#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:53:28 +0300 (Fri, 05 May 2023) $
#$Revision: 283148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/88/1568836.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_1568836
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'
_chemical_formula_sum            'C30 H37 Au N2'
_chemical_formula_weight         622.608
_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             2022-03-24
_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                 94.919(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7863(1)
_cell_length_b                   15.7956(1)
_cell_length_c                   14.4268(1)
_cell_measurement_reflns_used    25225
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.2100
_cell_measurement_theta_min      3.7380
_cell_volume                     2675.97(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      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9813
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00 121.00   0.50    0.05    --   49.16  77.00 -30.00  160
  2  ω     90.00 166.00   0.50    0.19    --  102.75  57.00-120.00  152
  3  ω     96.00 174.00   0.50    0.19    --  102.75  57.00 -30.00  156
  4  ω     91.00 174.00   0.50    0.19    --  102.75  57.00  60.00  166
  5  ω     91.00 173.00   0.50    0.19    --  102.75  57.00 150.00  164
  6  ω     75.00 121.00   0.50    0.05    --   49.16 136.00 -34.00   92
  7  ω     96.00 124.00   0.50    0.19    --  102.75 136.00 -34.00   56
  8  ω    122.00 147.00   0.50    0.19    --  102.75 132.00 148.00   50
  9  ω     81.00 121.00   0.50    0.05    --   49.16 132.00 148.00   80
 10  ω     34.00  97.00   0.50    0.19    --  102.75 -99.00-120.00  126
 11  ω     33.00  58.00   0.50    0.19    --  102.75-125.00-150.00   50
 12  ω     75.00 103.00   0.50    0.19    --  102.75-136.00 -98.00   56
 13  ω     67.00 109.00   0.50    0.19    --  102.75-125.00-150.00   84
 14  ω     55.00 100.00   0.50    0.05    --   49.16-136.00 -98.00   90
 15  ω     63.00 106.00   0.50    0.19    --  102.75 -99.00 -90.00   86
 16  ω     79.00 106.00   0.50    0.19    --  102.75 -99.00 -60.00   54
 17  ω     50.00  93.00   0.50    0.05    --   49.16-132.00  78.00   86
 18  ω     50.00  75.00   0.50    0.19    --  102.75-132.00  78.00   50
 19  ω     63.00 106.00   0.50    0.19    --  102.75 -99.00  90.00   86
 20  ω     35.00 104.00   0.50    0.19    --  102.75 -99.00  60.00  138
 21  ω     33.00  61.00   0.50    0.19    --  102.75 -57.00 -90.00   56
 22  ω     36.00  61.00   0.50    0.19    --  102.75 -57.00-120.00   50
 23  ω     31.00  69.00   0.50    0.19    --  102.75 -57.00-150.00   76
 24  ω     31.00  68.00   0.50    0.19    --  102.75 -57.00  60.00   74
 25  ω    -21.00  18.00   0.50    0.05    --   49.16 -19.00   0.00   78
 26  ω    -23.00  16.00   0.50    0.05    --   49.16 -19.00  60.00   78
 27  ω    -18.00  18.00   0.50    0.05    --   49.16 -19.00-180.00   72
 28  ω     -9.00  18.00   0.50    0.05    --  -49.16  19.00   0.00   54
 29  ω    -10.00  24.00   0.50    0.05    --  -49.16  19.00 -30.00   68
 30  ω    -10.00  20.00   0.50    0.05    --  -49.16  19.00 -60.00   60
 31  ω    -69.00 -39.00   0.50    0.19    -- -102.00 125.00 -90.00   60
 32  ω   -120.00 -35.00   0.50    0.19    -- -102.00 136.00 -34.00  170
 33  ω   -111.00 -86.00   0.50    0.19    -- -102.00 125.00 -90.00   50
 34  ω    -85.00 -60.00   0.50    0.05    --  -49.16 136.00 -34.00   50
