#------------------------------------------------------------------------------
#$Date: 2023-08-05 11:33:58 +0300 (Sat, 05 Aug 2023) $
#$Revision: 285461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569289.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_1569289
loop_
_publ_author_name
'Ma, Xinyuan'
'Voloshkin, Vladislav A.'
'Martynova, Ekaterina A.'
'Beliš, Marek'
'Peng, Min'
'Villa, Marco'
'Tzouras, Nikolaos V.'
'Janssens, Wim'
'Van Hecke, Kristof'
'Ceroni, Paola'
'Nolan, Steven P.'
_publ_section_title
;
 Novel dinuclear NHC--gold(i)-amido complexes and their application in
 energy transfer photocatalysis
;
_journal_issue                   14
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4168
_journal_page_last               4175
_journal_paper_doi               10.1039/D3CY00716B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C62 H62 Au2 N6, 1[C4H8O]'
_chemical_formula_sum            'C66 H70 Au2 N6 O'
_chemical_formula_weight         1357.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-10-18 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.775(2)
_cell_angle_beta                 95.912(2)
_cell_angle_gamma                101.539(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4705(2)
_cell_length_b                   14.3086(3)
_cell_length_c                   17.1528(3)
_cell_measurement_reflns_used    18849
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.7870
_cell_measurement_theta_min      2.6480
_cell_volume                     2875.84(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    1.00    --  -41.55 -38.00  90.00   99
  2  ω    -66.00  33.00   1.00    1.00    --  -41.55  38.00 -90.00   99
  3  ω    -38.00  83.00   1.00    1.00    --   41.55 -19.00 -60.00  121
  4  ω     27.00  98.00   1.00    1.00    --   41.55-125.00  60.00   71
  5  ω      6.00  82.00   1.00    1.00    --   41.55 -99.00-120.00   76
  6  ω     33.00 112.00   1.00    1.75    --  106.01-125.00 -30.00   79
  7  ω     23.00 107.00   1.00    1.75    --  106.01 -94.00  90.00   84
  8  ω     77.00 178.00   1.00    1.75    --  106.01  61.00-120.00  101
  9  ω    103.00 178.00   1.00    1.75    --  106.01  77.00-180.00   75
 10  ω     33.00 132.00   1.00    1.75    --  106.01 -45.00  90.00   99
 11  ω     53.00 178.00   1.00    1.75    --  106.01  15.00   0.00  125
 12  ω     34.00 135.00   1.00    1.75    --  106.01 -61.00-150.00  101
 13  ω     77.00 178.00   1.00    1.75    --  106.01  61.00  30.00  101
 14  ω     23.00 107.00   1.00    1.75    --  106.01 -94.00   0.00   84
 15  ω     23.00 107.00   1.00    1.75    --  106.01 -94.00-180.00   84
 16  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00-150.00  101
 17  ω    -87.00  -6.00   1.00    1.00    --  -41.55 125.00  60.00   81
 18  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00 -60.00  101
 19  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00  30.00  101
 20  ω     13.00 114.00   1.00    1.00    --   41.55  57.00-150.00  101
 21  ω     80.00 178.00   1.00    1.75    --  106.01  45.00-180.00   98
 22  ω     77.00 178.00   1.00    1.75    --  106.01  61.00 -30.00  101
 23  ω     78.00 178.00   1.00    1.75    --  106.01  30.00 120.00  100
 24  ω     77.00 178.00   1.00    1.75    --  106.01  61.00   0.00  101
 25  ω     77.00 128.00   1.00    1.75    --  106.01  61.00-150.00   51
 26  ω     87.00 101.00   1.00    1.75    --  106.01  61.00  60.00   14
 27  ω    110.00 122.00   1.00    1.75    --  106.01  61.00 -90.00   12
 28  ω     80.00 178.00   1.00    1.75    --  106.01  45.00 120.00   98
 29  ω     77.00 178.00   1.00    1.75    --  106.01  61.00 -60.00  101
 30  ω     80.00 178.00   1.00    1.75    --  106.01  45.00 150.00   98
 31  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00 -30.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370899000
_diffrn_orient_matrix_UB_12      -0.1063684000
_diffrn_orient_matrix_UB_13      -0.0554488000
_diffrn_orient_matrix_UB_21      0.0241896000
_diffrn_orient_matrix_UB_22      0.0389710000
_diffrn_orient_matrix_UB_23      -0.0742355000
_diffrn_orient_matrix_UB_31      0.1197710000
_diffrn_orient_matrix_UB_32      -0.0125635000
_diffrn_orient_matrix_UB_33      0.0136272000
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.860
_diffrn_reflns_theta_min         2.686
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.814
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_preparation       synthesis
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.058
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+4.6589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8722
_reflns_number_total             11431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00716b2.cif
_cod_data_source_block           xm_483_a_2
_cod_depositor_comments
'Adding full bibliography for 1569289--1569290.cif.'
_cod_database_code               1569289
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C66 H70 Au2 N6 O'
_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.
