#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:53:28 +0300 (Fri, 05 May 2023) $
#$Revision: 283148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568851.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_1568851
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         'C33 H43 Au N2, C6 F4 I2'
_chemical_formula_sum            'C39 H43 Au F4 I2 N2'
_chemical_formula_weight         1066.559
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-24
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-11-11 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.695(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0387(3)
_cell_length_b                   14.9567(2)
_cell_length_c                   20.4774(4)
_cell_measurement_reflns_used    12954
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.1280
_cell_measurement_theta_min      3.6400
_cell_volume                     3862.79(13)
_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      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9653
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   8.00   0.50    0.19    --   49.03 -13.00  -0.00   52
  2  ω    -21.00  17.00   0.50    0.19    --   49.03 -19.00-150.00   76
  3  ω     14.00  41.00   0.50    0.19    --   49.03 -37.00-150.00   54
  4  ω     95.00 174.00   0.50    0.78    --  102.75  13.00 170.00  158
  5  ω     42.00 112.00   0.50    0.19    --   49.03  13.00 170.00  140
  6  ω     32.00  80.00   0.50    0.78    --  102.75 -99.00 120.00   96
  7  ω     75.00 105.00   0.50    0.78    --  102.75 -99.00 -30.00   60
  8  ω     44.00  84.00   0.50    0.19    --   49.03-125.00-180.00   80
  9  ω     32.00 101.00   0.50    0.78    --  102.75 -99.00-180.00  138
 10  ω     32.00 103.00   0.50    0.78    --  102.75 -99.00-120.00  142
 11  ω     31.00  69.00   0.50    0.78    --  102.75 -57.00   0.00   76
 12  ω     32.00  68.00   0.50    0.78    --  102.75 -57.00  30.00   72
 13  ω     32.00  69.00   0.50    0.78    --  102.75 -57.00 150.00   74
 14  ω    -62.00 -35.00   0.50    0.78    -- -102.00  57.00 -90.00   54
 15  ω    -62.00 -37.00   0.50    0.78    -- -102.00  57.00-120.00   50
 16  ω    -55.00 -30.00   0.50    0.78    -- -102.00  57.00 -60.00   50
 17  ω     -6.00  19.00   0.50    0.19    --  -49.03  13.00 170.00   50
 18  ω    -13.00  14.00   0.50    0.19    --  -49.03  19.00 -60.00   54
 19  ω   -117.00 -48.00   0.50    0.19    --  -49.03 -13.00  -0.00  138
 20  ω   -174.00-118.00   0.50    0.78    -- -102.00 -19.00  90.00  112
 21  ω   -146.00-104.00   0.50    0.78    -- -102.00 -13.00  -0.00   84
 22  ω   -172.00-147.00   0.50    0.78    -- -102.00 -57.00 -90.00   50
 23  ω   -123.00 -90.00   0.50    0.78    -- -102.00 -57.00 -90.00   66
 24  ω   -171.00-115.00   0.50    0.78    -- -102.00-125.00-180.00  112
 25  ω   -108.00 -81.00   0.50    0.78    -- -102.00-125.00-180.00   54
;
_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      0.1175864000
_diffrn_orient_matrix_UB_12      0.0016615000
_diffrn_orient_matrix_UB_13      -0.0014039000
_diffrn_orient_matrix_UB_21      0.0322029000
_diffrn_orient_matrix_UB_22      0.0178475000
_diffrn_orient_matrix_UB_23      0.0766164000
_diffrn_orient_matrix_UB_31      0.0075028000
_diffrn_orient_matrix_UB_32      -0.1013536000
_diffrn_orient_matrix_UB_33      0.0135476000
_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  0.0764
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.9971
_diffrn_reflns_Laue_measured_fraction_max 0.9653
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28796
_diffrn_reflns_point_group_measured_fraction_full 0.9971
_diffrn_reflns_point_group_measured_fraction_max 0.9653
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.42
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04388
_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 white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2040.109
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.5372
_refine_diff_density_min         -1.7052
_refine_diff_density_rms         0.2764
_refine_ls_d_res_high            0.7931
_refine_ls_d_res_low             11.9361
_refine_ls_goodness_of_fit_ref   1.0198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     516
_refine_ls_number_reflns         7809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0198
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+0.0550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -16
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -11
_reflns_number_gt                6331
_reflns_number_total             7809
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           2Ph-14-FIB_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1568851
_chemical_oxdiff_formula         'Au I F N C H'
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C22D(H22D), C10D(H10D), C25D(H25D), C13D(H13D)
1.b Secondary CH2 refined with riding coordinates:
 C3D(H3Da,H3Db), C2D(H2Da,H2Db)
1.c Aromatic/amide H refined with riding coordinates:
 C30D(H30D), C18D(H18D), C19D(H19D), C20D(H20D), C7D(H7D), C33D(H33D),
 C31D(H31D), C8D(H8D), C6D(H6D), C32D(H32D), C29D(H29D)
1.d Idealised Me refined as rotating group:
 C23D(H23a,H23b,H23c), C24D(H24a,H24b,H24c), C27D(H27a,H27b,H27c), C11D(H11a,
 H11b,H11c), C26D(H26a,H26b,H26c), C14D(H14a,H14b,H14c), C12D(H12a,H12b,H12c),
 C15D(H15a,H15b,H15c)
;
_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 14.745
_oxdiff_exptl_absorpt_empirical_full_min 0.295
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Au1D Au 0.44241(5) 0.24406(3) 0.47196(3) 0.0150(4) Uani 1.000000 .
