#------------------------------------------------------------------------------
#$Date: 2020-07-11 00:25:31 +0300 (Sat, 11 Jul 2020) $
#$Revision: 254185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/85/1558560.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_1558560
loop_
_publ_author_name
'Ibáñez, Susana'
'Poyatos, Macarena'
'Peris, Eduardo'
_publ_section_title
;
 N-Heterocyclic Carbenes: A Door Open to Supramolecular Organometallic
 Chemistry.
;
_journal_name_full               'Accounts of chemical research'
_journal_paper_doi               10.1021/acs.accounts.0c00312
_journal_year                    2020
_chemical_formula_moiety         'C90 H107 Au2 N5, C21 H12.5 O'
_chemical_formula_sum            'C111 H119.5 Au2 N5 O'
_chemical_formula_weight         1933.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.165(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4078(4)
_cell_length_b                   24.1255(7)
_cell_length_c                   14.4330(4)
_cell_measurement_reflns_used    19743
_cell_measurement_temperature    199.95(10)
_cell_measurement_theta_max      29.1330
_cell_measurement_theta_min      2.5290
_cell_volume                     4952.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -98.00  77.00   0.70   35.00    --  -10.30   0.00-120.00  250
  2  ω    -65.00  43.50   0.70   35.00    --   11.08 -77.00 150.00  155
  3  ω    -20.00   5.20   0.70   35.00    --  -10.30 -99.00-180.00   36
  4  ω    -35.00  63.00   0.70   35.00    --  -10.30  37.00 -30.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0103430000
_diffrn_orient_matrix_UB_12      0.0129585000
_diffrn_orient_matrix_UB_13      0.0445862000
_diffrn_orient_matrix_UB_21      -0.0122110000
_diffrn_orient_matrix_UB_22      -0.0247206000
_diffrn_orient_matrix_UB_23      0.0217768000
_diffrn_orient_matrix_UB_31      0.0471763000
_diffrn_orient_matrix_UB_32      -0.0092273000
_diffrn_orient_matrix_UB_33      0.0042257000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58103
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.526
_diffrn_reflns_theta_min         2.212
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       needle
_exptl_crystal_F_000             1973
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.147
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12578
_refine_ls_number_restraints     654
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+14.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11107
_reflns_number_total             12578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ar0c00312_si_001.cif
_cod_data_source_block           str2019_sq
_cod_original_cell_volume        4952.8(3)
_cod_original_formula_sum        'C111 H119.50 Au2 N5 O'
_cod_database_code               1558560
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C111 H120 N4 O  Au2'
_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 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H) groups
2. Restrained distances
 C55-C53
 1.47 with sigma of 0.02
 C57-C60
 1.47 with sigma of 0.02
 C60-C63
 1.47 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C39A(0.5) H39D(0.5)
 H39E(0.5) H39F(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C40A(0.5) H40D(0.5)
 H40E(0.5) H40F(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C41A(0.5) H41D(0.5)
 H41E(0.5) H41F(0.5) O1(0.25) O1A(0.25) H1A(0.25) C66(0.25) H66A(0.25)
 H66B(0.25) C66A(0.25) H66C(0.25) H66D(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C66(H66A,H66B), C66A(H66C,
 H66D)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C35(H35), C47(H47), C48(H48), C50(H50), C51(H51), C53(H53),
 C58(H58), C60(H60), C61(H61), C63(H63), C65(H65)
5.c Tetrahedral OH refined with riding coordinates:
 O1A(H1A)
5.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F), C40(H40A,H40B,
 H40C), C40A(H40D,H40E,H40F), C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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 1.201
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.08769(2) 0.61138(2) 0.09700(2) 0.04202(6) Uani 1 1 d . U . . .
N1 N -0.0992(3) 0.60351(15) 0.1656(2) 0.0354(8) Uani 1 1 d . U . . .
N2 N 0.0143(2) 0.60611(15) 0.2826(3) 0.0353(8) Uani 1 1 d . U . . .
N3 N 0.2699(4) 0.7500 -0.0932(4) 0.0352(11) Uani 1 2 d S TU P . .
C1 C -0.0042(3) 0.60534(18) 0.1881(3) 0.0361(9) Uani 1 1 d . U . . .