;
_shelx_estimated_absorpt_t_max   0.757
_shelx_estimated_absorpt_t_min   0.071
_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 Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C45(H45), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C21(H21), C29(H29), C30(H30), C32(H32), C33(H33),
  C36(H36), C37(H37), C41(H41), C42(H42), C43(H43), C52(H52), C53(H53),
 C54(H54), C55(H55), C59(H59), C60(H60), C61(H61), C62(H62)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 40 electrons were 
found in a volume of 170Å³ in 2 voids per Assymetric 
Unit. This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2022-03-04
_olex2_exptl_crystal_mounting_method 'Mounted on a LithoLoop'
_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 1.396
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.54132(2) 0.28937(2) 0.23142(2) 0.03547(7) Uani 1 1 d . . . . .
Au2 Au 0.92322(2) 0.67274(2) 0.71673(2) 0.03513(7) Uani 1 1 d . . . . .
C1 C 0.3268(6) -0.0949(5) 0.2559(5) 0.0598(19) Uani 1 1 d . . . . .
H1 H 0.289321 -0.162156 0.247058 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3706(6) -0.0386(5) 0.3333(5) 0.0566(18) Uani 1 1 d . . . . .
H2 H 0.362307 -0.065679 0.378450 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4280(5) 0.0598(5) 0.3448(4) 0.0443(15) Uani 1 1 d . . . . .
C4 C 0.4364(5) 0.1038(5) 0.2768(4) 0.0423(15) Uani 1 1 d . . . . .
C5 C 0.3915(5) 0.0447(5) 0.1994(4) 0.0511(17) Uani 1 1 d . . . . .
H5 H 0.397685 0.070799 0.153684 0.061 Uiso 1 1 calc R U . . .
C6 C 0.3367(6) -0.0541(5) 0.1891(5) 0.0573(19) Uani 1 1 d . . . . .
H6 H 0.305531 -0.094391 0.135929 0.069 Uiso 1 1 calc R U . . .
C7 C 0.4855(5) 0.1386(5) 0.4148(4) 0.0402(14) Uani 1 1 d . . . . .
C8 C 0.5042(5) 0.1466(5) 0.4989(4) 0.0515(17) Uani 1 1 d . . . . .
H8 H 0.474824 0.092673 0.519648 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5666(6) 0.2351(6) 0.5504(4) 0.0558(19) Uani 1 1 d . . . . .
H9 H 0.580808 0.241428 0.607156 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6090(6) 0.3155(5) 0.5203(4) 0.0492(16) Uani 1 1 d . . . . .
H10 H 0.652193 0.375116 0.556761 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5886(5) 0.3092(5) 0.4376(4) 0.0434(15) Uani 1 1 d . . . . .
H11 H 0.616199 0.364073 0.417284 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5267(5) 0.2201(5) 0.3854(4) 0.0387(13) Uani 1 1 d . . . . .
C13 C 0.5954(5) 0.3867(4) 0.1700(3) 0.0362(13) Uani 1 1 d . . . . .
C14 C 0.7068(5) 0.5135(4) 0.1418(3) 0.0379(13) Uani 1 1 d . . . . .
H14 H 0.770002 0.564711 0.144794 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6107(4) 0.4905(4) 0.0898(3) 0.0346(12) Uani 1 1 d . . . . .
H15 H 0.592932 0.522034 0.048896 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2043(5) 0.3034(5) 0.0163(4) 0.0479(16) Uani 1 1 d . . . . .
H16 H 0.127423 0.277948 -0.003703 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2385(5) 0.3854(5) 0.0823(4) 0.0437(15) Uani 1 1 d . . . . .
H17 H 0.185371 0.416427 0.106988 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3513(5) 0.4226(4) 0.1126(3) 0.0372(13) Uani 1 1 d . . . . .
C19 C 0.4254(4) 0.3734(4) 0.0749(3) 0.0338(12) Uani 1 1 d . . . . .
C20 C 0.3933(5) 0.2918(4) 0.0076(4) 0.0397(14) Uani 1 1 d . . . . .
C21 C 0.2804(5) 0.2581(5) -0.0210(4) 0.0496(17) Uani 1 1 d . . . . .
H21 H 0.255030 0.202841 -0.067110 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3882(5) 0.5136(5) 0.1849(3) 0.0385(13) Uani 1 1 d . . . . .
H22 H 0.470630 0.535778 0.191036 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3398(5) 0.5992(5) 0.1729(4) 0.0485(16) Uani 1 1 d . . . . .
H23A H 0.356355 0.613358 0.121657 0.073 Uiso 1 1 calc R U . . .
H23B H 0.372474 0.657881 0.218096 0.073 Uiso 1 1 calc R U . . .
H23C H 0.259319 0.581747 0.171040 0.073 Uiso 1 1 calc R U . . .
C24 C 0.3612(5) 0.4857(5) 0.2628(3) 0.0453(15) Uani 1 1 d . . . . .
