# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1N
_database_code_depnum_ccdc_archive 'CCDC 2162085'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C70 H60 Au2 N4 O6 P2)'
_chemical_formula_sum            'C35 H30 Au N2 O3 P'
_chemical_formula_weight         754.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H30 Au1 N2 O3 P1'
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'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.42947(17)
_cell_length_b                   12.6315(2)
_cell_length_c                   22.1433(4)
_cell_angle_alpha                73.6773(15)
_cell_angle_beta                 80.9946(13)
_cell_angle_gamma                71.2088(14)
_cell_volume                     3150.26(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22963
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      78.1430
_cell_measurement_theta_min      3.7490
_shelx_estimated_absorpt_T_max   0.515
_shelx_estimated_absorpt_T_min   0.348
_exptl_absorpt_coefficient_mu    9.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.235
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -11.00   0.50    0.85    --  -47.35 118.00 103.00  158
  2  ω   -118.00 -51.00   0.50    0.85    --  -47.35-157.00-136.00  134
  3  ω    -96.00 -71.00   0.50    0.85    --  -47.35 157.00-101.00   50
  4  ω     53.00  84.00   0.50    0.85    --   47.35 157.00-101.00   62
  5  ω     55.00 114.00   0.50    0.85    --   47.35-157.00-136.00  118
  6  ω     45.00  77.00   0.50    0.85    --   47.35-118.00  18.00   64
  7  ω   -106.00 -65.00   0.50    4.50    -- -106.00 118.00 103.00   82
  8  ω   -132.00 -93.00   0.50    4.50    -- -106.00 157.00-101.00   78
  9  ω   -152.00-127.00   0.50    4.50    -- -106.00-118.00  18.00   50
 10  ω     61.00  88.00   0.50    4.50    --  113.25-118.00  18.00   54
 11  ω     88.00 130.00   0.50    4.50    --  113.25 118.00 103.00   84
 12  ω    104.00 131.00   0.50    4.50    --  113.25-157.00-136.00   54
 13  ω     42.00 100.00   0.50    4.50    --  113.25-157.00-136.00  116
 14  ω    112.00 137.00   0.50    4.50    --  113.25 157.00-101.00   50
 15  ω   -117.00 -75.00   0.50    0.85    --  -47.35-125.00  60.00   84
 16  ω   -115.00 -89.00   0.50    0.85    --  -47.35-125.00-180.00   52
 17  ω     30.00 117.00   0.50    0.85    --   47.35  77.00 -90.00  174
 18  ω    -27.00  19.00   0.50    0.85    --   47.35 -19.00-180.00   92
 19  ω    -25.00  26.00   0.50    0.85    --   47.35 -19.00 -60.00  102
 20  ω    -27.00  26.00   0.50    0.85    --   47.35 -19.00-150.00  106
 21  ω   -107.00 -39.00   0.50    4.50    -- -106.00 108.00-179.19  136
 22  ω    -70.00 -34.00   0.50    4.50    -- -106.00  61.00  90.00   72
 23  ω   -120.00 -45.00   0.50    4.50    -- -106.00 136.00-153.27  150
 24  ω   -126.00 -99.00   0.50    4.50    -- -106.00 144.00   9.77   54
 25  ω    -67.00 -34.00   0.50    4.50    -- -106.00  61.00 150.00   66
 26  ω   -175.00-149.00   0.50    4.50    -- -106.00 -15.00-150.00   52
 27  ω   -141.00-107.00   0.50    4.50    -- -106.00 -15.00-150.00   68
 28  ω    -71.00 -34.00   0.50    4.50    -- -106.00  61.00  60.00   74
 29  ω    -85.00 -41.00   0.50    4.50    -- -106.00 144.00-154.17   88
 30  ω   -130.00 -69.00   0.50    4.50    -- -106.00 151.00 -48.88  122
 31  ω   -108.00 -34.00   0.50    4.50    -- -106.00 110.00 -39.21  148
 32  ω   -126.00 -92.00   0.50    4.50    -- -106.00 144.00-154.17   68
 33  ω   -105.00 -79.00   0.50    4.50    -- -106.00 112.00-128.23   52
 34  ω    -80.00 -55.00   0.50    4.50    -- -106.00  77.00 -30.00   50
 35  ω    -71.00 -33.00   0.50    4.50    -- -106.00  61.00-120.00   76
 36  ω    -70.00 -44.00   0.50    4.50    -- -106.00 144.00   9.77   52
 37  ω   -119.00 -51.00   0.50    4.50    -- -106.00-157.00-136.00  136
 38  ω   -176.00 -93.00   0.50    4.50    -- -106.00 -45.00 -60.00  166
 39  ω     46.00  73.00   0.50    4.50    --  113.25 -77.00  30.00   54
 40  ω     69.00 106.00   0.50    4.50    --  113.25 -77.00  60.00   74
 41  ω     46.00  75.00   0.50    4.50    --  113.25 -94.00-150.00   58
 42  ω    148.00 177.00   0.50    4.50    --  113.25  77.00  90.00   58
 43  ω    104.00 178.00   0.50    4.50    --  113.25  30.00-150.00  148
 44  ω     92.00 142.00   0.50    4.50    --  113.25  77.00  90.00  100
 45  ω    100.00 176.00   0.50    4.50    --  113.25  15.00-180.00  152
 46  ω     51.00  98.00   0.50    4.50    --  113.25-125.00 -30.00   94
 47  ω     71.00 109.00   0.50    4.50    --  113.25-125.00  90.00   76
 48  ω     46.00  71.00   0.50    4.50    --  113.25 -61.00  90.00   50
 49  ω     49.00 108.00   0.50    4.50    --  113.25-125.00-150.00  118
 50  ω    100.00 178.00   0.50    4.50    --  113.25  15.00  30.00  156
 51  ω     43.00  70.00   0.50    4.50    --  113.25 -61.00  30.00   54
 52  ω     73.00  98.00   0.50    4.50    --  113.25-125.00 -90.00   50
 53  ω    101.00 170.00   0.50    4.50    --  113.25  45.00  90.00  138
 54  ω     42.00  67.00   0.50    4.50    --  113.25 -61.00 150.00   50
 55  ω     80.00 105.00   0.50    4.50    --  113.25 -77.00  30.00   50
 56  ω     44.00  71.00   0.50    4.50    --  113.25 -77.00   0.00   54
 57  ω     43.00  71.00   0.50    4.50    --  113.25 -61.00-150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0503142000
_diffrn_orient_matrix_UB_12      -0.0991825000
_diffrn_orient_matrix_UB_13      0.0353271000
_diffrn_orient_matrix_UB_21      -0.0013689000
_diffrn_orient_matrix_UB_22      0.0306155000
_diffrn_orient_matrix_UB_23      0.0627862000
_diffrn_orient_matrix_UB_31      -0.1212364000
_diffrn_orient_matrix_UB_32      0.0830511000
_diffrn_orient_matrix_UB_33      -0.0096531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11390
_reflns_number_total             13146
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.627
_refine_diff_density_min         -1.457
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         13146
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.048
_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)+(0.0749P)²+16.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C50 \\sim C55-C54
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C43) = Uanis(C42) = Uanis(C47) = Uanis(C46) = Uanis(C45) = Uanis(C44)
Uanis(C34) = Uanis(C35) = Uanis(C33) = Uanis(C68) = Uanis(C68A)
Uanis(C62A) = Uanis(C50A)
Uanis(C55A) = Uanis(C55)
Uanis(O2) = Uanis(O6) = Uanis(O6A)
4. Others
 Sof(C62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(C66A)=
 Sof(H66A)=Sof(C67A)=Sof(H67A)=Sof(O6A)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 1-FVAR(1)
 Sof(C62)=Sof(C63)=Sof(H63)=Sof(C67)=Sof(H67)=Sof(O6)=Sof(C64)=Sof(H64)=
 Sof(C66)=Sof(H66)=Sof(C65)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(1)
 Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=Sof(C42A)=Sof(C47A)=Sof(H47A)=
 Sof(C46A)=Sof(H46A)=1-FVAR(2)
 Sof(C44)=Sof(H44)=Sof(C46)=Sof(H46)=Sof(C43)=Sof(H43)=Sof(C42)=Sof(C47)=
 Sof(H47)=FVAR(2)
 Fixed Sof: N3(0.6) N4(0.6) C50(0.61194) C55A(0.38806) H55A(0.38806)
 C51(0.61194) H51(0.61194) C54(0.61194) H54(0.61194) C52(0.61194) H52(0.61194)
 O4(0.61194) C53(0.61194) C70(0.61194) H70A(0.61194) H70B(0.61194)
 H70C(0.61194) N2AA(0.4) N1AA(0.4) C51A(0.38806) H51A(0.38806) C50A(0.38806)
 C55(0.61194) H55(0.61194) C54A(0.38806) H54A(0.38806) C53A(0.38806)
 C52A(0.38806) H52A(0.38806) O4A(0.38806) C70A(0.38806) H70D(0.38806)
 H70E(0.38806) H70F(0.38806)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C61(H61), C17(H17), C40(H40), C31(H31), C22(H22),
 C32(H32), C26(H26), C23(H23), C16(H16), C25(H25), C60(H60), C57(H57), C28(H28),
  C29(H29), C36(H36), C37(H37), C39(H39), C9(H9), C55A(H55A), C8(H8), C58(H58),
 C51(H51), C54(H54), C3(H3), C2(H2), C11(H11), C4(H4), C38(H38), C5(H5), C1(H1),
  C12(H12), C52(H52), C63(H63), C67(H67), C64(H64), C66(H66), C63A(H63A),
 C64A(H64A), C66A(H66A), C67A(H67A), C51A(H51A), C55(H55), C54A(H54A),
 C52A(H52A), C44(H44), C46(H46), C43(H43), C47(H47), C44A(H44A), C43A(H43A),
 C47A(H47A), C46A(H46A)
5.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C68(H68A,H68B,H68C), C68A(H68D,H68E,H68F),
 C70A(H70D,H70E,H70F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48469(2) 0.33890(2) 0.29108(2) 0.03538(9) Uani 1 1 d . . . . .
Au2 Au 0.23826(2) 0.39631(2) 0.25980(2) 0.03908(10) Uani 1 1 d . . . . .
P1 P 0.47846(13) 0.40735(14) 0.37659(8) 0.0348(3) Uani 1 1 d . . . . .
P2 P 0.23046(16) 0.54591(17) 0.17315(10) 0.0458(4) Uani 1 1 d . . . . .
O1 O 0.4442(5) 0.0978(5) 0.6335(3) 0.0496(12) Uani 1 1 d . . . . .
O2 O 0.9142(5) 0.5157(6) 0.3703(4) 0.0684(14) Uani 1 1 d . . . . .
O3 O 0.1363(5) 0.8684(5) 0.3606(3) 0.0637(17) Uani 1 1 d . . . . .
C13 C 0.5361(7) 0.2482(8) 0.1654(4) 0.0534(19) Uani 1 1 d . . . . .
N3 N 0.1311(9) -0.1712(10) 0.6360(6) 0.035(2) Uani 0.6 1 d . . P A 1
C20 C 0.5257(6) 0.1967(6) 0.4645(3) 0.0402(15) Uani 1 1 d . . . . .
H20 H 0.5729 0.1686 0.4308 0.048 Uiso 1 1 calc R . . . .
N4 N 0.1954(13) -0.1082(13) 0.6260(7) 0.037(3) Uani 0.6 1 d . . P A 1
C50 C 0.2299(16) 0.508(3) 0.1017(16) 0.053(7) Uani 0.6119 1 d D . P B 1
C49 C 0.2252(6) 0.2757(6) 0.3376(3) 0.0396(14) Uani 1 1 d . . . . .
C15 C 0.4601(5) 0.3120(6) 0.4530(3) 0.0359(13) Uani 1 1 d . . . . .
C19 C 0.5237(6) 0.1219(6) 0.5238(4) 0.0434(16) Uani 1 1 d . . . . .
H19 H 0.5697 0.0438 0.5306 0.052 Uiso 1 1 calc R . . . .
C61 C 0.0262(6) 0.6574(7) 0.2310(4) 0.0457(16) Uani 1 1 d . . . . .
H61 H 0.0376 0.5866 0.2624 0.055 Uiso 1 1 calc R . . . .
C56 C 0.1052(6) 0.6664(7) 0.1791(4) 0.0464(16) Uani 1 1 d . . . . .
C17 C 0.3852(6) 0.2777(6) 0.5618(3) 0.0393(14) Uani 1 1 d . . . . .
H17 H 0.3359 0.3055 0.5949 0.047 Uiso 1 1 calc R . . . .
C40 C 0.2127(7) -0.2649(7) 0.7437(4) 0.0514(18) Uani 1 1 d . . . . .
H40 H 0.2678 -0.2245 0.7368 0.062 Uiso 1 1 calc R . . . .
C21 C 0.6124(6) 0.4354(6) 0.3790(3) 0.0387(14) Uani 1 1 d . . . . .
O5 O -0.1743(7) 0.9493(7) 0.1952(4) 0.094(3) Uani 1 1 d . . . . .
C30 C 0.2090(6) 0.7599(7) 0.3665(4) 0.0475(17) Uani 1 1 d . . . . .
C48 C 0.2113(6) 0.2056(7) 0.3863(4) 0.0443(17) Uani 1 1 d . . . . .
C31 C 0.1832(7) 0.6702(8) 0.3535(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.1097 0.6816 0.3410 0.073 Uiso 1 1 calc R . . . .
C22 C 0.6765(6) 0.3908(6) 0.4306(3) 0.0395(14) Uani 1 1 d . . . . .
H22 H 0.6504 0.3433 0.4676 0.047 Uiso 1 1 calc R . . . .
C27 C 0.3709(5) 0.5449(6) 0.3769(3) 0.0350(13) Uani 1 1 d . . . . .
C24 C 0.8161(6) 0.4861(7) 0.3761(4) 0.0446(16) Uani 1 1 d . . . . .
C32 C 0.2644(6) 0.5640(7) 0.3586(4) 0.053(2) Uani 1 1 d . . . . .
H32 H 0.2462 0.5031 0.3493 0.063 Uiso 1 1 calc R . . . .
C26 C 0.6525(6) 0.5058(7) 0.3243(4) 0.0437(16) Uani 1 1 d . . . . .
H26 H 0.6102 0.5352 0.2879 0.052 Uiso 1 1 calc R . . . .
C23 C 0.7795(6) 0.4142(6) 0.4294(4) 0.0425(16) Uani 1 1 d . . . . .
H23 H 0.8240 0.3811 0.4649 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3890(6) 0.3512(6) 0.5027(3) 0.0384(14) Uani 1 1 d . . . . .
H16 H 0.3428 0.4292 0.4956 0.046 Uiso 1 1 calc R . . . .
C25 C 0.7516(6) 0.5326(7) 0.3230(4) 0.0470(17) Uani 1 1 d . . . . .
H25 H 0.7764 0.5821 0.2864 0.056 Uiso 1 1 calc R . . . .
C18 C 0.4531(6) 0.1624(6) 0.5736(4) 0.0428(15) Uani 1 1 d . . . . .
C60 C -0.0680(7) 0.7486(8) 0.2379(4) 0.0554(19) Uani 1 1 d . . . . .
H60 H -0.1207 0.7401 0.2736 0.066 Uiso 1 1 calc R . . . .
C57 C 0.0838(8) 0.7718(7) 0.1341(5) 0.060(2) Uani 1 1 d . . . . .
H57 H 0.1382 0.7823 0.0994 0.072 Uiso 1 1 calc R . . . .
N2 N 0.6443(9) 0.0672(8) -0.0513(4) 0.080(3) Uani 1 1 d . . . . .
C41 C 0.1398(7) -0.2419(7) 0.6978(4) 0.053(2) Uani 1 1 d . . . . .
C28 C 0.3947(6) 0.6350(7) 0.3924(4) 0.0474(17) Uani 1 1 d . . . . .
H28 H 0.4671 0.6230 0.4065 0.057 Uiso 1 1 calc R . . . .
C35 C 0.5206(8) -0.0183(9) 0.6491(6) 0.0708(14) Uani 1 1 d . . . . .
H35A H 0.5055 -0.0642 0.6241 0.106 Uiso 1 1 calc GR . . . .
H35B H 0.5085 -0.0535 0.6941 0.106 Uiso 1 1 calc GR . . . .
H35C H 0.5996 -0.0159 0.6396 0.106 Uiso 1 1 calc GR . . . .
C29 C 0.3144(7) 0.7398(7) 0.3874(4) 0.0499(18) Uani 1 1 d . . . . .
H29 H 0.3312 0.7998 0.3986 0.060 Uiso 1 1 calc R . . . .
C36 C 0.0580(6) -0.2988(9) 0.7084(5) 0.062(3) Uani 1 1 d . . . . .
H36 H 0.0074 -0.2832 0.6769 0.074 Uiso 1 1 calc R . . . .
C37 C 0.0501(8) -0.3775(10) 0.7644(5) 0.067(3) Uani 1 1 d . . . . .
H37 H -0.0065 -0.4164 0.7718 0.081 Uiso 1 1 calc R . . . .
C10 C 0.5679(8) 0.2080(7) 0.1088(4) 0.0527(19) Uani 1 1 d . . . . .
N1 N 0.7456(9) 0.0204(8) -0.0638(4) 0.080(3) Uani 1 1 d . . . . .
C33 C 0.0345(8) 0.8977(10) 0.3293(5) 0.0708(14) Uani 1 1 d . . . . .
H33A H 0.0542 0.8807 0.2877 0.106 Uiso 1 1 calc GR . . . .
H33B H -0.0052 0.9801 0.3242 0.106 Uiso 1 1 calc GR . . . .
H33C H -0.0152 0.8524 0.3545 0.106 Uiso 1 1 calc GR . . . .
C39 C 0.2064(9) -0.3451(9) 0.7991(4) 0.062(2) Uani 1 1 d . . . . .
H39 H 0.2585 -0.3631 0.8302 0.075 Uiso 1 1 calc R . . . .
C9 C 0.6812(9) 0.1561(10) 0.0909(5) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.7393 0.1532 0.1150 0.084 Uiso 1 1 calc R . . . .
C55A C 0.198(6) 0.396(5) 0.113(4) 0.049(5) Uani 0.3881 1 d . . P B 2
H55A H 0.2183 0.3374 0.1501 0.059 Uiso 0.3881 1 calc R . P B 2
C59 C -0.0861(8) 0.8524(8) 0.1930(5) 0.059(2) Uani 1 1 d . . . . .
C62 C 0.3414(19) 0.6153(18) 0.1694(11) 0.039(4) Uani 0.508(10) 1 d . . P B 1
C34 C 0.9843(8) 0.4652(10) 0.4220(5) 0.0708(14) Uani 1 1 d . . . . .
H34A H 1.0556 0.4859 0.4106 0.106 Uiso 1 1 calc GR . . . .
H34B H 1.0011 0.3811 0.4322 0.106 Uiso 1 1 calc GR . . . .
H34C H 0.9445 0.4938 0.4587 0.106 Uiso 1 1 calc GR . . . .
C8 C 0.7119(10) 0.1082(10) 0.0390(5) 0.074(3) Uani 1 1 d . . . . .
H8 H 0.7896 0.0719 0.0282 0.089 Uiso 1 1 calc R . . . .
C69 C -0.2448(13) 0.9484(13) 0.2512(8) 0.115(6) Uani 1 1 d . . . . .
H69A H -0.3008 1.0246 0.2482 0.172 Uiso 1 1 calc GR . . . .
H69B H -0.1984 0.9301 0.2868 0.172 Uiso 1 1 calc GR . . . .
H69C H -0.2846 0.8901 0.2578 0.172 Uiso 1 1 calc GR . . . .
C6 C 0.7599(11) -0.0274(9) -0.1183(5) 0.073(3) Uani 1 1 d . . . . .
C58 C -0.0136(9) 0.8611(9) 0.1384(5) 0.069(3) Uani 1 1 d . . . . .
H58 H -0.0312 0.9280 0.1044 0.082 Uiso 1 1 calc R . . . .
C51 C 0.256(2) 0.5712(17) 0.0440(9) 0.065(5) Uani 0.6119 1 d . . P B 1
H51 H 0.2805 0.6367 0.0399 0.077 Uiso 0.6119 1 calc R . P B 1
C54 C 0.163(4) 0.373(4) 0.0560(17) 0.101(15) Uani 0.6119 1 d D . P B 1
H54 H 0.1351 0.3098 0.0599 0.121 Uiso 0.6119 1 calc R . P B 1
C3 C 0.8085(12) -0.1210(10) -0.2220(5) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.8254 -0.1477 -0.2594 0.098 Uiso 1 1 calc R . . . .
C2 C 0.7003(11) -0.0869(12) -0.1983(6) 0.091(4) Uani 1 1 d . . . . .
H2 H 0.6409 -0.0967 -0.2165 0.109 Uiso 1 1 calc R . . . .
C7 C 0.6266(9) 0.1149(9) 0.0035(4) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.4867(9) 0.2195(12) 0.0689(5) 0.083(4) Uani 1 1 d . . . . .
H11 H 0.4094 0.2595 0.0780 0.099 Uiso 1 1 calc R . . . .
C4 C 0.6748(12) -0.0365(12) -0.1466(6) 0.093(4) Uani 1 1 d . . . . .
H4 H 0.5977 -0.0087 -0.1314 0.111 Uiso 1 1 calc R . . . .
C38 C 0.1217(10) -0.4004(9) 0.8090(5) 0.068(3) Uani 1 1 d . . . . .
H38 H 0.1147 -0.4548 0.8478 0.082 Uiso 1 1 calc R . . . .
C5 C 0.8728(13) -0.0704(13) -0.1386(7) 0.095(4) Uani 1 1 d . . . . .
H5 H 0.9326 -0.0681 -0.1175 0.114 Uiso 1 1 calc R . . . .
C1 C 0.8962(13) -0.1168(13) -0.1906(6) 0.096(4) Uani 1 1 d . . . . .
H1 H 0.9732 -0.1465 -0.2053 0.115 Uiso 1 1 calc R . . . .
C12 C 0.5157(11) 0.1734(12) 0.0157(5) 0.089(4) Uani 1 1 d . . . . .
H12 H 0.4591 0.1829 -0.0113 0.106 Uiso 1 1 calc R . . . .
C52 C 0.245(2) 0.5389(16) -0.0087(7) 0.074(5) Uani 0.6119 1 d . . P B 1
H52 H 0.2667 0.5796 -0.0493 0.089 Uiso 0.6119 1 calc R . P B 1
O4 O 0.195(2) 0.4208(14) -0.0575(6) 0.106(6) Uani 0.6119 1 d . . P B 1
C14 C 0.5125(6) 0.2779(6) 0.2126(3) 0.0378(14) Uani 1 1 d . . . . .