 35  ω   -101.00 -34.00   0.50    0.19    -- -102.00 125.00  90.00  134
 36  ω    -95.00 -70.00   0.50    0.19    -- -102.00 132.00 148.00   50
 37  ω    -82.00 -57.00   0.50    0.05    --  -49.16 132.00 148.00   50
 38  ω    -55.00 -30.00   0.50    0.19    -- -102.00  57.00  90.00   50
 39  ω    -65.00 -40.00   0.50    0.19    -- -102.00  57.00   0.00   50
 40  ω    -65.00 -40.00   0.50    0.19    -- -102.00  57.00 -30.00   50
 41  ω    -58.00 -32.00   0.50    0.19    -- -102.00  57.00-180.00   52
 42  ω   -160.00-135.00   0.50    0.19    -- -102.00-125.00   0.00   50
 43  ω   -134.00-101.00   0.50    0.19    -- -102.00-132.00  78.00   66
 44  ω    -98.00 -72.00   0.50    0.19    -- -102.00-132.00  78.00   52
 45  ω   -105.00 -71.00   0.50    0.05    --  -49.16-132.00  78.00   68
 46  ω   -120.00 -77.00   0.50    0.19    -- -102.00-125.00   0.00   86
 47  ω   -118.00 -93.00   0.50    0.05    --  -49.16-136.00 -98.00   50
 48  ω   -145.00-120.00   0.50    0.19    -- -102.00-136.00 -98.00   50
;
_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      -0.0920262000
_diffrn_orient_matrix_UB_12      -0.0390546000
_diffrn_orient_matrix_UB_13      -0.0694765000
_diffrn_orient_matrix_UB_21      -0.0388705000
_diffrn_orient_matrix_UB_22      0.0893490000
_diffrn_orient_matrix_UB_23      -0.0315368000
_diffrn_orient_matrix_UB_31      0.0851685000
_diffrn_orient_matrix_UB_32      -0.0013193000
_diffrn_orient_matrix_UB_33      -0.0751979000
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.9998
_diffrn_reflns_Laue_measured_fraction_max 0.9813
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38232
_diffrn_reflns_point_group_measured_fraction_full 0.9998
_diffrn_reflns_point_group_measured_fraction_max 0.9813
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.38
_diffrn_reflns_theta_min         3.76
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60760
_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    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1228.109
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.9055
_refine_diff_density_min         -1.0310
_refine_diff_density_rms         0.1166
_refine_ls_d_res_high            0.7932
_refine_ls_d_res_low             11.7429
_refine_ls_goodness_of_fit_ref   1.0310
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0310
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+5.7906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5017
_reflns_number_total             5499
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc00373f3.cif
_cod_data_source_block           1Mes_123K
_cod_depositor_comments
'Adding full bibliography for 1568831--1568854.cif.'
_cod_database_code               1568836
_chemical_oxdiff_formula         'Au N C H'
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C2(H2a,H2b)
1.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C24(H24), C26(H26), C17(H17), C6(H6), C15(H15)
1.c Idealised Me refined as rotating group:
 C30(H30a,H30b,H30c), C19(H19a,H19b,H19c), C11(H11a,H11b,H11c), C21(H21a,H21b,
 H21c), C28(H28a,H28b,H28c), C12(H12a,H12b,H12c), C29(H29a,H29b,H29c), C10(H10a,
 H10b,H10c), C20(H20a,H20b,H20c)
;
_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 1.653
_oxdiff_exptl_absorpt_empirical_full_min 0.634
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
Au1 Au 0.690534(11) 0.625836(9) 0.703298(8) 0.02317(6) Uani 1.000000 .
N2 N 0.5713(3) 0.71779(19) 0.5385(2) 0.0275(6) Uani 1.000000 .
N1 N 0.7402(3) 0.76933(19) 0.5762(2) 0.0283(6) Uani 1.000000 .
