#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:20:47 +0300 (Fri, 05 May 2023) $
#$Revision: 283072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131203.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_7131203
loop_
_publ_author_name
'Fernández-Moyano, Sara'
'Marcos-Ayuso, Guillermo'
'Peñas-Defrutos, Marconi N'
'Bartolomé, Camino'
'Espinet, Pablo'
_publ_section_title
;
 Intimate relationship between C-I reductive elimination, aryl scrambling
 and isomerization processes in Au(III) complexes.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1975
_journal_page_last               1978
_journal_paper_doi               10.1039/d2cc06415d
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'Au I2, C16 H36 N'
_chemical_formula_sum            'C16 H36 Au I2 N'
_chemical_formula_weight         693.22
_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     dual
_audit_creation_date             2022-11-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-24 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                94.940(5)
_cell_angle_beta                 96.324(6)
_cell_angle_gamma                105.988(5)
_cell_formula_units_Z            4
_cell_length_a                   9.4636(6)
_cell_length_b                   15.8178(9)
_cell_length_c                   15.9489(11)
_cell_measurement_reflns_used    2818
_cell_measurement_temperature    294
_cell_measurement_theta_max      22.6400
_cell_measurement_theta_min      3.9420
_cell_volume                     2264.1(3)
_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    'ShelXT (Sheldrick, 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 0.806
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  54.00   1.00   70.00    --  -10.80  57.00 -90.00   90
  2  ω    -84.00  15.00   1.00   70.00    --  -10.80 -57.00 120.00   99
  3  ω     35.00 101.00   1.00   70.00    --   12.36 178.00 120.00   66
;
_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      -0.0607447000
_diffrn_orient_matrix_UB_12      -0.0376718000
_diffrn_orient_matrix_UB_13      -0.0159223000
_diffrn_orient_matrix_UB_21      0.0393925000
_diffrn_orient_matrix_UB_22      -0.0106196000
_diffrn_orient_matrix_UB_23      -0.0327962000
_diffrn_orient_matrix_UB_31      0.0309542000
_diffrn_orient_matrix_UB_32      -0.0260144000
_diffrn_orient_matrix_UB_33      0.0265189000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15897
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.733
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.472
_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    2.034
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.696
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0572
_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)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4538
_reflns_number_total             10382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06415d2.cif
_cod_data_source_block           Complex-5
_cod_depositor_comments
'Adding full bibliography for 7131200--7131203.cif.'
_cod_database_code               7131203
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C34 H36 Au Cl6 F9 I N'
_chemical_oxdiff_usercomment     colourless
_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 98.63
_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.a Secondary CH2 refined with riding coordinates:
 C41B(H41A,H41B), C21A(H21C,H21D), C21B(H21A,H21B), C52B(H52A,H52B), C31B(H31A,
 H31B), C51A(H51C,H51D), C41A(H41C,H41D), C32A(H32C,H32D), C32B(H32A,H32B),
 C22B(H22A,H22B), C22A(H22C,H22D), C33A(H33C,H33D), C23B(H23A,H23B), C42A(H42C,
 H42D), C43B(H43A,H43B), C53A(H53C,H53D), C31A(H31C,H31D), C52A(H52C,H52D),
 C42B(H42A,H42B), C53B(H53A,H53B), C43A(H43C,H43D), C51B(H51A,H51B), C33B(H33A,
 H33B), C23A(H23C,H23D)
2.b Idealised Me refined as rotating group:
 C34A(H34D,H34E,H34F), C34B(H34A,H34B,H34C), C54A(H54D,H54E,H54F), C24B(H24A,
 H24B,H24C), C54B(H54A,H54B,H54C), C44A(H44D,H44E,H44F), C44B(H44A,H44B,H44C),
 C24A(H24D,H24E,H24F)
;
_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 1.233
_oxdiff_exptl_absorpt_empirical_full_min 0.904
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
Au1A Au 0.23772(6) 0.49606(2) 0.24696(3) 0.07321(17) Uani 1 1 d . . . . .
Au1B Au 0.54031(6) -0.00274(2) 0.25438(3) 0.08430(19) Uani 1 1 d . . . . .
