#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:53:28 +0300 (Fri, 05 May 2023) $
#$Revision: 283148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568852.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_1568852
loop_
_publ_author_name
'Mikherdov, Alexander S.'
'Jin, Mingoo'
'Ito, Hajime'
_publ_section_title
;
 Exploring Au(i) involving halogen bonding with N-heterocyclic carbene
 Au(i) aryl complexes in crystalline media
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4485
_journal_page_last               4494
_journal_paper_doi               10.1039/D3SC00373F
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H37 Au N2, C6 F5 I'
_chemical_formula_sum            'C36 H37 Au F5 I N2'
_chemical_formula_weight         916.571
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-11
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0965(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.46330(5)
_cell_length_b                   13.75475(6)
_cell_length_c                   23.61408(10)
_cell_measurement_reflns_used    47088
_cell_measurement_temperature    293
_cell_measurement_theta_max      76.2670
_cell_measurement_theta_min      3.6950
_cell_volume                     3702.29(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9812
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   0.50    0.10    --   49.03  77.00   0.00   52
  2  ω     86.00 111.00   0.50    0.10    --   49.03  77.00  30.00   50
  3  ω     45.00 117.00   0.50    0.10    --   49.03  77.00  90.00  144
  4  ω     50.00  76.00   0.50    0.10    --   49.03  57.00  90.00   52
  5  ω     29.00  77.00   0.50    0.10    --   49.03  77.00  30.00   96
  6  ω     28.00  63.00   0.50    0.10    --   49.03  77.00   0.00   70
  7  ω     56.00 112.00   0.50    0.10    --   49.03  30.00 -53.00  112
  8  ω     83.00 108.00   0.50    0.53    --  102.75  77.00  60.00   50
  9  ω     82.00 108.00   0.50    0.53    --  102.75  77.00  30.00   52
 10  ω     82.00 108.00   0.50    0.53    --  102.75  77.00 -30.00   52
 11  ω    102.00 145.00   0.50    0.53    --  102.75  30.00 -53.00   86
 12  ω     95.00 175.00   0.50    0.53    --  102.75  19.00 -90.00  160
 13  ω    148.00 174.00   0.50    0.53    --  102.75  77.00  30.00   52
 14  ω    147.00 172.00   0.50    0.53    --  102.75  77.00  60.00   50
 15  ω     90.00 167.00   0.50    0.53    --  102.75  57.00  90.00  154
 16  ω      0.00  30.00   0.50    0.10    --   49.03 -30.00 146.00   60
 17  ω     52.00  77.00   0.50    0.53    --  102.75-125.00 -30.00   50
 18  ω     31.00  68.00   0.50    0.53    --  102.75 -57.00-180.00   74
 19  ω     49.00 105.00   0.50    0.53    --  102.75 -99.00  60.00  112
 20  ω     33.00 123.00   0.50    0.53    --  102.75 -77.00 120.00  180
 21  ω    -13.00  24.00   0.50    0.10    --  -49.03  19.00  90.00   74
 22  ω    -13.00  19.00   0.50    0.10    --  -49.03  19.00  60.00   64
 23  ω    -27.00  -2.00   0.50    0.10    --  -49.03  30.00 -53.00   50
 24  ω    -66.00 -35.00   0.50    0.53    -- -102.00  77.00  60.00   62
 25  ω    -55.00 -30.00   0.50    0.53    -- -102.00  57.00  90.00   50
 26  ω    -65.00 -30.00   0.50    0.53    -- -102.00  57.00 120.00   70
 27  ω    -60.00 -32.00   0.50    0.53    -- -102.00  57.00  60.00   56
 28  ω    -62.00 -31.00   0.50    0.53    -- -102.00  57.00  30.00   62