C2 C -0.1457(4) 0.5966(2) 0.0681(3) 0.0431(10) Uani 1 1 d . U . . .
C3 C -0.1835(4) 0.5381(2) 0.0478(4) 0.0516(12) Uani 1 1 d . U . . .
H3A H -0.1310 0.5126 0.0525 0.062 Uiso 1 1 calc R . . . .
H3B H -0.2211 0.5278 0.0952 0.062 Uiso 1 1 calc R . . . .
C4 C -0.2428(5) 0.5322(3) -0.0484(4) 0.0727(18) Uani 1 1 d . U . . .
H4A H -0.2698 0.4953 -0.0537 0.087 Uiso 1 1 calc R . . . .
H4B H -0.2944 0.5584 -0.0532 0.087 Uiso 1 1 calc R . . . .
C5 C -0.1917(6) 0.5413(4) -0.1280(5) 0.095(2) Uani 1 1 d . U . . .
H5A H -0.1792 0.5802 -0.1336 0.143 Uiso 1 1 calc GR . . . .
H5B H -0.2293 0.5284 -0.1849 0.143 Uiso 1 1 calc GR . . . .
H5C H -0.1334 0.5213 -0.1174 0.143 Uiso 1 1 calc GR . . . .
C6 C 0.1124(3) 0.6091(2) 0.3322(4) 0.0426(10) Uani 1 1 d . U . . .
C7 C 0.1522(4) 0.5521(2) 0.3616(4) 0.0555(13) Uani 1 1 d . U . . .
H7A H 0.1118 0.5343 0.4003 0.067 Uiso 1 1 calc R . . . .
H7B H 0.1521 0.5295 0.3060 0.067 Uiso 1 1 calc R . . . .
C8 C 0.2513(4) 0.5548(4) 0.4155(6) 0.089(2) Uani 1 1 d . U . . .
H8A H 0.2526 0.5812 0.4664 0.107 Uiso 1 1 calc R . . . .
H8B H 0.2677 0.5188 0.4431 0.107 Uiso 1 1 calc R . . . .
C9 C 0.3204(6) 0.5704(6) 0.3600(7) 0.139(4) Uani 1 1 d . U . . .
H9A H 0.3187 0.5451 0.3085 0.208 Uiso 1 1 calc GR . . . .
H9B H 0.3815 0.5695 0.3979 0.208 Uiso 1 1 calc GR . . . .
H9C H 0.3075 0.6073 0.3362 0.208 Uiso 1 1 calc GR . . . .
C10 C 0.1755(3) 0.6223(2) 0.0070(3) 0.0422(10) Uani 1 1 d . U . . .
C11 C 0.2280(3) 0.6322(2) -0.0489(3) 0.0374(9) Uani 1 1 d . U . . .
C12 C 0.2886(3) 0.64752(19) -0.1146(3) 0.0349(9) Uani 1 1 d . U . . .
C13 C 0.3342(3) 0.6093(2) -0.1641(3) 0.0391(9) Uani 1 1 d . U . . .
H13 H 0.3263 0.5718 -0.1527 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3915(3) 0.6244(2) -0.2303(3) 0.0389(9) Uani 1 1 d . U . . .
C15 C 0.4405(4) 0.5796(2) -0.2811(4) 0.0493(11) Uani 1 1 d . U . . .
C16 C 0.4627(7) 0.6011(3) -0.3744(5) 0.094(2) Uani 1 1 d . U . . .
H16A H 0.4063 0.6151 -0.4114 0.141 Uiso 1 1 calc GR . . . .
H16B H 0.4874 0.5715 -0.4075 0.141 Uiso 1 1 calc GR . . . .
H16C H 0.5083 0.6304 -0.3630 0.141 Uiso 1 1 calc GR . . . .
C17 C 0.5319(6) 0.5649(4) -0.2199(6) 0.112(3) Uani 1 1 d . U . . .
H17A H 0.5646 0.5378 -0.2512 0.168 Uiso 1 1 calc GR . . . .
H17B H 0.5193 0.5501 -0.1615 0.168 Uiso 1 1 calc GR . . . .
H17C H 0.5700 0.5976 -0.2081 0.168 Uiso 1 1 calc GR . . . .