I1A I 0.41903(10) 0.24373(5) 0.64118(6) 0.0348(5) Uani 1.000000 .
I2A I 0.24894(12) 0.24781(5) 0.93845(6) 0.0430(5) Uani 1.000000 .
F1A F 0.3411(4) 0.4019(2) 0.7240(2) 0.0497(10) Uani 1.000000 .
F2A F 0.2828(4) 0.4042(2) 0.8389(2) 0.0488(10) Uani 1.000000 .
F3A F 0.3273(4) 0.0910(2) 0.8572(2) 0.0530(11) Uani 1.000000 .
N20 N 0.3149(4) 0.2656(3) 0.3289(2) 0.0205(9) Uani 1.000000 .
F4A F 0.3872(4) 0.0890(2) 0.7422(2) 0.0527(11) Uani 1.000000 .
C1D C 0.3116(4) 0.2610(3) 0.3941(3) 0.0211(10) Uani 1.000000 .
N23 N 0.2098(4) 0.2580(2) 0.3964(2) 0.0202(9) Uani 1.000000 .
C22D C 0.4186(4) 0.1005(3) 0.3012(3) 0.0292(11) Uani 1.000000 .
H22D H 0.3553(4) 0.1069(3) 0.3183(3) 0.0351(14) Uiso 1.000000 R
C3D C 0.2099(4) 0.2683(3) 0.2823(3) 0.0241(11) Uani 1.000000 .
H3Da H 0.2001(4) 0.3229(3) 0.2557(3) 0.0289(13) Uiso 1.000000 R
H3Db H 0.1988(4) 0.2174(3) 0.2520(3) 0.0289(13) Uiso 1.000000 R
C10D C 0.1661(5) 0.0914(3) 0.4596(3) 0.0336(13) Uani 1.000000 .
H10D H 0.2113(5) 0.0987(3) 0.4283(3) 0.0403(15) Uiso 1.000000 R
C17D C 0.4524(4) 0.1937(3) 0.2852(3) 0.0222(10) Uani 1.000000 .
C4D C 0.1697(5) 0.2620(3) 0.4551(3) 0.0257(11) Uani 1.000000 .
C30D C 0.7524(7) 0.2615(4) 0.6126(4) 0.0376(15) Uani 1.000000 .
H30D H 0.8009(7) 0.3067(4) 0.6294(4) 0.0451(18) Uiso 1.000000 R
C5D C 0.1560(5) 0.3467(3) 0.4813(3) 0.0283(11) Uani 1.000000 .
C18D C 0.5333(4) 0.2024(3) 0.2530(3) 0.0263(11) Uani 1.000000 .
H18D H 0.5617(4) 0.1514(3) 0.2384(3) 0.0316(13) Uiso 1.000000 R
C19D C 0.5733(4) 0.2865(4) 0.2418(3) 0.0276(11) Uani 1.000000 .
H19D H 0.6269(4) 0.2915(4) 0.2195(3) 0.0331(13) Uiso 1.000000 R
C1A C 0.3666(5) 0.2455(3) 0.7297(4) 0.0299(13) Uani 1.000000 .