 29  ω   -118.00 -93.00   0.50    0.53    -- -102.00  77.00  60.00   50
 30  ω    -63.00 -35.00   0.50    0.53    -- -102.00  57.00 150.00   56
 31  ω   -102.00 -42.00   0.50    0.10    --  -49.03 -19.00  30.00  120
 32  ω    -59.00 -34.00   0.50    0.10    --  -49.03 -77.00  30.00   50
 33  ω    -91.00 -66.00   0.50    0.10    --  -49.03 -37.00  90.00   50
 34  ω   -106.00 -81.00   0.50    0.10    --  -49.03 -30.00 146.00   50
 35  ω   -155.00-130.00   0.50    0.53    -- -102.00 -30.00 146.00   50
 36  ω   -151.00-125.00   0.50    0.53    -- -102.00 -79.00  85.07   52
 37  ω   -106.00 -80.00   0.50    0.53    -- -102.00 -80.00  25.01   52
 38  ω   -107.00 -81.00   0.50    0.53    -- -102.00 -77.00  18.22   52
 39  ω   -108.00 -82.00   0.50    0.53    -- -102.00 -79.00  61.47   52
 40  ω   -120.00 -81.00   0.50    0.53    -- -102.00 -77.00  60.00   78
 41  ω   -106.00 -81.00   0.50    0.53    -- -102.00 -77.00  30.00   50
 42  ω   -105.00 -80.00   0.50    0.53    -- -102.00 -79.00  85.07   50
 43  ω   -106.00 -81.00   0.50    0.53    -- -102.00 -77.00  90.00   50
 44  ω   -106.00 -81.00   0.50    0.53    -- -102.00 -77.00 120.00   50
 45  ω   -107.00 -82.00   0.50    0.53    -- -102.00 -76.00  90.19   50
 46  ω   -108.00 -82.00   0.50    0.53    -- -102.00 -76.00  65.05   52
 47  ω   -111.00 -82.00   0.50    0.53    -- -102.00 -76.00  13.23   58
 48  ω   -166.00-141.00   0.50    0.53    -- -102.00 -76.00  13.23   50
 49  ω   -169.00-143.00   0.50    0.53    -- -102.00 -77.00  30.00   52
 50  ω   -171.00 -83.00   0.50    0.53    -- -102.00 -72.00  47.37  176
 51  ω   -107.00 -82.00   0.50    0.53    -- -102.00 -74.00  31.11   50
 52  ω   -107.00 -82.00   0.50    0.53    -- -102.00 -75.00  94.32   50
 53  ω   -155.00-129.00   0.50    0.53    -- -102.00 -77.00 120.00   52
 54  ω   -172.00-146.00   0.50    0.53    -- -102.00 -75.00  94.32   52
 55  ω   -111.00 -86.00   0.50    0.53    -- -102.00 -67.00 103.45   50
 56  ω   -110.00 -85.00   0.50    0.53    -- -102.00 -67.00  90.10   50
 57  ω   -113.00 -87.00   0.50    0.53    -- -102.00 -67.00  60.46   52
 58  ω   -114.00 -88.00   0.50    0.53    -- -102.00 -64.00  24.51   52
 59  ω   -118.00 -86.00   0.50    0.53    -- -102.00 -69.00  15.99   64
 60  ω   -162.00 -87.00   0.50    0.53    -- -102.00 -69.00   1.01  150
 61  ω   -164.00-131.00   0.50    0.53    -- -102.00 -67.00 103.45   66
 62  ω   -113.00 -87.00   0.50    0.53    -- -102.00 -65.00  90.90   52
 63  ω   -111.00 -86.00   0.50    0.53    -- -102.00 -64.00  94.96   50
 64  ω   -113.00 -88.00   0.50    0.53    -- -102.00 -60.00 113.44   50
 65  ω   -122.00 -92.00   0.50    0.53    -- -102.00 -47.00  91.63   60
 66  ω   -140.00 -88.00   0.50    0.53    -- -102.00 -62.00  61.56  104
 67  ω   -174.00 -86.00   0.50    0.53    -- -102.00 -64.00  60.36  176
 68  ω   -153.00 -87.00   0.50    0.53    -- -102.00 -63.00  26.88  132
 69  ω   -105.00 -80.00   0.50    0.53    -- -102.00 -84.00  58.35   50
 70  ω   -105.00 -80.00   0.50    0.53    -- -102.00 -86.00 113.06   50
 71  ω   -112.00 -75.00   0.50    0.10    --  -49.03-125.00 -90.00   74
 72  ω   -120.00 -75.00   0.50    0.10    --  -49.03-125.00-120.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0980738000
_diffrn_orient_matrix_UB_12      0.0308327000
_diffrn_orient_matrix_UB_13      0.0461926000
_diffrn_orient_matrix_UB_21      0.0764742000