C18 C 0.3821(6) 0.5286(3) -0.3020(6) 0.094(2) Uani 1 1 d . U . . .
H18A H 0.3221 0.5385 -0.3370 0.141 Uiso 1 1 calc GR . . . .
H18B H 0.3733 0.5112 -0.2442 0.141 Uiso 1 1 calc GR . . . .
H18C H 0.4135 0.5034 -0.3381 0.141 Uiso 1 1 calc GR . . . .
C19 C 0.4047(3) 0.6801(2) -0.2454(3) 0.0376(9) Uani 1 1 d . U . . .
C20 C 0.3619(3) 0.72018(18) -0.1969(3) 0.0343(9) Uani 1 1 d . U . . .
C21 C 0.3045(3) 0.70336(19) -0.1319(3) 0.0325(8) Uani 1 1 d . U . . .
C22 C -0.0682(3) 0.60453(17) 0.3211(3) 0.0311(8) Uani 1 1 d . U . . .
C23 C -0.1407(3) 0.60382(17) 0.2468(3) 0.0322(8) Uani 1 1 d . U . . .
C24 C -0.0143(3) 0.6002(2) 0.4964(3) 0.0385(9) Uani 1 1 d . U . . .
C25 C -0.0835(3) 0.60339(17) 0.4181(3) 0.0320(8) Uani 1 1 d . U . . .
C26 C -0.2386(3) 0.60706(17) 0.2578(3) 0.0329(8) Uani 1 1 d . U . . .
C27 C -0.3141(3) 0.6119(2) 0.1858(3) 0.0397(9) Uani 1 1 d . U . . .
C28 C -0.0340(3) 0.5996(2) 0.5879(3) 0.0418(10) Uani 1 1 d . U . . .
C29 C -0.1799(3) 0.60498(17) 0.4299(3) 0.0334(8) Uani 1 1 d . U . . .
C30 C -0.2549(3) 0.60814(18) 0.3521(3) 0.0345(8) Uani 1 1 d . U . . .
C31 C -0.4070(3) 0.6188(2) 0.2010(3) 0.0437(10) Uani 1 1 d . U . . .
C32 C -0.1268(4) 0.6018(2) 0.5992(3) 0.0450(11) Uani 1 1 d . U . . .
C33 C -0.2006(3) 0.6047(2) 0.5230(3) 0.0434(10) Uani 1 1 d . U . . .
C34 C -0.3491(3) 0.6128(2) 0.3688(3) 0.0424(10) Uani 1 1 d . U . . .
C35 C -0.4229(3) 0.6184(2) 0.2928(4) 0.0472(11) Uani 1 1 d . U . . .
H35 H -0.4842 0.6220 0.3047 0.057 Uiso 1 1 calc R . . . .
C36 C -0.2964(4) 0.6080(3) 0.5368(4) 0.0551(14) Uani 1 1 d . U . . .
C37 C -0.3667(4) 0.6120(3) 0.4636(4) 0.0559(14) Uani 1 1 d . U . . .
C38 C 0.0459(4) 0.5962(3) 0.6710(4) 0.0553(13) Uani 1 1 d . U . . .