C22 C 0.7160(3) 0.5448(2) 0.8143(2) 0.0272(7) Uani 1.000000 .
C1 C 0.6650(3) 0.7100(2) 0.5966(2) 0.0242(7) Uani 1.000000 .
C13 C 0.4689(3) 0.6693(2) 0.5425(2) 0.0270(7) Uani 1.000000 .
C7 C 1.0509(3) 0.8217(2) 0.7340(3) 0.0312(8) Uani 1.000000 .
C4 C 0.8453(3) 0.7863(2) 0.6296(2) 0.0264(7) Uani 1.000000 .
C27 C 0.6240(3) 0.5101(2) 0.8570(2) 0.0295(8) Uani 1.000000 .
C3 C 0.5805(3) 0.7872(2) 0.4708(3) 0.0329(8) Uani 1.000000 .
H3a H 0.5783(3) 0.7656(2) 0.4077(3) 0.0395(10) Uiso 1.000000 R
H3b H 0.5197(3) 0.8282(2) 0.4746(3) 0.0395(10) Uiso 1.000000 R
C14 C 0.4002(3) 0.6838(3) 0.6157(3) 0.0346(8) Uani 1.000000 .
C18 C 0.4390(4) 0.6102(2) 0.4736(3) 0.0332(8) Uani 1.000000 .
C23 C 0.8270(3) 0.5232(2) 0.8501(3) 0.0327(8) Uani 1.000000 .
C8 C 0.9479(3) 0.8461(3) 0.7637(3) 0.0330(8) Uani 1.000000 .
H8 H 0.9478(3) 0.8746(3) 0.8201(3) 0.0396(9) Uiso 1.000000 R
C9 C 0.8443(3) 0.8301(3) 0.7136(3) 0.0324(8) Uani 1.000000 .
C24 C 0.8437(4) 0.4689(3) 0.9266(3) 0.0409(9) Uani 1.000000 .
H24 H 0.9176(4) 0.4557(3) 0.9499(3) 0.0491(11) Uiso 1.000000 R
C30 C 0.5025(3) 0.5310(3) 0.8246(3) 0.0360(8) Uani 1.000000 .
H30a H 0.4954(7) 0.5909(4) 0.814(2) 0.0540(13) Uiso 1.000000 GR
H30b H 0.4810(9) 0.5014(16) 0.7677(12) 0.0540(13) Uiso 1.000000 GR
H30c H 0.4537(5) 0.5142(18) 0.8712(10) 0.0540(13) Uiso 1.000000 GR
C26 C 0.6436(4) 0.4562(3) 0.9336(3) 0.0387(9) Uani 1.000000 .
H26 H 0.5817(4) 0.4346(3) 0.9618(3) 0.0465(11) Uiso 1.000000 R
C17 C 0.3367(4) 0.5660(3) 0.4777(3) 0.0447(11) Uani 1.000000 .
H17 H 0.3143(4) 0.5273(3) 0.4310(3) 0.0537(13) Uiso 1.000000 R
C19 C 0.4314(4) 0.7489(3) 0.6902(3) 0.0441(10) Uani 1.000000 .
H19a H 0.5020(16) 0.7332(12) 0.7239(16) 0.0662(15) Uiso 1.000000 GR
H19b H 0.440(3) 0.8033(5) 0.6618(4) 0.0662(15) Uiso 1.000000 GR
H19c H 0.3726(15) 0.7515(16) 0.7321(14) 0.0662(15) Uiso 1.000000 GR
C6 C 1.0485(4) 0.7803(3) 0.6486(3) 0.0402(9) Uani 1.000000 .
H6 H 1.1170(4) 0.7639(3) 0.6265(3) 0.0482(11) Uiso 1.000000 R
C5 C 0.9473(4) 0.7624(3) 0.5953(3) 0.0368(9) Uani 1.000000 .
C15 C 0.3012(4) 0.6364(3) 0.6180(3) 0.0440(10) Uani 1.000000 .
