#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:47:06 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570861.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_1570861
loop_
_publ_author_name
'Eren, Noga'
'Fadaei-Tirani, Farzaneh'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 Molecular imine cages with π-basic Au₃(pyrazolate)
 faces.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              3539
_journal_page_last               3544
_journal_paper_doi               10.1039/d3sc06280e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C105 H132 Au6 N18, 4[CH2Cl2]'
_chemical_formula_sum            'C109 H140 Au6 Cl8 N18'
_chemical_formula_weight         3167.78
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-14 deposited with the CCDC.	2024-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.8137(12)
_cell_angle_beta                 107.0463(15)
_cell_angle_gamma                107.4465(15)
_cell_formula_units_Z            2
_cell_length_a                   15.6340(3)
_cell_length_b                   17.1978(2)
_cell_length_c                   25.4548(4)
_cell_measurement_reflns_used    32375
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.7530
_cell_measurement_theta_min      1.8320
_cell_volume                     6130.61(19)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -59.00   0.50    0.50    --  -74.75 144.00-159.67  110
  2  ω    -74.00 -40.00   0.50    0.50    --  -74.75 143.00 -20.04   68
  3  ω   -111.00 -36.00   0.50    0.50    --  -74.75 144.00  94.23  150
  4  ω   -113.00 -85.00   0.50    0.50    --  -74.75 143.00 151.47   56
  5  ω    -60.00 -34.00   0.50    0.50    --  -74.75 143.00 151.47   52
  6  ω    -74.00 -28.00   0.50    0.50    --  -69.26 125.00 150.00   92
  7  ω    -96.00 -29.00   0.50    0.50    --  -69.26 125.00  60.00  134
  8  ω    -79.00 -37.00   0.50    0.50    --  -74.75 143.00  16.07   84
  9  ω   -111.00 -85.00   0.50    0.50    --  -74.75 143.00  16.07   52
 10  ω   -112.00 -40.00   0.50    0.50    --  -74.75 142.00 -64.14  144
 11  ω    -96.00 -44.00   0.50    0.50    --  -69.26 125.00 -90.00  104
 12  ω    -72.00 -38.00   0.50    0.50    --  -69.26   0.00 150.00   68
 13  ω    -56.00 -29.00   0.50    0.50    --  -66.85   0.00  60.00   54
 14  ω   -112.00 -78.00   0.50    0.50    --  -66.85 -15.00-120.00   68
 15  ω    -65.00 -34.00   0.50    0.50    --  -69.26   0.00-150.00   62
 16  ω     37.00  96.00   0.50    0.50    --   66.10  15.00-120.00  118
 17  ω     42.00 115.00   0.50    0.50    --   69.46  15.00 -30.00  146
 18  ω     86.00 114.00   0.50    0.50    --   69.46  15.00  30.00   56
 19  ω     80.00 111.00   0.50    0.50    --   69.46  15.00  60.00   62
 20  ω     80.00 111.00   0.50    0.50    --   69.46  15.00 120.00   62
 21  ω     45.00  74.00   0.50    0.50    --   69.46  15.00 120.00   58
 22  ω     39.00  64.00   0.50    0.50    --   69.46  15.00  60.00   50
 23  ω     46.00  75.00   0.50    0.50    --   69.46  15.00  30.00   58
 24  ω     49.00 122.00   0.50    0.50    --   78.01  15.00  30.00  146
 25  ω     42.00 106.00   0.50    0.50    --   78.01   0.00 120.00  128
 26  ω     47.00 108.00   0.50    0.50    --   78.01  15.00 -30.00  122
 27  ω     54.00  79.00   0.50    0.50    --   78.01  15.00 -90.00   50
 28  ω     54.00 110.00   0.50    0.50    --   78.01  15.00-180.00  112
 29  ω     30.00  67.00   0.50    0.50    --   66.10 -95.00-120.00   74
 30  ω     61.00  96.00   0.50    0.50    --   69.46-125.00 -30.00   70
 31  ω     41.00  95.00   0.50    0.50    --   69.46-125.00  30.00  108
 32  ω     55.00 105.00   0.50    0.50    --   78.01-125.00 150.00  100
 33  ω     48.00  73.00   0.50    0.50    --   78.01-125.00  60.00   50
 34  ω     43.00  68.00   0.50    0.50    --   78.01-125.00   0.00   50
 35  ω     79.00 104.00   0.50    0.50    --   78.01-125.00   0.00   50
 36  ω     45.00 104.00   0.50    0.50    --   78.01-125.00 -30.00  118
 37  ω     44.00 105.00   0.50    0.50    --   78.01-125.00 -90.00  122
 38  ω     80.00 105.00   0.50    0.50    --   78.01-125.00-150.00   50
 39  ω     78.00 105.00   0.50    0.50    --   78.01-125.00-120.00   54
 40  ω     80.00 105.00   0.50    0.50    --   78.01-125.00  30.00   50
 41  ω     80.00 105.00   0.50    0.50    --   78.01-125.00  60.00   50
 42  ω     77.00 105.00   0.50    0.50    --   78.01-125.00  90.00   56
 43  ω     38.00  67.00   0.50    0.50    --   78.01-125.00  90.00   58
 44  ω     33.00  59.00   0.50    0.50    --   69.46 -95.00 150.00   52
 45  ω     46.00  73.00   0.50    0.50    --   66.10 -95.00  60.00   54
 46  ω     28.00  62.00   0.50    0.50    --   66.10 -95.00  30.00   68
 47  ω     32.00  57.00   0.50    0.50    --   69.46 -95.00 -30.00   50
 48  ω     38.00  63.00   0.50    0.50    --   69.46 -95.00 -90.00   50
 49  ω     38.00  64.00   0.50    0.50    --   66.10 -95.00-180.00   52
 50  ω     33.00  78.00   0.50    0.50    --   69.46 -95.00-150.00   90
 51  ω     34.00  72.00   0.50    0.50    --   66.10 -95.00  90.00   76
 52  ω     28.00  72.00   0.50    0.50    --   66.10 -95.00 150.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0322533000
_diffrn_orient_matrix_UB_12      0.0645627000
_diffrn_orient_matrix_UB_13      -0.0313735000
_diffrn_orient_matrix_UB_21      0.1043257000
_diffrn_orient_matrix_UB_22      0.0495537000
_diffrn_orient_matrix_UB_23      0.0078484000
_diffrn_orient_matrix_UB_31      -0.0095973000
_diffrn_orient_matrix_UB_32      -0.0501735000
_diffrn_orient_matrix_UB_33      -0.0557558000
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105980
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         1.848
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    15.148
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       prism
_exptl_crystal_F_000             3060
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.430
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         21590
_refine_ls_number_restraints     2281
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0446
_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)+(0.0639P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16251
_reflns_number_total             21590
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc06280e2.cif
_cod_data_source_block           ne02_16_cu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570859--1570865.cif.
;
_cod_original_cell_volume        6130.60(18)
_cod_database_code               1570861
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C109 H140 Au6 Cl8 N18'
_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   0.659
_shelx_estimated_absorpt_t_min   0.313
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
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: Au1A(0.87) Au1B(0.08) Au1C(0.05) Au2A(0.87) Au2B(0.08) Au2C(0.05)
 Au3A(0.87) Au3B(0.08) Au3C(0.05) Au4A(0.87) Au4B(0.08) Au4C(0.05) Au5A(0.87)
 Au5B(0.08) Au5C(0.05) Au6A(0.87) Au6B(0.08) Au6C(0.05)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C7(H7), C30(H30), C33(H33), C39(H39), C42(H42), C65(H65), C68(H68),
 C74(H74), C77(H77), C100(H100), C103(H103)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B)
5.c Me refined with riding coordinates:
 C43(H43A,H43B,H43C)
5.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C22(H22),
 C24(H24), C25(H25), C26(H26), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C55(H55), C57(H57), C58(H58), C59(H59), C61(H61), C81(H81), C83(H83),
 C84(H84), C85(H85), C86(H86), C90(H90), C92(H92), C94(H94), C95(H95), C96(H96)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C),
 C101(H10A,H10B,H10C), C102(H10D,H10E,H10F), C104(H10G,H10H,H10I), C105(H10J,
 H10K,H10L)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.685
_oxdiff_exptl_absorpt_empirical_full_min 0.455
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
Au1A Au 0.55024(4) 0.83868(3) 0.73358(2) 0.03546(17) Uani 0.87 1 d . U P A 1
Au1B Au 0.5206(6) 0.8223(5) 0.7425(4) 0.0534(18) Uani 0.08 1 d . U P A 2
Au1C Au 0.5906(7) 0.8480(6) 0.7255(4) 0.0405(19) Uani 0.05 1 d . U P A 3
Au2A Au 0.57995(4) 0.66453(4) 0.77237(2) 0.03853(17) Uani 0.87 1 d . U P A 1
Au2B Au 0.5404(6) 0.6473(5) 0.7806(3) 0.0623(18) Uani 0.08 1 d . U P A 2
Au2C Au 0.6156(8) 0.6709(8) 0.7647(5) 0.051(2) Uani 0.05 1 d . U P A 3
Au3A Au 0.45462(4) 0.66274(4) 0.63999(2) 0.0378(2) Uani 0.87 1 d . U P A 1
Au3B Au 0.4192(6) 0.6486(5) 0.6509(3) 0.0549(18) Uani 0.08 1 d . U P A 2
Au3C Au 0.4864(9) 0.6695(9) 0.6315(6) 0.044(2) Uani 0.05 1 d . U P A 3
Au4A Au 0.03356(4) 0.65322(3) 0.86506(2) 0.03738(13) Uani 0.87 1 d . U P B 1
Au4B Au -0.0139(5) 0.6386(4) 0.8669(3) 0.0558(15) Uani 0.08 1 d . U P B 2
Au4C Au 0.0575(8) 0.6581(6) 0.8449(4) 0.0565(18) Uani 0.05 1 d . U P B 3
Au5A Au 0.07743(4) 0.47566(3) 0.88255(2) 0.03880(14) Uani 0.87 1 d . U P B 1
Au5B Au 0.0304(5) 0.4637(4) 0.8879(2) 0.0492(14) Uani 0.08 1 d . U P B 2
Au5C Au 0.1071(8) 0.4834(6) 0.8646(4) 0.0552(18) Uani 0.05 1 d . U P B 3
Au6A Au -0.04580(8) 0.49422(5) 0.75724(2) 0.04584(17) Uani 0.87 1 d . U P B 1
Au6B Au -0.1028(4) 0.4765(3) 0.7599(2) 0.0487(12) Uani 0.08 1 d . U P B 2
Au6C Au -0.0467(16) 0.4894(11) 0.7412(5) 0.056(2) Uani 0.05 1 d . U P B 3
N1 N 0.6288(5) 0.8412(3) 0.8119(2) 0.0482(12) Uani 1 1 d . U . . .
N2 N 0.6326(5) 0.7690(4) 0.8286(2) 0.0492(13) Uani 1 1 d . U . . .
N3 N 0.5283(5) 0.5602(4) 0.7153(2) 0.0546(13) Uani 1 1 d . U . . .
N4 N 0.4779(5) 0.5597(4) 0.6612(2) 0.0534(13) Uani 1 1 d . U . . .
N5 N 0.4336(5) 0.7660(3) 0.6175(2) 0.0462(12) Uani 1 1 d . U . . .
N6 N 0.4714(4) 0.8368(3) 0.6568(2) 0.0412(11) Uani 1 1 d . U . . .
N7 N 0.1076(5) 0.6422(3) 0.9401(2) 0.0475(12) Uani 1 1 d . U . . .