C53 C 0.201(2) 0.4450(17) -0.0027(9) 0.069(5) Uani 0.6119 1 d . . P B 1
C70 C 0.150(3) 0.323(2) -0.0518(11) 0.106(9) Uani 0.6119 1 d . . P B 1
H70A H 0.1712 0.2962 -0.0906 0.159 Uiso 0.6119 1 calc GR . P B 1
H70B H 0.0666 0.3487 -0.0450 0.159 Uiso 0.6119 1 calc GR . P B 1
H70C H 0.1816 0.2601 -0.0160 0.159 Uiso 0.6119 1 calc GR . P B 1
C63 C 0.334(2) 0.698(3) 0.1992(13) 0.055(6) Uani 0.508(10) 1 d . . P B 1
H63 H 0.2619 0.7295 0.2196 0.066 Uiso 0.508(10) 1 calc R . P B 1
C67 C 0.4507(18) 0.5642(18) 0.1421(12) 0.057(5) Uani 0.508(10) 1 d . . P B 1
H67 H 0.4626 0.5005 0.1245 0.068 Uiso 0.508(10) 1 calc R . P B 1
O6 O 0.6263(10) 0.7216(13) 0.1648(8) 0.0684(14) Uani 0.508(10) 1 d . . P B 1
C64 C 0.424(4) 0.740(3) 0.2022(18) 0.087(13) Uani 0.508(10) 1 d . . P B 1
H64 H 0.4139 0.7980 0.2241 0.104 Uiso 0.508(10) 1 calc R . P B 1
C66 C 0.543(3) 0.610(3) 0.141(2) 0.087(10) Uani 0.508(10) 1 d . . P B 1
H66 H 0.6143 0.5822 0.1197 0.104 Uiso 0.508(10) 1 calc R . P B 1
C65 C 0.524(4) 0.698(3) 0.174(2) 0.090(11) Uani 0.508(10) 1 d . . P B 1
N2AA N 0.1394(13) -0.1368(16) 0.5982(10) 0.044(4) Uani 0.4 1 d . . P A 2
N1AA N 0.183(2) -0.144(2) 0.6481(11) 0.037(5) Uani 0.4 1 d . . P A 2
C68 C 0.6155(17) 0.8132(19) 0.1899(11) 0.0708(14) Uani 0.508(10) 1 d . . P B 1
H68A H 0.5605 0.8823 0.1671 0.106 Uiso 0.508(10) 1 calc GR . P B 1
H68B H 0.6896 0.8272 0.1860 0.106 Uiso 0.508(10) 1 calc GR . P B 1
H68C H 0.5885 0.7949 0.2346 0.106 Uiso 0.508(10) 1 calc GR . P B 1
C62A C 0.356(2) 0.596(2) 0.1497(10) 0.041(4) Uani 0.492(10) 1 d . . P B 2
C63A C 0.363(3) 0.672(4) 0.1807(14) 0.071(10) Uani 0.492(10) 1 d . . P B 2
H63A H 0.3008 0.6971 0.2092 0.085 Uiso 0.492(10) 1 calc R . P B 2
C64A C 0.455(4) 0.715(4) 0.1735(19) 0.104(19) Uani 0.492(10) 1 d . . P B 2
H64A H 0.4550 0.7717 0.1939 0.124 Uiso 0.492(10) 1 calc R . P B 2
C65A C 0.543(2) 0.672(3) 0.137(3) 0.095(14) Uani 0.492(10) 1 d . . P B 2
C66A C 0.5384(17) 0.594(2) 0.1019(19) 0.092(11) Uani 0.492(10) 1 d . . P B 2
H66A H 0.6032 0.5652 0.0756 0.111 Uiso 0.492(10) 1 calc R . P B 2
C67A C 0.4437(19) 0.559(2) 0.1057(15) 0.075(8) Uani 0.492(10) 1 d . . P B 2
H67A H 0.4380 0.5125 0.0799 0.090 Uiso 0.492(10) 1 calc R . P B 2
O6A O 0.6452(11) 0.7038(13) 0.1160(8) 0.0684(14) Uani 0.492(10) 1 d . . P B 2
C68A C 0.6547(18) 0.785(2) 0.1500(12) 0.0708(14) Uani 0.492(10) 1 d . . P B 2
H68D H 0.7245 0.8074 0.1343 0.106 Uiso 0.492(10) 1 calc GR . P B 2
H68E H 0.6573 0.7482 0.1952 0.106 Uiso 0.492(10) 1 calc GR . P B 2
H68F H 0.5886 0.8541 0.1430 0.106 Uiso 0.492(10) 1 calc GR . P B 2
C51A C 0.197(4) 0.570(4) 0.041(2) 0.079(11) Uani 0.3881 1 d . . P B 2
H51A H 0.2185 0.6390 0.0314 0.095 Uiso 0.3881 1 calc R . P B 2
C50A C 0.201(3) 0.512(4) 0.102(2) 0.041(4) Uani 0.3881 1 d . . P B 2
C55 C 0.177(3) 0.419(2) 0.107(2) 0.049(5) Uani 0.6119 1 d D . P B 1
H55 H 0.1473 0.3868 0.1477 0.059 Uiso 0.6119 1 calc R . P B 1
C54A C 0.161(2) 0.382(4) 0.060(2) 0.049(11) Uani 0.3881 1 d . . P B 2
H54A H 0.1494 0.3087 0.0672 0.059 Uiso 0.3881 1 calc R . P B 2
C53A C 0.140(2) 0.441(3) 0.0045(11) 0.054(6) Uani 0.3881 1 d . . P B 2
C52A C 0.165(3) 0.545(3) -0.0083(12) 0.067(7) Uani 0.3881 1 d . . P B 2
H52A H 0.1612 0.5960 -0.0493 0.080 Uiso 0.3881 1 calc R . P B 2
O4A O 0.104(2) 0.421(2) -0.0458(10) 0.084(6) Uani 0.3881 1 d . . P B 2
C70A C 0.071(3) 0.317(3) -0.035(2) 0.092(13) Uani 0.3881 1 d . . P B 2
H70D H 0.0345 0.3194 -0.0715 0.138 Uiso 0.3881 1 calc GR . P B 2
H70E H 0.0175 0.3113 0.0027 0.138 Uiso 0.3881 1 calc GR . P B 2
H70F H 0.1387 0.2495 -0.0280 0.138 Uiso 0.3881 1 calc GR . P B 2
C44 C 0.2376(17) 0.1391(19) 0.5004(10) 0.0398(12) Uani 0.65(3) 1 d . . P A 1
H44 H 0.2624 0.2043 0.4973 0.048 Uiso 0.65(3) 1 calc R . P A 1
C46 C 0.1565(14) 0.0311(16) 0.4547(9) 0.0398(12) Uani 0.65(3) 1 d . . P A 1
H46 H 0.1287 0.0201 0.4201 0.048 Uiso 0.65(3) 1 calc R . P A 1
C43 C 0.2374(16) 0.0569(12) 0.5579(7) 0.0398(12) Uani 0.65(3) 1 d . . P A 1
H43 H 0.2694 0.0624 0.5927 0.048 Uiso 0.65(3) 1 calc R . P A 1
C42 C 0.1914(14) -0.0325(13) 0.5648(8) 0.0398(12) Uani 0.65(3) 1 d . . P A 1
C47 C 0.1529(13) -0.0449(13) 0.5128(11) 0.0398(12) Uani 0.65(3) 1 d . . P A 1
H47 H 0.1233 -0.1075 0.5171 0.048 Uiso 0.65(3) 1 calc R . P A 1
C44A C 0.225(3) 0.118(2) 0.499(2) 0.046(8) Uani 0.35(3) 1 d . . P A 2
H44A H 0.2598 0.1726 0.5032 0.055 Uiso 0.35(3) 1 calc R . P A 2
C43A C 0.205(2) 0.038(3) 0.5519(11) 0.041(6) Uani 0.35(3) 1 d . . P A 2
H43A H 0.2195 0.0411 0.5923 0.049 Uiso 0.35(3) 1 calc R . P A 2
C42A C 0.1636(18) -0.0497(15) 0.5455(15) 0.029(6) Uani 0.35(3) 1 d . . P A 2
C47A C 0.1375(18) -0.0480(18) 0.4877(16) 0.035(6) Uani 0.35(3) 1 d . . P A 2
H47A H 0.1046 -0.1040 0.4840 0.042 Uiso 0.35(3) 1 calc R . P A 2
C46A C 0.158(2) 0.035(2) 0.4332(14) 0.036(6) Uani 0.35(3) 1 d . . P A 2
H46A H 0.1460 0.0337 0.3921 0.044 Uiso 0.35(3) 1 calc R . P A 2
C45 C 0.1997(6) 0.1239(6) 0.4454(3) 0.0398(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Au2 3.0559(4) . ?
Au1 P1 2.2737(16) . ?
Au1 C14 2.032(6) . ?
Au2 P2 2.2725(19) . ?
Au2 C49 1.977(7) . ?
P1 C15 1.811(7) . ?
P1 C21 1.821(7) . ?
P1 C27 1.821(6) . ?
P2 C50 1.78(4) . ?
P2 C56 1.811(8) . ?
P2 C62 1.84(2) . ?
P2 C62A 1.81(2) . ?
P2 C50A 1.87(5) . ?
O1 C18 1.358(10) . ?
O1 C35 1.448(11) . ?
O2 C24 1.364(9) . ?
O2 C34 1.420(12) . ?
O3 C30 1.361(9) . ?
O3 C33 1.431(12) . ?
C13 C10 1.436(12) . ?
C13 C14 1.171(11) . ?
N3 N4 1.255(19) . ?
N3 C41 1.406(15) . ?
C20 H20 0.9500 . ?
C20 C15 1.393(9) . ?
C20 C19 1.388(11) . ?
N4 C42 1.42(2) . ?
C50 C51 1.36(4) . ?
C50 C55 1.45(4) . ?
C49 C48 1.218(11) . ?
C15 C16 1.398(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.404(10) . ?
C61 H61 0.9500 . ?
C61 C56 1.395(11) . ?
C61 C60 1.376(12) . ?
C56 C57 1.394(12) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(10) . ?
C17 C18 1.402(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(12) . ?
C40 C39 1.363(13) . ?
C21 C22 1.375(10) . ?
C21 C26 1.412(11) . ?
O5 C59 1.362(11) . ?
O5 C69 1.402(15) . ?
C30 C31 1.384(12) . ?
C30 C29 1.381(11) . ?
C48 C45 1.441(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(10) . ?
C27 C32 1.371(10) . ?
C27 C28 1.403(10) . ?
C24 C23 1.387(12) . ?
C24 C25 1.404(11) . ?
C32 H32 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.373(11) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.381(13) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(13) . ?
N2 N1 1.231(14) . ?
N2 C7 1.458(12) . ?
C41 C36 1.380(14) . ?
C41 N1AA 1.58(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(11) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.367(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.341(15) . ?
C10 C9 1.394(13) . ?
C10 C11 1.390(13) . ?
N1 C6 1.458(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.400(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.391(13) . ?
C55A H55A 0.9500 . ?
C55A C50A 1.43(7) . ?
C55A C54A 1.40(6) . ?
C59 C58 1.389(14) . ?
C62 C63 1.35(4) . ?
C62 C67 1.42(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.386(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C6 C4 1.362(19) . ?
C6 C5 1.383(18) . ?
C58 H58 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.38(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.47(4) . ?
C54 C55 1.45(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.342(18) . ?
C3 C1 1.40(2) . ?
C2 H2 0.9500 . ?
C2 C4 1.407(16) . ?
C7 C12 1.363(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(13) . ?
C4 H4 0.9500 . ?
C38 H38 0.9500 . ?
C5 H5 0.9500 . ?
C5 C1 1.386(16) . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.42(3) . ?
O4 C53 1.35(2) . ?
O4 C70 1.48(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.42(5) . ?
C67 H67 0.9500 . ?
C67 C66 1.43(4) . ?
O6 C65 1.37(4) . ?
O6 C68 1.38(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.32(7) . ?
C66 H66 0.9500 . ?
C66 C65 1.43(4) . ?
N2AA N1AA 1.27(3) . ?
N2AA C42A 1.43(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C62A C63A 1.36(4) . ?
C62A C67A 1.40(3) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.39(5) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.32(7) . ?
C65A C66A 1.43(6) . ?
C65A O6A 1.43(3) . ?
C66A H66A 0.9500 . ?
C66A C67A 1.37(4) . ?
C67A H67A 0.9500 . ?
O6A C68A 1.48(3) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C51A H51A 0.9500 . ?
C51A C50A 1.33(7) . ?
C51A C52A 1.37(5) . ?
C55 H55 0.9500 . ?
C54A H54A 0.9500 . ?
C54A C53A 1.25(5) . ?
C53A C52A 1.39(4) . ?
C53A O4A 1.38(3) . ?
C52A H52A 0.9500 . ?
O4A C70A 1.44(5) . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.40(3) . ?
C44 C45 1.45(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.38(2) . ?
C46 C45 1.39(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.384(19) . ?
C42 C47 1.38(2) . ?
C47 H47 0.9500 . ?
C44A H44A 0.9500 . ?
C44A C43A 1.36(4) . ?
C44A C45 1.26(4) . ?
C43A H43A 0.9500 . ?
C43A C42A 1.42(3) . ?
C42A C47A 1.36(3) . ?
C47A H47A 0.9500 . ?
C47A C46A 1.41(3) . ?
C46A H46A 0.9500 . ?
C46A C45 1.48(3) . ?

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
P1 Au1 Au2 106.73(4) . . ?
C14 Au1 Au2 80.54(19) . . ?
C14 Au1 P1 172.3(2) . . ?
P2 Au2 Au1 100.63(5) . . ?
C49 Au2 Au1 85.3(2) . . ?
C49 Au2 P2 173.0(2) . . ?
C15 P1 Au1 116.4(2) . . ?
C15 P1 C21 104.0(3) . . ?
C15 P1 C27 106.1(3) . . ?
C21 P1 Au1 110.1(2) . . ?
C27 P1 Au1 114.8(2) . . ?
C27 P1 C21 104.2(3) . . ?
C50 P2 Au2 113.1(10) . . ?
C50 P2 C56 108.1(7) . . ?
C50 P2 C62 112.2(9) . . ?
C56 P2 Au2 111.3(3) . . ?
C56 P2 C62 99.4(7) . . ?
C56 P2 C62A 110.2(8) . . ?
C56 P2 C50A 99.7(13) . . ?
C62 P2 Au2 112.0(7) . . ?
C62A P2 Au2 117.2(7) . . ?
C62A P2 C50A 105.0(17) . . ?
C50A P2 Au2 111.9(15) . . ?
C18 O1 C35 117.8(7) . . ?
C24 O2 C34 116.9(8) . . ?
C30 O3 C33 118.1(7) . . ?
C14 C13 C10 177.9(9) . . ?
N4 N3 C41 109.9(15) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C15 121.6(6) . . ?
N3 N4 C42 114.1(17) . . ?
C51 C50 P2 123(2) . . ?
C51 C50 C55 120(3) . . ?
C55 C50 P2 116(3) . . ?
C48 C49 Au2 176.3(6) . . ?
C20 C15 P1 118.8(5) . . ?
C20 C15 C16 118.4(7) . . ?
C16 C15 P1 122.6(5) . . ?
C20 C19 H19 120.2 . . ?
C20 C19 C18 119.5(6) . . ?
C18 C19 H19 120.2 . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C56 121.6(8) . . ?
C61 C56 P2 120.2(6) . . ?
C57 C56 P2 122.9(7) . . ?
C57 C56 C61 116.9(8) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(6) . . ?
C18 C17 H17 119.6 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(8) . . ?
C22 C21 P1 123.6(6) . . ?
C22 C21 C26 118.7(7) . . ?
C26 C21 P1 117.7(5) . . ?
C59 O5 C69 117.3(9) . . ?
O3 C30 C31 124.2(7) . . ?
O3 C30 C29 116.7(7) . . ?
C29 C30 C31 119.1(7) . . ?
C49 C48 C45 176.9(8) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(7) . . ?
C32 C31 H31 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
C32 C27 P1 119.4(5) . . ?
C32 C27 C28 118.4(6) . . ?
C28 C27 P1 122.1(5) . . ?
O2 C24 C23 124.2(7) . . ?
O2 C24 C25 115.6(8) . . ?
C23 C24 C25 120.2(7) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 C31 121.3(7) . . ?
C27 C32 H32 119.4 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(7) . . ?
C25 C26 H26 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 H23 120.2 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(8) . . ?
C26 C25 H25 120.3 . . ?
O1 C18 C19 125.0(7) . . ?
O1 C18 C17 116.1(6) . . ?
C17 C18 C19 118.9(7) . . ?
C61 C60 H60 119.9 . . ?
C61 C60 C59 120.2(8) . . ?
C59 C60 H60 119.9 . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 122.1(9) . . ?
C58 C57 H57 119.0 . . ?
N1 N2 C7 112.3(10) . . ?
C40 C41 N3 133.1(10) . . ?
C40 C41 C36 119.8(8) . . ?
C40 C41 N1AA 98.3(12) . . ?
C36 C41 N3 107.1(9) . . ?
C36 C41 N1AA 141.8(13) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.5 . . ?
C41 C36 H36 120.1 . . ?
C37 C36 C41 119.7(8) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(9) . . ?
C38 C37 H37 119.8 . . ?
C9 C10 C13 121.9(8) . . ?
C11 C10 C13 121.3(8) . . ?
C11 C10 C9 116.8(8) . . ?
N2 N1 C6 110.8(10) . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 C39 H39 120.7 . . ?
C40 C39 C38 118.5(8) . . ?
C38 C39 H39 120.7 . . ?
C10 C9 H9 118.8 . . ?
C8 C9 C10 122.3(10) . . ?
C8 C9 H9 118.8 . . ?
C50A C55A H55A 125.3 . . ?
C54A C55A H55A 125.3 . . ?
C54A C55A C50A 109(6) . . ?
O5 C59 C60 125.6(9) . . ?
O5 C59 C58 114.9(9) . . ?
C60 C59 C58 119.4(8) . . ?
C63 C62 P2 125.4(17) . . ?
C63 C62 C67 117(2) . . ?
C67 C62 P2 116.7(16) . . ?
O2 C34 H34A 109.5 . . ?
O2 C34 H34B 109.5 . . ?
O2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C8 H8 120.8 . . ?
C7 C8 C9 118.3(10) . . ?
C7 C8 H8 120.8 . . ?
O5 C69 H69A 109.5 . . ?
O5 C69 H69B 109.5 . . ?
O5 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C4 C6 N1 125.9(11) . . ?
C4 C6 C5 120.7(10) . . ?
C5 C6 N1 113.3(11) . . ?
C57 C58 C59 119.3(9) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 119(2) . . ?
C52 C51 H51 120.6 . . ?
C53 C54 H54 126.9 . . ?
C55 C54 H54 126.9 . . ?
C55 C54 C53 106(3) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C1 119.1(10) . . ?
C1 C3 H3 120.4 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C4 120.1(13) . . ?
C4 C2 H2 120.0 . . ?
C8 C7 N2 125.1(9) . . ?
C12 C7 N2 113.2(10) . . ?
C12 C7 C8 121.6(9) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(10) . . ?
C12 C11 H11 119.1 . . ?
C6 C4 C2 120.3(12) . . ?
C6 C4 H4 119.8 . . ?
C2 C4 H4 119.8 . . ?
C37 C38 C39 120.9(9) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C6 C5 H5 120.9 . . ?
C6 C5 C1 118.1(13) . . ?
C1 C5 H5 120.9 . . ?
C3 C1 H1 119.3 . . ?
C5 C1 C3 121.4(13) . . ?
C5 C1 H1 119.3 . . ?
C7 C12 C11 118.7(10) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.5(16) . . ?
C53 C52 H52 119.7 . . ?
C53 O4 C70 115.7(18) . . ?
C13 C14 Au1 173.6(7) . . ?
C52 C53 C54 127(2) . . ?
O4 C53 C54 118(3) . . ?
O4 C53 C52 115.2(19) . . ?
O4 C70 H70A 109.5 . . ?
O4 C70 H70B 109.5 . . ?
O4 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C62 C63 H63 117.7 . . ?
C62 C63 C64 125(3) . . ?
C64 C63 H63 117.7 . . ?
C62 C67 H67 120.3 . . ?
C62 C67 C66 119(2) . . ?
C66 C67 H67 120.3 . . ?
C65 O6 C68 109(2) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 C63 118(3) . . ?
C65 C64 H64 120.8 . . ?
C67 C66 H66 120.8 . . ?
C65 C66 C67 118(3) . . ?
C65 C66 H66 120.8 . . ?
O6 C65 C66 104(4) . . ?
C64 C65 O6 134(3) . . ?
C64 C65 C66 122(4) . . ?
N1AA N2AA C42A 114(2) . . ?
N2AA N1AA C41 103(2) . . ?
O6 C68 H68A 109.5 . . ?
O6 C68 H68B 109.5 . . ?
O6 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63A C62A P2 114.6(18) . . ?
C63A C62A C67A 120(3) . . ?
C67A C62A P2 126(2) . . ?
C62A C63A H63A 117.7 . . ?
C62A C63A C64A 125(4) . . ?
C64A C63A H63A 117.7 . . ?
C63A C64A H64A 122.1 . . ?
C65A C64A C63A 116(4) . . ?
C65A C64A H64A 122.1 . . ?
C64A C65A C66A 122(3) . . ?
C64A C65A O6A 130(4) . . ?
O6A C65A C66A 108(4) . . ?
C65A C66A H66A 119.1 . . ?
C67A C66A C65A 122(3) . . ?
C67A C66A H66A 119.1 . . ?
C62A C67A H67A 122.0 . . ?
C66A C67A C62A 116(3) . . ?
C66A C67A H67A 122.0 . . ?
C65A O6A C68A 111(3) . . ?
O6A C68A H68D 109.5 . . ?
O6A C68A H68E 109.5 . . ?
O6A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C50A C51A H51A 115.4 . . ?
C50A C51A C52A 129(4) . . ?
C52A C51A H51A 115.4 . . ?
C55A C50A P2 113(4) . . ?
C51A C50A P2 132(4) . . ?
C51A C50A C55A 114(5) . . ?
C50 C55 C54 127(4) . . ?
C50 C55 H55 116.5 . . ?
C54 C55 H55 116.5 . . ?
C55A C54A H54A 111.7 . . ?
C53A C54A C55A 137(5) . . ?
C53A C54A H54A 111.7 . . ?
C54A C53A C52A 112(3) . . ?
C54A C53A O4A 133(3) . . ?
O4A C53A C52A 115(2) . . ?
C51A C52A C53A 116(3) . . ?
C51A C52A H52A 121.9 . . ?
C53A C52A H52A 121.9 . . ?
C53A O4A C70A 118(3) . . ?
O4A C70A H70D 109.5 . . ?
O4A C70A H70E 109.5 . . ?
O4A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(15) . . ?
C45 C44 H44 120.3 . . ?
C47 C46 H46 119.1 . . ?
C47 C46 C45 121.8(14) . . ?
C45 C46 H46 119.1 . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.1(14) . . ?
C42 C43 H43 119.4 . . ?
C43 C42 N4 114.9(16) . . ?
C47 C42 N4 125.9(17) . . ?
C47 C42 C43 119.0(13) . . ?
C46 C47 C42 121.5(15) . . ?
C46 C47 H47 119.2 . . ?
C42 C47 H47 119.2 . . ?
C43A C44A H44A 118.4 . . ?
C45 C44A H44A 118.4 . . ?
C45 C44A C43A 123(2) . . ?
C44A C43A H43A 120.6 . . ?
C44A C43A C42A 119(2) . . ?
C42A C43A H43A 120.6 . . ?
C43A C42A N2AA 123(3) . . ?
C47A C42A N2AA 118(2) . . ?
C47A C42A C43A 119(2) . . ?
C42A C47A H47A 119.2 . . ?
C42A C47A C46A 122(2) . . ?
C46A C47A H47A 119.2 . . ?
C47A C46A H46A 122.8 . . ?
C47A C46A C45 114.4(19) . . ?
C45 C46A H46A 122.8 . . ?
C48 C45 C44 116.9(11) . . ?
C48 C45 C46A 108.4(13) . . ?
C46 C45 C48 126.2(10) . . ?
C46 C45 C44 116.9(12) . . ?
C44A C45 C48 129.4(14) . . ?
C44A C45 C46A 122.0(14) . . ?

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 P1 C15 C20 45.8(6) . . . . ?
Au1 P1 C15 C16 -139.1(5) . . . . ?
Au1 P1 C21 C22 -126.5(5) . . . . ?
Au1 P1 C21 C26 52.8(6) . . . . ?
Au1 P1 C27 C32 42.1(7) . . . . ?
Au1 P1 C27 C28 -134.7(6) . . . . ?
Au2 P2 C50 C51 -162.0(17) . . . . ?
Au2 P2 C50 C55 30.9(18) . . . . ?
Au2 P2 C56 C61 -2.7(7) . . . . ?
Au2 P2 C56 C57 175.7(7) . . . . ?
Au2 P2 C62 C63 -84(2) . . . . ?
Au2 P2 C62 C67 84.5(17) . . . . ?
Au2 P2 C62A C63A -84(2) . . . . ?
Au2 P2 C62A C67A 94(2) . . . . ?
Au2 P2 C50A C55A -5(4) . . . . ?
Au2 P2 C50A C51A -175(4) . . . . ?
P1 C15 C16 C17 -174.2(5) . . . . ?
P1 C21 C22 C23 179.3(5) . . . . ?
P1 C21 C26 C25 178.7(6) . . . . ?
P1 C27 C32 C31 -174.9(8) . . . . ?
P1 C27 C28 C29 174.9(7) . . . . ?
P2 C50 C51 C52 -175.5(18) . . . . ?
P2 C50 C55 C54 179(3) . . . . ?
P2 C56 C57 C58 177.9(8) . . . . ?
P2 C62 C63 C64 172(2) . . . . ?
P2 C62 C67 C66 -176(2) . . . . ?
P2 C62A C63A C64A 175(3) . . . . ?
P2 C62A C67A C66A -170.4(19) . . . . ?
O2 C24 C23 C22 179.1(7) . . . . ?
O2 C24 C25 C26 179.0(7) . . . . ?
O3 C30 C31 C32 177.6(9) . . . . ?
O3 C30 C29 C28 -177.4(8) . . . . ?
C13 C10 C9 C8 174.5(10) . . . . ?
C13 C10 C11 C12 -175.5(12) . . . . ?
N3 N4 C42 C43 164.1(12) . . . . ?
N3 N4 C42 C47 -20(2) . . . . ?
N3 C41 C36 C37 177.4(8) . . . . ?
C20 C15 C16 C17 1.0(10) . . . . ?
C20 C19 C18 O1 -179.7(7) . . . . ?
C20 C19 C18 C17 0.8(11) . . . . ?
N4 N3 C41 C40 -9.9(15) . . . . ?
N4 N3 C41 C36 173.1(10) . . . . ?
N4 C42 C47 C46 -177.5(14) . . . . ?
C50 P2 C56 C61 122.0(11) . . . . ?
C50 P2 C56 C57 -59.5(12) . . . . ?
C50 P2 C62 C63 147(2) . . . . ?
C50 P2 C62 C67 -43.9(19) . . . . ?
C50 C51 C52 C53 4(4) . . . . ?
C15 P1 C21 C22 -1.1(6) . . . . ?
C15 P1 C21 C26 178.2(5) . . . . ?
C15 P1 C27 C32 -87.9(7) . . . . ?
C15 P1 C27 C28 95.2(7) . . . . ?
C15 C20 C19 C18 0.7(11) . . . . ?
C19 C20 C15 P1 173.8(6) . . . . ?
C19 C20 C15 C16 -1.6(11) . . . . ?
C61 C56 C57 C58 -3.6(14) . . . . ?
C61 C60 C59 O5 -178.4(10) . . . . ?
C61 C60 C59 C58 5.2(14) . . . . ?
C56 P2 C50 C51 74.3(19) . . . . ?
C56 P2 C50 C55 -92.7(17) . . . . ?
C56 P2 C62 C63 33(2) . . . . ?
C56 P2 C62 C67 -157.9(16) . . . . ?
C56 P2 C62A C63A 45(3) . . . . ?
C56 P2 C62A C67A -138(2) . . . . ?
C56 P2 C50A C55A -123(4) . . . . ?
C56 P2 C50A C51A 67(5) . . . . ?
C56 C61 C60 C59 -0.2(13) . . . . ?
C56 C57 C58 C59 8.6(17) . . . . ?
C40 C41 C36 C37 0.0(12) . . . . ?
C40 C41 N1AA N2AA 165.1(13) . . . . ?
C40 C39 C38 C37 1.9(16) . . . . ?
C21 P1 C15 C20 -75.6(6) . . . . ?
C21 P1 C15 C16 99.6(6) . . . . ?
C21 P1 C27 C32 162.6(7) . . . . ?
C21 P1 C27 C28 -14.2(7) . . . . ?
C21 C22 C23 C24 1.8(10) . . . . ?
C21 C26 C25 C24 2.1(11) . . . . ?
O5 C59 C58 C57 174.0(10) . . . . ?
C30 C31 C32 C27 0.5(15) . . . . ?
C31 C30 C29 C28 3.3(14) . . . . ?
C22 C21 C26 C25 -1.9(10) . . . . ?
C27 P1 C15 C20 174.8(5) . . . . ?
C27 P1 C15 C16 -10.0(7) . . . . ?
C27 P1 C21 C22 109.9(6) . . . . ?
C27 P1 C21 C26 -70.8(6) . . . . ?
C27 C28 C29 C30 -0.8(14) . . . . ?
C32 C27 C28 C29 -1.9(12) . . . . ?
C26 C21 C22 C23 0.0(9) . . . . ?
C23 C24 C25 C26 -0.2(11) . . . . ?
C16 C17 C18 O1 179.1(7) . . . . ?
C16 C17 C18 C19 -1.4(11) . . . . ?
C25 C24 C23 C22 -1.7(10) . . . . ?
C18 C17 C16 C15 0.5(11) . . . . ?
C60 C61 C56 P2 177.9(6) . . . . ?
C60 C61 C56 C57 -0.6(12) . . . . ?
