#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:25:44 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127543.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_7127543
loop_
_publ_author_name
'Fernández-Moyano, Sara'
'Peñas-Defrutos, Marconi N'
'Bartolomé, Camino'
'Espinet, Pablo'
_publ_section_title
;
 Striking ligand-disproportionative Cl/aryl scrambling in a simple Au(III)
 system. Solvent role, driving forces and mechanisms.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              125
_journal_page_last               128
_journal_paper_doi               10.1039/d0cc06450e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Au C12 Cl6 F6, C16 H36 N'
_chemical_formula_sum            'C28 H36 Au Cl6 F6 N'
_chemical_formula_weight         910.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-27 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                100.005(5)
_cell_angle_beta                 97.584(5)
_cell_angle_gamma                99.628(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7193(6)
_cell_length_b                   12.2962(7)
_cell_length_c                   15.3889(9)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.9720
_cell_measurement_theta_min      3.6700
_cell_volume                     1760.92(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  63.00   1.00    7.50    --  -10.64  57.00-180.00   98
  2  ω    -77.00  17.00   1.00    7.50    --  -10.64 -57.00  30.00   94
  3  ω     34.00  99.00   1.00    7.50    --   12.20-178.00  30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0432544000
_diffrn_orient_matrix_UB_12      0.0545376000
_diffrn_orient_matrix_UB_13      0.0126862000
_diffrn_orient_matrix_UB_21      0.0342342000
_diffrn_orient_matrix_UB_22      -0.0154645000
_diffrn_orient_matrix_UB_23      0.0383285000
_diffrn_orient_matrix_UB_31      0.0509037000
_diffrn_orient_matrix_UB_32      -0.0187862000
_diffrn_orient_matrix_UB_33      -0.0249498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12295
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.600
_diffrn_reflns_theta_min         3.428
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.104
_refine_diff_density_max         2.121
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         8033
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0819P)²+3.6201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5286
_reflns_number_total             8033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06450e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7127540--7127544.cif.'
_cod_database_code               7127543
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C28 H36 Au Cl6 F6 N'
_chemical_oxdiff_usercomment     colorless
_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 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32
 1.45 with sigma of 0.02
 C35-C36
 1.4 with sigma of 0.02
 C36-C35 = C36-H36A = C36-H36B = C36-H36C
 1.5 with sigma of 0.02
3. Restrained angles
 C33-C34-C35
 fixed at 109 with sigma of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C22(H22A,H22B), C23(H23A,H23B), C21(H21A,H21B), C35(H35A,
 H35B), C31(H31A,H31B), C33(H33A,H33B), C26(H26A,H26B), C30(H30A,H30B),
 C25(H25A,H25B), C29(H29A,H29B), C27(H27A,H27B)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C36(H36A,H36B,H36C), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C)
;
_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 1.295
_oxdiff_exptl_absorpt_empirical_full_min 0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.85305(4) 0.68335(3) 0.78113(2) 0.05573(16) Uani 1 1 d . . . . .
Cl13 Cl 1.0246(3) 0.6806(3) 0.44423(17) 0.0777(8) Uani 1 1 d . . . . .
Cl15 Cl 0.7685(4) 1.0124(3) 0.5742(2) 0.0870(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8166(4) 0.5919(3) 0.89873(17) 0.0958(10) Uani 1 1 d . . . . .
Cl1 Cl 1.0335(4) 0.8216(3) 0.87026(18) 0.0922(10) Uani 1 1 d . . . . .
Cl5 Cl 0.3018(3) 0.5591(4) 0.5770(3) 0.1048(11) Uani 1 1 d . . . . .
Cl3 Cl 0.6051(4) 0.2376(3) 0.5980(3) 0.1071(12) Uani 1 1 d . . . . .
F2 F 0.8227(6) 0.4234(5) 0.7050(4) 0.0659(14) Uani 1 1 d . . . . .
F12 F 0.9861(6) 0.6083(5) 0.6113(4) 0.0673(14) Uani 1 1 d . . . . .
F14 F 0.9012(6) 0.8829(5) 0.4447(4) 0.0748(16) Uani 1 1 d . . . . .
F16 F 0.7698(7) 0.9027(5) 0.7277(4) 0.0739(16) Uani 1 1 d . . . . .
F6 F 0.5541(7) 0.7033(5) 0.6898(5) 0.0819(17) Uani 1 1 d . . . . .
F4 F 0.3644(7) 0.3344(7) 0.5442(6) 0.113(3) Uani 1 1 d . . . . .
C1 C 0.6926(9) 0.5664(7) 0.7008(5) 0.0454(19) Uani 1 1 d . . . . .
C11 C 0.8782(9) 0.7539(8) 0.6733(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.7022(9) 0.4567(8) 0.6771(6) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.8287(9) 0.8496(8) 0.6630(6) 0.051(2) Uani 1 1 d . . . . .