C39 C 0.1082(9) 0.6459(5) 0.6701(9) 0.059(3) Uani 0.5 1 d . U . A 1
H39A H 0.1305 0.6479 0.6109 0.088 Uiso 0.5 1 calc GR . . A 1
H39B H 0.1608 0.6429 0.7198 0.088 Uiso 0.5 1 calc GR . . A 1
H39C H 0.0732 0.6788 0.6788 0.088 Uiso 0.5 1 calc GR . . A 1
C39A C 0.1386(12) 0.6101(11) 0.6464(13) 0.123(6) Uani 0.5 1 d . U . A 2
H39D H 0.1660 0.5776 0.6235 0.184 Uiso 0.5 1 calc GR . . A 2
H39E H 0.1790 0.6237 0.7010 0.184 Uiso 0.5 1 calc GR . . A 2
H39F H 0.1313 0.6382 0.5986 0.184 Uiso 0.5 1 calc GR . . A 2
C40 C 0.1044(8) 0.5423(5) 0.6593(8) 0.058(3) Uani 0.5 1 d . U . A 1
H40A H 0.0634 0.5107 0.6534 0.087 Uiso 0.5 1 calc GR . . A 1
H40B H 0.1522 0.5378 0.7133 0.087 Uiso 0.5 1 calc GR . . A 1
H40C H 0.1334 0.5455 0.6041 0.087 Uiso 0.5 1 calc GR . . A 1
C40A C 0.0379(14) 0.6513(8) 0.7338(12) 0.113(5) Uani 0.5 1 d . U . A 2
H40D H 0.0467 0.6837 0.6974 0.169 Uiso 0.5 1 calc GR . . A 2
H40E H 0.0854 0.6503 0.7886 0.169 Uiso 0.5 1 calc GR . . A 2
H40F H -0.0231 0.6526 0.7525 0.169 Uiso 0.5 1 calc GR . . A 2
C41 C 0.0087(9) 0.5933(7) 0.7657(7) 0.068(3) Uani 0.5 1 d . U . A 1
H41A H -0.0301 0.6250 0.7718 0.102 Uiso 0.5 1 calc GR . . A 1
H41B H 0.0607 0.5929 0.8163 0.102 Uiso 0.5 1 calc GR . . A 1
H41C H -0.0277 0.5601 0.7678 0.102 Uiso 0.5 1 calc GR . . A 1
C41A C 0.0363(15) 0.5537(9) 0.7334(14) 0.119(6) Uani 0.5 1 d . U . A 2
H41D H -0.0275 0.5525 0.7449 0.178 Uiso 0.5 1 calc GR . . A 2
H41E H 0.0777 0.5602 0.7914 0.178 Uiso 0.5 1 calc GR . . A 2
H41F H 0.0520 0.5190 0.7072 0.178 Uiso 0.5 1 calc GR . . A 2
C42 C -0.4871(4) 0.6262(3) 0.1180(4) 0.0555(13) Uani 1 1 d . U . . .
C43 C -0.4580(6) 0.6616(5) 0.0408(6) 0.119(3) Uani 1 1 d . U . . .
H43A H -0.4465 0.6988 0.0631 0.178 Uiso 1 1 calc GR . . . .
H43B H -0.5073 0.6616 -0.0125 0.178 Uiso 1 1 calc GR . . . .
H43C H -0.4017 0.6467 0.0228 0.178 Uiso 1 1 calc GR . . . .
C44 C -0.5094(7) 0.5721(4) 0.0705(7) 0.134(4) Uani 1 1 d . U . . .
H44A H -0.4525 0.5554 0.0570 0.201 Uiso 1 1 calc GR . . . .
H44B H -0.5519 0.5778 0.0130 0.201 Uiso 1 1 calc GR . . . .
H44C H -0.5381 0.5481 0.1108 0.201 Uiso 1 1 calc GR . . . .
C45 C -0.5700(6) 0.6520(6) 0.1448(6) 0.168(5) Uani 1 1 d . U . . .
H45A H -0.6011 0.6260 0.1798 0.252 Uiso 1 1 calc GR . . . .
H45B H -0.6120 0.6630 0.0894 0.252 Uiso 1 1 calc GR . . . .
H45C H -0.5517 0.6840 0.1829 0.252 Uiso 1 1 calc GR . . . .
H2A H -0.187(3) 0.628(2) 0.059(3) 0.039(13) Uiso 1 1 d . . . . .
H2B H -0.101(3) 0.6054(19) 0.028(3) 0.038(12) Uiso 1 1 d . . . . .
H3 H 0.232(5) 0.7500 -0.060(5) 0.032(17) Uiso 1 2 d S T P . .
H6A H 0.117(3) 0.633(2) 0.386(3) 0.038(13) Uiso 1 1 d . . . . .
H6B H 0.143(3) 0.624(2) 0.287(3) 0.038(13) Uiso 1 1 d . . . . .
H19 H 0.442(3) 0.6916(16) -0.284(3) 0.018(9) Uiso 1 1 d . . . . .
H24 H 0.046(3) 0.6003(18) 0.487(3) 0.028(11) Uiso 1 1 d . . . . .
H27 H -0.307(3) 0.6125(19) 0.124(4) 0.039(13) Uiso 1 1 d . . . . .
H32 H -0.141(3) 0.5985(19) 0.658(3) 0.037(12) Uiso 1 1 d . . . . .