_diffrn_orient_matrix_UB_22      0.0316834000
_diffrn_orient_matrix_UB_23      -0.0465691000
_diffrn_orient_matrix_UB_31      -0.0529373000
_diffrn_orient_matrix_UB_32      0.1029312000
_diffrn_orient_matrix_UB_33      0.0004883000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9812
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71394
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9812
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.35
_diffrn_reflns_theta_min         3.72
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       block
_exptl_crystal_F_000             1767.131
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.5877
_refine_diff_density_min         -0.9717
_refine_diff_density_rms         0.0742
_refine_ls_d_res_high            0.7933
_refine_ls_d_res_low             11.8683
_refine_ls_goodness_of_fit_ref   1.0238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0238
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+2.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                7009
_reflns_number_total             7628
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Mes-IPFB_293K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568852
_chemical_oxdiff_formula         'Au I F N C H'
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2A(H2Aa,H2Ab), C3A(H3Aa,H3Ab)
2.b Aromatic/amide H refined with riding coordinates:
 C26A(H26A), C8A(H8A), C24A(H24A), C15A(H15A), C17A(H17A), C6A(H6A)
2.c Idealised Me refined as rotating group:
 C30A(H30a,H30b,H30c), C20A(H20a,H20b,H20c), C10A(H10a,H10b,H10c), C28A(H28a,
 H28b,H28c), C29A(H29a,H29b,H29c), C12A(H12a,H12b,H12c), C21A(H21a,H21b,H21c),
 C19A(H19a,H19b,H19c), C11A(H11a,H11b,H11c)
;
_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 2.833
_oxdiff_exptl_absorpt_empirical_full_min 0.588
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Au1A Au 0.654761(10) 0.276540(8) 0.699916(5) 0.05356(5) Uani 1.000000 .
I1D I 0.89485(3) 0.29457(3) 0.623350(13) 0.09876(10) Uani 1.000000 .
N1A N 0.4690(2) 0.4227(2) 0.66469(13) 0.0640(6) Uani 1.000000 .
N2A N 0.5827(2) 0.4761(2) 0.73730(13) 0.0662(7) Uani 1.000000 .
F5D F 1.0893(3) 0.4644(3) 0.61872(12) 0.1157(9) Uani 1.000000 .
F4D F 1.2199(3) 0.5213(3) 0.53844(16) 0.1279(10) Uani 1.000000 .
C26A C 0.8656(3) 0.0213(3) 0.74472(16) 0.0662(8) Uani 1.000000 .
H26A H 0.9172(3) 0.0020(3) 0.77576(16) 0.0795(10) Uiso 1.000000 R
C27A C 0.8161(3) 0.1142(2) 0.74450(13) 0.0566(6) Uani 1.000000 .
C4A C 0.4256(3) 0.3593(3) 0.61952(15) 0.0634(7) Uani 1.000000 .
F1D F 0.9146(4) 0.2251(3) 0.49641(15) 0.1314(12) Uani 1.000000 .
C1A C 0.5630(3) 0.4026(2) 0.70098(14) 0.0561(6) Uani 1.000000 .
F3D F 1.1982(3) 0.4321(3) 0.43598(13) 0.1455(14) Uani 1.000000 .
C22A C 0.7379(3) 0.1454(2) 0.69874(13) 0.0545(6) Uani 1.000000 .
C9A C 0.4741(3) 0.3626(3) 0.56768(16) 0.0774(10) Uani 1.000000 .
C25A C 0.8400(3) -0.0424(3) 0.70015(17) 0.0713(9) Uani 1.000000 .
F2D F 1.0463(4) 0.2842(3) 0.41583(13) 0.1573(17) Uani 1.000000 .
C14A C 0.7781(3) 0.5291(3) 0.77493(16) 0.0678(8) Uani 1.000000 .
C5A C 0.3374(3) 0.2934(3) 0.62852(17) 0.0703(9) Uani 1.000000 .
C2A C 0.4179(3) 0.5183(3) 0.6752(2) 0.0832(11) Uani 1.000000 .
H2Aa H 0.4232(3) 0.5620(3) 0.6433(2) 0.0998(13) Uiso 1.000000 R
H2Ab H 0.3364(3) 0.5124(3) 0.6824(2) 0.0998(13) Uiso 1.000000 R
C3A C 0.4939(4) 0.5532(3) 0.7280(2) 0.0899(12) Uani 1.000000 .
