#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:33:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705404.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705404
loop_
_publ_author_name
'Jo, Minyoung'
'Li, Jingbai'
'Dragulescu-Andrasi, Alina'
'Rogachev, Andrey Yu'
'Shatruk, Michael'
_publ_section_title
;
 Incorporation of coinage metal-NHC complexes into heptaphosphide
 clusters.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12955
_journal_page_last               12959
_journal_paper_doi               10.1039/d0dt03119d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C81 H108 Au3 N6 P7, C4 H8 O'
_chemical_formula_sum            'C85 H116 Au3 N6 O P7'
_chemical_formula_weight         2045.52
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.2160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4686(2)
_cell_length_b                   17.44450(10)
_cell_length_c                   34.2250(3)
_cell_measurement_reflns_used    180436
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.6190
_cell_measurement_theta_min      2.7950
_cell_volume                     9008.44(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  19.00   0.50    1.10    --   47.20 -21.00  14.00   52
  2  ω     64.00  95.00   0.50    4.39    --  107.75 -94.00 -90.00   62
  3  ω     62.00 100.00   0.50    4.39    --  107.75 -94.00 -60.00   76
  4  ω     69.00  99.00   0.50    4.39    --  107.75 -77.00  30.00   60
  5  ω     43.00  70.00   0.50    4.39    --  107.75 -61.00  60.00   54
  6  ω     39.00  71.00   0.50    4.39    --  107.75 -61.00   0.00   64
  7  ω     53.00 105.00   0.50    4.39    --  107.75 -94.00  60.00  104
  8  ω     59.00  98.00   0.50    4.39    --  107.75 -77.00 150.00   78
  9  ω     41.00 104.00   0.50    4.39    --  107.75 -77.00 120.00  126
 10  ω     39.00  70.00   0.50    4.39    --  107.75 -61.00  30.00   62
 11  ω     35.00  60.00   0.50    4.39    --  107.75 -61.00 -30.00   50
 12  ω     35.00  60.00   0.50    4.39    --  107.75 -61.00 -90.00   50
 13  ω     38.00  69.00   0.50    4.39    --  107.75 -77.00-120.00   62
 14  ω     41.00  66.00   0.50    4.39    --  107.75 -94.00-180.00   50
 15  ω     47.00  76.00   0.50    4.39    --  107.75 -77.00-150.00   58
 16  ω     48.00 106.00   0.50    4.39    --  107.75 -94.00-120.00  116
 17  ω     46.00  71.00   0.50    4.39    --  107.75 -61.00-180.00   50
 18  ω     35.00 106.00   0.50    4.39    --  107.75 -94.00-150.00  142
 19  ω     45.00  80.00   0.50    1.10    --   47.20  21.00-178.00   70
 20  ω     98.00 177.00   0.50    4.39    --  107.75  21.00-178.00  158
 21  ω    110.00 136.00   0.50    4.39    --  107.75  45.00 -90.00   52
 22  ω    117.00 175.00   0.50    4.39    --  107.75  15.00-150.00  116
 23  ω     95.00 144.00   0.50    4.39    --  107.75  15.00  90.00   98
 24  ω     98.00 162.00   0.50    4.39    --  107.75  15.00 120.00  128
 25  ω     41.00 101.00   0.50    4.39    --  107.75 -94.00 120.00  120
 26  ω     35.00  70.00   0.50    4.39    --  107.75 -61.00 120.00   70
 27  ω    -28.00  26.00   0.50    1.10    --  -47.20  21.00-178.00  108
 28  ω    -27.00   7.00   0.50    1.10    --  -47.20  19.00 -30.00   68
 29  ω    -44.00 -17.00   0.50    4.39    --  -86.25  45.00 -30.00   54
 30  ω    -48.00 -15.00   0.50    4.39    --  -86.25  45.00  30.00   66
 31  ω   -123.00 -38.00   0.50    1.10    --  -47.20 -21.00  14.00  170