H36 H -0.307(4) 0.609(3) 0.597(5) 0.07(2) Uiso 1 1 d . . . . .
H37 H -0.426(4) 0.620(2) 0.476(4) 0.069(18) Uiso 1 1 d . . . . .
O1 O -0.393(4) 0.7500 0.478(4) 0.34(2) Uani 0.5 2 d S TU P B 1
O1A O 0.472(2) 0.7500 0.5410(19) 0.203(10) Uani 0.5 2 d S TU P C 2
H1A H 0.4826 0.7180 0.5586 0.304 Uiso 0.25 1 calc R . . C 2
C46 C 0.2965(16) 0.7500 0.4471(12) 0.147(5) Uani 1 2 d S TU P . .
C47 C 0.2820(15) 0.7500 0.2752(11) 0.138(5) Uani 1 2 d S TU P . .
H47 H 0.3472 0.7500 0.2809 0.166 Uiso 1 2 calc RS T P C .
C48 C 0.2443(17) 0.7500 0.5210(12) 0.156(6) Uani 1 2 d S TU P . .
H48 H 0.2778 0.7500 0.5817 0.187 Uiso 1 2 calc RS T P . .
C49 C 0.2346(14) 0.7500 0.3567(10) 0.120(3) Uani 1 2 d S TU P . .
C50 C 0.2240(16) 0.7500 0.1869(12) 0.150(5) Uani 1 2 d S TU P . .
H50 H 0.2536 0.7500 0.1342 0.180 Uiso 1 2 calc RS T P . .
C51 C 0.1397(16) 0.7500 0.5108(13) 0.145(5) Uani 1 2 d S TU P . .
H51 H 0.1120 0.7500 0.5648 0.174 Uiso 1 2 calc RS T P C .
C52 C 0.1292(14) 0.7500 0.3421(11) 0.120(3) Uani 1 2 d S TU P . .
C53 C 0.1228(15) 0.7500 0.1710(12) 0.139(4) Uani 1 2 d DS TU P . .
H53 H 0.0874 0.7500 0.1112 0.167 Uiso 1 2 calc RS T P C .
C54 C 0.0823(16) 0.7500 0.4251(12) 0.130(4) Uani 1 2 d S TU P . .
C55 C 0.0819(14) 0.7500 0.2527(11) 0.127(3) Uani 1 2 d DS TU P . .
C56 C -0.0205(17) 0.7500 0.4138(16) 0.142(4) Uani 1 2 d S TU P . .
C57 C -0.0305(15) 0.7500 0.2421(14) 0.139(4) Uani 1 2 d DS TU P . .
C58 C -0.0642(17) 0.7500 0.4953(16) 0.163(5) Uani 1 2 d S TU P . .
H58 H -0.0282 0.7500 0.5548 0.196 Uiso 1 2 calc RS T P . .
C59 C -0.0669(17) 0.7500 0.3233(17) 0.152(4) Uani 1 2 d S TU P . .
C60 C -0.0725(16) 0.7500 0.1451(14) 0.167(5) Uani 1 2 d DS TU P . .
H60 H -0.0391 0.7500 0.0951 0.200 Uiso 1 2 calc RS T P . .
C61 C -0.168(2) 0.7500 0.484(2) 0.192(6) Uani 1 2 d S TU P . .
H61 H -0.2001 0.7500 0.5346 0.230 Uiso 1 2 calc RS T P C .
C62 C -0.1813(19) 0.7500 0.306(2) 0.174(5) Uani 1 2 d S TU P . .
C63 C -0.1777(17) 0.7500 0.1354(19) 0.188(6) Uani 1 2 d DS TU P . .
H63 H -0.2145 0.7500 0.0762 0.225 Uiso 1 2 calc RS T P C .
C64 C -0.211(2) 0.7500 0.395(2) 0.197(6) Uani 1 2 d S TU P B .
C65 C -0.219(2) 0.7500 0.214(2) 0.195(6) Uani 1 2 d S TU P . .
H65 H -0.2841 0.7500 0.2018 0.233 Uiso 1 2 calc RS T P . .