H24A H 0.280722 0.463649 0.258765 0.068 Uiso 1 1 calc R U . . .
H24B H 0.389251 0.543527 0.309553 0.068 Uiso 1 1 calc R U . . .
H24C H 0.396359 0.432226 0.269780 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4763(5) 0.2394(5) -0.0330(4) 0.0468(15) Uani 1 1 d . . . . .
H25 H 0.550722 0.286426 -0.017170 0.056 Uiso 1 1 calc R U . . .
C26 C 0.4482(6) 0.2103(5) -0.1262(4) 0.0570(19) Uani 1 1 d . . . . .
H26A H 0.379862 0.158127 -0.143749 0.086 Uiso 1 1 calc R U . . .
H26B H 0.509037 0.186030 -0.149730 0.086 Uiso 1 1 calc R U . . .
H26C H 0.437915 0.268217 -0.144505 0.086 Uiso 1 1 calc R U . . .
C27 C 0.4843(7) 0.1480(5) -0.0023(5) 0.063(2) Uani 1 1 d . . . . .
H27A H 0.510645 0.168829 0.056421 0.095 Uiso 1 1 calc R U . . .
H27B H 0.536265 0.114388 -0.030166 0.095 Uiso 1 1 calc R U . . .
H27C H 0.410971 0.102696 -0.013511 0.095 Uiso 1 1 calc R U . . .
C28 C 0.7779(4) 0.4530(5) 0.2594(3) 0.0376(13) Uani 1 1 d . . . . .
H28A H 0.852067 0.486507 0.251680 0.045 Uiso 1 1 calc R U . . .
H28B H 0.780556 0.384574 0.260393 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6592(4) 0.5428(4) 0.3496(3) 0.0371(13) Uani 1 1 d . . . . .
H29 H 0.605786 0.534054 0.303244 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6422(5) 0.5916(4) 0.4254(3) 0.0359(13) Uani 1 1 d . . . . .
H30 H 0.577280 0.616198 0.430523 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7180(5) 0.6050(4) 0.4937(3) 0.0348(13) Uani 1 1 d . . . . .
C32 C 0.8118(5) 0.5682(5) 0.4847(4) 0.0414(14) Uani 1 1 d . . . . .
H32 H 0.864542 0.576278 0.531309 0.050 Uiso 1 1 calc R U . . .
C33 C 0.8304(5) 0.5198(4) 0.4089(3) 0.0380(13) Uani 1 1 d . . . . .
H33 H 0.895700 0.495720 0.403823 0.046 Uiso 1 1 calc R U . . .
C34 C 0.7534(4) 0.5065(4) 0.3405(3) 0.0332(12) Uani 1 1 d . . . . .
C35 C 0.7008(5) 0.6621(4) 0.5756(3) 0.0408(14) Uani 1 1 d . . . . .
H35A H 0.626244 0.676297 0.570866 0.049 Uiso 1 1 calc R U . . .
H35B H 0.704112 0.621131 0.614476 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7859(6) 0.8403(5) 0.5819(4) 0.0515(17) Uani 1 1 d . . . . .
H36 H 0.730245 0.850935 0.545045 0.062 Uiso 1 1 calc R U . . .
C37 C 0.8813(5) 0.9050(5) 0.6198(4) 0.0528(18) Uani 1 1 d . . . . .
H37 H 0.905793 0.970422 0.615109 0.063 Uiso 1 1 calc R U . . .
C38 C 0.8774(4) 0.7663(4) 0.6590(3) 0.0355(13) Uani 1 1 d . . . . .
C39 C 1.0449(5) 0.8960(4) 0.7162(4) 0.0453(16) Uani 1 1 d . . . . .
C40 C 1.0508(6) 0.9471(5) 0.7979(4) 0.0528(18) Uani 1 1 d . . . . .
C41 C 1.1569(7) 0.9714(5) 0.8468(5) 0.065(2) Uani 1 1 d . . . . .
H41 H 1.166765 1.006421 0.902527 0.078 Uiso 1 1 calc R U . . .
C42 C 1.2447(6) 0.9442(5) 0.8133(5) 0.063(2) Uani 1 1 d . . . . .
H42 H 1.313673 0.957670 0.847814 0.076 Uiso 1 1 calc R U . . .
C43 C 1.2383(6) 0.8992(5) 0.7334(5) 0.059(2) Uani 1 1 d . . . . .
H43 H 1.302634 0.884850 0.712697 0.071 Uiso 1 1 calc R U . . .
C44 C 1.1368(5) 0.8737(5) 0.6814(5) 0.0518(18) Uani 1 1 d . . . . .
C45 C 0.9506(6) 0.9736(6) 0.8319(4) 0.062(2) Uani 1 1 d . . . . .
H45 H 0.890811 0.962316 0.784792 0.075 Uiso 1 1 calc R U . . .
C46 C 0.9069(7) 0.9089(6) 0.8847(5) 0.078(3) Uani 1 1 d . . . . .