I2A I 0.50833(10) 0.50172(4) 0.24649(6) 0.0907(3) Uani 1 1 d . . . . .
I1A I -0.03210(10) 0.48968(5) 0.25050(6) 0.0917(3) Uani 1 1 d . . . . .
I2B I 0.79455(11) -0.00918(5) 0.31741(6) 0.1020(3) Uani 1 1 d . . . . .
I1B I 0.28787(13) 0.00382(5) 0.18877(6) 0.1111(4) Uani 1 1 d . . . . .
N1B N -0.5749(9) -0.2678(4) 0.0195(5) 0.052(2) Uani 1 1 d . . . . .
N1A N 0.1900(9) 0.2673(4) 0.4634(5) 0.052(2) Uani 1 1 d . . . . .
C41B C -0.6563(11) -0.2480(6) -0.0598(7) 0.056(3) Uani 1 1 d . . . . .
H41A H -0.6601 -0.1873 -0.0510 0.067 Uiso 1 1 calc R . . . .
H41B H -0.7576 -0.2862 -0.0682 0.067 Uiso 1 1 calc R . . . .
C21A C 0.0849(11) 0.2470(5) 0.5299(7) 0.059(3) Uani 1 1 d . . . . .
H21C H 0.0184 0.2838 0.5250 0.071 Uiso 1 1 calc R . . . .
H21D H 0.0250 0.1857 0.5171 0.071 Uiso 1 1 calc R . . . .
C21B C -0.6546(12) -0.2457(6) 0.0936(7) 0.062(3) Uani 1 1 d . . . . .
H21A H -0.6595 -0.1853 0.0930 0.074 Uiso 1 1 calc R . . . .
H21B H -0.7557 -0.2842 0.0840 0.074 Uiso 1 1 calc R . . . .
C52B C -0.3785(12) -0.1160(5) 0.0409(7) 0.068(3) Uani 1 1 d . . . . .
H52A H -0.4186 -0.0990 -0.0116 0.082 Uiso 1 1 calc R . . . .
H52B H -0.4253 -0.0954 0.0865 0.082 Uiso 1 1 calc R . . . .
C31B C -0.5794(10) -0.3656(5) 0.0118(6) 0.053(3) Uani 1 1 d . . . . .
H31A H -0.5362 -0.3787 -0.0384 0.064 Uiso 1 1 calc R . . . .
H31B H -0.5174 -0.3749 0.0607 0.064 Uiso 1 1 calc R . . . .
C51A C 0.2838(10) 0.3645(5) 0.4789(6) 0.053(3) Uani 1 1 d . . . . .
H51C H 0.3514 0.3731 0.5313 0.064 Uiso 1 1 calc R . . . .
H51D H 0.3434 0.3760 0.4332 0.064 Uiso 1 1 calc R . . . .
C41A C 0.0967(11) 0.2489(5) 0.3769(6) 0.055(3) Uani 1 1 d . . . . .
H41C H 0.0262 0.1906 0.3725 0.066 Uiso 1 1 calc R . . . .
H41D H 0.0399 0.2914 0.3739 0.066 Uiso 1 1 calc R . . . .
C32A C 0.2237(11) 0.1120(5) 0.4481(7) 0.067(3) Uani 1 1 d . . . . .
H32C H 0.1544 0.0923 0.4878 0.080 Uiso 1 1 calc R . . . .
H32D H 0.1692 0.0985 0.3911 0.080 Uiso 1 1 calc R . . . .
C32B C -0.7321(11) -0.4307(5) 0.0059(6) 0.059(3) Uani 1 1 d . . . . .
H32A H -0.7978 -0.4192 -0.0400 0.071 Uiso 1 1 calc R . . . .
H32B H -0.7723 -0.4229 0.0584 0.071 Uiso 1 1 calc R . . . .
C22B C -0.5835(12) -0.2547(6) 0.1809(7) 0.065(3) Uani 1 1 d . . . . .
H22A H -0.4909 -0.2078 0.1966 0.078 Uiso 1 1 calc R . . . .
H22B H -0.5613 -0.3110 0.1797 0.078 Uiso 1 1 calc R . . . .
C22A C 0.1601(12) 0.2615(6) 0.6207(7) 0.065(3) Uani 1 1 d . . . . .