C20D C 0.5317(4) 0.3617(3) 0.2646(3) 0.0250(10) Uani 1.000000 .
H20D H 0.5604(4) 0.4172(3) 0.2590(3) 0.0299(13) Uiso 1.000000 R
C4A C 0.3050(6) 0.2479(3) 0.8519(4) 0.0317(14) Uani 1.000000 .
C23D C 0.3905(5) 0.0391(3) 0.2403(3) 0.0363(13) Uani 1.000000 .
H23a H 0.334(3) 0.0650(16) 0.2064(11) 0.0544(19) Uiso 1.000000 GR
H23b H 0.4513(12) 0.032(3) 0.2225(15) 0.0544(19) Uiso 1.000000 GR
H23c H 0.369(4) -0.0180(11) 0.2536(6) 0.0544(19) Uiso 1.000000 GR
C2D C 0.1363(5) 0.2654(4) 0.3282(3) 0.0284(12) Uani 1.000000 .
H2Da H 0.0894(5) 0.2140(4) 0.3183(3) 0.0341(14) Uiso 1.000000 R
H2Db H 0.0939(5) 0.3194(4) 0.3241(3) 0.0341(14) Uiso 1.000000 R
C28D C 0.5788(4) 0.2175(3) 0.5433(3) 0.0231(10) Uani 1.000000 .
C3A C 0.3096(5) 0.3253(4) 0.8165(3) 0.0336(13) Uani 1.000000 .
C6A C 0.3613(5) 0.1686(4) 0.7651(3) 0.0354(13) Uani 1.000000 .
C7D C 0.0785(6) 0.2739(5) 0.5629(4) 0.0431(15) Uani 1.000000 .
H7D H 0.0466(6) 0.2779(5) 0.5986(4) 0.0517(18) Uiso 1.000000 R
C24D C 0.5062(5) 0.0590(3) 0.3575(3) 0.0339(12) Uani 1.000000 .
H24a H 0.5697(11) 0.053(3) 0.3423(8) 0.0508(19) Uiso 1.000000 GR
H24b H 0.520(3) 0.0969(16) 0.3966(8) 0.0508(19) Uiso 1.000000 GR
H24c H 0.4838(15) 0.0012(14) 0.3690(16) 0.0508(19) Uiso 1.000000 GR
C21D C 0.4487(4) 0.3577(3) 0.2955(3) 0.0231(10) Uani 1.000000 .
C16D C 0.4077(4) 0.2720(3) 0.3049(3) 0.0204(10) Uani 1.000000 .
C9D C 0.1451(5) 0.1833(3) 0.4844(3) 0.0307(12) Uani 1.000000 .
C25D C 0.4063(4) 0.4413(3) 0.3207(3) 0.0300(12) Uani 1.000000 .
H25D H 0.3382(4) 0.4268(3) 0.3301(3) 0.0359(14) Uiso 1.000000 R
C2A C 0.3394(5) 0.3242(4) 0.7566(3) 0.0325(12) Uani 1.000000 .
C27D C 0.3888(5) 0.5182(3) 0.2698(3) 0.0389(14) Uani 1.000000 .
H27a H 0.4556(7) 0.536(2) 0.2624(18) 0.058(2) Uiso 1.000000 GR
H27b H 0.343(3) 0.4988(11) 0.2279(9) 0.058(2) Uiso 1.000000 GR
H27c H 0.357(4) 0.5678(12) 0.2872(12) 0.058(2) Uiso 1.000000 GR
C33D C 0.6084(4) 0.1293(3) 0.5619(3) 0.0278(11) Uani 1.000000 .
H33D H 0.5608(4) 0.0835(3) 0.5449(3) 0.0333(13) Uiso 1.000000 R
C31D C 0.7794(5) 0.1738(4) 0.6300(3) 0.0381(13) Uani 1.000000 .
H31D H 0.8454(5) 0.1597(4) 0.6581(3) 0.0458(16) Uiso 1.000000 R
C5A C 0.3320(5) 0.1688(4) 0.8253(3) 0.0349(13) Uani 1.000000 .
C8D C 0.0959(5) 0.1907(4) 0.5375(4) 0.0414(15) Uani 1.000000 .