H15 H 0.2560(4) 0.6441(3) 0.6671(3) 0.0528(13) Uiso 1.000000 R
C25 C 0.7527(4) 0.4342(3) 0.9687(3) 0.0425(10) Uani 1.000000 .
C11 C 1.1607(3) 0.8399(3) 0.7906(3) 0.0418(10) Uani 1.000000 .
H11a H 1.1469(6) 0.8778(17) 0.8403(14) 0.0627(14) Uiso 1.000000 GR
H11b H 1.1923(15) 0.7880(4) 0.816(2) 0.0627(14) Uiso 1.000000 GR
H11c H 1.2133(11) 0.865(2) 0.7517(6) 0.0627(14) Uiso 1.000000 GR
C16 C 0.2679(4) 0.5784(3) 0.5497(4) 0.0486(12) Uani 1.000000 .
C2 C 0.6950(4) 0.8258(3) 0.5007(4) 0.0539(13) Uani 1.000000 .
H2a H 0.6869(4) 0.8832(3) 0.5230(4) 0.0647(16) Uiso 1.000000 R
H2b H 0.7439(4) 0.8261(3) 0.4499(4) 0.0647(16) Uiso 1.000000 R
C21 C 0.5127(4) 0.5925(3) 0.3960(3) 0.0444(10) Uani 1.000000 .
H21a H 0.493(2) 0.6303(16) 0.3451(10) 0.0667(16) Uiso 1.000000 GR
H21b H 0.5912(5) 0.601(2) 0.4177(8) 0.0667(16) Uiso 1.000000 GR
H21c H 0.502(2) 0.5350(8) 0.3755(18) 0.0667(16) Uiso 1.000000 GR
C28 C 0.9295(4) 0.5577(3) 0.8064(3) 0.0458(10) Uani 1.000000 .
H28a H 0.9235(16) 0.544(2) 0.7413(6) 0.0687(15) Uiso 1.000000 GR
H28b H 0.9324(19) 0.6181(4) 0.814(2) 0.0687(15) Uiso 1.000000 GR
H28c H 0.9975(4) 0.5330(19) 0.8362(18) 0.0687(15) Uiso 1.000000 GR
C12 C 0.7343(4) 0.8558(4) 0.7520(4) 0.0573(14) Uani 1.000000 .
H12a H 0.6835(15) 0.879(3) 0.7030(8) 0.086(2) Uiso 1.000000 GR
H12b H 0.6996(19) 0.8071(7) 0.778(3) 0.086(2) Uiso 1.000000 GR
H12c H 0.7497(6) 0.898(2) 0.800(2) 0.086(2) Uiso 1.000000 GR
C29 C 0.7717(6) 0.3729(3) 1.0498(4) 0.0624(15) Uani 1.000000 .
H29a H 0.727(3) 0.3229(13) 1.0371(14) 0.094(2) Uiso 1.000000 GR
H29b H 0.8508(9) 0.358(2) 1.058(2) 0.094(2) Uiso 1.000000 GR
H29c H 0.750(4) 0.3993(11) 1.1054(7) 0.094(2) Uiso 1.000000 GR
C10 C 0.9489(5) 0.7195(4) 0.5015(4) 0.0632(15) Uani 1.000000 .
H10a H 0.902(3) 0.6697(17) 0.5002(12) 0.095(2) Uiso 1.000000 GR
H10b H 0.920(4) 0.7577(11) 0.4534(5) 0.095(2) Uiso 1.000000 GR
H10c H 1.0256(7) 0.704(3) 0.4915(14) 0.095(2) Uiso 1.000000 GR
C20 C 0.1573(5) 0.5290(4) 0.5517(5) 0.081(2) Uani 1.000000 .
H20a H 0.1048(18) 0.547(3) 0.501(2) 0.122(3) Uiso 1.000000 GR
H20b H 0.1725(9) 0.4695(5) 0.546(4) 0.122(3) Uiso 1.000000 GR
H20c H 0.125(2) 0.540(3) 0.6093(18) 0.122(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'
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'
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
C1 Au1 C22 177.83(13) . . ?