C60 C59 C58 C57 -9.2(16) . . . . ?
N2 N1 C6 C4 -9.5(17) . . . . ?
N2 N1 C6 C5 173.6(11) . . . . ?
N2 C7 C12 C11 177.4(12) . . . . ?
C41 N3 N4 C42 -179.3(10) . . . . ?
C41 C40 C39 C38 -2.3(15) . . . . ?
C41 C36 C37 C38 -0.4(14) . . . . ?
C28 C27 C32 C31 2.0(13) . . . . ?
C35 O1 C18 C19 6.2(12) . . . . ?
C35 O1 C18 C17 -174.3(7) . . . . ?
C29 C30 C31 C32 -3.2(15) . . . . ?
C36 C41 N1AA N2AA -19(2) . . . . ?
C36 C37 C38 C39 -0.6(16) . . . . ?
C10 C9 C8 C7 1.2(18) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
N1 N2 C7 C8 -0.9(16) . . . . ?
N1 N2 C7 C12 176.1(11) . . . . ?
N1 C6 C4 C2 -178.6(12) . . . . ?
N1 C6 C5 C1 -179.3(12) . . . . ?
C33 O3 C30 C31 -11.0(14) . . . . ?
C33 O3 C30 C29 169.8(9) . . . . ?
C39 C40 C41 N3 -175.2(10) . . . . ?
C39 C40 C41 C36 1.4(13) . . . . ?
C39 C40 C41 N1AA 178.5(11) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C9 C8 C7 N2 -178.7(11) . . . . ?
C9 C8 C7 C12 4.5(19) . . . . ?
C55A C54A C53A C52A 4(7) . . . . ?
C55A C54A C53A O4A 180(5) . . . . ?
C62 P2 C50 C51 -34(2) . . . . ?
C62 P2 C50 C55 158.7(17) . . . . ?
C62 P2 C56 C61 -120.8(10) . . . . ?
C62 P2 C56 C57 57.6(11) . . . . ?
C62 C63 C64 C65 1(5) . . . . ?
C62 C67 C66 C65 6(4) . . . . ?
C34 O2 C24 C23 2.4(11) . . . . ?
C34 O2 C24 C25 -176.8(7) . . . . ?
C8 C7 C12 C11 -6(2) . . . . ?
C69 O5 C59 C60 8.4(18) . . . . ?
C69 O5 C59 C58 -175.1(13) . . . . ?
C6 C5 C1 C3 0(2) . . . . ?
C51 C50 C55 C54 11(4) . . . . ?
C51 C52 C53 C54 0(4) . . . . ?
C51 C52 C53 O4 -180(2) . . . . ?
C3 C2 C4 C6 -3(2) . . . . ?
C2 C3 C1 C5 -5(2) . . . . ?
C7 N2 N1 C6 179.3(9) . . . . ?
C11 C10 C9 C8 -5.6(17) . . . . ?
C4 C6 C5 C1 4(2) . . . . ?
C5 C6 C4 C2 -2(2) . . . . ?
C1 C3 C2 C4 7(2) . . . . ?
C53 C54 C55 C50 -7(4) . . . . ?
C70 O4 C53 C54 0(4) . . . . ?
C70 O4 C53 C52 -180(2) . . . . ?
C63 C62 C67 C66 -7(4) . . . . ?
C63 C64 C65 O6 177(3) . . . . ?
C63 C64 C65 C66 -1(5) . . . . ?
C67 C62 C63 C64 3(4) . . . . ?
C67 C66 C65 O6 179(3) . . . . ?
C67 C66 C65 C64 -2(5) . . . . ?
N2AA C42A C47A C46A 179.8(19) . . . . ?
N1AA C41 C36 C37 -175.5(15) . . . . ?
N1AA N2AA C42A C43A -15(2) . . . . ?
N1AA N2AA C42A C47A 169.2(17) . . . . ?
C68 O6 C65 C64 -3(5) . . . . ?
C68 O6 C65 C66 175(2) . . . . ?
C62A P2 C56 C61 -134.5(10) . . . . ?
C62A P2 C56 C57 44.0(11) . . . . ?
C62A P2 C50A C55A 123(4) . . . . ?
C62A P2 C50A C51A -47(5) . . . . ?
C62A C63A C64A C65A -4(6) . . . . ?
C63A C62A C67A C66A 7(4) . . . . ?
C63A C64A C65A C66A 5(6) . . . . ?
C63A C64A C65A O6A 175(4) . . . . ?
C64A C65A C66A C67A 0(5) . . . . ?
C64A C65A O6A C68A 9(5) . . . . ?
C65A C66A C67A C62A -6(4) . . . . ?
C66A C65A O6A C68A 180(2) . . . . ?
C67A C62A C63A C64A -2(5) . . . . ?
O6A C65A C66A C67A -172(3) . . . . ?
C50A P2 C56 C61 115.4(16) . . . . ?
C50A P2 C56 C57 -66.1(17) . . . . ?
C50A P2 C62A C63A 151(3) . . . . ?
C50A P2 C62A C67A -31(3) . . . . ?
C50A C55A C54A C53A 7(9) . . . . ?
C50A C51A C52A C53A -4(7) . . . . ?
C55 C50 C51 C52 -9(3) . . . . ?
C55 C54 C53 C52 1(4) . . . . ?
C55 C54 C53 O4 -179(2) . . . . ?
C54A C55A C50A P2 172(4) . . . . ?
C54A C55A C50A C51A -16(7) . . . . ?
C54A C53A C52A C51A -6(5) . . . . ?
C54A C53A O4A C70A 8(5) . . . . ?
C52A C51A C50A P2 -174(4) . . . . ?
C52A C51A C50A C55A 16(8) . . . . ?
C52A C53A O4A C70A -177(3) . . . . ?
O4A C53A C52A C51A 177(3) . . . . ?
C44 C43 C42 N4 -179.0(15) . . . . ?
C44 C43 C42 C47 5(2) . . . . ?
C43 C44 C45 C48 -174.6(13) . . . . ?
C43 C44 C45 C46 5(2) . . . . ?
C43 C42 C47 C46 -2(2) . . . . ?
C47 C46 C45 C48 177.4(11) . . . . ?
C47 C46 C45 C44 -2(2) . . . . ?
C44A C43A C42A N2AA -179(2) . . . . ?
C44A C43A C42A C47A -4(3) . . . . ?
C43A C44A C45 C48 177.5(19) . . . . ?
C43A C44A C45 C46A -7(4) . . . . ?
C43A C42A C47A C46A 4(3) . . . . ?
C42A N2AA N1AA C41 178.2(12) . . . . ?
C42A C47A C46A C45 -5(3) . . . . ?
C47A C46A C45 C48 -177.1(17) . . . . ?
C47A C46A C45 C44A 7(3) . . . . ?
C45 C44 C43 C42 -6(2) . . . . ?
C45 C46 C47 C42 0(2) . . . . ?
C45 C44A C43A C42A 6(4) . . . . ?

_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 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.352
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6N
_database_code_depnum_ccdc_archive 'CCDC 2162090'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 Au N4, C36 H30 N P2'
_chemical_formula_sum            'C64 H48 Au N5 P2'
_chemical_formula_weight         1145.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H48 Au N5 P2'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.8468(2)
_cell_length_b                   16.8602(2)
_cell_length_c                   21.2660(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.031(2)
_cell_angle_gamma                90
_cell_volume                     5141.17(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18780
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      68.0610
_cell_measurement_theta_min      3.2660
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    6.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.335
_diffrn_reflns_theta_min         3.391
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -54.00   0.50    0.54    --  -39.58 162.00-155.00   92
  2  ω    -60.00 -34.00   0.50    0.54    --  -39.58 117.00  54.00   52
  3  ω    -87.00 -62.00   0.50    0.54    --  -39.58-162.00 176.00   50
  4  ω     63.00  89.00   0.50    0.54    --   39.58 162.00-155.00   52
  5  ω     68.00  93.00   0.50    0.54    --   39.58-162.00 176.00   50
  6  ω     18.00  43.00   0.50    0.54    --   39.58-117.00 -33.00   50
  7  ω     79.00 132.00   0.50    2.18    --   94.79-162.00 176.00  106
  8  ω     31.00  80.00   0.50    2.18    --   94.79-117.00 -33.00   98
  9  ω    112.00 138.00   0.50    2.18    --   94.79 117.00  54.00   52
 10  ω   -104.00 -66.00   0.50    0.54    --  -39.58 -43.00-180.00   76
 11  ω    -58.00 -27.00   0.50    0.54    --  -39.58 -43.00-180.00   62
 12  ω    -82.00 -22.00   0.50    0.54    --  -39.58 -54.00 -30.00  120
 13  ω     38.00  86.00   0.50    0.54    --   39.58  32.00 120.00   96
 14  ω     30.00 105.00   0.50    0.54    --   39.58  32.00-180.00  150
 15  ω    -12.00  14.00   0.50    0.54    --   39.58 -89.00  30.00   52
 16  ω     24.00  77.00   0.50    0.54    --   39.58  54.00 -60.00  106
 17  ω     19.00 104.00   0.50    0.54    --   39.58  65.00  60.00  170
 18  ω     21.00  62.00   0.50    0.54    --   39.58 -89.00  30.00   82
 19  ω     52.00  85.00   0.50    2.18    --   94.79 -87.00 -30.00   66
 20  ω     76.00 151.00   0.50    2.18    --   94.79  59.00  90.00  150
 21  ω     44.00 101.00   0.50    2.18    --   94.79 -33.00 150.00  114
 22  ω     29.00 105.00   0.50    2.18    --   94.79 -96.00 150.00  152
 23  ω     86.00 148.00   0.50    2.18    --   94.79  77.00-180.00  124
 24  ω     55.00  81.00   0.50    2.18    --   94.79-145.00  90.00   52
 25  ω     30.00  96.00   0.50    2.18    --   94.79-117.00 150.00  132
 26  ω     81.00 156.00   0.50    2.18    --   94.79  50.00  60.00  150
 27  ω     29.00 100.00   0.50    2.18    --   94.79-117.00 -60.00  142
 28  ω     74.00 137.00   0.50    2.18    --   94.79  17.00  60.00  126
 29  ω    110.00 156.00   0.50    2.18    --   94.79  33.00 150.00   92
 30  ω     97.00 123.00   0.50    2.18    --   94.79-145.00  90.00   52
 31  ω     93.00 118.00   0.50    2.18    --   94.79  96.00-180.00   50
 32  ω     31.00 103.00   0.50    2.18    --   94.79 -42.00 -90.00  144
 33  ω     78.00 104.00   0.50    2.18    --   94.79-117.00 -33.00   52
 34  ω    -51.00   6.00   0.50    0.54    --  -39.58  32.00 -90.00  114
 35  ω     15.00  41.00   0.50    0.54    --   39.58-138.00 -60.00   52
 36  ω     65.00  91.00   0.50    0.54    --   39.58-138.00 -60.00   52
 37  ω     66.00  92.00   0.50    0.54    --   39.58 162.00-155.00   52
 38  ω     71.00  97.00   0.50    0.54    --   39.58  65.00 -90.00   52
 39  ω     10.00  43.00   0.50    0.54    --   39.58 -54.00 -30.00   66
 40  ω     24.00  50.00   0.50    0.54    --   39.58  65.00 -90.00   52
 41  ω     65.00 125.00   0.50    2.18    --   94.79-145.00 -60.00  120
 42  ω     35.00  61.00   0.50    2.18    --   94.79-145.00 -60.00   52
 43  ω     32.00  86.00   0.50    2.18    --   94.79 -68.00 150.00  108
 44  ω     90.00 115.00   0.50    2.18    --   94.79 -17.00 150.00   50
 45  ω     22.00  68.00   0.50    2.18    --   94.79 -96.00 -30.00   92
 46  ω     59.00  84.00   0.50    2.18    --   94.79 -17.00 150.00   50
 47  ω     80.00 144.00   0.50    2.18    --   94.79  59.00 150.00  128
 48  ω     77.00 154.00   0.50    2.18    --   94.79  59.00 120.00  154
 49  ω     25.00  92.00   0.50    2.18    --   94.79 -25.00 -60.00  134
 50  ω    132.00 157.00   0.50    2.18    --   94.79  96.00 -90.00   50
 51  ω     91.00 123.00   0.50    2.18    --   94.79  96.00 -90.00   64
 52  ω    101.00 126.00   0.50    2.18    --   94.79-145.00-150.00   50
 53  ω     58.00 114.00   0.50    2.18    --   94.79 -68.00 -30.00  112
 54  ω    110.00 136.00   0.50    2.18    --   94.79 117.00  90.00   52
 55  ω    105.00 131.00   0.50    2.18    --   94.79  96.00 -30.00   52
 56  ω     62.00 109.00   0.50    2.18    --   94.79 -42.00 -30.00   94
 57  ω     81.00 109.00   0.50    2.18    --   94.79-117.00  90.00   56
 58  ω     76.00 109.00   0.50    2.18    --   94.79-117.00   0.00   66
 59  ω     77.00 153.00   0.50    2.18    --   94.79  68.00   0.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170553000
_diffrn_orient_matrix_UB_12      0.0889496000
_diffrn_orient_matrix_UB_13      0.0088731000
_diffrn_orient_matrix_UB_21      0.0057371000
_diffrn_orient_matrix_UB_22      0.0159816000
_diffrn_orient_matrix_UB_23      -0.0701473000
_diffrn_orient_matrix_UB_31      -0.1059656000
_diffrn_orient_matrix_UB_32      -0.0134591000
_diffrn_orient_matrix_UB_33      -0.0249896000
_diffrn_oxdiff_digest_frames     
;
0127665430c42e42c38a4248242f4272bc00044882b
;
_diffrn_oxdiff_digest_hkl        
;
01e008b08dac5d06e87f26d39933898ee157a9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4515
_reflns_number_total             4675
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.625
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.123
_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)+(0.0311P)²+9.6263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C8(H8), C32(H32), C22(H22), C28(H28), C25(H25), C9(H9), C30(H30),
 C16(H16), C20(H20), C11(H11), C23(H23), C29(H29), C19(H19), C31(H31), C12(H12),
  C18(H18), C24(H24), C17(H17), C1(H1), C3(H3), C4(H4), C2(H2), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2500 0.62069(2) 0.0000 0.02353(7) Uani 1 2 d S T P . .
P1 P 0.72867(4) 0.75893(3) 0.42853(3) 0.01738(13) Uani 1 1 d . . . . .
N3 N 0.7500 0.72320(17) 0.5000 0.0188(6) Uani 1 2 d S T P . .
N2 N 0.44353(16) 0.61739(12) 0.43021(12) 0.0246(5) Uani 1 1 d . . . . .
N1 N 0.38775(16) 0.63811(14) 0.46265(11) 0.0261(5) Uani 1 1 d . . . . .
C26 C 0.81444(18) 0.90590(15) 0.43524(13) 0.0226(5) Uani 1 1 d . . . . .
H26 H 0.7607 0.9265 0.4459 0.027 Uiso 1 1 calc R . . . .
C8 C 0.31762(18) 0.65165(16) 0.33090(13) 0.0248(5) Uani 1 1 d . . . . .
H8 H 0.2778 0.6701 0.3562 0.030 Uiso 1 1 calc R . . . .
C32 C 0.54676(17) 0.78360(15) 0.43113(13) 0.0220(5) Uani 1 1 d . . . . .
H32 H 0.5586 0.7428 0.4630 0.026 Uiso 1 1 calc R . . . .
C21 C 0.81711(17) 0.82616(15) 0.41729(12) 0.0196(5) Uani 1 1 d . . . . .
C22 C 0.89644(17) 0.79648(15) 0.40113(13) 0.0226(5) Uani 1 1 d . . . . .
H22 H 0.8987 0.7425 0.3887 0.027 Uiso 1 1 calc R . . . .
C27 C 0.61792(16) 0.80916(14) 0.40387(12) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.42649(19) 0.63303(15) 0.53163(14) 0.0256(6) Uani 1 1 d . . . . .
C10 C 0.3455(2) 0.62565(15) 0.22530(14) 0.0241(6) Uani 1 1 d . . . . .
C28 C 0.60036(19) 0.86895(15) 0.35691(13) 0.0242(5) Uani 1 1 d . . . . .
H28 H 0.6484 0.8864 0.3381 0.029 Uiso 1 1 calc R . . . .
C25 C 0.89028(19) 0.95473(16) 0.43748(13) 0.0255(5) Uani 1 1 d . . . . .
H25 H 0.8884 1.0088 0.4497 0.031 Uiso 1 1 calc R . . . .
C7 C 0.40678(19) 0.62350(14) 0.36151(14) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.28762(18) 0.65264(16) 0.26386(13) 0.0244(5) Uani 1 1 d . . . . .
H9 H 0.2269 0.6718 0.2434 0.029 Uiso 1 1 calc R . . . .
C15 C 0.72207(16) 0.67511(15) 0.37460(12) 0.0205(5) Uani 1 1 d . . . . .
C30 C 0.44155(19) 0.87731(15) 0.36521(14) 0.0261(6) Uani 1 1 d . . . . .
H30 H 0.3814 0.9008 0.3521 0.031 Uiso 1 1 calc R . . . .
C16 C 0.73096(19) 0.59876(16) 0.40011(14) 0.0262(6) Uani 1 1 d . . . . .
H16 H 0.7444 0.5909 0.4458 0.031 Uiso 1 1 calc R . . . .
C20 C 0.70233(18) 0.68611(16) 0.30757(13) 0.0257(5) Uani 1 1 d . . . . .
H20 H 0.6953 0.7382 0.2900 0.031 Uiso 1 1 calc R . . . .
C11 C 0.43603(19) 0.60078(17) 0.25677(14) 0.0277(6) Uani 1 1 d . . . . .
H11 H 0.4772 0.5847 0.2317 0.033 Uiso 1 1 calc R . . . .
C14 C 0.28837(19) 0.62143(16) 0.09757(14) 0.0259(6) Uani 1 1 d . . . . .
C23 C 0.97182(18) 0.84630(17) 0.40328(13) 0.0258(5) Uani 1 1 d . . . . .
H23 H 1.0254 0.8264 0.3919 0.031 Uiso 1 1 calc R . . . .
C13 C 0.3131(2) 0.62426(15) 0.15541(15) 0.0267(6) Uani 1 1 d . . . . .
C29 C 0.51180(19) 0.90282(17) 0.33775(14) 0.0269(6) Uani 1 1 d . . . . .
H29 H 0.4994 0.9435 0.3058 0.032 Uiso 1 1 calc R . . . .
C19 C 0.6929(2) 0.62117(16) 0.26624(14) 0.0300(6) Uani 1 1 d . . . . .
H19 H 0.6802 0.6290 0.2205 0.036 Uiso 1 1 calc R . . . .
C31 C 0.45874(17) 0.81783(16) 0.41164(13) 0.0248(5) Uani 1 1 d . . . . .
H31 H 0.4104 0.8004 0.4302 0.030 Uiso 1 1 calc R . . . .
C12 C 0.46610(19) 0.59944(17) 0.32416(14) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.5275 0.5820 0.3449 0.033 Uiso 1 1 calc R . . . .
C18 C 0.70195(19) 0.54497(17) 0.29159(15) 0.0308(6) Uani 1 1 d . . . . .
H18 H 0.6958 0.5006 0.2632 0.037 Uiso 1 1 calc R . . . .
C24 C 0.96914(19) 0.92497(16) 0.42193(14) 0.0273(6) Uani 1 1 d . . . . .
H24 H 1.0213 0.9585 0.4241 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7200(2) 0.53340(16) 0.35814(14) 0.0304(6) Uani 1 1 d . . . . .
H17 H 0.7250 0.4811 0.3754 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5065(2) 0.59024(16) 0.56114(14) 0.0289(6) Uani 1 1 d . . . . .
H1 H 0.5385 0.5609 0.5355 0.035 Uiso 1 1 calc R . . . .
C3 C 0.4931(2) 0.63481(18) 0.66585(15) 0.0335(7) Uani 1 1 d . . . . .
H3 H 0.5165 0.6358 0.7119 0.040 Uiso 1 1 calc R . . . .
C4 C 0.4136(2) 0.67699(19) 0.63653(15) 0.0339(7) Uani 1 1 d . . . . .
H4 H 0.3826 0.7071 0.6624 0.041 Uiso 1 1 calc R . . . .
C2 C 0.5391(2) 0.59095(17) 0.62845(15) 0.0329(6) Uani 1 1 d . . . . .
H2 H 0.5930 0.5613 0.6490 0.040 Uiso 1 1 calc R . . . .
C5 C 0.37867(19) 0.67539(17) 0.56917(14) 0.0292(6) Uani 1 1 d . . . . .
H5 H 0.3228 0.7029 0.5489 0.035 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C14 2.004(3) . ?
Au1 C14 2.004(3) 2 ?
P1 N3 1.5885(12) . ?
P1 C21 1.797(2) . ?
P1 C27 1.802(2) . ?
P1 C15 1.807(3) . ?
N3 P1 1.5884(12) 2_656 ?
N2 N1 1.257(3) . ?
N2 C7 1.425(4) . ?
N1 C6 1.433(4) . ?
C26 H26 0.9500 . ?
C26 C21 1.401(4) . ?
C26 C25 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.398(4) . ?
C8 C9 1.379(4) . ?
C32 H32 0.9500 . ?
C32 C27 1.399(4) . ?
C32 C31 1.390(4) . ?
C21 C22 1.402(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C27 C28 1.395(4) . ?
C6 C1 1.393(4) . ?
C6 C5 1.395(4) . ?
C10 C9 1.408(4) . ?
C10 C11 1.401(4) . ?
C10 C13 1.439(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(4) . ?
C7 C12 1.391(4) . ?
C9 H9 0.9500 . ?
C15 C16 1.390(4) . ?
C15 C20 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.389(4) . ?
C30 C31 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C14 C13 1.190(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C29 H29 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.386(4) . ?
C31 H31 0.9500 . ?
C12 H12 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(4) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(5) . ?
C3 C2 1.388(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?

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
C14 Au1 C14 179.28(15) . 2 ?
N3 P1 C21 113.28(10) . . ?
N3 P1 C27 113.40(9) . . ?
N3 P1 C15 105.98(13) . . ?
C21 P1 C27 107.93(11) . . ?
C21 P1 C15 109.28(12) . . ?
C27 P1 C15 106.71(11) . . ?
P1 N3 P1 135.43(19) 2_656 . ?
N1 N2 C7 114.3(2) . . ?
N2 N1 C6 113.5(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C21 120.0(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C9 C8 C7 119.9(3) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C27 120.1(2) . . ?
C26 C21 P1 119.73(19) . . ?
C26 C21 C22 119.6(2) . . ?
C22 C21 P1 119.78(19) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C32 C27 P1 117.70(19) . . ?
C28 C27 P1 122.3(2) . . ?
C28 C27 C32 119.9(2) . . ?
C1 C6 N1 124.2(3) . . ?
C1 C6 C5 120.6(3) . . ?
C5 C6 N1 115.3(2) . . ?
C9 C10 C13 121.0(3) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C13 120.8(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(3) . . ?
C29 C28 H28 120.3 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C24 C25 H25 119.9 . . ?
C8 C7 N2 124.5(3) . . ?
C12 C7 N2 115.7(2) . . ?
C12 C7 C8 119.8(3) . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C16 C15 P1 119.5(2) . . ?
C16 C15 C20 119.8(2) . . ?
C20 C15 P1 120.6(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C13 C14 Au1 177.6(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C14 C13 C10 177.9(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.0 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C6 C1 H1 120.4 . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 H1 120.4 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?