H46A H 0.886487 0.839593 0.852813 0.117 Uiso 1 1 calc R U . . .
H46B H 0.841466 0.928069 0.904715 0.117 Uiso 1 1 calc R U . . .
H46C H 0.964293 0.917097 0.930940 0.117 Uiso 1 1 calc R U . . .
C47 C 0.9774(8) 1.0843(6) 0.8768(5) 0.079(3) Uani 1 1 d . . . . .
H47A H 1.033897 1.097556 0.924663 0.118 Uiso 1 1 calc R U . . .
H47B H 0.910047 1.102439 0.893936 0.118 Uiso 1 1 calc R U . . .
H47C H 1.005291 1.123554 0.840333 0.118 Uiso 1 1 calc R U . . .
C48 C 1.1274(6) 0.8239(6) 0.5918(5) 0.064(2) Uani 1 1 d . . . . .
H48 H 1.051564 0.821952 0.565029 0.076 Uiso 1 1 calc R U . . .
C49 C 1.2117(7) 0.8837(7) 0.5523(6) 0.079(3) Uani 1 1 d . . . . .
H49A H 1.202805 0.951903 0.562928 0.118 Uiso 1 1 calc R U . . .
H49B H 1.199174 0.853662 0.493548 0.118 Uiso 1 1 calc R U . . .
H49C H 1.287009 0.883765 0.575354 0.118 Uiso 1 1 calc R U . . .
C50 C 1.1380(7) 0.7175(6) 0.5804(5) 0.075(2) Uani 1 1 d . . . . .
H50A H 1.207470 0.716681 0.612357 0.113 Uiso 1 1 calc R U . . .
H50B H 1.137887 0.687277 0.522805 0.113 Uiso 1 1 calc R U . . .
H50C H 1.075351 0.680016 0.598830 0.113 Uiso 1 1 calc R U . . .
C51 C 1.0420(5) 0.6269(5) 0.8587(3) 0.0376(13) Uani 1 1 d . . . . .
C52 C 1.0975(5) 0.7258(5) 0.8950(4) 0.0447(15) Uani 1 1 d . . . . .
H52 H 1.089904 0.776145 0.868884 0.054 Uiso 1 1 calc R U . . .
C53 C 1.1633(6) 0.7478(5) 0.9694(4) 0.0524(17) Uani 1 1 d . . . . .
H53 H 1.201830 0.814289 0.994567 0.063 Uiso 1 1 calc R U . . .
C54 C 1.1747(6) 0.6743(6) 1.0090(4) 0.0517(17) Uani 1 1 d . . . . .
H54 H 1.219750 0.691683 1.060849 0.062 Uiso 1 1 calc R U . . .
C55 C 1.1211(5) 0.5770(6) 0.9732(4) 0.0507(17) Uani 1 1 d . . . . .
H55 H 1.128632 0.527338 1.000266 0.061 Uiso 1 1 calc R U . . .
C56 C 1.0550(5) 0.5517(5) 0.8962(4) 0.0413(14) Uani 1 1 d . . . . .
C57 C 0.9464(4) 0.4885(4) 0.7690(3) 0.0289(11) Uani 1 1 d . . . . .
C58 C 0.9943(5) 0.4603(5) 0.8387(4) 0.0405(14) Uani 1 1 d . . . . .
C59 C 0.9797(5) 0.3596(5) 0.8376(4) 0.0502(16) Uani 1 1 d . . . . .
H59 H 1.010016 0.340224 0.882740 0.060 Uiso 1 1 calc R U . . .
C60 C 0.9197(6) 0.2901(6) 0.7684(5) 0.0563(18) Uani 1 1 d . . . . .
H60 H 0.909949 0.221833 0.766181 0.068 Uiso 1 1 calc R U . . .
C61 C 0.8732(5) 0.3168(5) 0.7020(4) 0.0524(17) Uani 1 1 d . . . . .
H61 H 0.830656 0.266920 0.656202 0.063 Uiso 1 1 calc R U . . .
C62 C 0.8885(5) 0.4158(5) 0.7021(4) 0.0429(14) Uani 1 1 d . . . . .
H62 H 0.858843 0.433178 0.655675 0.052 Uiso 1 1 calc R U . . .
N1 N 0.9368(4) 0.8582(4) 0.6667(3) 0.0402(12) Uani 1 1 d . . . . .
N2 N 0.7848(4) 0.7556(4) 0.6071(3) 0.0403(12) Uani 1 1 d . . . . .
N3 N 0.9755(4) 0.5874(4) 0.7827(3) 0.0375(11) Uani 1 1 d . . . . .
N4 N 0.6958(4) 0.4490(4) 0.1895(3) 0.0352(11) Uani 1 1 d . . . . .
N5 N 0.5434(4) 0.4119(3) 0.1080(3) 0.0333(10) Uani 1 1 d . . . . .