H22C H 0.2206 0.2215 0.6278 0.078 Uiso 1 1 calc R . . . .
H22D H 0.2247 0.3217 0.6336 0.078 Uiso 1 1 calc R . . . .
C33A C 0.3442(12) 0.0640(6) 0.4551(8) 0.077(3) Uani 1 1 d . . . . .
H33C H 0.4122 0.0834 0.4147 0.093 Uiso 1 1 calc R . . . .
H33D H 0.4002 0.0792 0.5117 0.093 Uiso 1 1 calc R . . . .
C23B C -0.6869(12) -0.2491(5) 0.2466(7) 0.064(3) Uani 1 1 d . . . . .
H23A H -0.7174 -0.1956 0.2435 0.076 Uiso 1 1 calc R . . . .
H23B H -0.7752 -0.2994 0.2340 0.076 Uiso 1 1 calc R . . . .
C34A C 0.2760(15) -0.0364(6) 0.4375(8) 0.100(4) Uani 1 1 d . . . . .
H34D H 0.2119 -0.0509 0.3841 0.150 Uiso 1 1 calc GR . . . .
H34E H 0.2196 -0.0567 0.4821 0.150 Uiso 1 1 calc GR . . . .
H34F H 0.3536 -0.0645 0.4353 0.150 Uiso 1 1 calc GR . . . .
C42A C 0.1792(12) 0.2525(6) 0.3006(7) 0.061(3) Uani 1 1 d . . . . .
H42C H 0.2517 0.3101 0.3045 0.073 Uiso 1 1 calc R . . . .
H42D H 0.2320 0.2079 0.3006 0.073 Uiso 1 1 calc R . . . .
C43B C -0.6756(12) -0.2376(6) -0.2160(7) 0.067(3) Uani 1 1 d . . . . .
H43A H -0.6785 -0.1769 -0.2044 0.080 Uiso 1 1 calc R . . . .
H43B H -0.7769 -0.2757 -0.2230 0.080 Uiso 1 1 calc R . . . .
C34B C -0.8741(12) -0.5950(6) -0.0167(7) 0.077(3) Uani 1 1 d . . . . .
H34A H -0.9446 -0.5811 -0.0572 0.115 Uiso 1 1 calc GR . . . .
H34B H -0.9080 -0.5955 0.0379 0.115 Uiso 1 1 calc GR . . . .
H34C H -0.8639 -0.6523 -0.0349 0.115 Uiso 1 1 calc GR . . . .
C53A C 0.3022(11) 0.5252(5) 0.4962(7) 0.065(3) Uani 1 1 d . . . . .
H53C H 0.3733 0.5330 0.5469 0.078 Uiso 1 1 calc R . . . .
H53D H 0.3571 0.5329 0.4481 0.078 Uiso 1 1 calc R . . . .
C31A C 0.2975(10) 0.2121(5) 0.4683(7) 0.059(3) Uani 1 1 d . . . . .
H31C H 0.3529 0.2242 0.5250 0.070 Uiso 1 1 calc R . . . .
H31D H 0.3678 0.2304 0.4288 0.070 Uiso 1 1 calc R . . . .
C52A C 0.1993(11) 0.4318(5) 0.4849(7) 0.063(3) Uani 1 1 d . . . . .
H52C H 0.1438 0.4235 0.5327 0.075 Uiso 1 1 calc R . . . .
H52D H 0.1289 0.4230 0.4336 0.075 Uiso 1 1 calc R . . . .
C54A C 0.2244(13) 0.5960(6) 0.5034(8) 0.084(4) Uani 1 1 d . . . . .
H54D H 0.1642 0.5943 0.4504 0.126 Uiso 1 1 calc GR . . . .
H54E H 0.2968 0.6530 0.5169 0.126 Uiso 1 1 calc GR . . . .
H54F H 0.1626 0.5860 0.5476 0.126 Uiso 1 1 calc GR . . . .
C42B C -0.5878(13) -0.2603(6) -0.1411(7) 0.069(3) Uani 1 1 d . . . . .
H42A H -0.4863 -0.2225 -0.1337 0.083 Uiso 1 1 calc R . . . .