C13 N2 C1 125.4(3) . . ?
C3 N2 C1 112.3(3) . . ?
C3 N2 C13 122.1(3) . . ?
C4 N1 C1 124.9(3) . . ?
C2 N1 C1 112.5(3) . . ?
C2 N1 C4 121.9(3) . . ?
C27 C22 Au1 121.3(3) . . ?
C23 C22 Au1 120.5(3) . . ?
C23 C22 C27 118.2(3) . . ?
N2 C1 Au1 126.6(3) . . ?
N1 C1 Au1 124.4(3) . . ?
N1 C1 N2 108.9(3) . . ?
C14 C13 N2 119.0(3) . . ?
C18 C13 N2 119.5(3) . . ?
C18 C13 C14 121.5(4) . . ?
C6 C7 C8 117.1(4) . . ?
C11 C7 C8 121.4(4) . . ?
C11 C7 C6 121.5(4) . . ?
C9 C4 N1 119.4(3) . . ?
C5 C4 N1 119.6(3) . . ?
C5 C4 C9 120.9(3) . . ?
C30 C27 C22 121.9(3) . . ?
C26 C27 C22 120.2(4) . . ?
C26 C27 C30 117.8(3) . . ?
H3a C3 N2 111.2(2) . . ?
H3b C3 N2 111.2(2) . . ?
H3b C3 H3a 109.1 . . ?
C2 C3 N2 103.0(3) . . ?
C2 C3 H3a 111.2(3) . . ?
C2 C3 H3b 111.2(3) . . ?
C19 C14 C13 121.7(4) . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 C19 120.2(4) . . ?
C17 C18 C13 118.1(4) . . ?
C21 C18 C13 122.2(4) . . ?
C21 C18 C17 119.7(4) . . ?
C24 C23 C22 120.2(4) . . ?
C28 C23 C22 120.7(3) . . ?
C28 C23 C24 119.2(4) . . ?
H8 C8 C7 118.4(2) . . ?
C9 C8 C7 123.1(4) . . ?
C9 C8 H8 118.4(2) . . ?
C8 C9 C4 118.0(3) . . ?
C12 C9 C4 121.6(4) . . ?
C12 C9 C8 120.3(4) . . ?
H24 C24 C23 119.2(3) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.2(2) . . ?
H30a C30 C27 109.5 . . ?
H30b C30 C27 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C27 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H26 C26 C27 119.1(3) . . ?
C25 C26 C27 121.8(4) . . ?
C25 C26 H26 119.1(2) . . ?
H17 C17 C18 119.2(3) . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2(3) . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
H6 C6 C7 118.8(2) . . ?
C5 C6 C7 122.3(4) . . ?
C5 C6 H6 118.8(2) . . ?
C6 C5 C4 118.4(4) . . ?
C10 C5 C4 121.0(4) . . ?
C10 C5 C6 120.6(4) . . ?
H15 C15 C14 119.0(3) . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0(3) . . ?
C26 C25 C24 117.9(4) . . ?
C29 C25 C24 121.3(5) . . ?
C29 C25 C26 120.8(5) . . ?
H11a C11 C7 109.5 . . ?
H11b C11 C7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C15 C16 C17 118.8(4) . . ?
C20 C16 C17 119.9(5) . . ?
C20 C16 C15 121.3(5) . . ?
C3 C2 N1 103.0(3) . . ?
H2a C2 N1 111.2(3) . . ?
H2a C2 C3 111.2(3) . . ?
H2b C2 N1 111.2(3) . . ?
H2b C2 C3 111.2(3) . . ?
H2b C2 H2a 109.1 . . ?
H21a C21 C18 109.5 . . ?
H21b C21 C18 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C18 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H28a C28 C23 109.5 . . ?