N6 N 0.4947(4) 0.1962(3) 0.3015(3) 0.0374(11) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
0 -8 7 0.0370
1 8 -7 0.0132
1 8 3 0.0033
0 -2 -10 0.0116
-8 4 1 0.3123
1 2 10 0.0100
8 -2 -1 0.2447
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
C13 Au1 N6 175.7(2) . . ?
C38 Au2 N3 175.4(2) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.6(7) . . ?
C6 C1 H1 119.7 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(7) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 C7 134.3(7) . . ?
C7 C3 C4 104.5(5) . . ?
C5 C4 C3 118.4(6) . . ?
N6 C4 C3 110.7(5) . . ?
N6 C4 C5 130.7(6) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.5(6) . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C3 133.7(6) . . ?
C12 C7 C3 106.3(5) . . ?
C12 C7 C8 120.0(6) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.4(7) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.1(6) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.1(7) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C7 121.4(6) . . ?
N6 C12 C7 109.8(5) . . ?
N6 C12 C11 128.8(6) . . ?
N4 C13 Au1 123.9(4) . . ?
N4 C13 N5 104.9(5) . . ?
N5 C13 Au1 131.1(4) . . ?
C15 C14 H14 126.6 . . ?
C15 C14 N4 106.8(5) . . ?
N4 C14 H14 126.6 . . ?
C14 C15 H15 126.9 . . ?
C14 C15 N5 106.1(5) . . ?
N5 C15 H15 126.9 . . ?
C17 C16 H16 119.6 . . ?
C21 C16 H16 119.6 . . ?
C21 C16 C17 120.8(6) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C22 119.5(5) . . ?
C19 C18 C17 117.6(5) . . ?
C19 C18 C22 122.9(5) . . ?
C18 C19 N5 117.2(5) . . ?
C20 C19 C18 123.5(5) . . ?
C20 C19 N5 119.2(5) . . ?
C19 C20 C25 122.5(5) . . ?
C21 C20 C19 116.7(6) . . ?
C21 C20 C25 120.7(6) . . ?
C16 C21 C20 121.3(6) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C18 C22 H22 107.4 . . ?
C18 C22 C24 109.8(5) . . ?
C23 C22 C18 112.8(5) . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 111.8(5) . . ?
C24 C22 H22 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25 107.7 . . ?
C20 C25 C26 112.2(6) . . ?
C20 C25 C27 110.7(6) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.5(6) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H28A C28 H28B 107.7 . . ?
C34 C28 H28A 108.8 . . ?
C34 C28 H28B 108.8 . . ?
N4 C28 H28A 108.8 . . ?
N4 C28 H28B 108.8 . . ?
N4 C28 C34 113.7(5) . . ?
C30 C29 H29 119.7 . . ?
C30 C29 C34 120.7(5) . . ?
C34 C29 H29 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 118.4(5) . . ?
C30 C31 C35 120.4(5) . . ?
C32 C31 C35 121.1(5) . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.2(5) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(5) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C28 123.6(5) . . ?
C29 C34 C33 118.8(5) . . ?
C33 C34 C28 117.6(5) . . ?
C31 C35 H35A 109.3 . . ?
C31 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
N2 C35 C31 111.8(5) . . ?
N2 C35 H35A 109.3 . . ?
N2 C35 H35B 109.3 . . ?
C37 C36 H36 126.8 . . ?
C37 C36 N2 106.5(6) . . ?
N2 C36 H36 126.8 . . ?
C36 C37 H37 126.6 . . ?
C36 C37 N1 106.9(6) . . ?
N1 C37 H37 126.6 . . ?
N1 C38 Au2 124.6(4) . . ?
N2 C38 Au2 129.9(5) . . ?
N2 C38 N1 105.4(5) . . ?
C40 C39 N1 118.0(6) . . ?
C44 C39 C40 123.9(6) . . ?
C44 C39 N1 118.0(6) . . ?
C39 C40 C41 115.8(7) . . ?
C39 C40 C45 122.1(6) . . ?
C41 C40 C45 122.1(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 118.3 . . ?
C43 C42 C41 123.4(7) . . ?
C43 C42 H42 118.3 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C48 121.9(6) . . ?
C43 C44 C39 117.0(7) . . ?
C43 C44 C48 121.1(7) . . ?
C40 C45 H45 107.4 . . ?
C40 C45 C47 110.0(7) . . ?
C46 C45 C40 112.3(7) . . ?
C46 C45 H45 107.4 . . ?
C46 C45 C47 112.2(7) . . ?
C47 C45 H45 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48 107.6 . . ?
C44 C48 C49 111.0(7) . . ?
C44 C48 C50 109.9(7) . . ?
C49 C48 H48 107.6 . . ?
C50 C48 H48 107.6 . . ?
C50 C48 C49 112.9(7) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 121.1(5) . . ?
N3 C51 C52 128.0(6) . . ?
N3 C51 C56 110.8(5) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 C51 118.2(7) . . ?
C53 C52 H52 120.9 . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6(7) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(7) . . ?
C56 C55 H55 120.3 . . ?
