# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
# 
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data_aj0690-1
_database_code_depnum_ccdc_archive 'CCDC 1989684'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H69 Au N2 O4 P2'
_chemical_formula_sum            'C61 H69 Au N2 O4 P2'
_chemical_formula_weight         1153.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1P1O1Au1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2527(3)
_cell_length_b                   18.7361(5)
_cell_length_c                   25.0944(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.729(2)
_cell_angle_gamma                90
_cell_volume                     5741.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21898
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      27.6620
_cell_measurement_theta_min      2.2210
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71185
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.098
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   0.50   36.25    --    7.10  71.00 -75.00   50
  2  ω    -20.00   5.00   0.50   36.25    --    7.10 -71.00 153.00   50
  3  ω     -5.00  20.00   0.50   36.25    --   -7.50  71.00 -75.00   50
  4  ω    -59.00 -34.00   0.50   36.25    --   -7.50 -71.00 153.00   50
  5  ω     52.00  96.00   0.50   36.25    --    7.10  77.00 150.00   88
  6  ω     58.00  90.00   0.50   36.25    --    7.10  77.00 120.00   64
  7  ω    -48.00  33.00   0.50   36.25    --   -7.50  38.00 -60.00  162
  8  ω    -38.00   8.00   0.50   36.25    --   -7.50 -57.00  60.00   92
  9  ω    -81.00 -55.00   0.50   36.25    --   -7.50 -57.00  30.00   52
 10  ω    -52.00  -4.00   0.50   36.25    --   -7.50  19.00  90.00   96
 11  ω     18.00  43.00   0.50   36.25    --   -7.50  19.00  90.00   50
 12  ω    -29.00  70.00   0.50   36.25    --   -7.50  57.00-150.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293568000
_diffrn_orient_matrix_UB_12      0.0235770000
_diffrn_orient_matrix_UB_13      0.0180651000
_diffrn_orient_matrix_UB_21      0.0192546000
_diffrn_orient_matrix_UB_22      0.0189043000
_diffrn_orient_matrix_UB_23      -0.0218489000
_diffrn_orient_matrix_UB_31      -0.0462670000
_diffrn_orient_matrix_UB_32      0.0228232000
_diffrn_orient_matrix_UB_33      -0.0005550000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8535
_reflns_number_total             10139
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.584
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.046
_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)+(0.0285P)²+31.6748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0979
_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.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C27(H27), C42(H42), C12(H12), C10(H10), C40(H40),
 C25(H25), C51(H51), C36(H36), C11(H11), C59(H59), C34(H34), C49(H49), C35(H35)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C55(H55A,H55B,
 H55C), C31(H31A,H31B,H31C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C6(H6A,
 H6B,H6C), C4(H4A,H4B,H4C), C46(H46A,H46B,H46C), C5(H5A,H5B,H5C), C53(H53A,H53B,
 H53C), C44(H44A,H44B,H44C), C30(H30A,H30B,H30C), C54(H54A,H54B,H54C), C61(H61A,
 H61B,H61C), C45(H45A,H45B,H45C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.56936(2) 0.26740(2) 0.54977(2) 0.02826(7) Uani 1 1 d . . . . .
P2 P 0.42139(9) 0.31277(6) 0.66961(5) 0.0168(3) Uani 1 1 d . . . . .
P1 P 0.51625(9) 0.23074(7) 0.63151(5) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.2295(3) 0.3467(2) 0.60651(15) 0.0198(9) Uani 1 1 d . . . . .
N1 N 0.3613(3) 0.4102(2) 0.58040(15) 0.0193(9) Uani 1 1 d . . . . .
O2 O 0.4642(4) 0.3590(3) 0.37660(19) 0.0658(15) Uani 1 1 d . . . . .
O1 O 0.4324(4) 0.3704(3) 0.46212(19) 0.0602(13) Uani 1 1 d . . . . .
C16 C 0.1429(4) 0.4748(3) 0.6915(2) 0.0253(11) Uani 1 1 d . . . . .
H16 H 0.095220 0.501639 0.668761 0.030 Uiso 1 1 calc R . . . .
C7 C 0.4709(4) 0.4390(3) 0.5740(2) 0.0240(11) Uani 1 1 d . . . . .
H7A H 0.498132 0.462510 0.606423 0.036 Uiso 1 1 calc GR . . . .
H7B H 0.466934 0.472553 0.545034 0.036 Uiso 1 1 calc GR . . . .
H7C H 0.519398 0.400703 0.566461 0.036 Uiso 1 1 calc GR . . . .
C1 C 0.3384(4) 0.3595(2) 0.61562(18) 0.0172(10) Uani 1 1 d . . . . .
C9 C 0.6239(4) 0.3929(3) 0.70179(19) 0.0207(10) Uani 1 1 d . . . . .
C15 C 0.2552(4) 0.4835(3) 0.6893(2) 0.0217(10) Uani 1 1 d . . . . .
C3 C 0.1845(4) 0.3905(3) 0.56608(19) 0.0237(11) Uani 1 1 d . . . . .
C2 C 0.2669(4) 0.4307(3) 0.5496(2) 0.0249(11) Uani 1 1 d . . . . .
C8 C 0.5075(4) 0.3885(2) 0.69697(18) 0.0179(10) Uani 1 1 d . . . . .
C37 C 0.3613(4) 0.1335(3) 0.5767(2) 0.0250(11) Uani 1 1 d . . . . .
C24 C 0.7212(4) 0.2786(3) 0.7243(2) 0.0236(11) Uani 1 1 d . . . . .
C20 C 0.3604(4) 0.3602(3) 0.8032(2) 0.0298(12) Uani 1 1 d . . . . .
H20A H 0.317924 0.337644 0.828893 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.408979 0.394520 0.820889 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.402428 0.324780 0.786256 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.3974(4) 0.1511(3) 0.5222(2) 0.0316(13) Uani 1 1 d . . . . .
C23 C 0.7004(4) 0.3349(3) 0.6876(2) 0.0204(10) Uani 1 1 d . . . . .
C17 C 0.1001(4) 0.4276(3) 0.7267(2) 0.0252(11) Uani 1 1 d . . . . .
C18 C 0.1718(4) 0.3910(3) 0.7626(2) 0.0252(11) Uani 1 1 d . . . . .
H18 H 0.143622 0.361569 0.788033 0.030 Uiso 1 1 calc R . . . .
C32 C 0.4059(4) 0.1612(3) 0.6264(2) 0.0219(11) Uani 1 1 d . . . . .
C29 C 0.7531(4) 0.4029(3) 0.6055(2) 0.0269(11) Uani 1 1 d . . . . .
H29A H 0.689933 0.430917 0.612022 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.746619 0.386490 0.569121 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.817795 0.431623 0.611578 0.040 Uiso 1 1 calc GR . . . .
C47 C 0.4274(4) 0.1400(3) 0.7291(2) 0.0266(12) Uani 1 1 d . . . . .
C19 C 0.2852(4) 0.3972(3) 0.76169(19) 0.0231(11) Uani 1 1 d . . . . .
O4 O 0.7687(4) 0.2056(3) 0.4705(3) 0.089(2) Uani 1 1 d . . . . .
C56 C 0.6423(5) 0.2959(3) 0.4814(3) 0.0429(15) Uani 1 1 d . . . . .
C33 C 0.3742(4) 0.1289(3) 0.6735(2) 0.0244(11) Uani 1 1 d . . . . .
C27 C 0.8330(4) 0.2843(3) 0.6324(2) 0.0272(12) Uani 1 1 d . . . . .
H27 H 0.869817 0.285985 0.601462 0.033 Uiso 1 1 calc R . . . .
C42 C 0.5128(5) 0.1263(3) 0.4512(3) 0.0463(17) Uani 1 1 d . . . . .
H42 H 0.574296 0.104156 0.439367 0.056 Uiso 1 1 calc R . . . .
C13 C 0.4486(4) 0.4443(3) 0.71971(19) 0.0219(11) Uani 1 1 d . . . . .
C55 C 0.5936(4) 0.0749(3) 0.7005(2) 0.0358(14) Uani 1 1 d . . . . .
H55A H 0.545025 0.045962 0.677536 0.054 Uiso 1 1 calc GR . . . .
H55B H 0.650918 0.045528 0.717118 0.054 Uiso 1 1 calc GR . . . .
H55C H 0.624978 0.111411 0.679692 0.054 Uiso 1 1 calc GR . . . .
O3 O 0.8417(4) 0.3097(3) 0.4906(2) 0.0769(17) Uani 1 1 d . . . . .
C39 C 0.3303(4) 0.1918(3) 0.4856(2) 0.0313(12) Uani 1 1 d . . . . .
C12 C 0.5027(4) 0.5027(3) 0.7434(2) 0.0301(12) Uani 1 1 d . . . . .
H12 H 0.462567 0.539008 0.757850 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6744(4) 0.4532(3) 0.7259(2) 0.0274(12) Uani 1 1 d . . . . .
H10 H 0.750429 0.456256 0.728524 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3264(4) 0.4410(3) 0.72265(19) 0.0207(10) Uani 1 1 d . . . . .
C40 C 0.3565(6) 0.1984(3) 0.4332(2) 0.0438(15) Uani 1 1 d . . . . .
H40 H 0.311309 0.225382 0.409363 0.053 Uiso 1 1 calc R . . . .
C52 C 0.3693(4) 0.1683(3) 0.7702(2) 0.0296(12) Uani 1 1 d . . . . .
C31 C 0.6642(4) 0.2761(3) 0.7750(2) 0.0313(12) Uani 1 1 d . . . . .
H31A H 0.669133 0.321946 0.792095 0.047 Uiso 1 1 calc GR . . . .
H31B H 0.698404 0.240790 0.798584 0.047 Uiso 1 1 calc GR . . . .
H31C H 0.588570 0.263883 0.766796 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.2966(4) 0.5402(3) 0.6539(2) 0.0289(12) Uani 1 1 d . . . . .
H22A H 0.245372 0.546705 0.623262 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.366236 0.526062 0.642486 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.304655 0.584223 0.673459 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.4911(5) 0.1176(3) 0.5048(3) 0.0378(14) Uani 1 1 d . . . . .
C28 C 0.7607(4) 0.3397(3) 0.6427(2) 0.0220(11) Uani 1 1 d . . . . .
C25 C 0.7968(4) 0.2264(3) 0.7135(2) 0.0315(12) Uani 1 1 d . . . . .
H25 H 0.811531 0.189794 0.738001 0.038 Uiso 1 1 calc R . . . .
C21 C -0.0219(4) 0.4155(3) 0.7260(2) 0.0323(13) Uani 1 1 d . . . . .
H21A H -0.058980 0.444193 0.698433 0.048 Uiso 1 1 calc GR . . . .
H21B H -0.046376 0.428637 0.760015 0.048 Uiso 1 1 calc GR . . . .
H21C H -0.037861 0.366048 0.719106 0.048 Uiso 1 1 calc GR . . . .
C51 C 0.4155(5) 0.1672(3) 0.8228(2) 0.0347(13) Uani 1 1 d . . . . .
H51 H 0.377250 0.187631 0.849429 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2668(5) 0.4869(3) 0.5078(2) 0.0344(13) Uani 1 1 d . . . . .
H6A H 0.294419 0.530619 0.523691 0.052 Uiso 1 1 calc GR . . . .
H6B H 0.193412 0.494172 0.492305 0.052 Uiso 1 1 calc GR . . . .
H6C H 0.312543 0.472243 0.480543 0.052 Uiso 1 1 calc GR . . . .
C60 C 0.4943(5) 0.3531(3) 0.4306(2) 0.0397(14) Uani 1 1 d . . . . .
C48 C 0.5311(4) 0.1086(3) 0.7426(2) 0.0297(12) Uani 1 1 d . . . . .
C36 C 0.2806(5) 0.0804(3) 0.5755(2) 0.0371(14) Uani 1 1 d . . . . .
H36 H 0.250430 0.063448 0.542732 0.045 Uiso 1 1 calc R . . . .
C11 C 0.6155(4) 0.5076(3) 0.7458(2) 0.0345(13) Uani 1 1 d . . . . .
H11 H 0.651047 0.547491 0.760886 0.041 Uiso 1 1 calc R . . . .
C4 C 0.1680(4) 0.2937(3) 0.6347(2) 0.0258(11) Uani 1 1 d . . . . .
H4A H 0.208935 0.249970 0.637897 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.098752 0.285061 0.614979 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.156040 0.311209 0.669672 0.039 Uiso 1 1 calc GR . . . .
C50 C 0.5172(5) 0.1364(3) 0.8365(2) 0.0374(14) Uani 1 1 d . . . . .
C26 C 0.8511(4) 0.2274(3) 0.6670(2) 0.0323(13) Uani 1 1 d . . . . .
C41 C 0.4476(6) 0.1661(4) 0.4154(3) 0.0499(17) Uani 1 1 d . . . . .
C46 C 0.2307(5) 0.2289(3) 0.5016(2) 0.0413(14) Uani 1 1 d . . . . .
H46A H 0.167423 0.211219 0.480591 0.062 Uiso 1 1 calc GR . . . .
H46B H 0.237641 0.279286 0.495765 0.062 Uiso 1 1 calc GR . . . .
H46C H 0.222844 0.220153 0.538776 0.062 Uiso 1 1 calc GR . . . .
C59 C 0.6037(6) 0.3255(4) 0.4379(3) 0.0507(17) Uani 1 1 d . . . . .
H59 H 0.648342 0.329220 0.409777 0.061 Uiso 1 1 calc R . . . .
C5 C 0.0652(4) 0.3900(3) 0.5481(2) 0.0354(13) Uani 1 1 d . . . . .
H5A H 0.044967 0.343724 0.534085 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.050437 0.425325 0.520754 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.023531 0.400536 0.577883 0.053 Uiso 1 1 calc GR . . . .
C53 C 0.2558(4) 0.1990(3) 0.7591(2) 0.0335(13) Uani 1 1 d . . . . .
H53A H 0.259432 0.241461 0.737962 0.050 Uiso 1 1 calc GR . . . .
H53B H 0.226154 0.210389 0.792320 0.050 Uiso 1 1 calc GR . . . .
H53C H 0.209487 0.164573 0.740009 0.050 Uiso 1 1 calc GR . . . .
C34 C 0.2929(4) 0.0760(3) 0.6705(2) 0.0328(13) Uani 1 1 d . . . . .
H34 H 0.270869 0.056135 0.701829 0.039 Uiso 1 1 calc R . . . .
C49 C 0.5717(5) 0.1078(3) 0.7961(2) 0.0369(14) Uani 1 1 d . . . . .
H49 H 0.639503 0.086598 0.804802 0.044 Uiso 1 1 calc R . . . .
C44 C 0.5654(5) 0.0735(3) 0.5429(3) 0.0513(18) Uani 1 1 d . . . . .
H44A H 0.600936 0.104067 0.569702 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.619527 0.050269 0.523467 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.522836 0.038300 0.559688 0.077 Uiso 1 1 calc GR . . . .
C57 C 0.7625(5) 0.2722(4) 0.4804(3) 0.0482(16) Uani 1 1 d . . . . .
C35 C 0.2451(5) 0.0528(3) 0.6219(2) 0.0404(15) Uani 1 1 d . . . . .
H35 H 0.189504 0.018850 0.620519 0.048 Uiso 1 1 calc R . . . .
C30 C 0.9295(5) 0.1679(3) 0.6548(3) 0.0516(18) Uani 1 1 d . . . . .
H30A H 0.890935 0.123253 0.652649 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.987947 0.165423 0.682687 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.959302 0.177372 0.621295 0.077 Uiso 1 1 calc GR . . . .
C54 C 0.5624(6) 0.1337(4) 0.8945(3) 0.0589(19) Uani 1 1 d . . . . .
H54A H 0.611200 0.173167 0.901905 0.088 Uiso 1 1 calc GR . . . .
H54B H 0.601405 0.089742 0.901096 0.088 Uiso 1 1 calc GR . . . .
H54C H 0.503092 0.136425 0.917117 0.088 Uiso 1 1 calc GR . . . .
C61 C 0.3528(7) 0.3843(5) 0.3635(3) 0.077(3) Uani 1 1 d . . . . .
H61A H 0.334900 0.380573 0.325658 0.115 Uiso 1 1 calc GR . . . .
H61B H 0.347321 0.433207 0.374343 0.115 Uiso 1 1 calc GR . . . .
H61C H 0.302865 0.355728 0.381949 0.115 Uiso 1 1 calc GR . . . .
C45 C 0.4764(8) 0.1725(5) 0.3573(3) 0.081(3) Uani 1 1 d . . . . .
H45A H 0.520795 0.214151 0.353611 0.121 Uiso 1 1 calc GR . . . .
H45B H 0.410287 0.176594 0.334171 0.121 Uiso 1 1 calc GR . . . .
H45C H 0.516056 0.130873 0.347829 0.121 Uiso 1 1 calc GR . . . .
C58 C 0.8826(8) 0.1791(6) 0.4672(5) 0.121(4) Uani 1 1 d . . . . .
H58A H 0.922936 0.212890 0.447755 0.182 Uiso 1 1 calc GR . . . .
H58B H 0.880633 0.133989 0.448978 0.182 Uiso 1 1 calc GR . . . .
H58C H 0.917558 0.173410 0.502555 0.182 Uiso 1 1 calc GR . . . .


_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 2.3070(13) . ?
Au1 C56 2.069(6) . ?
P2 P1 2.1934(17) . ?
P2 C1 1.846(5) . ?
P2 C8 1.864(5) . ?
P1 C32 1.874(5) . ?
N2 C1 1.356(6) . ?
N2 C3 1.384(6) . ?
N2 C4 1.463(6) . ?
N1 C7 1.468(6) . ?