H42B H -0.5861 -0.3213 -0.1517 0.083 Uiso 1 1 calc R . . . .
C53B C -0.2140(13) -0.0724(6) 0.0582(8) 0.085(4) Uani 1 1 d . . . . .
H53A H -0.1680 -0.0925 0.0119 0.102 Uiso 1 1 calc R . . . .
H53B H -0.1740 -0.0910 0.1098 0.102 Uiso 1 1 calc R . . . .
C43A C 0.0755(12) 0.2368(6) 0.2193(7) 0.069(3) Uani 1 1 d . . . . .
H43C H 0.0244 0.2822 0.2191 0.083 Uiso 1 1 calc R . . . .
H43D H 0.0014 0.1800 0.2165 0.083 Uiso 1 1 calc R . . . .
C51B C -0.4142(11) -0.2151(5) 0.0337(7) 0.058(3) Uani 1 1 d . . . . .
H51A H -0.3677 -0.2343 -0.0127 0.070 Uiso 1 1 calc R . . . .
H51B H -0.3681 -0.2304 0.0854 0.070 Uiso 1 1 calc R . . . .
C33B C -0.7249(11) -0.5257(5) -0.0102(7) 0.060(3) Uani 1 1 d . . . . .
H33A H -0.6836 -0.5326 -0.0625 0.071 Uiso 1 1 calc R . . . .
H33B H -0.6578 -0.5362 0.0356 0.071 Uiso 1 1 calc R . . . .
C24B C -0.6128(14) -0.2485(7) 0.3345(8) 0.086(4) Uani 1 1 d . . . . .
H24A H -0.5869 -0.3027 0.3385 0.129 Uiso 1 1 calc GR . . . .
H24B H -0.6793 -0.2430 0.3746 0.129 Uiso 1 1 calc GR . . . .
H24C H -0.5246 -0.1992 0.3468 0.129 Uiso 1 1 calc GR . . . .
C54B C -0.1737(15) 0.0277(6) 0.0679(8) 0.113(5) Uani 1 1 d . . . . .
H54A H -0.1929 0.0472 0.0135 0.170 Uiso 1 1 calc GR . . . .
H54B H -0.0703 0.0520 0.0898 0.170 Uiso 1 1 calc GR . . . .
H54C H -0.2323 0.0475 0.1064 0.170 Uiso 1 1 calc GR . . . .
C44A C 0.1533(13) 0.2376(6) 0.1413(7) 0.077(4) Uani 1 1 d . . . . .
H44D H 0.0814 0.2259 0.0912 0.116 Uiso 1 1 calc GR . . . .
H44E H 0.2041 0.1927 0.1410 0.116 Uiso 1 1 calc GR . . . .
H44F H 0.2237 0.2946 0.1422 0.116 Uiso 1 1 calc GR . . . .
C44B C -0.6121(15) -0.2477(7) -0.2980(8) 0.093(4) Uani 1 1 d . . . . .
H44A H -0.6641 -0.2249 -0.3417 0.140 Uiso 1 1 calc GR . . . .
H44B H -0.6232 -0.3092 -0.3147 0.140 Uiso 1 1 calc GR . . . .
H44C H -0.5087 -0.2152 -0.2898 0.140 Uiso 1 1 calc GR . . . .
C23A C 0.0467(14) 0.2457(7) 0.6808(8) 0.083(4) Uani 1 1 d . . . . .
H23C H -0.0109 0.2875 0.6748 0.100 Uiso 1 1 calc R . . . .
H23D H -0.0207 0.1865 0.6656 0.100 Uiso 1 1 calc R . . . .
C24A C 0.1149(14) 0.2553(7) 0.7718(8) 0.096(4) Uani 1 1 d . . . . .
H24D H 0.1640 0.2103 0.7794 0.143 Uiso 1 1 calc GR . . . .
H24E H 0.0388 0.2491 0.8078 0.143 Uiso 1 1 calc GR . . . .
H24F H 0.1858 0.3127 0.7864 0.143 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -19 -1 0.0315
-10 19 1 0.0315
-3 0 22 0.0992
3 0 -22 0.1358
0 21 0 0.0177
0 -21 0 0.0257
13 -4 -1 0.0228
-13 5 0 0.0414
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
I1A Au1A I2A 178.84(3) . . ?