C14 C 0.8960(9) 0.8412(8) 0.5198(6) 0.054(2) Uani 1 1 d . . . . .
C13 C 0.9487(9) 0.7463(8) 0.5281(5) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.9374(9) 0.7042(8) 0.6060(5) 0.050(2) Uani 1 1 d . . . . .
N1 N 1.1636(9) 0.1983(8) 0.8449(5) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.8343(9) 0.8965(8) 0.5880(6) 0.054(2) Uani 1 1 d . . . . .
C3 C 0.5926(12) 0.3780(9) 0.6262(7) 0.067(3) Uani 1 1 d . . . . .
C6 C 0.5689(11) 0.5968(8) 0.6687(6) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.4705(11) 0.4101(10) 0.5972(7) 0.072(3) Uani 1 1 d . . . . .
C5 C 0.4564(10) 0.5202(10) 0.6153(7) 0.066(3) Uani 1 1 d . . . . .
C34 C 1.2465(16) 0.0470(14) 0.7486(10) 0.105(4) Uiso 1 1 d . . . . .
H34A H 1.2663 0.0180 0.8027 0.126 Uiso 1 1 calc R . . . .
H34B H 1.1463 0.0197 0.7265 0.126 Uiso 1 1 calc R . . . .
C22 C 1.317(2) 0.1468(17) 0.9735(12) 0.138(6) Uiso 1 1 d . . . . .
H22A H 1.3725 0.2228 0.9871 0.165 Uiso 1 1 calc R . . . .
H22B H 1.3622 0.1030 0.9311 0.165 Uiso 1 1 calc R . . . .
C23 C 1.338(2) 0.104(2) 1.0548(15) 0.169(8) Uiso 1 1 d . . . . .
H23A H 1.2857 0.1450 1.0944 0.203 Uiso 1 1 calc R . . . .
H23B H 1.2841 0.0272 1.0388 0.203 Uiso 1 1 calc R . . . .
C24 C 1.454(2) 0.0974(19) 1.1074(14) 0.165(8) Uiso 1 1 d . . . . .
H24A H 1.4990 0.0418 1.0772 0.247 Uiso 1 1 calc GR . . . .
H24B H 1.4294 0.0764 1.1615 0.247 Uiso 1 1 calc GR . . . .
H24C H 1.5169 0.1692 1.1216 0.247 Uiso 1 1 calc GR . . . .
C21 C 1.191(2) 0.1525(19) 0.9285(14) 0.160(7) Uiso 1 1 d . . . . .
H21A H 1.1457 0.1944 0.9719 0.192 Uiso 1 1 calc R . . . .
H21B H 1.1371 0.0761 0.9143 0.192 Uiso 1 1 calc R . . . .
C35 C 1.311(3) -0.009(2) 0.6901(17) 0.193(10) Uiso 1 1 d D . . . .
H35A H 1.4037 0.0389 0.7070 0.232 Uiso 1 1 calc R . . . .
H35B H 1.2697 0.0148 0.6372 0.232 Uiso 1 1 calc R . . . .
C36 C 1.351(2) -0.106(2) 0.6467(15) 0.175(8) Uiso 1 1 d D . . . .
H36A H 1.4525 -0.0939 0.6525 0.263 Uiso 1 1 calc DGR . . . .
H36B H 1.3103 -0.1229 0.5845 0.263 Uiso 1 1 calc DGR . . . .
H36C H 1.3186 -0.1687 0.6735 0.263 Uiso 1 1 calc DGR . . . .
C31 C 1.234(4) 0.516(3) 0.817(2) 0.255(15) Uiso 1 1 d D . . . .
H31A H 1.2553 0.5295 0.7592 0.307 Uiso 1 1 calc R . . . .
H31B H 1.1538 0.5497 0.8288 0.307 Uiso 1 1 calc R . . . .
C33 C 1.259(2) 0.1587(19) 0.7773(14) 0.161(7) Uiso 1 1 d . . . . .
H33A H 1.2402 0.1919 0.7253 0.193 Uiso 1 1 calc R . . . .
H33B H 1.3569 0.1893 0.8046 0.193 Uiso 1 1 calc R . . . .
C26 C 0.920(2) 0.224(2) 0.8516(15) 0.160(7) Uiso 1 1 d . . . . .
H26A H 0.9410 0.2114 0.9121 0.191 Uiso 1 1 calc R . . . .
H26B H 0.9424 0.3046 0.8556 0.191 Uiso 1 1 calc R . . . .
C30 C 1.194(3) 0.393(3) 0.8102(18) 0.205(11) Uiso 1 1 d . . . . .