N8 N 0.1218(5) 0.5683(4) 0.9479(2) 0.0502(13) Uani 1 1 d . U . . .
N9 N 0.0310(5) 0.3812(4) 0.8180(2) 0.0552(14) Uani 1 1 d . U . . .
N10 N -0.0150(5) 0.3906(4) 0.7661(2) 0.0523(13) Uani 1 1 d . U . . .
N11 N -0.0825(5) 0.5953(4) 0.7466(2) 0.0569(15) Uani 1 1 d . U . . .
N12 N -0.0461(5) 0.6615(4) 0.7901(2) 0.0526(12) Uani 1 1 d . U . . .
N13 N 0.7212(7) 0.9298(5) 1.1450(3) 0.090(2) Uani 1 1 d . U . . .
N14 N 0.5103(6) 0.7479(5) 1.1870(3) 0.0743(17) Uani 1 1 d . U . . .
N15 N 0.2660(6) 0.0595(4) 0.5968(3) 0.0634(16) Uani 1 1 d . U . . .
N16 N 0.0944(6) -0.0311(5) 0.6842(3) 0.0766(17) Uani 1 1 d . U . . .
N17 N 0.0603(5) 0.8161(4) 0.4329(3) 0.0569(14) Uani 1 1 d . U . . .
N18 N -0.1004(5) 0.8063(5) 0.5381(3) 0.0649(15) Uani 1 1 d . U . . .
C1 C 0.6724(6) 0.9033(5) 0.8569(3) 0.0514(14) Uani 1 1 d . U . . .
C2 C 0.7029(6) 0.8712(5) 0.9028(3) 0.0496(14) Uani 1 1 d . U . . .
C3 C 0.6775(6) 0.7862(5) 0.8844(3) 0.0503(14) Uani 1 1 d . U . . .
C4 C 0.6796(7) 0.9906(5) 0.8490(3) 0.0636(18) Uani 1 1 d . U . . .
H4 H 0.644374 0.987509 0.808758 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7806(8) 1.0454(6) 0.8609(4) 0.085(3) Uani 1 1 d . U . . .
H5A H 0.818486 1.047013 0.899450 0.127 Uiso 1 1 calc R U . . .
H5B H 0.782216 1.101680 0.855887 0.127 Uiso 1 1 calc R U . . .
H5C H 0.807114 1.023415 0.835009 0.127 Uiso 1 1 calc R U . . .
C6 C 0.6318(8) 1.0278(6) 0.8832(4) 0.081(3) Uani 1 1 d . U . . .
H6A H 0.565913 0.991086 0.874270 0.122 Uiso 1 1 calc R U . . .
H6B H 0.632496 1.082270 0.874397 0.122 Uiso 1 1 calc R U . . .
H6C H 0.666236 1.033979 0.923170 0.122 Uiso 1 1 calc R U . . .
C7 C 0.6881(6) 0.7149(5) 0.9142(3) 0.0576(17) Uani 1 1 d . U . . .
H7 H 0.689524 0.670397 0.886810 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7796(7) 0.7401(6) 0.9640(4) 0.083(3) Uani 1 1 d . U . . .
H8A H 0.834273 0.762496 0.951601 0.124 Uiso 1 1 calc R U . . .
H8B H 0.784391 0.691410 0.980530 0.124 Uiso 1 1 calc R U . . .
H8C H 0.779045 0.782474 0.992013 0.124 Uiso 1 1 calc R U . . .
C9 C 0.6022(7) 0.6794(5) 0.9319(4) 0.072(2) Uani 1 1 d . U . . .
H9A H 0.596374 0.723130 0.956482 0.108 Uiso 1 1 calc R U . . .
H9B H 0.609682 0.634382 0.951919 0.108 Uiso 1 1 calc R U . . .
H9C H 0.544748 0.657831 0.898667 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7540(7) 0.9142(5) 0.9632(3) 0.0538(15) Uani 1 1 d . U . . .
C11 C 0.7036(7) 0.9058(5) 0.9990(3) 0.0591(16) Uani 1 1 d . U . . .
H11 H 0.636466 0.879706 0.984282 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7466(7) 0.9337(6) 1.0561(3) 0.0681(17) Uani 1 1 d . U . . .
C13 C 0.8404(7) 0.9702(6) 1.0760(4) 0.074(2) Uani 1 1 d . U . . .
H13 H 0.870681 0.986900 1.115365 0.089 Uiso 1 1 calc R U . . .
C14 C 0.8964(8) 0.9851(6) 1.0420(4) 0.076(2) Uani 1 1 d . U . . .
H14 H 0.962849 1.014837 1.057141 0.091 Uiso 1 1 calc R U . . .
C15 C 0.8506(7) 0.9542(5) 0.9839(3) 0.0673(18) Uani 1 1 d . U . . .
H15 H 0.886599 0.961131 0.959308 0.081 Uiso 1 1 calc R U . . .
C16 C 0.6875(8) 0.9121(6) 1.0935(4) 0.0770(19) Uani 1 1 d . U . . .
H16 H 0.621058 0.883362 1.076632 0.092 Uiso 1 1 calc R U . . .
C17 C 0.6516(8) 0.8930(7) 1.1745(4) 0.092(2) Uani 1 1 d . U . . .
H17A H 0.585212 0.879581 1.149492 0.110 Uiso 1 1 calc R U . . .
H17B H 0.662630 0.932216 1.208547 0.110 Uiso 1 1 calc R U . . .
C18 C 0.6708(8) 0.8124(7) 1.1901(4) 0.088(2) Uani 1 1 d . U . . .
H18A H 0.655282 0.772282 1.155622 0.106 Uiso 1 1 calc R U . . .
H18B H 0.739001 0.826034 1.211900 0.106 Uiso 1 1 calc R U . . .
C19 C 0.6115(7) 0.7749(7) 1.2238(4) 0.083(2) Uani 1 1 d . U . . .
H19A H 0.627531 0.726816 1.236935 0.100 Uiso 1 1 calc R U . . .
H19B H 0.622838 0.816162 1.256916 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4538(7) 0.7598(5) 1.2101(3) 0.0638(17) Uani 1 1 d . U . . .
H20 H 0.477207 0.785679 1.248438 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3516(6) 0.7344(5) 1.1788(3) 0.0541(15) Uani 1 1 d . U . . .
C22 C 0.3153(6) 0.7072(4) 1.1205(3) 0.0514(15) Uani 1 1 d . U . . .
H22 H 0.357363 0.707463 1.100091 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2192(6) 0.6802(5) 1.0933(3) 0.0504(14) Uani 1 1 d . U . . .
C24 C 0.1605(7) 0.6823(5) 1.1238(3) 0.0600(17) Uani 1 1 d . U . . .
H24 H 0.093712 0.663827 1.104947 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1953(7) 0.7105(5) 1.1814(3) 0.0640(18) Uani 1 1 d . U . . .
H25 H 0.153898 0.712815 1.201893 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2912(7) 0.7346(5) 1.2072(3) 0.0621(17) Uani 1 1 d . U . . .
H26 H 0.316416 0.752288 1.246648 0.074 Uiso 1 1 calc R U . . .
C27 C 0.1777(6) 0.6492(4) 1.0307(3) 0.0494(14) Uani 1 1 d . U . . .
C28 C 0.1445(6) 0.6930(4) 0.9911(3) 0.0488(14) Uani 1 1 d . U . . .
C29 C 0.1626(6) 0.5730(5) 1.0036(3) 0.0553(15) Uani 1 1 d . U . . .
C30 C 0.1449(6) 0.7812(5) 0.9993(3) 0.0549(17) Uani 1 1 d . U . . .
H30 H 0.179663 0.805018 1.039984 0.066 Uiso 1 1 calc R U . . .
C31 C 0.2020(7) 0.8323(5) 0.9685(3) 0.069(2) Uani 1 1 d . U . . .
H31A H 0.266638 0.830070 0.980857 0.104 Uiso 1 1 calc R U . . .
H31B H 0.204783 0.889971 0.976189 0.104 Uiso 1 1 calc R U . . .
H31C H 0.171968 0.810331 0.928213 0.104 Uiso 1 1 calc R U . . .
C32 C 0.0458(7) 0.7855(5) 0.9876(3) 0.065(2) Uani 1 1 d . U . . .
H32A H 0.009023 0.764168 0.947780 0.098 Uiso 1 1 calc R U . . .
H32B H 0.050148 0.843275 0.997206 0.098 Uiso 1 1 calc R U . . .
H32C H 0.014063 0.751862 1.010106 0.098 Uiso 1 1 calc R U . . .
C33 C 0.1834(7) 0.4984(6) 1.0258(4) 0.0688(19) Uani 1 1 d . U . . .
H33 H 0.153669 0.461224 0.988153 0.083 Uiso 1 1 calc R U . . .
C34 C 0.2782(8) 0.5000(7) 1.0310(5) 0.114(3) Uani 1 1 d . U . . .
H34A H 0.290561 0.510228 0.996228 0.171 Uiso 1 1 calc R U . . .
H34B H 0.284100 0.446530 1.038463 0.171 Uiso 1 1 calc R U . . .
H34C H 0.324346 0.544356 1.062051 0.171 Uiso 1 1 calc R U . . .
C35 C 0.1167(9) 0.4523(7) 1.0475(5) 0.114(3) Uani 1 1 d . U . . .
H35A H 0.092541 0.489420 1.065641 0.171 Uiso 1 1 calc R U . . .
H35B H 0.146798 0.423588 1.075078 0.171 Uiso 1 1 calc R U . . .
H35C H 0.063848 0.411354 1.017195 0.171 Uiso 1 1 calc R U . . .
C36 C 0.5348(7) 0.4837(4) 0.7171(3) 0.0549(15) Uani 1 1 d . U . . .
C37 C 0.4866(6) 0.4339(4) 0.6657(3) 0.0522(14) Uani 1 1 d . U . . .
C38 C 0.4508(6) 0.4849(5) 0.6307(3) 0.0564(15) Uani 1 1 d . U . . .
C39 C 0.5903(7) 0.4616(5) 0.7693(3) 0.0629(18) Uani 1 1 d . U . . .
H39 H 0.582386 0.401698 0.759655 0.075 Uiso 1 1 calc R U . . .
C40 C 0.6948(7) 0.5083(6) 0.7901(4) 0.082(3) Uani 1 1 d . U . . .
H40A H 0.721133 0.500999 0.760306 0.124 Uiso 1 1 calc R U . . .
H40B H 0.725694 0.487195 0.822329 0.124 Uiso 1 1 calc R U . . .
H40C H 0.706077 0.567409 0.801438 0.124 Uiso 1 1 calc R U . . .
C41 C 0.5454(8) 0.4686(5) 0.8151(3) 0.079(2) Uani 1 1 d . U . . .
H41A H 0.574212 0.444760 0.846408 0.118 Uiso 1 1 calc R U . . .
H41B H 0.476760 0.438316 0.799718 0.118 Uiso 1 1 calc R U . . .
H41C H 0.556692 0.527139 0.828374 0.118 Uiso 1 1 calc R U . . .
C42 C 0.3925(7) 0.4679(5) 0.5697(3) 0.068(2) Uani 1 1 d . U . . .
H42 H 0.402120 0.522630 0.557329 0.082 Uiso 1 1 calc R U . . .
C43 C 0.2885(8) 0.4297(7) 0.5612(4) 0.116(4) Uani 1 1 d . U . . .
H43A H 0.251850 0.419123 0.521270 0.174 Uiso 1 1 calc R U . . .
H43B H 0.277151 0.377292 0.574969 0.174 Uiso 1 1 calc R U . . .