I1B Au1B I2B 178.96(4) . . ?
C41B N1B C21B 106.7(7) . . ?
C41B N1B C31B 110.3(7) . . ?
C31B N1B C21B 110.3(6) . . ?
C51B N1B C41B 111.6(7) . . ?
C51B N1B C21B 111.2(7) . . ?
C51B N1B C31B 106.8(7) . . ?
C21A N1A C51A 110.7(7) . . ?
C41A N1A C21A 107.9(8) . . ?
C41A N1A C51A 109.6(6) . . ?
C31A N1A C21A 111.0(7) . . ?
C31A N1A C51A 106.7(7) . . ?
C31A N1A C41A 111.0(7) . . ?
N1B C41B H41A 108.5 . . ?
N1B C41B H41B 108.5 . . ?
N1B C41B C42B 115.0(8) . . ?
H41A C41B H41B 107.5 . . ?
C42B C41B H41A 108.5 . . ?
C42B C41B H41B 108.5 . . ?
N1A C21A H21C 108.5 . . ?
N1A C21A H21D 108.5 . . ?
H21C C21A H21D 107.5 . . ?
C22A C21A N1A 115.0(8) . . ?
C22A C21A H21C 108.5 . . ?
C22A C21A H21D 108.5 . . ?
N1B C21B H21A 108.5 . . ?
N1B C21B H21B 108.5 . . ?
H21A C21B H21B 107.5 . . ?
C22B C21B N1B 115.3(8) . . ?
C22B C21B H21A 108.5 . . ?
C22B C21B H21B 108.5 . . ?
H52A C52B H52B 108.0 . . ?
C53B C52B H52A 109.3 . . ?
C53B C52B H52B 109.3 . . ?
C53B C52B C51B 111.5(9) . . ?
C51B C52B H52A 109.3 . . ?
C51B C52B H52B 109.3 . . ?
N1B C31B H31A 108.4 . . ?
N1B C31B H31B 108.4 . . ?
H31A C31B H31B 107.5 . . ?
C32B C31B N1B 115.5(7) . . ?
C32B C31B H31A 108.4 . . ?
C32B C31B H31B 108.4 . . ?
N1A C51A H51C 108.3 . . ?
N1A C51A H51D 108.3 . . ?
H51C C51A H51D 107.4 . . ?
C52A C51A N1A 115.9(7) . . ?
C52A C51A H51C 108.3 . . ?
C52A C51A H51D 108.3 . . ?
N1A C41A H41C 108.1 . . ?
N1A C41A H41D 108.1 . . ?
H41C C41A H41D 107.3 . . ?
C42A C41A N1A 116.6(9) . . ?
C42A C41A H41C 108.1 . . ?
C42A C41A H41D 108.1 . . ?
H32C C32A H32D 108.3 . . ?
C33A C32A H32C 109.9 . . ?
C33A C32A H32D 109.9 . . ?
C33A C32A C31A 109.0(8) . . ?
C31A C32A H32C 109.9 . . ?
C31A C32A H32D 109.9 . . ?
C31B C32B H32A 109.5 . . ?
C31B C32B H32B 109.5 . . ?
C31B C32B C33B 110.8(7) . . ?
H32A C32B H32B 108.1 . . ?
C33B C32B H32A 109.5 . . ?
C33B C32B H32B 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B C23B 110.5(9) . . ?
H22A C22B H22B 108.1 . . ?
C23B C22B H22A 109.5 . . ?
C23B C22B H22B 109.5 . . ?
C21A C22A H22C 109.6 . . ?
C21A C22A H22D 109.6 . . ?
H22C C22A H22D 108.1 . . ?
C23A C22A C21A 110.5(10) . . ?
C23A C22A H22C 109.6 . . ?
C23A C22A H22D 109.6 . . ?
C32A C33A H33C 109.4 . . ?
C32A C33A H33D 109.4 . . ?
H33C C33A H33D 108.0 . . ?
C34A C33A C32A 111.1(9) . . ?
C34A C33A H33C 109.4 . . ?