H28b C28 C23 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C23 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H12a C12 C9 109.5 . . ?
H12b C12 C9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 C9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H29a C29 C25 109.5 . . ?
H29b C29 C25 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 C25 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
H10a C10 C5 109.5 . . ?
H10b C10 C5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H20a C20 C16 109.5 . . ?
H20b C20 C16 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C16 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 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 C22 2.052(3) . ?
Au1 C1 2.037(3) . ?
N2 C1 1.334(5) . ?
N2 C13 1.435(5) . ?
N2 C3 1.479(4) . ?
N1 C1 1.340(4) . ?
N1 C4 1.427(5) . ?
N1 C2 1.471(5) . ?
C22 C27 1.403(5) . ?
C22 C23 1.407(5) . ?
C13 C14 1.403(5) . ?
C13 C18 1.387(5) . ?
C7 C8 1.376(5) . ?
C7 C6 1.393(6) . ?
C7 C11 1.497(5) . ?
C4 C9 1.397(5) . ?
C4 C5 1.391(5) . ?
C27 C30 1.504(6) . ?
C27 C26 1.399(5) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C2 1.510(6) . ?
C14 C19 1.510(6) . ?
C14 C15 1.389(6) . ?
C18 C17 1.400(6) . ?
C18 C21 1.501(6) . ?
C23 C24 1.397(5) . ?
C23 C28 1.511(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.389(6) . ?
C9 C12 1.509(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(7) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.386(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(7) . ?
C19 H19a 0.9600 . ?
C19 H19b 0.9600 . ?
C19 H19c 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(6) . ?
C5 C10 1.516(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(7) . ?
C25 C29 1.521(6) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C16 C20 1.522(6) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C29 H29a 0.9600 . ?
C29 H29b 0.9600 . ?
C29 H29c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 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
Au1 C22 C27 C30 -0.7(3) . . . . ?
Au1 C22 C27 C26 -178.8(3) . . . . ?
Au1 C22 C23 C24 179.1(3) . . . . ?
Au1 C22 C23 C28 -1.3(4) . . . . ?
Au1 C1 N2 C13 2.0(4) . . . . ?
Au1 C1 N2 C3 178.3(3) . . . . ?
Au1 C1 N1 C4 -4.6(4) . . . . ?
Au1 C1 N1 C2 -175.0(4) . . . . ?
N2 C1 N1 C4 173.1(3) . . . . ?
N2 C1 N1 C2 2.7(4) . . . . ?
N2 C13 C14 C19 -0.2(4) . . . . ?
N2 C13 C14 C15 179.7(3) . . . . ?
N2 C13 C18 C17 -177.8(3) . . . . ?
N2 C13 C18 C21 2.3(4) . . . . ?
N2 C3 C2 N1 4.5(3) . . . . ?
N1 C4 C9 C8 -179.6(3) . . . . ?
N1 C4 C9 C12 3.4(4) . . . . ?
N1 C4 C5 C6 179.6(4) . . . . ?
N1 C4 C5 C10 0.7(5) . . . . ?
C22 C27 C26 C25 -1.2(4) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C13 C14 C15 C16 -2.0(4) . . . . ?
C13 C18 C17 C16 -1.9(4) . . . . ?
C7 C8 C9 C4 0.8(5) . . . . ?
C7 C8 C9 C12 177.8(4) . . . . ?
C7 C6 C5 C4 -0.7(5) . . . . ?
C7 C6 C5 C10 178.2(5) . . . . ?
C27 C26 C25 C24 1.5(5) . . . . ?
C27 C26 C25 C29 -177.7(4) . . . . ?
C14 C15 C16 C17 1.3(5) . . . . ?
C14 C15 C16 C20 -178.0(4) . . . . ?
C18 C17 C16 C15 0.7(5) . . . . ?
C18 C17 C16 C20 -180.0(4) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C23 C24 C25 C29 177.9(4) . . . . ?