H8D H 0.0747(5) 0.1393(4) 0.5560(4) 0.0497(18) Uiso 1.000000 R
C6D C 0.1083(5) 0.3500(4) 0.5351(3) 0.0380(14) Uani 1.000000 .
H6D H 0.0964(5) 0.4054(4) 0.5526(3) 0.0456(16) Uiso 1.000000 R
C11D C 0.0624(6) 0.0465(5) 0.4208(4) 0.0524(18) Uani 1.000000 .
H11a H 0.0143(18) 0.043(3) 0.4492(10) 0.079(3) Uiso 1.000000 GR
H11b H 0.031(2) 0.081(2) 0.3813(16) 0.079(3) Uiso 1.000000 GR
H11c H 0.0773(9) -0.0127(15) 0.407(3) 0.079(3) Uiso 1.000000 GR
C26D C 0.4836(6) 0.4700(4) 0.3870(3) 0.0437(15) Uani 1.000000 .
H26a H 0.491(3) 0.4224(14) 0.4193(9) 0.066(2) Uiso 1.000000 GR
H26b H 0.5513(13) 0.484(3) 0.3790(6) 0.066(2) Uiso 1.000000 GR
H26c H 0.456(2) 0.522(2) 0.4043(14) 0.066(2) Uiso 1.000000 GR
C14D C 0.1029(6) 0.5043(4) 0.4412(4) 0.0451(16) Uani 1.000000 .
H14a H 0.0386(14) 0.4805(12) 0.413(2) 0.068(2) Uiso 1.000000 GR
H14b H 0.091(3) 0.522(3) 0.4836(5) 0.068(2) Uiso 1.000000 GR
H14c H 0.1252(19) 0.5551(15) 0.420(2) 0.068(2) Uiso 1.000000 GR
C32D C 0.7060(5) 0.1075(4) 0.6047(3) 0.0369(13) Uani 1.000000 .
H32D H 0.7221(5) 0.0482(4) 0.6164(3) 0.0443(16) Uiso 1.000000 R
C29D C 0.6556(4) 0.2833(4) 0.5712(3) 0.0270(11) Uani 1.000000 .
H29D H 0.6399(4) 0.3432(4) 0.5610(3) 0.0324(13) Uiso 1.000000 R
C12D C 0.2251(8) 0.0338(4) 0.5175(4) 0.060(2) Uani 1.000000 .
H12a H 0.291(2) 0.062(2) 0.539(2) 0.089(3) Uiso 1.000000 GR
H12b H 0.183(2) 0.027(4) 0.5496(17) 0.089(3) Uiso 1.000000 GR
H12c H 0.238(5) -0.0239(16) 0.5007(6) 0.089(3) Uiso 1.000000 GR
C13D C 0.1891(5) 0.4328(3) 0.4534(3) 0.0351(13) Uani 1.000000 .
H13D H 0.2040(5) 0.4191(3) 0.4099(3) 0.0421(15) Uiso 1.000000 R
C15D C 0.2914(6) 0.4670(4) 0.5008(4) 0.0483(17) Uani 1.000000 .
H15a H 0.2800(13) 0.478(3) 0.5447(8) 0.072(3) Uiso 1.000000 GR
H15b H 0.3463(13) 0.4232(17) 0.504(2) 0.072(3) Uiso 1.000000 GR
H15c H 0.312(2) 0.522(2) 0.4833(15) 0.072(3) 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
C28D Au1D C1D 173.8(2) . . ?
C3D N20 C1D 112.9(5) . . ?
C16D N20 C1D 126.2(5) . . ?
C16D N20 C3D 120.8(4) . . ?
N20 C1D Au1D 123.4(4) . . ?
N23 C1D Au1D 127.6(4) . . ?
N23 C1D N20 108.5(5) . . ?
C4D N23 C1D 127.2(5) . . ?
C2D N23 C1D 112.0(5) . . ?
C2D N23 C4D 120.1(5) . . ?
C17D C22D H22D 107.7(3) . . ?
C23D C22D H22D 107.7(3) . . ?
C23D C22D C17D 113.6(5) . . ?
C24D C22D H22D 107.7(3) . . ?
C24D C22D C17D 109.3(5) . . ?
C24D C22D C23D 110.6(4) . . ?
H3Da C3D N20 111.1(3) . . ?
H3Db C3D N20 111.1(3) . . ?
H3Db C3D H3Da 109.1 . . ?