N1 C1 1.343(6) . ?
N1 C2 1.391(6) . ?
O2 C60 1.380(8) . ?
O2 C61 1.456(9) . ?
O1 C60 1.184(7) . ?
C16 H16 0.9300 . ?
C16 C15 1.391(7) . ?
C16 C17 1.383(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C9 C8 1.425(6) . ?
C9 C23 1.497(7) . ?
C9 C10 1.401(7) . ?
C15 C14 1.405(7) . ?
C15 C22 1.499(7) . ?
C3 C2 1.352(7) . ?
C3 C5 1.494(7) . ?
C2 C6 1.485(7) . ?
C8 C13 1.418(7) . ?
C37 C38 1.507(8) . ?
C37 C32 1.419(7) . ?
C37 C36 1.400(7) . ?
C24 C23 1.410(7) . ?
C24 C31 1.502(7) . ?
C24 C25 1.389(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.502(7) . ?
C38 C39 1.407(8) . ?
C38 C43 1.410(8) . ?
C23 C28 1.399(7) . ?
C17 C18 1.388(7) . ?
C17 C21 1.510(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(7) . ?
C32 C33 1.410(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C28 1.507(7) . ?
C47 C33 1.506(7) . ?
C47 C52 1.404(8) . ?
C47 C48 1.415(7) . ?
C19 C14 1.403(7) . ?
O4 C57 1.277(9) . ?
O4 C58 1.489(10) . ?
C56 C59 1.281(9) . ?
C56 C57 1.539(9) . ?
C33 C34 1.404(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.402(7) . ?
C27 C26 1.382(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(9) . ?
C42 C41 1.372(10) . ?
C13 C12 1.387(7) . ?
C13 C14 1.507(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C48 1.496(8) . ?
O3 C57 1.209(8) . ?
C39 C40 1.384(8) . ?
C39 C46 1.488(8) . ?
C12 H12 0.9300 . ?
C12 C11 1.381(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.376(9) . ?
C52 C51 1.392(8) . ?
C52 C53 1.509(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C43 C44 1.509(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C51 H51 0.9300 . ?
C51 C50 1.391(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C60 C59 1.434(9) . ?
C48 C49 1.393(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.378(8) . ?
C11 H11 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C50 C49 1.369(9) . ?
C50 C54 1.514(8) . ?
C26 C30 1.520(8) . ?
C41 C45 1.531(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C59 H59 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.377(8) . ?
C49 H49 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C35 H35 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 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
C56 Au1 P1 170.7(2) . . ?
C1 P2 P1 106.97(15) . . ?
C1 P2 C8 99.8(2) . . ?
C8 P2 P1 112.92(15) . . ?
P2 P1 Au1 112.17(6) . . ?
C32 P1 Au1 113.64(16) . . ?
C32 P1 P2 96.42(16) . . ?
C1 N2 C3 110.2(4) . . ?
C1 N2 C4 125.2(4) . . ?
C3 N2 C4 124.6(4) . . ?
C1 N1 C7 125.1(4) . . ?
C1 N1 C2 110.6(4) . . ?
C2 N1 C7 124.3(4) . . ?
C60 O2 C61 114.6(6) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C17 C16 C15 121.9(5) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C1 P2 121.0(3) . . ?
N1 C1 P2 133.3(3) . . ?
N1 C1 N2 105.7(4) . . ?
C8 C9 C23 125.4(4) . . ?
C10 C9 C8 119.1(4) . . ?
C10 C9 C23 115.2(4) . . ?
C16 C15 C14 118.5(5) . . ?
C16 C15 C22 119.4(4) . . ?
C14 C15 C22 122.0(4) . . ?
N2 C3 C5 122.5(5) . . ?
C2 C3 N2 107.1(4) . . ?
C2 C3 C5 130.4(5) . . ?
N1 C2 C6 122.7(4) . . ?
C3 C2 N1 106.5(4) . . ?
C3 C2 C6 130.8(5) . . ?
C9 C8 P2 127.4(4) . . ?
C13 C8 P2 114.7(3) . . ?
C13 C8 C9 117.5(4) . . ?
C32 C37 C38 126.6(4) . . ?
C36 C37 C38 113.4(5) . . ?
C36 C37 C32 119.9(5) . . ?
C23 C24 C31 120.4(4) . . ?
C25 C24 C23 119.0(5) . . ?
C25 C24 C31 120.6(5) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C39 C38 C37 120.8(5) . . ?
C39 C38 C43 119.1(5) . . ?
C43 C38 C37 119.4(5) . . ?
C24 C23 C9 118.0(4) . . ?
C28 C23 C9 121.9(4) . . ?
C28 C23 C24 119.7(4) . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 C21 121.1(5) . . ?
C18 C17 C21 120.4(5) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(5) . . ?
C19 C18 H18 119.2 . . ?
C37 C32 P1 122.6(4) . . ?
C33 C32 P1 119.2(4) . . ?
C33 C32 C37 117.8(4) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
C52 C47 C33 121.7(5) . . ?
C52 C47 C48 118.8(5) . . ?
C48 C47 C33 118.4(5) . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 C14 118.5(5) . . ?
C14 C19 C20 121.2(4) . . ?
C57 O4 C58 114.1(7) . . ?
C59 C56 Au1 131.6(5) . . ?
C59 C56 C57 113.4(6) . . ?
C57 C56 Au1 114.7(5) . . ?
C32 C33 C47 126.1(4) . . ?
C34 C33 C32 120.1(5) . . ?
C34 C33 C47 113.4(5) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.7(5) . . ?
C43 C42 H42 118.5 . . ?
C41 C42 H42 118.5 . . ?
C41 C42 C43 123.1(6) . . ?
C8 C13 C14 122.0(4) . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 C14 117.0(4) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
C38 C39 C46 121.6(5) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 C46 118.4(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.1(5) . . ?
C11 C10 H10 119.0 . . ?
C15 C14 C13 121.2(4) . . ?
C19 C14 C15 120.4(4) . . ?
C19 C14 C13 118.3(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(6) . . ?
C41 C40 H40 119.1 . . ?
C47 C52 C53 121.6(5) . . ?
C51 C52 C47 119.9(5) . . ?
C51 C52 C53 118.4(5) . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C38 C43 C44 120.8(6) . . ?
C42 C43 C38 118.0(6) . . ?
C42 C43 C44 121.2(5) . . ?
C23 C28 C29 122.6(4) . . ?
C23 C28 C27 119.0(5) . . ?
C27 C28 C29 118.3(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 121.9(5) . . ?
C26 C25 H25 119.0 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C52 C51 H51 119.1 . . ?
C50 C51 C52 121.8(6) . . ?
C50 C51 H51 119.1 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C60 C59 108.9(5) . . ?
O1 C60 O2 120.0(6) . . ?
O1 C60 C59 131.1(6) . . ?
C47 C48 C55 120.6(5) . . ?
C49 C48 C47 118.5(5) . . ?
C49 C48 C55 120.8(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 C37 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.4(5) . . ?
C10 C11 H11 120.3 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C51 C50 C54 120.0(6) . . ?
C49 C50 C51 117.5(5) . . ?
C49 C50 C54 122.5(6) . . ?
C27 C26 C25 118.4(5) . . ?
C27 C26 C30 120.7(5) . . ?
C25 C26 C30 121.0(5) . . ?
C42 C41 C40 118.0(6) . . ?
C42 C41 C45 119.9(7) . . ?
C40 C41 C45 122.1(7) . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C56 C59 C60 122.7(6) . . ?
C56 C59 H59 118.7 . . ?
C60 C59 H59 118.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C48 C49 H49 118.3 . . ?
C50 C49 C48 123.5(5) . . ?
C50 C49 H49 118.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 C57 C56 111.0(6) . . ?
O3 C57 O4 123.3(7) . . ?
O3 C57 C56 125.6(7) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 C36 119.2(5) . . ?
C34 C35 H35 120.4 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C61 H61A 109.5 . . ?
O2 C61 H61B 109.5 . . ?
O2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C58 H58A 109.5 . . ?
O4 C58 H58B 109.5 . . ?
O4 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 294.2 81.6 ?
2 0.023 0.218 0.769 16.7 2.6 ?
3 -0.023 0.782 0.231 16.7 1.8 ?
4 0.500 0.500 0.000 294.2 81.6 ?
5 0.477 0.718 0.731 16.7 1.8 ?
6 0.523 0.282 0.269 16.7 2.6 ?

_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 1.316
_oxdiff_exptl_absorpt_empirical_full_min 0.778
####################################################################### 
# 
# 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_aj0664
_database_code_depnum_ccdc_archive 'CCDC 1989685'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H67 Au N2 P2'
_chemical_formula_sum            'C63 H67 Au N2 P2'
_chemical_formula_weight         1111.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   17.3820(9)
_cell_length_b                   17.2777(7)
_cell_length_c                   20.8054(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.320(6)
_cell_angle_gamma                90
_cell_volume                     5780.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7870
_cell_measurement_theta_min      2.6850
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.533
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     50.00  91.00   0.50  120.00    --    7.10  77.00-150.00   82
  2  ω    -75.00   7.00   0.50  120.00    --   -7.50 -77.00 -60.00  164
  3  ω    -39.00 -11.00   0.50  120.00    --   -7.50 -82.00   0.00   56
  4  ω    -25.00  51.00   0.50  120.00    --   -7.50  38.00-150.00  152
  5  ω    -75.00  28.00   0.50  120.00    --   -7.50 -77.00  60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0004692000
_diffrn_orient_matrix_UB_12      -0.0235795000
_diffrn_orient_matrix_UB_13      0.0280443000
_diffrn_orient_matrix_UB_21      0.0224139000
_diffrn_orient_matrix_UB_22      0.0290505000
_diffrn_orient_matrix_UB_23      0.0238449000
_diffrn_orient_matrix_UB_31      -0.0380186000
_diffrn_orient_matrix_UB_32      0.0168433000
_diffrn_orient_matrix_UB_33      -0.0018646000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7518
_reflns_number_total             10163
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         10163
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.022
_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)+(0.0478P)²+11.2257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1100
_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
 C1-C2
 1.14 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
Uanis(C38) = Uanis(C34)
4.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C57(H57), C18(H18), C44(H44), C42(H42), C59(H59),
 C43(H43), C24(H24), C48(H48), C26(H26), C35(H35), C33(H33), C50(H50), C4(H4),
 C5(H5), C6(H6), C8(H8), C7(H7)
4.b Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C15(H15A,H15B,H15C), C28(H28A,H28B,H28C), C12(H12A,H12B,
 H12C), C61(H61A,H61B,H61C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C14(H14A,
 H14B,H14C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C62(H62A,H62B,H62C),
 C39(H39A,H39B,H39C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.54088(2) 0.33458(2) 0.23295(2) 0.02647(9) Uani 1 1 d . . . . .
P2 P 0.75601(9) 0.40158(9) 0.31078(7) 0.0225(3) Uani 1 1 d . . . . .
P1 P 0.67647(9) 0.30678(9) 0.25000(8) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.6332(3) 0.5196(3) 0.3066(3) 0.0304(12) Uani 1 1 d . . . . .
N1 N 0.7056(3) 0.5440(3) 0.2452(3) 0.0305(12) Uani 1 1 d . . . . .
C16 C 0.6987(3) 0.3264(3) 0.1704(3) 0.0202(12) Uani 1 1 d . . . . .
C55 C 0.7186(4) 0.2617(3) 0.4095(3) 0.0242(14) Uani 1 1 d . . . . .
C41 C 0.7489(3) 0.3399(4) 0.4396(3) 0.0265(13) Uani 1 1 d . . . . .
C56 C 0.6378(4) 0.2356(4) 0.3972(3) 0.0283(14) Uani 1 1 d . . . . .
C9 C 0.6936(3) 0.4905(3) 0.2867(3) 0.0235(13) Uani 1 1 d . . . . .
C17 C 0.6358(3) 0.3505(3) 0.1064(3) 0.0235(13) Uani 1 1 d . . . . .
C21 C 0.7785(3) 0.3124(3) 0.1713(3) 0.0247(14) Uani 1 1 d . . . . .
C40 C 0.7709(3) 0.3996(4) 0.4042(3) 0.0250(14) Uani 1 1 d . . . . .
C20 C 0.7966(4) 0.3322(4) 0.1129(3) 0.0300(14) Uani 1 1 d . . . . .
H20 H 0.850109 0.324117 0.114376 0.036 Uiso 1 1 calc R . . . .
C60 C 0.7759(4) 0.2102(4) 0.4001(3) 0.0295(15) Uani 1 1 d . . . . .
C63 C 0.5735(4) 0.2844(4) 0.4114(3) 0.0327(15) Uani 1 1 d . . . . .
H63A H 0.599000 0.331290 0.434477 0.049 Uiso 1 1 calc GR . . . .
H63B H 0.551827 0.256003 0.440471 0.049 Uiso 1 1 calc GR . . . .
H63C H 0.529061 0.296808 0.368289 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.7375(4) 0.3630(4) 0.0537(3) 0.0331(15) Uani 1 1 d . . . . .
H19 H 0.751585 0.379011 0.016921 0.040 Uiso 1 1 calc R . . . .
C1 C 0.4165(5) 0.3494(4) 0.2298(4) 0.0529(15) Uani 1 1 d D . . . .
C22 C 0.8474(4) 0.2710(4) 0.2279(3) 0.0306(15) Uani 1 1 d . . . . .
C31 C 0.5435(4) 0.3498(4) 0.0894(3) 0.0276(15) Uani 1 1 d . . . . .
C15 C 0.5957(4) 0.4802(4) 0.3498(3) 0.0352(16) Uani 1 1 d . . . . .
H15A H 0.607115 0.425697 0.350786 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.536684 0.488376 0.330721 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.618782 0.500528 0.396136 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.6095(4) 0.5918(4) 0.2783(3) 0.0354(16) Uani 1 1 d . . . . .
C46 C 0.8518(4) 0.5272(4) 0.4146(3) 0.0276(14) Uani 1 1 d . . . . .
C57 C 0.6151(4) 0.1622(4) 0.3700(3) 0.0340(15) Uani 1 1 d . . . . .
H57 H 0.560791 0.145867 0.360107 0.041 Uiso 1 1 calc R . . . .
C45 C 0.8118(3) 0.4662(4) 0.4425(3) 0.0275(14) Uani 1 1 d . . . . .
C28 C 0.9374(4) 0.3915(4) 0.2519(4) 0.0426(18) Uani 1 1 d . . . . .
H28A H 0.934408 0.399620 0.205380 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.991017 0.407231 0.284362 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.894990 0.421463 0.259360 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.5469(4) 0.6398(4) 0.2935(4) 0.0475(19) Uani 1 1 d . . . . .
H12A H 0.494160 0.613803 0.276713 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.541407 0.689128 0.270937 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.564975 0.647417 0.342804 0.071 Uiso 1 1 calc GR . . . .
C18 C 0.6570(4) 0.3697(4) 0.0501(3) 0.0305(15) Uani 1 1 d . . . . .
H18 H 0.615851 0.387373 0.009289 0.037 Uiso 1 1 calc R . . . .
C10 C 0.6534(4) 0.6082(4) 0.2385(3) 0.0355(16) Uani 1 1 d . . . . .
C27 C 0.9243(4) 0.3070(4) 0.2623(3) 0.0374(17) Uani 1 1 d . . . . .
C61 C 0.8656(4) 0.2338(4) 0.4183(3) 0.0378(16) Uani 1 1 d . . . . .
H61A H 0.870152 0.262791 0.380558 0.057 Uiso 1 1 calc GR . . . .
H61B H 0.899774 0.188411 0.426537 0.057 Uiso 1 1 calc GR . . . .
H61C H 0.883617 0.265292 0.459429 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.9630(4) 0.4275(4) 0.4196(3) 0.0366(17) Uani 1 1 d . . . . .
H54A H 0.969551 0.413716 0.466107 0.055 Uiso 1 1 calc GR . . . .
H54B H 1.016343 0.427271 0.415816 0.055 Uiso 1 1 calc GR . . . .
H54C H 0.927112 0.390716 0.387551 0.055 Uiso 1 1 calc GR . . . .
C44 C 0.8209(4) 0.4733(4) 0.5114(3) 0.0347(16) Uani 1 1 d . . . . .
H44 H 0.846087 0.517478 0.535879 0.042 Uiso 1 1 calc R . . . .
C52 C 0.7584(4) 0.6331(4) 0.4291(4) 0.0404(17) Uani 1 1 d . . . . .
H52A H 0.720892 0.591401 0.426633 0.061 Uiso 1 1 calc GR . . . .
H52B H 0.728748 0.673928 0.398404 0.061 Uiso 1 1 calc GR . . . .
H52C H 0.781787 0.652412 0.475879 0.061 Uiso 1 1 calc GR . . . .
C42 C 0.7603(4) 0.3500(4) 0.5097(3) 0.0306(15) Uani 1 1 d . . . . .
H42 H 0.744898 0.310620 0.532825 0.037 Uiso 1 1 calc R . . . .
C36 C 0.4988(4) 0.4191(4) 0.0785(3) 0.0350(16) Uani 1 1 d . . . . .
C59 C 0.7508(4) 0.1367(4) 0.3735(3) 0.0359(16) Uani 1 1 d . . . . .
H59 H 0.788948 0.103310 0.366525 0.043 Uiso 1 1 calc R . . . .
C14 C 0.7656(4) 0.5380(4) 0.2112(3) 0.0375(16) Uani 1 1 d . . . . .
H14A H 0.819742 0.552932 0.243392 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.748867 0.571671 0.171559 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.767343 0.485615 0.196562 0.056 Uiso 1 1 calc GR . . . .
C58 C 0.6689(5) 0.1123(4) 0.3571(3) 0.0393(17) Uani 1 1 d . . . . .