C34A C33A H33D 109.4 . . ?
C22B C23B H23A 109.4 . . ?
C22B C23B H23B 109.4 . . ?
H23A C23B H23B 108.0 . . ?
C24B C23B C22B 111.3(10) . . ?
C24B C23B H23A 109.4 . . ?
C24B C23B H23B 109.4 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C41A C42A H42C 109.3 . . ?
C41A C42A H42D 109.3 . . ?
H42C C42A H42D 108.0 . . ?
C43A C42A C41A 111.4(9) . . ?
C43A C42A H42C 109.3 . . ?
C43A C42A H42D 109.3 . . ?
H43A C43B H43B 107.8 . . ?
C42B C43B H43A 109.0 . . ?
C42B C43B H43B 109.0 . . ?
C42B C43B C44B 113.1(9) . . ?
C44B C43B H43A 109.0 . . ?
C44B C43B H43B 109.0 . . ?
H34A C34B H34B 109.5 . . ?
H34A C34B H34C 109.5 . . ?
H34B C34B H34C 109.5 . . ?
C33B C34B H34A 109.5 . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B H34C 109.5 . . ?
H53C C53A H53D 107.6 . . ?
C52A C53A H53C 108.7 . . ?
C52A C53A H53D 108.7 . . ?
C54A C53A H53C 108.7 . . ?
C54A C53A H53D 108.7 . . ?
C54A C53A C52A 114.1(9) . . ?
N1A C31A C32A 114.2(8) . . ?
N1A C31A H31C 108.7 . . ?
N1A C31A H31D 108.7 . . ?
C32A C31A H31C 108.7 . . ?
C32A C31A H31D 108.7 . . ?
H31C C31A H31D 107.6 . . ?
C51A C52A C53A 111.4(8) . . ?
C51A C52A H52C 109.3 . . ?
C51A C52A H52D 109.3 . . ?
C53A C52A H52C 109.3 . . ?
C53A C52A H52D 109.3 . . ?
H52C C52A H52D 108.0 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C41B C42B H42A 109.5 . . ?
C41B C42B H42B 109.5 . . ?
C43B C42B C41B 110.8(8) . . ?
C43B C42B H42A 109.5 . . ?
C43B C42B H42B 109.5 . . ?
H42A C42B H42B 108.1 . . ?
C52B C53B H53A 109.0 . . ?
C52B C53B H53B 109.0 . . ?
C52B C53B C54B 113.1(10) . . ?
H53A C53B H53B 107.8 . . ?
C54B C53B H53A 109.0 . . ?
C54B C53B H53B 109.0 . . ?
C42A C43A H43C 109.0 . . ?
C42A C43A H43D 109.0 . . ?
C42A C43A C44A 113.1(10) . . ?
H43C C43A H43D 107.8 . . ?
C44A C43A H43C 109.0 . . ?
C44A C43A H43D 109.0 . . ?
N1B C51B C52B 117.6(8) . . ?
N1B C51B H51A 107.9 . . ?
N1B C51B H51B 107.9 . . ?
C52B C51B H51A 107.9 . . ?
C52B C51B H51B 107.9 . . ?
H51A C51B H51B 107.2 . . ?
C32B C33B H33A 108.8 . . ?
C32B C33B H33B 108.8 . . ?
C34B C33B C32B 113.9(8) . . ?
C34B C33B H33A 108.8 . . ?
C34B C33B H33B 108.8 . . ?
H33A C33B H33B 107.7 . . ?
C23B C24B H24A 109.5 . . ?
C23B C24B H24B 109.5 . . ?
C23B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C53B C54B H54A 109.5 . . ?
C53B C54B H54B 109.5 . . ?
C53B C54B H54C 109.5 . . ?
H54A C54B H54B 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44B 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C22A C23A H23C 109.0 . . ?
C22A C23A H23D 109.0 . . ?
H23C C23A H23D 107.8 . . ?
C24A C23A C22A 112.8(11) . . ?
C24A C23A H23C 109.0 . . ?
C24A C23A H23D 109.0 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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
Au1A I2A 2.5386(10) . ?
Au1A I1A 2.5347(11) . ?