C51 C56 C55 119.2(6) . . ?
C51 C56 C58 105.5(5) . . ?
C55 C56 C58 135.2(7) . . ?
C62 C57 C58 119.1(5) . . ?
N3 C57 C58 109.4(5) . . ?
N3 C57 C62 131.3(6) . . ?
C56 C58 C57 105.9(5) . . ?
C59 C58 C56 133.7(6) . . ?
C59 C58 C57 120.3(6) . . ?
C58 C59 H59 121.2 . . ?
C60 C59 C58 117.6(6) . . ?
C60 C59 H59 121.2 . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.2(7) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.5(6) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 120.2(6) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C37 N1 C39 127.8(5) . . ?
C38 N1 C37 110.4(5) . . ?
C38 N1 C39 121.8(5) . . ?
C36 N2 C35 125.4(5) . . ?
C38 N2 C35 123.6(5) . . ?
C38 N2 C36 110.7(5) . . ?
C51 N3 Au2 122.3(4) . . ?
C57 N3 Au2 128.9(4) . . ?
C57 N3 C51 108.4(5) . . ?
C13 N4 C14 111.3(5) . . ?
C13 N4 C28 123.3(5) . . ?
C14 N4 C28 125.0(5) . . ?
C13 N5 C15 110.8(4) . . ?
C13 N5 C19 124.0(5) . . ?
C15 N5 C19 124.3(5) . . ?
C4 N6 Au1 127.5(4) . . ?
C4 N6 C12 108.6(5) . . ?
C12 N6 Au1 123.9(4) . . ?
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 C13 1.993(6) . ?
Au1 N6 2.039(5) . ?
Au2 C38 1.980(6) . ?
Au2 N3 2.006(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(10) . ?
C1 C6 1.410(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.404(9) . ?
C3 C4 1.454(9) . ?
C3 C7 1.443(9) . ?
C4 C5 1.382(9) . ?
C4 N6 1.320(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(9) . ?
C7 C12 1.404(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(9) . ?
C12 N6 1.393(7) . ?
C13 N4 1.341(7) . ?
C13 N5 1.348(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.351(8) . ?
C14 N4 1.368(7) . ?
C15 H15 0.9500 . ?
C15 N5 1.382(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(9) . ?
C16 C21 1.379(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(8) . ?
C18 C19 1.391(8) . ?
C18 C22 1.524(8) . ?
C19 C20 1.390(8) . ?
C19 N5 1.465(7) . ?
C20 C21 1.389(8) . ?
C20 C25 1.526(9) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.516(9) . ?
C22 C24 1.532(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.536(9) . ?
C25 C27 1.538(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C34 1.513(8) . ?
C28 N4 1.477(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(8) . ?
C29 C34 1.384(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(7) . ?
C31 C32 1.384(8) . ?
C31 C35 1.508(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 N2 1.469(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.344(9) . ?
C36 N2 1.379(8) . ?
C37 H37 0.9500 . ?
C37 N1 1.379(8) . ?
C38 N1 1.343(8) . ?
C38 N2 1.342(7) . ?
C39 C40 1.405(9) . ?
C39 C44 1.403(10) . ?
C39 N1 1.444(7) . ?
C40 C41 1.422(9) . ?
C40 C45 1.511(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.369(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.355(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(9) . ?
C44 C48 1.513(10) . ?
C45 H45 1.0000 . ?
C45 C46 1.508(11) . ?
C45 C47 1.539(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 1.0000 . ?
C48 C49 1.537(11) . ?
C48 C50 1.522(10) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.403(9) . ?
C51 C56 1.405(9) . ?
C51 N3 1.395(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.404(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(8) . ?
C56 C58 1.446(8) . ?
C57 C58 1.458(8) . ?
C57 C62 1.372(8) . ?
C57 N3 1.345(7) . ?
C58 C59 1.412(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.394(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(9) . ?
C62 H62 0.9500 . ?
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 C13 N4 C14 -174.3(4) . . . . ?
Au1 C13 N4 C28 -0.4(8) . . . . ?
Au1 C13 N5 C15 174.0(4) . . . . ?
Au1 C13 N5 C19 4.3(8) . . . . ?
Au2 C38 N1 C37 -178.8(4) . . . . ?
Au2 C38 N1 C39 3.2(8) . . . . ?
Au2 C38 N2 C35 -7.1(8) . . . . ?
Au2 C38 N2 C36 179.1(5) . . . . ?
C1 C2 C3 C4 3.2(10) . . . . ?
C1 C2 C3 C7 -178.6(7) . . . . ?
C2 C1 C6 C5 0.1(12) . . . . ?
C2 C3 C4 C5 -3.4(10) . . . . ?
C2 C3 C4 N6 -179.4(6) . . . . ?
C2 C3 C7 C8 -1.2(13) . . . . ?
C2 C3 C7 C12 179.4(7) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
C3 C4 N6 Au1 175.5(4) . . . . ?
C3 C4 N6 C12 -0.9(7) . . . . ?