_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 1.854
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3N
_database_code_depnum_ccdc_archive 'CCDC 2162087'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 Au N2 P'
_chemical_formula_sum            'C32 H24 Au N2 P'
_chemical_formula_weight         664.47
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.33940(10)
_cell_length_b                   10.83140(10)
_cell_length_c                   12.85120(10)
_cell_angle_alpha                70.5120(10)
_cell_angle_beta                 89.9380(10)
_cell_angle_gamma                71.5480(10)
_cell_volume                     1278.19(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38909
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.4300
_cell_measurement_theta_min      3.6340
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    11.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47793
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.143
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 119.00   0.50    0.35    --   47.20  57.00 -29.00  174
  2  ω     97.00 122.00   0.50    1.40    --  107.75  57.00 -29.00   50
  3  ω    120.00 178.00   0.50    1.40    --  107.75  45.00 -60.00  116
  4  ω    143.00 169.00   0.50    1.40    --  107.75  57.00 -29.00   52
  5  ω    142.00 172.00   0.50    1.40    --  107.75  45.00-150.00   60
  6  ω     95.00 175.00   0.50    1.40    --  107.75  30.00 -90.00  160
  7  ω     95.00 178.00   0.50    1.40    --  107.75  30.00  60.00  166
  8  ω    135.00 166.00   0.50    1.40    --  107.75  30.00 120.00   62
  9  ω     96.00 129.00   0.50    1.40    --  107.75  30.00 120.00   66
 10  ω     95.00 177.00   0.50    1.40    --  107.75  45.00   0.00  164
 11  ω     78.00 104.00   0.50    0.35    --   47.20 125.00-180.00   52
 12  ω    -13.00  25.00   0.50    0.35    --  -47.20  57.00 -29.00   76
 13  ω    -26.00  27.00   0.50    0.35    --  -47.20  19.00 -60.00  106
 14  ω    -55.00 -29.00   0.50    0.35    --  -47.20  57.00 -29.00   52
 15  ω    -63.00 -34.00   0.50    1.40    -- -106.00  57.00 -29.00   58
 16  ω    -70.00 -35.00   0.50    1.40    -- -106.00  77.00   0.00   70
 17  ω    -69.00 -40.00   0.50    1.40    -- -106.00 107.00  97.48   58
 18  ω    -67.00 -34.00   0.50    1.40    -- -106.00  77.00 150.00   66
 19  ω    -78.00 -52.00   0.50    1.40    -- -106.00 111.00 140.28   52
 20  ω   -107.00 -74.00   0.50    1.40    -- -106.00 107.00  97.48   66
 21  ω    -99.00 -73.00   0.50    1.40    -- -106.00  77.00 150.00   52
 22  ω   -108.00 -81.00   0.50    1.40    -- -106.00 111.00 140.28   54
 23  ω    -81.00 -37.00   0.50    1.40    -- -106.00 125.00  30.00   88
 24  ω    -90.00 -16.00   0.50    0.35    --  -47.20 125.00  90.00  148
 25  ω   -109.00 -74.00   0.50    1.40    -- -106.00 117.00 -97.23   70
 26  ω   -108.00 -79.00   0.50    1.40    -- -106.00 111.00 -48.86   58
 27  ω   -108.00 -82.00   0.50    1.40    -- -106.00 125.00  30.00   52
 28  ω   -127.00 -78.00   0.50    1.40    -- -106.00 147.00 -26.62   98
 29  ω   -149.00-119.00   0.50    1.40    -- -106.00 -30.00   0.00   60
 30  ω   -127.00 -94.00   0.50    1.40    -- -106.00 -61.00 -90.00   66
 31  ω   -116.00 -34.00   0.50    0.35    --  -47.20 -57.00-170.00  164
 32  ω     33.00  62.00   0.50    0.35    --   47.20 -57.00-170.00   58
 33  ω     36.00  65.00   0.50    1.40    --  107.75 -57.00-170.00   58
 34  ω     80.00 106.00   0.50    1.40    --  107.75 -94.00-180.00   52
 35  ω     79.00 112.00   0.50    1.40    --  107.75-125.00-180.00   66
 36  ω     64.00 110.00   0.50    1.40    --  107.75-125.00 -90.00   92
 37  ω     73.00 106.00   0.50    1.40    --  107.75 -94.00 -30.00   66
 38  ω     72.00 101.00   0.50    1.40    --  107.75 -77.00 -90.00   58
 39  ω     50.00  76.00   0.50    1.40    --  107.75-125.00-180.00   52
 40  ω     36.00 112.00   0.50    1.40    --  107.75-125.00-120.00  152
 41  ω     72.00  98.00   0.50    1.40    --  107.75 -94.00   0.00   52
 42  ω     41.00 100.00   0.50    1.40    --  107.75 -94.00  30.00  118
 43  ω     76.00 101.00   0.50    1.40    --  107.75 -77.00 120.00   50
 44  ω     44.00  70.00   0.50    1.40    --  107.75-125.00 150.00   52
 45  ω     39.00  64.00   0.50    1.40    --  107.75 -77.00 120.00   50
 46  ω     35.00  60.00   0.50    1.40    --  107.75 -61.00  90.00   50
 47  ω     36.00  81.00   0.50    1.40    --  107.75 -77.00  60.00   90
 48  ω     41.00  69.00   0.50    1.40    --  107.75 -94.00 -30.00   56
 49  ω     43.00  92.00   0.50    1.40    --  107.75-125.00 -60.00   98
 50  ω     35.00  90.00   0.50    1.40    --  107.75 -94.00 -60.00  110
 51  ω     46.00  71.00   0.50    1.40    --  107.75 -61.00 -30.00   50
 52  ω     -9.00  21.00   0.50    0.35    --   47.20 -57.00-170.00   60
 53  ω     36.00  72.00   0.50    1.40    --  107.75 -94.00-180.00   72
 54  ω    -27.00  -2.00   0.50    0.35    --   47.20 -19.00  30.00   50
 55  ω    -13.00  13.00   0.50    0.35    --   47.20 -19.00  60.00   52
 56  ω   -161.00-136.00   0.50    1.40    -- -106.00 -61.00 -90.00   50
 57  ω   -167.00-107.00   0.50    1.40    -- -106.00 -57.00-170.00  120
 58  ω    -28.00  -2.00   0.50    0.35    --  -47.20  57.00 -29.00   52
 59  ω    -14.00  12.00   0.50    0.35    --   18.00  96.00  41.42   52
 60  ω     -7.00  18.00   0.50    0.35    --   26.00  98.00-154.58   50
 61  ω      9.00  34.00   0.50    0.35    --   38.00  91.00 -86.39   50
 62  ω     14.00  39.00   0.50    0.35    --   42.00  88.00  71.08   50
 63  ω    -49.00 -24.00   0.50    0.35    --  -47.20 -77.00 120.00   50
 64  ω     25.00  51.00   0.50    0.35    --   47.20  77.00 150.00   52
 65  ω     26.00  52.00   0.50    0.35    --   47.20  77.00 -60.00   52
 66  ω     68.00  97.00   0.50    0.35    --   47.20  37.00-180.00   58
 67  ω     42.00  91.00   0.50    0.35    --   47.20  37.00 -60.00   98
 68  ω     25.00  51.00   0.50    0.35    --   47.20  77.00 -90.00   52
 69  ω     35.00  62.00   0.50    0.35    --   47.20  37.00-180.00   54
 70  ω    -15.00  23.00   0.50    0.35    --   47.20 -19.00 120.00   76
 71  ω     36.00  74.00   0.50    0.35    --   47.20  19.00 -60.00   76
 72  ω     26.00  51.00   0.50    0.35    --   50.00  80.00-169.32   50
 73  ω     64.00  90.00   0.50    0.35    --   50.00  80.00-169.32   52
 74  ω     29.00  55.00   0.50    0.35    --   50.00  79.00 -20.56   52
 75  ω     30.00  56.00   0.50    0.35    --   54.00  80.00  16.84   52
 76  ω     37.00  62.00   0.50    0.35    --   58.00  74.00  66.24   50
 77  ω     40.00  66.00   0.50    0.35    --   58.00  71.00 170.66   52
 78  ω     35.00  61.00   0.50    0.35    --   58.00  77.00 -52.55   52
 79  ω     40.00  73.00   0.50    0.35    --   62.00  75.00-174.35   66
 80  ω    110.00 135.00   0.50    0.35    --   62.00  79.00  71.62   50
 81  ω     38.00  64.00   0.50    0.35    --   62.00  79.00  71.62   52
 82  ω     41.00  67.00   0.50    0.35    --   62.00  75.00 101.20   52
 83  ω     41.00  67.00   0.50    0.35    --   62.00  74.00  35.57   52
 84  ω     40.00  66.00   0.50    0.35    --   62.00  76.00 -15.78   52
 85  ω     45.00  70.00   0.50    0.35    --   66.00  72.00-100.79   50
 86  ω     44.00  70.00   0.50    0.35    --   66.00  76.00 173.75   52
 87  ω     43.00  68.00   0.50    0.35    --   66.00  77.00-139.01   50
 88  ω     44.00  70.00   0.50    0.35    --   66.00  78.00 -68.55   52
 89  ω     91.00 117.00   0.50    0.35    --   66.00  78.00 -68.55   52
 90  ω     43.00  68.00   0.50    0.35    --   66.00  77.00 111.47   50
 91  ω     49.00  75.00   0.50    0.35    --   70.00  76.00  51.46   52
 92  ω     48.00  74.00   0.50    0.35    --   70.00  76.00 146.78   52
 93  ω    -80.00 -55.00   0.50    0.35    --  -74.00 -68.00 -42.08   50
 94  ω    -77.00 -52.00   0.50    0.35    --  -74.00 -74.00 -95.16   50
 95  ω     51.00  77.00   0.50    0.35    --   74.00  77.00 -48.00   52
 96  ω    -86.00 -56.00   0.50    1.40    --  -78.00 -76.00  -4.37   60
 97  ω    -87.00 -62.00   0.50    1.40    --  -78.00 -59.00  76.02   50
 98  ω    -81.00 -56.00   0.50    1.40    --  -78.00 -75.00  53.21   50
 99  ω    -83.00 -57.00   0.50    1.40    --  -78.00 -73.00 173.10   52
100  ω    -82.00 -56.00   0.50    1.40    --  -78.00 -74.00   7.50   52
101  ω    -81.00 -56.00   0.50    1.40    --  -78.00 -75.00 -42.02   50
102  ω    -92.00 -66.00   0.50    1.40    --  -82.00 -63.00  24.84   52
103  ω    -87.00 -61.00   0.50    1.40    --  -82.00 -72.00 -56.20   52
104  ω    -86.00 -61.00   0.50    1.40    --  -82.00 -72.00 135.58   50
105  ω    -83.00 -58.00   0.50    1.40    --  -82.00 -80.00-155.49   50
106  ω    -95.00 -64.00   0.50    1.40    --  -82.00 -65.00 142.20   62
107  ω    -86.00 -61.00   0.50    1.40    --  -82.00 -73.00  88.83   50
108  ω    -86.00 -60.00   0.50    1.40    --  -82.00 -74.00 119.76   52
109  ω    -94.00 -64.00   0.50    1.40    --  -86.00 -74.00 -11.16   60
110  ω   -103.00 -67.00   0.50    1.40    --  -90.00 -76.00  84.08   72
111  ω    -99.00 -73.00   0.50    1.40    --  -90.00 -64.00-114.87   52
112  ω    -95.00 -69.00   0.50    1.40    --  -90.00 -74.00-130.37   52
113  ω    -95.00 -69.00   0.50    1.40    --  -90.00 -72.00 -91.09   52
114  ω    -98.00 -66.00   0.50    1.40    --  -90.00 -79.00  20.85   64
115  ω   -100.00 -75.00   0.50    1.40    --  -94.00 -67.00 176.27   50
116  ω   -156.00-130.00   0.50    1.40    --  -94.00 -67.00 176.27   52
117  ω     72.00  98.00   0.50    1.40    --   94.00  78.00 -71.37   52
118  ω    -97.00 -71.00   0.50    1.40    --  -94.00 -77.00 173.44   52
119  ω    -97.00 -71.00   0.50    1.40    --  -94.00 -76.00 129.43   52
120  ω    -98.00 -72.00   0.50    1.40    --  -94.00 -76.00-154.69   52
121  ω    -98.00 -72.00   0.50    1.40    --  -94.00 -77.00-128.18   52
122  ω    -97.00 -72.00   0.50    1.40    --  -94.00 -74.00 -47.27   50
123  ω   -162.00-136.00   0.50    1.40    --  -94.00 -74.00 -47.27   52
124  ω   -102.00 -76.00   0.50    1.40    --  -98.00 -76.00 -18.48   52
125  ω   -105.00 -80.00   0.50    1.40    --  -98.00 -65.00 -77.93   50
126  ω   -100.00 -75.00   0.50    1.40    --  -98.00 -78.00-106.77   50
127  ω   -100.00 -75.00   0.50    1.40    --  -98.00 -78.00  52.41   50
128  ω   -106.00 -80.00   0.50    1.40    --  -98.00 -65.00  64.82   52
129  ω   -101.00 -75.00   0.50    1.40    --  -98.00 -78.00  -3.03   52
130  ω   -122.00 -96.00   0.50    1.40    -- -106.00 -45.00   0.00   52
131  ω   -125.00 -92.00   0.50    1.40    -- -106.00 -78.00  -3.75   66
132  ω   -107.00 -81.00   0.50    1.40    -- -106.00 -83.00 -31.62   52
133  ω   -164.00-138.00   0.50    1.40    -- -106.00 -45.00   0.00   52
134  ω   -165.00-139.00   0.50    1.40    -- -106.00 -78.00  -3.75   52
135  ω   -130.00 -82.00   0.50    1.40    -- -106.00 -79.00 -83.73   96
136  ω   -176.00-150.00   0.50    1.40    -- -106.00 -79.00 -83.73   52
137  ω   -177.00 -83.00   0.50    1.40    -- -106.00 -78.00 136.34  188
138  ω   -127.00 -83.00   0.50    1.40    -- -106.00 -77.00 120.00   88
139  ω   -176.00-138.00   0.50    1.40    -- -106.00 -77.00 -60.00   76
140  ω   -108.00 -83.00   0.50    1.40    -- -106.00 -76.00  46.96   50
141  ω   -107.00 -82.00   0.50    1.40    -- -106.00 -79.00 -77.22   50
142  ω   -159.00-133.00   0.50    1.40    -- -106.00 -79.00 -77.22   52
143  ω   -166.00-140.00   0.50    1.40    -- -106.00 -76.00  46.96   52
144  ω   -116.00 -85.00   0.50    1.40    -- -106.00 -72.00 -55.73   62
145  ω   -159.00-128.00   0.50    1.40    -- -106.00 -72.00 -55.73   62
146  ω   -115.00 -83.00   0.50    1.40    -- -106.00 -82.00 168.17   64
147  ω   -159.00-121.00   0.50    1.40    -- -106.00 -82.00 168.17   76
148  ω   -123.00 -80.00   0.50    1.40    -- -106.00 -84.00 177.51   86
149  ω   -115.00 -86.00   0.50    1.40    -- -106.00 -77.00 150.00   58
150  ω   -172.00-128.00   0.50    1.40    -- -106.00 -77.00 150.00   88
151  ω   -111.00 -81.00   0.50    1.40    -- -106.00 -81.00  28.21   60
152  ω   -108.00 -83.00   0.50    1.40    -- -106.00 -76.00 -26.89   50
153  ω   -152.00-126.00   0.50    1.40    -- -106.00 -81.00  28.21   52
154  ω   -155.00-130.00   0.50    1.40    -- -106.00 -76.00 -26.89   50
155  ω   -169.00 -87.00   0.50    1.40    -- -106.00 -68.00  93.61  164
156  ω   -158.00 -79.00   0.50    1.40    -- -106.00 -89.00-105.90  158
157  ω   -161.00 -81.00   0.50    1.40    -- -106.00 -82.00-141.53  160
158  ω   -130.00 -85.00   0.50    1.40    -- -106.00 -74.00  74.30   90
159  ω   -107.00 -82.00   0.50    1.40    -- -106.00 -79.00  88.86   50
160  ω   -131.00 -85.00   0.50    1.40    -- -106.00 -77.00 -60.00   92
161  ω   -157.00-125.00   0.50    1.40    -- -106.00 -79.00  88.86   64
162  ω   -110.00 -83.00   0.50    1.40    -- -106.00 -79.00-124.36   54
163  ω   -162.00-135.00   0.50    1.40    -- -106.00 -79.00-124.36   54
164  ω   -175.00-139.00   0.50    1.40    -- -106.00 -74.00  74.30   72
165  ω     85.00 111.00   0.50    1.40    --  107.75  77.00  30.00   52
166  ω    120.00 145.00   0.50    1.40    --  107.75  77.00   0.00   50
167  ω     85.00 110.00   0.50    1.40    --  107.75  77.00   0.00   50
168  ω     87.00 112.00   0.50    1.40    --  107.75-125.00  60.00   50
169  ω     39.00  64.00   0.50    1.40    --  107.75-125.00  60.00   50
170  ω     41.00  66.00   0.50    1.40    --  107.75 -61.00 -90.00   50
171  ω    128.00 153.00   0.50    1.40    --  107.75  77.00-180.00   50
172  ω     85.00 120.00   0.50    1.40    --  107.75  77.00-180.00   70
173  ω     35.00  60.00   0.50    1.40    --  107.75 -61.00 -30.00   50
174  ω     38.00  64.00   0.50    1.40    --  107.75 -61.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5113
_reflns_number_total             5271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.039
_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)+(0.0223P)²+4.7444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0683
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10-C9 \\sim C10-C9A
 with sigma of 0.02
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 C11-C7 \\sim C11A-C7A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C10-C8 \\sim C10-C8A
 with sigma of 0.04
 C10-C12 \\sim C10-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C3) = Uanis(C3A)
Uanis(C7A) = Uanis(C7)
Uanis(C8A) = Uanis(C8)
Uanis(C7) = Uanis(C8)
Uanis(C9A) = Uanis(C9)
Uanis(C11A) = Uanis(C11)
Uanis(C12A) = Uanis(C12)
Uanis(C2A) = Uanis(C3A)
Uanis(C5) = Uanis(C6A)
Uanis(C7A) = Uanis(C12A)
Uanis(C12) = Uanis(C7)
4. Others
 Fixed Sof: C9(0.5) H9(0.5) C11(0.5) H11A(0.5) C8(0.5) H8(0.5) C7(0.5)
 C12(0.5) H12A(0.5) C11A(0.5) H2A(0.5) C12A(0.5) H6A(0.5) C7A(0.5) C8A(0.5)
 H3A(0.5) C9A(0.5) H1A(0.5) N1(0.5) N2A(0.5) N1A(0.5) N2(0.5) C1(0.5) H1(0.5)
 C6(0.5) C5(0.5) H5(0.5) C3(0.5) H3(0.5) C2(0.5) H2(0.5) C4(0.5) H4(0.5)
 C6A(0.5) C1A(0.5) H11(0.5) C5A(0.5) H35(0.5) C2A(0.5) H12(0.5) C4A(0.5)
 H34(0.5) C3A(0.5) H33(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C28(H28), C29(H29), C22(H22), C18(H18), C26(H26), C32(H32),
 C20(H20), C31(H31), C24(H24), C23(H23), C19(H19), C16(H16), C17(H17), C25(H25),
  C9(H9), C11(H11A), C8(H8), C12(H12A), C11A(H2A), C12A(H6A), C8A(H3A),
 C9A(H1A), C1(H1), C5(H5), C3(H3), C2(H2), C4(H4), C1A(H11), C5A(H35), C2A(H12),
  C4A(H34), C3A(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.56684(2) 0.85407(2) 0.34294(2) 0.02077(6) Uani 1 1 d . . . . .
P1 P 0.44076(10) 1.08407(10) 0.26737(7) 0.02047(19) Uani 1 1 d . . . . .
C27 C 0.5325(4) 1.1909(4) 0.2924(3) 0.0212(8) Uani 1 1 d . . . . .
C15 C 0.3935(4) 1.1593(4) 0.1172(3) 0.0230(8) Uani 1 1 d . . . . .
C10 C 0.8114(4) 0.4072(4) 0.5741(3) 0.0238(8) Uani 1 1 d D . . . .
C14 C 0.6780(4) 0.6554(4) 0.4261(3) 0.0262(8) Uani 1 1 d . . . . .
C30 C 0.6793(5) 1.3574(4) 0.3159(3) 0.0266(8) Uani 1 1 d . . . . .
H30 H 0.7290 1.4149 0.3232 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4773(4) 1.2902(4) 0.3421(3) 0.0221(8) Uani 1 1 d . . . . .
H28 H 0.3896 1.3013 0.3678 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5518(4) 1.3725(4) 0.3534(3) 0.0257(8) Uani 1 1 d . . . . .
H29 H 0.5147 1.4399 0.3873 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2815(4) 1.1282(4) 0.3275(3) 0.0226(8) Uani 1 1 d . . . . .
C22 C 0.1726(5) 1.2487(4) 0.2721(4) 0.0292(9) Uani 1 1 d . . . . .
H22 H 0.1786 1.3063 0.1994 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3103(5) 1.2759(5) -0.1106(3) 0.0311(9) Uani 1 1 d . . . . .
H18 H 0.2824 1.3154 -0.1883 0.037 Uiso 1 1 calc R U . . .
C26 C 0.2690(5) 1.0440(5) 0.4330(3) 0.0315(9) Uani 1 1 d . . . . .
H26 H 0.3425 0.9610 0.4716 0.038 Uiso 1 1 calc R U . . .
C13 C 0.7404(4) 0.5415(4) 0.4908(3) 0.0238(8) Uani 1 1 d . . . . .
C32 C 0.6625(4) 1.1743(4) 0.2566(3) 0.0267(8) Uani 1 1 d . . . . .
H32 H 0.7015 1.1053 0.2247 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3559(5) 1.0831(5) 0.0620(3) 0.0324(10) Uani 1 1 d . . . . .
H20 H 0.3580 0.9911 0.1021 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7345(5) 1.2582(5) 0.2675(3) 0.0295(9) Uani 1 1 d . . . . .
H31 H 0.8221 1.2478 0.2417 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0439(5) 1.2003(5) 0.4276(4) 0.0330(10) Uani 1 1 d . . . . .
H24 H -0.0373 1.2249 0.4617 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0556(5) 1.2849(5) 0.3227(4) 0.0341(10) Uani 1 1 d . . . . .
H23 H -0.0176 1.3686 0.2852 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3151(6) 1.1415(5) -0.0519(4) 0.0371(11) Uani 1 1 d . . . . .
H19 H 0.2905 1.0888 -0.0895 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3887(5) 1.2929(5) 0.0575(4) 0.0354(11) Uani 1 1 d . . . . .
H16 H 0.4151 1.3452 0.0948 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3464(6) 1.3527(5) -0.0557(4) 0.0375(11) Uani 1 1 d . . . . .
H17 H 0.3421 1.4456 -0.0952 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1514(5) 1.0801(5) 0.4819(4) 0.0389(11) Uani 1 1 d . . . . .
H25 H 0.1442 1.0216 0.5540 0.047 Uiso 1 1 calc R U . . .
C9 C 0.742(3) 0.309(3) 0.601(4) 0.023(4) Uani 0.5 1 d D . P A 1
H9 H 0.6565 0.3317 0.5598 0.028 Uiso 0.5 1 calc R U P A 1
C11 C 0.946(3) 0.361(3) 0.628(5) 0.028(2) Uani 0.5 1 d D . P A 1
H11A H 0.9975 0.4219 0.6100 0.033 Uiso 0.5 1 calc R U P A 1
C8 C 0.7946(11) 0.1810(12) 0.6870(10) 0.0232(14) Uani 0.5 1 d D . P A 1
H8 H 0.7406 0.1224 0.7102 0.028 Uiso 0.5 1 calc R U P A 1
C7 C 0.9274(11) 0.1400(10) 0.7380(8) 0.0232(14) Uani 0.5 1 d D . P A 1
C12 C 1.0042(12) 0.2272(9) 0.7060(8) 0.0232(14) Uani 0.5 1 d D . P A 1
H12A H 1.0970 0.1963 0.7373 0.028 Uiso 0.5 1 calc R U P A 1
C11A C 0.948(3) 0.385(3) 0.612(5) 0.028(2) Uani 0.5 1 d D . P A 2
H2A H 0.9882 0.4543 0.5807 0.033 Uiso 0.5 1 calc R U P A 2
C12A C 1.0224(12) 0.2599(9) 0.6954(8) 0.0232(14) Uani 0.5 1 d D . P A 2
H6A H 1.1127 0.2453 0.7243 0.028 Uiso 0.5 1 calc R U P A 2
C7A C 0.9629(10) 0.1576(10) 0.7354(8) 0.0232(14) Uani 0.5 1 d D . P A 2
C8A C 0.8307(11) 0.1778(12) 0.6944(10) 0.0232(14) Uani 0.5 1 d D . P A 2
H3A H 0.7956 0.1030 0.7178 0.028 Uiso 0.5 1 calc R U P A 2
C9A C 0.749(3) 0.306(3) 0.620(4) 0.023(4) Uani 0.5 1 d D . P A 2
H1A H 0.6548 0.3240 0.6001 0.028 Uiso 0.5 1 calc R U P A 2
N1 N 1.0933(8) -0.0299(9) 0.8735(7) 0.0227(16) Uani 0.5 1 d . . P A 1
N2A N 1.0476(12) 0.0318(10) 0.8234(8) 0.0287(16) Uani 0.5 1 d . . P A 2
N1A N 0.9875(12) -0.0499(12) 0.8635(8) 0.031(2) Uani 0.5 1 d . . P A 2
N2 N 0.9740(11) 0.0054(11) 0.8227(8) 0.0240(19) Uani 0.5 1 d . . P A 1
C1 C 1.2605(13) -0.2071(12) 1.0181(9) 0.026(2) Uani 0.5 1 d . . P A 1
H1 H 1.3204 -0.1544 0.9966 0.032 Uiso 0.5 1 calc R U P A 1
C6 C 1.1289(15) -0.1597(11) 0.9596(10) 0.022(2) Uani 0.5 1 d . . P A 1
C5 C 1.0442(12) -0.2377(13) 0.9912(11) 0.0269(19) Uani 0.5 1 d . . P A 1
H5 H 0.9553 -0.2084 0.9526 0.032 Uiso 0.5 1 calc R U P A 1
C3 C 1.214(5) -0.406(4) 1.144(2) 0.034(2) Uani 0.5 1 d . . P A 1
H3 H 1.2370 -0.4848 1.2110 0.041 Uiso 0.5 1 calc R U P A 1
C2 C 1.3030(14) -0.3351(14) 1.1100(18) 0.034(3) Uani 0.5 1 d . . P A 1
H2 H 1.3935 -0.3710 1.1472 0.041 Uiso 0.5 1 calc R U P A 1
C4 C 1.093(3) -0.362(3) 1.082(3) 0.041(5) Uani 0.5 1 d . . P A 1
H4 H 1.0374 -0.4189 1.1016 0.049 Uiso 0.5 1 calc R U P A 1
C6A C 1.0679(13) -0.1724(12) 0.9541(10) 0.0269(19) Uani 0.5 1 d . . P A 2
C1A C 1.1912(18) -0.1873(12) 1.0032(11) 0.031(3) Uani 0.5 1 d . . P A 2
H11 H 1.2299 -0.1156 0.9753 0.037 Uiso 0.5 1 calc R U P A 2
C5A C 1.0122(14) -0.2781(11) 0.9897(10) 0.034(3) Uani 0.5 1 d . . P A 2
H35 H 0.9289 -0.2691 0.9520 0.041 Uiso 0.5 1 calc R U P A 2
C2A C 1.2621(17) -0.3062(18) 1.0940(18) 0.034(2) Uani 0.5 1 d . . P A 2
H12 H 1.3447 -0.3134 1.1316 0.041 Uiso 0.5 1 calc R U P A 2
C4A C 1.076(3) -0.394(2) 1.078(2) 0.036(4) Uani 0.5 1 d . . P A 2
H34 H 1.0330 -0.4617 1.1068 0.043 Uiso 0.5 1 calc R U P A 2
C3A C 1.207(5) -0.414(4) 1.127(2) 0.034(2) Uani 0.5 1 d . . P A 2
H33 H 1.2572 -0.5008 1.1828 0.041 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.2762(10) . ?
Au1 C14 1.999(4) . ?
P1 C27 1.812(4) . ?
P1 C15 1.824(4) . ?
P1 C21 1.812(4) . ?
C27 C28 1.400(6) . ?
C27 C32 1.398(6) . ?
C15 C20 1.389(6) . ?
C15 C16 1.379(6) . ?
C10 C13 1.445(5) . ?
C10 C9 1.413(12) . ?
C10 C11 1.407(12) . ?
C10 C11A 1.408(12) . ?
C10 C9A 1.408(12) . ?
C14 C13 1.201(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(6) . ?
C30 C31 1.388(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(6) . ?
C29 H29 0.9500 . ?
C21 C22 1.389(6) . ?
C21 C26 1.391(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(7) . ?
C18 C17 1.385(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.374(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.391(6) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.384(6) . ?
C24 C25 1.377(7) . ?
C23 H23 0.9500 . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.393(12) . ?
C11 H11A 0.9500 . ?
C11 C12 1.396(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(10) . ?
C7 C12 1.381(11) . ?
C7 N2 1.429(14) . ?