C43 C 0.7937(4) 0.4171(4) 0.5446(3) 0.0364(16) Uani 1 1 d . . . . .
H43 H 0.797896 0.424337 0.590104 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8399(4) 0.1914(4) 0.2383(3) 0.0367(17) Uani 1 1 d . . . . .
C32 C 0.5007(4) 0.2789(4) 0.0721(3) 0.0369(17) Uani 1 1 d . . . . .
C30 C 0.7608(4) 0.1470(4) 0.2026(3) 0.0371(17) Uani 1 1 d . . . . .
H30A H 0.721654 0.159624 0.223397 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.772364 0.092540 0.207268 0.056 Uiso 1 1 calc GR . . . .
H30C H 0.737738 0.160547 0.154188 0.056 Uiso 1 1 calc GR . . . .
C51 C 0.8273(4) 0.6042(4) 0.4079(3) 0.0362(16) Uani 1 1 d . . . . .
C47 C 0.9253(4) 0.5073(4) 0.4029(3) 0.0326(15) Uani 1 1 d . . . . .
C37 C 0.5408(4) 0.4959(4) 0.0973(3) 0.0430(18) Uani 1 1 d . . . . .
H37A H 0.569493 0.498977 0.146752 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.500004 0.536289 0.081889 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.580008 0.501670 0.075212 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.9089(4) 0.1503(4) 0.2836(3) 0.0431(18) Uani 1 1 d . . . . .
H24 H 0.903655 0.097650 0.290382 0.052 Uiso 1 1 calc R . . . .
C62 C 0.6431(5) 0.0331(4) 0.3257(4) 0.056(2) Uani 1 1 d . . . . .
H62A H 0.589520 0.020362 0.326154 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.683159 -0.004520 0.352244 0.084 Uiso 1 1 calc GR . . . .
H62C H 0.640068 0.033101 0.278636 0.084 Uiso 1 1 calc GR . . . .
C48 C 0.9649(4) 0.5636(4) 0.3798(3) 0.0396(18) Uani 1 1 d . . . . .
H48 H 1.011498 0.549760 0.370748 0.048 Uiso 1 1 calc R . . . .
C26 C 0.9901(4) 0.2634(5) 0.3076(3) 0.047(2) Uani 1 1 d . . . . .
H26 H 1.040448 0.288091 0.331606 0.057 Uiso 1 1 calc R . . . .
C39 C 0.5460(4) 0.2034(4) 0.0838(4) 0.0414(17) Uani 1 1 d . . . . .
H39A H 0.590054 0.206695 0.066781 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.508074 0.163135 0.059600 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.568982 0.192024 0.132647 0.062 Uiso 1 1 calc GR . . . .
C35 C 0.4111(4) 0.4170(5) 0.0507(4) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.381134 0.462923 0.044226 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3694(5) 0.3471(7) 0.0329(6) 0.093(3) Uani 1 1 d . . . . .
C13 C 0.6525(5) 0.6754(4) 0.1942(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.707793 0.695728 0.207615 0.076 Uiso 1 1 calc GR . . . .
H13B H 0.616437 0.714679 0.199718 0.076 Uiso 1 1 calc GR . . . .
H13C H 0.632642 0.659351 0.146468 0.076 Uiso 1 1 calc GR . . . .
C33 C 0.4141(4) 0.2791(5) 0.0441(4) 0.054(2) Uani 1 1 d . . . . .
H33 H 0.385796 0.232310 0.032697 0.065 Uiso 1 1 calc R . . . .
C49 C 0.9385(5) 0.6390(5) 0.3696(4) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.9840(5) 0.1863(6) 0.3182(4) 0.055(2) Uani 1 1 d . . . . .
C50 C 0.8691(5) 0.6588(4) 0.3841(4) 0.0459(18) Uani 1 1 d . . . . .
H50 H 0.850262 0.709645 0.377696 0.055 Uiso 1 1 calc R . . . .
C3 C 0.3078(5) 0.3784(5) 0.2823(5) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.3732(5) 0.3646(4) 0.2575(4) 0.0529(15) Uani 1 1 d D . . . .
C4 C 0.2268(5) 0.3869(6) 0.2359(5) 0.083(3) Uani 1 1 d . . . . .
H4 H 0.214027 0.383091 0.188348 0.100 Uiso 1 1 calc R . . . .
C29 C 1.0595(5) 0.1411(6) 0.3657(5) 0.088(3) Uani 1 1 d . . . . .
H29A H 1.073456 0.157520 0.412871 0.132 Uiso 1 1 calc GR . . . .
H29B H 1.105679 0.150447 0.352223 0.132 Uiso 1 1 calc GR . . . .
H29C H 1.046745 0.086789 0.361954 0.132 Uiso 1 1 calc GR . . . .
C5 C 0.1638(7) 0.4014(8) 0.2612(7) 0.117(5) Uani 1 1 d . . . . .
H5 H 0.108713 0.405157 0.230528 0.141 Uiso 1 1 calc R . . . .
C6 C 0.1848(7) 0.4102(7) 0.3336(6) 0.096(4) Uani 1 1 d . . . . .
H6 H 0.143693 0.419471 0.351086 0.115 Uiso 1 1 calc R . . . .
C53 C 0.9848(6) 0.7007(5) 0.3467(5) 0.075(3) Uani 1 1 d . . . . .
H53A H 1.016452 0.732272 0.385803 0.112 Uiso 1 1 calc GR . . . .
H53B H 0.945634 0.732504 0.311546 0.112 Uiso 1 1 calc GR . . . .
H53C H 1.021691 0.676458 0.328197 0.112 Uiso 1 1 calc GR . . . .
C8 C 0.3261(6) 0.3905(7) 0.3543(6) 0.101(4) Uani 1 1 d . . . . .
H8 H 0.381019 0.388231 0.385526 0.121 Uiso 1 1 calc R . . . .
C38 C 0.2744(5) 0.3470(6) 0.0039(6) 0.093(3) Uani 1 1 d . . . . .
H38A H 0.255334 0.340380 0.041200 0.139 Uiso 1 1 calc GR . . . .
H38B H 0.254089 0.305223 -0.028651 0.139 Uiso 1 1 calc GR . . . .
H38C H 0.254110 0.395241 -0.019196 0.139 Uiso 1 1 calc GR . . . .
C7 C 0.2672(7) 0.4047(8) 0.3777(6) 0.114(5) Uani 1 1 d . . . . .
H7 H 0.281348 0.411192 0.425203 0.136 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 P1 2.2970(15) . ?
Au1 C1 2.154(6) . ?
P2 P1 2.206(2) . ?
P2 C9 1.837(6) . ?
P2 C40 1.861(6) . ?
P1 C16 1.869(5) . ?
N2 C9 1.362(7) . ?
N2 C15 1.463(7) . ?
N2 C11 1.375(8) . ?
N1 C9 1.334(7) . ?
N1 C10 1.407(8) . ?
N1 C14 1.468(7) . ?
C16 C17 1.428(8) . ?
C16 C21 1.402(8) . ?
C55 C41 1.500(8) . ?
C55 C56 1.403(8) . ?
C55 C60 1.403(8) . ?
C41 C40 1.402(8) . ?
C41 C42 1.406(8) . ?
C56 C63 1.516(8) . ?
C56 C57 1.383(9) . ?
C17 C31 1.506(8) . ?
C17 C18 1.393(8) . ?
C21 C20 1.406(8) . ?
C21 C22 1.505(8) . ?
C40 C45 1.427(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(8) . ?
C60 C61 1.514(8) . ?
C60 C59 1.388(9) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.378(8) . ?
C1 C2 1.137(2) . ?
C22 C27 1.398(9) . ?
C22 C23 1.406(9) . ?
C31 C36 1.397(9) . ?
C31 C32 1.407(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C11 C12 1.495(9) . ?
C11 C10 1.352(9) . ?
C46 C45 1.496(8) . ?
C46 C51 1.388(9) . ?
C46 C47 1.431(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(9) . ?
C45 C44 1.385(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C27 1.506(10) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 H18 0.9300 . ?
C10 C13 1.479(9) . ?
C27 C26 1.395(10) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C54 C47 1.509(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.376(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C52 C51 1.509(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(9) . ?
C36 C37 1.493(10) . ?
C36 C35 1.411(9) . ?
C59 H59 0.9300 . ?
C59 C58 1.398(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C58 C62 1.510(9) . ?
C43 H43 0.9300 . ?
C23 C30 1.502(9) . ?
C23 C24 1.405(9) . ?
C32 C39 1.495(9) . ?
C32 C33 1.392(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C51 C50 1.392(9) . ?
C47 C48 1.379(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(11) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C48 H48 0.9300 . ?
C48 C49 1.371(10) . ?
C26 H26 0.9300 . ?
C26 C25 1.361(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.385(12) . ?
C34 C33 1.379(12) . ?
C34 C38 1.528(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C33 H33 0.9300 . ?
C49 C50 1.392(10) . ?
C49 C53 1.519(10) . ?
C25 C29 1.524(11) . ?
C50 H50 0.9300 . ?
C3 C2 1.436(9) . ?
C3 C4 1.380(11) . ?
C3 C8 1.424(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(12) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.418(15) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(14) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.313(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C7 H7 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
C1 Au1 P1 171.48(19) . . ?
C9 P2 P1 106.72(19) . . ?
C9 P2 C40 97.7(3) . . ?
C40 P2 P1 113.1(2) . . ?
P2 P1 Au1 108.43(7) . . ?
C16 P1 Au1 111.74(18) . . ?
C16 P1 P2 94.44(18) . . ?
C9 N2 C15 126.1(5) . . ?
C9 N2 C11 110.2(5) . . ?
C11 N2 C15 123.6(5) . . ?
C9 N1 C10 110.9(5) . . ?
C9 N1 C14 125.3(5) . . ?
C10 N1 C14 123.8(5) . . ?
C17 C16 P1 122.5(4) . . ?
C21 C16 P1 119.6(4) . . ?
C21 C16 C17 117.8(5) . . ?
C56 C55 C41 122.3(5) . . ?
C56 C55 C60 119.0(6) . . ?
C60 C55 C41 118.3(5) . . ?
C40 C41 C55 124.5(5) . . ?
C40 C41 C42 119.7(5) . . ?
C42 C41 C55 115.7(5) . . ?
C55 C56 C63 123.1(6) . . ?
C57 C56 C55 118.6(6) . . ?
C57 C56 C63 118.2(6) . . ?
N2 C9 P2 132.0(4) . . ?
N1 C9 P2 122.3(4) . . ?
N1 C9 N2 105.6(5) . . ?
C16 C17 C31 125.9(5) . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 C31 113.7(5) . . ?
C16 C21 C20 119.5(5) . . ?
C16 C21 C22 125.6(5) . . ?
C20 C21 C22 114.8(5) . . ?
C41 C40 P2 127.3(4) . . ?
C41 C40 C45 118.4(5) . . ?
C45 C40 P2 114.3(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 H20 119.0 . . ?
C55 C60 C61 120.8(6) . . ?
C59 C60 C55 120.3(6) . . ?
C59 C60 C61 119.0(6) . . ?
C56 C63 H63A 109.5 . . ?
C56 C63 H63B 109.5 . . ?
C56 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.6(5) . . ?
C18 C19 H19 120.7 . . ?
C2 C1 Au1 149.4(8) . . ?
C27 C22 C21 120.7(6) . . ?
C27 C22 C23 118.8(6) . . ?
C23 C22 C21 119.5(6) . . ?
C36 C31 C17 120.5(5) . . ?
C36 C31 C32 119.8(6) . . ?
C32 C31 C17 118.6(5) . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C11 C12 122.5(6) . . ?
C10 C11 N2 107.7(5) . . ?
C10 C11 C12 129.7(6) . . ?
C51 C46 C45 123.0(5) . . ?
C51 C46 C47 118.3(6) . . ?
C47 C46 C45 118.2(6) . . ?
C56 C57 H57 118.4 . . ?
C58 C57 C56 123.1(6) . . ?
C58 C57 H57 118.4 . . ?
C40 C45 C46 123.9(5) . . ?
C44 C45 C40 119.1(5) . . ?
C44 C45 C46 116.8(5) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.3 . . ?
N1 C10 C13 122.3(6) . . ?
C11 C10 N1 105.5(5) . . ?
C11 C10 C13 132.2(6) . . ?
C22 C27 C28 121.6(6) . . ?
C26 C27 C22 119.0(7) . . ?
C26 C27 C28 119.4(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C54 H54A 109.5 . . ?
C47 C54 H54B 109.5 . . ?
C47 C54 H54C 109.5 . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 122.0(6) . . ?
C43 C44 H44 119.0 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C31 C36 C37 122.2(6) . . ?
C31 C36 C35 119.5(6) . . ?
C35 C36 C37 118.3(6) . . ?
C60 C59 H59 119.7 . . ?
C60 C59 C58 120.6(6) . . ?
C58 C59 H59 119.7 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C57 C58 C59 118.1(6) . . ?
C57 C58 C62 122.8(7) . . ?
C59 C58 C62 119.1(7) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 C44 119.1(6) . . ?
C42 C43 H43 120.4 . . ?
C22 C23 C30 123.0(6) . . ?
C24 C23 C22 119.5(7) . . ?
C24 C23 C30 117.5(6) . . ?
C31 C32 C39 121.6(6) . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 C39 119.3(6) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C46 C51 C52 122.4(6) . . ?
C46 C51 C50 120.2(6) . . ?
C50 C51 C52 117.4(6) . . ?
C46 C47 C54 121.2(5) . . ?
C48 C47 C46 119.1(6) . . ?
C48 C47 C54 119.6(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.8(7) . . ?
C49 C48 H48 118.6 . . ?
C27 C26 H26 118.5 . . ?
C25 C26 C27 122.9(7) . . ?
C25 C26 H26 118.5 . . ?
C32 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
C32 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 C38 119.0(9) . . ?
C33 C34 C35 119.6(7) . . ?
C33 C34 C38 121.4(9) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C48 C49 C50 117.8(6) . . ?
C48 C49 C53 122.0(7) . . ?
C50 C49 C53 120.1(8) . . ?
C24 C25 C29 121.3(9) . . ?
C26 C25 C24 118.3(7) . . ?
C26 C25 C29 120.4(8) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.6(7) . . ?
C49 C50 H50 119.2 . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 C8 118.7(8) . . ?
C8 C3 C2 120.8(8) . . ?
C1 C2 C3 170.3(10) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(9) . . ?
C5 C4 H4 120.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(10) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.8(9) . . ?
C7 C6 H6 120.6 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.6(10) . . ?
C7 C8 H8 119.2 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.7(11) . . ?
C8 C7 H7 119.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 282.1 39.5 ?
2 0.000 0.500 1.000 282.1 39.5 ?
3 0.192 0.240 0.331 13.0 1.6 ?
4 0.192 0.260 0.831 13.0 1.6 ?
5 0.500 0.500 0.500 112.0 6.5 ?
6 0.500 1.000 0.000 112.0 6.5 ?
7 0.808 0.740 0.169 13.0 1.5 ?
8 0.808 0.760 0.669 13.0 1.5 ?

_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 1.114
_oxdiff_exptl_absorpt_empirical_full_min 0.905
####################################################################### 
# 
# 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_aj0737
_database_code_depnum_ccdc_archive 'CCDC 1989686'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H69 Au N4 O2 P2'
_chemical_formula_sum            'C59 H69 Au N4 O2 P2'
_chemical_formula_weight         1125.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H60 N4 O P2 Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   18.5661(6)
_cell_length_b                   16.4929(5)
_cell_length_c                   18.7879(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.411(4)
_cell_angle_gamma                90
_cell_volume                     5426.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24944
_cell_measurement_temperature    119.97(10)
_cell_measurement_theta_max      28.6120
_cell_measurement_theta_min      2.7110
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    2.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73725
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.001
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  36.00   0.50   35.00    --    7.10  46.00  23.00   82
  2  ω    -45.00 -19.00   0.50   35.00    --    7.10 -46.00-125.00   52
  3  ω    -60.00 -35.00   0.50   35.00    --   -7.50 -46.00-125.00   50
  4  ω     13.00  39.00   0.50   35.00    --   -7.50  46.00  23.00   52
  5  ω     51.00  87.00   0.50   35.00    --    7.10  77.00-150.00   72
  6  ω     55.00  96.00   0.50   35.00    --    7.10  77.00 -30.00   82
  7  ω     51.00  76.00   0.50   35.00    --    7.10  77.00 -60.00   50
  8  ω     60.00  95.00   0.50   35.00    --    7.10  77.00 -90.00   70
  9  ω    -76.00  27.00   0.50   35.00    --   -7.50 -77.00 120.00  206
 10  ω    -55.00 -17.00   0.50   35.00    --   -7.50 -77.00 150.00   76
 11  ω    -24.00   2.00   0.50   35.00    --   -7.50 -82.00-180.00   52
 12  ω    -11.00  34.00   0.50   35.00    --   -7.50 -82.00-150.00   90
 13  ω    -56.00 -28.00   0.50   35.00    --   -7.50 -82.00-150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0345432000
_diffrn_orient_matrix_UB_12      -0.0154657000
_diffrn_orient_matrix_UB_13      0.0256238000
_diffrn_orient_matrix_UB_21      0.0207589000
_diffrn_orient_matrix_UB_22      0.0189624000
_diffrn_orient_matrix_UB_23      -0.0210031000
_diffrn_orient_matrix_UB_31      0.0040193000
_diffrn_orient_matrix_UB_32      0.0353730000
_diffrn_orient_matrix_UB_33      0.0224732000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9359
_reflns_number_total             12845
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.071
_refine_diff_density_min         -2.264
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         12845
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      1.045
_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)+(0.0756P)²+25.1917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C58
 1.54 with sigma of 0.002
 O1-C57
 1.28 with sigma of 0.002
 O2-C57
 1.4 with sigma of 0.002
 N3-N4
 1.45 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C57) = Uanis(C56)
Uanis(O2) = Uanis(C57)
Uanis(C56) = Uanis(N4) = Uanis(N3)
Uanis(O1) = Uanis(C57)
Uanis(C58) = Uanis(O2)
Uanis(C59) = Uanis(C58)
4. Rigid body (RIGU) restrains
 C58, O2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B)
5.b Aromatic/amide H refined with riding coordinates:
 C36(H36), C35(H35), C34(H34), C16(H16), C27(H27), C10(H10), C25(H25),
 C18(H18), C40(H40), C42(H42), N3(H3), C12(H12), C49(H49), C11(H11), C51(H51),
 C56(H56)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C53(H53A,H53B,H53C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C),
 C55(H55A,H55B,H55C), C46(H46A,H46B,H46C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C20(H20A,H20B,H20C), C31(H31A,H31B,H31C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C21(H21A,H21B,H21C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C54(H54A,
 H54B,H54C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.67267(2) 0.56409(2) 0.75167(2) 0.03630(11) Uani 1 1 d . U . . .