H43C H 0.268708 0.467783 0.581857 0.174 Uiso 1 1 calc R U . . .
C44 C 0.4234(9) 0.4148(6) 0.5330(4) 0.099(3) Uani 1 1 d . U . . .
H44A H 0.413178 0.359898 0.543331 0.149 Uiso 1 1 calc R U . . .
H44B H 0.491044 0.441565 0.538505 0.149 Uiso 1 1 calc R U . . .
H44C H 0.385846 0.408671 0.493658 0.149 Uiso 1 1 calc R U . . .
C45 C 0.4750(6) 0.3453(4) 0.6496(3) 0.0512(14) Uani 1 1 d . U . . .
C46 C 0.3890(6) 0.2841(4) 0.6414(3) 0.0527(15) Uani 1 1 d . U . . .
H46 H 0.338143 0.298605 0.647454 0.063 Uiso 1 1 calc R U . . .
C47 C 0.3764(6) 0.2005(5) 0.6242(3) 0.0538(15) Uani 1 1 d . U . . .
C48 C 0.4500(6) 0.1792(5) 0.6159(3) 0.0544(16) Uani 1 1 d . U . . .
H48 H 0.441025 0.122847 0.603147 0.065 Uiso 1 1 calc R U . . .
C49 C 0.5369(7) 0.2399(5) 0.6264(3) 0.0552(16) Uani 1 1 d . U . . .
H49 H 0.588887 0.225475 0.622016 0.066 Uiso 1 1 calc R U . . .
C50 C 0.5481(7) 0.3225(5) 0.6433(3) 0.0562(16) Uani 1 1 d . U . . .
H50 H 0.608303 0.364044 0.650679 0.067 Uiso 1 1 calc R U . . .
C51 C 0.2830(7) 0.1368(5) 0.6139(3) 0.0585(16) Uani 1 1 d . U . . .
H51 H 0.233517 0.153531 0.620072 0.070 Uiso 1 1 calc R U . . .
C52 C 0.1696(7) 0.0012(5) 0.5845(4) 0.0695(19) Uani 1 1 d . U . . .
H52A H 0.142626 -0.023412 0.544116 0.083 Uiso 1 1 calc R U . . .
H52B H 0.129199 0.031840 0.592857 0.083 Uiso 1 1 calc R U . . .
C53 C 0.1670(8) -0.0669(6) 0.6176(4) 0.0741(19) Uani 1 1 d . U . . .
H53A H 0.216172 -0.090559 0.614578 0.089 Uiso 1 1 calc R U . . .
H53B H 0.104301 -0.111481 0.600918 0.089 Uiso 1 1 calc R U . . .
C54 C 0.1837(7) -0.0391(6) 0.6797(4) 0.0771(19) Uani 1 1 d . U . . .
H54A H 0.201017 -0.080493 0.701390 0.092 Uiso 1 1 calc R U . . .
H54B H 0.236189 0.014864 0.694722 0.092 Uiso 1 1 calc R U . . .
C55 C 0.1034(7) 0.0404(5) 0.7000(3) 0.0672(17) Uani 1 1 d . U . . .
H55 H 0.162815 0.082940 0.707033 0.081 Uiso 1 1 calc R U . . .
C56 C 0.0208(7) 0.0629(5) 0.7085(3) 0.0581(15) Uani 1 1 d . U . . .
C57 C -0.0718(7) 0.0065(5) 0.6973(3) 0.0601(17) Uani 1 1 d . U . . .
H57 H -0.084763 -0.050591 0.684118 0.072 Uiso 1 1 calc R U . . .
C58 C -0.1430(7) 0.0305(5) 0.7048(3) 0.0601(17) Uani 1 1 d . U . . .
H58 H -0.204810 -0.009070 0.696467 0.072 Uiso 1 1 calc R U . . .
C59 C -0.1249(6) 0.1145(5) 0.7251(3) 0.0527(16) Uani 1 1 d . U . . .
H59 H -0.174587 0.132057 0.729988 0.063 Uiso 1 1 calc R U . . .
C60 C -0.0339(6) 0.1720(4) 0.7379(3) 0.0480(14) Uani 1 1 d . U . . .
C61 C 0.0363(7) 0.1448(5) 0.7290(3) 0.0531(15) Uani 1 1 d . U . . .
H61 H 0.098103 0.184257 0.737306 0.064 Uiso 1 1 calc R U . . .
C62 C -0.0134(6) 0.2611(4) 0.7604(3) 0.0482(14) Uani 1 1 d . U . . .
C63 C 0.0324(6) 0.3035(4) 0.8155(3) 0.0496(14) Uani 1 1 d . U . . .
C64 C -0.0448(6) 0.3179(4) 0.7301(3) 0.0523(14) Uani 1 1 d . U . . .
C65 C 0.0844(6) 0.2777(5) 0.8686(3) 0.0549(17) Uani 1 1 d . U . . .
H65 H 0.091959 0.319073 0.901132 0.066 Uiso 1 1 calc R U . . .
C66 C 0.0260(7) 0.1936(5) 0.8752(3) 0.072(2) Uani 1 1 d . U . . .
H66A H -0.036587 0.194411 0.874848 0.108 Uiso 1 1 calc R U . . .
H66B H 0.058789 0.180824 0.910832 0.108 Uiso 1 1 calc R U . . .
H66C H 0.017984 0.151042 0.844319 0.108 Uiso 1 1 calc R U . . .
C67 C 0.1815(7) 0.2798(7) 0.8716(4) 0.085(3) Uani 1 1 d . U . . .
H67A H 0.176748 0.234412 0.843734 0.127 Uiso 1 1 calc R U . . .
H67B H 0.215532 0.273279 0.909090 0.127 Uiso 1 1 calc R U . . .
H67C H 0.216176 0.332976 0.864139 0.127 Uiso 1 1 calc R U . . .
C68 C -0.0986(6) 0.3033(5) 0.6693(3) 0.0555(17) Uani 1 1 d . U . . .
H68 H -0.098207 0.248856 0.652440 0.067 Uiso 1 1 calc R U . . .
C69 C -0.2014(7) 0.2941(6) 0.6596(3) 0.072(2) Uani 1 1 d . U . . .
H69A H -0.230971 0.246042 0.674278 0.109 Uiso 1 1 calc R U . . .
H69B H -0.235064 0.285820 0.619354 0.109 Uiso 1 1 calc R U . . .
H69C H -0.204871 0.344282 0.678744 0.109 Uiso 1 1 calc R U . . .
C70 C -0.0504(7) 0.3689(5) 0.6398(3) 0.066(2) Uani 1 1 d . U . . .
H70A H -0.062076 0.420543 0.648510 0.098 Uiso 1 1 calc R U . . .
H70B H -0.076717 0.348522 0.599228 0.098 Uiso 1 1 calc R U . . .
H70C H 0.018261 0.379276 0.652712 0.098 Uiso 1 1 calc R U . . .
C71 C 0.3854(6) 0.7817(4) 0.5680(3) 0.0460(14) Uani 1 1 d . U . . .
C72 C 0.3936(6) 0.8644(4) 0.5758(3) 0.0405(13) Uani 1 1 d . U . . .
C73 C 0.4456(6) 0.8977(4) 0.6317(3) 0.0419(13) Uani 1 1 d . U . . .
C74 C 0.3391(7) 0.7177(5) 0.5147(3) 0.0591(18) Uani 1 1 d . U . . .
H74 H 0.313147 0.746151 0.484266 0.071 Uiso 1 1 calc R U . . .
C75 C 0.4107(7) 0.6861(5) 0.4983(3) 0.076(2) Uani 1 1 d . U . . .
H75A H 0.430790 0.650579 0.523981 0.114 Uiso 1 1 calc R U . . .
H75B H 0.466303 0.733282 0.500303 0.114 Uiso 1 1 calc R U . . .
H75C H 0.381166 0.653966 0.459984 0.114 Uiso 1 1 calc R U . . .
C76 C 0.2573(7) 0.6489(5) 0.5172(4) 0.082(3) Uani 1 1 d . U . . .
H76A H 0.227514 0.610039 0.481273 0.123 Uiso 1 1 calc R U . . .
H76B H 0.210613 0.671303 0.524995 0.123 Uiso 1 1 calc R U . . .
H76C H 0.279511 0.619774 0.546987 0.123 Uiso 1 1 calc R U . . .
C77 C 0.4750(6) 0.9831(4) 0.6633(3) 0.0495(16) Uani 1 1 d . U . . .
H77 H 0.440679 1.013250 0.637670 0.059 Uiso 1 1 calc R U . . .
C78 C 0.4447(7) 0.9867(5) 0.7150(3) 0.061(2) Uani 1 1 d . U . . .
H78A H 0.376440 0.956075 0.704417 0.092 Uiso 1 1 calc R U . . .
H78B H 0.458042 1.044662 0.730908 0.092 Uiso 1 1 calc R U . . .
H78C H 0.480298 0.961613 0.742778 0.092 Uiso 1 1 calc R U . . .
C79 C 0.5816(7) 1.0311(5) 0.6780(3) 0.064(2) Uani 1 1 d . U . . .
H79A H 0.618500 1.006192 0.705242 0.096 Uiso 1 1 calc R U . . .
H79B H 0.595494 1.089121 0.693999 0.096 Uiso 1 1 calc R U . . .
H79C H 0.598963 1.028488 0.644011 0.096 Uiso 1 1 calc R U . . .
C80 C 0.3515(5) 0.9081(4) 0.5329(3) 0.0391(13) Uani 1 1 d . U . . .
C81 C 0.2552(6) 0.8759(4) 0.5011(3) 0.0441(14) Uani 1 1 d . U . . .
H81 H 0.216503 0.825377 0.506868 0.053 Uiso 1 1 calc R U . . .
C82 C 0.2147(6) 0.9165(4) 0.4609(3) 0.0453(13) Uani 1 1 d . U . . .
C83 C 0.2734(6) 0.9882(4) 0.4520(3) 0.0481(15) Uani 1 1 d . U . . .
H83 H 0.247151 1.015080 0.423538 0.058 Uiso 1 1 calc R U . . .
C84 C 0.3681(6) 1.0216(5) 0.4826(3) 0.0486(15) Uani 1 1 d . U . . .
H84 H 0.405937 1.071931 0.475940 0.058 Uiso 1 1 calc R U . . .
C85 C 0.4094(6) 0.9826(4) 0.5234(3) 0.0456(14) Uani 1 1 d . U . . .
H85 H 0.475328 1.005401 0.544467 0.055 Uiso 1 1 calc R U . . .
C86 C 0.1133(6) 0.8846(5) 0.4309(3) 0.0506(15) Uani 1 1 d . U . . .
H86 H 0.086017 0.918190 0.408499 0.061 Uiso 1 1 calc R U . . .
C87 C -0.0419(6) 0.7921(6) 0.4036(3) 0.0632(17) Uani 1 1 d . U . . .
H87A H -0.062643 0.745821 0.371688 0.076 Uiso 1 1 calc R U . . .
H87B H -0.057462 0.839588 0.389020 0.076 Uiso 1 1 calc R U . . .
C88 C -0.0923(7) 0.7650(6) 0.4459(3) 0.0685(18) Uani 1 1 d . U . . .
H88A H -0.161835 0.741998 0.426082 0.082 Uiso 1 1 calc R U . . .
H88B H -0.072159 0.720334 0.462000 0.082 Uiso 1 1 calc R U . . .
C89 C -0.0708(7) 0.8363(6) 0.4934(3) 0.0680(18) Uani 1 1 d . U . . .