C12 H12A 0.9500 . ?
C11A H2A 0.9500 . ?
C11A C12A 1.397(12) . ?
C12A H6A 0.9500 . ?
C12A C7A 1.387(11) . ?
C7A C8A 1.388(10) . ?
C7A N2A 1.456(14) . ?
C8A H3A 0.9500 . ?
C8A C9A 1.387(12) . ?
C9A H1A 0.9500 . ?
N1 N2 1.277(14) . ?
N1 C6 1.403(15) . ?
N2A N1A 1.216(16) . ?
N1A C6A 1.442(17) . ?
C1 H1 0.9500 . ?
C1 C6 1.408(16) . ?
C1 C2 1.426(17) . ?
C6 C5 1.374(17) . ?
C5 H5 0.9500 . ?
C5 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.36(3) . ?
C3 C4 1.34(5) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C6A C1A 1.361(18) . ?
C6A C5A 1.385(17) . ?
C1A H11 0.9500 . ?
C1A C2A 1.40(2) . ?
C5A H35 0.9500 . ?
C5A C4A 1.35(3) . ?
C2A H12 0.9500 . ?
C2A C3A 1.40(3) . ?
C4A H34 0.9500 . ?
C4A C3A 1.41(5) . ?
C3A H33 0.9500 . ?

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
C14 Au1 P1 173.38(11) . . ?
C27 P1 Au1 111.25(13) . . ?
C27 P1 C15 102.87(17) . . ?
C27 P1 C21 105.35(18) . . ?
C15 P1 Au1 118.07(13) . . ?
C21 P1 Au1 112.51(13) . . ?
C21 P1 C15 105.64(18) . . ?
C28 C27 P1 123.1(3) . . ?
C32 C27 P1 117.2(3) . . ?
C32 C27 C28 119.6(4) . . ?
C20 C15 P1 119.6(3) . . ?
C16 C15 P1 121.3(3) . . ?
C16 C15 C20 119.0(4) . . ?
C9 C10 C13 116.9(7) . . ?
C11 C10 C13 126.9(7) . . ?
C11 C10 C9 116.2(9) . . ?
C11A C10 C13 115.6(6) . . ?
C11A C10 C9A 120.9(9) . . ?
C9A C10 C13 123.4(7) . . ?
C13 C14 Au1 169.6(4) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(4) . . ?
C31 C30 H30 120.0 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C22 C21 P1 121.1(3) . . ?
C22 C21 C26 118.9(4) . . ?
C26 C21 P1 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
C17 C18 H18 120.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C14 C13 C10 176.4(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.2(4) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C10 C9 H9 118.9 . . ?
C8 C9 C10 122.1(13) . . ?
C8 C9 H9 118.9 . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 C10 121.6(12) . . ?
C12 C11 H11A 119.2 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.1(11) . . ?
C7 C8 H8 120.5 . . ?
C8 C7 N2 115.1(8) . . ?
C12 C7 C8 120.2(7) . . ?
C12 C7 N2 124.6(9) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 C11 120.0(10) . . ?
C7 C12 H12A 120.0 . . ?
C10 C11A H2A 120.2 . . ?
C12A C11A C10 119.6(12) . . ?
C12A C11A H2A 120.2 . . ?
C11A C12A H6A 120.5 . . ?
C7A C12A C11A 119.0(10) . . ?
C7A C12A H6A 120.5 . . ?
C12A C7A C8A 121.1(7) . . ?
C12A C7A N2A 115.2(8) . . ?
C8A C7A N2A 123.7(8) . . ?
C7A C8A H3A 119.5 . . ?
C9A C8A C7A 121.0(11) . . ?
C9A C8A H3A 119.5 . . ?
C10 C9A H1A 121.1 . . ?
C8A C9A C10 117.8(14) . . ?
C8A C9A H1A 121.1 . . ?
N2 N1 C6 112.1(11) . . ?
N1A N2A C7A 113.2(12) . . ?
N2A N1A C6A 114.0(12) . . ?
N1 N2 C7 115.3(12) . . ?
C6 C1 H1 120.4 . . ?
C6 C1 C2 119.3(13) . . ?
C2 C1 H1 120.4 . . ?
N1 C6 C1 115.5(11) . . ?
C5 C6 N1 124.9(13) . . ?
C5 C6 C1 119.6(11) . . ?
C6 C5 H5 121.2 . . ?
C6 C5 C4 117.6(13) . . ?
C4 C5 H5 121.2 . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C4 C3 C2 118(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.1(16) . . ?
C3 C2 H2 120.0 . . ?
C5 C4 H4 117.7 . . ?
C3 C4 C5 125(2) . . ?
C3 C4 H4 117.7 . . ?
C1A C6A N1A 123.8(12) . . ?
C1A C6A C5A 120.6(11) . . ?
C5A C6A N1A 115.7(11) . . ?
C6A C1A H11 119.3 . . ?
C6A C1A C2A 121.3(14) . . ?
C2A C1A H11 119.3 . . ?
C6A C5A H35 120.0 . . ?
C4A C5A C6A 120.1(13) . . ?
C4A C5A H35 120.0 . . ?
C1A C2A H12 121.2 . . ?
C1A C2A C3A 117.6(16) . . ?
C3A C2A H12 121.2 . . ?
C5A C4A H34 119.9 . . ?
C5A C4A C3A 120(2) . . ?
C3A C4A H34 119.9 . . ?
C2A C3A C4A 120(3) . . ?
C2A C3A H33 120.2 . . ?
C4A C3A H33 120.2 . . ?

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 P1 C27 C28 -126.0(3) . . . . ?
Au1 P1 C27 C32 56.1(3) . . . . ?
Au1 P1 C15 C20 39.1(4) . . . . ?
Au1 P1 C15 C16 -143.7(4) . . . . ?
Au1 P1 C21 C22 -159.8(3) . . . . ?
Au1 P1 C21 C26 23.2(4) . . . . ?
P1 C27 C28 C29 -176.9(3) . . . . ?
P1 C27 C32 C31 176.3(3) . . . . ?
P1 C15 C20 C19 177.8(4) . . . . ?
P1 C15 C16 C17 -176.8(4) . . . . ?
P1 C21 C22 C23 -175.7(3) . . . . ?
P1 C21 C26 C25 176.6(4) . . . . ?
C27 P1 C15 C20 162.0(4) . . . . ?
C27 P1 C15 C16 -20.8(4) . . . . ?
C27 P1 C21 C22 78.9(4) . . . . ?
C27 P1 C21 C26 -98.2(4) . . . . ?
C27 C28 C29 C30 0.2(5) . . . . ?
C27 C32 C31 C30 1.2(6) . . . . ?
C15 P1 C27 C28 106.6(3) . . . . ?
C15 P1 C27 C32 -71.3(3) . . . . ?
C15 P1 C21 C22 -29.6(4) . . . . ?
C15 P1 C21 C26 153.3(3) . . . . ?
C15 C20 C19 C18 -0.7(8) . . . . ?
C15 C16 C17 C18 -1.2(8) . . . . ?
C10 C9 C8 C7 -9(6) . . . . ?
C10 C11 C12 C7 -4(8) . . . . ?
C10 C11A C12A C7A 3(8) . . . . ?
C28 C27 C32 C31 -1.7(6) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C21 P1 C27 C28 -3.8(3) . . . . ?
C21 P1 C27 C32 178.2(3) . . . . ?
C21 P1 C15 C20 -87.8(4) . . . . ?
C21 P1 C15 C16 89.4(4) . . . . ?
C21 C22 C23 C24 -1.6(7) . . . . ?
C21 C26 C25 C24 -0.2(7) . . . . ?
C22 C21 C26 C25 -0.5(7) . . . . ?
C26 C21 C22 C23 1.4(6) . . . . ?
C13 C10 C9 C8 -174(3) . . . . ?
C13 C10 C11 C12 -179(4) . . . . ?
C13 C10 C11A C12A 178(4) . . . . ?
C13 C10 C9A C8A 176(3) . . . . ?
C32 C27 C28 C29 1.0(5) . . . . ?
C20 C15 C16 C17 0.5(8) . . . . ?
C31 C30 C29 C28 -0.7(6) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C19 C18 C17 C16 0.9(8) . . . . ?
C16 C15 C20 C19 0.5(7) . . . . ?
C17 C18 C19 C20 0.0(8) . . . . ?
C25 C24 C23 C22 0.9(7) . . . . ?
C9 C10 C11 C12 -2(8) . . . . ?
C9 C8 C7 C12 2(3) . . . . ?
C9 C8 C7 N2 -178(3) . . . . ?
C11 C10 C9 C8 9(7) . . . . ?
C8 C7 C12 C11 4(4) . . . . ?
C8 C7 N2 N1 -176.7(9) . . . . ?
C12 C7 N2 N1 3.2(15) . . . . ?
C11A C10 C9A C8A -7(7) . . . . ?
C11A C12A C7A C8A 0(4) . . . . ?
C11A C12A C7A N2A -179(4) . . . . ?
C12A C7A C8A C9A -6(3) . . . . ?
C12A C7A N2A N1A 173.4(9) . . . . ?
C7A C8A C9A C10 9(6) . . . . ?
C7A N2A N1A C6A -177.4(9) . . . . ?
C8A C7A N2A N1A -5.3(14) . . . . ?
C9A C10 C11A C12A 0(8) . . . . ?
N1 C6 C5 C4 -176.9(17) . . . . ?
N2A C7A C8A C9A 173(3) . . . . ?
N2A N1A C6A C1A 10.2(15) . . . . ?
N2A N1A C6A C5A -169.6(10) . . . . ?
N1A C6A C1A C2A 177.2(14) . . . . ?
N1A C6A C5A C4A -176.4(19) . . . . ?
N2 C7 C12 C11 -176(4) . . . . ?
N2 N1 C6 C1 178.7(9) . . . . ?
N2 N1 C6 C5 -3.5(13) . . . . ?
C1 C6 C5 C4 1(2) . . . . ?
C6 N1 N2 C7 176.6(9) . . . . ?
C6 C1 C2 C3 -4(3) . . . . ?
C6 C5 C4 C3 4(4) . . . . ?
C2 C1 C6 N1 177.3(13) . . . . ?
C2 C1 C6 C5 -0.5(19) . . . . ?
C2 C3 C4 C5 -8(5) . . . . ?
C4 C3 C2 C1 8(5) . . . . ?
C6A C1A C2A C3A 5(3) . . . . ?
C6A C5A C4A C3A -6(4) . . . . ?
C1A C6A C5A C4A 4(2) . . . . ?
C1A C2A C3A C4A -7(4) . . . . ?
C5A C6A C1A C2A -3(2) . . . . ?
C5A C4A C3A C2A 8(4) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2N
_database_code_depnum_ccdc_archive 'CCDC 2162086'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H21 Au F3 N2 P'
_chemical_formula_sum            'C32 H21 Au F3 N2 P'
_chemical_formula_weight         718.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H21 Au1 F3 N2 P1'
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.29040(10)
_cell_length_b                   17.49240(10)
_cell_length_c                   12.96260(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.5220(10)
_cell_angle_gamma                90
_cell_volume                     2720.52(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17409
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.2970
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    11.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.499
_diffrn_reflns_theta_min         3.684
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00 -29.00   0.50    0.35    --  -38.82  73.00-159.00   52
  2  ω    -25.00   7.00   0.50    0.35    --  -38.82  73.00-159.00   64
  3  ω     14.00  71.00   0.50    0.35    --   38.82  73.00-159.00  114
  4  ω     32.00  58.00   0.50    0.35    --   38.82 -73.00  70.00   52
  5  ω     83.00 155.00   0.50    1.80    --  100.00  73.00-159.00  144
  6  ω     35.00  90.00   0.50    1.80    --  100.00 -73.00  70.00  110
  7  ω    -95.00 -57.00   0.50    0.35    --  -38.82 138.00 -30.00   76
  8  ω   -103.00 -55.00   0.50    0.35    --  -38.82 -73.00  70.00   96
  9  ω   -103.00 -18.00   0.50    0.35    --  -38.82 -54.00  90.00  170
 10  ω    -47.00 -15.00   0.50    0.35    --  -38.82 138.00 -30.00   64
 11  ω   -102.00 -36.00   0.50    0.35    --  -38.82 -43.00 -30.00  132
 12  ω    -49.00 -23.00   0.50    0.35    --  -38.82 -73.00  70.00   52
 13  ω     51.00 107.00   0.50    0.35    --   38.82  32.00-150.00  112
 14  ω      0.00  56.00   0.50    0.35    --   38.82 -43.00-120.00  112
 15  ω     58.00  98.00   0.50    0.35    --   38.82  43.00-180.00   80
 16  ω      6.00  56.00   0.50    0.35    --   38.82-104.00   0.00  100
 17  ω     76.00 101.00   0.50    0.35    --   38.82  32.00-120.00   50
 18  ω     26.00  53.00   0.50    0.35    --   38.82  43.00-180.00   54
 19  ω     88.00 128.00   0.50    1.80    --  100.00 -15.00  60.00   80
 20  ω     35.00  76.00   0.50    1.80    --  100.00 -45.00 150.00   82
 21  ω     59.00  85.00   0.50    1.80    --  100.00 -61.00-120.00   52
 22  ω     84.00 116.00   0.50    1.80    --  100.00  93.00-150.00   64
 23  ω     98.00 156.00   0.50    1.80    --  100.00  15.00   0.00  116
 24  ω     42.00  79.00   0.50    1.80    --  100.00 -45.00  60.00   74
 25  ω     32.00 117.00   0.50    1.80    --  100.00 -22.00-150.00  170
 26  ω     78.00 112.00   0.50    1.80    --  100.00-133.00 150.00   68
 27  ω     37.00  69.00   0.50    1.80    --  100.00-133.00 150.00   64
 28  ω     40.00 108.00   0.50    1.80    --  100.00 -53.00-120.00  136
 29  ω    115.00 157.00   0.50    1.80    --  100.00 111.00-150.00   84
 30  ω     85.00 148.00   0.50    1.80    --  100.00  37.00-180.00  126
 31  ω    132.00 157.00   0.50    1.80    --  100.00  37.00 -90.00   50
 32  ω    119.00 145.00   0.50    1.80    --  100.00  93.00-150.00   52
 33  ω     43.00 107.00   0.50    1.80    --  100.00-133.00-120.00  128
 34  ω     33.00  58.00   0.50    1.80    --  100.00 -15.00  60.00   50
 35  ω    125.00 153.00   0.50    1.80    --  100.00  37.00 -60.00   56
 36  ω     97.00 142.00   0.50    1.80    --  100.00 111.00  30.00   90
 37  ω    119.00 145.00   0.50    1.80    --  100.00  37.00  30.00   52
 38  ω     31.00 102.00   0.50    1.80    --  100.00 -86.00 150.00  142
 39  ω     88.00 157.00   0.50    1.80    --  100.00  37.00 150.00  138
 40  ω    123.00 148.00   0.50    1.80    --  100.00  69.00 -90.00   50
 41  ω     78.00 107.00   0.50    1.80    --  100.00  69.00 -90.00   58
 42  ω     53.00  79.00   0.50    1.80    --  100.00 -37.00-120.00   52
 43  ω     38.00 113.00   0.50    1.80    --  100.00-133.00  90.00  150
 44  ω    -59.00 -34.00   0.50    0.35    --  -38.82  73.00-159.00   50
 45  ω    -99.00 -72.00   0.50    0.35    --  -38.82 -32.00 -90.00   54
 46  ω    -52.00  33.00   0.50    0.35    --  -38.82  21.00-180.00  170
 47  ω      4.00  37.00   0.50    0.35    --  -38.82  11.00-150.00   66
 48  ω    -61.00 -35.00   0.50    0.35    --  -38.82 -32.00 -90.00   52
 49  ω    -35.00 -10.00   0.50    0.35    --  -38.82  11.00-150.00   50
 50  ω     69.00  94.00   0.50    0.35    --   38.82  65.00   0.00   50
 51  ω     -6.00  20.00   0.50    0.35    --   38.82 -32.00 -60.00   52
 52  ω    -24.00   4.00   0.50    0.35    --   38.82 -43.00  60.00   56
 53  ω     54.00  98.00   0.50    0.35    --   38.82  43.00 -60.00   88
 54  ω     16.00  50.00   0.50    0.35    --   38.82  65.00   0.00   68
 55  ω      5.00  30.00   0.50    0.35    --   38.82 -32.00  90.00   50
 56  ω     22.00  70.00   0.50    0.35    --   38.82-138.00 -30.00   96
 57  ω     10.00  44.00   0.50    0.35    --   38.82 -43.00  60.00   68
 58  ω     46.00  71.00   0.50    1.80    --  100.00 -61.00 150.00   50
 59  ω     86.00 113.00   0.50    1.80    --  100.00  53.00   0.00   54
 60  ω     85.00 111.00   0.50    1.80    --  100.00  61.00-180.00   52
 61  ω     81.00 128.00   0.50    1.80    --  100.00 -86.00 -90.00   94
 62  ω     41.00  69.00   0.50    1.80    --  100.00 -86.00 -90.00   56
 63  ω     34.00  65.00   0.50    1.80    --  100.00 -93.00 -90.00   62
 64  ω    109.00 138.00   0.50    1.80    --  100.00  77.00-120.00   58
 65  ω     55.00  98.00   0.50    1.80    --  100.00 -22.00  60.00   86
 66  ω     83.00 108.00   0.50    1.80    --  100.00-111.00  90.00   50
 67  ω    127.00 153.00   0.50    1.80    --  100.00  53.00 120.00   52
 68  ω     87.00 113.00   0.50    1.80    --  100.00  93.00   0.00   52
 69  ω     41.00  67.00   0.50    1.80    --  100.00 -93.00 150.00   52
 70  ω     83.00 117.00   0.50    1.80    --  100.00  53.00 -60.00   68
 71  ω     31.00  68.00   0.50    1.80    --  100.00-111.00 150.00   74
 72  ω     79.00 104.00   0.50    1.80    --  100.00-111.00 150.00   50
 73  ω     39.00  71.00   0.50    1.80    --  100.00-111.00  90.00   64
 74  ω     96.00 122.00   0.50    1.80    --  100.00  93.00 -30.00   52
 75  ω     86.00 121.00   0.50    1.80    --  100.00  30.00-180.00   70
 76  ω     80.00 105.00   0.50    1.80    --  100.00  53.00 120.00   50
 77  ω     99.00 147.00   0.50    1.80    --  100.00  30.00 120.00   96
 78  ω     97.00 123.00   0.50    1.80    --  100.00 -69.00   0.00   52
 79  ω     58.00  84.00   0.50    1.80    --  100.00 -69.00   0.00   52
 80  ω    105.00 145.00   0.50    1.80    --  100.00  61.00  30.00   80
 81  ω     78.00 106.00   0.50    1.80    --  100.00  61.00 -30.00   56
 82  ω     80.00 106.00   0.50    1.80    --  100.00  53.00 -90.00   52
 83  ω     82.00 114.00   0.50    1.80    --  100.00  53.00 -30.00   64
 84  ω    132.00 157.00   0.50    1.80    --  100.00  30.00-120.00   50
 85  ω    132.00 157.00   0.50    1.80    --  100.00  93.00 -30.00   50
 86  ω     82.00 118.00   0.50    1.80    --  100.00  45.00 -60.00   72
 87  ω     83.00 109.00   0.50    1.80    --  100.00  45.00 -30.00   52
 88  ω    124.00 150.00   0.50    1.80    --  100.00  45.00 -30.00   52
 89  ω    124.00 157.00   0.50    1.80    --  100.00  53.00-180.00   66
 90  ω     78.00 104.00   0.50    1.80    --  100.00  61.00 -60.00   52
 91  ω     87.00 112.00   0.50    1.80    --  100.00  30.00-120.00   50
 92  ω     84.00 110.00   0.50    1.80    --  100.00 -61.00 150.00   52
 93  ω     64.00 103.00   0.50    1.80    --  100.00-133.00-150.00   78
 94  ω     81.00 121.00   0.50    1.80    --  100.00  61.00 -90.00   80
 95  ω     77.00 117.00   0.50    1.80    --  100.00  69.00 -30.00   80
 96  ω    119.00 145.00   0.50    1.80    --  100.00  69.00 -60.00   52
 97  ω     34.00  85.00   0.50    1.80    --  100.00 -37.00  90.00  102
 98  ω     96.00 121.00   0.50    1.80    --  100.00 -61.00  90.00   50
 99  ω     77.00 114.00   0.50    1.80    --  100.00  69.00 -60.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0896355000
_diffrn_orient_matrix_UB_12      -0.0510555000
_diffrn_orient_matrix_UB_13      -0.0314685000
_diffrn_orient_matrix_UB_21      0.0919430000
_diffrn_orient_matrix_UB_22      0.0495092000
_diffrn_orient_matrix_UB_23      0.0680586000
_diffrn_orient_matrix_UB_31      -0.0004550000
_diffrn_orient_matrix_UB_32      -0.0519499000
_diffrn_orient_matrix_UB_33      0.0959112000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4780
_reflns_number_total             5187
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.520
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.087
_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)+(0.0555P)²+1.6341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(N2A)
Uanis(N1A) = Uanis(N1)
3. Others
 Fixed Sof: N1(0.8) N2(0.8) N1A(0.2) N2A(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C32(H32), C29(H29), C16(H16), C22(H22), C20(H20), C3(H3), C11(H11),
 C26(H26), C1(H1), C19(H19), C23(H23), C17(H17), C31(H31), C2(H2), C25(H25),
 C4(H4), C8(H8), C9(H9), C12(H12), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.48670(2) 0.14643(2) 0.41338(2) 0.01869(8) Uani 1 1 d . . . . .
P1 P 0.59062(7) 0.06284(4) 0.34157(6) 0.01801(16) Uani 1 1 d . . . . .
F2 F 0.34195(18) -0.21212(11) 0.15895(17) 0.0280(4) Uani 1 1 d . . . . .
F1 F 0.9852(2) -0.04632(14) 0.65427(19) 0.0386(5) Uani 1 1 d . . . . .
F3 F 0.81951(19) 0.20757(14) 0.03503(18) 0.0345(5) Uani 1 1 d . . . . .
C14 C 0.3998(3) 0.22255(18) 0.4790(3) 0.0236(7) Uani 1 1 d . . . . .
C27 C 0.6570(3) 0.10330(18) 0.2422(3) 0.0199(6) Uani 1 1 d . . . . .
C28 C 0.7602(3) 0.07618(19) 0.2295(3) 0.0220(6) Uani 1 1 d . . . . .
H28 H 0.7941 0.0344 0.2712 0.026 Uiso 1 1 calc R . . . .
C15 C 0.7080(3) 0.02653(19) 0.4397(3) 0.0201(6) Uani 1 1 d . . . . .
N1 N 0.1076(3) 0.5676(2) 0.6340(3) 0.0235(7) Uani 0.8 1 d . . P A 1
C32 C 0.6069(3) 0.1637(2) 0.1793(3) 0.0233(7) Uani 1 1 d . . . . .
H32 H 0.5356 0.1813 0.1857 0.028 Uiso 1 1 calc R . . . .
C29 C 0.8138(3) 0.1094(2) 0.1570(3) 0.0253(7) Uani 1 1 d . . . . .
H29 H 0.8831 0.0902 0.1469 0.030 Uiso 1 1 calc R . . . .
C16 C 0.7253(3) -0.0511(2) 0.4606(3) 0.0243(7) Uani 1 1 d . . . . .
H16 H 0.6734 -0.0875 0.4243 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4228(3) -0.04506(19) 0.3207(3) 0.0222(7) Uani 1 1 d . . . . .
H22 H 0.3998 -0.0167 0.3747 0.027 Uiso 1 1 calc R . . . .
C20 C 0.7847(3) 0.0798(2) 0.4941(3) 0.0244(7) Uani 1 1 d . . . . .
H20 H 0.7723 0.1329 0.4810 0.029 Uiso 1 1 calc R . . . .
C13 C 0.3501(3) 0.27142(19) 0.5132(3) 0.0214(7) Uani 1 1 d . . . . .
C3 C -0.1097(3) 0.7355(2) 0.7059(3) 0.0316(8) Uani 1 1 d . . . . .
H3 H -0.1561 0.7756 0.7208 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3242(4) 0.4080(2) 0.5519(3) 0.0322(8) Uani 1 1 d . . . . .
H11 H 0.3947 0.4201 0.5374 0.039 Uiso 1 1 calc R . . . .
C21 C 0.5147(3) -0.02077(18) 0.2832(3) 0.0204(6) Uani 1 1 d . . . . .
C26 C 0.5482(3) -0.0625(2) 0.2028(3) 0.0251(7) Uani 1 1 d . . . . .
H26 H 0.6106 -0.0461 0.1763 0.030 Uiso 1 1 calc R . . . .
C10 C 0.2874(3) 0.3323(2) 0.5472(3) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.0722(3) 0.5007(2) 0.6263(3) 0.0259(8) Uani 0.8 1 d . . P A 1
C18 C 0.8923(3) -0.0223(2) 0.5839(3) 0.0277(7) Uani 1 1 d . . . . .
C30 C 0.7634(3) 0.1713(2) 0.1002(3) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.0615(3) 0.6942(2) 0.6650(3) 0.0324(8) Uani 1 1 d . . . . .
H1 H 0.1333 0.7059 0.6531 0.039 Uiso 1 1 calc R . . . .
C19 C 0.8781(3) 0.0558(2) 0.5668(3) 0.0284(7) Uani 1 1 d . . . . .
H19 H 0.9308 0.0914 0.6036 0.034 Uiso 1 1 calc R . . . .
C23 C 0.3639(3) -0.10999(19) 0.2805(3) 0.0235(7) Uani 1 1 d . . . . .
H23 H 0.3014 -0.1269 0.3064 0.028 Uiso 1 1 calc R . . . .
C6 C 0.0249(4) 0.6190(2) 0.6605(3) 0.0314(8) Uani 1 1 d . . . . .
C17 C 0.8186(3) -0.0759(2) 0.5349(3) 0.0286(8) Uani 1 1 d . . . . .
H17 H 0.8303 -0.1286 0.5508 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6600(3) 0.19820(19) 0.1075(3) 0.0239(7) Uani 1 1 d . . . . .
H31 H 0.6259 0.2393 0.0645 0.029 Uiso 1 1 calc R . . . .
C2 C -0.0068(3) 0.7521(2) 0.6869(3) 0.0328(9) Uani 1 1 d . . . . .
H2 H 0.0177 0.8037 0.6887 0.039 Uiso 1 1 calc R . . . .