P1 P 0.78417(9) 0.53696(9) 0.73235(9) 0.0255(3) Uani 1 1 d . U . . .
P2 P 0.77362(9) 0.42603(9) 0.66299(9) 0.0232(3) Uani 1 1 d . U . . .
N1 N 0.7320(3) 0.2898(3) 0.7280(3) 0.0322(12) Uani 1 1 d . U . . .
N2 N 0.6306(3) 0.3589(4) 0.6686(3) 0.0372(13) Uani 1 1 d . U . . .
C13 C 0.6915(4) 0.5159(4) 0.5259(4) 0.0323(14) Uani 1 1 d . U . . .
C37 C 0.8354(4) 0.4779(4) 0.8862(4) 0.0297(14) Uani 1 1 d . U . . .
C8 C 0.7146(4) 0.4410(4) 0.5615(4) 0.0293(13) Uani 1 1 d . U . . .
C1 C 0.7073(4) 0.3582(4) 0.6878(3) 0.0282(13) Uani 1 1 d . U . . .
C32 C 0.8523(3) 0.4902(3) 0.8197(4) 0.0269(13) Uani 1 1 d . U . . .
C4 C 0.8115(4) 0.2658(4) 0.7643(4) 0.0348(15) Uani 1 1 d . U . . .
H4A H 0.830041 0.240027 0.727952 0.052 Uiso 1 1 calc GR . . . .
H4B H 0.814994 0.228715 0.804662 0.052 Uiso 1 1 calc GR . . . .
H4C H 0.841872 0.312999 0.784156 0.052 Uiso 1 1 calc GR . . . .
C14 C 0.7197(4) 0.5975(4) 0.5608(4) 0.0328(14) Uani 1 1 d . U . . .
C38 C 0.7668(4) 0.5089(4) 0.9043(4) 0.0342(15) Uani 1 1 d . U . . .
C9 C 0.6942(4) 0.3686(4) 0.5195(4) 0.0319(14) Uani 1 1 d . U . . .
C33 C 0.9275(3) 0.4720(3) 0.8205(4) 0.0274(13) Uani 1 1 d . U . . .
C53 C 0.9498(4) 0.6455(4) 0.7989(5) 0.0431(18) Uani 1 1 d . U . . .
H53A H 0.896637 0.657334 0.774720 0.065 Uiso 1 1 calc GR . . . .
H53B H 0.979340 0.693703 0.800654 0.065 Uiso 1 1 calc GR . . . .
H53C H 0.958001 0.626630 0.849323 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.6713(4) 0.6540(4) 0.5775(4) 0.0368(16) Uani 1 1 d . U . . .
C7 C 0.5795(4) 0.4213(5) 0.6262(5) 0.0420(19) Uani 1 1 d . U . . .
H7A H 0.604756 0.472938 0.636669 0.063 Uiso 1 1 calc GR . . . .
H7B H 0.534545 0.422625 0.640618 0.063 Uiso 1 1 calc GR . . . .
H7C H 0.565434 0.409831 0.573255 0.063 Uiso 1 1 calc GR . . . .
C24 C 0.6781(4) 0.2231(4) 0.5541(4) 0.0339(15) Uani 1 1 d . U . . .
C23 C 0.7248(4) 0.2866(4) 0.5472(4) 0.0298(14) Uani 1 1 d . U . . .
C19 C 0.7956(4) 0.6198(4) 0.5688(4) 0.0364(16) Uani 1 1 d . U . . .
C26 C 0.7878(4) 0.1331(4) 0.5994(4) 0.0354(15) Uani 1 1 d . U . . .
C36 C 0.8877(4) 0.4374(4) 0.9474(4) 0.0397(17) Uani 1 1 d . U . . .
H36 H 0.875193 0.427090 0.990579 0.048 Uiso 1 1 calc R . . . .
C22 C 0.5871(4) 0.6364(5) 0.5642(4) 0.0451(19) Uani 1 1 d . U . . .
H22A H 0.573099 0.586151 0.537336 0.068 Uiso 1 1 calc GR . . . .
H22B H 0.556443 0.679473 0.535043 0.068 Uiso 1 1 calc GR . . . .
H22C H 0.578787 0.632492 0.611863 0.068 Uiso 1 1 calc GR . . . .
C35 C 0.9583(4) 0.4126(5) 0.9442(5) 0.0432(18) Uani 1 1 d . U . . .
H35 H 0.991257 0.382427 0.983396 0.052 Uiso 1 1 calc R . . . .
C34 C 0.9789(4) 0.4327(4) 0.8832(4) 0.0347(15) Uani 1 1 d . U . . .
H34 H 1.027672 0.420151 0.883128 0.042 Uiso 1 1 calc R . . . .
C55 C 0.9807(4) 0.3534(4) 0.7273(5) 0.0418(18) Uani 1 1 d . U . . .
H55A H 1.000238 0.337516 0.779428 0.063 Uiso 1 1 calc GR . . . .
H55B H 1.008510 0.325827 0.699697 0.063 Uiso 1 1 calc GR . . . .
H55C H 0.927599 0.339303 0.706823 0.063 Uiso 1 1 calc GR . . . .
C28 C 0.8033(4) 0.2709(4) 0.5594(4) 0.0307(14) Uani 1 1 d . U . . .
C46 C 0.7088(4) 0.3682(4) 0.8879(4) 0.0372(16) Uani 1 1 d . U . . .
H46A H 0.724005 0.363848 0.843943 0.056 Uiso 1 1 calc GR . . . .
H46B H 0.658220 0.346780 0.876914 0.056 Uiso 1 1 calc GR . . . .
H46C H 0.743693 0.337997 0.928579 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.7013(4) 0.7280(4) 0.6076(4) 0.0404(17) Uani 1 1 d . U . . .
H16 H 0.669861 0.764579 0.620980 0.049 Uiso 1 1 calc R . . . .
C39 C 0.7098(4) 0.4556(4) 0.9103(4) 0.0336(15) Uani 1 1 d . U . . .
C27 C 0.8331(4) 0.1945(4) 0.5857(4) 0.0330(14) Uani 1 1 d . U . . .
H27 H 0.884529 0.184402 0.594193 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8534(4) 0.3314(4) 0.5389(4) 0.0377(16) Uani 1 1 d . U . . .
H29A H 0.826102 0.354967 0.490783 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.898386 0.304637 0.536236 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.867864 0.373164 0.576555 0.057 Uiso 1 1 calc GR . . . .
C30 C 0.8202(5) 0.0503(4) 0.6271(5) 0.0448(19) Uani 1 1 d . U . . .
H30A H 0.803279 0.011935 0.586451 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.802908 0.033466 0.667601 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.874960 0.052855 0.644757 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.6436(4) 0.3733(5) 0.4445(4) 0.0417(18) Uani 1 1 d . U . . .
H10 H 0.628105 0.325927 0.416790 0.050 Uiso 1 1 calc R . . . .
C47 C 0.9602(3) 0.4988(4) 0.7613(4) 0.0291(14) Uani 1 1 d . U . . .
C20 C 0.8487(5) 0.5628(5) 0.5472(5) 0.0443(18) Uani 1 1 d . U . . .
H20A H 0.868856 0.523541 0.586541 0.067 Uiso 1 1 calc GR . . . .
H20B H 0.889966 0.593130 0.540150 0.067 Uiso 1 1 calc GR . . . .
H20C H 0.821052 0.535422 0.501067 0.067 Uiso 1 1 calc GR . . . .
C48 C 0.9896(4) 0.4425(4) 0.7213(5) 0.0370(17) Uani 1 1 d . U . . .
C25 C 0.7099(4) 0.1479(4) 0.5824(4) 0.0353(15) Uani 1 1 d . U . . .
H25 H 0.678628 0.107111 0.590063 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8219(4) 0.6951(4) 0.5982(4) 0.0402(17) Uani 1 1 d . U . . .
H18 H 0.872085 0.709328 0.604372 0.048 Uiso 1 1 calc R . . . .
C40 C 0.6523(4) 0.4854(5) 0.9353(4) 0.0379(16) Uani 1 1 d . U . . .
H40 H 0.614392 0.449851 0.938181 0.045 Uiso 1 1 calc R . . . .
C42 C 0.7066(4) 0.6166(5) 0.9509(4) 0.0456(19) Uani 1 1 d . U . . .
H42 H 0.705607 0.670845 0.964228 0.055 Uiso 1 1 calc R . . . .
N3 N 0.5748(7) 0.6088(9) 0.7565(8) 0.1284(17) Uani 1 1 d D U . . .
H3 H 0.569726 0.659930 0.747217 0.154 Uiso 1 1 calc R . . . .
C41 C 0.6488(4) 0.5654(5) 0.9562(5) 0.0436(18) Uani 1 1 d . U . . .
C3 C 0.6701(4) 0.2470(5) 0.7331(4) 0.0440(18) Uani 1 1 d . U . . .
C31 C 0.5917(4) 0.2282(5) 0.5279(5) 0.0421(18) Uani 1 1 d . U . . .
H31A H 0.576543 0.283179 0.531642 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.572699 0.193967 0.558953 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.571273 0.210529 0.476331 0.063 Uiso 1 1 calc GR . . . .
C52 C 0.9736(4) 0.5824(4) 0.7560(4) 0.0317(15) Uani 1 1 d . U . . .
C12 C 0.6424(5) 0.5168(5) 0.4511(4) 0.0429(18) Uani 1 1 d . U . . .
H12 H 0.626638 0.566389 0.427482 0.051 Uiso 1 1 calc R . . . .
C43 C 0.7654(4) 0.5901(5) 0.9265(4) 0.0419(18) Uani 1 1 d . U . . .
C44 C 0.8250(5) 0.6499(5) 0.9227(5) 0.049(2) Uani 1 1 d . U . . .
H44A H 0.874725 0.625815 0.943514 0.073 Uiso 1 1 calc GR . . . .
H44B H 0.822249 0.697432 0.951134 0.073 Uiso 1 1 calc GR . . . .
H44C H 0.816227 0.664547 0.871070 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.7761(4) 0.7500(4) 0.6187(5) 0.0434(18) Uani 1 1 d . U . . .
C49 C 1.0275(4) 0.4714(5) 0.6740(5) 0.0454(18) Uani 1 1 d . U . . .
H49 H 1.046426 0.433852 0.647751 0.054 Uiso 1 1 calc R . . . .
C50 C 1.0388(4) 0.5533(5) 0.6637(5) 0.049(2) Uani 1 1 d . U . . .
C11 C 0.6169(5) 0.4466(5) 0.4117(4) 0.047(2) Uani 1 1 d . U . . .
H11 H 0.581751 0.448640 0.363101 0.056 Uiso 1 1 calc R . . . .
C2 C 0.6068(5) 0.2885(5) 0.6956(5) 0.0469(19) Uani 1 1 d . U . . .
C51 C 1.0123(4) 0.6074(4) 0.7044(5) 0.0429(18) Uani 1 1 d . U . . .
H51 H 1.019502 0.662501 0.698680 0.051 Uiso 1 1 calc R . . . .
N4 N 0.5104(7) 0.5734(9) 0.7722(9) 0.1284(17) Uani 1 1 d D U . . .
C45 C 0.5849(5) 0.5950(7) 0.9800(7) 0.070(3) Uani 1 1 d . U . . .
H45A H 0.537478 0.587286 0.939671 0.105 Uiso 1 1 calc GR . . . .
H45B H 0.591869 0.651576 0.992281 0.105 Uiso 1 1 calc GR . . . .
H45C H 0.583829 0.565168 1.023589 0.105 Uiso 1 1 calc GR . . . .
C21 C 0.8064(5) 0.8318(5) 0.6517(6) 0.061(2) Uani 1 1 d . U . . .
H21A H 0.764403 0.867142 0.648602 0.092 Uiso 1 1 calc GR . . . .
H21B H 0.836449 0.854792 0.623933 0.092 Uiso 1 1 calc GR . . . .
H21C H 0.837566 0.825230 0.703596 0.092 Uiso 1 1 calc GR . . . .
C56 C 0.5151(10) 0.5029(13) 0.7745(10) 0.1284(17) Uani 1 1 d . U . . .
H56 H 0.556754 0.478916 0.765899 0.154 Uiso 1 1 calc R . . . .
C5 C 0.6787(6) 0.1666(6) 0.7726(5) 0.063(3) Uani 1 1 d . U . . .
H5A H 0.711791 0.132388 0.755937 0.095 Uiso 1 1 calc GR . . . .
H5B H 0.629584 0.141374 0.761026 0.095 Uiso 1 1 calc GR . . . .
H5C H 0.700372 0.174744 0.826123 0.095 Uiso 1 1 calc GR . . . .
C6 C 0.5250(5) 0.2705(7) 0.6822(7) 0.072(3) Uani 1 1 d . U . . .
H6A H 0.507274 0.302605 0.715646 0.108 Uiso 1 1 calc GR . . . .
H6B H 0.519231 0.214055 0.691367 0.108 Uiso 1 1 calc GR . . . .
H6C H 0.495714 0.283307 0.630860 0.108 Uiso 1 1 calc GR . . . .
C54 C 1.0791(6) 0.5806(6) 0.6103(7) 0.066(3) Uani 1 1 d . U . . .
H54A H 1.129208 0.557028 0.625100 0.099 Uiso 1 1 calc GR . . . .
H54B H 1.083346 0.638638 0.611696 0.099 Uiso 1 1 calc GR . . . .
H54C H 1.050464 0.563535 0.559953 0.099 Uiso 1 1 calc GR . . . .
O1 O 0.4644(6) 0.3797(7) 0.8027(7) 0.1284(17) Uani 1 1 d D U . . .
O2 O 0.3956(6) 0.4866(8) 0.7919(7) 0.1284(17) Uani 1 1 d D U . . .
C57 C 0.4646(7) 0.4557(7) 0.7887(11) 0.1284(17) Uani 1 1 d D U . . .
C58 C 0.3333(10) 0.4281(10) 0.7728(10) 0.1284(17) Uani 1 1 d D U . . .
H58A H 0.286486 0.458632 0.750881 0.154 Uiso 1 1 calc R . . . .
H58B H 0.331603 0.406160 0.820131 0.154 Uiso 1 1 calc R . . . .
C59 C 0.3292(9) 0.3552(10) 0.7203(9) 0.1284(17) Uani 1 1 d D U . . .
H59A H 0.365191 0.362726 0.694048 0.193 Uiso 1 1 calc GR . . . .
H59B H 0.278631 0.351103 0.684321 0.193 Uiso 1 1 calc GR . . . .
H59C H 0.341380 0.306377 0.749655 0.193 Uiso 1 1 calc GR . . . .


_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 2.2620(17) . ?
Au1 N3 1.991(13) . ?
P1 P2 2.217(2) . ?
P1 C32 1.873(6) . ?
P2 C8 1.873(6) . ?
P2 C1 1.834(7) . ?
N1 C1 1.350(8) . ?
N1 C4 1.461(9) . ?
N1 C3 1.379(9) . ?
N2 C1 1.349(8) . ?
N2 C7 1.445(10) . ?
N2 C2 1.395(10) . ?
C13 C8 1.402(9) . ?
C13 C14 1.514(10) . ?
C13 C12 1.397(9) . ?
C37 C32 1.401(10) . ?
C37 C38 1.511(10) . ?
C37 C36 1.404(9) . ?
C8 C9 1.412(9) . ?
C32 C33 1.423(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C14 C15 1.399(10) . ?
C14 C19 1.415(10) . ?
C38 C39 1.409(10) . ?
C38 C43 1.405(10) . ?
C9 C23 1.492(9) . ?
C9 C10 1.413(9) . ?
C33 C34 1.404(9) . ?
C33 C47 1.499(10) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C52 1.471(10) . ?
C15 C22 1.527(10) . ?
C15 C16 1.383(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C24 C23 1.393(10) . ?
C24 C25 1.401(10) . ?
C24 C31 1.514(9) . ?
C23 C28 1.422(9) . ?
C19 C20 1.512(10) . ?
C19 C18 1.381(10) . ?
C26 C27 1.395(10) . ?
C26 C30 1.513(9) . ?
C26 C25 1.394(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C34 1.363(11) . ?
C34 H34 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C48 1.488(9) . ?
C28 C27 1.398(9) . ?
C28 C29 1.498(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C46 C39 1.501(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(11) . ?
C39 C40 1.392(10) . ?
C27 H27 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.372(11) . ?
C47 C48 1.413(10) . ?
C47 C52 1.410(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C48 C49 1.389(11) . ?
C25 H25 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.382(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.394(12) . ?
C42 C43 1.388(11) . ?