Au1B I2B 2.5357(12) . ?
Au1B I1B 2.5333(13) . ?
N1B C41B 1.510(12) . ?
N1B C21B 1.535(11) . ?
N1B C31B 1.530(9) . ?
N1B C51B 1.500(11) . ?
N1A C21A 1.526(11) . ?
N1A C51A 1.531(10) . ?
N1A C41A 1.514(12) . ?
N1A C31A 1.513(10) . ?
C41B H41A 0.9700 . ?
C41B H41B 0.9700 . ?
C41B C42B 1.532(13) . ?
C21A H21C 0.9700 . ?
C21A H21D 0.9700 . ?
C21A C22A 1.510(14) . ?
C21B H21A 0.9700 . ?
C21B H21B 0.9700 . ?
C21B C22B 1.515(14) . ?
C52B H52A 0.9700 . ?
C52B H52B 0.9700 . ?
C52B C53B 1.502(14) . ?
C52B C51B 1.502(11) . ?
C31B H31A 0.9700 . ?
C31B H31B 0.9700 . ?
C31B C32B 1.514(12) . ?
C51A H51C 0.9700 . ?
C51A H51D 0.9700 . ?
C51A C52A 1.500(11) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C41A C42A 1.514(13) . ?
C32A H32C 0.9700 . ?
C32A H32D 0.9700 . ?
C32A C33A 1.534(12) . ?
C32A C31A 1.534(11) . ?
C32B H32A 0.9700 . ?
C32B H32B 0.9700 . ?
C32B C33B 1.523(10) . ?
C22B H22A 0.9700 . ?
C22B H22B 0.9700 . ?
C22B C23B 1.524(13) . ?
C22A H22C 0.9700 . ?
C22A H22D 0.9700 . ?
C22A C23A 1.501(14) . ?
C33A H33C 0.9700 . ?
C33A H33D 0.9700 . ?
C33A C34A 1.528(12) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C23B C24B 1.494(14) . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A C43A 1.495(14) . ?
C43B H43A 0.9700 . ?
C43B H43B 0.9700 . ?
C43B C42B 1.505(14) . ?
C43B C44B 1.513(14) . ?
C34B H34A 0.9600 . ?
C34B H34B 0.9600 . ?
C34B H34C 0.9600 . ?
C34B C33B 1.518(12) . ?
C53A H53C 0.9700 . ?
C53A H53D 0.9700 . ?
C53A C52A 1.512(11) . ?
C53A C54A 1.503(12) . ?
C31A H31C 0.9700 . ?
C31A H31D 0.9700 . ?
C52A H52C 0.9700 . ?
C52A H52D 0.9700 . ?
C54A H54D 0.9600 . ?
C54A H54E 0.9600 . ?
C54A H54F 0.9600 . ?
C42B H42A 0.9700 . ?
C42B H42B 0.9700 . ?
C53B H53A 0.9700 . ?
C53B H53B 0.9700 . ?
C53B C54B 1.514(12) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C43A C44A 1.513(13) . ?
C51B H51A 0.9700 . ?
C51B H51B 0.9700 . ?
C33B H33A 0.9700 . ?
C33B H33B 0.9700 . ?
C24B H24A 0.9600 . ?
C24B H24B 0.9600 . ?
C24B H24C 0.9600 . ?
C54B H54A 0.9600 . ?
C54B H54B 0.9600 . ?
C54B H54C 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C44B H44A 0.9600 . ?
C44B H44B 0.9600 . ?
C44B H44C 0.9600 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.499(15) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 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
10.0000 -19.0000 -1.0000 0.1242 0.6285 0.7773
-10.0000 19.0000 1.0000 -0.1242 -0.6285 -0.7773
-3.0000 -0.0000 22.0000 -0.1681 -0.8397 0.4906
3.0000 0.0000 -22.0000 0.1681 0.8397 -0.4906
0.0000 21.0000 0.0000 -0.7911 -0.2230 -0.5463
-0.0000 -21.0000 -0.0000 0.7911 0.2230 0.5463
13.0000 -4.0000 -1.0000 -0.6231 0.5874 0.4799
-13.0000 5.0000 0.0000 0.6013 -0.5652 -0.5325