C2D C3D N20 103.4(5) . . ?
C2D C3D H3Da 111.1(3) . . ?
C2D C3D H3Db 111.1(3) . . ?
C9D C10D H10D 107.8(3) . . ?
C11D C10D H10D 107.8(4) . . ?
C11D C10D C9D 111.1(5) . . ?
C12D C10D H10D 107.8(4) . . ?
C12D C10D C9D 110.7(5) . . ?
C12D C10D C11D 111.3(6) . . ?
C18D C17D C22D 119.1(4) . . ?
C16D C17D C22D 122.4(5) . . ?
C16D C17D C18D 118.5(4) . . ?
C5D C4D N23 117.9(4) . . ?
C9D C4D N23 120.1(5) . . ?
C9D C4D C5D 122.1(5) . . ?
C31D C30D H30D 119.3(4) . . ?
C29D C30D H30D 119.3(3) . . ?
C29D C30D C31D 121.4(6) . . ?
C6D C5D C4D 117.3(5) . . ?
C13D C5D C4D 123.1(5) . . ?
C13D C5D C6D 119.6(5) . . ?
H18D C18D C17D 119.2(3) . . ?
C19D C18D C17D 121.5(5) . . ?
C19D C18D H18D 119.2(3) . . ?
H19D C19D C18D 120.6(3) . . ?
C20D C19D C18D 118.8(5) . . ?
C20D C19D H19D 120.6(3) . . ?
C6A C1A I1A 121.3(4) . . ?
C2A C1A I1A 121.9(4) . . ?
C2A C1A C6A 116.7(6) . . ?
H20D C20D C19D 118.7(3) . . ?
C21D C20D C19D 122.5(4) . . ?
C21D C20D H20D 118.7(3) . . ?
C3A C4A I2A 121.4(4) . . ?
C5A C4A I2A 120.9(4) . . ?
C5A C4A C3A 117.5(6) . . ?
H23a C23D C22D 109.5 . . ?
H23b C23D C22D 109.5 . . ?
H23b C23D H23a 109.5 . . ?
H23c C23D C22D 109.5 . . ?
H23c C23D H23a 109.5 . . ?
H23c C23D H23b 109.5 . . ?
C3D C2D N23 103.1(5) . . ?
H2Da C2D N23 111.1(3) . . ?
H2Da C2D C3D 111.1(3) . . ?
H2Db C2D N23 111.1(3) . . ?
H2Db C2D C3D 111.1(3) . . ?
H2Db C2D H2Da 109.1 . . ?
C33D C28D Au1D 120.6(4) . . ?
C29D C28D Au1D 123.6(4) . . ?
C29D C28D C33D 115.3(5) . . ?
C4A C3A F2A 120.6(6) . . ?
C2A C3A F2A 118.1(5) . . ?
C2A C3A C4A 121.3(5) . . ?
C1A C6A F4A 120.3(6) . . ?
C5A C6A F4A 117.4(5) . . ?
C5A C6A C1A 122.3(5) . . ?
C8D C7D H7D 120.1(4) . . ?
C6D C7D H7D 120.1(4) . . ?
C6D C7D C8D 119.9(6) . . ?
H24a C24D C22D 109.5 . . ?
H24b C24D C22D 109.5 . . ?
H24b C24D H24a 109.5 . . ?
H24c C24D C22D 109.5 . . ?
H24c C24D H24a 109.5 . . ?
H24c C24D H24b 109.5 . . ?
C16D C21D C20D 117.8(4) . . ?
C25D C21D C20D 121.1(4) . . ?
C25D C21D C16D 121.1(5) . . ?
C17D C16D N20 119.5(4) . . ?
C21D C16D N20 119.5(4) . . ?
C21D C16D C17D 120.8(5) . . ?
C4D C9D C10D 122.7(5) . . ?
C8D C9D C10D 119.3(5) . . ?
C8D C9D C4D 117.9(5) . . ?
H25D C25D C21D 108.3(3) . . ?
C27D C25D C21D 113.2(5) . . ?
C27D C25D H25D 108.3(3) . . ?
C26D C25D C21D 108.7(4) . . ?
C26D C25D H25D 108.3(4) . . ?
C26D C25D C27D 110.1(4) . . ?
C1A C2A F1A 119.9(6) . . ?
C3A C2A F1A 118.5(5) . . ?