N3 H3 0.8600 . ?
N3 N4 1.447(2) . ?
C41 C45 1.484(12) . ?
C3 C2 1.339(12) . ?
C3 C5 1.502(12) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C52 C51 1.446(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.372(11) . ?
C43 C44 1.502(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C17 C21 1.512(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(11) . ?
C50 C51 1.369(12) . ?
C50 C54 1.506(13) . ?
C11 H11 0.9300 . ?
C2 C6 1.485(11) . ?
C51 H51 0.9300 . ?
N4 C56 1.17(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C56 H56 0.9300 . ?
C56 C57 1.31(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O1 C57 1.281(2) . ?
O2 C57 1.399(2) . ?
O2 C58 1.456(18) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.542(2) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 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
N3 Au1 P1 168.1(4) . . ?
P2 P1 Au1 110.54(8) . . ?
C32 P1 Au1 109.2(2) . . ?
C32 P1 P2 94.4(2) . . ?
C8 P2 P1 113.4(2) . . ?
C1 P2 P1 106.8(2) . . ?
C1 P2 C8 97.1(3) . . ?
C1 N1 C4 126.1(6) . . ?
C1 N1 C3 109.4(6) . . ?
C3 N1 C4 124.4(6) . . ?
C1 N2 C7 126.4(6) . . ?
C1 N2 C2 109.2(6) . . ?
C2 N2 C7 124.4(6) . . ?
C8 C13 C14 124.7(6) . . ?
C12 C13 C8 119.0(6) . . ?
C12 C13 C14 116.2(6) . . ?
C32 C37 C38 127.4(6) . . ?
C32 C37 C36 120.0(7) . . ?
C36 C37 C38 112.5(6) . . ?
C13 C8 P2 125.8(5) . . ?
C13 C8 C9 119.6(6) . . ?
C9 C8 P2 114.5(5) . . ?
N1 C1 P2 121.4(5) . . ?
N2 C1 P2 131.7(5) . . ?
N2 C1 N1 106.7(6) . . ?
C37 C32 P1 123.7(5) . . ?
C37 C32 C33 118.1(6) . . ?
C33 C32 P1 118.1(5) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 C19 119.7(7) . . ?
C19 C14 C13 117.7(6) . . ?
C39 C38 C37 121.2(6) . . ?
C43 C38 C37 119.3(7) . . ?
C43 C38 C39 118.8(7) . . ?
C8 C9 C23 124.9(6) . . ?
C8 C9 C10 118.5(6) . . ?
C10 C9 C23 116.6(6) . . ?
C32 C33 C47 124.6(5) . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 C47 115.4(6) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
C14 C15 C22 122.4(7) . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 C22 119.1(7) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 C31 123.5(6) . . ?
C25 C24 C31 116.1(6) . . ?
C24 C23 C9 122.5(6) . . ?
C24 C23 C28 119.0(6) . . ?
C28 C23 C9 118.1(6) . . ?
C14 C19 C20 121.7(7) . . ?
C18 C19 C14 118.8(7) . . ?
C18 C19 C20 119.5(7) . . ?
C27 C26 C30 121.6(7) . . ?
C25 C26 C27 118.3(6) . . ?
C25 C26 C30 120.0(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(7) . . ?
C35 C34 H34 119.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
C23 C28 C29 121.9(6) . . ?
C27 C28 C23 119.0(6) . . ?
C27 C28 C29 118.9(6) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.7(7) . . ?
C17 C16 H16 118.6 . . ?
C38 C39 C46 121.1(6) . . ?
C40 C39 C38 119.3(7) . . ?
C40 C39 C46 119.6(7) . . ?
C26 C27 C28 121.9(6) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(7) . . ?
C11 C10 H10 119.4 . . ?
C48 C47 C33 121.6(6) . . ?
C52 C47 C33 117.7(6) . . ?
C52 C47 C48 119.8(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C47 C48 C55 122.4(7) . . ?
C49 C48 C55 118.7(7) . . ?
C49 C48 C47 118.8(6) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.5 . . ?
C19 C18 H18 118.9 . . ?
C19 C18 C17 122.2(7) . . ?
C17 C18 H18 118.9 . . ?
C39 C40 H40 118.5 . . ?
C41 C40 C39 123.0(7) . . ?
C41 C40 H40 118.5 . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C43 C42 C41 122.7(7) . . ?
Au1 N3 H3 113.2 . . ?
N4 N3 Au1 133.6(12) . . ?
N4 N3 H3 113.2 . . ?
C40 C41 C42 116.7(7) . . ?
C40 C41 C45 121.0(8) . . ?
C42 C41 C45 122.2(8) . . ?
N1 C3 C5 122.1(7) . . ?
C2 C3 N1 107.8(7) . . ?
C2 C3 C5 130.0(7) . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C47 C52 C53 124.2(7) . . ?
C47 C52 C51 117.7(6) . . ?
C51 C52 C53 118.2(6) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.7(7) . . ?
C11 C12 H12 119.1 . . ?
C38 C43 C44 121.6(7) . . ?
C42 C43 C38 119.6(8) . . ?
C42 C43 C44 118.8(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C17 C21 120.9(7) . . ?
C18 C17 C16 117.8(7) . . ?
C18 C17 C21 121.3(7) . . ?
C48 C49 H49 118.2 . . ?
C48 C49 C50 123.7(8) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C54 121.0(8) . . ?
C51 C50 C49 117.1(8) . . ?
C51 C50 C54 121.9(8) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.5(7) . . ?
C12 C11 H11 120.2 . . ?
N2 C2 C6 122.2(8) . . ?
C3 C2 N2 106.8(7) . . ?
C3 C2 C6 130.9(9) . . ?
C52 C51 H51 118.6 . . ?
C50 C51 C52 122.7(7) . . ?
C50 C51 H51 118.6 . . ?
C56 N4 N3 110.7(15) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C56 H56 118.3 . . ?
N4 C56 C57 123.4(18) . . ?
C57 C56 H56 118.3 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 O2 C58 114.4(13) . . ?
C56 C57 O2 121.2(14) . . ?
O1 C57 C56 132.3(13) . . ?
O1 C57 O2 106.4(12) . . ?
O2 C58 H58A 106.7 . . ?
O2 C58 H58B 106.7 . . ?
O2 C58 C59 122.7(14) . . ?
H58A C58 H58B 106.6 . . ?
C59 C58 H58A 106.7 . . ?
C59 C58 H58B 106.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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 1.239
_oxdiff_exptl_absorpt_empirical_full_min 0.824
####################################################################### 
# 
# 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_aj0721-1
_database_code_depnum_ccdc_archive 'CCDC 1989689'
loop_
_audit_author_name
_audit_author_address
'HEMANT RAWAT'
;TATA INSTITUTE OF FUNDAMENTAL RESEARCH HYDERABAD
India
;
_audit_update_record             
;
2020-06-29 deposited with the CCDC.	2020-12-10 downloaded from the CCDC.
;
_audit_creation_date             2020-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C67 H73 Au N4 P2), 2(C6 H6)'
_chemical_formula_sum            'C146 H158 Au2 N8 P4'
_chemical_formula_weight         2542.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHPNAu
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.8644(2)
_cell_length_b                   21.3145(4)
_cell_length_c                   26.4459(6)
_cell_angle_alpha                80.844(2)
_cell_angle_beta                 81.813(2)
_cell_angle_gamma                86.997(2)
_cell_volume                     6532.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24650
_cell_measurement_temperature    120.02(10)
_cell_measurement_theta_max      28.6570
_cell_measurement_theta_min      2.2160
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    2.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            113322
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.023
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  46.00   0.50  124.61    --    7.10 -82.00 -90.00  162
  2  ω     50.00  77.00   0.50  124.61    --    7.10  77.00-120.00   54
  3  ω     51.00  95.00   0.50  124.61    --    7.10  77.00 -30.00   88
  4  ω    -26.00  35.00   0.50  124.61    --    7.10 -82.00-180.00  122
  5  ω    -34.00  64.00   0.50  124.61    --    7.10  38.00  90.00  196
  6  ω     67.00  95.00   0.50  124.61    --    7.10  77.00  60.00   56
  7  ω    -52.00  20.00   0.50  124.61    --   -7.50 -82.00 150.00  144
  8  ω    -28.00  34.00   0.50  124.61    --   -7.50 -82.00  30.00  124
  9  ω      7.00  75.00   0.50  124.61    --   -7.50 -19.00 -90.00  136
 10  ω    -93.00 -24.00   0.50  124.61    --   -7.50 -19.00 -90.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0033589000
_diffrn_orient_matrix_UB_12      0.0289058000
_diffrn_orient_matrix_UB_13      -0.0175600000
_diffrn_orient_matrix_UB_21      -0.0112114000
_diffrn_orient_matrix_UB_22      0.0173581000
_diffrn_orient_matrix_UB_23      0.0210279000
_diffrn_orient_matrix_UB_31      0.0592830000
_diffrn_orient_matrix_UB_32      0.0005990000
_diffrn_orient_matrix_UB_33      0.0011716000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22156
_reflns_number_total             30284
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1473
_refine_ls_number_reflns         30284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+3.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C101(H101), C35(H35), C12(H12), C11(H11), C36(H36), N8(H8), C92(H92),
 C25(H25), C40(H40), C109(H109), C10(H10), C102(H102), C103(H103), C27(H27),
 C77(H77), C144(H144), C107(H107), C42(H42), C34(H34), C118(H118), C49(H49),
 C143(H143), C146(H146), C83(H83), C142(H142), C57(H57), C18(H18), C60(H60),
 C116(H116), C51(H51), C16(H16), C85(H85), C133(H133), C61(H61), C79(H79),
 C125(H125), C124(H124), C145(H145), C67(H67), C134(H134), C141(H141), C66(H66),
  C94(H94), C78(H78), C65(H65), C63(H63), C58(H58), C59(H59), C131(H131),
 C128(H128), C64(H64), C132(H132), C135(H135), C130(H130), C139(H139),
 C137(H137), C136(H136), C138(H138), C140(H140), C126(H126), C127(H127)
2.b Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C31(H31A,H31B,H31C), C55(H55A,H55B,H55C), C46(H46A,H46B,
 H46C), C22(H22A,H22B,H22C), C98(H98A,H98B,H98C), C71(H71A,H71B,H71C),
 C120(H12A,H12B,H12C), C113(H11A,H11B,H11C), C6(H6A,H6B,H6C), C87(H87A,H87B,
 H87C), C122(H12D,H12E,H12F), C45(H45A,H45B,H45C), C7(H7A,H7B,H7C), C29(H29A,
 H29B,H29C), C5(H5A,H5B,H5C), C111(H11D,H11E,H11F), C4(H4A,H4B,H4C), C30(H30A,
 H30B,H30C), C89(H89A,H89B,H89C), C73(H73A,H73B,H73C), C44(H44A,H44B,H44C),
 C96(H96A,H96B,H96C), C54(H54A,H54B,H54C), C121(H12G,H12H,H12I), C72(H72A,H72B,
 H72C), C97(H97A,H97B,H97C), C112(H11G,H11H,H11I), C20(H20A,H20B,H20C),
 C53(H53A,H53B,H53C), C21(H21A,H21B,H21C), C88(H88A,H88B,H88C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.32894(2) 0.34886(2) 0.72353(2) 0.01601(4) Uani 1 1 d . . . . .
Au2 Au 0.72351(2) -0.12263(2) 0.83198(2) 0.01618(4) Uani 1 1 d . . . . .
P4 P 0.52648(7) -0.19896(4) 0.76369(4) 0.01391(19) Uani 1 1 d . . . . .
P1 P 0.26561(7) 0.36344(4) 0.64558(4) 0.01306(19) Uani 1 1 d . . . . .
P2 P 0.16208(7) 0.28571(4) 0.63322(3) 0.01282(19) Uani 1 1 d . . . . .
P3 P 0.62928(7) -0.11539(4) 0.76252(4) 0.01417(19) Uani 1 1 d . . . . .
N5 N 0.3566(2) -0.21910(13) 0.84951(11) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.4017(3) 0.33808(14) 0.79105(12) 0.0222(7) Uani 1 1 d . . . . .
N1 N 0.1006(2) 0.22244(13) 0.73946(11) 0.0158(6) Uani 1 1 d . . . . .
N4 N 0.3350(3) 0.30964(14) 0.83678(12) 0.0238(7) Uani 1 1 d . . . . .
H4 H 0.280155 0.330993 0.851724 0.029 Uiso 1 1 calc R . . . .
N6 N 0.5169(2) -0.25826(13) 0.87226(11) 0.0165(6) Uani 1 1 d . . . . .
N2 N -0.0388(2) 0.26966(13) 0.70354(11) 0.0154(6) Uani 1 1 d . . . . .
C9 C 0.3661(3) 0.20062(16) 0.62163(13) 0.0137(7) Uani 1 1 d . . . . .
N7 N 0.8248(3) -0.12638(14) 0.88969(12) 0.0216(7) Uani 1 1 d . . . . .
C101 C 0.3486(3) 0.00008(16) 0.73040(14) 0.0200(8) Uani 1 1 d . . . . .
H101 H 0.302894 0.007060 0.704126 0.024 Uiso 1 1 calc R . . . .
C99 C 0.5074(3) -0.05684(15) 0.76778(13) 0.0136(7) Uani 1 1 d . . . . .
C39 C 0.2781(3) 0.45382(16) 0.52334(14) 0.0184(8) Uani 1 1 d . . . . .
C76 C 0.5641(3) -0.32827(16) 0.76031(14) 0.0181(8) Uani 1 1 d . . . . .
C75 C 0.6198(3) -0.26941(16) 0.75137(13) 0.0164(8) Uani 1 1 d . . . . .
C32 C 0.1479(3) 0.42539(15) 0.64210(14) 0.0144(7) Uani 1 1 d . . . . .
C104 C 0.4851(3) -0.02081(16) 0.80872(14) 0.0161(8) Uani 1 1 d . . . . .
C35 C -0.0376(3) 0.51258(17) 0.63280(15) 0.0235(9) Uani 1 1 d . . . . .
H35 H -0.103210 0.538158 0.630663 0.028 Uiso 1 1 calc R . . . .
C68 C 0.4691(3) -0.22680(16) 0.83159(14) 0.0156(8) Uani 1 1 d . . . . .
C100 C 0.4414(3) -0.04220(15) 0.72670(13) 0.0156(7) Uani 1 1 d . . . . .
C12 C 0.2308(3) 0.10080(16) 0.61254(13) 0.0164(8) Uani 1 1 d . . . . .
H12 H 0.185803 0.067560 0.609376 0.020 Uiso 1 1 calc R . . . .
C38 C 0.1696(3) 0.42925(16) 0.54296(13) 0.0164(8) Uani 1 1 d . . . . .
C11 C 0.3471(3) 0.09022(16) 0.61197(13) 0.0181(8) Uani 1 1 d . . . . .
H11 H 0.379945 0.050104 0.609252 0.022 Uiso 1 1 calc R . . . .
C24 C 0.5104(3) 0.25442(16) 0.66048(14) 0.0157(8) Uani 1 1 d . . . . .
C3 C 0.0036(3) 0.21178(16) 0.77535(14) 0.0196(8) Uani 1 1 d . . . . .
C36 C 0.0160(3) 0.48770(16) 0.58984(14) 0.0195(8) Uani 1 1 d . . . . .
H36 H -0.011357 0.499178 0.558292 0.023 Uiso 1 1 calc R . . . .
C8 C 0.2469(3) 0.21057(15) 0.62477(13) 0.0125(7) Uani 1 1 d . . . . .
C81 C 0.8029(3) -0.21000(16) 0.70982(14) 0.0186(8) Uani 1 1 d . . . . .
N8 N 0.7840(3) -0.15483(14) 0.94020(12) 0.0244(7) Uani 1 1 d . . . . .
H8 H 0.749339 -0.132286 0.962232 0.029 Uiso 1 1 calc R . . . .
C23 C 0.4482(3) 0.25186(15) 0.61981(14) 0.0151(7) Uani 1 1 d . . . . .
C92 C 0.2696(3) -0.37583(17) 0.82880(17) 0.0274(9) Uani 1 1 d . . . . .
H92 H 0.236304 -0.393967 0.861479 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5845(3) 0.30454(16) 0.65688(15) 0.0195(8) Uani 1 1 d . . . . .
H25 H 0.622544 0.307549 0.684759 0.023 Uiso 1 1 calc R . . . .
C74 C 0.2704(3) -0.18660(19) 0.81958(15) 0.0278(9) Uani 1 1 d . . . . .
H74A H 0.303651 -0.151330 0.796000 0.042 Uiso 1 1 calc GR . . . .
H74B H 0.208692 -0.171419 0.842581 0.042 Uiso 1 1 calc GR . . . .
H74C H 0.242158 -0.215706 0.800481 0.042 Uiso 1 1 calc GR . . . .
C40 C 0.3299(3) 0.44279(16) 0.47466(14) 0.0208(8) Uani 1 1 d . . . . .
H40 H 0.401363 0.459126 0.462110 0.025 Uiso 1 1 calc R . . . .
C91 C 0.3875(3) -0.36760(16) 0.81997(15) 0.0220(8) Uani 1 1 d . . . . .
C33 C 0.1015(3) 0.45656(16) 0.68410(14) 0.0179(8) Uani 1 1 d . . . . .
C82 C 0.7831(3) -0.17649(16) 0.66113(14) 0.0190(8) Uani 1 1 d . . . . .
C109 C 0.5738(3) -0.04185(16) 0.94262(15) 0.0215(8) Uani 1 1 d . . . . .
H109 H 0.548114 -0.062037 0.975782 0.026 Uiso 1 1 calc R . . . .
C31 C 0.5037(3) 0.20440(17) 0.70853(14) 0.0207(8) Uani 1 1 d . . . . .