H3Aa H 0.4486(4) 0.5589(3) 0.7602(2) 0.1079(15) Uiso 1.000000 R
H3Ab H 0.5298(4) 0.6154(3) 0.7213(2) 0.1079(15) Uiso 1.000000 R
C8A C 0.4317(4) 0.2978(4) 0.52591(19) 0.0952(14) Uani 1.000000 .
H8A H 0.4629(4) 0.2992(4) 0.49114(19) 0.1143(16) Uiso 1.000000 R
C23A C 0.7117(3) 0.0803(2) 0.65310(15) 0.0656(8) Uani 1.000000 .
C13A C 0.6750(3) 0.4798(2) 0.78290(15) 0.0650(8) Uani 1.000000 .
C24A C 0.7626(3) -0.0118(3) 0.65480(17) 0.0747(9) Uani 1.000000 .
H24A H 0.7440(3) -0.0540(3) 0.62443(17) 0.0897(11) Uiso 1.000000 R
C30A C 0.8475(3) 0.1787(3) 0.79520(16) 0.0780(10) Uani 1.000000 .
H30a H 0.7904(16) 0.1710(18) 0.8218(6) 0.1170(15) Uiso 1.000000 GR
H30b H 0.9236(12) 0.1610(16) 0.8132(8) 0.1170(15) Uiso 1.000000 GR
H30c H 0.849(3) 0.2452(4) 0.7830(2) 0.1170(15) Uiso 1.000000 GR
C1D C 0.9974(3) 0.3418(3) 0.56028(15) 0.0735(9) Uani 1.000000 .
C18A C 0.6602(4) 0.4346(3) 0.83437(18) 0.0793(10) Uani 1.000000 .
C15A C 0.8648(3) 0.5349(3) 0.82036(19) 0.0787(10) Uani 1.000000 .
H15A H 0.9334(3) 0.5687(3) 0.81567(19) 0.0945(12) Uiso 1.000000 R
C17A C 0.7504(4) 0.4425(3) 0.87831(19) 0.0902(12) Uani 1.000000 .
H17A H 0.7415(4) 0.4130(3) 0.91305(19) 0.1083(14) Uiso 1.000000 R
C16A C 0.8530(4) 0.4925(3) 0.87223(19) 0.0847(11) Uani 1.000000 .
C20A C 0.7966(4) 0.5724(4) 0.71821(19) 0.0891(12) Uani 1.000000 .
H20a H 0.791(3) 0.5222(6) 0.6898(3) 0.1336(17) Uiso 1.000000 GR
H20b H 0.738(2) 0.6207(19) 0.7081(8) 0.1336(17) Uiso 1.000000 GR
H20c H 0.8729(14) 0.602(2) 0.7204(5) 0.1336(17) Uiso 1.000000 GR
C6D C 1.0764(4) 0.4173(3) 0.56927(16) 0.0792(10) Uani 1.000000 .
C10A C 0.2895(4) 0.2883(3) 0.6854(2) 0.0938(13) Uani 1.000000 .
H10a H 0.3511(9) 0.270(3) 0.7142(4) 0.141(2) Uiso 1.000000 GR
H10b H 0.259(3) 0.3507(9) 0.6944(8) 0.141(2) Uiso 1.000000 GR
H10c H 0.228(2) 0.241(2) 0.6839(6) 0.141(2) Uiso 1.000000 GR
C2D C 0.9888(4) 0.2993(4) 0.50822(19) 0.0869(11) Uani 1.000000 .
C28A C 0.6271(5) 0.1079(4) 0.6024(2) 0.1005(15) Uani 1.000000 .
H28a H 0.5539(13) 0.128(3) 0.6151(2) 0.151(2) Uiso 1.000000 GR
H28b H 0.6592(17) 0.161(2) 0.5824(11) 0.151(2) Uiso 1.000000 GR
H28c H 0.614(3) 0.0530(10) 0.5774(9) 0.151(2) Uiso 1.000000 GR
C7A C 0.3449(5) 0.2307(4) 0.5335(2) 0.0999(15) Uani 1.000000 .
C6A C 0.2992(4) 0.2304(3) 0.5851(2) 0.0897(13) Uani 1.000000 .
H6A H 0.2404(4) 0.1860(3) 0.5909(2) 0.1076(15) Uiso 1.000000 R
C3D C 1.0564(5) 0.3296(4) 0.46620(17) 0.0978(14) Uani 1.000000 .
C29A C 0.8977(5) -0.1412(3) 0.7004(2) 0.1045(16) Uani 1.000000 .
