0.4859(12) 0.4488(17) 0.6211(16) 0.018(6) Uani 1 1 d . . . . .
C51 C 0.3730(17) 0.637(3) 0.388(2) 0.056(11) Uani 1 1 d . . . . .
H51 H 0.330924 0.618164 0.359762 0.067 Uiso 1 1 calc R . . . .
C52 C 0.6772(14) 0.2380(18) 0.6369(17) 0.024(6) Uani 1 1 d . . . . .
C53 C 0.7304(14) 0.4200(19) 0.5752(18) 0.027(7) Uani 1 1 d . . . . .
H53 H 0.764725 0.436887 0.574565 0.032 Uiso 1 1 calc R . . . .
C54 C 0.7789(14) 0.2606(18) 0.8532(19) 0.028(7) Uani 1 1 d . . . . .
C55 C 0.5641(14) 0.2505(19) 0.7766(17) 0.029(7) Uani 1 1 d . . . . .
C56 C 0.6775(16) 0.171(2) 0.663(2) 0.034(8) Uani 1 1 d . . . . .
C57 C 0.4852(15) 0.1673(19) 0.540(2) 0.032(7) Uani 1 1 d . . . . .
C58 C 0.3867(18) 0.722(3) 0.402(2) 0.053(11) Uani 1 1 d . . . . .
H58 H 0.353396 0.761620 0.382204 0.064 Uiso 1 1 calc R . . . .
C59 C 0.631(2) 0.765(3) 0.895(3) 0.058(11) Uani 1 1 d . . . . .
H59 H 0.609260 0.811263 0.898560 0.070 Uiso 1 1 calc R . . . .
C60 C 0.5756(14) 0.5013(17) 0.5145(17) 0.020(6) Uani 1 1 d . . . . .
C61 C 0.3965(19) 0.958(2) 0.596(3) 0.057(11) Uani 1 1 d . . . . .
H61A H 0.368470 0.996438 0.599468 0.069 Uiso 1 1 calc R . . . .
H61B H 0.392808 0.901204 0.613581 0.069 Uiso 1 1 calc R . . . .
C62 C 0.4582(13) 0.2299(18) 0.5619(19) 0.026(7) Uani 1 1 d . . . . .
C63 C 0.694(3) 0.776(2) 0.915(2) 0.068(15) Uani 1 1 d . . . . .
H63 H 0.713167 0.830140 0.928634 0.081 Uiso 1 1 calc R . . . .
C64 C 0.8416(16) 0.447(2) 0.808(2) 0.038(8) Uani 1 1 d . . . . .
H64 H 0.878669 0.465941 0.815151 0.046 Uiso 1 1 calc R . . . .
C65 C 0.547(2) -0.030(2) 0.533(3) 0.057(10) Uani 1 1 d . U . . .
H65 H 0.540304 -0.042999 0.573102 0.068 Uiso 1 1 calc R . . . .
C66 C 0.7698(18) -0.003(2) 1.007(2) 0.053(11) Uani 1 1 d . . . . .
H66 H 0.767866 -0.048391 1.036235 0.064 Uiso 1 1 calc R . . . .
C67 C 0.4219(15) 0.579(2) 0.415(2) 0.038(8) Uani 1 1 d . U . . .
H67 H 0.412998 0.520226 0.403663 0.046 Uiso 1 1 calc R . . . .
C68 C 0.5725(19) -0.090(3) 0.510(3) 0.058(9) Uani 1 1 d . U . . .
H68 H 0.584202 -0.143840 0.535870 0.070 Uiso 1 1 calc R . . . .
C69 C 0.5810(19) -0.073(3) 0.452(3) 0.057(10) Uani 1 1 d . U . . .
H69 H 0.598198 -0.114206 0.436424 0.069 Uiso 1 1 calc R . . . .
C70 C 0.564(3) 0.006(3) 0.416(3) 0.078(15) Uani 1 1 d . U . . .
H70 H 0.567710 0.017723 0.372706 0.094 Uiso 1 1 calc R . . . .
C71 C 0.8035(19) -0.015(2) 0.976(2) 0.053(11) Uani 1 1 d . . . . .
H71 H 0.824933 -0.066610 0.983970 0.063 Uiso 1 1 calc R . . . .
C72 C 0.7397(17) 0.068(2) 1.000(2) 0.047(10) Uani 1 1 d . . . . .
H72 H 0.719894 0.074336 1.026378 0.056 Uiso 1 1 calc R . . . .
C73 C 0.543(2) 0.066(3) 0.442(3) 0.075(15) Uani 1 1 d . U . . .
H73 H 0.537129 0.121645 0.421921 0.090 Uiso 1 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 0.0033 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'
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
N3 Au2 N4 176.9(9) . . ?
N1 Au1 N2 176.6(9) . . ?
Cl5 Au4 Cl8 89.3(3) . . ?
Cl6 Au4 Cl5 90.7(3) . . ?
Cl6 Au4 Cl8 179.8(4) . . ?