H31A H 0.446248 0.174753 0.707446 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.484644 0.224596 0.738715 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.576065 0.182240 0.709789 0.031 Uiso 1 1 calc GR . . . .
C86 C 0.8929(3) -0.19131(17) 0.73328(14) 0.0199(8) Uani 1 1 d . . . . .
C10 C 0.4131(3) 0.14001(16) 0.61548(13) 0.0154(8) Uani 1 1 d . . . . .
H10 H 0.491577 0.133345 0.613729 0.019 Uiso 1 1 calc R . . . .
C102 C 0.3230(3) 0.03184(17) 0.77218(15) 0.0223(8) Uani 1 1 d . . . . .
H102 H 0.258964 0.058853 0.774794 0.027 Uiso 1 1 calc R . . . .
C103 C 0.3929(3) 0.02320(17) 0.80995(15) 0.0221(8) Uani 1 1 d . . . . .
H103 H 0.378992 0.046974 0.836908 0.026 Uiso 1 1 calc R . . . .
C56 C 0.4905(3) 0.37306(16) 0.79852(15) 0.0222(9) Uani 1 1 d . . . . .
C55 C 0.3108(3) 0.52154(18) 0.69131(15) 0.0248(9) Uani 1 1 d . . . . .
H55A H 0.347400 0.491633 0.670209 0.037 Uiso 1 1 calc GR . . . .
H55B H 0.367481 0.545631 0.701561 0.037 Uiso 1 1 calc GR . . . .
H55C H 0.261194 0.549805 0.671971 0.037 Uiso 1 1 calc GR . . . .
C119 C 0.5660(3) -0.03538(16) 0.64080(14) 0.0185(8) Uani 1 1 d . . . . .
C80 C 0.7371(3) -0.26835(16) 0.73186(13) 0.0167(8) Uani 1 1 d . . . . .
C46 C 0.3411(3) 0.49258(17) 0.55283(14) 0.0231(9) Uani 1 1 d . . . . .
H46A H 0.287475 0.518177 0.572067 0.035 Uiso 1 1 calc GR . . . .
H46B H 0.393104 0.519612 0.528952 0.035 Uiso 1 1 calc GR . . . .
H46C H 0.382805 0.464551 0.576186 0.035 Uiso 1 1 calc GR . . . .
C69 C 0.3340(3) -0.24650(17) 0.90073(14) 0.0204(8) Uani 1 1 d . . . . .
C22 C -0.0019(3) 0.10083(18) 0.69874(15) 0.0285(9) Uani 1 1 d . . . . .
H22A H -0.004869 0.056381 0.696734 0.043 Uiso 1 1 calc GR . . . .
H22B H -0.057191 0.111306 0.726586 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.072792 0.110233 0.704831 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.5473(3) 0.34334(16) 0.57131(15) 0.0203(8) Uani 1 1 d . . . . .
H27 H 0.562100 0.371931 0.540875 0.024 Uiso 1 1 calc R . . . .
C77 C 0.6277(3) -0.38450(17) 0.75533(15) 0.0234(9) Uani 1 1 d . . . . .
H77 H 0.591145 -0.423094 0.762314 0.028 Uiso 1 1 calc R . . . .
C114 C 0.4715(3) -0.06250(16) 0.67430(13) 0.0172(8) Uani 1 1 d . . . . .
C115 C 0.3961(3) -0.09809(17) 0.65401(15) 0.0213(8) Uani 1 1 d . . . . .
C43 C 0.1147(3) 0.39704(16) 0.51105(14) 0.0169(8) Uani 1 1 d . . . . .
C144 C -0.2218(4) 0.1949(2) 0.93870(16) 0.0369(11) Uani 1 1 d . . . . .
H144 H -0.277441 0.165506 0.939380 0.044 Uiso 1 1 calc R . . . .
C98 C 0.4562(3) -0.40021(18) 0.86068(15) 0.0284(9) Uani 1 1 d . . . . .
H98A H 0.412476 -0.400694 0.894198 0.043 Uiso 1 1 calc GR . . . .
H98B H 0.524950 -0.377695 0.858983 0.043 Uiso 1 1 calc GR . . . .
H98C H 0.475012 -0.443064 0.854854 0.043 Uiso 1 1 calc GR . . . .
C1 C 0.0745(3) 0.25735(15) 0.69521(13) 0.0141(7) Uani 1 1 d . . . . .
C28 C 0.4704(3) 0.29561(16) 0.57348(14) 0.0164(8) Uani 1 1 d . . . . .
C105 C 0.5559(3) -0.02016(16) 0.85195(14) 0.0179(8) Uani 1 1 d . . . . .
C107 C 0.7038(3) 0.02694(17) 0.88550(15) 0.0226(9) Uani 1 1 d . . . . .
H107 H 0.766294 0.052970 0.879786 0.027 Uiso 1 1 calc R . . . .
C42 C 0.1718(3) 0.38671(16) 0.46315(14) 0.0211(8) Uani 1 1 d . . . . .
H42 H 0.135853 0.364093 0.443024 0.025 Uiso 1 1 calc R . . . .
C41 C 0.2791(3) 0.40857(17) 0.44438(14) 0.0209(8) Uani 1 1 d . . . . .
C71 C 0.6385(3) -0.27492(17) 0.87171(15) 0.0214(8) Uani 1 1 d . . . . .
H71A H 0.662423 -0.301175 0.845591 0.032 Uiso 1 1 calc GR . . . .
H71B H 0.651186 -0.297681 0.904871 0.032 Uiso 1 1 calc GR . . . .
H71C H 0.681413 -0.236827 0.864320 0.032 Uiso 1 1 calc GR . . . .
C52 C 0.0833(3) 0.42052(16) 0.78040(14) 0.0195(8) Uani 1 1 d . . . . .
C70 C 0.4343(3) -0.27068(17) 0.91536(14) 0.0226(8) Uani 1 1 d . . . . .
C120 C 0.6457(3) 0.00715(17) 0.65833(15) 0.0227(8) Uani 1 1 d . . . . .
H12A H 0.602030 0.037370 0.677055 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.691660 0.029318 0.628724 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.693960 -0.018170 0.680356 0.034 Uiso 1 1 calc GR . . . .
C47 C 0.1452(3) 0.45179(15) 0.73519(13) 0.0160(8) Uani 1 1 d . . . . .
C34 C 0.0074(3) 0.49897(17) 0.67856(15) 0.0222(8) Uani 1 1 d . . . . .
H34 H -0.025020 0.518263 0.706558 0.027 Uiso 1 1 calc R . . . .
C118 C 0.5852(3) -0.04599(17) 0.59007(14) 0.0235(9) Uani 1 1 d . . . . .
H118 H 0.648382 -0.028377 0.568626 0.028 Uiso 1 1 calc R . . . .
C26 C 0.6025(3) 0.34981(17) 0.61284(16) 0.0229(9) Uani 1 1 d . . . . .
C106 C 0.6494(3) 0.01945(16) 0.84382(14) 0.0196(8) Uani 1 1 d . . . . .
C49 C 0.2747(3) 0.48665(16) 0.78675(14) 0.0212(8) Uani 1 1 d . . . . .
H49 H 0.339089 0.508660 0.788867 0.025 Uiso 1 1 calc R . . . .
C113 C 0.6912(3) 0.05379(18) 0.79074(15) 0.0260(9) Uani 1 1 d . . . . .
H11A H 0.719478 0.023370 0.768493 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.751165 0.081346 0.792921 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.629468 0.078547 0.776945 0.039 Uiso 1 1 calc GR . . . .
C143 C -0.1209(4) 0.1758(2) 0.95828(16) 0.0351(10) Uani 1 1 d . . . . .
H143 H -0.107909 0.133281 0.971402 0.042 Uiso 1 1 calc R . . . .
C2 C -0.0851(3) 0.24225(17) 0.75247(14) 0.0193(8) Uani 1 1 d . . . . .
C146 C -0.1586(4) 0.3017(2) 0.91835(17) 0.0422(12) Uani 1 1 d . . . . .
H146 H -0.171200 0.344121 0.905047 0.051 Uiso 1 1 calc R . . . .
C117 C 0.5126(3) -0.08246(18) 0.56985(15) 0.0276(9) Uani 1 1 d . . . . .
C37 C 0.1102(3) 0.44573(15) 0.59304(14) 0.0152(7) Uani 1 1 d . . . . .
C14 C 0.0569(3) 0.16792(16) 0.61120(14) 0.0168(8) Uani 1 1 d . . . . .
C6 C -0.2073(3) 0.2484(2) 0.77308(15) 0.0290(9) Uani 1 1 d . . . . .
H6A H -0.227891 0.292474 0.773769 0.043 Uiso 1 1 calc GR . . . .
H6B H -0.220678 0.225265 0.807505 0.043 Uiso 1 1 calc GR . . . .
H6C H -0.252468 0.231546 0.751337 0.043 Uiso 1 1 calc GR . . . .
C19 C 0.0299(3) 0.19884(16) 0.56265(14) 0.0174(8) Uani 1 1 d . . . . .
C110 C 0.5178(3) -0.05103(16) 0.90207(14) 0.0182(8) Uani 1 1 d . . . . .
C83 C 0.8473(3) -0.12489(17) 0.63917(15) 0.0239(9) Uani 1 1 d . . . . .
H83 H 0.833470 -0.103293 0.607107 0.029 Uiso 1 1 calc R . . . .
C95 C 0.3677(3) -0.31551(16) 0.73300(15) 0.0210(8) Uani 1 1 d . . . . .
C142 C -0.0400(4) 0.2198(2) 0.95822(16) 0.0343(10) Uani 1 1 d . . . . .
H142 H 0.027322 0.207105 0.971648 0.041 Uiso 1 1 calc R . . . .
C87 C 0.9266(3) -0.22683(18) 0.78315(15) 0.0247(9) Uani 1 1 d . . . . .
H87A H 0.871784 -0.258646 0.797641 0.037 Uiso 1 1 calc GR . . . .
H87B H 0.928876 -0.197617 0.807099 0.037 Uiso 1 1 calc GR . . . .
H87C H 1.000410 -0.246833 0.776484 0.037 Uiso 1 1 calc GR . . . .
C122 C 0.2898(3) -0.12644(19) 0.68578(15) 0.0276(9) Uani 1 1 d . . . . .
H12D H 0.307820 -0.168128 0.702992 0.041 Uiso 1 1 calc GR . . . .
H12E H 0.233638 -0.129357 0.663530 0.041 Uiso 1 1 calc GR . . . .
H12F H 0.260325 -0.099869 0.711015 0.041 Uiso 1 1 calc GR . . . .
C15 C -0.0280(3) 0.13963(17) 0.64830(15) 0.0216(8) Uani 1 1 d . . . . .
C57 C 0.5227(3) 0.37524(18) 0.84754(17) 0.0302(10) Uani 1 1 d . . . . .
H57 H 0.482338 0.352754 0.876993 0.036 Uiso 1 1 calc R . . . .
C18 C -0.0836(3) 0.20266(17) 0.55431(16) 0.0235(9) Uani 1 1 d . . . . .
H18 H -0.102476 0.223474 0.522840 0.028 Uiso 1 1 calc R . . . .
C45 C 0.3396(3) 0.3967(2) 0.39231(16) 0.0342(10) Uani 1 1 d . . . . .
H45A H 0.361801 0.436432 0.371640 0.051 Uiso 1 1 calc GR . . . .
H45B H 0.289303 0.376093 0.375156 0.051 Uiso 1 1 calc GR . . . .
H45C H 0.406070 0.369909 0.397068 0.051 Uiso 1 1 calc GR . . . .
C90 C 0.4367(3) -0.33501(16) 0.77245(14) 0.0190(8) Uani 1 1 d . . . . .
C108 C 0.6686(3) -0.00278(17) 0.93504(15) 0.0229(9) Uani 1 1 d . . . . .
C93 C 0.2009(3) -0.35779(17) 0.79031(18) 0.0293(10) Uani 1 1 d . . . . .
C7 C -0.1043(3) 0.30809(19) 0.66635(15) 0.0260(9) Uani 1 1 d . . . . .
H7A H -0.068789 0.348184 0.654402 0.039 Uiso 1 1 calc GR . . . .
H7B H -0.180481 0.315202 0.682682 0.039 Uiso 1 1 calc GR . . . .
H7C H -0.106662 0.286129 0.637531 0.039 Uiso 1 1 calc GR . . . .
C62 C 0.3584(3) 0.24723(17) 0.85733(14) 0.0239(9) Uani 1 1 d . . . . .
C60 C 0.6474(3) 0.44202(18) 0.76132(18) 0.0319(10) Uani 1 1 d . . . . .
H60 H 0.689749 0.463908 0.732163 0.038 Uiso 1 1 calc R . . . .
C123 C 0.9195(3) -0.08980(16) 0.88569(15) 0.0215(8) Uani 1 1 d . . . . .
C29 C 0.4121(3) 0.29118(17) 0.52733(14) 0.0232(9) Uani 1 1 d . . . . .
H29A H 0.408120 0.247363 0.523456 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.454529 0.313792 0.496838 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.336504 0.309575 0.532217 0.035 Uiso 1 1 calc GR . . . .
C116 C 0.4197(3) -0.10764(18) 0.60244(15) 0.0261(9) Uani 1 1 d . . . . .
H116 H 0.370629 -0.131977 0.589676 0.031 Uiso 1 1 calc R . . . .
C51 C 0.1196(3) 0.42311(16) 0.82775(14) 0.0220(8) Uani 1 1 d . . . . .
H51 H 0.078310 0.402333 0.857728 0.026 Uiso 1 1 calc R . . . .
C13 C 0.1801(3) 0.15980(16) 0.61772(13) 0.0144(7) Uani 1 1 d . . . . .
C5 C 0.0037(3) 0.17225(19) 0.82714(15) 0.0306(10) Uani 1 1 d . . . . .
H5A H 0.029570 0.129711 0.822973 0.046 Uiso 1 1 calc GR . . . .
H5B H -0.072151 0.171469 0.845586 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.053658 0.190096 0.846242 0.046 Uiso 1 1 calc GR . . . .
C111 C 0.4181(3) -0.09464(18) 0.91167(15) 0.0275(9) Uani 1 1 d . . . . .
H11D H 0.407688 -0.114117 0.947266 0.041 Uiso 1 1 calc GR . . . .
H11E H 0.432768 -0.127002 0.889943 0.041 Uiso 1 1 calc GR . . . .
H11F H 0.350406 -0.070492 0.903910 0.041 Uiso 1 1 calc GR . . . .
C4 C 0.2153(3) 0.19927(16) 0.74846(14) 0.0200(8) Uani 1 1 d . . . . .
H4A H 0.216163 0.185217 0.784748 0.030 Uiso 1 1 calc GR . . . .
H4B H 0.267898 0.232949 0.736714 0.030 Uiso 1 1 calc GR . . . .
H4C H 0.237252 0.164424 0.729836 0.030 Uiso 1 1 calc GR . . . .
C16 C -0.1403(3) 0.14498(18) 0.63773(16) 0.0262(9) Uani 1 1 d . . . . .
H16 H -0.197381 0.126733 0.662707 0.031 Uiso 1 1 calc R . . . .
C85 C 0.9540(3) -0.13833(17) 0.70963(15) 0.0242(9) Uani 1 1 d . . . . .
H85 H 1.011838 -0.125552 0.725669 0.029 Uiso 1 1 calc R . . . .
C133 C 0.7456(4) -0.31705(19) 1.01049(15) 0.0311(10) Uani 1 1 d . . . . .
H133 H 0.698616 -0.338081 1.038548 0.037 Uiso 1 1 calc R . . . .
C61 C 0.5552(3) 0.40772(17) 0.75543(16) 0.0268(9) Uani 1 1 d . . . . .
H61 H 0.535916 0.407655 0.722558 0.032 Uiso 1 1 calc R . . . .
C79 C 0.7974(3) -0.32618(17) 0.72785(14) 0.0219(8) Uani 1 1 d . . . . .
H79 H 0.875351 -0.325754 0.716597 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6798(3) 0.40477(19) 0.60963(19) 0.0378(11) Uani 1 1 d . . . . .
H30A H 0.708098 0.403191 0.642079 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.637896 0.444095 0.602018 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.742613 0.401963 0.582769 0.057 Uiso 1 1 calc GR . . . .
C89 C 0.6935(3) -0.19771(18) 0.63290(15) 0.0270(9) Uani 1 1 d . . . . .
H89A H 0.697936 -0.243166 0.635321 0.040 Uiso 1 1 calc GR . . . .
H89B H 0.706187 -0.178721 0.597211 0.040 Uiso 1 1 calc GR . . . .
H89C H 0.619442 -0.184734 0.648201 0.040 Uiso 1 1 calc GR . . . .
C125 C 1.0543(3) -0.0182(2) 0.83150(17) 0.0387(11) Uani 1 1 d . . . . .
H125 H 1.081247 0.003162 0.798906 0.046 Uiso 1 1 calc R . . . .
C50 C 0.2158(3) 0.45582(16) 0.83173(14) 0.0211(8) Uani 1 1 d . . . . .
C124 C 0.9614(3) -0.05614(19) 0.83742(15) 0.0278(9) Uani 1 1 d . . . . .
H124 H 0.925920 -0.059422 0.808825 0.033 Uiso 1 1 calc R . . . .
C73 C 0.2172(3) -0.2470(2) 0.92991(16) 0.0347(10) Uani 1 1 d . . . . .
H73A H 0.187971 -0.204094 0.929730 0.052 Uiso 1 1 calc GR . . . .
H73B H 0.219608 -0.267066 0.964918 0.052 Uiso 1 1 calc GR . . . .