H89A H -0.001579 0.867576 0.507765 0.082 Uiso 1 1 calc R U . . .
H89B H -0.104032 0.874717 0.478796 0.082 Uiso 1 1 calc R U . . .
C90 C -0.1668(6) 0.8249(5) 0.5475(3) 0.0562(15) Uani 1 1 d . U . . .
H90 H -0.196278 0.856263 0.524042 0.067 Uiso 1 1 calc R U . . .
C91 C -0.2002(6) 0.8000(4) 0.5931(3) 0.0483(14) Uani 1 1 d . U . . .
C92 C -0.1517(6) 0.7650(4) 0.6338(3) 0.0468(14) Uani 1 1 d . U . . .
H92 H -0.093879 0.758944 0.632490 0.056 Uiso 1 1 calc R U . . .
C93 C -0.1852(6) 0.7389(4) 0.6758(3) 0.0481(14) Uani 1 1 d . U . . .
C94 C -0.2695(6) 0.7506(4) 0.6778(3) 0.0523(15) Uani 1 1 d . U . . .
H94 H -0.293550 0.733240 0.706686 0.063 Uiso 1 1 calc R U . . .
C95 C -0.3180(6) 0.7869(5) 0.6383(3) 0.0544(16) Uani 1 1 d . U . . .
H95 H -0.373607 0.796548 0.640641 0.065 Uiso 1 1 calc R U . . .
C96 C -0.2840(6) 0.8088(4) 0.5956(3) 0.0508(15) Uani 1 1 d . U . . .
H96 H -0.319141 0.830517 0.567027 0.061 Uiso 1 1 calc R U . . .
C97 C -0.1346(6) 0.6950(4) 0.7158(3) 0.0538(15) Uani 1 1 d . U . . .
C98 C -0.1354(7) 0.6142(5) 0.7020(3) 0.0623(16) Uani 1 1 d . U . . .
C99 C -0.0794(7) 0.7216(5) 0.7718(3) 0.0556(15) Uani 1 1 d . U . . .
C100 C -0.1836(8) 0.5518(5) 0.6474(3) 0.074(2) Uani 1 1 d . U . . .
H100 H -0.185093 0.496334 0.657099 0.088 Uiso 1 1 calc R U . . .
C101 C -0.1283(8) 0.5670(6) 0.6069(4) 0.094(3) Uani 1 1 d . U . . .
H10A H -0.158329 0.521334 0.574500 0.141 Uiso 1 1 calc R U . . .
H10B H -0.062643 0.570205 0.625677 0.141 Uiso 1 1 calc R U . . .
H10C H -0.128403 0.619350 0.594338 0.141 Uiso 1 1 calc R U . . .
C102 C -0.2865(8) 0.5453(5) 0.6199(4) 0.095(3) Uani 1 1 d . U . . .
H10D H -0.288904 0.599542 0.611886 0.143 Uiso 1 1 calc R U . . .
H10E H -0.322416 0.527701 0.645072 0.143 Uiso 1 1 calc R U . . .
H10F H -0.314618 0.504523 0.584834 0.143 Uiso 1 1 calc R U . . .
C103 C -0.0517(7) 0.8016(5) 0.8116(3) 0.0669(19) Uani 1 1 d . U . . .
H103 H 0.009508 0.809461 0.841848 0.080 Uiso 1 1 calc R U . . .
C104 C -0.0433(9) 0.8749(6) 0.7888(4) 0.115(4) Uani 1 1 d . U . . .
H10G H -0.104453 0.869300 0.761047 0.173 Uiso 1 1 calc R U . . .
H10H H 0.005461 0.883571 0.770831 0.173 Uiso 1 1 calc R U . . .
H10I H -0.025069 0.922405 0.818804 0.173 Uiso 1 1 calc R U . . .
C105 C -0.1321(8) 0.7932(7) 0.8385(4) 0.107(3) Uani 1 1 d . U . . .
H10J H -0.105398 0.829808 0.875205 0.161 Uiso 1 1 calc R U . . .
H10K H -0.157932 0.735590 0.842794 0.161 Uiso 1 1 calc R U . . .
H10L H -0.183125 0.808886 0.814102 0.161 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0168
-1 0 1 0.0084
0 0 1 0.0303
0 0 -1 0.0413
0 1 -1 0.0227
0 -1 1 0.0472
0 1 0 0.0136
0 -1 0 0.0355
0 -1 -1 0.0287
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
Au3A Au1A Au2A 60.390(17) . . ?
N1 Au1A Au2A 59.73(16) . . ?
N1 Au1A Au3A 120.09(16) . . ?
N6 Au1A Au2A 120.67(15) . . ?
N6 Au1A Au3A 60.35(15) . . ?
N6 Au1A N1 179.1(3) . . ?
Au3B Au1B Au2B 60.1(3) . . ?
N1 Au1B Au2B 67.2(3) . . ?
N1 Au1B Au3B 124.0(5) . . ?
N1 Au1B N6 148.4(5) . . ?
N6 Au1B Au2B 123.9(4) . . ?
N6 Au1B Au3B 65.2(3) . . ?
Au3C Au1C Au2C 60.5(4) . . ?
N1 Au1C Au2C 60.9(3) . . ?
N1 Au1C Au3C 118.2(5) . . ?
N6 Au1C Au2C 117.4(4) . . ?
N6 Au1C Au3C 61.4(4) . . ?
N6 Au1C N1 140.6(6) . . ?
Au1A Au2A Au3A 59.441(17) . . ?
N2 Au2A Au1A 60.07(16) . . ?
N2 Au2A Au3A 119.47(17) . . ?
N2 Au2A N3 179.2(3) . . ?
N3 Au2A Au1A 119.63(17) . . ?
N3 Au2A Au3A 60.26(17) . . ?
Au3B Au2B Au1B 59.3(3) . . ?
N2 Au2B Au1B 56.6(3) . . ?
N2 Au2B Au3B 113.9(3) . . ?
N3 Au2B Au1B 113.4(4) . . ?
N3 Au2B Au3B 59.6(3) . . ?
N3 Au2B N2 140.6(5) . . ?
N2 Au2C Au1C 62.3(4) . . ?
N3 Au2C Au1C 119.5(5) . . ?
N3 Au2C N2 146.0(7) . . ?
Au1A Au3A Au2A 60.170(17) . . ?
N4 Au3A Au1A 120.16(17) . . ?
N4 Au3A Au2A 60.09(17) . . ?
N4 Au3A N5 178.5(3) . . ?
N5 Au3A Au1A 60.32(15) . . ?
N5 Au3A Au2A 120.46(15) . . ?
Au1B Au3B Au2B 60.6(2) . . ?
N4 Au3B Au1B 118.3(4) . . ?
N4 Au3B Au2B 63.9(3) . . ?
N4 Au3B N5 141.5(5) . . ?
N5 Au3B Au1B 63.1(3) . . ?
N5 Au3B Au2B 121.8(4) . . ?
N4 Au3C Au1C 117.7(6) . . ?
N4 Au3C N5 148.9(7) . . ?
N5 Au3C Au1C 61.3(4) . . ?
Au6A Au4A Au5A 58.955(18) . . ?
N7 Au4A Au5A 60.43(16) . . ?
N7 Au4A Au6A 119.39(16) . . ?
N7 Au4A N12 177.5(3) . . ?
N12 Au4A Au5A 119.10(16) . . ?
N12 Au4A Au6A 60.21(16) . . ?
Au5B Au4B Au6B 60.64(16) . . ?
N7 Au4B Au5B 60.7(2) . . ?
N7 Au4B Au6B 118.4(3) . . ?
N12 Au4B Au5B 118.6(3) . . ?
N12 Au4B Au6B 62.2(2) . . ?
N12 Au4B N7 142.5(5) . . ?
Au5C Au4C Au6C 60.3(4) . . ?
N7 Au4C Au5C 65.2(3) . . ?
N7 Au4C Au6C 120.1(4) . . ?
N12 Au4C Au5C 123.8(4) . . ?
N12 Au4C Au6C 65.8(5) . . ?
N12 Au4C N7 141.1(7) . . ?
Au6A Au5A Au4A 60.433(18) . . ?
N8 Au5A Au4A 59.61(16) . . ?
N8 Au5A Au6A 120.02(16) . . ?
N8 Au5A N9 178.6(3) . . ?
N9 Au5A Au4A 121.01(17) . . ?
N9 Au5A Au6A 60.58(17) . . ?
Au4B Au5B Au6B 60.10(17) . . ?
N8 Au5B Au4B 65.1(2) . . ?
N8 Au5B Au6B 122.4(3) . . ?
N8 Au5B N9 139.6(4) . . ?
N9 Au5B Au4B 119.6(3) . . ?
N9 Au5B Au6B 64.8(2) . . ?
N8 Au5C Au4C 65.5(3) . . ?
N9 Au5C Au4C 122.0(5) . . ?
N9 Au5C N8 140.6(6) . . ?
Au5A Au6A Au4A 60.612(15) . . ?
N10 Au6A Au4A 121.55(16) . . ?
N10 Au6A Au5A 61.00(16) . . ?
N10 Au6A N11 177.6(3) . . ?
N11 Au6A Au4A 60.12(16) . . ?
N11 Au6A Au5A 120.54(16) . . ?
Au4B Au6B Au5B 59.26(16) . . ?
N10 Au6B Au4B 114.4(3) . . ?
N10 Au6B Au5B 61.3(2) . . ?
N11 Au6B Au4B 58.4(2) . . ?
N11 Au6B Au5B 113.9(3) . . ?
N11 Au6B N10 134.7(4) . . ?
N10 Au6C Au4C 111.7(6) . . ?
N10 Au6C N11 157.5(8) . . ?
N11 Au6C Au4C 52.3(4) . . ?
N2 N1 Au1A 119.6(4) . . ?
N2 N1 Au1B 111.9(5) . . ?
N2 N1 Au1C 120.4(5) . . ?
C1 N1 Au1A 131.0(5) . . ?
C1 N1 Au1B 132.6(6) . . ?
C1 N1 Au1C 129.1(6) . . ?
C1 N1 N2 108.7(6) . . ?
N1 N2 Au2A 119.9(4) . . ?
N1 N2 Au2B 124.0(5) . . ?
N1 N2 Au2C 116.0(6) . . ?
C3 N2 Au2A 132.4(5) . . ?
C3 N2 Au2B 124.9(5) . . ?
C3 N2 Au2C 132.0(6) . . ?
C3 N2 N1 107.7(6) . . ?
N4 N3 Au2A 119.7(4) . . ?
N4 N3 Au2B 121.1(5) . . ?
N4 N3 Au2C 118.1(6) . . ?
C36 N3 Au2A 133.2(5) . . ?
C36 N3 Au2B 128.0(6) . . ?
C36 N3 Au2C 129.8(7) . . ?
C36 N3 N4 107.1(6) . . ?
N3 N4 Au3A 120.0(4) . . ?
N3 N4 Au3B 115.4(5) . . ?
N3 N4 Au3C 121.1(6) . . ?
C38 N4 Au3A 130.4(5) . . ?
C38 N4 Au3B 130.0(6) . . ?
C38 N4 Au3C 126.5(6) . . ?
C38 N4 N3 109.6(6) . . ?
N6 N5 Au3A 118.7(4) . . ?
N6 N5 Au3B 115.4(5) . . ?
N6 N5 Au3C 119.3(6) . . ?
N6 N5 C71 109.1(5) . . ?
C71 N5 Au3A 132.3(4) . . ?
C71 N5 Au3B 131.6(5) . . ?
C71 N5 Au3C 128.5(6) . . ?