H29a H 0.963(2) -0.1388(9) 0.6780(16) 0.157(2) Uiso 1.000000 GR
H29b H 0.925(3) -0.1590(14) 0.7388(3) 0.157(2) Uiso 1.000000 GR
H29c H 0.8418(12) -0.1884(7) 0.6845(17) 0.157(2) Uiso 1.000000 GR
C12A C 0.5731(4) 0.4308(4) 0.5601(2) 0.1063(16) Uani 1.000000 .
H12a H 0.5488(13) 0.4964(5) 0.5666(18) 0.159(2) Uiso 1.000000 GR
H12b H 0.6392(14) 0.415(2) 0.5869(13) 0.159(2) Uiso 1.000000 GR
H12c H 0.595(3) 0.425(2) 0.5221(6) 0.159(2) Uiso 1.000000 GR
C5D C 1.1446(4) 0.4479(4) 0.5282(2) 0.0873(11) Uani 1.000000 .
C21A C 0.9493(5) 0.5004(5) 0.9209(2) 0.1195(19) Uani 1.000000 .
H21a H 1.0216(11) 0.477(3) 0.9088(7) 0.179(3) Uiso 1.000000 GR
H21b H 0.958(3) 0.5672(7) 0.9324(14) 0.179(3) Uiso 1.000000 GR
H21c H 0.929(2) 0.462(3) 0.9524(8) 0.179(3) Uiso 1.000000 GR
C4D C 1.1332(4) 0.4034(4) 0.4768(2) 0.0967(14) Uani 1.000000 .
C19A C 0.5516(5) 0.3766(4) 0.8421(2) 0.1127(17) Uani 1.000000 .
H19a H 0.4834(5) 0.4158(13) 0.832(2) 0.169(2) Uiso 1.000000 GR
H19b H 0.549(2) 0.3199(19) 0.8183(16) 0.169(2) Uiso 1.000000 GR
H19c H 0.553(2) 0.357(3) 0.8812(5) 0.169(2) Uiso 1.000000 GR
C11A C 0.3045(7) 0.1591(6) 0.4876(3) 0.147(3) Uani 1.000000 .
H11a H 0.341(4) 0.174(3) 0.4539(9) 0.221(4) Uiso 1.000000 GR
H11b H 0.326(5) 0.0946(7) 0.5003(11) 0.221(4) Uiso 1.000000 GR
H11c H 0.2208(9) 0.163(3) 0.479(2) 0.221(4) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Au -4.01093 7.72880 16.88190 18.59130 25.55820 5.86000 0.46110 8.62160 1.48260
36.39560 12.06580 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.19206 6.94430 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C22A Au1A C1A 176.62(11) . . ?
C1A N1A C4A 123.2(3) . . ?
C2A N1A C4A 124.0(3) . . ?
C2A N1A C1A 112.8(3) . . ?
C3A N2A C1A 112.6(3) . . ?
C13A N2A C1A 125.1(3) . . ?
C13A N2A C3A 122.2(3) . . ?
C27A C26A H26A 119.2(2) . . ?
C25A C26A H26A 119.2(2) . . ?
C25A C26A C27A 121.6(3) . . ?
C22A C27A C26A 120.7(3) . . ?
C30A C27A C26A 118.2(3) . . ?
C30A C27A C22A 121.1(3) . . ?
C9A C4A N1A 119.7(3) . . ?
C5A C4A N1A 119.1(3) . . ?
C5A C4A C9A 121.2(4) . . ?
N1A C1A Au1A 123.7(2) . . ?
N2A C1A Au1A 127.2(2) . . ?
N2A C1A N1A 109.1(3) . . ?
C27A C22A Au1A 121.5(2) . . ?
C23A C22A Au1A 120.7(2) . . ?
C23A C22A C27A 117.7(3) . . ?
C8A C9A C4A 117.6(4) . . ?
C12A C9A C4A 120.1(4) . . ?
C12A C9A C8A 122.2(4) . . ?
C24A C25A C26A 117.8(3) . . ?
C29A C25A C26A 120.7(4) . . ?
C29A C25A C24A 121.4(4) . . ?
C15A C14A C13A 118.2(4) . . ?
C20A C14A C13A 121.1(3) . . ?
C20A C14A C15A 120.7(4) . . ?
C10A C5A C4A 120.4(4) . . ?
C6A C5A C4A 118.3(4) . . ?