H73C H 0.168468 -0.270107 0.913903 0.052 Uiso 1 1 calc GR . . . .
C44 C -0.0048(3) 0.37386(18) 0.52730(15) 0.0248(9) Uani 1 1 d . . . . .
H44A H -0.009670 0.348522 0.560921 0.037 Uiso 1 1 calc GR . . . .
H44B H -0.023712 0.348645 0.502853 0.037 Uiso 1 1 calc GR . . . .
H44C H -0.057179 0.409663 0.528466 0.037 Uiso 1 1 calc GR . . . .
C96 C 0.4190(3) -0.28774(19) 0.67960(15) 0.0294(10) Uani 1 1 d . . . . .
H96A H 0.445636 -0.246089 0.680022 0.044 Uiso 1 1 calc GR . . . .
H96B H 0.362500 -0.284792 0.656630 0.044 Uiso 1 1 calc GR . . . .
H96C H 0.481726 -0.314521 0.667912 0.044 Uiso 1 1 calc GR . . . .
C145 C -0.2393(4) 0.2579(2) 0.91820(16) 0.0400(11) Uani 1 1 d . . . . .
H145 H -0.306007 0.270700 0.904256 0.048 Uiso 1 1 calc R . . . .
C67 C 0.4697(4) 0.22122(18) 0.85055(15) 0.0281(9) Uani 1 1 d . . . . .
H67 H 0.527706 0.244646 0.829843 0.034 Uiso 1 1 calc R . . . .
C84 C 0.9318(3) -0.10377(17) 0.66293(15) 0.0249(9) Uani 1 1 d . . . . .
C134 C 0.7300(3) -0.25246(18) 0.99547(15) 0.0250(9) Uani 1 1 d . . . . .
H134 H 0.671654 -0.230445 1.013314 0.030 Uiso 1 1 calc R . . . .
C48 C 0.2424(3) 0.48635(16) 0.73866(14) 0.0183(8) Uani 1 1 d . . . . .
C141 C -0.0588(4) 0.2826(2) 0.93825(16) 0.0385(11) Uani 1 1 d . . . . .
H141 H -0.003980 0.312313 0.938196 0.046 Uiso 1 1 calc R . . . .
C54 C 0.2517(4) 0.45659(18) 0.88394(15) 0.0315(10) Uani 1 1 d . . . . .
H54A H 0.333116 0.458629 0.880499 0.047 Uiso 1 1 calc GR . . . .
H54B H 0.227431 0.418590 0.906722 0.047 Uiso 1 1 calc GR . . . .
H54C H 0.217392 0.493049 0.897925 0.047 Uiso 1 1 calc GR . . . .
C66 C 0.4922(4) 0.16054(19) 0.87491(17) 0.0394(12) Uani 1 1 d . . . . .
H66 H 0.565918 0.143341 0.870283 0.047 Uiso 1 1 calc R . . . .
C121 C 0.5371(4) -0.0937(2) 0.51412(16) 0.0419(12) Uani 1 1 d . . . . .
H12G H 0.543507 -0.053538 0.491706 0.063 Uiso 1 1 calc GR . . . .
H12H H 0.476189 -0.116686 0.506155 0.063 Uiso 1 1 calc GR . . . .
H12I H 0.607293 -0.117895 0.509211 0.063 Uiso 1 1 calc GR . . . .
C72 C 0.4597(4) -0.3047(2) 0.96626(15) 0.0336(10) Uani 1 1 d . . . . .
H72A H 0.499205 -0.344297 0.961653 0.050 Uiso 1 1 calc GR . . . .
H72B H 0.389724 -0.312819 0.989048 0.050 Uiso 1 1 calc GR . . . .
H72C H 0.506529 -0.278982 0.980952 0.050 Uiso 1 1 calc GR . . . .
C129 C 0.8005(3) -0.21971(17) 0.95389(14) 0.0207(8) Uani 1 1 d . . . . .
C97 C 0.0783(3) -0.3773(2) 0.7983(2) 0.0462(13) Uani 1 1 d . . . . .
H97A H 0.075729 -0.422700 0.801206 0.069 Uiso 1 1 calc GR . . . .
H97B H 0.041645 -0.357655 0.769471 0.069 Uiso 1 1 calc GR . . . .
H97C H 0.039634 -0.364002 0.829467 0.069 Uiso 1 1 calc GR . . . .
C94 C 0.2511(3) -0.32750(17) 0.74322(17) 0.0291(10) Uani 1 1 d . . . . .
H94 H 0.205895 -0.314540 0.717243 0.035 Uiso 1 1 calc R . . . .
C78 C 0.7439(3) -0.38370(17) 0.74021(15) 0.0240(9) Uani 1 1 d . . . . .
H78 H 0.785842 -0.421563 0.738365 0.029 Uiso 1 1 calc R . . . .
C65 C 0.4079(5) 0.1249(2) 0.90590(17) 0.0468(14) Uani 1 1 d . . . . .
H65 H 0.424866 0.084713 0.923037 0.056 Uiso 1 1 calc R . . . .
C63 C 0.2729(4) 0.21054(19) 0.88730(15) 0.0309(10) Uani 1 1 d . . . . .
H63 H 0.198476 0.226830 0.891434 0.037 Uiso 1 1 calc R . . . .
C112 C 0.7306(3) 0.00519(19) 0.97988(15) 0.0300(10) Uani 1 1 d . . . . .
H11G H 0.678856 -0.001575 1.011511 0.045 Uiso 1 1 calc GR . . . .
H11H H 0.758981 0.047407 0.974722 0.045 Uiso 1 1 calc GR . . . .
H11I H 0.793018 -0.025209 0.981786 0.045 Uiso 1 1 calc GR . . . .
C17 C -0.1693(3) 0.17629(17) 0.59164(17) 0.0258(9) Uani 1 1 d . . . . .
C20 C 0.1208(3) 0.22326(17) 0.51956(14) 0.0220(8) Uani 1 1 d . . . . .
H20A H 0.151208 0.261087 0.527057 0.033 Uiso 1 1 calc GR . . . .
H20B H 0.088641 0.232836 0.487787 0.033 Uiso 1 1 calc GR . . . .
H20C H 0.180618 0.191463 0.516266 0.033 Uiso 1 1 calc GR . . . .
C53 C -0.0197(3) 0.38302(19) 0.77857(16) 0.0295(9) Uani 1 1 d . . . . .
H53A H -0.084137 0.411573 0.774187 0.044 Uiso 1 1 calc GR . . . .
H53B H -0.035472 0.354054 0.810273 0.044 Uiso 1 1 calc GR . . . .
H53C H -0.005319 0.359528 0.750094 0.044 Uiso 1 1 calc GR . . . .
C58 C 0.6146(4) 0.41085(19) 0.85196(19) 0.0360(11) Uani 1 1 d . . . . .
H58 H 0.634045 0.412013 0.884633 0.043 Uiso 1 1 calc R . . . .
C59 C 0.6778(4) 0.4444(2) 0.80959(19) 0.0388(12) Uani 1 1 d . . . . .
H59 H 0.739011 0.468059 0.813256 0.047 Uiso 1 1 calc R . . . .
C131 C 0.9026(4) -0.31851(19) 0.94287(16) 0.0319(10) Uani 1 1 d . . . . .
H131 H 0.960721 -0.340712 0.925069 0.038 Uiso 1 1 calc R . . . .
C128 C 0.9759(3) -0.0839(2) 0.92754(16) 0.0330(10) Uani 1 1 d . . . . .
H128 H 0.951824 -0.106681 0.959946 0.040 Uiso 1 1 calc R . . . .
C21 C -0.2905(3) 0.1796(2) 0.58018(19) 0.0386(11) Uani 1 1 d . . . . .
H21A H -0.309818 0.222331 0.565556 0.058 Uiso 1 1 calc GR . . . .
H21B H -0.340806 0.167308 0.611620 0.058 Uiso 1 1 calc GR . . . .
H21C H -0.298201 0.151384 0.556076 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.2982(5) 0.1497(2) 0.91112(17) 0.0455(13) Uani 1 1 d . . . . .
H64 H 0.240199 0.125261 0.930875 0.055 Uiso 1 1 calc R . . . .
C132 C 0.8315(4) -0.35064(19) 0.98372(16) 0.0346(10) Uani 1 1 d . . . . .
H132 H 0.841049 -0.394316 0.993177 0.042 Uiso 1 1 calc R . . . .
C135 C 0.1548(4) 0.6507(2) 0.58891(17) 0.0380(11) Uani 1 1 d . . . . .
H135 H 0.152558 0.607098 0.589196 0.046 Uiso 1 1 calc R . . . .
C88 C 1.0002(4) -0.04632(19) 0.63791(18) 0.0401(11) Uani 1 1 d . . . . .
H88A H 1.040415 -0.054082 0.605230 0.060 Uiso 1 1 calc GR . . . .
H88B H 1.053845 -0.038564 0.660014 0.060 Uiso 1 1 calc GR . . . .
H88C H 0.949811 -0.009861 0.632609 0.060 Uiso 1 1 calc GR . . . .
C130 C 0.8882(3) -0.25394(18) 0.92831(15) 0.0257(9) Uani 1 1 d . . . . .
H130 H 0.937478 -0.232891 0.901124 0.031 Uiso 1 1 calc R . . . .
C139 C 0.0677(4) 0.7459(2) 0.61376(19) 0.0424(12) Uani 1 1 d . . . . .
H139 H 0.006982 0.766706 0.631160 0.051 Uiso 1 1 calc R . . . .
C137 C 0.2500(4) 0.7483(3) 0.56251(19) 0.0495(13) Uani 1 1 d . . . . .
H137 H 0.312756 0.770860 0.545189 0.059 Uiso 1 1 calc R . . . .
C136 C 0.2466(4) 0.6833(2) 0.56332(19) 0.0459(13) Uani 1 1 d . . . . .
H136 H 0.307254 0.661902 0.546364 0.055 Uiso 1 1 calc R . . . .
C138 C 0.1592(4) 0.7793(2) 0.58766(19) 0.0471(13) Uani 1 1 d . . . . .
H138 H 0.160132 0.822999 0.586905 0.056 Uiso 1 1 calc R . . . .
C140 C 0.0660(4) 0.6815(2) 0.61409(18) 0.0399(11) Uani 1 1 d . . . . .
H140 H 0.003788 0.658729 0.631672 0.048 Uiso 1 1 calc R . . . .
C126 C 1.1085(4) -0.0115(3) 0.87366(19) 0.0517(14) Uani 1 1 d . . . . .
H126 H 1.170794 0.014430 0.869783 0.062 Uiso 1 1 calc R . . . .
C127 C 1.0671(4) -0.0444(2) 0.92118(18) 0.0473(13) Uani 1 1 d . . . . .
H127 H 1.101561 -0.039962 0.949823 0.057 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 P1 2.2635(9) . ?
Au1 N3 2.068(3) . ?
Au2 P3 2.2637(9) . ?
Au2 N7 2.062(3) . ?
P4 P3 2.2047(12) . ?
P4 C75 1.861(3) . ?
P4 C68 1.843(4) . ?
P1 P2 2.2048(12) . ?
P1 C32 1.872(3) . ?
P2 C8 1.873(3) . ?
P2 C1 1.843(4) . ?
P3 C99 1.864(3) . ?
N5 C68 1.361(4) . ?
N5 C74 1.461(4) . ?
N5 C69 1.382(5) . ?
N3 N4 1.415(4) . ?
N3 C56 1.375(4) . ?
N1 C3 1.387(5) . ?
N1 C1 1.349(4) . ?
N1 C4 1.462(4) . ?
N4 H4 0.8600 . ?
N4 C62 1.384(5) . ?
N6 C68 1.354(4) . ?
N6 C71 1.466(4) . ?
N6 C70 1.394(5) . ?
N2 C1 1.350(4) . ?
N2 C2 1.381(4) . ?
N2 C7 1.462(4) . ?
C9 C8 1.412(5) . ?
C9 C23 1.492(5) . ?
C9 C10 1.404(5) . ?
N7 N8 1.406(4) . ?
N7 C123 1.383(5) . ?
C101 H101 0.9300 . ?
C101 C100 1.389(5) . ?
C101 C102 1.376(5) . ?
C99 C104 1.412(5) . ?
C99 C100 1.414(5) . ?
C39 C38 1.412(5) . ?
C39 C40 1.395(5) . ?
C39 C46 1.511(5) . ?
C76 C75 1.419(5) . ?
C76 C77 1.397(5) . ?
C76 C90 1.510(5) . ?
C75 C80 1.414(5) . ?
C32 C33 1.415(5) . ?
C32 C37 1.427(5) . ?
C104 C103 1.403(5) . ?
C104 C105 1.514(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(5) . ?
C35 C34 1.375(5) . ?
C100 C114 1.506(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.385(5) . ?
C12 C13 1.383(5) . ?
C38 C43 1.413(5) . ?
C38 C37 1.493(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(5) . ?
C24 C23 1.397(5) . ?
C24 C25 1.402(5) . ?
C24 C31 1.519(5) . ?
C3 C2 1.371(5) . ?
C3 C5 1.490(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.399(5) . ?
C8 C13 1.425(5) . ?
C81 C82 1.414(5) . ?
C81 C86 1.413(5) . ?
C81 C80 1.496(5) . ?
N8 H8 0.8600 . ?
N8 C129 1.383(4) . ?
C23 C28 1.418(5) . ?
C92 H92 0.9300 . ?
C92 C91 1.400(5) . ?
C92 C93 1.388(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(5) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.381(5) . ?
C91 C98 1.503(5) . ?
C91 C90 1.399(5) . ?
C33 C47 1.502(5) . ?
C33 C34 1.408(5) . ?
C82 C83 1.373(5) . ?
C82 C89 1.508(5) . ?
C109 H109 0.9300 . ?
C109 C110 1.383(5) . ?
C109 C108 1.407(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C86 C87 1.507(5) . ?
C86 C85 1.387(5) . ?
C10 H10 0.9300 . ?
C102 H102 0.9300 . ?
C102 C103 1.372(5) . ?
C103 H103 0.9300 . ?
C56 C57 1.411(5) . ?
C56 C61 1.406(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C55 C48 1.505(5) . ?
C119 C114 1.413(5) . ?
C119 C120 1.509(5) . ?
C119 C118 1.381(5) . ?
C80 C79 1.404(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C69 C70 1.355(5) . ?
C69 C73 1.487(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C15 1.516(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.390(5) . ?
C27 C26 1.385(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.380(5) . ?
C114 C115 1.415(5) . ?
C115 C122 1.509(5) . ?
C115 C116 1.398(5) . ?
C43 C42 1.393(5) . ?
C43 C44 1.507(5) . ?
C144 H144 0.9300 . ?
C144 C143 1.388(6) . ?
C144 C145 1.383(6) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C28 C29 1.504(5) . ?
C105 C106 1.401(5) . ?
C105 C110 1.406(5) . ?
C107 H107 0.9300 . ?
C107 C106 1.388(5) . ?
C107 C108 1.378(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.376(5) . ?
C41 C45 1.512(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C52 C47 1.400(5) . ?
C52 C51 1.391(5) . ?
C52 C53 1.506(5) . ?
C70 C72 1.487(5) . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C47 C48 1.421(5) . ?
C34 H34 0.9300 . ?
C118 H118 0.9300 . ?
C118 C117 1.402(5) . ?
C26 C30 1.510(5) . ?
C106 C113 1.505(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.377(5) . ?
C49 C48 1.381(5) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C143 H143 0.9300 . ?
C143 C142 1.376(6) . ?
C2 C6 1.482(5) . ?
C146 H146 0.9300 . ?
C146 C145 1.372(6) . ?
C146 C141 1.380(6) . ?
C117 C116 1.375(6) . ?
C117 C121 1.515(5) . ?
C14 C19 1.418(5) . ?
C14 C15 1.391(5) . ?
C14 C13 1.494(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C19 C18 1.391(5) . ?
C19 C20 1.501(5) . ?
C110 C111 1.511(5) . ?
C83 H83 0.9300 . ?
C83 C84 1.386(5) . ?
C95 C90 1.414(5) . ?
C95 C96 1.497(6) . ?
C95 C94 1.400(5) . ?
C142 H142 0.9300 . ?
C142 C141 1.379(6) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C122 H12D 0.9600 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C15 C16 1.395(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.389(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.386(6) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C108 C112 1.517(5) . ?
C93 C97 1.510(5) . ?
C93 C94 1.377(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C62 C67 1.403(5) . ?
C62 C63 1.388(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.387(5) . ?
C60 C59 1.384(6) . ?
C123 C124 1.399(5) . ?
C123 C128 1.398(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C116 H116 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.394(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.373(6) . ?
C85 H85 0.9300 . ?
C85 C84 1.386(5) . ?
C133 H133 0.9300 . ?
C133 C134 1.381(5) . ?
C133 C132 1.390(6) . ?
C61 H61 0.9300 . ?
C79 H79 0.9300 . ?
C79 C78 1.381(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C125 H125 0.9300 . ?
C125 C124 1.377(5) . ?
C125 C126 1.394(6) . ?
C50 C54 1.504(5) . ?
C124 H124 0.9300 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C145 H145 0.9300 . ?
C67 H67 0.9300 . ?
C67 C66 1.381(5) . ?
C84 C88 1.513(5) . ?
C134 H134 0.9300 . ?
C134 C129 1.397(5) . ?
C141 H141 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C66 H66 0.9300 . ?
C66 C65 1.377(7) . ?
C121 H12G 0.9600 . ?
C121 H12H 0.9600 . ?
C121 H12I 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C129 C130 1.397(5) . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C94 H94 0.9300 . ?
C78 H78 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.375(7) . ?
C63 H63 0.9300 . ?
C63 C64 1.387(6) . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C17 C21 1.508(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.375(6) . ?