N5 N6 Au1A 120.6(4) . . ?
N5 N6 Au1B 116.2(5) . . ?
N5 N6 Au1C 117.8(5) . . ?
N5 N6 C73 107.6(5) . . ?
C73 N6 Au1A 131.8(4) . . ?
C73 N6 Au1B 133.7(5) . . ?
C73 N6 Au1C 129.2(6) . . ?
N8 N7 Au4A 119.6(4) . . ?
N8 N7 Au4B 117.2(5) . . ?
N8 N7 Au4C 114.8(5) . . ?
C28 N7 Au4A 132.7(5) . . ?
C28 N7 Au4B 128.5(5) . . ?
C28 N7 Au4C 136.3(5) . . ?
C28 N7 N8 107.5(5) . . ?
N7 N8 Au5A 120.2(4) . . ?
N7 N8 Au5B 116.9(5) . . ?
N7 N8 Au5C 114.3(5) . . ?
C29 N8 Au5A 131.7(5) . . ?
C29 N8 Au5B 127.9(5) . . ?
C29 N8 Au5C 135.4(5) . . ?
C29 N8 N7 108.1(5) . . ?
N10 N9 Au5A 119.3(4) . . ?
N10 N9 Au5B 116.1(5) . . ?
N10 N9 Au5C 111.5(5) . . ?
C63 N9 Au5A 131.7(5) . . ?
C63 N9 Au5B 128.7(5) . . ?
C63 N9 Au5C 135.3(6) . . ?
C63 N9 N10 108.9(5) . . ?
N9 N10 Au6A 118.9(4) . . ?
N9 N10 Au6B 117.3(5) . . ?
N9 N10 Au6C 129.5(5) . . ?
C64 N10 Au6A 131.2(5) . . ?
C64 N10 Au6B 122.6(5) . . ?
C64 N10 Au6C 121.4(6) . . ?
C64 N10 N9 109.0(6) . . ?
N12 N11 Au6A 119.5(4) . . ?
N12 N11 Au6B 121.8(5) . . ?
N12 N11 Au6C 128.7(6) . . ?
C98 N11 Au6A 131.3(5) . . ?
C98 N11 Au6B 123.3(6) . . ?
C98 N11 Au6C 121.3(6) . . ?
C98 N11 N12 109.2(6) . . ?
N11 N12 Au4A 120.0(4) . . ?
N11 N12 Au4B 117.6(5) . . ?
N11 N12 Au4C 112.8(5) . . ?
C99 N12 Au4A 132.1(5) . . ?
C99 N12 Au4B 127.3(5) . . ?
C99 N12 Au4C 135.6(6) . . ?
C99 N12 N11 107.8(6) . . ?
C16 N13 C17 114.3(10) . . ?
C20 N14 C19 115.3(8) . . ?
C51 N15 C52 118.6(8) . . ?
C55 N16 C54 111.9(9) . . ?
C86 N17 C87 119.0(7) . . ?
C90 N18 C89 117.7(8) . . ?
N1 C1 C2 108.8(6) . . ?
N1 C1 C4 119.0(6) . . ?
C2 C1 C4 132.2(7) . . ?
C1 C2 C3 106.5(6) . . ?
C1 C2 C10 129.6(7) . . ?
C3 C2 C10 123.9(7) . . ?
N2 C3 C2 108.2(6) . . ?
N2 C3 C7 118.4(6) . . ?
C2 C3 C7 133.4(7) . . ?
C1 C4 H4 107.1 . . ?
C1 C4 C6 111.7(8) . . ?
C5 C4 C1 112.1(8) . . ?
C5 C4 H4 107.1 . . ?
C5 C4 C6 111.3(8) . . ?
C6 C4 H4 107.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7 107.9 . . ?
C3 C7 C8 112.8(7) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 C3 109.4(7) . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 110.8(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C2 118.4(8) . . ?
C11 C10 C15 119.2(8) . . ?
C15 C10 C2 122.1(8) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.4(9) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C16 118.9(9) . . ?
C13 C12 C11 118.1(10) . . ?
C13 C12 C16 122.5(8) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 123.1(9) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.3(10) . . ?
C15 C14 H14 121.3 . . ?
C10 C15 C14 119.8(9) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
N13 C16 C12 123.1(10) . . ?
N13 C16 H16 118.4 . . ?
C12 C16 H16 118.4 . . ?
N13 C17 H17A 110.7 . . ?
N13 C17 H17B 110.7 . . ?
N13 C17 C18 105.2(9) . . ?
H17A C17 H17B 108.8 . . ?
C18 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C17 109.7(9) . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
N14 C19 C18 107.2(8) . . ?
N14 C19 H19A 110.3 . . ?
N14 C19 H19B 110.3 . . ?
C18 C19 H19A 110.3 . . ?
C18 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
N14 C20 H20 119.6 . . ?
N14 C20 C21 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.7(8) . . ?
C26 C21 C20 118.8(7) . . ?
C26 C21 C22 119.5(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 118.7(7) . . ?
C22 C23 C27 121.1(8) . . ?
C24 C23 C27 120.2(8) . . ?
C23 C24 H24 118.9 . . ?
C23 C24 C25 122.3(9) . . ?
C25 C24 H24 118.9 . . ?
C24 C25 H25 121.4 . . ?
C26 C25 C24 117.2(9) . . ?
C26 C25 H25 121.4 . . ?
C21 C26 C25 122.5(8) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C23 125.9(6) . . ?
C29 C27 C23 126.4(7) . . ?
C29 C27 C28 107.6(6) . . ?
N7 C28 C27 108.0(6) . . ?
N7 C28 C30 123.0(6) . . ?
C27 C28 C30 128.9(6) . . ?
N8 C29 C33 120.4(7) . . ?
C27 C29 N8 108.7(6) . . ?
C27 C29 C33 130.8(7) . . ?
C28 C30 H30 106.1 . . ?
C28 C30 C32 112.5(7) . . ?
C31 C30 C28 110.6(7) . . ?
C31 C30 H30 106.1 . . ?
C31 C30 C32 114.6(7) . . ?
C32 C30 H30 106.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 94.1 . . ?
C34 C33 C29 112.6(9) . . ?
C34 C33 H33 94.1 . . ?
C35 C33 C29 114.6(9) . . ?
C35 C33 H33 94.1 . . ?
C35 C33 C34 131.2(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 109.9(6) . . ?
N3 C36 C39 122.6(7) . . ?
C37 C36 C39 127.5(6) . . ?
C36 C37 C38 105.3(6) . . ?
C36 C37 C45 127.4(6) . . ?
C38 C37 C45 127.3(7) . . ?
N4 C38 C37 108.1(6) . . ?
N4 C38 C42 119.9(6) . . ?
C37 C38 C42 132.0(7) . . ?
C36 C39 H39 106.6 . . ?
C36 C39 C41 109.8(7) . . ?
C40 C39 C36 115.0(8) . . ?
C40 C39 H39 106.6 . . ?
C40 C39 C41 111.8(8) . . ?
C41 C39 H39 106.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.3 . . ?
C38 C42 C44 113.1(7) . . ?
C43 C42 C38 110.7(8) . . ?
C43 C42 H42 107.3 . . ?
C43 C42 C44 110.9(8) . . ?
C44 C42 H42 107.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C37 120.0(8) . . ?
C50 C45 C37 121.3(8) . . ?
C50 C45 C46 118.7(7) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(8) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C51 119.1(8) . . ?
C48 C47 C46 120.1(8) . . ?
C48 C47 C51 120.8(7) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(7) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.6(8) . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 121.7(9) . . ?
C45 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
N15 C51 C47 122.3(8) . . ?
N15 C51 H51 118.8 . . ?
C47 C51 H51 118.8 . . ?
N15 C52 H52A 109.1 . . ?
N15 C52 H52B 109.1 . . ?
N15 C52 C53 112.5(8) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C52 C53 C54 114.0(8) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.8 . . ?
C54 C53 H53B 108.8 . . ?
N16 C54 C53 107.7(8) . . ?
N16 C54 H54A 110.2 . . ?
N16 C54 H54B 110.2 . . ?
C53 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
N16 C55 H55 119.6 . . ?
N16 C55 C56 120.8(10) . . ?
C56 C55 H55 119.6 . . ?
C57 C56 C55 125.3(7) . . ?
C61 C56 C55 118.5(9) . . ?
C61 C56 C57 116.3(8) . . ?
C56 C57 H57 118.7 . . ?
C58 C57 C56 122.5(8) . . ?
C58 C57 H57 118.7 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(9) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.9(8) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C62 120.3(7) . . ?
C61 C60 C59 118.6(7) . . ?
C61 C60 C62 121.1(8) . . ?
C56 C61 H61 118.4 . . ?
C60 C61 C56 123.2(9) . . ?
C60 C61 H61 118.4 . . ?
C63 C62 C60 128.2(6) . . ?
C63 C62 C64 105.7(6) . . ?
C64 C62 C60 125.9(6) . . ?
N9 C63 C62 108.8(6) . . ?
N9 C63 C65 119.3(6) . . ?
C62 C63 C65 131.8(6) . . ?
N10 C64 C62 107.6(6) . . ?
N10 C64 C68 125.0(6) . . ?
C62 C64 C68 127.4(6) . . ?
C63 C65 H65 107.0 . . ?
C66 C65 C63 111.4(7) . . ?
C66 C65 H65 107.0 . . ?
C67 C65 C63 113.1(8) . . ?
C67 C65 H65 107.0 . . ?
C67 C65 C66 110.8(7) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C68 H68 106.6 . . ?
C64 C68 C69 110.9(7) . . ?
C64 C68 C70 112.5(7) . . ?
C69 C68 H68 106.6 . . ?
C69 C68 C70 113.1(7) . . ?
C70 C68 H68 106.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N5 C71 C72 108.2(6) . . ?
N5 C71 C74 122.9(6) . . ?
C72 C71 C74 128.7(6) . . ?
C71 C72 C73 106.7(6) . . ?
C71 C72 C80 126.5(6) . . ?
C73 C72 C80 126.8(6) . . ?
N6 C73 C72 108.4(5) . . ?
N6 C73 C77 121.4(6) . . ?
C72 C73 C77 130.1(6) . . ?
C71 C74 H74 106.8 . . ?
C71 C74 C75 112.0(7) . . ?
C75 C74 H74 106.8 . . ?
C76 C74 C71 112.0(7) . . ?
C76 C74 H74 106.8 . . ?
C76 C74 C75 111.9(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77 106.3 . . ?
C73 C77 C78 113.4(7) . . ?
C73 C77 C79 112.9(7) . . ?
C78 C77 H77 106.3 . . ?
C78 C77 C79 111.1(6) . . ?
C79 C77 H77 106.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C72 120.7(7) . . ?
C81 C80 C85 119.2(6) . . ?
C85 C80 C72 120.1(7) . . ?
C80 C81 H81 119.4 . . ?
C80 C81 C82 121.3(7) . . ?
C82 C81 H81 119.4 . . ?
C81 C82 C86 120.1(8) . . ?
C83 C82 C81 118.1(7) . . ?
C83 C82 C86 121.8(7) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 C82 122.2(7) . . ?
C84 C83 H83 118.9 . . ?
C83 C84 H84 119.8 . . ?
C83 C84 C85 120.4(8) . . ?
C85 C84 H84 119.8 . . ?
C80 C85 H85 120.6 . . ?
C84 C85 C80 118.9(7) . . ?
C84 C85 H85 120.6 . . ?
N17 C86 C82 123.6(7) . . ?
N17 C86 H86 118.2 . . ?