C66 C -0.337(3) 0.7500 0.387(4) 0.223(10) Uani 0.5 2 d S TU P B 1
H66A H -0.3596 0.7822 0.3494 0.268 Uiso 0.25 1 calc R . . B 1
H66B H -0.3596 0.7178 0.3494 0.268 Uiso 0.25 1 calc R . . B 1
C66A C 0.417(3) 0.7500 0.443(3) 0.22(2) Uani 0.5 2 d S TU P C 2
H66C H 0.4329 0.7175 0.4098 0.261 Uiso 0.25 1 calc R . . C 2
H66D H 0.4329 0.7825 0.4098 0.261 Uiso 0.25 1 calc R . . C 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
2 15 -19 0.0637
-16 0 -11 0.1203
3 -22 15 0.0942
-5 -20 17 0.1127
20 -2 -8 0.1090
2 12 19 0.0846
-10 17 16 0.1260
12 -17 -16 0.0932
0 -13 -19 0.0564
-20 6 5 0.1580
1 21 -16 0.0793
-8 22 -12 0.1237
-1 -32 8 0.1043
-17 -17 7 0.1379
0 33 4 0.1275
20 0 0 0.1079
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
C10 Au1 C1 176.4(2) . . ?
C1 N1 C2 121.5(4) . . ?
C1 N1 C23 110.4(3) . . ?
C23 N1 C2 127.8(4) . . ?
C1 N2 C6 120.6(4) . . ?
C1 N2 C22 111.1(4) . . ?
C22 N2 C6 128.3(4) . . ?
C21 N3 C21 108.8(5) 4_575 . ?
N1 C1 Au1 126.1(3) . . ?
N2 C1 Au1 128.0(3) . . ?
N2 C1 N1 105.8(4) . . ?
N1 C2 C3 112.6(4) . . ?
C4 C3 C2 113.3(5) . . ?
C5 C4 C3 114.8(6) . . ?
N2 C6 C7 112.3(4) . . ?
C8 C7 C6 112.8(5) . . ?
C9 C8 C7 114.1(7) . . ?
C11 C10 Au1 176.2(5) . . ?
C10 C11 C12 176.4(5) . . ?
C13 C12 C11 123.6(4) . . ?
C13 C12 C21 116.3(4) . . ?
C21 C12 C11 120.0(4) . . ?
C12 C13 C14 123.5(4) . . ?
C13 C14 C15 120.3(4) . . ?
C19 C14 C13 118.1(4) . . ?
C19 C14 C15 121.6(4) . . ?
C16 C15 C14 111.0(5) . . ?
C17 C15 C14 108.1(5) . . ?
C17 C15 C16 108.2(6) . . ?
C18 C15 C14 112.8(5) . . ?
C18 C15 C16 107.1(6) . . ?
C18 C15 C17 109.6(6) . . ?
C14 C19 C20 120.9(4) . . ?
C19 C20 C20 133.9(3) . 4_575 ?
C19 C20 C21 119.3(4) . . ?
C21 C20 C20 106.8(3) . 4_575 ?
N3 C21 C12 129.3(4) . . ?
N3 C21 C20 108.8(4) . . ?
C12 C21 C20 121.9(4) . . ?
N2 C22 C25 131.0(4) . . ?
C23 C22 N2 106.3(3) . . ?
C23 C22 C25 122.7(4) . . ?
N1 C23 C26 130.4(4) . . ?
C22 C23 N1 106.3(4) . . ?
C22 C23 C26 123.2(4) . . ?
C25 C24 C28 123.0(4) . . ?
C24 C25 C22 126.0(4) . . ?
C24 C25 C29 119.5(4) . . ?
C29 C25 C22 114.5(4) . . ?
C27 C26 C23 125.7(4) . . ?
C27 C26 C30 119.3(4) . . ?
C30 C26 C23 114.9(4) . . ?
C26 C27 C31 123.2(4) . . ?
C24 C28 C38 120.2(4) . . ?
C32 C28 C24 117.4(4) . . ?
C32 C28 C38 122.4(4) . . ?
C25 C29 C30 122.4(4) . . ?
C33 C29 C25 117.8(4) . . ?
C33 C29 C30 119.8(4) . . ?
C26 C30 C29 122.2(4) . . ?
C26 C30 C34 118.3(4) . . ?
C34 C30 C29 119.6(4) . . ?