C6A C5A C10A 121.2(4) . . ?
H2Aa C2A N1A 111.3(2) . . ?
H2Ab C2A N1A 111.3(2) . . ?
H2Ab C2A H2Aa 109.2 . . ?
C3A C2A N1A 102.5(3) . . ?
C3A C2A H2Aa 111.3(3) . . ?
C3A C2A H2Ab 111.3(2) . . ?
C2A C3A N2A 102.9(3) . . ?
H3Aa C3A N2A 111.2(2) . . ?
H3Aa C3A C2A 111.2(3) . . ?
H3Ab C3A N2A 111.2(2) . . ?
H3Ab C3A C2A 111.2(3) . . ?
H3Ab C3A H3Aa 109.1 . . ?
H8A C8A C9A 118.6(3) . . ?
C7A C8A C9A 122.8(5) . . ?
C7A C8A H8A 118.6(3) . . ?
C24A C23A C22A 120.1(3) . . ?
C28A C23A C22A 121.0(3) . . ?
C28A C23A C24A 119.0(3) . . ?
C14A C13A N2A 119.1(3) . . ?
C18A C13A N2A 119.6(3) . . ?
C18A C13A C14A 121.3(3) . . ?
C23A C24A C25A 122.1(3) . . ?
H24A C24A C25A 119.0(2) . . ?
H24A C24A C23A 119.0(2) . . ?
H30a C30A C27A 109.5 . . ?
H30b C30A C27A 109.5 . . ?
H30b C30A H30a 109.5 . . ?
H30c C30A C27A 109.5 . . ?
H30c C30A H30a 109.5 . . ?
H30c C30A H30b 109.5 . . ?
C6D C1D I1D 122.2(3) . . ?
C2D C1D I1D 121.2(3) . . ?
C2D C1D C6D 116.6(4) . . ?
C17A C18A C13A 117.9(4) . . ?
C19A C18A C13A 121.4(4) . . ?
C19A C18A C17A 120.7(4) . . ?
H15A C15A C14A 118.8(2) . . ?
C16A C15A C14A 122.3(4) . . ?
C16A C15A H15A 118.8(2) . . ?
H17A C17A C18A 118.8(3) . . ?
C16A C17A C18A 122.3(4) . . ?
C16A C17A H17A 118.8(3) . . ?
C17A C16A C15A 117.9(4) . . ?
C21A C16A C15A 120.9(5) . . ?
C21A C16A C17A 121.2(5) . . ?
H20a C20A C14A 109.5 . . ?
H20b C20A C14A 109.5 . . ?
H20b C20A H20a 109.5 . . ?
H20c C20A C14A 109.5 . . ?
H20c C20A H20a 109.5 . . ?
H20c C20A H20b 109.5 . . ?
C1D C6D F5D 120.8(4) . . ?
C5D C6D F5D 116.8(4) . . ?
C5D C6D C1D 122.4(4) . . ?
H10a C10A C5A 109.5 . . ?
H10b C10A C5A 109.5 . . ?
H10b C10A H10a 109.5 . . ?
H10c C10A C5A 109.5 . . ?
H10c C10A H10a 109.5 . . ?
H10c C10A H10b 109.5 . . ?
C1D C2D F1D 120.1(4) . . ?
C3D C2D F1D 118.1(4) . . ?
C3D C2D C1D 121.8(5) . . ?
H28a C28A C23A 109.5 . . ?
H28b C28A C23A 109.5 . . ?
H28b C28A H28a 109.5 . . ?
H28c C28A C23A 109.5 . . ?
H28c C28A H28a 109.5 . . ?
H28c C28A H28b 109.5 . . ?
C6A C7A C8A 117.6(5) . . ?
C11A C7A C8A 121.0(6) . . ?
C11A C7A C6A 121.3(6) . . ?
C7A C6A C5A 122.4(5) . . ?
H6A C6A C5A 118.8(3) . . ?
H6A C6A C7A 118.8(3) . . ?
C2D C3D F2D 119.6(6) . . ?
C4D C3D F2D 120.6(5) . . ?
C4D C3D C2D 119.7(4) . . ?
H29a C29A C25A 109.5 . . ?
H29b C29A C25A 109.5 . . ?
H29b C29A H29a 109.5 . . ?
H29c C29A C25A 109.5 . . ?
H29c C29A H29a 109.5 . . ?