C3A C2A C1A 121.6(5) . . ?
H27a C27D C25D 109.5 . . ?
H27b C27D C25D 109.5 . . ?
H27b C27D H27a 109.5 . . ?
H27c C27D C25D 109.5 . . ?
H27c C27D H27a 109.5 . . ?
H27c C27D H27b 109.5 . . ?
H33D C33D C28D 118.8(3) . . ?
C32D C33D C28D 122.5(5) . . ?
C32D C33D H33D 118.8(3) . . ?
H31D C31D C30D 120.8(4) . . ?
C32D C31D C30D 118.5(6) . . ?
C32D C31D H31D 120.8(3) . . ?
C4A C5A F3A 120.1(6) . . ?
C6A C5A F3A 119.3(5) . . ?
C6A C5A C4A 120.5(5) . . ?
C9D C8D C7D 120.8(5) . . ?
H8D C8D C7D 119.6(4) . . ?
H8D C8D C9D 119.6(3) . . ?
C7D C6D C5D 121.7(5) . . ?
H6D C6D C5D 119.1(3) . . ?
H6D C6D C7D 119.1(4) . . ?
H11a C11D C10D 109.5 . . ?
H11b C11D C10D 109.5 . . ?
H11b C11D H11a 109.5 . . ?
H11c C11D C10D 109.5 . . ?
H11c C11D H11a 109.5 . . ?
H11c C11D H11b 109.5 . . ?
H26a C26D C25D 109.5 . . ?
H26b C26D C25D 109.5 . . ?
H26b C26D H26a 109.5 . . ?
H26c C26D C25D 109.5 . . ?
H26c C26D H26a 109.5 . . ?
H26c C26D H26b 109.5 . . ?
H14b C14D H14a 109.5 . . ?
H14c C14D H14a 109.5 . . ?
H14c C14D H14b 109.5 . . ?
C13D C14D H14a 109.5 . . ?
C13D C14D H14b 109.5 . . ?
C13D C14D H14c 109.5 . . ?
C31D C32D C33D 120.3(5) . . ?
H32D C32D C33D 119.8(3) . . ?
H32D C32D C31D 119.8(3) . . ?
C28D C29D C30D 122.0(5) . . ?
H29D C29D C30D 119.0(3) . . ?
H29D C29D C28D 119.0(3) . . ?
H12a C12D C10D 109.5 . . ?
H12b C12D C10D 109.5 . . ?
H12b C12D H12a 109.5 . . ?
H12c C12D C10D 109.5 . . ?
H12c C12D H12a 109.5 . . ?
H12c C12D H12b 109.5 . . ?
C14D C13D C5D 112.9(5) . . ?
H13D C13D C5D 107.8(3) . . ?
H13D C13D C14D 107.8(4) . . ?
C15D C13D C5D 109.4(5) . . ?
C15D C13D C14D 111.0(5) . . ?
C15D C13D H13D 107.8(4) . . ?
H15a C15D C13D 109.5 . . ?
H15b C15D C13D 109.5 . . ?
H15b C15D H15a 109.5 . . ?
H15c C15D C13D 109.5 . . ?
H15c C15D H15a 109.5 . . ?
H15c C15D H15b 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
Au1D C1D 2.034(6) . ?
Au1D C28D 2.034(5) . ?
I1A C1A 2.092(7) . ?
I2A C4A 2.081(7) . ?
F1A C2A 1.343(7) . ?
F2A C3A 1.344(7) . ?
F3A C5A 1.342(7) . ?
N20 C1D 1.348(7) . ?
N20 C3D 1.458(7) . ?
N20 C16D 1.421(6) . ?
F4A C6A 1.354(6) . ?
C1D N23 1.340(7) . ?
N23 C4D 1.429(7) . ?
N23 C2D 1.484(8) . ?
C22D H22D 0.9800 . ?
C22D C17D 1.522(7) . ?
C22D C23D 1.516(8) . ?
C22D C24D 1.534(8) . ?
C3D H3Da 0.9700 . ?
C3D H3Db 0.9700 . ?
C3D C2D 1.506(9) . ?
C10D H10D 0.9800 . ?
C10D C9D 1.515(8) . ?
C10D C11D 1.538(9) . ?
C10D C12D 1.508(9) . ?
C17D C18D 1.384(7) . ?