C3 C7 C8 C9 178.7(7) . . . . ?
C3 C7 C12 C11 -179.0(6) . . . . ?
C3 C7 C12 N6 1.7(7) . . . . ?
C4 C3 C7 C8 177.2(7) . . . . ?
C4 C3 C7 C12 -2.2(7) . . . . ?
C4 C5 C6 C1 -0.3(11) . . . . ?
C5 C4 N6 Au1 0.1(10) . . . . ?
C5 C4 N6 C12 -176.3(7) . . . . ?
C6 C1 C2 C3 -1.6(11) . . . . ?
C7 C3 C4 C5 177.9(6) . . . . ?
C7 C3 C4 N6 1.9(7) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
C7 C12 N6 Au1 -177.1(4) . . . . ?
C7 C12 N6 C4 -0.5(7) . . . . ?
C8 C7 C12 C11 1.5(9) . . . . ?
C8 C7 C12 N6 -177.7(5) . . . . ?
C8 C9 C10 C11 0.7(10) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C7 0.1(9) . . . . ?
C10 C11 C12 N6 179.2(6) . . . . ?
C11 C12 N6 Au1 3.8(9) . . . . ?
C11 C12 N6 C4 -179.7(6) . . . . ?
C12 C7 C8 C9 -1.9(10) . . . . ?
C14 C15 N5 C13 0.4(6) . . . . ?
C14 C15 N5 C19 170.0(5) . . . . ?
C15 C14 N4 C13 -0.8(7) . . . . ?
C15 C14 N4 C28 -174.6(5) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C16 C17 C18 C22 179.4(6) . . . . ?
C17 C16 C21 C20 1.5(11) . . . . ?
C17 C18 C19 C20 2.1(9) . . . . ?
C17 C18 C19 N5 -179.0(5) . . . . ?
C17 C18 C22 C23 -51.7(8) . . . . ?
C17 C18 C22 C24 73.6(7) . . . . ?
C18 C19 C20 C21 -1.4(9) . . . . ?
C18 C19 C20 C25 179.7(6) . . . . ?
C18 C19 N5 C13 86.2(7) . . . . ?
C18 C19 N5 C15 -82.1(7) . . . . ?
C19 C18 C22 C23 128.7(6) . . . . ?
C19 C18 C22 C24 -106.0(6) . . . . ?
C19 C20 C21 C16 -0.4(10) . . . . ?
C19 C20 C25 C26 -138.9(6) . . . . ?
C19 C20 C25 C27 97.2(7) . . . . ?
C20 C19 N5 C13 -94.9(7) . . . . ?
C20 C19 N5 C15 96.8(7) . . . . ?
C21 C16 C17 C18 -0.8(10) . . . . ?
C21 C20 C25 C26 42.3(9) . . . . ?
C21 C20 C25 C27 -81.7(7) . . . . ?
C22 C18 C19 C20 -178.3(6) . . . . ?
C22 C18 C19 N5 0.6(8) . . . . ?
C25 C20 C21 C16 178.5(6) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C29 C30 C31 C35 177.4(6) . . . . ?
C30 C29 C34 C28 -179.6(6) . . . . ?
C30 C29 C34 C33 0.1(9) . . . . ?
C30 C31 C32 C33 0.7(9) . . . . ?
C30 C31 C35 N2 -112.9(6) . . . . ?
C31 C32 C33 C34 -0.8(10) . . . . ?
C31 C35 N2 C36 77.1(7) . . . . ?
C31 C35 N2 C38 -95.8(7) . . . . ?
C32 C31 C35 N2 64.6(8) . . . . ?
C32 C33 C34 C28 -179.9(6) . . . . ?
C32 C33 C34 C29 0.4(9) . . . . ?
C34 C28 N4 C13 -77.1(7) . . . . ?
C34 C28 N4 C14 96.0(6) . . . . ?
C34 C29 C30 C31 -0.2(9) . . . . ?
C35 C31 C32 C33 -176.9(6) . . . . ?
C36 C37 N1 C38 -0.4(8) . . . . ?
C36 C37 N1 C39 177.5(6) . . . . ?
C37 C36 N2 C35 -174.2(6) . . . . ?
C37 C36 N2 C38 -0.5(8) . . . . ?
C39 C40 C41 C42 -0.5(11) . . . . ?
C39 C40 C45 C46 105.4(8) . . . . ?
C39 C40 C45 C47 -128.9(7) . . . . ?
C39 C44 C48 C49 126.4(7) . . . . ?
C39 C44 C48 C50 -108.0(8) . . . . ?
C40 C39 C44 C43 4.1(10) . . . . ?
C40 C39 C44 C48 -176.3(7) . . . . ?
C40 C39 N1 C37 90.8(9) . . . . ?
C40 C39 N1 C38 -91.5(7) . . . . ?
C40 C41 C42 C43 3.8(12) . . . . ?
C41 C40 C45 C46 -73.9(9) . . . . ?