H29c C29A H29b 109.5 . . ?
H12a C12A C9A 109.5 . . ?
H12b C12A C9A 109.5 . . ?
H12b C12A H12a 109.5 . . ?
H12c C12A C9A 109.5 . . ?
H12c C12A H12a 109.5 . . ?
H12c C12A H12b 109.5 . . ?
C6D C5D F4D 120.7(5) . . ?
C4D C5D F4D 120.2(4) . . ?
C4D C5D C6D 119.1(5) . . ?
H21a C21A C16A 109.5 . . ?
H21b C21A C16A 109.5 . . ?
H21b C21A H21a 109.5 . . ?
H21c C21A C16A 109.5 . . ?
H21c C21A H21a 109.5 . . ?
H21c C21A H21b 109.5 . . ?
C3D C4D F3D 119.3(5) . . ?
C5D C4D F3D 120.3(5) . . ?
C5D C4D C3D 120.4(4) . . ?
H19a C19A C18A 109.5 . . ?
H19b C19A C18A 109.5 . . ?
H19b C19A H19a 109.5 . . ?
H19c C19A C18A 109.5 . . ?
H19c C19A H19a 109.5 . . ?
H19c C19A H19b 109.5 . . ?
H11a C11A C7A 109.5 . . ?
H11b C11A C7A 109.5 . . ?
H11b C11A H11a 109.5 . . ?
H11c C11A C7A 109.5 . . ?
H11c C11A H11a 109.5 . . ?
H11c C11A H11b 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 C1A 2.029(3) . ?
Au1A C22A 2.042(3) . ?
I1D C1D 2.096(4) . ?
N1A C4A 1.426(4) . ?
N1A C1A 1.333(4) . ?
N1A C2A 1.471(4) . ?
N2A C1A 1.330(4) . ?
N2A C3A 1.470(4) . ?
N2A C13A 1.428(4) . ?
F5D C6D 1.330(5) . ?
F4D C5D 1.333(6) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.399(5) . ?
C26A C25A 1.376(5) . ?
C27A C22A 1.396(4) . ?
C27A C30A 1.502(5) . ?
C4A C9A 1.398(5) . ?
C4A C5A 1.391(5) . ?
F1D C2D 1.338(6) . ?
F3D C4D 1.340(5) . ?
C22A C23A 1.409(4) . ?
C9A C8A 1.379(7) . ?
C9A C12A 1.498(6) . ?
C25A C24A 1.381(6) . ?
C25A C29A 1.511(5) . ?
F2D C3D 1.338(5) . ?
C14A C13A 1.393(5) . ?
C14A C15A 1.385(5) . ?
C14A C20A 1.501(6) . ?
C5A C10A 1.506(6) . ?
C5A C6A 1.378(6) . ?
C2A H2Aa 0.9700 . ?
C2A H2Ab 0.9700 . ?
C2A C3A 1.520(6) . ?
C3A H3Aa 0.9700 . ?
C3A H3Ab 0.9700 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.383(8) . ?
C23A C24A 1.393(5) . ?
C23A C28A 1.508(5) . ?
C13A C18A 1.392(5) . ?
C24A H24A 0.9300 . ?
C30A H30a 0.9600 . ?
C30A H30b 0.9600 . ?
C30A H30c 0.9600 . ?
C1D C6D 1.380(6) . ?
C1D C2D 1.355(6) . ?
C18A C17A 1.389(6) . ?
C18A C19A 1.506(6) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.377(6) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.383(7) . ?
C16A C21A 1.510(6) . ?
C20A H20a 0.9600 . ?
C20A H20b 0.9600 . ?
C20A H20c 0.9600 . ?
C6D C5D 1.374(6) . ?
C10A H10a 0.9600 . ?
C10A H10b 0.9600 . ?
C10A H10c 0.9600 . ?
C2D C3D 1.386(7) . ?
C28A H28a 0.9600 . ?
C28A H28b 0.9600 . ?
C28A H28c 0.9600 . ?
C7A C6A 1.376(8) . ?
C7A C11A 1.501(7) . ?
C6A H6A 0.9300 . ?
C3D C4D 1.350(8) . ?
C29A H29a 0.9600 . ?
C29A H29b 0.9600 . ?
C29A H29c 0.9600 . ?
C12A H12a 0.9600 . ?
C12A H12b 0.9600 . ?
C12A H12c 0.9600 . ?