C27 C31 C42 120.6(4) . . ?
C35 C31 C27 117.3(4) . . ?
C35 C31 C42 122.1(4) . . ?
C28 C32 C33 122.6(4) . . ?
C29 C33 C36 119.0(4) . . ?
C32 C33 C29 119.6(4) . . ?
C32 C33 C36 121.4(4) . . ?
C30 C34 C37 118.7(4) . . ?
C35 C34 C30 119.9(4) . . ?
C35 C34 C37 121.3(4) . . ?
C31 C35 C34 121.9(4) . . ?
C37 C36 C33 121.1(5) . . ?
C36 C37 C34 121.8(5) . . ?
C28 C38 C40 108.1(5) . . ?
C28 C38 C40A 106.3(7) . . ?
C28 C38 C41 111.8(6) . . ?
C39 C38 C28 109.1(6) . . ?
C39 C38 C40 109.2(8) . . ?
C39 C38 C41 109.6(9) . . ?
C39A C38 C28 113.4(8) . . ?
C39A C38 C40A 95.5(13) . . ?
C41 C38 C40 108.9(8) . . ?
C41A C38 C28 114.2(9) . . ?
C41A C38 C39A 120.9(13) . . ?
C41A C38 C40A 102.7(13) . . ?
C43 C42 C31 112.3(5) . . ?
C44 C42 C31 109.7(5) . . ?
C44 C42 C43 102.7(7) . . ?
C45 C42 C31 112.9(5) . . ?
C45 C42 C43 106.9(8) . . ?
C45 C42 C44 111.8(8) . . ?
C48 C46 C49 111(2) . . ?
C48 C46 C66A 133(2) . . ?
C49 C46 C66A 116(2) . . ?
C50 C47 C49 116.4(19) . . ?
C46 C48 C51 125.6(19) . . ?
C46 C49 C52 125.9(16) . . ?
C47 C49 C46 115.2(19) . . ?
C47 C49 C52 118.8(16) . . ?
C47 C50 C53 125.8(19) . . ?
C54 C51 C48 122.9(19) . . ?
C54 C52 C49 118.3(16) . . ?
C55 C52 C49 118.5(17) . . ?
C55 C52 C54 123(2) . . ?
C55 C53 C50 114.7(18) . . ?
C51 C54 C52 116(2) . . ?
C51 C54 C56 124(2) . . ?
C56 C54 C52 120.0(19) . . ?
C52 C55 C53 126(2) . . ?
C52 C55 C57 115.9(17) . . ?
C53 C55 C57 118.3(17) . . ?
C58 C56 C54 119(2) . . ?
C59 C56 C54 116(2) . . ?
C59 C56 C58 125(3) . . ?
C59 C57 C55 116.2(19) . . ?
C59 C57 C60 133(2) . . ?
C60 C57 C55 110.8(19) . . ?
C56 C58 C61 119(2) . . ?
C56 C59 C62 118(2) . . ?
C57 C59 C56 129(3) . . ?
C57 C59 C62 113(2) . . ?
C57 C60 C63 111(2) . . ?
C64 C61 C58 115(3) . . ?
C64 C62 C59 108(3) . . ?
C65 C62 C59 112(3) . . ?
C65 C62 C64 139(3) . . ?
C65 C63 C60 119(3) . . ?
C61 C64 C62 135(3) . . ?
C61 C64 C66 113(3) . . ?
C62 C64 C66 113(3) . . ?
C63 C65 C62 132(3) . . ?
O1 C66 C64 124(4) . . ?
O1A C66A C46 111(3) . . ?
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 C1 2.014(4) . ?
Au1 C10 1.970(4) . ?
N1 C1 1.357(6) . ?
N1 C2 1.469(6) . ?
N1 C23 1.398(5) . ?
N2 C1 1.348(6) . ?
N2 C6 1.481(6) . ?
N2 C22 1.390(5) . ?
N3 C21 1.384(5) 4_575 ?
N3 C21 1.384(5) . ?
C2 C3 1.523(7) . ?
C3 C4 1.517(8) . ?
C4 C5 1.477(10) . ?
C6 C7 1.523(7) . ?
C7 C8 1.514(8) . ?
C8 C9 1.424(11) . ?