C17D C16D 1.413(7) . ?
C4D C5D 1.405(7) . ?
C4D C9D 1.395(7) . ?
C30D H30D 0.9300 . ?
C30D C31D 1.381(9) . ?
C30D C29D 1.369(10) . ?
C5D C6D 1.398(8) . ?
C5D C13D 1.515(7) . ?
C18D H18D 0.9300 . ?
C18D C19D 1.402(8) . ?
C19D H19D 0.9300 . ?
C19D C20D 1.381(7) . ?
C1A C6A 1.370(9) . ?
C1A C2A 1.384(8) . ?
C20D H20D 0.9300 . ?
C20D C21D 1.385(7) . ?
C4A C3A 1.375(8) . ?
C4A C5A 1.385(8) . ?
C23D H23a 0.9600 . ?
C23D H23b 0.9600 . ?
C23D H23c 0.9600 . ?
C2D H2Da 0.9700 . ?
C2D H2Db 0.9700 . ?
C28D C33D 1.401(7) . ?
C28D C29D 1.417(8) . ?
C3A C2A 1.378(9) . ?
C6A C5A 1.381(9) . ?
C7D H7D 0.9300 . ?
C7D C8D 1.388(9) . ?
C7D C6D 1.372(9) . ?
C24D H24a 0.9600 . ?
C24D H24b 0.9600 . ?
C24D H24c 0.9600 . ?
C21D C16D 1.420(7) . ?
C21D C25D 1.511(7) . ?
C9D C8D 1.399(8) . ?
C25D H25D 0.9800 . ?
C25D C27D 1.530(8) . ?
C25D C26D 1.532(9) . ?
C27D H27a 0.9600 . ?
C27D H27b 0.9600 . ?
C27D H27c 0.9600 . ?
C33D H33D 0.9300 . ?
C33D C32D 1.389(8) . ?
C31D H31D 0.9300 . ?
C31D C32D 1.385(9) . ?
C8D H8D 0.9300 . ?
C6D H6D 0.9300 . ?
C11D H11a 0.9600 . ?
C11D H11b 0.9600 . ?
C11D H11c 0.9600 . ?
C26D H26a 0.9600 . ?
C26D H26b 0.9600 . ?
C26D H26c 0.9600 . ?
C14D H14a 0.9600 . ?
C14D H14b 0.9600 . ?
C14D H14c 0.9600 . ?
C14D C13D 1.525(9) . ?
C32D H32D 0.9300 . ?
C29D H29D 0.9300 . ?
C12D H12a 0.9600 . ?
C12D H12b 0.9600 . ?
C12D H12c 0.9600 . ?
C13D H13D 0.9800 . ?
C13D C15D 1.524(10) . ?
C15D H15a 0.9600 . ?
C15D H15b 0.9600 . ?
C15D H15c 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
Au1D C1D N20 C3D 173.9(3) . . . . ?
Au1D C1D N20 C16D -9.3(5) . . . . ?
Au1D C1D N23 C4D 14.9(5) . . . . ?
Au1D C1D N23 C2D -174.8(4) . . . . ?
Au1D C28D C33D C32D 172.7(4) . . . . ?
Au1D C28D C29D C30D -171.6(5) . . . . ?
I1A C1A C6A F4A -2.0(6) . . . . ?
I1A C1A C6A C5A 176.7(5) . . . . ?
I1A C1A C2A F1A 3.4(6) . . . . ?
I1A C1A C2A C3A -177.0(5) . . . . ?
I2A C4A C3A F2A 3.4(7) . . . . ?
I2A C4A C3A C2A -175.2(5) . . . . ?
I2A C4A C5A F3A -3.4(7) . . . . ?
I2A C4A C5A C6A 175.0(5) . . . . ?
F1A C2A C1A C6A -178.9(6) . . . . ?
F1A C2A C3A F2A 0.5(6) . . . . ?
F1A C2A C3A C4A 179.3(6) . . . . ?
F2A C3A C4A C5A 178.9(7) . . . . ?
F2A C3A C2A C1A -179.0(6) . . . . ?
F3A C5A C4A C3A -178.9(7) . . . . ?
F3A C5A C6A F4A -2.0(7) . . . . ?
F3A C5A C6A C1A 179.3(6) . . . . ?
N20 C1D N23 C4D -173.1(3) . . . . ?