C24 C 0.4001(4) -0.14964(18) 0.2004(3) 0.0248(8) Uani 1 1 d . . . . .
C25 C 0.4900(3) -0.1275(2) 0.1622(3) 0.0290(8) Uani 1 1 d . . . . .
H25 H 0.5126 -0.1563 0.1084 0.035 Uiso 1 1 calc R . . . .
C4 C -0.1462(4) 0.6600(3) 0.7034(3) 0.0345(9) Uani 1 1 d . . . . .
H4 H -0.2171 0.6483 0.7174 0.041 Uiso 1 1 calc R . . . .
C8 C 0.1168(4) 0.3735(3) 0.5950(3) 0.0388(9) Uani 1 1 d . . . . .
H8 H 0.0463 0.3616 0.6097 0.047 Uiso 1 1 calc R . . . .
C7 C 0.1529(4) 0.4476(3) 0.5990(3) 0.0409(10) Uani 1 1 d . . . . .
C9 C 0.1831(3) 0.3161(2) 0.5693(3) 0.0318(8) Uani 1 1 d . . . . .
H9 H 0.1578 0.2647 0.5666 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2566(4) 0.4661(2) 0.5783(3) 0.0406(10) Uani 1 1 d . . . . .
H12 H 0.2811 0.5178 0.5820 0.049 Uiso 1 1 calc R . . . .
C5 C -0.0788(4) 0.6023(2) 0.6805(3) 0.0325(8) Uani 1 1 d . . . . .
H5 H -0.1036 0.5508 0.6783 0.039 Uiso 1 1 calc R . . . .
N1A N 0.0484(15) 0.5389(10) 0.6380(12) 0.0235(7) Uani 0.2 1 d . . P A 2
N2A N 0.1393(15) 0.5415(10) 0.6070(13) 0.0259(8) Uani 0.2 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 P1 2.2697(8) . ?
Au1 C14 2.007(3) . ?
P1 C27 1.811(3) . ?
P1 C15 1.818(3) . ?
P1 C21 1.810(3) . ?
F2 C24 1.352(4) . ?
F1 C18 1.365(4) . ?
F3 C30 1.358(4) . ?
C14 C13 1.191(5) . ?
C27 C28 1.396(5) . ?
C27 C32 1.393(5) . ?
C28 C29 1.388(5) . ?
C15 C16 1.393(5) . ?
C15 C20 1.402(5) . ?
N1 N2 1.244(6) . ?
N1 C6 1.453(5) . ?
C32 C31 1.385(5) . ?
C29 C30 1.378(5) . ?
C16 C17 1.396(5) . ?
C22 C21 1.390(5) . ?
C22 C23 1.386(5) . ?
C20 C19 1.384(5) . ?
C13 C10 1.439(5) . ?
C3 C2 1.370(6) . ?
C3 C4 1.394(6) . ?
C11 C10 1.398(5) . ?
C11 C12 1.402(6) . ?
C21 C26 1.405(5) . ?
C26 C25 1.385(5) . ?
C10 C9 1.401(6) . ?
N2 C7 1.457(6) . ?
C18 C19 1.388(5) . ?
C18 C17 1.360(6) . ?
C30 C31 1.378(5) . ?
C1 C6 1.387(6) . ?
C1 C2 1.385(6) . ?
C23 C24 1.399(5) . ?
C6 C5 1.386(6) . ?
C6 N1A 1.471(19) . ?
C24 C25 1.361(6) . ?
C4 C5 1.377(6) . ?
C8 C7 1.368(7) . ?
C8 C9 1.379(6) . ?
C7 C12 1.395(7) . ?
C7 N2A 1.656(18) . ?
N1A N2A 1.27(3) . ?

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
C14 Au1 P1 177.93(10) . . ?
C27 P1 Au1 114.84(11) . . ?
C27 P1 C15 102.85(15) . . ?
C15 P1 Au1 111.70(11) . . ?
C21 P1 Au1 114.03(11) . . ?
C21 P1 C27 106.83(15) . . ?
C21 P1 C15 105.60(15) . . ?
C13 C14 Au1 175.4(3) . . ?
C28 C27 P1 120.8(2) . . ?
C32 C27 P1 120.2(3) . . ?
C32 C27 C28 119.0(3) . . ?
C29 C28 C27 120.9(3) . . ?
C16 C15 P1 122.8(3) . . ?
C16 C15 C20 119.5(3) . . ?
C20 C15 P1 117.7(3) . . ?
N2 N1 C6 110.5(4) . . ?
C31 C32 C27 120.8(3) . . ?
C30 C29 C28 117.8(3) . . ?
C15 C16 C17 120.3(3) . . ?
C23 C22 C21 121.1(3) . . ?
C19 C20 C15 120.6(3) . . ?
C14 C13 C10 176.1(4) . . ?
C2 C3 C4 120.2(4) . . ?
C10 C11 C12 119.6(4) . . ?
C22 C21 P1 119.0(2) . . ?
C22 C21 C26 119.4(3) . . ?
C26 C21 P1 121.5(3) . . ?
C25 C26 C21 119.9(3) . . ?
C11 C10 C13 121.6(3) . . ?
C11 C10 C9 119.0(4) . . ?
C9 C10 C13 119.2(4) . . ?
N1 N2 C7 112.0(4) . . ?
F1 C18 C19 117.8(3) . . ?
C17 C18 F1 118.4(3) . . ?
C17 C18 C19 123.7(3) . . ?
F3 C30 C29 118.0(3) . . ?
F3 C30 C31 118.9(3) . . ?
C29 C30 C31 123.1(3) . . ?
C2 C1 C6 119.8(4) . . ?
C20 C19 C18 117.7(3) . . ?
C22 C23 C24 117.5(3) . . ?
C1 C6 N1 111.1(4) . . ?
C1 C6 N1A 146.6(8) . . ?
C5 C6 N1 129.3(4) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 N1A 93.7(8) . . ?
C18 C17 C16 118.2(3) . . ?
C30 C31 C32 118.2(3) . . ?
C3 C2 C1 120.4(4) . . ?
F2 C24 C23 118.1(3) . . ?
F2 C24 C25 119.1(3) . . ?
C25 C24 C23 122.9(3) . . ?
C24 C25 C26 119.2(3) . . ?
C5 C4 C3 119.5(4) . . ?
C7 C8 C9 119.7(4) . . ?
C8 C7 N2 112.4(4) . . ?
C8 C7 C12 121.0(4) . . ?
C8 C7 N2A 154.9(7) . . ?
C12 C7 N2 126.6(4) . . ?
C12 C7 N2A 83.8(7) . . ?
C8 C9 C10 121.1(4) . . ?
C7 C12 C11 119.5(4) . . ?
C4 C5 C6 120.5(4) . . ?
N2A N1A C6 104.7(15) . . ?
N1A N2A C7 95.3(13) . . ?

_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 1.724
_oxdiff_exptl_absorpt_empirical_full_min 0.729
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4N
_database_code_depnum_ccdc_archive 'CCDC 2162088'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H25 Au N4'
_chemical_formula_sum            'C23 H25 Au N4'
_chemical_formula_weight         554.43
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7163(5)
_cell_length_b                   10.5957(3)
_cell_length_c                   11.3229(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.813(2)
_cell_angle_gamma                90
_cell_volume                     2118.01(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20611
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.3880
_cell_measurement_theta_min      2.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.173
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37739
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.445
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  23.00   0.50    0.05    --   47.20 -19.00 -90.00   96
  2  ω    -25.00  25.00   0.50    0.05    --   47.20 -19.00-180.00  100
  3  ω     37.00  63.00   0.50    0.06    --  107.75 -61.00 -60.00   52
  4  ω     60.00  85.00   0.50    0.06    --  107.75-158.00 -45.00   50
  5  ω     37.00  71.00   0.50    0.06    --  107.75 -61.00  90.00   68
  6  ω     40.00  70.00   0.50    0.06    --  107.75 -61.00 150.00   60
  7  ω     72.00 104.00   0.50    0.06    --  107.75-118.00 108.00   64
  8  ω     80.00 112.00   0.50    0.06    --  107.75-125.00 150.00   64
  9  ω     49.00  88.00   0.50    0.05    --   47.20-118.00 108.00   78
 10  ω     48.00  73.00   0.50    0.06    --  107.75-125.00 150.00   50
 11  ω     36.00 107.00   0.50    0.06    --  107.75 -87.00  78.81  142
 12  ω    153.00 178.00   0.50    0.06    --  107.75  45.00   0.00   50
 13  ω    115.00 141.00   0.50    0.06    --  107.75  45.00   0.00   52
 14  ω     77.00 119.00   0.50    0.05    --   47.20 125.00 120.00   84
 15  ω     84.00 120.00   0.50    0.05    --   47.20 125.00 150.00   72
 16  ω    151.00 178.00   0.50    0.06    --  107.75  30.00 120.00   54
 17  ω     95.00 143.00   0.50    0.06    --  107.75  30.00 120.00   96
 18  ω     52.00  78.00   0.50    0.05    --   47.20 158.00 -11.00   52
 19  ω    117.00 146.00   0.50    0.06    --  107.75 158.00 -11.00   58
 20  ω    128.00 153.00   0.50    0.06    --  107.75 118.00-165.00   50
 21  ω    103.00 174.00   0.50    0.06    --  107.75  30.00-180.00  142
 22  ω     43.00 112.00   0.50    0.06    --  107.75-125.00-180.00  138
 23  ω    -74.00 -49.00   0.50    0.05    --  -47.20 118.00-165.00   50
 24  ω    -90.00 -62.00   0.50    0.06    -- -106.00 118.00-165.00   56
 25  ω    -91.00 -45.00   0.50    0.06    -- -106.00  77.00-150.00   92
 26  ω    -89.00 -33.00   0.50    0.06    -- -106.00  77.00-180.00  112
 27  ω    -97.00 -72.00   0.50    0.05    --  -47.20 158.00 -11.00   50
 28  ω   -108.00 -83.00   0.50    0.06    -- -106.00 158.00 -11.00   50
 29  ω   -112.00 -62.00   0.50    0.06    -- -106.00 125.00  90.00  100
 30  ω    -70.00 -38.00   0.50    0.06    -- -106.00 125.00 150.00   64
 31  ω    -71.00 -36.00   0.50    0.06    -- -106.00  61.00 120.00   70
 32  ω    -67.00 -42.00   0.50    0.06    -- -106.00  61.00  30.00   50
 33  ω   -109.00 -83.00   0.50    0.06    -- -106.00 125.00 150.00   52
 34  ω   -125.00 -61.00   0.50    0.06    -- -106.00 143.00 132.08  128
 35  ω   -176.00-111.00   0.50    0.06    -- -106.00 -30.00 -60.00  130
 36  ω   -120.00 -74.00   0.50    0.05    --  -47.20-125.00-180.00   92
 37  ω   -109.00 -82.00   0.50    0.05    --  -47.20-158.00 -45.00   54
 38  ω   -105.00 -57.00   0.50    0.06    -- -106.00-158.00 -45.00   96
 39  ω   -152.00-127.00   0.50    0.06    -- -106.00-118.00 108.00   50
 40  ω   -168.00-110.00   0.50    0.06    -- -106.00 -94.00 120.00  116
 41  ω   -108.00 -83.00   0.50    0.06    -- -106.00 158.00 -11.00   50
 42  ω    -42.00  21.00   0.50    0.05    --  -47.20  37.00-120.00  126
 43  ω    -22.00   4.00   0.50    0.05    --  -47.20  19.00  90.00   52
 44  ω   -120.00 -77.00   0.50    0.05    --  -47.20-125.00  30.00   86
 45  ω     74.00  99.00   0.50    0.05    --   47.20 125.00-180.00   50
 46  ω    -13.00  24.00   0.50    0.05    --   47.20 -77.00 120.00   74
 47  ω     30.00  70.00   0.50    0.05    --   47.20 -77.00 120.00   80
 48  ω   -173.00-133.00   0.50    0.06    -- -106.00 -30.00 -30.00   80
 49  ω   -108.00 -83.00   0.50    0.06    -- -106.00 109.00  43.74   50
 50  ω   -107.00 -73.00   0.50    0.06    -- -106.00 109.00 -52.87   68
 51  ω    -61.00 -35.00   0.50    0.06    -- -106.00 109.00 -52.87   52
 52  ω   -108.00 -62.00   0.50    0.06    -- -106.00 110.00   8.62   92
 53  ω   -124.00 -93.00   0.50    0.06    -- -106.00 -30.00 -30.00   62
 54  ω    -72.00 -46.00   0.50    0.06    -- -106.00 125.00  30.00   52
 55  ω     82.00 109.00   0.50    0.06    --  107.75-125.00 -90.00   54
 56  ω     38.00  67.00   0.50    0.06    --  107.75-125.00 -90.00   58
 57  ω     96.00 161.00   0.50    0.06    --  107.75  45.00  30.00  130
 58  ω    134.00 172.00   0.50    0.06    --  107.75  45.00 150.00   76
 59  ω     95.00 121.00   0.50    0.06    --  107.75  45.00 150.00   52
 60  ω     86.00 111.00   0.50    0.06    --  107.75-125.00 -60.00   50
 61  ω     76.00 112.00   0.50    0.06    --  107.75-125.00  60.00   72
 62  ω    153.00 178.00   0.50    0.06    --  107.75  45.00 -30.00   50
 63  ω     36.00  62.00   0.50    0.06    --  107.75-125.00  60.00   52
 64  ω    142.00 168.00   0.50    0.06    --  107.75  61.00  60.00   52
 65  ω     97.00 123.00   0.50    0.06    --  107.75  45.00 -30.00   52
 66  ω     37.00  68.00   0.50    0.06    --  107.75 -94.00   0.00   62
 67  ω     95.00 122.00   0.50    0.06    --  107.75  61.00 -30.00   54
 68  ω     45.00  71.00   0.50    0.06    --  107.75 -77.00   0.00   52
 69  ω     81.00 106.00   0.50    0.06    --  107.75 -77.00   0.00   50
 70  ω     81.00 106.00   0.50    0.06    --  107.75 -94.00 -30.00   50
 71  ω     62.00  88.00   0.50    0.06    --  107.75 -77.00-120.00   52
 72  ω     92.00 134.00   0.50    0.06    --  107.75  61.00  60.00   84
 73  ω     35.00  79.00   0.50    0.06    --  107.75-125.00-120.00   88
 74  ω     35.00  66.00   0.50    0.06    --  107.75 -61.00 120.00   62
 75  ω     79.00 105.00   0.50    0.06    --  107.75 -77.00-150.00   52
 76  ω     38.00  73.00   0.50    0.06    --  107.75 -77.00 -90.00   70
 77  ω    100.00 126.00   0.50    0.06    --  107.75-144.00 -76.71   52
 78  ω     56.00  95.00   0.50    0.06    --  107.75 -94.00 -60.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4339
_reflns_number_total             4464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.349
_refine_diff_density_min         -2.532
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.103
_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)+(0.0619P)²+3.0878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C8 \\sim C10-C8A
 with sigma of 0.04
 C10-C11 \\sim C10-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C8-C7 \\sim C8A-C7A
 with sigma of 0.02
 C11-C7 \\sim C11A-C7A
 with sigma of 0.04
 C12-C7 \\sim C12A-C7A
 with sigma of 0.02
 C9-C7 \\sim C9A-C7A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 C10-C9 \\sim C10-C9A
 with sigma of 0.02
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 C10-C12 \\sim C10-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11A)
Uanis(C9A) = Uanis(C9)
Uanis(C8A) = Uanis(C8)
Uanis(C7) = Uanis(C7A)
Uanis(C12) = Uanis(C12A)
Uanis(C6) = Uanis(C6A)
Uanis(C1) = Uanis(C1A)
Uanis(C5A) = Uanis(C5)
Uanis(C5) = Uanis(C4)
Uanis(C2) = Uanis(C3)
Uanis(N2) = Uanis(N2A)
Uanis(N1A) = Uanis(N1)
Uanis(C4A) = Uanis(C4)
Uanis(C3) = Uanis(C3A)
Uanis(C2) = Uanis(C2A)
4. Others
 Fixed Sof: C9(0.85) H9(0.85) C8(0.85) H8(0.85) C11(0.85) H11(0.85) C12(0.85)
 H12(0.85) N1(0.85) C7(0.85) N2(0.85) C6(0.85) C5(0.85) H5(0.85) C4(0.85)
 H4(0.85) C3(0.85) H3(0.85) C2(0.85) H2(0.85) C1(0.85) H1(0.85) C9A(0.15)
 H9A(0.15) C11A(0.15) H11A(0.15) C12A(0.15) H12A(0.15) C7A(0.15) C8A(0.15)
 H8A(0.15) N2A(0.15) N1A(0.15) C5A(0.15) H5A(0.15) C6A(0.15) C1A(0.15)
 H1A(0.15) C2A(0.15) H2A(0.15) C3A(0.15) H3A(0.15) C4A(0.15) H4A(0.15)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C16(H16)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C20(H20), C19(H19), C11(H11), C12(H12), C5(H5), C4(H4),
 C3(H3), C2(H2), C1(H1), C9A(H9A), C11A(H11A), C12A(H12A), C8A(H8A), C5A(H5A),
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A)
5.c Fitted hexagon refined as free rotating group:
 C5A(C6A,C1A,C2A,C3A,C4A)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.85342(2) 1.01695(2) 0.27469(2) 0.01949(9) Uani 1 1 d . . . . .
N4 N 0.86677(17) 1.2366(3) 0.1048(3) 0.0218(6) Uani 1 1 d . . . . .
N3 N 0.97660(18) 1.1715(3) 0.1740(3) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.9015(2) 1.1502(4) 0.1775(3) 0.0225(7) Uani 1 1 d . . . . .
C14 C 0.8045(2) 0.8842(4) 0.3663(3) 0.0218(7) Uani 1 1 d . . . . .
C10 C 0.7247(2) 0.6985(4) 0.4469(3) 0.0221(7) Uani 1 1 d D . . . .
C13 C 0.7698(2) 0.8003(4) 0.4078(3) 0.0220(7) Uani 1 1 d . . . . .
C9 C 0.6737(5) 0.6327(9) 0.3667(4) 0.0232(11) Uani 0.85 1 d D . P A 1
H9 H 0.6694 0.6554 0.2870 0.028 Uiso 0.85 1 calc R U P A 1
C21 C 0.7838(2) 1.2448(4) 0.0763(3) 0.0251(8) Uani 1 1 d . . . . .
H21 H 0.7601 1.1804 0.1232 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7530(2) 1.3718(4) 0.1100(4) 0.0327(9) Uani 1 1 d . . . . .
H22A H 0.7671 1.3879 0.1923 0.049 Uiso 1 1 calc R U . . .
H22B H 0.6987 1.3714 0.0962 0.049 Uiso 1 1 calc R U . . .
H22C H 0.7735 1.4365 0.0627 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6299(3) 0.5349(5) 0.4045(5) 0.0227(12) Uani 0.85 1 d D . P A 1
H8 H 0.5976 0.4908 0.3503 0.027 Uiso 0.85 1 calc R U P A 1
C20 C 0.9199(2) 1.3131(4) 0.0564(4) 0.0269(8) Uani 1 1 d . . . . .
H20 H 0.9100 1.3799 0.0041 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9887(2) 1.2717(4) 0.1000(4) 0.0287(8) Uani 1 1 d . . . . .
H19 H 1.0353 1.3044 0.0834 0.034 Uiso 1 1 calc R U . . .
C11 C 0.7293(4) 0.6637(8) 0.5666(4) 0.0223(11) Uani 0.85 1 d D . P A 1
H11 H 0.7634 0.7044 0.6207 0.027 Uiso 0.85 1 calc R U P A 1
C12 C 0.6828(3) 0.5682(5) 0.6053(4) 0.0197(10) Uani 0.85 1 d D . P A 1
H12 H 0.6843 0.5485 0.6855 0.024 Uiso 0.85 1 calc R U P A 1
C23 C 0.7645(2) 1.2135(5) -0.0539(4) 0.0310(9) Uani 1 1 d . . . . .
H23A H 0.7889 1.2729 -0.1022 0.046 Uiso 1 1 calc R U . . .
H23B H 0.7106 1.2180 -0.0719 0.046 Uiso 1 1 calc R U . . .
H23C H 0.7817 1.1298 -0.0698 0.046 Uiso 1 1 calc R U . . .
C16 C 1.0353(2) 1.0925(4) 0.2377(4) 0.0306(9) Uani 1 1 d . . . . .
H16 H 1.0096 1.0346 0.2887 0.037 Uiso 1 1 calc R U . . .
C18 C 1.0881(3) 1.1722(5) 0.3164(4) 0.0414(11) Uani 1 1 d . . . . .
H18A H 1.1182 1.2237 0.2686 0.062 Uiso 1 1 calc R U . . .
H18B H 1.1208 1.1187 0.3665 0.062 Uiso 1 1 calc R U . . .
H18C H 1.0593 1.2254 0.3646 0.062 Uiso 1 1 calc R U . . .
C17 C 1.0749(4) 1.0131(6) 0.1504(6) 0.060(2) Uani 1 1 d . . . . .
H17A H 1.0378 0.9707 0.0979 0.090 Uiso 1 1 calc R U . . .
H17B H 1.1065 0.9517 0.1927 0.090 Uiso 1 1 calc R U . . .
H17C H 1.1054 1.0665 0.1053 0.090 Uiso 1 1 calc R U . . .
N1 N 0.5516(2) 0.3415(4) 0.4946(3) 0.0205(7) Uani 0.85 1 d . . P A 1
C7 C 0.6346(3) 0.5028(4) 0.5242(5) 0.0188(10) Uani 0.85 1 d D . P A 1
N2 N 0.5917(2) 0.4034(4) 0.5714(3) 0.0210(7) Uani 0.85 1 d . . P A 1
C6 C 0.5087(3) 0.2412(5) 0.5399(4) 0.0209(11) Uani 0.85 1 d . . P A 1
C5 C 0.4567(3) 0.1846(5) 0.4583(4) 0.0238(9) Uani 0.85 1 d . . P A 1
H5 H 0.4527 0.2113 0.3798 0.029 Uiso 0.85 1 calc R U P A 1
C4 C 0.4102(3) 0.0875(6) 0.4937(5) 0.0238(9) Uani 0.85 1 d . . P A 1
H4 H 0.3746 0.0504 0.4394 0.029 Uiso 0.85 1 calc R U P A 1
C3 C 0.4178(4) 0.0470(7) 0.6108(5) 0.0238(7) Uani 0.85 1 d . . P A 1
H3 H 0.3873 -0.0179 0.6350 0.029 Uiso 0.85 1 calc R U P A 1
C2 C 0.4706(3) 0.1031(6) 0.6919(5) 0.0238(7) Uani 0.85 1 d . . P A 1
H2 H 0.4756 0.0747 0.7699 0.029 Uiso 0.85 1 calc R U P A 1
C1 C 0.5160(3) 0.2008(6) 0.6579(4) 0.0229(11) Uani 0.85 1 d . . P A 1
H1 H 0.5509 0.2390 0.7127 0.027 Uiso 0.85 1 calc R U P A 1
C9A C 0.683(3) 0.643(6) 0.347(2) 0.0232(11) Uani 0.15 1 d D . P A 2
H9A H 0.6903 0.6700 0.2711 0.028 Uiso 0.15 1 calc R U P A 2
C11A C 0.714(3) 0.651(5) 0.560(2) 0.0223(11) Uani 0.15 1 d D . P A 2
H11A H 0.7377 0.6900 0.6265 0.027 Uiso 0.15 1 calc R U P A 2
C12A C 0.6697(19) 0.545(3) 0.572(2) 0.0197(10) Uani 0.15 1 d D . P A 2
H12A H 0.6708 0.5024 0.6438 0.024 Uiso 0.15 1 calc R U P A 2
C7A C 0.6237(17) 0.502(3) 0.476(3) 0.0188(10) Uani 0.15 1 d D . P A 2
C8A C 0.6297(19) 0.550(3) 0.365(3) 0.0227(12) Uani 0.15 1 d D . P A 2
H8A H 0.5985 0.5191 0.3009 0.027 Uiso 0.15 1 calc R U P A 2
N2A N 0.5730(13) 0.396(2) 0.478(2) 0.0210(7) Uani 0.15 1 d . . P A 2
N1A N 0.5783(13) 0.348(3) 0.573(2) 0.0205(7) Uani 0.15 1 d . . P A 2
C5A C 0.4726(18) 0.207(3) 0.478(2) 0.0238(9) Uani 0.15 1 d G . P A 2
H5A H 0.4767 0.2478 0.4057 0.029 Uiso 0.15 1 calc R U P A 2
C6A C 0.5163(16) 0.247(2) 0.578(2) 0.0209(11) Uani 0.15 1 d G . P A 2
C1A C 0.5101(17) 0.186(3) 0.686(2) 0.0229(11) Uani 0.15 1 d G . P A 2
H1A H 0.5394 0.2129 0.7535 0.027 Uiso 0.15 1 calc R U P A 2
C2A C 0.4601(18) 0.086(3) 0.693(2) 0.0238(7) Uani 0.15 1 d G . P A 2
H2A H 0.4560 0.0454 0.7649 0.029 Uiso 0.15 1 calc R U P A 2
C3A C 0.4164(18) 0.046(3) 0.592(3) 0.0238(7) Uani 0.15 1 d G . P A 2
H3A H 0.3829 -0.0208 0.5967 0.029 Uiso 0.15 1 calc R U P A 2
C4A C 0.4226(18) 0.107(3) 0.485(2) 0.0238(9) Uani 0.15 1 d G . P A 2
H4A H 0.3933 0.0804 0.4171 0.029 Uiso 0.15 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C15 2.021(4) . ?
Au1 C14 1.989(4) . ?
N4 C15 1.345(5) . ?
N4 C21 1.481(5) . ?
N4 C20 1.389(5) . ?
N3 C15 1.354(5) . ?
N3 C19 1.380(5) . ?
N3 C16 1.475(5) . ?
C14 C13 1.199(6) . ?
C10 C13 1.434(5) . ?
C10 C9 1.411(6) . ?
C10 C11 1.401(6) . ?
C10 C9A 1.424(18) . ?
C10 C11A 1.398(18) . ?
C9 H9 0.9300 . ?
C9 C8 1.383(7) . ?
C21 H21 0.9800 . ?
C21 C22 1.513(6) . ?
C21 C23 1.521(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.393(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.349(6) . ?
C19 H19 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.397(6) . ?
C12 H12 0.9300 . ?