 32  ω   -138.00-113.00   0.50    4.39    --  -86.25 -21.00  14.00   50
 33  ω    -84.00 -18.00   0.50    1.10    --  -47.20 125.00-180.00  132
 34  ω   -110.00 -35.00   0.50    1.10    --  -47.20 -19.00 120.00  150
 35  ω   -119.00 -35.00   0.50    1.10    --  -47.20 -43.00-110.15  168
 36  ω    -70.00 -34.00   0.50    1.10    --  -47.20 -43.00 149.38   72
 37  ω    -63.00 -34.00   0.50    1.10    --  -47.20 -44.00 100.42   58
 38  ω    -82.00 -34.00   0.50    1.10    --  -47.20 -45.00 -15.55   96
 39  ω    -68.00 -32.00   0.50    1.10    --  -47.20 -57.00  90.00   72
 40  ω    -50.00 -24.00   0.50    1.10    --  -47.20 -77.00 -90.00   52
 41  ω    -55.00 -28.00   0.50    1.10    --  -47.20 -67.00  30.07   54
 42  ω     78.00 109.00   0.50    1.10    --   47.20  77.00 120.00   62
 43  ω     25.00  55.00   0.50    1.10    --   47.20  77.00  30.00   60
 44  ω     32.00  59.00   0.50    1.10    --   47.20  57.00-120.00   54
 45  ω     25.00  58.00   0.50    1.10    --   47.20  77.00  90.00   66
 46  ω     37.00 106.00   0.50    1.10    --   47.20  37.00-120.00  138
 47  ω     25.00  55.00   0.50    1.10    --   47.20  77.00-120.00   60
 48  ω     34.00  93.00   0.50    1.10    --   47.20-125.00  30.00  118
 49  ω     25.00  64.00   0.50    1.10    --   47.20  77.00 -60.00   78
 50  ω     25.00  56.00   0.50    1.10    --   47.20  77.00 150.00   62
 51  ω     25.00  50.00   0.50    1.10    --   47.20  77.00   0.00   50
 52  ω     49.00  94.00   0.50    1.10    --   47.20-125.00-120.00   90
 53  ω     26.00  51.00   0.50    1.10    --   47.20  77.00 120.00   50
 54  ω     25.00  71.00   0.50    1.10    --   47.20  77.00-180.00   92
 55  ω    -92.00 -64.00   0.50    4.39    --  -86.25 -76.00 106.11   56
 56  ω    -87.00 -62.00   0.50    4.39    --  -86.25 -79.00  45.04   50
 57  ω    -88.00 -63.00   0.50    4.39    --  -86.25 -77.00-120.00   50
 58  ω    -88.00 -62.00   0.50    4.39    --  -86.25 -79.00 137.74   52
 59  ω    -89.00 -63.00   0.50    4.39    --  -86.25 -77.00-102.10   52
 60  ω    -87.00 -62.00   0.50    4.39    --  -86.25 -79.00 -90.39   50
 61  ω    -91.00 -64.00   0.50    4.39    --  -86.25 -75.00  95.82   54
 62  ω    -88.00 -63.00   0.50    4.39    --  -86.25 -78.00 -48.39   50
 63  ω    -88.00 -62.00   0.50    4.39    --  -86.25 -80.00 130.20   52
 64  ω   -155.00-122.00   0.50    4.39    --  -86.25 -79.00 137.74   66
 65  ω    -88.00 -62.00   0.50    4.39    --  -86.25 -79.00 -76.87   52
 66  ω    -88.00 -63.00   0.50    4.39    --  -86.25 -77.00 -44.00   50
 67  ω    -91.00 -65.00   0.50    4.39    --  -86.25 -72.00  72.95   52
 68  ω   -148.00-122.00   0.50    4.39    --  -86.25 -79.00 -76.87   52
 69  ω    -87.00 -62.00   0.50    4.39    --  -86.25 -80.00 169.50   50
 70  ω    -98.00 -64.00   0.50    4.39    --  -86.25 -75.00-140.69   68
 71  ω   -102.00 -63.00   0.50    4.39    --  -86.25 -77.00 -30.00   78
 72  ω    -89.00 -64.00   0.50    4.39    --  -86.25 -75.00-160.73   50
 73  ω    -89.00 -63.00   0.50    4.39    --  -86.25 -77.00   0.00   52
 74  ω    -90.00 -64.00   0.50    4.39    --  -86.25 -76.00-172.04   52
 75  ω    -88.00 -62.00   0.50    4.39    --  -86.25 -80.00 -58.38   52
 76  ω    -89.00 -63.00   0.50    4.39    --  -86.25 -77.00  17.91   52
 77  ω    -89.00 -63.00   0.50    4.39    --  -86.25 -77.00  30.00   52
 78  ω    -88.00 -63.00   0.50    4.39    --  -86.25 -77.00-180.00   50