C41 C40 C45 C47 51.7(10) . . . . ?
C41 C42 C43 C44 -3.2(12) . . . . ?
C42 C43 C44 C39 -0.7(11) . . . . ?
C42 C43 C44 C48 179.7(7) . . . . ?
C43 C44 C48 C49 -54.0(9) . . . . ?
C43 C44 C48 C50 71.6(9) . . . . ?
C44 C39 C40 C41 -3.5(11) . . . . ?
C44 C39 C40 C45 177.1(7) . . . . ?
C44 C39 N1 C37 -93.4(8) . . . . ?
C44 C39 N1 C38 84.2(8) . . . . ?
C45 C40 C41 C42 178.9(7) . . . . ?
C51 C52 C53 C54 -0.4(10) . . . . ?
C51 C56 C58 C57 -0.8(6) . . . . ?
C51 C56 C58 C59 176.1(7) . . . . ?
C52 C51 C56 C55 2.9(9) . . . . ?
C52 C51 C56 C58 -175.1(5) . . . . ?
C52 C51 N3 Au2 -11.7(8) . . . . ?
C52 C51 N3 C57 174.8(6) . . . . ?
C52 C53 C54 C55 1.1(11) . . . . ?
C53 C54 C55 C56 0.3(10) . . . . ?
C54 C55 C56 C51 -2.3(9) . . . . ?
C54 C55 C56 C58 174.9(7) . . . . ?
C55 C56 C58 C57 -178.2(7) . . . . ?
C55 C56 C58 C59 -1.4(13) . . . . ?
C56 C51 C52 C53 -1.5(9) . . . . ?
C56 C51 N3 Au2 172.5(4) . . . . ?
C56 C51 N3 C57 -1.0(6) . . . . ?
C56 C58 C59 C60 -176.0(7) . . . . ?
C57 C58 C59 C60 0.4(9) . . . . ?
C58 C57 C62 C61 1.9(9) . . . . ?
C58 C57 N3 Au2 -172.4(4) . . . . ?
C58 C57 N3 C51 0.4(6) . . . . ?
C58 C59 C60 C61 -0.9(10) . . . . ?
C59 C60 C61 C62 1.9(11) . . . . ?
C60 C61 C62 C57 -2.4(10) . . . . ?
C62 C57 C58 C56 176.4(5) . . . . ?
C62 C57 C58 C59 -0.9(8) . . . . ?
C62 C57 N3 Au2 11.9(9) . . . . ?
C62 C57 N3 C51 -175.2(6) . . . . ?
N1 C38 N2 C35 174.1(5) . . . . ?
N1 C38 N2 C36 0.3(7) . . . . ?
N1 C39 C40 C41 172.0(6) . . . . ?
N1 C39 C40 C45 -7.4(10) . . . . ?
N1 C39 C44 C43 -171.4(6) . . . . ?
N1 C39 C44 C48 8.2(10) . . . . ?
N2 C36 C37 N1 0.5(8) . . . . ?
N2 C38 N1 C37 0.1(7) . . . . ?
N2 C38 N1 C39 -177.9(5) . . . . ?
N3 C51 C52 C53 -176.9(6) . . . . ?
N3 C51 C56 C55 179.0(5) . . . . ?
N3 C51 C56 C58 1.1(7) . . . . ?
N3 C57 C58 C56 0.2(6) . . . . ?
N3 C57 C58 C59 -177.1(5) . . . . ?
N3 C57 C62 C61 177.1(6) . . . . ?
N4 C13 N5 C15 -0.9(6) . . . . ?
N4 C13 N5 C19 -170.5(5) . . . . ?
N4 C14 C15 N5 0.2(6) . . . . ?
N4 C28 C34 C29 4.1(8) . . . . ?
N4 C28 C34 C33 -175.6(5) . . . . ?
N5 C13 N4 C14 1.0(6) . . . . ?
N5 C13 N4 C28 174.9(5) . . . . ?
N5 C19 C20 C21 179.7(5) . . . . ?
N5 C19 C20 C25 0.8(9) . . . . ?
N6 C4 C5 C6 177.0(7) . . . . ?
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
0.0857 -8.2145 7.2769 0.4671 -0.8583 0.2126
0.7141 8.0244 -7.3093 -0.4747 0.8726 -0.1149
0.6061 7.7877 2.5365 -0.9915 0.1299 0.0093
-0.3441 -1.8643 -9.7448 0.7514 0.6424 -0.1506
-7.9417 3.5720 0.8026 -0.1299 -0.1125 -0.9851
0.5289 1.7817 9.7284 -0.7486 -0.6400 0.1735
8.0897 -2.1734 -0.9628 -0.0155 0.1825 0.9831
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 340.7 80.2 '2 THF'
2 0.299 0.240 0.194 17.3 0.0 ?
3 0.281 0.986 0.022 7.3 0.0 ?
4 0.701 0.760 0.806 17.3 0.0 ?
5 0.719 0.014 0.978 7.3 0.0 ?