Cl6 Au4 Cl7 90.1(4) . . ?
Cl7 Au4 Cl5 178.8(3) . . ?
Cl7 Au4 Cl8 90.0(3) . . ?
Cl4 Au3 Cl3 88.8(4) . . ?
Cl4 Au3 Cl1 89.9(4) . . ?
Cl4 Au3 Cl2 178.5(5) . . ?
Cl1 Au3 Cl3 177.5(4) . . ?
Cl1 Au3 Cl2 90.1(4) . . ?
Cl2 Au3 Cl3 91.2(4) . . ?
C3 N1 Au1 119.6(19) . . ?
C29 N1 Au1 121.2(19) . . ?
C29 N1 C3 119(2) . . ?
C6 N3 Au2 121(2) . . ?
C6 N3 C43 117(3) . . ?
C43 N3 Au2 121.1(19) . . ?
C46 N2 Au1 118.4(18) . . ?
C55 N2 Au1 119(2) . . ?
C55 N2 C46 122(2) . . ?
C4 C1 C22 121(3) . . ?
C4 C2 C13 118(3) . . ?
C8 C2 C4 117(3) . . ?
C8 C2 C13 125(3) . . ?
N1 C3 C31 122(3) . . ?
N1 C3 C45 119(3) . . ?
C31 C3 C45 120(3) . . ?
C1 C4 C2 120(3) . . ?
C21 C5 C9 121(3) . . ?
N3 C6 C49 123(3) . . ?
N3 C6 C60 119(3) . . ?
C49 C6 C60 119(3) . . ?
C17 C7 C55 116(3) . . ?
C36 N4 Au2 118(2) . . ?
C62 N4 Au2 121(2) . . ?
C62 N4 C36 121(3) . . ?
C45 C8 C2 173(3) . . ?
C37 C9 C5 119(3) . . ?
C22 C10 C13 123(3) . . ?
C32 C11 C62 117(3) . . ?
C42 C12 C16 122(3) . . ?
C10 C13 C2 120(3) . . ?
C10 C13 C25 118(3) . . ?
C25 C13 C2 122(3) . . ?
C30 C14 C15 179(3) . . ?
C24 C15 C14 120(3) . . ?
C41 C15 C14 121(3) . . ?
C41 C15 C24 118(3) . . ?
C12 C16 C44 120(3) . . ?
C67 C16 C12 120(3) . . ?
C67 C16 C44 120(3) . . ?
C7 C17 C35 122(3) . . ?
C57 C18 C47 176(3) . . ?
C40 C19 C33 176(3) . . ?
C64 C20 C29 119(3) . . ?
C5 C21 C48 117(3) . . ?
C10 C22 C1 118(3) . . ?
C53 C23 C43 119(3) . . ?
C34 C24 C15 120(4) . . ?
C50 C25 C13 176(3) . . ?
C28 C26 C39 117(3) . . ?
C38 C26 C28 124(3) . . ?
C38 C26 C39 118(3) . . ?
C32 C27 C36 118(3) . . ?
C54 C28 C26 177(3) . . ?
N1 C29 C20 122(3) . . ?
N1 C29 C54 117(3) . . ?
C54 C29 C20 120(3) . . ?
C14 C30 C46 178(3) . . ?
C64 C31 C3 121(3) . . ?
C11 C32 C27 123(3) . . ?
C19 C33 C37 120(3) . . ?
C48 C33 C19 125(3) . . ?
C48 C33 C37 115(3) . . ?
C63 C34 C24 121(4) . . ?
C46 C35 C17 119(3) . . ?
N4 C36 C27 120(3) . . ?
N4 C36 C50 120(3) . . ?
C27 C36 C50 120(3) . . ?
C9 C37 C33 119(3) . . ?
C9 C37 C56 118(3) . . ?
C56 C37 C33 123(3) . . ?
C26 C38 C71 120(4) . . ?
C72 C39 C26 122(3) . . ?
C19 C40 C55 178(3) . . ?
C59 C41 C15 123(4) . . ?
C12 C42 C58 117(4) . . ?
N3 C43 C23 123(3) . . ?
N3 C43 C52 117(3) . . ?
C23 C43 C52 120(3) . . ?
C60 C44 C16 179(3) . . ?
C8 C45 C3 178(3) . . ?
N2 C46 C30 120(3) . . ?
N2 C46 C35 120(3) . . ?
C35 C46 C30 120(3) . . ?
C65 C47 C18 119(3) . . ?
C73 C47 C18 124(3) . . ?
C73 C47 C65 117(4) . . ?
C33 C48 C21 129(4) . . ?
C53 C49 C6 120(3) . . ?
C25 C50 C36 178(3) . . ?
C58 C51 C67 120(3) . . ?
C56 C52 C43 179(3) . . ?
C23 C53 C49 119(3) . . ?
C28 C54 C29 175(3) . . ?
N2 C55 C7 120(3) . . ?
N2 C55 C40 121(3) . . ?
C40 C55 C7 119(3) . . ?