N20 C1D N23 C2D -2.9(4) . . . . ?
N20 C3D C2D N23 -1.9(4) . . . . ?
N20 C16D C17D C22D -12.2(6) . . . . ?
N20 C16D C17D C18D 170.8(5) . . . . ?
N20 C16D C21D C20D -172.6(5) . . . . ?
N20 C16D C21D C25D 9.8(6) . . . . ?
F4A C6A C1A C2A -179.6(6) . . . . ?
F4A C6A C5A C4A 179.7(6) . . . . ?
C1D N23 C4D C5D 83.8(5) . . . . ?
C1D N23 C4D C9D -96.4(5) . . . . ?
C1D N23 C2D C3D 3.0(4) . . . . ?
N23 C4D C5D C6D 174.7(6) . . . . ?
N23 C4D C5D C13D -4.6(7) . . . . ?
N23 C4D C9D C10D 4.3(7) . . . . ?
N23 C4D C9D C8D -173.5(6) . . . . ?
C22D C17D C18D C19D -174.9(5) . . . . ?
C22D C17D C16D C21D 173.4(5) . . . . ?
C10D C9D C4D C5D -175.9(6) . . . . ?
C10D C9D C8D C7D 178.0(6) . . . . ?
C17D C18D C19D C20D 1.0(6) . . . . ?
C17D C16D C21D C20D 1.9(6) . . . . ?
C17D C16D C21D C25D -175.7(5) . . . . ?
C4D C5D C6D C7D 1.8(7) . . . . ?
C4D C5D C13D C14D 132.1(6) . . . . ?
C4D C5D C13D C15D -103.8(7) . . . . ?
C4D C9D C8D C7D -4.1(7) . . . . ?
C30D C31D C32D C33D 1.1(7) . . . . ?
C30D C29D C28D C33D 0.8(7) . . . . ?
C5D C6D C7D C8D 0.2(7) . . . . ?
C18D C19D C20D C21D -2.9(6) . . . . ?
C19D C20D C21D C16D 1.5(6) . . . . ?
C19D C20D C21D C25D 179.0(5) . . . . ?
C1A C6A C5A C4A 0.9(8) . . . . ?
C1A C2A C3A C4A -0.3(8) . . . . ?
C20D C21D C25D C27D 46.0(6) . . . . ?
C20D C21D C25D C26D -76.7(6) . . . . ?
C28D C33D C32D C31D -1.1(7) . . . . ?
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_123
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_333
Au1D 0.00000003(4) -0.000000001(14) -0.000000017(17) -0.000000022(13)
0.000000003(7) 0.000000001(11) 0.000000083(19) -0.000000005(9) -0.000000009(6)
-0.000000034(11)
I1A -0.00000039(10) 0.00000003(3) -0.00000015(4) -0.00000015(4) -0.000000019(17)
-0.00000002(3) -0.00000003(5) -0.00000001(2) -0.000000002(15) -0.00000003(3)
I2A 0.00000132(16) 0.00000057(5) 0.00000040(6) 0.00000010(4) 0.00000018(2)
0.00000015(4) 0.00000016(5) -0.00000002(2) 0.000000070(15) 0.00000000(3)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_3333
Au1D -0.000000037(4) -0.0000000010(9) 0.0000000216(16) -0.0000000134(8)
0.0000000001(4) 0.0000000046(8) 0.0000000003(6) -0.0000000014(4)
-0.0000000002(2) 0.0000000008(6) -0.0000000443(16) 0.0000000001(4)
-0.0000000051(4) 0.0000000001(3) -0.0000000084(7)
I1A -0.000000014(9) -0.000000006(2) 0.000000027(3) -0.0000000096(18)
-0.0000000027(9) 0.0000000093(18) 0.0000000004(16) -0.0000000009(9)
-0.0000000009(6) 0.0000000032(13) -0.000000028(4) 0.0000000036(10)
-0.0000000031(8) -0.0000000008(6) -0.0000000029(15)
I2A 0.000000031(14) 0.000000014(3) 0.000000044(5) -0.000000003(2)
0.0000000041(12) 0.000000016(3) 0.0000000007(18) 0.0000000031(11)
0.0000000009(7) 0.0000000073(17) -0.000000042(4) 0.0000000022(11)
-0.0000000029(8) 0.0000000003(7) -0.0000000018(16)