C82 C86 H86 118.2 . . ?
N17 C87 H87A 110.3 . . ?
N17 C87 H87B 110.3 . . ?
N17 C87 C88 107.3(7) . . ?
H87A C87 H87B 108.5 . . ?
C88 C87 H87A 110.3 . . ?
C88 C87 H87B 110.3 . . ?
C87 C88 H88A 109.0 . . ?
C87 C88 H88B 109.0 . . ?
H88A C88 H88B 107.8 . . ?
C89 C88 C87 112.9(8) . . ?
C89 C88 H88A 109.0 . . ?
C89 C88 H88B 109.0 . . ?
N18 C89 C88 111.5(8) . . ?
N18 C89 H89A 109.3 . . ?
N18 C89 H89B 109.3 . . ?
C88 C89 H89A 109.3 . . ?
C88 C89 H89B 109.3 . . ?
H89A C89 H89B 108.0 . . ?
N18 C90 H90 118.9 . . ?
N18 C90 C91 122.1(8) . . ?
C91 C90 H90 118.9 . . ?
C92 C91 C90 121.8(8) . . ?
C96 C91 C90 119.6(7) . . ?
C96 C91 C92 118.5(7) . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.7(8) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 C94 118.2(7) . . ?
C92 C93 C97 119.5(7) . . ?
C94 C93 C97 122.2(7) . . ?
C93 C94 H94 119.5 . . ?
C95 C94 C93 121.0(8) . . ?
C95 C94 H94 119.5 . . ?
C94 C95 H95 120.6 . . ?
C96 C95 C94 118.7(8) . . ?
C96 C95 H95 120.6 . . ?
C91 C96 H96 119.2 . . ?
C95 C96 C91 121.7(7) . . ?
C95 C96 H96 119.2 . . ?
C98 C97 C93 124.6(6) . . ?
C99 C97 C93 130.1(6) . . ?
C99 C97 C98 105.3(6) . . ?
N11 C98 C97 108.8(6) . . ?
N11 C98 C100 120.2(6) . . ?
C97 C98 C100 131.0(7) . . ?
N12 C99 C97 108.9(6) . . ?
N12 C99 C103 119.1(7) . . ?
C97 C99 C103 131.9(7) . . ?
C98 C100 H100 106.5 . . ?
C98 C100 C101 113.0(8) . . ?
C98 C100 C102 112.4(8) . . ?
C101 C100 H100 106.5 . . ?
C102 C100 H100 106.5 . . ?
C102 C100 C101 111.4(8) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C99 C103 H103 108.9 . . ?
C99 C103 C105 107.3(8) . . ?
C104 C103 C99 117.4(8) . . ?
C104 C103 H103 108.9 . . ?
C104 C103 C105 105.1(9) . . ?
C105 C103 H103 108.9 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1A Au2A 3.3498(8) . ?
Au1A Au3A 3.3251(8) . ?
Au1A N1 2.001(6) . ?
Au1A N6 1.972(5) . ?
Au1B Au2B 3.311(11) . ?
Au1B Au3B 3.270(12) . ?
Au1B N1 1.977(11) . ?
Au1B N6 2.152(10) . ?
Au1C Au2C 3.379(16) . ?
Au1C Au3C 3.359(17) . ?
Au1C N1 2.127(11) . ?
Au1C N6 2.093(11) . ?
Au2A Au3A 3.3572(8) . ?
Au2A N2 1.985(6) . ?
Au2A N3 1.997(6) . ?
Au2B Au3B 3.296(12) . ?
Au2B N2 2.162(10) . ?
Au2B N3 2.067(10) . ?
Au2C N2 2.139(14) . ?
Au2C N3 2.026(14) . ?
Au3A N4 1.999(6) . ?
Au3A N5 2.000(6) . ?
Au3B N4 2.004(10) . ?
Au3B N5 2.230(10) . ?
Au3C N4 2.074(16) . ?
Au3C N5 2.076(16) . ?
Au4A Au5A 3.3613(7) . ?
Au4A Au6A 3.3554(8) . ?
Au4A N7 1.981(6) . ?
Au4A N12 1.993(6) . ?
Au4B Au5B 3.333(8) . ?
Au4B Au6B 3.362(8) . ?
Au4B N7 2.219(8) . ?
Au4B N12 1.976(9) . ?
Au4C Au5C 3.361(13) . ?
Au4C Au6C 3.376(16) . ?
Au4C N7 2.386(10) . ?
Au4C N12 1.822(11) . ?
Au5A Au6A 3.3052(9) . ?
Au5A N8 2.000(6) . ?
Au5A N9 2.003(6) . ?
Au5B Au6B 3.380(8) . ?
Au5B N8 2.080(8) . ?
Au5B N9 2.185(8) . ?
Au5C N8 2.382(10) . ?
Au5C N9 1.866(11) . ?
Au6A N10 1.994(6) . ?
Au6A N11 2.003(6) . ?
Au6B N10 2.284(7) . ?
Au6B N11 2.045(8) . ?
Au6C N10 2.008(19) . ?
Au6C N11 2.07(2) . ?
N1 N2 1.357(8) . ?
N1 C1 1.349(9) . ?
N2 C3 1.350(9) . ?
N3 N4 1.370(8) . ?
N3 C36 1.353(8) . ?
N4 C38 1.323(9) . ?
N5 N6 1.360(7) . ?
N5 C71 1.361(8) . ?
N6 C73 1.373(8) . ?
N7 N8 1.373(7) . ?
N7 C28 1.359(8) . ?
N8 C29 1.359(9) . ?
N9 N10 1.357(8) . ?
N9 C63 1.339(8) . ?
N10 C64 1.352(8) . ?
N11 N12 1.369(7) . ?
N11 C98 1.324(9) . ?
N12 C99 1.348(9) . ?
N13 C16 1.233(10) . ?
N13 C17 1.516(13) . ?
N14 C19 1.488(12) . ?
N14 C20 1.250(11) . ?
N15 C51 1.285(9) . ?
N15 C52 1.463(11) . ?
N16 C54 1.480(12) . ?
N16 C55 1.213(10) . ?
N17 C86 1.235(10) . ?
N17 C87 1.461(10) . ?
N18 C89 1.428(10) . ?
N18 C90 1.252(10) . ?
C1 C2 1.355(10) . ?
C1 C4 1.507(10) . ?
C2 C3 1.392(10) . ?
C2 C10 1.511(10) . ?
C3 C7 1.520(10) . ?
C4 H4 1.0000 . ?
C4 C5 1.502(13) . ?
C4 C6 1.516(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.522(11) . ?
C7 C9 1.514(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.359(11) . ?
C10 C15 1.371(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(10) . ?
C12 C13 1.327(13) . ?
C12 C16 1.506(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.414(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.561(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.488(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.468(12) . ?
C21 C22 1.404(10) . ?
C21 C26 1.348(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(11) . ?
C23 C24 1.371(11) . ?
C23 C27 1.513(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(9) . ?
C27 C29 1.347(10) . ?
C28 C30 1.511(9) . ?
C29 C33 1.526(10) . ?
C30 H30 1.0000 . ?
C30 C31 1.497(12) . ?
C30 C32 1.516(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.440(13) . ?
C33 C35 1.393(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.363(10) . ?
C36 C39 1.506(10) . ?
C37 C38 1.418(9) . ?
C37 C45 1.486(9) . ?
C38 C42 1.504(10) . ?
C39 H39 1.0000 . ?
C39 C40 1.493(13) . ?
C39 C41 1.541(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.501(14) . ?
C42 C44 1.525(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.382(11) . ?
C45 C50 1.360(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.404(9) . ?
C47 C48 1.372(11) . ?
C47 C51 1.473(12) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.497(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.534(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55 0.9500 . ?
C55 C56 1.520(12) . ?
C56 C57 1.411(12) . ?
C56 C61 1.383(10) . ?
C57 H57 0.9500 . ?
C57 C58 1.354(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.406(10) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(11) . ?
C60 C61 1.381(11) . ?
C60 C62 1.494(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(9) . ?
C62 C64 1.408(9) . ?
C63 C65 1.535(9) . ?
C64 C68 1.486(9) . ?
C65 H65 1.0000 . ?
C65 C66 1.516(11) . ?
C65 C67 1.486(12) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68 1.0000 . ?
C68 C69 1.508(12) . ?
C68 C70 1.540(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.381(9) . ?
C71 C74 1.508(9) . ?
C72 C73 1.386(9) . ?
C72 C80 1.482(9) . ?
C73 C77 1.483(9) . ?
C74 H74 1.0000 . ?
C74 C75 1.526(11) . ?
C74 C76 1.481(13) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 1.0000 . ?
C77 C78 1.525(10) . ?
C77 C79 1.536(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.392(10) . ?
C80 C85 1.417(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.392(9) . ?
C82 C83 1.381(10) . ?
C82 C86 1.447(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.367(11) . ?
C84 H84 0.9500 . ?
C84 C85 1.389(9) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.536(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.531(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90 0.9500 . ?
C90 C91 1.451(11) . ?
C91 C92 1.388(9) . ?
C91 C96 1.382(11) . ?
C92 H92 0.9500 . ?
C92 C93 1.375(10) . ?
C93 C94 1.405(11) . ?
C93 C97 1.499(9) . ?
C94 H94 0.9500 . ?
C94 C95 1.386(10) . ?
C95 H95 0.9500 . ?
C95 C96 1.376(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.400(10) . ?
C97 C99 1.386(10) . ?
C98 C100 1.517(10) . ?
C99 C103 1.502(10) . ?
C100 H100 1.0000 . ?
C100 C101 1.521(14) . ?
C100 C102 1.520(13) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H103 1.0000 . ?
C103 C104 1.418(12) . ?
C103 C105 1.575(14) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1A N1 N2 Au2A 10.9(8) . . . . ?
Au1A N1 N2 C3 -170.9(5) . . . . ?
Au1A N1 C1 C2 169.4(6) . . . . ?
Au1A N1 C1 C4 -10.8(13) . . . . ?
Au1A N6 C73 C72 176.6(5) . . . . ?
Au1A N6 C73 C77 -2.0(12) . . . . ?
Au1B N1 N2 Au2B 5.8(8) . . . . ?
Au1B N1 N2 C3 -154.2(6) . . . . ?
Au1B N1 C1 C2 146.9(7) . . . . ?
Au1B N1 C1 C4 -33.3(13) . . . . ?
Au1B N6 C73 C72 -162.5(6) . . . . ?
Au1B N6 C73 C77 18.9(13) . . . . ?
Au1C N1 N2 Au2C 7.4(9) . . . . ?
Au1C N1 N2 C3 167.0(6) . . . . ?
Au1C N1 C1 C2 -165.6(7) . . . . ?
Au1C N1 C1 C4 14.2(13) . . . . ?
Au1C N6 C73 C72 151.1(6) . . . . ?
Au1C N6 C73 C77 -27.5(12) . . . . ?
Au2A N2 C3 C2 177.5(6) . . . . ?
Au2A N2 C3 C7 -4.2(13) . . . . ?
Au2A N3 N4 Au3A -1.1(9) . . . . ?
Au2A N3 N4 C38 179.9(6) . . . . ?
Au2A N3 C36 C37 -179.3(7) . . . . ?
Au2A N3 C36 C39 -0.6(15) . . . . ?
Au2B N2 C3 C2 -160.2(6) . . . . ?
Au2B N2 C3 C7 18.0(11) . . . . ?
Au2B N3 N4 Au3B 0.2(9) . . . . ?
Au2B N3 N4 C38 -157.2(6) . . . . ?