C52 C56 C37 178(4) . . ?
C18 C57 C62 177(3) . . ?
C51 C58 C42 122(4) . . ?
C41 C59 C63 117(4) . . ?
C44 C60 C6 178(3) . . ?
Cl9 C61 Cl10 113(2) . . ?
N4 C62 C11 121(3) . . ?
N4 C62 C57 119(3) . . ?
C57 C62 C11 120(3) . . ?
C34 C63 C59 120(4) . . ?
C31 C64 C20 118(3) . . ?
C68 C65 C47 120(4) . . ?
C72 C66 C71 125(4) . . ?
C16 C67 C51 119(3) . . ?
C69 C68 C65 121(4) . . ?
C68 C69 C70 119(4) . . ?
C73 C70 C69 120(5) . . ?
C66 C71 C38 117(4) . . ?
C39 C72 C66 118(4) . . ?
C47 C73 C70 123(4) . . ?
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
Au2 N3 1.99(2) . ?
Au2 N4 2.04(2) . ?
Au1 N1 2.01(2) . ?
Au1 N2 2.04(2) . ?
Au4 Cl5 2.290(8) . ?
Au4 Cl6 2.274(9) . ?
Au4 Cl8 2.308(8) . ?
Au4 Cl7 2.281(9) . ?
Au3 Cl3 2.279(8) . ?
Au3 Cl4 2.255(11) . ?
Au3 Cl1 2.256(10) . ?
Au3 Cl2 2.271(11) . ?
Cl9 C61 1.74(4) . ?
Cl10 C61 1.75(4) . ?
N1 C3 1.36(4) . ?
N1 C29 1.33(3) . ?
N3 C6 1.35(4) . ?
N3 C43 1.35(4) . ?
N2 C46 1.38(4) . ?
N2 C55 1.29(4) . ?
C1 C4 1.39(4) . ?
C1 C22 1.42(4) . ?
C2 C4 1.40(4) . ?
C2 C8 1.39(4) . ?
C2 C13 1.42(4) . ?
C3 C31 1.40(4) . ?
C3 C45 1.42(4) . ?
C5 C9 1.40(5) . ?
C5 C21 1.35(5) . ?
C6 C49 1.41(4) . ?
C6 C60 1.45(4) . ?
C7 C17 1.36(5) . ?
C7 C55 1.49(4) . ?
N4 C36 1.34(4) . ?
N4 C62 1.32(4) . ?
C8 C45 1.24(4) . ?
C9 C37 1.40(4) . ?
C10 C13 1.37(4) . ?
C10 C22 1.35(4) . ?
C11 C32 1.34(4) . ?
C11 C62 1.44(4) . ?
C12 C16 1.39(5) . ?
C12 C42 1.38(4) . ?
C13 C25 1.41(4) . ?
C14 C15 1.43(4) . ?
C14 C30 1.20(4) . ?
C15 C24 1.41(5) . ?
C15 C41 1.37(5) . ?
C16 C44 1.45(4) . ?
C16 C67 1.39(4) . ?
C17 C35 1.38(5) . ?
C18 C47 1.43(4) . ?
C18 C57 1.20(4) . ?
C19 C33 1.42(5) . ?
C19 C40 1.20(4) . ?
C20 C29 1.43(4) . ?
C20 C64 1.41(5) . ?
C21 C48 1.38(5) . ?
C23 C43 1.42(4) . ?
C23 C53 1.38(4) . ?
C24 C34 1.34(5) . ?
C25 C50 1.22(4) . ?
C26 C28 1.44(4) . ?
C26 C38 1.34(4) . ?
C26 C39 1.44(4) . ?
C27 C32 1.36(4) . ?
C27 C36 1.40(4) . ?
C28 C54 1.18(4) . ?
C29 C54 1.43(4) . ?
C30 C46 1.43(4) . ?
C31 C64 1.38(4) . ?
C33 C37 1.47(4) . ?
C33 C48 1.30(5) . ?
C34 C63 1.31(6) . ?
C35 C46 1.38(4) . ?
C36 C50 1.42(4) . ?
C37 C56 1.42(4) . ?
C38 C71 1.42(5) . ?
C39 C72 1.33(4) . ?
C40 C55 1.42(4) . ?
C41 C59 1.31(5) . ?
C42 C58 1.41(5) . ?
C43 C52 1.45(4) . ?
C44 C60 1.16(4) . ?
C47 C65 1.42(5) . ?
C47 C73 1.33(5) . ?
C49 C53 1.38(4) . ?
C51 C58 1.39(6) . ?
C51 C67 1.41(5) . ?
C52 C56 1.19(4) . ?
C57 C62 1.43(4) . ?
C59 C63 1.48(6) . ?
C65 C68 1.40(6) . ?
C66 C71 1.37(6) . ?
C66 C72 1.33(6) . ?
C68 C69 1.35(6) . ?
C69 C70 1.38(6) . ?
C70 C73 1.37(6) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8192(19)
2 0.1808(19)