 79  ω   -104.00 -62.00   0.50    4.39    --  -86.25 -80.00  -4.76   84
 80  ω    -88.00 -62.00   0.50    4.39    --  -86.25 -80.00 156.76   52
 81  ω    -90.00 -64.00   0.50    4.39    --  -86.25 -76.00  51.59   52
 82  ω    -89.00 -64.00   0.50    4.39    --  -86.25 -76.00  62.32   50
 83  ω    -89.00 -63.00   0.50    4.39    --  -86.25 -77.00  90.00   52
 84  ω     73.00 107.00   0.50    4.39    --  107.75-105.00  21.17   68
 85  ω     93.00 120.00   0.50    4.39    --  107.75  61.00  30.00   54
 86  ω     37.00  66.00   0.50    4.39    --  107.75-105.00  21.17   58
 87  ω     85.00 114.00   0.50    4.39    --  107.75  77.00-120.00   58
 88  ω    130.00 170.00   0.50    4.39    --  107.75  75.00  -8.46   80
 89  ω     86.00 125.00   0.50    4.39    --  107.75  77.00 120.00   78
 90  ω     86.00 111.00   0.50    4.39    --  107.75  75.00  -8.46   50
 91  ω    129.00 174.00   0.50    4.39    --  107.75  77.00-120.00   90
 92  ω    143.00 172.00   0.50    4.39    --  107.75  77.00   0.00   58
 93  ω    139.00 175.00   0.50    4.39    --  107.75  61.00  30.00   72
 94  ω     85.00 121.00   0.50    4.39    --  107.75  77.00  90.00   72
 95  ω    135.00 161.00   0.50    4.39    --  107.75  77.00  90.00   52
 96  ω     85.00 125.00   0.50    4.39    --  107.75  77.00   0.00   80
 97  ω     84.00 159.00   0.50    4.39    --  107.75  79.00 -49.87  150
 98  ω     85.00 143.00   0.50    4.39    --  107.75  77.00 -90.00  116
 99  ω     81.00 107.00   0.50    4.39    --  107.75-109.00-107.35   52
100  ω    124.00 164.00   0.50    4.39    --  107.75  80.00 -69.68   80
101  ω     85.00 116.00   0.50    4.39    --  107.75-131.00 134.57   62
102  ω     38.00  81.00   0.50    4.39    --  107.75-131.00 134.57   86
103  ω     86.00 120.00   0.50    4.39    --  107.75  80.00 -69.68   68
104  ω     36.00 106.00   0.50    4.39    --  107.75 -94.00  30.00  140
105  ω    136.00 168.00   0.50    4.39    --  107.75  77.00 150.00   64
106  ω     85.00 171.00   0.50    4.39    --  107.75  77.00 -30.00  172
107  ω     97.00 124.00   0.50    4.39    --  107.75-141.00-120.95   54
108  ω     48.00  75.00   0.50    4.39    --  107.75-141.00-120.95   54
109  ω     83.00 108.00   0.50    4.39    --  107.75-113.00 -34.30   50
110  ω     94.00 144.00   0.50    4.39    --  107.75  61.00-120.00  100
111  ω     72.00 102.00   0.50    4.39    --  107.75 -94.00 -30.00   60
112  ω     35.00  77.00   0.50    4.39    --  107.75-113.00 -34.30   84
113  ω    136.00 178.00   0.50    4.39    --  107.75  77.00  30.00   84
114  ω    128.00 162.00   0.50    4.39    --  107.75  61.00 150.00   68
115  ω     87.00 120.00   0.50    4.39    --  107.75  77.00  30.00   66
116  ω     92.00 118.00   0.50    4.39    --  107.75  61.00 150.00   52
117  ω     92.00 175.00   0.50    4.39    --  107.75  61.00 120.00  166
118  ω     91.00 168.00   0.50    4.39    --  107.75  61.00 -90.00  154
119  ω    101.00 176.00   0.50    4.39    --  107.75  15.00  30.00  150
120  ω     85.00 111.00   0.50    4.39    --  107.75-125.00 -60.00   52
121  ω    142.00 168.00   0.50    4.39    --  107.75  66.00-144.63   52
122  ω     87.00 128.00   0.50    4.39    --  107.75  77.00 -60.00   82
123  ω    138.00 178.00   0.50    4.39    --  107.75  77.00 -60.00   80
124  ω     37.00  76.00   0.50    4.39    --  107.75-125.00 -60.00   78
125  ω     90.00 116.00   0.50    4.39    --  107.75  66.00-144.63   52