Au2B N3 C36 C37 155.5(7) . . . . ?
Au2B N3 C36 C39 -25.9(14) . . . . ?
Au2C N2 C3 C2 154.7(7) . . . . ?
Au2C N2 C3 C7 -27.1(13) . . . . ?
Au2C N3 N4 Au3C -2.5(10) . . . . ?
Au2C N3 N4 C38 159.6(7) . . . . ?
Au2C N3 C36 C37 -155.8(8) . . . . ?
Au2C N3 C36 C39 22.8(14) . . . . ?
Au3A N4 C38 C37 179.5(6) . . . . ?
Au3A N4 C38 C42 0.0(14) . . . . ?
Au3A N5 N6 Au1A 2.7(8) . . . . ?
Au3A N5 N6 C73 -178.7(5) . . . . ?
Au3A N5 C71 C72 180.0(6) . . . . ?
Au3A N5 C71 C74 -4.0(13) . . . . ?
Au3B N4 C38 C37 -154.7(7) . . . . ?
Au3B N4 C38 C42 25.7(14) . . . . ?
Au3B N5 N6 Au1B 5.1(7) . . . . ?
Au3B N5 N6 C73 -159.5(6) . . . . ?
Au3B N5 C71 C72 156.5(6) . . . . ?
Au3B N5 C71 C74 -27.6(12) . . . . ?
Au3C N4 C38 C37 159.3(7) . . . . ?
Au3C N4 C38 C42 -20.3(13) . . . . ?
Au3C N5 N6 Au1C 6.1(9) . . . . ?
Au3C N5 N6 C73 162.6(7) . . . . ?
Au3C N5 C71 C72 -159.1(7) . . . . ?
Au3C N5 C71 C74 16.9(13) . . . . ?
Au4A N7 N8 Au5A 5.2(8) . . . . ?
Au4A N7 N8 C29 -171.8(6) . . . . ?
Au4A N7 C28 C27 171.3(6) . . . . ?
Au4A N7 C28 C30 -7.8(13) . . . . ?
Au4A N12 C99 C97 -178.0(6) . . . . ?
Au4A N12 C99 C103 3.3(14) . . . . ?
Au4B N7 N8 Au5B 2.4(8) . . . . ?
Au4B N7 N8 C29 -150.5(6) . . . . ?
Au4B N7 C28 C27 147.1(7) . . . . ?
Au4B N7 C28 C30 -32.1(12) . . . . ?
Au4B N12 C99 C97 -151.2(7) . . . . ?
Au4B N12 C99 C103 30.1(13) . . . . ?
Au4C Au5C N9 N10 26.8(9) . . . . ?
Au4C Au5C N9 C63 -179.9(8) . . . . ?
Au4C N7 N8 Au5C 5.8(8) . . . . ?
Au4C N7 N8 C29 171.5(6) . . . . ?
Au4C N7 C28 C27 -167.3(7) . . . . ?
Au4C N7 C28 C30 13.5(14) . . . . ?
Au4C N12 C99 C97 153.1(9) . . . . ?
Au4C N12 C99 C103 -25.6(15) . . . . ?
Au5A N8 C29 C27 -178.8(6) . . . . ?
Au5A N8 C29 C33 0.9(13) . . . . ?
Au5A N9 N10 Au6A -5.9(9) . . . . ?
Au5A N9 N10 C64 -176.2(6) . . . . ?
Au5A N9 C63 C62 177.1(6) . . . . ?
Au5A N9 C63 C65 -5.8(13) . . . . ?
Au5B N8 C29 C27 -151.4(7) . . . . ?
Au5B N8 C29 C33 28.4(13) . . . . ?
Au5B N9 N10 Au6B -8.5(8) . . . . ?
Au5B N9 N10 C64 -153.6(6) . . . . ?
Au5B N9 C63 C62 150.8(6) . . . . ?
Au5B N9 C63 C65 -32.2(12) . . . . ?
Au5C Au4C N12 N11 -21.8(9) . . . . ?
Au5C Au4C N12 C99 -176.2(8) . . . . ?
Au5C N8 C29 C27 158.9(7) . . . . ?
Au5C N8 C29 C33 -21.4(14) . . . . ?
Au5C N9 N10 Au6C -22.3(13) . . . . ?
Au5C N9 N10 C64 161.5(7) . . . . ?
Au5C N9 C63 C62 -153.4(8) . . . . ?
Au5C N9 C63 C65 23.6(14) . . . . ?
Au6A N10 C64 C62 -170.7(6) . . . . ?
Au6A N10 C64 C68 10.9(14) . . . . ?
Au6A N11 N12 Au4A -5.3(9) . . . . ?
Au6A N11 N12 C99 178.4(6) . . . . ?
Au6A N11 C98 C97 -176.5(7) . . . . ?
Au6A N11 C98 C100 2.7(15) . . . . ?
Au6B N10 C64 C62 -144.8(6) . . . . ?
Au6B N10 C64 C68 36.8(12) . . . . ?
Au6B N11 N12 Au4B -0.2(9) . . . . ?
Au6B N11 N12 C99 -152.7(7) . . . . ?
Au6B N11 C98 C97 153.6(7) . . . . ?
Au6B N11 C98 C100 -27.2(13) . . . . ?
Au6C Au4C N12 N11 -4.6(6) . . . . ?
Au6C Au4C N12 C99 -159.0(11) . . . . ?
Au6C N10 C64 C62 -178.5(10) . . . . ?
Au6C N10 C64 C68 3.0(15) . . . . ?
Au6C N11 N12 Au4C 8.8(12) . . . . ?
Au6C N11 N12 C99 170.3(10) . . . . ?
Au6C N11 C98 C97 -169.9(10) . . . . ?
Au6C N11 C98 C100 9.3(15) . . . . ?
N1 N2 C3 C2 -0.5(10) . . . . ?
N1 N2 C3 C7 177.8(7) . . . . ?
N1 C1 C2 C3 0.8(11) . . . . ?
N1 C1 C2 C10 -178.9(8) . . . . ?
N1 C1 C4 C5 -113.5(9) . . . . ?
N1 C1 C4 C6 120.8(9) . . . . ?
N2 N1 C1 C2 -1.1(10) . . . . ?
N2 N1 C1 C4 178.6(8) . . . . ?
N2 C3 C7 C8 147.2(8) . . . . ?
N2 C3 C7 C9 -89.0(9) . . . . ?
N3 N4 C38 C37 -1.6(11) . . . . ?
N3 N4 C38 C42 178.9(8) . . . . ?
N3 C36 C37 C38 1.3(11) . . . . ?
N3 C36 C37 C45 -179.3(9) . . . . ?
N3 C36 C39 C40 -63.4(12) . . . . ?
N3 C36 C39 C41 63.6(12) . . . . ?
N4 N3 C36 C37 -2.3(11) . . . . ?
N4 N3 C36 C39 176.4(8) . . . . ?
N4 C38 C42 C43 -96.5(10) . . . . ?
N4 C38 C42 C44 138.4(9) . . . . ?
N5 N6 C73 C72 -1.8(9) . . . . ?
N5 N6 C73 C77 179.6(7) . . . . ?
N5 C71 C72 C73 -1.7(10) . . . . ?
N5 C71 C72 C80 -179.5(7) . . . . ?
N5 C71 C74 C75 -59.2(11) . . . . ?
N5 C71 C74 C76 67.5(11) . . . . ?
N6 N5 C71 C72 0.6(9) . . . . ?
N6 N5 C71 C74 176.6(8) . . . . ?
N6 C73 C77 C78 -56.2(10) . . . . ?
N6 C73 C77 C79 71.3(10) . . . . ?
N7 Au4C N12 N11 -113.2(8) . . . . ?
N7 Au4C N12 C99 92.3(12) . . . . ?
N7 N8 C29 C27 -2.4(10) . . . . ?
N7 N8 C29 C33 177.4(8) . . . . ?
N7 C28 C30 C31 -61.7(11) . . . . ?
N7 C28 C30 C32 67.9(11) . . . . ?
N8 Au5C N9 N10 116.2(9) . . . . ?
N8 Au5C N9 C63 -90.5(13) . . . . ?
N8 N7 C28 C27 -2.6(10) . . . . ?
N8 N7 C28 C30 178.2(8) . . . . ?
N8 C29 C33 C34 92.6(12) . . . . ?
N8 C29 C33 C35 -99.9(11) . . . . ?
N9 N10 C64 C62 -2.0(10) . . . . ?
N9 N10 C64 C68 179.6(8) . . . . ?
N9 C63 C65 C66 135.5(9) . . . . ?
N9 C63 C65 C67 -98.8(10) . . . . ?
N10 N9 C63 C62 0.3(10) . . . . ?
N10 N9 C63 C65 177.4(8) . . . . ?
N10 C64 C68 C69 -76.3(11) . . . . ?
N10 C64 C68 C70 51.5(12) . . . . ?
N11 N12 C99 C97 -2.2(11) . . . . ?
N11 N12 C99 C103 179.1(8) . . . . ?
N11 C98 C100 C101 -97.8(10) . . . . ?
N11 C98 C100 C102 135.1(10) . . . . ?
N12 N11 C98 C97 0.1(11) . . . . ?
N12 N11 C98 C100 179.3(9) . . . . ?
N12 C99 C103 C104 148.3(10) . . . . ?
N12 C99 C103 C105 -93.7(10) . . . . ?
N13 C17 C18 C19 175.2(8) . . . . ?
N14 C20 C21 C22 -9.3(13) . . . . ?
N14 C20 C21 C26 168.2(8) . . . . ?
N15 C52 C53 C54 73.0(11) . . . . ?
N16 C55 C56 C57 -2.7(13) . . . . ?
N16 C55 C56 C61 177.0(8) . . . . ?
N17 C87 C88 C89 65.5(9) . . . . ?
N18 C90 C91 C92 9.7(12) . . . . ?
N18 C90 C91 C96 -168.3(8) . . . . ?
C1 N1 N2 Au2A -177.3(6) . . . . ?
C1 N1 N2 Au2B 161.0(6) . . . . ?
C1 N1 N2 Au2C -158.7(6) . . . . ?
C1 N1 N2 C3 1.0(9) . . . . ?
C1 C2 C3 N2 -0.2(10) . . . . ?
C1 C2 C3 C7 -178.1(10) . . . . ?
C1 C2 C10 C11 104.0(11) . . . . ?
C1 C2 C10 C15 -82.6(13) . . . . ?
C2 C1 C4 C5 66.2(13) . . . . ?
C2 C1 C4 C6 -59.5(14) . . . . ?
C2 C3 C7 C8 -35.1(14) . . . . ?
C2 C3 C7 C9 88.8(12) . . . . ?
C2 C10 C11 C12 171.5(8) . . . . ?
C2 C10 C15 C14 -172.6(8) . . . . ?
C3 C2 C10 C11 -75.7(11) . . . . ?
C3 C2 C10 C15 97.7(11) . . . . ?
C4 C1 C2 C3 -178.9(10) . . . . ?
C4 C1 C2 C10 1.4(18) . . . . ?
C10 C2 C3 N2 179.5(8) . . . . ?
C10 C2 C3 C7 1.6(16) . . . . ?
C10 C11 C12 C13 0.2(14) . . . . ?
C10 C11 C12 C16 -172.0(8) . . . . ?
C11 C10 C15 C14 0.7(13) . . . . ?
C11 C12 C13 C14 3.3(15) . . . . ?
C11 C12 C16 N13 175.1(10) . . . . ?
C12 C13 C14 C15 -4.6(15) . . . . ?
C13 C12 C16 N13 3.3(16) . . . . ?