C12 C7 1.386(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C18 1.499(6) . ?
C16 C17 1.515(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N1 N2 1.260(6) . ?
N1 C6 1.427(6) . ?
C7 N2 1.429(6) . ?
C6 C5 1.385(7) . ?
C6 C1 1.398(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.397(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.389(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.386(7) . ?
C1 H1 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.391(19) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.390(19) . ?
C12A H12A 0.9300 . ?
C12A C7A 1.38(2) . ?
C7A C8A 1.364(19) . ?
C7A N2A 1.44(4) . ?
C8A H8A 0.9300 . ?
N2A N1A 1.18(4) . ?
N1A C6A 1.54(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A C1A 1.3900 . ?
C1A H1A 0.9300 . ?
C1A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?

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
C14 Au1 C15 178.42(14) . . ?
C15 N4 C21 124.6(3) . . ?
C15 N4 C20 110.4(3) . . ?
C20 N4 C21 125.0(3) . . ?
C15 N3 C19 110.4(3) . . ?
C15 N3 C16 123.1(3) . . ?
C19 N3 C16 126.5(3) . . ?
N4 C15 Au1 128.1(3) . . ?
N4 C15 N3 105.6(3) . . ?
N3 C15 Au1 126.3(3) . . ?
C13 C14 Au1 171.4(3) . . ?
C9 C10 C13 121.1(4) . . ?
C11 C10 C13 120.6(4) . . ?
C11 C10 C9 118.3(4) . . ?
C9A C10 C13 109.4(13) . . ?
C11A C10 C13 132.2(13) . . ?
C11A C10 C9A 118.3(19) . . ?
C14 C13 C10 174.8(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 C10 121.1(5) . . ?
C8 C9 H9 119.5 . . ?
N4 C21 H21 107.6 . . ?
N4 C21 C22 111.7(3) . . ?
N4 C21 C23 109.7(3) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 112.4(4) . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.7(4) . . ?
C7 C8 H8 120.2 . . ?
N4 C20 H20 126.7 . . ?
C19 C20 N4 106.7(4) . . ?
C19 C20 H20 126.7 . . ?
N3 C19 H19 126.5 . . ?
C20 C19 N3 106.9(3) . . ?
C20 C19 H19 126.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.1(4) . . ?
C7 C12 H12 120.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C16 H16 107.5 . . ?
N3 C16 C18 110.5(4) . . ?
N3 C16 C17 110.0(4) . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 113.6(5) . . ?
C17 C16 H16 107.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 N1 C6 115.3(4) . . ?
C8 C7 N2 123.6(5) . . ?
C12 C7 C8 120.3(4) . . ?
C12 C7 N2 116.1(5) . . ?
N1 N2 C7 114.4(4) . . ?
C5 C6 N1 115.3(4) . . ?
C5 C6 C1 120.6(4) . . ?
C1 C6 N1 124.1(4) . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.8 . . ?
C3 C2 H2 119.6 . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.6 . . ?
C6 C1 H1 120.5 . . ?
C2 C1 C6 118.9(4) . . ?
C2 C1 H1 120.5 . . ?
C10 C9A H9A 120.1 . . ?
C8A C9A C10 120(2) . . ?
C8A C9A H9A 120.1 . . ?
C10 C11A H11A 119.9 . . ?
C12A C11A C10 120(2) . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A H12A 120.4 . . ?
C7A C12A C11A 119(2) . . ?
C7A C12A H12A 120.4 . . ?
C12A C7A N2A 125(2) . . ?
C8A C7A C12A 121(2) . . ?
C8A C7A N2A 114(2) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A C9A 120(2) . . ?
C7A C8A H8A 120.1 . . ?
N1A N2A C7A 111(2) . . ?
N2A N1A C6A 110(2) . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A N1A 122(2) . . ?
C1A C6A N1A 118(2) . . ?
C1A C6A C5A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?

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
N4 C20 C19 N3 -0.1(5) . . . . ?
C15 N4 C21 C22 121.3(4) . . . . ?
C15 N4 C21 C23 -113.4(4) . . . . ?
C15 N4 C20 C19 0.5(5) . . . . ?
C15 N3 C19 C20 -0.3(5) . . . . ?
C15 N3 C16 C18 -125.2(4) . . . . ?
C15 N3 C16 C17 108.6(5) . . . . ?
C10 C9 C8 C7 1.8(13) . . . . ?
C10 C11 C12 C7 3.3(12) . . . . ?
C10 C9A C8A C7A -6(9) . . . . ?
C10 C11A C12A C7A -13(8) . . . . ?
C13 C10 C9 C8 -179.7(7) . . . . ?
C13 C10 C11 C12 177.1(6) . . . . ?
C13 C10 C9A C8A -174(5) . . . . ?
C13 C10 C11A C12A -176(3) . . . . ?
C9 C10 C11 C12 -1.6(12) . . . . ?
C9 C8 C7 C12 -0.1(10) . . . . ?
C9 C8 C7 N2 -180.0(7) . . . . ?
C21 N4 C15 Au1 -4.0(6) . . . . ?
C21 N4 C15 N3 176.7(3) . . . . ?
C21 N4 C20 C19 -176.9(4) . . . . ?
C8 C7 N2 N1 3.5(7) . . . . ?
C20 N4 C15 Au1 178.6(3) . . . . ?
C20 N4 C15 N3 -0.6(4) . . . . ?
C20 N4 C21 C22 -61.8(5) . . . . ?
C20 N4 C21 C23 63.6(5) . . . . ?
C19 N3 C15 Au1 -178.7(3) . . . . ?
C19 N3 C15 N4 0.5(4) . . . . ?
C19 N3 C16 C18 57.7(6) . . . . ?
C19 N3 C16 C17 -68.6(6) . . . . ?
C11 C10 C9 C8 -1.0(13) . . . . ?
C11 C12 C7 C8 -2.5(9) . . . . ?
C11 C12 C7 N2 177.4(6) . . . . ?
C12 C7 N2 N1 -176.3(4) . . . . ?
C16 N3 C15 Au1 3.7(6) . . . . ?
C16 N3 C15 N4 -177.0(4) . . . . ?
C16 N3 C19 C20 177.2(4) . . . . ?
N1 C6 C5 C4 -178.3(5) . . . . ?
N1 C6 C1 C2 179.3(5) . . . . ?
N2 N1 C6 C5 171.3(4) . . . . ?
N2 N1 C6 C1 -7.9(7) . . . . ?
C6 N1 N2 C7 179.6(4) . . . . ?
C6 C5 C4 C3 -1.2(7) . . . . ?
C5 C6 C1 C2 0.2(7) . . . . ?
C5 C4 C3 C2 0.4(7) . . . . ?
C4 C3 C2 C1 0.7(7) . . . . ?
C3 C2 C1 C6 -1.0(7) . . . . ?
C1 C6 C5 C4 0.9(7) . . . . ?
C9A C10 C11A C12A 6(8) . . . . ?
C11A C10 C9A C8A 4(9) . . . . ?
C11A C12A C7A C8A 11(7) . . . . ?
C11A C12A C7A N2A -178(4) . . . . ?
C12A C7A C8A C9A -1(7) . . . . ?
C12A C7A N2A N1A -2(4) . . . . ?
C7A N2A N1A C6A 172(2) . . . . ?
C8A C7A N2A N1A 170(3) . . . . ?
N2A C7A C8A C9A -173(5) . . . . ?
N2A N1A C6A C5A 11(3) . . . . ?
N2A N1A C6A C1A -175(2) . . . . ?
N1A C6A C1A C2A -174(3) . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C4A C5A C6A N1A 173(3) . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5N
_database_code_depnum_ccdc_archive 'CCDC 2162089'
loop_
_audit_author_name
_audit_author_address
'Aleksandra Paderina'
;St Petersburg University
Russia
;
_audit_update_record             
;
2022-03-25 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_audit_creation_date             2021-06-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H27 Au N4'
_chemical_formula_sum            'C27 H27 Au N4'
_chemical_formula_weight         604.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H27 Au N4 '
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.98990(10)
_cell_length_b                   13.60260(10)
_cell_length_c                   18.30690(10)
_cell_angle_alpha                90.6340(10)
_cell_angle_beta                 96.8150(10)
_cell_angle_gamma                103.8920(10)
_cell_volume                     2395.85(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65683
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.7820
_cell_measurement_theta_min      2.4370
_shelx_estimated_absorpt_T_max   0.205
_shelx_estimated_absorpt_T_min   0.143
_exptl_absorpt_coefficient_mu    11.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.198
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103493
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.528
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 115.00   0.50    0.20    --   47.20  75.00 -39.00  176
  2  ω     75.00 120.00   0.50    0.20    --   47.20 125.00  60.00   90
  3  ω    103.00 131.00   0.50    0.80    --  107.75  75.00 -39.00   56
  4  ω    122.00 178.00   0.50    0.80    --  107.75  45.00 -90.00  112
  5  ω    135.00 177.00   0.50    0.80    --  107.75  15.00-150.00   84
  6  ω     94.00 177.00   0.50    0.80    --  107.75  15.00-180.00  166
  7  ω     96.00 132.00   0.50    0.80    --  107.75  15.00-150.00   72
  8  ω     97.00 178.00   0.50    0.80    --  107.75  45.00-120.00  162
  9  ω     95.00 134.00   0.50    0.80    --  107.75  45.00   0.00   78
 10  ω    142.00 168.00   0.50    0.80    --  107.75  77.00  60.00   52
 11  ω     88.00 114.00   0.50    0.80    --  107.75  77.00  60.00   52
 12  ω     97.00 178.00   0.50    0.80    --  107.75  45.00  90.00  162
 13  ω     72.00 101.00   0.50    0.80    --  107.75 -94.00  90.00   58
 14  ω     80.00 125.00   0.50    0.80    --  107.75-143.00  91.41   90
 15  ω     74.00 110.00   0.50    0.80    --  107.75-125.00   0.00   72
 16  ω     81.00 107.00   0.50    0.80    --  107.75-125.00 -60.00   52
 17  ω     79.00 105.00   0.50    0.80    --  107.75-134.00 -76.74   52
 18  ω     66.00  91.00   0.50    0.80    --  107.75 -94.00   0.00   50
 19  ω     35.00  70.00   0.50    0.80    --  107.75 -61.00 -30.00   70
 20  ω     35.00  71.00   0.50    0.80    --  107.75 -61.00   0.00   72
 21  ω     39.00  64.00   0.50    0.80    --  107.75 -61.00  60.00   50
 22  ω     35.00  67.00   0.50    0.80    --  107.75-125.00   0.00   64
 23  ω     36.00  78.00   0.50    0.80    --  107.75 -94.00 -60.00   84
 24  ω     46.00  71.00   0.50    0.80    --  107.75 -61.00-120.00   50
 25  ω     52.00  99.00   0.50    0.80    --  107.75 -75.00-166.00   94
 26  ω     35.00  68.00   0.50    0.80    --  107.75 -61.00-180.00   66
 27  ω     36.00 102.00   0.50    0.80    --  107.75 -94.00-180.00  132
 28  ω     36.00  66.00   0.50    0.80    --  107.75-125.00 -60.00   60
 29  ω     35.00 105.00   0.50    0.80    --  107.75 -77.00 -60.00  140
 30  ω     43.00  68.00   0.50    0.80    --  107.75-143.00  91.41   50
 31  ω     53.00 108.00   0.50    0.80    --  107.75-125.00  90.00  110
 32  ω     52.00  80.00   0.50    0.80    --  107.75-125.00 150.00   56
 33  ω     50.00 105.00   0.50    0.80    --  107.75 -94.00 150.00  110
 34  ω    -24.00  41.00   0.50    0.20    --   47.20 -37.00  60.00  130
 35  ω    -18.00   8.00   0.50    0.20    --   47.20 -19.00  60.00   52
 36  ω    -26.00  17.00   0.50    0.20    --  -47.20  19.00 -90.00   86
 37  ω    -18.00  24.00   0.50    0.20    --  -47.20  19.00 -60.00   84
 38  ω    -58.00 -33.00   0.50    0.80    -- -106.00 109.00-177.17   50
 39  ω    -66.00 -33.00   0.50    0.80    -- -106.00  61.00 -90.00   66
 40  ω    -78.00 -52.00   0.50    0.80    -- -106.00  75.00 -39.00   52
 41  ω    -69.00 -44.00   0.50    0.80    -- -106.00 125.00   0.00   50
 42  ω    -67.00 -41.00   0.50    0.80    -- -106.00 125.00 -30.00   52
 43  ω    -87.00 -33.00   0.50    0.80    -- -106.00 142.00 -94.02  108
 44  ω    -69.00 -11.00   0.50    0.20    --  -47.20  75.00 -39.00  116
 45  ω    -71.00 -33.00   0.50    0.80    -- -106.00  61.00-180.00   76
 46  ω    -96.00 -71.00   0.50    0.80    -- -106.00  77.00-180.00   50
 47  ω   -108.00 -74.00   0.50    0.80    -- -106.00 112.00-106.99   68
 48  ω   -106.00 -75.00   0.50    0.80    -- -106.00 125.00 -30.00   62
 49  ω   -119.00 -75.00   0.50    0.80    -- -106.00 135.00  38.05   88
 50  ω   -108.00 -66.00   0.50    0.80    -- -106.00 109.00 -25.98   84
 51  ω   -120.00 -95.00   0.50    0.80    -- -106.00 136.00 -93.95   50
 52  ω   -108.00 -83.00   0.50    0.80    -- -106.00 109.00-177.17   50
 53  ω   -174.00 -97.00   0.50    0.80    -- -106.00 -30.00  60.00  154
 54  ω    -68.00 -33.00   0.50    0.80    -- -106.00  61.00 150.00   70
 55  ω    -87.00 -61.00   0.50    0.80    -- -106.00 145.00 162.46   52
 56  ω   -109.00 -81.00   0.50    0.80    -- -106.00 115.00  94.51   56
 57  ω   -108.00 -71.00   0.50    0.80    -- -106.00 110.00 136.98   74
 58  ω   -126.00-101.00   0.50    0.80    -- -106.00 145.00 162.46   50
 59  ω    -96.00 -26.00   0.50    0.20    --  -47.20 -75.00-166.00  140
 60  ω     78.00 115.00   0.50    0.20    --   47.20 125.00-180.00   74
 61  ω    -21.00   4.00   0.50    0.20    --   47.20 -75.00-166.00   50
 62  ω     16.00  51.00   0.50    0.20    --   47.20 -75.00-166.00   70
 63  ω   -157.00 -84.00   0.50    0.80    -- -106.00 -75.00-166.00  146
 64  ω    152.00 178.00   0.50    0.80    --  107.75  75.00 -39.00   52
 65  ω    -18.00  10.00   0.50    0.20    --   14.00  97.00  35.74   56
 66  ω    -16.00   9.00   0.50    0.20    --   18.00 100.00-129.33   50
 67  ω      0.00  25.00   0.50    0.20    --   30.00  92.00 120.10   50
 68  ω     14.00  39.00   0.50    0.20    --   42.00  89.00  38.15   50
 69  ω     13.00  38.00   0.50    0.20    --   42.00  91.00-132.79   50
 70  ω     13.00  38.00   0.50    0.20    --   42.00  91.00 -45.83   50
 71  ω     17.00  42.00   0.50    0.20    --   46.00  90.00 -33.35   50
 72  ω     38.00  78.00   0.50    0.20    --   47.20  19.00  30.00   80
 73  ω     83.00 121.00   0.50    0.20    --   47.20  19.00  30.00   76
 74  ω     95.00 122.00   0.50    0.20    --   47.20  19.00-180.00   54
 75  ω     42.00  72.00   0.50    0.20    --   47.20  19.00-180.00   60
 76  ω     27.00  53.00   0.50    0.20    --   50.00  80.00 132.47   52
 77  ω     56.00  82.00   0.50    0.20    --   50.00  80.00 179.56   52
 78  ω     28.00  55.00   0.50    0.20    --   50.00  80.00 179.56   54
 79  ω     70.00  96.00   0.50    0.20    --   54.00  76.00 -71.16   52
 80  ω     33.00  59.00   0.50    0.20    --   54.00  76.00 -71.16   52
 81  ω     30.00  81.00   0.50    0.20    --   54.00  79.00  69.84  102
 82  ω     35.00  61.00   0.50    0.20    --   58.00  77.00-109.94   52
 83  ω     35.00  71.00   0.50    0.20    --   58.00  78.00 129.73   72
 84  ω     36.00  62.00   0.50    0.20    --   58.00  77.00   8.65   52
 85  ω     38.00  64.00   0.50    0.20    --   62.00  79.00  84.27   52
 86  ω     41.00  77.00   0.50    0.20    --   62.00  76.00-144.18   72
 87  ω     39.00  65.00   0.50    0.20    --   62.00  77.00-167.75   52
 88  ω     41.00  67.00   0.50    0.20    --   62.00  74.00 -30.97   52
 89  ω     38.00  74.00   0.50    0.20    --   62.00  80.00 -65.97   72
 90  ω     42.00  71.00   0.50    0.20    --   66.00  79.00 124.86   58
 91  ω    112.00 138.00   0.50    0.20    --   66.00  79.00 124.86   52
 92  ω     43.00  69.00   0.50    0.20    --   66.00  77.00  12.29   52
 93  ω    112.00 138.00   0.50    0.20    --   66.00  76.00 166.79   52
 94  ω     42.00  68.00   0.50    0.20    --   66.00  79.00  65.67   52
 95  ω     45.00  71.00   0.50    0.20    --   66.00  76.00 166.79   52
 96  ω     42.00  67.00   0.50    0.20    --   66.00  79.00 -34.19   50
 97  ω     46.00  71.00   0.50    0.20    --   70.00  79.00 161.46   50
 98  ω     47.00  72.00   0.50    0.20    --   70.00  77.00  27.70   50
 99  ω     47.00  72.00   0.50    0.20    --   70.00  78.00-110.62   50
100  ω     48.00  73.00   0.50    0.20    --   70.00  76.00-130.15   50
101  ω     47.00  73.00   0.50    0.20    --   70.00  77.00  95.63   52
102  ω    -79.00 -53.00   0.50    0.20    --  -74.00 -72.00 -90.48   52
103  ω    118.00 143.00   0.50    0.20    --   74.00  76.00 -22.20   50
104  ω     52.00  78.00   0.50    0.20    --   74.00  76.00 -22.20   52
105  ω    -85.00 -59.00   0.50    0.80    --  -78.00 -73.00-176.11   52
106  ω    -92.00 -65.00   0.50    0.80    --  -78.00 -60.00  17.15   54
107  ω    -83.00 -57.00   0.50    0.80    --  -78.00 -74.00-164.48   52
108  ω    -87.00 -61.00   0.50    0.80    --  -82.00 -75.00 108.97   52
109  ω    -86.00 -61.00   0.50    0.80    --  -82.00 -73.00 -55.28   50
110  ω    -88.00 -62.00   0.50    0.80    --  -82.00 -71.00 165.30   52
111  ω    -87.00 -62.00   0.50    0.80    --  -82.00 -71.00 -22.63   50
112  ω    -87.00 -61.00   0.50    0.80    --  -82.00 -72.00  64.57   52
113  ω    -86.00 -60.00   0.50    0.80    --  -82.00 -75.00-100.79   52
114  ω    -89.00 -64.00   0.50    0.80    --  -86.00 -74.00  12.20   50
115  ω    -95.00 -69.00   0.50    0.80    --  -86.00 -66.00 149.79   52
116  ω    -90.00 -65.00   0.50    0.80    --  -86.00 -72.00  31.40   50
117  ω    -92.00 -66.00   0.50    0.80    --  -86.00 -72.00 -85.05   52
118  ω    -98.00 -65.00   0.50    0.80    --  -86.00 -72.00  21.96   66
119  ω   -150.00-124.00   0.50    0.80    --  -86.00 -72.00  21.96   52
120  ω    -95.00 -69.00   0.50    0.80    --  -90.00 -73.00-107.97   52
121  ω    -96.00 -70.00   0.50    0.80    --  -90.00 -73.00-145.09   52
122  ω    -96.00 -71.00   0.50    0.80    --  -90.00 -67.00-175.16   50
123  ω    -93.00 -68.00   0.50    0.80    --  -90.00 -75.00 154.46   50
124  ω    -94.00 -68.00   0.50    0.80    --  -90.00 -76.00 -50.77   52
125  ω    -96.00 -70.00   0.50    0.80    --  -90.00 -74.00  60.79   52
126  ω    -94.00 -68.00   0.50    0.80    --  -90.00 -74.00 -69.76   52
127  ω   -102.00 -68.00   0.50    0.80    --  -90.00 -74.00   3.55   68
128  ω   -100.00 -75.00   0.50    0.80    --  -94.00 -68.00 175.72   50
129  ω    -97.00 -72.00   0.50    0.80    --  -94.00 -74.00-121.48   50
130  ω   -145.00-108.00   0.50    0.80    --  -94.00 -74.00-121.48   74
131  ω    -99.00 -74.00   0.50    0.80    --  -94.00 -69.00  99.34   50
132  ω    -97.00 -71.00   0.50    0.80    --  -94.00 -76.00 142.06   52
133  ω   -103.00 -77.00   0.50    0.80    --  -98.00 -75.00-111.47   52
134  ω   -114.00 -79.00   0.50    0.80    --  -98.00 -68.00 124.40   70
135  ω   -103.00 -78.00   0.50    0.80    --  -98.00 -69.00 -16.27   50
136  ω   -105.00 -76.00   0.50    0.80    --  -98.00 -78.00   9.43   58
137  ω    -99.00 -74.00   0.50    0.80    --  -98.00 -79.00  87.30   50
138  ω   -144.00-118.00   0.50    0.80    --  -98.00 -79.00  87.30   52
139  ω   -103.00 -77.00   0.50    0.80    --  -98.00 -76.00 -81.17   52
140  ω   -107.00 -81.00   0.50    0.80    -- -106.00 -81.00 117.42   52
141  ω   -132.00 -81.00   0.50    0.80    -- -106.00 -83.00 -26.74  102
142  ω   -161.00-135.00   0.50    0.80    -- -106.00 -81.00 117.42   52
143  ω   -113.00 -83.00   0.50    0.80    -- -106.00 -77.00  70.78   60
144  ω   -118.00 -83.00   0.50    0.80    -- -106.00 -78.00  44.41   70
145  ω   -164.00-122.00   0.50    0.80    -- -106.00 -78.00  44.41   84
146  ω   -170.00-137.00   0.50    0.80    -- -106.00 -83.00 -26.74   66
147  ω   -109.00 -83.00   0.50    0.80    -- -106.00 -81.00 -76.75   52
148  ω   -112.00 -85.00   0.50    0.80    -- -106.00 -77.00  90.00   54
149  ω   -110.00 -83.00   0.50    0.80    -- -106.00 -79.00-168.79   54
150  ω   -133.00 -86.00   0.50    0.80    -- -106.00 -70.00 145.48   94
151  ω   -161.00-135.00   0.50    0.80    -- -106.00 -79.00-168.79   52
152  ω   -130.00 -82.00   0.50    0.80    -- -106.00 -80.00-142.83   96
153  ω   -176.00 -85.00   0.50    0.80    -- -106.00 -77.00  60.00  182
154  ω   -156.00 -83.00   0.50    0.80    -- -106.00 -80.00  28.60  146
155  ω   -120.00 -82.00   0.50    0.80    -- -106.00 -80.00 134.56   76
156  ω   -177.00-144.00   0.50    0.80    -- -106.00 -80.00-142.83   66
157  ω   -161.00-135.00   0.50    0.80    -- -106.00 -81.00 -76.75   52
158  ω   -162.00-129.00   0.50    0.80    -- -106.00 -80.00 134.56   66
159  ω   -115.00 -82.00   0.50    0.80    -- -106.00 -79.00 -61.54   66
160  ω   -174.00-129.00   0.50    0.80    -- -106.00 -79.00 -61.54   90
161  ω   -109.00 -83.00   0.50    0.80    -- -106.00 -81.00  -3.56   52
162  ω   -118.00 -81.00   0.50    0.80    -- -106.00 -82.00-115.06   74
163  ω   -163.00-119.00   0.50    0.80    -- -106.00 -81.00  -3.56   88
164  ω   -110.00 -85.00   0.50    0.80    -- -106.00 -73.00 171.41   50
165  ω   -176.00 -80.00   0.50    0.80    -- -106.00 -83.00 112.04  192
166  ω   -125.00 -81.00   0.50    0.80    -- -106.00 -81.00 -87.64   88
167  ω   -156.00-129.00   0.50    0.80    -- -106.00 -81.00 -87.64   54
168  ω   -106.00 -81.00   0.50    0.80    -- -106.00 -82.00  88.44   50
169  ω   -169.00-143.00   0.50    0.80    -- -106.00 -82.00  88.44   52
170  ω   -127.00 -80.00   0.50    0.80    -- -106.00 -83.00 -22.02   94
171  ω   -125.00 -81.00   0.50    0.80    -- -106.00 -82.00 -38.51   88
172  ω   -172.00-135.00   0.50    0.80    -- -106.00 -82.00 -38.51   74
173  ω   -113.00 -88.00   0.50    0.80    -- -106.00 -66.00-150.32   50
174  ω   -110.00 -85.00   0.50    0.80    -- -106.00 -73.00  -2.03   50
175  ω   -158.00-119.00   0.50    0.80    -- -106.00 -73.00  -2.03   78
176  ω   -177.00-152.00   0.50    0.80    -- -106.00 -66.00-150.32   50
177  ω   -111.00 -85.00   0.50    0.80    -- -106.00 -72.00 156.37   52
178  ω   -157.00-131.00   0.50    0.80    -- -106.00 -72.00 156.37   52
179  ω    145.00 170.00   0.50    0.80    --  107.75  77.00-150.00   50
180  ω     86.00 145.00   0.50    0.80    --  107.75  77.00  30.00  118
181  ω     85.00 118.00   0.50    0.80    --  107.75  77.00-150.00   66
182  ω     85.00 113.00   0.50    0.80    --  107.75  77.00   0.00   56
183  ω     67.00  93.00   0.50    0.80    --  107.75 -77.00  30.00   52
184  ω     44.00  69.00   0.50    0.80    --  107.75 -61.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1320637000
_diffrn_orient_matrix_UB_12      0.0776606000
_diffrn_orient_matrix_UB_13      -0.0160991000
_diffrn_orient_matrix_UB_21      0.0072154000
_diffrn_orient_matrix_UB_22      -0.0650342000
_diffrn_orient_matrix_UB_23      -0.0681818000
_diffrn_orient_matrix_UB_31      -0.0902425000
_diffrn_orient_matrix_UB_32      0.0580815000
_diffrn_orient_matrix_UB_33      -0.0478212000
_diffrn_oxdiff_digest_frames     
;
01cad359a09e74fa94d9266dfe5631e960000425cd0
;
_diffrn_oxdiff_digest_hkl        
;
01d298686faaaadd981742405996b732ca139c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9504
_reflns_number_total             10013
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.978
_refine_diff_density_min         -3.640
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+9.7887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25A) = Uanis(C1C)
3. Others
 Fixed Sof: C24A(0.5) H24A(0.5) H24B(0.5) H24C(0.5) C22A(0.5) H22A(0.5)
 C23A(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C1B(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
 C1C(0.5) H1C(0.5) C1D(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
4.a Ternary CH refined with riding coordinates:
 C25A(H25A), C25(H25), C22(H22), C22A(H22A), C1C(H1C)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C20(H20), C17A(H17A), C8(H8), C17(H17), C12(H12), C9(H9), C5(H5),
 C4(H4), C19(H19), C3A(H3A), C18A(H18A), C18(H18), C11A(H11A), C2A(H2A),
 C1A(H1A), C1(H1), C9A(H9A), C3(H3), C2(H2), C12A(H12A), C5A(H5A), C20A(H20A),
 C4A(H4A), C8A(H8A), C19A(H19A)
4.c Idealised Me refined as rotating group:
 C26A(H26A,H26B,H26C), C27(H27D,H27E,H27F), C27A(H27A,H27B,H27C), C26(H26D,
 H26E,H26F), C24(H24G,H24H,H24I), C23(H23G,H23H,H23I), C24A(H24A,H24B,H24C),
 C23A(H23A,H23B,H23C), C1B(H23D,H23E,H23F), C1D(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.77284(2) -0.03947(2) 0.21879(2) 0.02833(5) Uani 1 1 d . . . . .