H30A H 1.0918 0.3776 0.7921 0.246 Uiso 1 1 calc R . . . .
H30B H 1.2303 0.3614 0.7576 0.246 Uiso 1 1 calc R . . . .
C25 C 1.025(3) 0.177(2) 0.8022(16) 0.183(9) Uiso 1 1 d . . . . .
H25A H 0.9933 0.0957 0.7857 0.220 Uiso 1 1 calc R . . . .
H25B H 1.0235 0.2051 0.7471 0.220 Uiso 1 1 calc R . . . .
C29 C 1.212(3) 0.324(2) 0.8622(17) 0.182(9) Uiso 1 1 d . . . . .
H29A H 1.1742 0.3518 0.9151 0.219 Uiso 1 1 calc R . . . .
H29B H 1.3137 0.3360 0.8808 0.219 Uiso 1 1 calc R . . . .
C28 C 0.695(3) 0.263(2) 0.8776(19) 0.220(11) Uiso 1 1 d . . . . .
H28A H 0.7568 0.3091 0.9292 0.330 Uiso 1 1 calc GR . . . .
H28B H 0.6198 0.2157 0.8966 0.330 Uiso 1 1 calc GR . . . .
H28C H 0.6554 0.3092 0.8411 0.330 Uiso 1 1 calc GR . . . .
C27 C 0.775(3) 0.191(2) 0.8258(19) 0.209(11) Uiso 1 1 d . . . . .
H27A H 0.7459 0.1142 0.8323 0.251 Uiso 1 1 calc R . . . .
H27B H 0.7507 0.1938 0.7630 0.251 Uiso 1 1 calc R . . . .
C32 C 1.351(5) 0.569(4) 0.883(3) 0.41(3) Uiso 1 1 d D . . . .
H32A H 1.3286 0.5610 0.9404 0.620 Uiso 1 1 calc GR . . . .
H32B H 1.3727 0.6475 0.8805 0.620 Uiso 1 1 calc GR . . . .
H32C H 1.4307 0.5353 0.8719 0.620 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Au Au -2.0133 8.8022 '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
13 -8 3 0.1200
1 16 -1 0.0286
-13 8 -3 0.1380
0 -2 21 0.1650
0 -17 -1 0.0648
-4 -15 4 0.0803
0 2 -21 0.1650
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
Cl1 Au1 Cl2 92.56(11) . . ?
C1 Au1 Cl2 89.0(2) . . ?
C1 Au1 Cl1 178.0(3) . . ?
C11 Au1 Cl2 176.4(2) . . ?
C11 Au1 Cl1 90.9(2) . . ?
C11 Au1 C1 87.5(3) . . ?
C2 C1 Au1 122.2(7) . . ?
C2 C1 C6 117.4(8) . . ?
C6 C1 Au1 120.4(7) . . ?
C16 C11 Au1 121.5(6) . . ?
C12 C11 Au1 120.9(7) . . ?
C12 C11 C16 117.5(8) . . ?
F2 C2 C1 119.6(8) . . ?
F2 C2 C3 118.4(9) . . ?
C1 C2 C3 122.0(9) . . ?
F16 C16 C11 120.1(7) . . ?
F16 C16 C15 116.2(8) . . ?
C11 C16 C15 123.7(8) . . ?
F14 C14 C13 120.0(8) . . ?
F14 C14 C15 118.6(9) . . ?
C13 C14 C15 121.4(8) . . ?
C14 C13 Cl13 120.6(7) . . ?
C14 C13 C12 118.1(8) . . ?
C12 C13 Cl13 121.3(8) . . ?
F12 C12 C13 116.9(8) . . ?
C11 C12 F12 120.3(7) . . ?
C11 C12 C13 122.7(9) . . ?
C21 N1 C33 110.6(13) . . ?
C25 N1 C21 116.5(14) . . ?
C25 N1 C33 109.5(14) . . ?
C25 N1 C29 106.1(16) . . ?
C29 N1 C21 111.6(14) . . ?
C29 N1 C33 101.4(13) . . ?
C16 C15 Cl15 123.6(7) . . ?
C16 C15 C14 116.6(8) . . ?
C14 C15 Cl15 119.8(7) . . ?
C2 C3 Cl3 121.6(9) . . ?
C4 C3 Cl3 119.2(9) . . ?
C4 C3 C2 119.2(10) . . ?
F6 C6 C1 119.8(9) . . ?
F6 C6 C5 117.7(9) . . ?
C1 C6 C5 122.5(9) . . ?
F4 C4 C3 119.7(11) . . ?
F4 C4 C5 118.5(11) . . ?
C3 C4 C5 121.6(10) . . ?
C6 C5 Cl5 121.9(9) . . ?
C4 C5 Cl5 120.8(9) . . ?
C4 C5 C6 117.2(10) . . ?