C13 C14 C15 C10 2.4(14) . . . . ?
C15 C10 C11 C12 -2.1(13) . . . . ?
C16 N13 C17 C18 97.0(11) . . . . ?
C16 C12 C13 C14 175.2(9) . . . . ?
C17 N13 C16 C12 -172.8(9) . . . . ?
C17 C18 C19 N14 65.2(11) . . . . ?
C19 N14 C20 C21 -178.8(8) . . . . ?
C20 N14 C19 C18 -140.7(9) . . . . ?
C20 C21 C22 C23 176.8(7) . . . . ?
C20 C21 C26 C25 -178.7(8) . . . . ?
C21 C22 C23 C24 1.5(11) . . . . ?
C21 C22 C23 C27 -179.1(7) . . . . ?
C22 C21 C26 C25 -1.1(13) . . . . ?
C22 C23 C24 C25 -0.3(12) . . . . ?
C22 C23 C27 C28 -102.2(10) . . . . ?
C22 C23 C27 C29 80.8(12) . . . . ?
C23 C24 C25 C26 -1.5(13) . . . . ?
C23 C27 C28 N7 -176.2(8) . . . . ?
C23 C27 C28 C30 2.9(16) . . . . ?
C23 C27 C29 N8 178.1(8) . . . . ?
C23 C27 C29 C33 -1.6(17) . . . . ?
C24 C23 C27 C28 77.2(12) . . . . ?
C24 C23 C27 C29 -99.7(11) . . . . ?
C24 C25 C26 C21 2.2(14) . . . . ?
C26 C21 C22 C23 -0.8(12) . . . . ?
C27 C23 C24 C25 -179.8(7) . . . . ?
C27 C28 C30 C31 119.3(10) . . . . ?
C27 C28 C30 C32 -111.1(10) . . . . ?
C27 C29 C33 C34 -87.6(14) . . . . ?
C27 C29 C33 C35 79.8(14) . . . . ?
C28 N7 N8 Au5A -180.0(5) . . . . ?
C28 N7 N8 Au5B 156.0(6) . . . . ?
C28 N7 N8 Au5C -162.6(6) . . . . ?
C28 N7 N8 C29 3.1(10) . . . . ?
C28 C27 C29 N8 0.7(11) . . . . ?
C28 C27 C29 C33 -179.0(10) . . . . ?
C29 C27 C28 N7 1.2(11) . . . . ?
C29 C27 C28 C30 -179.7(9) . . . . ?
C36 N3 N4 Au3A -178.6(6) . . . . ?
C36 N3 N4 Au3B 159.8(6) . . . . ?
C36 N3 N4 Au3C -159.7(7) . . . . ?
C36 N3 N4 C38 2.4(10) . . . . ?
C36 C37 C38 N4 0.2(11) . . . . ?
C36 C37 C38 C42 179.6(10) . . . . ?
C36 C37 C45 C46 105.2(11) . . . . ?
C36 C37 C45 C50 -73.9(12) . . . . ?
C37 C36 C39 C40 115.0(11) . . . . ?
C37 C36 C39 C41 -118.0(10) . . . . ?
C37 C38 C42 C43 84.1(13) . . . . ?
C37 C38 C42 C44 -41.0(15) . . . . ?
C37 C45 C46 C47 177.7(7) . . . . ?
C37 C45 C50 C49 -177.8(7) . . . . ?
C38 C37 C45 C46 -75.6(12) . . . . ?
C38 C37 C45 C50 105.3(11) . . . . ?
C39 C36 C37 C38 -177.3(10) . . . . ?
C39 C36 C37 C45 2.1(17) . . . . ?
C45 C37 C38 N4 -179.2(9) . . . . ?
C45 C37 C38 C42 0.2(18) . . . . ?
C45 C46 C47 C48 0.7(11) . . . . ?
C45 C46 C47 C51 -177.9(7) . . . . ?
C46 C45 C50 C49 3.1(11) . . . . ?
C46 C47 C48 C49 2.0(11) . . . . ?
C46 C47 C51 N15 178.4(7) . . . . ?
C47 C48 C49 C50 -2.1(11) . . . . ?
C48 C47 C51 N15 -0.2(12) . . . . ?
C48 C49 C50 C45 -0.4(12) . . . . ?
C50 C45 C46 C47 -3.2(11) . . . . ?
C51 N15 C52 C53 -123.1(8) . . . . ?
C51 C47 C48 C49 -179.4(7) . . . . ?
C52 N15 C51 C47 -176.4(7) . . . . ?
C52 C53 C54 N16 77.4(11) . . . . ?
C54 N16 C55 C56 -179.0(7) . . . . ?
C55 N16 C54 C53 -113.5(9) . . . . ?
C55 C56 C57 C58 -178.8(7) . . . . ?
C55 C56 C61 C60 179.5(7) . . . . ?
C56 C57 C58 C59 -0.8(12) . . . . ?
C57 C56 C61 C60 -0.8(11) . . . . ?
C57 C58 C59 C60 -0.8(11) . . . . ?
C58 C59 C60 C61 1.5(11) . . . . ?
C58 C59 C60 C62 -178.8(7) . . . . ?
C59 C60 C61 C56 -0.7(11) . . . . ?
C59 C60 C62 C63 102.3(11) . . . . ?
C59 C60 C62 C64 -71.7(12) . . . . ?
C60 C62 C63 N9 -176.4(8) . . . . ?
C60 C62 C63 C65 7.0(17) . . . . ?
C60 C62 C64 N10 177.2(8) . . . . ?
C60 C62 C64 C68 -4.4(16) . . . . ?
C61 C56 C57 C58 1.6(12) . . . . ?
C61 C60 C62 C63 -78.1(12) . . . . ?
C61 C60 C62 C64 108.0(10) . . . . ?
C62 C60 C61 C56 179.6(7) . . . . ?
C62 C63 C65 C66 -48.2(14) . . . . ?
C62 C63 C65 C67 77.5(13) . . . . ?
C62 C64 C68 C69 105.6(10) . . . . ?
C62 C64 C68 C70 -126.6(10) . . . . ?
C63 N9 N10 Au6A 171.4(6) . . . . ?
C63 N9 N10 Au6B 146.1(6) . . . . ?
C63 N9 N10 Au6C 177.2(11) . . . . ?
C63 N9 N10 C64 1.0(10) . . . . ?
C63 C62 C64 N10 2.1(10) . . . . ?
C63 C62 C64 C68 -179.5(9) . . . . ?
C64 C62 C63 N9 -1.5(11) . . . . ?
C64 C62 C63 C65 -178.1(9) . . . . ?
C71 N5 N6 Au1A -177.9(5) . . . . ?
C71 N5 N6 Au1B 165.3(6) . . . . ?
C71 N5 N6 Au1C -155.8(6) . . . . ?
C71 N5 N6 C73 0.7(9) . . . . ?
C71 C72 C73 N6 2.2(9) . . . . ?
C71 C72 C73 C77 -179.4(9) . . . . ?
C71 C72 C80 C81 51.1(11) . . . . ?
C71 C72 C80 C85 -127.9(9) . . . . ?
C72 C71 C74 C75 115.9(10) . . . . ?
C72 C71 C74 C76 -117.4(10) . . . . ?
C72 C73 C77 C78 125.5(9) . . . . ?
C72 C73 C77 C79 -106.9(10) . . . . ?
C72 C80 C81 C82 179.7(6) . . . . ?
C72 C80 C85 C84 179.4(6) . . . . ?
C73 C72 C80 C81 -126.2(9) . . . . ?
C73 C72 C80 C85 54.8(11) . . . . ?
C74 C71 C72 C73 -177.4(9) . . . . ?
C74 C71 C72 C80 4.8(15) . . . . ?
C80 C72 C73 N6 179.9(7) . . . . ?
C80 C72 C73 C77 -1.6(15) . . . . ?
C80 C81 C82 C83 2.4(11) . . . . ?
C80 C81 C82 C86 -176.0(6) . . . . ?
C81 C80 C85 C84 0.4(10) . . . . ?
C81 C82 C83 C84 -2.7(11) . . . . ?
C81 C82 C86 N17 -10.4(12) . . . . ?
C82 C83 C84 C85 1.8(12) . . . . ?
C83 C82 C86 N17 171.2(7) . . . . ?
C83 C84 C85 C80 -0.6(11) . . . . ?
C85 C80 C81 C82 -1.3(10) . . . . ?
C86 N17 C87 C88 -127.7(8) . . . . ?
C86 C82 C83 C84 175.7(7) . . . . ?
C87 N17 C86 C82 176.4(7) . . . . ?
C87 C88 C89 N18 -167.0(7) . . . . ?
C89 N18 C90 C91 -177.9(7) . . . . ?
C90 N18 C89 C88 -114.0(9) . . . . ?
C90 C91 C92 C93 -177.7(7) . . . . ?
C90 C91 C96 C95 -179.3(7) . . . . ?
C91 C92 C93 C94 -1.7(11) . . . . ?
C91 C92 C93 C97 174.8(7) . . . . ?
C92 C91 C96 C95 2.7(11) . . . . ?
C92 C93 C94 C95 0.4(11) . . . . ?
C92 C93 C97 C98 -71.4(12) . . . . ?
C92 C93 C97 C99 109.1(11) . . . . ?
C93 C94 C95 C96 2.4(12) . . . . ?
C93 C97 C98 N11 179.0(9) . . . . ?
C93 C97 C98 C100 -0.1(18) . . . . ?
C93 C97 C99 N12 -178.2(9) . . . . ?
C93 C97 C99 C103 0.3(19) . . . . ?
C94 C93 C97 C98 105.0(10) . . . . ?
C94 C93 C97 C99 -74.5(13) . . . . ?
C94 C95 C96 C91 -3.9(12) . . . . ?
C96 C91 C92 C93 0.2(11) . . . . ?
C97 C93 C94 C95 -176.1(7) . . . . ?
C97 C98 C100 C101 81.2(14) . . . . ?
C97 C98 C100 C102 -45.9(15) . . . . ?
C97 C99 C103 C104 -30.1(17) . . . . ?
C97 C99 C103 C105 87.9(13) . . . . ?
C98 N11 N12 Au4A 177.7(6) . . . . ?
C98 N11 N12 Au4B 153.8(7) . . . . ?
C98 N11 N12 Au4C -160.2(8) . . . . ?
C98 N11 N12 C99 1.3(11) . . . . ?
C98 C97 C99 N12 2.2(11) . . . . ?
C98 C97 C99 C103 -179.3(10) . . . . ?
C99 C97 C98 N11 -1.4(12) . . . . ?
C99 C97 C98 C100 179.5(11) . . . . ?
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
0.9995 0.0009 -0.9999 -0.0008 0.0965 0.0461
-0.9995 -0.0009 0.9999 0.0008 -0.0965 -0.0461
0.0008 -0.0002 0.9995 -0.0314 0.0079 -0.0557
-0.0008 0.0002 -0.9995 0.0314 -0.0079 0.0557
-0.0005 1.0005 -0.9997 0.0960 0.0417 0.0055
0.0005 -1.0005 0.9997 -0.0960 -0.0417 -0.0055
0.0003 1.0003 -0.0002 0.0646 0.0496 -0.0502
-0.0003 -1.0003 0.0002 -0.0646 -0.0496 0.0502
-0.0011 -1.0001 -0.9993 -0.0332 -0.0575 0.1059
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 0.273 0.243 0.773 1369.8 319.8 '8 DCM'
2 0.347 0.864 0.416 7.2 0.0 ?
3 0.653 0.136 0.584 7.2 0.0 ?