C5D C4D 1.353(7) . ?
C21A H21a 0.9600 . ?
C21A H21b 0.9600 . ?
C21A H21c 0.9600 . ?
C19A H19a 0.9600 . ?
C19A H19b 0.9600 . ?
C19A H19c 0.9600 . ?
C11A H11a 0.9600 . ?
C11A H11b 0.9600 . ?
C11A H11c 0.9600 . ?
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
Au1A C1A N1A C4A -2.7(3) . . . . ?
Au1A C1A N1A C2A 179.1(3) . . . . ?
Au1A C1A N2A C3A -176.0(3) . . . . ?
Au1A C1A N2A C13A 0.6(3) . . . . ?
Au1A C22A C27A C26A 175.3(2) . . . . ?
Au1A C22A C27A C30A -3.6(3) . . . . ?
Au1A C22A C23A C24A -175.3(3) . . . . ?
Au1A C22A C23A C28A 3.6(4) . . . . ?
I1D C1D C6D F5D -1.0(4) . . . . ?
I1D C1D C6D C5D 179.4(3) . . . . ?
I1D C1D C2D F1D -0.6(4) . . . . ?
I1D C1D C2D C3D -179.7(4) . . . . ?
N1A C4A C9A C8A 178.0(3) . . . . ?
N1A C4A C9A C12A 1.4(4) . . . . ?
N1A C4A C5A C10A -0.7(4) . . . . ?
N1A C4A C5A C6A -177.8(3) . . . . ?
N1A C1A N2A C3A 2.4(4) . . . . ?
N1A C1A N2A C13A 179.0(3) . . . . ?
N1A C2A C3A N2A 4.1(3) . . . . ?
N2A C13A C14A C15A 177.6(3) . . . . ?
N2A C13A C14A C20A -4.1(4) . . . . ?
N2A C13A C18A C17A -178.0(3) . . . . ?
N2A C13A C18A C19A 3.6(4) . . . . ?
F5D C6D C1D C2D 178.9(4) . . . . ?
F5D C6D C5D F4D 0.3(5) . . . . ?
F5D C6D C5D C4D -178.9(4) . . . . ?
F4D C5D C6D C1D 179.9(4) . . . . ?
F4D C5D C4D F3D 0.5(5) . . . . ?
F4D C5D C4D C3D -179.5(5) . . . . ?
C26A C27A C22A C23A -0.4(4) . . . . ?
C26A C25A C24A C23A 0.4(4) . . . . ?
C27A C22A C23A C24A 0.4(3) . . . . ?
C27A C22A C23A C28A 179.3(4) . . . . ?
C4A C9A C8A C7A -0.2(4) . . . . ?
C4A C5A C6A C7A -0.1(4) . . . . ?
F1D C2D C1D C6D 179.5(4) . . . . ?
F1D C2D C3D F2D -0.4(6) . . . . ?
F1D C2D C3D C4D -179.1(5) . . . . ?
F3D C4D C3D F2D 1.2(6) . . . . ?
F3D C4D C3D C2D 180.0(5) . . . . ?
F3D C4D C5D C6D 179.7(4) . . . . ?
C22A C23A C24A C25A -0.4(4) . . . . ?
C9A C8A C7A C6A 0.6(5) . . . . ?
C9A C8A C7A C11A -177.8(5) . . . . ?
C25A C24A C23A C28A -179.3(4) . . . . ?
F2D C3D C2D C1D 178.8(4) . . . . ?
F2D C3D C4D C5D -178.8(5) . . . . ?
C14A C13A C18A C17A 1.8(4) . . . . ?
C14A C13A C18A C19A -176.6(4) . . . . ?
C14A C15A C16A C17A 0.1(5) . . . . ?
C14A C15A C16A C21A -179.9(4) . . . . ?
C5A C6A C7A C8A -0.4(5) . . . . ?
C5A C6A C7A C11A 178.0(5) . . . . ?
C13A C18A C17A C16A -0.5(5) . . . . ?
C1D C6D C5D C4D 0.7(5) . . . . ?
C1D C2D C3D C4D -0.0(6) . . . . ?
C18A C17A C16A C15A -0.4(5) . . . . ?
C18A C17A C16A C21A 179.5(5) . . . . ?
C6D C5D C4D C3D -0.3(5) . . . . ?
C2D C3D C4D C5D -0.0(6) . . . . ?