H34A C34 H34B 105.7 . . ?
C35 C34 H34A 104.7 . . ?
C35 C34 H34B 104.7 . . ?
C35 C34 C33 130.2(18) . . ?
C33 C34 H34A 104.7 . . ?
C33 C34 H34B 104.7 . . ?
H22A C22 H22B 106.3 . . ?
C23 C22 H22A 106.0 . . ?
C23 C22 H22B 106.0 . . ?
C21 C22 H22A 106.0 . . ?
C21 C22 H22B 106.0 . . ?
C21 C22 C23 125.2(19) . . ?
C22 C23 H23A 104.4 . . ?
C22 C23 H23B 104.4 . . ?
H23A C23 H23B 105.6 . . ?
C24 C23 C22 132(2) . . ?
C24 C23 H23A 104.4 . . ?
C24 C23 H23B 104.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C21 H21A 105.4 . . ?
N1 C21 H21B 105.4 . . ?
C22 C21 N1 127.5(18) . . ?
C22 C21 H21A 105.4 . . ?
C22 C21 H21B 105.4 . . ?
H21A C21 H21B 106.0 . . ?
C34 C35 H35A 97.9 . . ?
C34 C35 H35B 97.9 . . ?
C34 C35 C36 154(2) . . ?
H35A C35 H35B 103.7 . . ?
C36 C35 H35A 97.9 . . ?
C36 C35 H35B 97.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C32 C31 C30 115(4) . . ?
N1 C33 H33A 107.9 . . ?
N1 C33 H33B 107.9 . . ?
C34 C33 N1 117.6(17) . . ?
C34 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
H26A C26 H26B 106.4 . . ?
C25 C26 H26A 106.3 . . ?
C25 C26 H26B 106.3 . . ?
C27 C26 H26A 106.3 . . ?
C27 C26 H26B 106.3 . . ?
C27 C26 C25 124(2) . . ?
C31 C30 H30A 103.2 . . ?
C31 C30 H30B 103.2 . . ?
H30A C30 H30B 105.2 . . ?
C29 C30 C31 136(3) . . ?
C29 C30 H30A 103.2 . . ?
C29 C30 H30B 103.2 . . ?
N1 C25 C26 117.7(19) . . ?
N1 C25 H25A 107.9 . . ?
N1 C25 H25B 107.9 . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
H25A C25 H25B 107.2 . . ?
N1 C29 H29A 104.9 . . ?
N1 C29 H29B 104.9 . . ?
C30 C29 N1 129(3) . . ?
C30 C29 H29A 104.9 . . ?
C30 C29 H29B 104.9 . . ?
H29A C29 H29B 105.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C26 C27 C28 114(2) . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 Cl2 2.326(3) . ?
Au1 Cl1 2.325(3) . ?
Au1 C1 2.037(8) . ?
Au1 C11 2.026(8) . ?
Cl13 C13 1.718(9) . ?
Cl15 C15 1.691(10) . ?
Cl5 C5 1.713(11) . ?
Cl3 C3 1.734(11) . ?
F2 C2 1.346(10) . ?
F12 C12 1.354(10) . ?
F14 C14 1.346(10) . ?
F16 C16 1.339(10) . ?
F6 C6 1.330(11) . ?
F4 C4 1.337(12) . ?
C1 C2 1.358(12) . ?
C1 C6 1.373(13) . ?
C11 C16 1.369(13) . ?
C11 C12 1.353(12) . ?
C2 C3 1.363(13) . ?
C16 C15 1.381(12) . ?
C14 C13 1.370(13) . ?
C14 C15 1.407(13) . ?
C13 C12 1.395(12) . ?
N1 C21 1.50(2) . ?
N1 C33 1.55(2) . ?
N1 C25 1.38(2) . ?
N1 C29 1.50(3) . ?
C3 C4 1.357(16) . ?
C6 C5 1.381(14) . ?
C4 C5 1.368(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.32(2) . ?
C34 C33 1.35(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.44(2) . ?
C22 C21 1.34(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.32(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.410(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C30 1.48(4) . ?
C31 C32 1.398(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.48(3) . ?
C26 C27 1.39(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.28(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.47(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
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
13.0000 -8.0000 3.0000 0.1641 0.6837 0.7372
1.0000 16.0000 -1.0000 0.9032 -0.2515 -0.2247
-13.0000 8.0000 -3.0000 -0.1641 -0.6837 -0.7372
-0.0000 -2.0000 21.0000 0.1573 0.8358 -0.4864
0.0000 -17.0000 -1.0000 -0.9398 0.2246 0.3443
-4.0000 -15.0000 4.0000 -0.9403 0.2483 -0.0216
0.0000 2.0000 -21.0000 -0.1573 -0.8358 0.4864