Au1A Au 0.76636(2) 0.61100(2) 0.70374(2) 0.03880(6) Uani 1 1 d . . . . .
N3 N 0.8077(3) -0.1201(2) 0.37226(16) 0.0231(6) Uani 1 1 d . . . . .
N4 N 0.8009(3) 0.0383(2) 0.37670(18) 0.0283(7) Uani 1 1 d . . . . .
N4A N 0.7743(3) 0.7114(2) 0.85384(19) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.7424(3) 0.1411(3) -0.23913(17) 0.0279(7) Uani 1 1 d . . . . .
C15 C 0.7964(4) -0.0410(3) 0.3308(2) 0.0266(8) Uani 1 1 d . . . . .
N1 N 0.6351(3) 0.1108(3) -0.28410(17) 0.0275(7) Uani 1 1 d . . . . .
C10 C 0.7449(4) 0.0171(3) -0.0294(2) 0.0257(7) Uani 1 1 d . . . . .
C14 C 0.7540(4) -0.0295(3) 0.1098(2) 0.0316(8) Uani 1 1 d . . . . .
N3A N 0.7692(4) 0.5511(3) 0.8630(2) 0.0400(9) Uani 1 1 d . . . . .
C11 C 0.8683(4) 0.0657(3) -0.0568(2) 0.0285(8) Uani 1 1 d . . . . .
H11 H 0.9533 0.0721 -0.0279 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6340(4) 0.1668(3) -0.3496(2) 0.0269(8) Uani 1 1 d . . . . .
C20 C 0.8135(4) 0.0585(3) 0.5166(2) 0.0334(9) Uani 1 1 d . . . . .
H20 H 0.8097 0.1261 0.5192 0.040 Uiso 1 1 calc R . . . .
C16 C 0.8169(4) -0.0926(3) 0.4463(2) 0.0237(7) Uani 1 1 d . . . . .
C17A C 0.7799(4) 0.7529(3) 0.9896(2) 0.0342(9) Uani 1 1 d . . . . .
H17A H 0.7825 0.8214 0.9857 0.041 Uiso 1 1 calc R . . . .
C15A C 0.7699(4) 0.6260(3) 0.8140(3) 0.0364(9) Uani 1 1 d . . . . .
C21 C 0.8118(4) 0.0090(3) 0.4493(2) 0.0266(8) Uani 1 1 d . . . . .
C8 C 0.6143(4) 0.0404(3) -0.1456(2) 0.0252(7) Uani 1 1 d . . . . .
H8 H 0.5301 0.0313 -0.1757 0.030 Uiso 1 1 calc R . . . .
C17 C 0.8244(4) -0.1484(3) 0.5093(2) 0.0273(8) Uani 1 1 d . . . . .
H17 H 0.8280 -0.2160 0.5069 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8644(4) 0.1040(3) -0.1267(2) 0.0284(8) Uani 1 1 d . . . . .
H12 H 0.9463 0.1374 -0.1441 0.034 Uiso 1 1 calc R . . . .
C16A C 0.7773(4) 0.6917(3) 0.9282(2) 0.0314(8) Uani 1 1 d . . . . .
C25A C 0.7796(4) 0.8134(3) 0.8240(2) 0.0327(8) Uani 1 1 d . . . . .
H25A H 0.7739 0.8581 0.8653 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7377(4) 0.0924(3) -0.1707(2) 0.0262(7) Uani 1 1 d . . . . .
N1A N 0.6841(4) 0.3852(3) 0.2086(3) 0.0486(10) Uani 1 1 d . . . . .
C25 C 0.8030(4) -0.2238(3) 0.3450(2) 0.0284(8) Uani 1 1 d . . . . .
H25 H 0.8165 -0.2637 0.3882 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6183(4) 0.0025(3) -0.0754(2) 0.0268(8) Uani 1 1 d . . . . .
H9 H 0.5365 -0.0328 -0.0589 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5369(4) 0.1210(4) -0.4079(2) 0.0332(9) Uani 1 1 d . . . . .
H5 H 0.4804 0.0568 -0.4034 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5238(4) 0.1709(4) -0.4731(2) 0.0395(10) Uani 1 1 d . . . . .
H4 H 0.4605 0.1394 -0.5127 0.047 Uiso 1 1 calc R . . . .
C10A C 0.7619(5) 0.5393(3) 0.4568(3) 0.0386(10) Uani 1 1 d . . . . .
C13 C 0.7486(4) -0.0120(3) 0.0460(2) 0.0288(8) Uani 1 1 d . . . . .
C19 C 0.8209(4) 0.0034(4) 0.5790(2) 0.0380(10) Uani 1 1 d . . . . .
H19 H 0.8223 0.0347 0.6246 0.046 Uiso 1 1 calc R . . . .
C26A C 0.6561(5) 0.8126(3) 0.7672(2) 0.0372(9) Uani 1 1 d . . . . .
H26A H 0.6601 0.7717 0.7248 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.6582 0.8806 0.7530 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.5717 0.7849 0.7879 0.056 Uiso 1 1 calc GR . . . .
C3A C 0.7164(5) 0.2520(3) 0.0035(3) 0.0378(9) Uani 1 1 d . . . . .
H3A H 0.7192 0.2231 -0.0424 0.045 Uiso 1 1 calc R . . . .
C21A C 0.7731(4) 0.5890(3) 0.9339(3) 0.0381(10) Uani 1 1 d . . . . .
C18A C 0.7787(5) 0.7080(4) 1.0570(3) 0.0417(10) Uani 1 1 d . . . . .
H18A H 0.7805 0.7473 1.0992 0.050 Uiso 1 1 calc R . . . .
N2A N 0.7939(4) 0.4219(3) 0.2457(2) 0.0467(10) Uani 1 1 d . . . . .
C27 C 0.6611(5) -0.2733(3) 0.3041(3) 0.0407(10) Uani 1 1 d . . . . .
H27D H 0.5911 -0.2736 0.3358 0.061 Uiso 1 1 calc GR . . . .
H27E H 0.6587 -0.3417 0.2893 0.061 Uiso 1 1 calc GR . . . .
H27F H 0.6438 -0.2359 0.2613 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.8263(4) -0.0980(4) 0.5756(2) 0.0349(9) Uani 1 1 d . . . . .
H18 H 0.8313 -0.1325 0.6190 0.042 Uiso 1 1 calc R . . . .
C11A C 0.8890(6) 0.5453(4) 0.4298(3) 0.0435(11) Uani 1 1 d . . . . .
H11A H 0.9714 0.5758 0.4592 0.052 Uiso 1 1 calc R . . . .
C2A C 0.8365(5) 0.2791(3) 0.0536(3) 0.0433(11) Uani 1 1 d . . . . .
H2A H 0.9195 0.2676 0.0416 0.052 Uiso 1 1 calc R . . . .
C1A C 0.8319(5) 0.3233(3) 0.1218(3) 0.0459(12) Uani 1 1 d . . . . .
H1A H 0.9117 0.3415 0.1556 0.055 Uiso 1 1 calc R . . . .
C1 C 0.7179(4) 0.2636(3) -0.3556(2) 0.0320(8) Uani 1 1 d . . . . .
H1 H 0.7836 0.2942 -0.3166 0.038 Uiso 1 1 calc R . . . .
C6A C 0.7077(5) 0.3402(3) 0.1391(3) 0.0409(10) Uani 1 1 d . . . . .
C13A C 0.7603(5) 0.5722(3) 0.5315(3) 0.0396(10) Uani 1 1 d . . . . .
C27A C 0.9178(5) 0.8556(4) 0.7967(3) 0.0436(11) Uani 1 1 d . . . . .
H27A H 0.9914 0.8583 0.8361 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.9215 0.9226 0.7797 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.9285 0.8127 0.7569 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.9205(5) -0.2252(4) 0.2997(3) 0.0405(10) Uani 1 1 d . . . . .
H26D H 0.9112 -0.1862 0.2568 0.061 Uiso 1 1 calc GR . . . .
H26E H 0.9167 -0.2938 0.2848 0.061 Uiso 1 1 calc GR . . . .
H26F H 1.0080 -0.1964 0.3288 0.061 Uiso 1 1 calc GR . . . .
C14A C 0.7624(5) 0.5917(3) 0.5958(3) 0.0429(11) Uani 1 1 d . . . . .
C9A C 0.6385(5) 0.4964(4) 0.4108(3) 0.0446(11) Uani 1 1 d . . . . .
H9A H 0.5530 0.4938 0.4271 0.054 Uiso 1 1 calc R . . . .
C3 C 0.6050(5) 0.2676(4) -0.4789(3) 0.0428(11) Uani 1 1 d . . . . .
H3 H 0.5944 0.3018 -0.5221 0.051 Uiso 1 1 calc R . . . .
C2 C 0.7023(5) 0.3137(4) -0.4205(3) 0.0414(10) Uani 1 1 d . . . . .
H2 H 0.7573 0.3785 -0.4250 0.050 Uiso 1 1 calc R . . . .
C12A C 0.8945(6) 0.5070(4) 0.3607(3) 0.0454(11) Uani 1 1 d . . . . .
H12A H 0.9798 0.5107 0.3440 0.054 Uiso 1 1 calc R . . . .
C5A C 0.5893(5) 0.3124(4) 0.0892(3) 0.0470(11) Uani 1 1 d . . . . .
H5A H 0.5060 0.3235 0.1011 0.056 Uiso 1 1 calc R . . . .
C24 C 0.6369(4) 0.1434(3) 0.3383(3) 0.0372(9) Uani 1 1 d . . . . .
H24G H 0.5822 0.0880 0.3065 0.056 Uiso 1 1 calc GR . . . .
H24H H 0.6299 0.2064 0.3169 0.056 Uiso 1 1 calc GR . . . .
H24I H 0.6032 0.1395 0.3854 0.056 Uiso 1 1 calc GR . . . .
C20A C 0.7723(5) 0.5437(4) 1.0022(3) 0.0480(12) Uani 1 1 d . . . . .
H20A H 0.7704 0.4753 1.0063 0.058 Uiso 1 1 calc R . . . .
C4A C 0.5934(5) 0.2680(4) 0.0217(3) 0.0451(11) Uani 1 1 d . . . . .
H4A H 0.5129 0.2488 -0.0115 0.054 Uiso 1 1 calc R . . . .
C23 C 0.8897(6) 0.2251(4) 0.3794(4) 0.0633(17) Uani 1 1 d . . . . .
H23G H 0.8701 0.2412 0.4275 0.095 Uiso 1 1 calc GR . . . .
H23H H 0.8886 0.2816 0.3486 0.095 Uiso 1 1 calc GR . . . .
H23I H 0.9797 0.2107 0.3830 0.095 Uiso 1 1 calc GR . . . .
C8A C 0.6438(6) 0.4577(4) 0.3410(3) 0.0475(12) Uani 1 1 d . . . . .
H8A H 0.5622 0.4282 0.3106 0.057 Uiso 1 1 calc R . . . .
C19A C 0.7746(5) 0.6053(4) 1.0631(3) 0.0499(13) Uani 1 1 d . . . . .
H19A H 0.7733 0.5776 1.1093 0.060 Uiso 1 1 calc R . . . .
C7A C 0.7735(6) 0.4634(3) 0.3165(3) 0.0453(11) Uani 1 1 d . . . . .
C22 C 0.7857(5) 0.1375(3) 0.3477(3) 0.0470(12) Uani 1 1 d . . . . .
H22 H 0.8063 0.1336 0.2969 0.056 Uiso 1 1 calc R . . . .
C24A C 0.628(2) 0.3889(15) 0.8136(8) 0.040(3) Uani 0.5 1 d . . P A 2
H24A H 0.5532 0.3995 0.8390 0.060 Uiso 0.5 1 calc GR . P A 2
H24B H 0.6211 0.3175 0.8083 0.060 Uiso 0.5 1 calc GR . P A 2
H24C H 0.6212 0.4170 0.7658 0.060 Uiso 0.5 1 calc GR . P A 2
C22A C 0.7528(11) 0.4461(7) 0.8270(6) 0.036(2) Uani 0.5 1 d . . P B 1
H22A H 0.7509 0.4532 0.7737 0.043 Uiso 0.5 1 calc R . P B 1
C23A C 0.8918(15) 0.4280(10) 0.8229(7) 0.041(3) Uani 0.5 1 d . . P A 2
H23A H 0.8868 0.4530 0.7740 0.062 Uiso 0.5 1 calc GR . P A 2
H23B H 0.8912 0.3574 0.8204 0.062 Uiso 0.5 1 calc GR . P A 2
H23C H 0.9760 0.4650 0.8515 0.062 Uiso 0.5 1 calc GR . P A 2
C1B C 0.8802(15) 0.4107(10) 0.8552(7) 0.042(3) Uani 0.5 1 d . . P B 1
H23D H 0.9608 0.4553 0.8396 0.062 Uiso 0.5 1 calc GR . P B 1
H23E H 0.8714 0.3432 0.8360 0.062 Uiso 0.5 1 calc GR . P B 1
H23F H 0.8897 0.4111 0.9080 0.062 Uiso 0.5 1 calc GR . P B 1
C1C C 0.7689(11) 0.4416(8) 0.8584(6) 0.0327(8) Uani 0.5 1 d . . P A 2
H1C H 0.7735 0.4154 0.9080 0.039 Uiso 0.5 1 calc R . P A 2
C1D C 0.617(2) 0.3802(16) 0.8414(7) 0.040(4) Uani 0.5 1 d . . P B 1
H24D H 0.6132 0.3779 0.8936 0.061 Uiso 0.5 1 calc GR . P B 1
H24E H 0.6072 0.3130 0.8214 0.061 Uiso 0.5 1 calc GR . P B 1
H24F H 0.5426 0.4074 0.8186 0.061 Uiso 0.5 1 calc GR . P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C15 2.036(4) . ?
Au1 C14 1.991(4) . ?
Au1A C15A 2.022(5) . ?
Au1A C14A 1.985(5) . ?
N3 C15 1.343(5) . ?
N3 C16 1.388(5) . ?
N3 C25 1.479(5) . ?
N4 C15 1.350(5) . ?
N4 C21 1.392(5) . ?
N4 C22 1.490(5) . ?
N4A C15A 1.353(5) . ?
N4A C16A 1.388(5) . ?
N4A C25A 1.488(5) . ?
N2 N1 1.252(5) . ?
N2 C7 1.425(5) . ?
N1 C6 1.428(5) . ?
C10 C11 1.404(5) . ?
C10 C9 1.405(5) . ?
C10 C13 1.438(5) . ?
C14 C13 1.192(6) . ?
N3A C15A 1.364(6) . ?
N3A C21A 1.385(6) . ?
N3A C22A 1.531(10) . ?
N3A C1C 1.490(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) . ?
C6 C5 1.384(6) . ?
C6 C1 1.395(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(6) . ?
C20 C19 1.377(6) . ?
C16 C21 1.395(5) . ?
C16 C17 1.392(5) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.386(6) . ?
C17A C18A 1.382(6) . ?
C8 H8 0.9300 . ?
C8 C7 1.397(5) . ?
C8 C9 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(6) . ?
C12 H12 0.9300 . ?
C12 C7 1.391(5) . ?
C16A C21A 1.393(6) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.514(6) . ?
C25A C27A 1.509(6) . ?
N1A N2A 1.210(6) . ?
N1A C6A 1.475(7) . ?
C25 H25 0.9800 . ?
C25 C27 1.517(6) . ?
C25 C26 1.519(6) . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.382(7) . ?
C10A C11A 1.401(7) . ?
C10A C13A 1.437(7) . ?
C10A C9A 1.402(7) . ?
C19 H19 0.9300 . ?
C19 C18 1.394(7) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C3A H3A 0.9300 . ?
C3A C2A 1.393(6) . ?
C3A C4A 1.375(7) . ?
C21A C20A 1.399(7) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.394(7) . ?
N2A C7A 1.464(7) . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C18 H18 0.9300 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.376(7) . ?
C2A H2A 0.9300 . ?
C2A C1A 1.389(7) . ?
C1A H1A 0.9300 . ?
C1A C6A 1.385(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(6) . ?
C6A C5A 1.378(7) . ?
C13A C14A 1.200(7) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.390(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.388(7) . ?
C2 H2 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C7A 1.371(8) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.379(7) . ?
C24 H24G 0.9600 . ?
C24 H24H 0.9600 . ?
C24 H24I 0.9600 . ?
C24 C22 1.497(6) . ?
C20A H20A 0.9300 . ?
C20A C19A 1.383(8) . ?
C4A H4A 0.9300 . ?
C23 H23G 0.9600 . ?
C23 H23H 0.9600 . ?
C23 H23I 0.9600 . ?
C23 C22 1.443(7) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.405(8) . ?
C19A H19A 0.9300 . ?
C22 H22 0.9800 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24A C1C 1.55(2) . ?
C22A H22A 0.9800 . ?
C22A C1B 1.504(18) . ?
C22A C1D 1.49(2) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23A C1C 1.504(18) . ?
C1B H23D 0.9600 . ?
C1B H23E 0.9600 . ?
C1B H23F 0.9600 . ?
C1C H1C 0.9800 . ?
C1D H24D 0.9600 . ?
C1D H24E 0.9600 . ?
C1D H24F 0.9600 . ?

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
C14 Au1 C15 176.77(16) . . ?
C14A Au1A C15A 178.25(18) . . ?
C15 N3 C16 110.0(3) . . ?
C15 N3 C25 126.3(3) . . ?
C16 N3 C25 123.6(3) . . ?
C15 N4 C21 109.9(3) . . ?
C15 N4 C22 121.1(4) . . ?
C21 N4 C22 128.9(4) . . ?
C15A N4A C16A 110.4(4) . . ?
C15A N4A C25A 125.9(4) . . ?
C16A N4A C25A 123.7(3) . . ?
N1 N2 C7 114.1(3) . . ?
N3 C15 Au1 127.0(3) . . ?
N3 C15 N4 107.6(3) . . ?
N4 C15 Au1 125.4(3) . . ?
N2 N1 C6 114.0(3) . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 C13 120.0(4) . . ?
C9 C10 C13 121.0(3) . . ?
C13 C14 Au1 172.6(4) . . ?
C15A N3A C21A 110.3(4) . . ?
C15A N3A C22A 113.9(5) . . ?
C15A N3A C1C 135.7(6) . . ?
C21A N3A C22A 135.5(5) . . ?
C21A N3A C1C 114.0(6) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C5 C6 N1 115.6(4) . . ?
C5 C6 C1 120.3(4) . . ?
C1 C6 N1 124.0(4) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C19 C20 C21 117.4(4) . . ?
N3 C16 C21 106.4(3) . . ?
N3 C16 C17 131.4(4) . . ?
C17 C16 C21 122.1(4) . . ?
C16A C17A H17A 121.3 . . ?
C18A C17A H17A 121.3 . . ?
C18A C17A C16A 117.4(4) . . ?
N4A C15A Au1A 127.3(3) . . ?
N4A C15A N3A 106.5(4) . . ?
N3A C15A Au1A 126.2(3) . . ?
N4 C21 C20 133.3(4) . . ?
N4 C21 C16 106.0(3) . . ?
C20 C21 C16 120.6(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C16 C17 H17 121.8 . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 H17 121.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C7 119.9(4) . . ?
C7 C12 H12 120.0 . . ?
N4A C16A C21A 106.5(4) . . ?
C17A C16A N4A 132.1(4) . . ?
C17A C16A C21A 121.4(4) . . ?
N4A C25A H25A 106.9 . . ?
N4A C25A C26A 111.9(3) . . ?
N4A C25A C27A 110.3(4) . . ?
C26A C25A H25A 106.9 . . ?
C27A C25A H25A 106.9 . . ?
C27A C25A C26A 113.5(4) . . ?
C8 C7 N2 123.4(3) . . ?
C12 C7 N2 116.0(3) . . ?
C12 C7 C8 120.5(3) . . ?
N2A N1A C6A 110.3(4) . . ?
N3 C25 H25 107.0 . . ?
N3 C25 C27 110.9(3) . . ?
N3 C25 C26 111.8(3) . . ?
C27 C25 H25 107.0 . . ?
C27 C25 C26 112.7(4) . . ?
C26 C25 H25 107.0 . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C11A C10A C13A 119.8(5) . . ?
C11A C10A C9A 118.7(5) . . ?
C9A C10A C13A 121.4(4) . . ?
C14 C13 C10 175.6(4) . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0(5) . . ?
N3A C21A C16A 106.3(4) . . ?
N3A C21A C20A 132.5(4) . . ?
C16A C21A C20A 121.2(5) . . ?
C17A C18A H18A 119.3 . . ?
C17A C18A C19A 121.4(5) . . ?
C19A C18A H18A 119.3 . . ?
N1A N2A C7A 111.5(4) . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C17 C18 C19 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A C10A 121.3(5) . . ?
C12A C11A H11A 119.3 . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A C3A 119.7(4) . . ?
C1A C2A H2A 120.1 . . ?
C2A C1A H1A 120.2 . . ?
C6A C1A C2A 119.6(4) . . ?
C6A C1A H1A 120.2 . . ?
C6 C1 H1 120.4 . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 H1 120.4 . . ?
C1A C6A N1A 126.7(4) . . ?
C5A C6A N1A 113.1(4) . . ?
C5A C6A C1A 120.1(5) . . ?
C14A C13A C10A 174.1(5) . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C13A C14A Au1A 174.7(4) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A C10A 120.0(5) . . ?
C8A C9A H9A 120.0 . . ?
C4 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C11A C12A H12A 120.2 . . ?
C7A C12A C11A 119.7(5) . . ?
C7A C12A H12A 120.2 . . ?
C6A C5A H5A 119.8 . . ?
C6A C5A C4A 120.3(5) . . ?
C4A C5A H5A 119.8 . . ?
H24G C24 H24H 109.5 . . ?
H24G C24 H24I 109.5 . . ?
H24H C24 H24I 109.5 . . ?
C22 C24 H24G 109.5 . . ?
C22 C24 H24H 109.5 . . ?
C22 C24 H24I 109.5 . . ?
C21A C20A H20A 121.6 . . ?
C19A C20A C21A 116.9(4) . . ?
C19A C20A H20A 121.6 . . ?
C3A C4A C5A 120.2(5) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
H23G C23 H23H 109.5 . . ?
H23G C23 H23I 109.5 . . ?
H23H C23 H23I 109.5 . . ?
C22 C23 H23G 109.5 . . ?
C22 C23 H23H 109.5 . . ?
C22 C23 H23I 109.5 . . ?
C9A C8A H8A 120.2 . . ?
C9A C8A C7A 119.5(5) . . ?
C7A C8A H8A 120.2 . . ?
C18A C19A H19A 119.2 . . ?
C20A C19A C18A 121.6(5) . . ?
C20A C19A H19A 119.2 . . ?
C12A C7A N2A 114.2(5) . . ?
C12A C7A C8A 120.7(5) . . ?
C8A C7A N2A 125.0(5) . . ?
N4 C22 C24 111.5(4) . . ?
N4 C22 H22 103.1 . . ?
C24 C22 H22 103.1 . . ?
C23 C22 N4 115.4(4) . . ?
C23 C22 C24 118.2(5) . . ?
C23 C22 H22 103.1 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C1C C24A H24A 109.5 . . ?
C1C C24A H24B 109.5 . . ?
C1C C24A H24C 109.5 . . ?
N3A C22A H22A 108.3 . . ?
C1B C22A N3A 106.9(8) . . ?
C1B C22A H22A 108.3 . . ?
C1D C22A N3A 108.5(10) . . ?
C1D C22A H22A 108.3 . . ?
C1D C22A C1B 116.3(11) . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C1C C23A H23A 109.5 . . ?
C1C C23A H23B 109.5 . . ?
C1C C23A H23C 109.5 . . ?
C22A C1B H23D 109.5 . . ?
C22A C1B H23E 109.5 . . ?
C22A C1B H23F 109.5 . . ?
H23D C1B H23E 109.5 . . ?
H23D C1B H23F 109.5 . . ?
H23E C1B H23F 109.5 . . ?
N3A C1C C24A 105.3(10) . . ?
N3A C1C C23A 110.0(8) . . ?
N3A C1C H1C 109.5 . . ?
C24A C1C H1C 109.5 . . ?
C23A C1C C24A 113.1(11) . . ?
C23A C1C H1C 109.5 . . ?
C22A C1D H24D 109.5 . . ?
C22A C1D H24E 109.5 . . ?
C22A C1D H24F 109.5 . . ?
H24D C1D H24E 109.5 . . ?
H24D C1D H24F 109.5 . . ?
H24E C1D H24F 109.5 . . ?

_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 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_exptl_crystal_preparation       Luminescent