C10 C11 1.214(6) . ?
C11 C12 1.437(6) . ?
C12 C13 1.392(6) . ?
C12 C21 1.395(6) . ?
C13 C14 1.408(6) . ?
C14 C15 1.539(6) . ?
C14 C19 1.378(7) . ?
C15 C16 1.524(8) . ?
C15 C17 1.506(9) . ?
C15 C18 1.494(8) . ?
C19 C20 1.395(6) . ?
C20 C20 1.439(9) 4_575 ?
C20 C21 1.406(5) . ?
C22 C23 1.373(6) . ?
C22 C25 1.452(5) . ?
C23 C26 1.446(6) . ?
C24 C25 1.385(6) . ?
C24 C28 1.395(6) . ?
C25 C29 1.427(6) . ?
C26 C27 1.385(6) . ?
C26 C30 1.417(6) . ?
C27 C31 1.402(6) . ?
C28 C32 1.374(7) . ?
C28 C38 1.526(7) . ?
C29 C30 1.431(6) . ?
C29 C33 1.422(6) . ?
C30 C34 1.420(6) . ?
C31 C35 1.379(7) . ?
C31 C42 1.536(7) . ?
C32 C33 1.404(7) . ?
C33 C36 1.428(7) . ?
C34 C35 1.408(7) . ?
C34 C37 1.430(7) . ?
C36 C37 1.346(8) . ?
C38 C39 1.500(13) . ?
C38 C39A 1.475(19) . ?
C38 C40 1.573(12) . ?
C38 C40A 1.625(19) . ?
C38 C41 1.548(13) . ?
C38 C41A 1.386(18) . ?
C42 C43 1.514(10) . ?
C42 C44 1.486(10) . ?
C42 C45 1.453(10) . ?
O1 C66 1.65(6) . ?
O1A C66A 1.51(4) . ?
C46 C48 1.40(2) . ?
C46 C49 1.46(2) . ?
C46 C66A 1.74(5) . ?
C47 C49 1.45(2) . ?
C47 C50 1.41(2) . ?
C48 C51 1.49(3) . ?
C49 C52 1.50(2) . ?
C50 C53 1.44(2) . ?
C51 C54 1.37(2) . ?
C52 C54 1.47(2) . ?
C52 C55 1.36(2) . ?
C53 C55 1.400(15) . ?
C54 C56 1.46(2) . ?
C55 C57 1.60(2) . ?
C56 C58 1.42(2) . ?
C56 C59 1.37(2) . ?
C57 C59 1.36(2) . ?
C57 C60 1.434(15) . ?
C58 C61 1.47(3) . ?
C59 C62 1.63(3) . ?
C60 C63 1.500(17) . ?
C61 C64 1.33(3) . ?
C62 C64 1.42(3) . ?
C62 C65 1.36(3) . ?
C63 C65 1.35(3) . ?
C64 C66 1.80(5) . ?
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
1.5008 15.0020 -18.5030 -0.6151 -0.7921 -0.1458
-15.5009 0.0011 -10.5001 -0.6285 -0.0394 -0.7757
3.4994 -22.0025 14.5030 0.3977 0.8170 0.4294
-4.5011 -20.0021 16.5035 0.4301 0.9088 0.0420
20.0015 -2.0005 -8.0016 -0.1758 -0.3690 0.9282
1.5000 11.9998 18.5005 0.9959 0.0879 0.0382
-10.0006 17.0007 16.0004 0.8303 0.0503 -0.5611
11.5007 -17.0008 -15.5004 -0.7925 -0.0577 0.6339
-0.5000 -12.9999 -18.5004 -0.9985 -0.0754 0.0182
-20.0014 6.0009 5.0009 0.0939 0.2048 -0.9778
1.0009 21.0023 -16.0033 -0.4310 -0.8799 -0.2142
-7.9998 22.0025 -12.0026 -0.3328 -0.7076 -0.6311
-0.5009 -32.0026 7.5035 -0.0853 0.9606 0.3034
-17.0018 -17.0009 7.0030 -0.0839 0.7804 -0.6156
0.0007 33.0021 3.9974 0.6059 -0.7288 -0.2876
20.0014 -0.0008 -0.0010 0.2068 -0.2442 0.9436