C59 H59 0.9300 . ?
C131 H131 0.9300 . ?
C131 C132 1.383(6) . ?
C131 C130 1.377(5) . ?
C128 H128 0.9300 . ?
C128 C127 1.380(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C64 H64 0.9300 . ?
C132 H132 0.9300 . ?
C135 H135 0.9300 . ?
C135 C136 1.359(7) . ?
C135 C140 1.360(6) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C130 H130 0.9300 . ?
C139 H139 0.9300 . ?
C139 C138 1.369(7) . ?
C139 C140 1.372(6) . ?
C137 H137 0.9300 . ?
C137 C136 1.386(7) . ?
C137 C138 1.377(7) . ?
C136 H136 0.9300 . ?
C138 H138 0.9300 . ?
C140 H140 0.9300 . ?
C126 H126 0.9300 . ?
C126 C127 1.376(6) . ?
C127 H127 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
N3 Au1 P1 174.58(9) . . ?
N7 Au2 P3 173.80(9) . . ?
C75 P4 P3 110.76(12) . . ?
C68 P4 P3 107.46(11) . . ?
C68 P4 C75 98.59(15) . . ?
P2 P1 Au1 114.25(4) . . ?
C32 P1 Au1 111.54(11) . . ?
C32 P1 P2 95.14(11) . . ?
C8 P2 P1 113.41(11) . . ?
C1 P2 P1 107.64(11) . . ?
C1 P2 C8 98.61(15) . . ?
P4 P3 Au2 113.14(4) . . ?
C99 P3 Au2 110.29(11) . . ?
C99 P3 P4 96.48(11) . . ?
C68 N5 C74 125.6(3) . . ?
C68 N5 C69 110.5(3) . . ?
C69 N5 C74 123.9(3) . . ?
N4 N3 Au1 117.0(2) . . ?
C56 N3 Au1 124.4(3) . . ?
C56 N3 N4 115.2(3) . . ?
C3 N1 C4 124.6(3) . . ?
C1 N1 C3 110.6(3) . . ?
C1 N1 C4 124.7(3) . . ?
N3 N4 H4 120.2 . . ?
C62 N4 N3 119.6(3) . . ?
C62 N4 H4 120.2 . . ?
C68 N6 C71 125.1(3) . . ?
C68 N6 C70 110.1(3) . . ?
C70 N6 C71 124.8(3) . . ?
C1 N2 C2 111.1(3) . . ?
C1 N2 C7 124.8(3) . . ?
C2 N2 C7 124.1(3) . . ?
C8 C9 C23 124.3(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 C23 116.6(3) . . ?
N8 N7 Au2 119.5(2) . . ?
C123 N7 Au2 123.8(2) . . ?
C123 N7 N8 114.9(3) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
C102 C101 C100 121.3(3) . . ?
C104 C99 P3 122.6(2) . . ?
C104 C99 C100 117.6(3) . . ?
C100 C99 P3 119.4(2) . . ?
C38 C39 C46 122.6(3) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 C46 118.0(3) . . ?
C75 C76 C90 124.3(3) . . ?
C77 C76 C75 119.8(3) . . ?
C77 C76 C90 115.8(3) . . ?
C76 C75 P4 115.4(3) . . ?
C80 C75 P4 125.9(3) . . ?
C80 C75 C76 118.7(3) . . ?
C33 C32 P1 123.7(3) . . ?
C33 C32 C37 118.5(3) . . ?
C37 C32 P1 117.6(2) . . ?
C99 C104 C105 127.1(3) . . ?
C103 C104 C99 119.8(3) . . ?
C103 C104 C105 113.0(3) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
N5 C68 P4 121.6(2) . . ?
N6 C68 P4 132.8(3) . . ?
N6 C68 N5 105.6(3) . . ?
C101 C100 C99 120.3(3) . . ?
C101 C100 C114 114.3(3) . . ?
C99 C100 C114 124.9(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(3) . . ?
C39 C38 C43 118.3(3) . . ?
C39 C38 C37 119.2(3) . . ?
C43 C38 C37 122.0(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H11 120.6 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 C31 123.1(3) . . ?
C25 C24 C31 117.7(3) . . ?
N1 C3 C5 123.5(3) . . ?
C2 C3 N1 106.5(3) . . ?
C2 C3 C5 130.0(3) . . ?
C35 C36 H36 119.3 . . ?
C35 C36 C37 121.3(3) . . ?
C37 C36 H36 119.3 . . ?
C9 C8 P2 127.9(2) . . ?
C9 C8 C13 118.3(3) . . ?
C13 C8 P2 113.7(2) . . ?
C82 C81 C80 119.0(3) . . ?
C86 C81 C82 118.6(3) . . ?
C86 C81 C80 122.0(3) . . ?
N7 N8 H8 120.5 . . ?
C129 N8 N7 118.9(3) . . ?
C129 N8 H8 120.5 . . ?
C24 C23 C9 121.9(3) . . ?
C24 C23 C28 119.5(3) . . ?
C28 C23 C9 118.4(3) . . ?
C91 C92 H92 119.0 . . ?
C93 C92 H92 119.0 . . ?
C93 C92 C91 122.1(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
N5 C74 H74A 109.5 . . ?
N5 C74 H74B 109.5 . . ?
N5 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.6(3) . . ?
C41 C40 H40 118.7 . . ?
C92 C91 C98 117.3(4) . . ?
C90 C91 C92 119.2(3) . . ?
C90 C91 C98 123.2(3) . . ?
C32 C33 C47 126.7(3) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 C47 114.2(3) . . ?
C81 C82 C89 120.5(3) . . ?
C83 C82 C81 119.6(3) . . ?
C83 C82 C89 119.9(3) . . ?
C110 C109 H109 119.1 . . ?
C110 C109 C108 121.8(3) . . ?
C108 C109 H109 119.1 . . ?
C24 C31 H31A 109.5 . . ?
C24 C31 H31B 109.5 . . ?
C24 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C81 C86 C87 122.8(3) . . ?
C85 C86 C81 119.2(3) . . ?
C85 C86 C87 118.1(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(3) . . ?
C11 C10 H10 118.9 . . ?
C101 C102 H102 120.4 . . ?
C103 C102 C101 119.2(3) . . ?
C103 C102 H102 120.4 . . ?
C104 C103 H103 119.3 . . ?
C102 C103 C104 121.3(3) . . ?
C102 C103 H103 119.3 . . ?
N3 C56 C57 123.5(4) . . ?
N3 C56 C61 119.2(3) . . ?
C61 C56 C57 117.3(3) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
C114 C119 C120 121.8(3) . . ?
C118 C119 C114 119.9(3) . . ?
C118 C119 C120 118.3(3) . . ?
C75 C80 C81 125.6(3) . . ?
C79 C80 C75 119.0(3) . . ?
C79 C80 C81 115.2(3) . . ?
C39 C46 H46A 109.5 . . ?
C39 C46 H46B 109.5 . . ?
C39 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C69 C73 122.2(3) . . ?
C70 C69 N5 106.9(3) . . ?
C70 C69 C73 130.9(4) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.3(3) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 121.0(3) . . ?
C78 C77 H77 119.5 . . ?
C119 C114 C100 118.9(3) . . ?
C119 C114 C115 118.5(3) . . ?
C115 C114 C100 121.5(3) . . ?
C114 C115 C122 122.7(3) . . ?
C116 C115 C114 119.3(3) . . ?
C116 C115 C122 117.9(3) . . ?
C38 C43 C44 121.7(3) . . ?
C42 C43 C38 119.4(3) . . ?
C42 C43 C44 118.9(3) . . ?
C143 C144 H144 120.2 . . ?
C145 C144 H144 120.2 . . ?
C145 C144 C143 119.7(4) . . ?
C91 C98 H98A 109.5 . . ?
C91 C98 H98B 109.5 . . ?
C91 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1 C1 P2 132.2(3) . . ?
N1 C1 N2 105.6(3) . . ?
N2 C1 P2 122.3(2) . . ?
C23 C28 C29 121.1(3) . . ?
C27 C28 C23 118.8(3) . . ?
C27 C28 C29 120.1(3) . . ?
C106 C105 C104 119.5(3) . . ?
C106 C105 C110 119.7(3) . . ?
C110 C105 C104 120.0(3) . . ?
C106 C107 H107 118.8 . . ?
C108 C107 H107 118.8 . . ?
C108 C107 C106 122.4(3) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 C43 122.7(3) . . ?
C41 C42 H42 118.6 . . ?
C40 C41 C45 120.6(4) . . ?
C42 C41 C40 117.5(3) . . ?
C42 C41 C45 121.8(3) . . ?
N6 C71 H71A 109.5 . . ?
N6 C71 H71B 109.5 . . ?
N6 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C47 C52 C53 121.3(3) . . ?
C51 C52 C47 119.1(3) . . ?
C51 C52 C53 119.6(3) . . ?
N6 C70 C72 123.3(3) . . ?
C69 C70 N6 106.9(3) . . ?
C69 C70 C72 129.8(4) . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C52 C47 C33 120.6(3) . . ?
C52 C47 C48 119.5(3) . . ?
C48 C47 C33 119.4(3) . . ?
C35 C34 C33 121.7(3) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C119 C118 H118 118.9 . . ?
C119 C118 C117 122.2(4) . . ?
C117 C118 H118 118.9 . . ?
C25 C26 C30 121.7(4) . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C30 120.3(4) . . ?
C105 C106 C113 120.9(3) . . ?
C107 C106 C105 119.2(3) . . ?
C107 C106 C113 119.9(3) . . ?
C50 C49 H49 118.5 . . ?
C50 C49 C48 122.9(3) . . ?
C48 C49 H49 118.5 . . ?
C106 C113 H11A 109.5 . . ?
C106 C113 H11B 109.5 . . ?
C106 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C144 C143 H143 120.1 . . ?
C142 C143 C144 119.9(4) . . ?
C142 C143 H143 120.1 . . ?
N2 C2 C6 123.6(3) . . ?
C3 C2 N2 106.2(3) . . ?
C3 C2 C6 130.2(3) . . ?
C145 C146 H146 120.0 . . ?
C145 C146 C141 120.0(4) . . ?
C141 C146 H146 120.0 . . ?
C118 C117 C121 120.7(4) . . ?
C116 C117 C118 117.6(4) . . ?
C116 C117 C121 121.8(4) . . ?
C32 C37 C38 124.6(3) . . ?
C36 C37 C32 119.2(3) . . ?
C36 C37 C38 116.1(3) . . ?
C19 C14 C13 117.3(3) . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 C13 122.0(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C19 C20 121.7(3) . . ?
C18 C19 C14 118.3(3) . . ?
C18 C19 C20 119.8(3) . . ?
C109 C110 C105 119.2(3) . . ?
C109 C110 C111 120.1(3) . . ?
C105 C110 C111 120.7(3) . . ?
C82 C83 H83 118.7 . . ?
C82 C83 C84 122.5(4) . . ?
C84 C83 H83 118.7 . . ?
C90 C95 C96 121.0(3) . . ?
C94 C95 C90 119.0(4) . . ?
C94 C95 C96 119.8(3) . . ?
C143 C142 H142 120.0 . . ?
C143 C142 C141 120.0(4) . . ?
C141 C142 H142 120.0 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C115 C122 H12D 109.5 . . ?
C115 C122 H12E 109.5 . . ?
C115 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C14 C15 C22 122.2(3) . . ?
C14 C15 C16 118.8(4) . . ?
C16 C15 C22 119.0(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.2(4) . . ?
C58 C57 H57 119.9 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C91 C90 C76 120.8(3) . . ?
C91 C90 C95 119.2(3) . . ?
C95 C90 C76 119.4(3) . . ?
C109 C108 C112 120.8(4) . . ?
C107 C108 C109 117.6(3) . . ?
C107 C108 C112 121.6(3) . . ?
C92 C93 C97 120.5(4) . . ?
C94 C93 C92 117.8(4) . . ?
C94 C93 C97 121.3(4) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C62 C67 120.7(4) . . ?
N4 C62 C63 120.2(4) . . ?
C63 C62 C67 119.0(4) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.5(4) . . ?
N7 C123 C124 118.9(3) . . ?
N7 C123 C128 123.6(3) . . ?
C128 C123 C124 117.5(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C115 C116 H116 118.7 . . ?
C117 C116 C115 122.5(4) . . ?
C117 C116 H116 118.7 . . ?
C52 C51 H51 118.9 . . ?
C52 C51 C50 122.1(4) . . ?
C50 C51 H51 118.9 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 C14 116.6(3) . . ?
C8 C13 C14 123.1(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(4) . . ?
C17 C16 H16 118.9 . . ?
C86 C85 H85 118.8 . . ?
C84 C85 C86 122.3(4) . . ?
C84 C85 H85 118.8 . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C132 120.1(4) . . ?
C132 C133 H133 120.0 . . ?
C56 C61 H61 119.6 . . ?
C60 C61 C56 120.8(4) . . ?
C60 C61 H61 119.6 . . ?
C80 C79 H79 119.2 . . ?
C78 C79 C80 121.6(3) . . ?
C78 C79 H79 119.2 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C82 C89 H89A 109.5 . . ?
C82 C89 H89B 109.5 . . ?
C82 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C124 C125 H125 119.5 . . ?
C124 C125 C126 120.9(4) . . ?
C126 C125 H125 119.5 . . ?
C49 C50 C51 117.7(3) . . ?
C49 C50 C54 122.5(3) . . ?
C51 C50 C54 119.8(4) . . ?
C123 C124 H124 119.4 . . ?
C125 C124 C123 121.2(4) . . ?
C125 C124 H124 119.4 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C144 C145 H145 119.9 . . ?
C146 C145 C144 120.2(4) . . ?
C146 C145 H145 119.9 . . ?
C62 C67 H67 120.3 . . ?
C66 C67 C62 119.4(4) . . ?
C66 C67 H67 120.3 . . ?
C83 C84 C85 117.6(4) . . ?
C83 C84 C88 121.2(4) . . ?
C85 C84 C88 121.1(4) . . ?
C133 C134 H134 119.5 . . ?
C133 C134 C129 121.0(4) . . ?
C129 C134 H134 119.5 . . ?
C47 C48 C55 121.6(3) . . ?
C49 C48 C55 119.8(3) . . ?
C49 C48 C47 118.7(3) . . ?
C146 C141 H141 119.9 . . ?
C142 C141 C146 120.2(4) . . ?
C142 C141 H141 119.9 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C67 C66 H66 119.3 . . ?
C65 C66 C67 121.5(4) . . ?
C65 C66 H66 119.3 . . ?
C117 C121 H12G 109.5 . . ?
C117 C121 H12H 109.5 . . ?
C117 C121 H12I 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 C129 C134 119.7(3) . . ?
N8 C129 C130 122.1(4) . . ?
C130 C129 C134 118.1(3) . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C94 H94 118.8 . . ?
C93 C94 C95 122.4(4) . . ?
C93 C94 H94 118.8 . . ?
C77 C78 C79 119.4(3) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C66 C65 H65 120.5 . . ?
C64 C65 C66 119.0(4) . . ?
C64 C65 H65 120.5 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.2(4) . . ?
C64 C63 H63 119.9 . . ?
C108 C112 H11G 109.5 . . ?
C108 C112 H11H 109.5 . . ?
C108 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C18 C17 C21 119.9(4) . . ?
C16 C17 C18 118.6(3) . . ?
C16 C17 C21 121.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C58 H58 118.9 . . ?
C59 C58 C57 122.2(4) . . ?
C59 C58 H58 118.9 . . ?
C60 C59 H59 121.0 . . ?
C58 C59 C60 118.0(4) . . ?
C58 C59 H59 121.0 . . ?
C132 C131 H131 119.7 . . ?
C130 C131 H131 119.7 . . ?
C130 C131 C132 120.6(4) . . ?
C123 C128 H128 119.7 . . ?
C127 C128 C123 120.6(4) . . ?
C127 C128 H128 119.7 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C65 C64 C63 120.8(5) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C133 C132 H132 120.3 . . ?
C131 C132 C133 119.4(4) . . ?
C131 C132 H132 120.3 . . ?
C136 C135 H135 119.8 . . ?
C136 C135 C140 120.4(4) . . ?
C140 C135 H135 119.8 . . ?
C84 C88 H88A 109.5 . . ?
C84 C88 H88B 109.5 . . ?
C84 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C129 C130 H130 119.6 . . ?
C131 C130 C129 120.8(4) . . ?
C131 C130 H130 119.6 . . ?
C138 C139 H139 120.2 . . ?
C138 C139 C140 119.6(4) . . ?
C140 C139 H139 120.2 . . ?
C136 C137 H137 120.4 . . ?
C138 C137 H137 120.4 . . ?
C138 C137 C136 119.2(5) . . ?
C135 C136 C137 120.0(4) . . ?
C135 C136 H136 120.0 . . ?
C137 C136 H136 120.0 . . ?
C139 C138 C137 120.3(5) . . ?
C139 C138 H138 119.9 . . ?
C137 C138 H138 119.9 . . ?
C135 C140 C139 120.5(5) . . ?
C135 C140 H140 119.8 . . ?
C139 C140 H140 119.8 . . ?
C125 C126 H126 121.0 . . ?
C127 C126 C125 117.9(4) . . ?
C127 C126 H126 121.0 . . ?
C128 C127 H127 119.1 . . ?
C126 C127 C128 121.9(4) . . ?
C126 C127 H127 119.1 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 203.2 55.9 ?
2 -0.217 0.500 0.000 422.1 104.9 ?
3 0.479 0.237 0.430 11.5 0.0 ?
4 0.483 0.821 0.016 9.9 1.3 ?
5 0.517 0.179 -0.016 9.9 1.3 ?
6 0.521 0.763 0.570 11.5 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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.780