126  ω     85.00 111.00   0.50    4.39    --  107.75-125.00 150.00   52
127  ω     85.00 111.00   0.50    4.39    --  107.75  77.00 150.00   52
128  ω     39.00  64.00   0.50    4.39    --  107.75-125.00 150.00   50
129  ω    151.00 177.00   0.50    4.39    --  107.75  80.00 161.84   52
130  ω     35.00  95.00   0.50    4.39    --  107.75 -77.00 -30.00  120
131  ω     36.00 108.00   0.50    4.39    --  107.75-116.00  -6.68  144
132  ω     84.00 115.00   0.50    4.39    --  107.75  80.00 161.84   62
133  ω    140.00 166.00   0.50    4.39    --  107.75  77.00  60.00   52
134  ω     85.00 125.00   0.50    4.39    --  107.75  77.00  60.00   80
135  ω     85.00 159.00   0.50    4.39    --  107.75  77.00-150.00  148
136  ω    134.00 177.00   0.50    4.39    --  107.75  64.00  61.54   86
137  ω    125.00 151.00   0.50    4.39    --  107.75  77.00-180.00   52
138  ω     91.00 142.00   0.50    4.39    --  107.75  61.00  90.00  102
139  ω    149.00 176.00   0.50    4.39    --  107.75  61.00  90.00   54
140  ω     90.00 117.00   0.50    4.39    --  107.75  64.00  61.54   54
141  ω     85.00 120.00   0.50    4.39    --  107.75  77.00-180.00   70
142  ω    135.00 161.00   0.50    4.39    --  107.75  61.00 -60.00   52
143  ω    140.00 170.00   0.50    4.39    --  107.75  78.00-169.66   60
144  ω     92.00 123.00   0.50    4.39    --  107.75  61.00 -60.00   62
145  ω     86.00 118.00   0.50    4.39    --  107.75  78.00-169.66   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1017218000
_diffrn_orient_matrix_UB_12      -0.0033138000
_diffrn_orient_matrix_UB_13      0.0282853000
_diffrn_orient_matrix_UB_21      0.0084013000
_diffrn_orient_matrix_UB_22      0.0236502000
_diffrn_orient_matrix_UB_23      0.0458328000
_diffrn_orient_matrix_UB_31      -0.0016318000
_diffrn_orient_matrix_UB_32      -0.0850129000
_diffrn_orient_matrix_UB_33      0.0116666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1845
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            331734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.251
_diffrn_reflns_theta_min         2.809
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_recrystallization_method 'Slow evaporation of THF solution'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         19133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0358
_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)+(0.0527P)²+15.6964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18139
_reflns_number_total             19133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03119d2.cif
_cod_data_source_block           Au-NHC-P7
_cod_depositor_comments
'Adding full bibliography for 7705403--7705404.cif.'
_cod_original_cell_volume        9008.43(16)
_cod_database_code               7705404
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C85 H116 Au3 N7 P7'
_chemical_oxdiff_usercomment     '150 K'
_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.
;
_diffrn_oxdiff_digest_frames
;
019462e76349aa950f8a7cbeac0e61e7f310928c5a3
;
_diffrn_oxdiff_digest_hkl
;
01eb776b62c64fe8eb5688e73840b24b0836f9
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C49(H49), C40(H40), C22(H22), C67(H67), C52(H52), C10(H10),
 C79(H79), C76(H76), C64(H64), C13(H13), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C85(H85A,H85B), C83(H83A,H83B), C84(H84A,H84B)
2.c Aromatic/amide H refined with riding coordinates:
 C56(H56), C3(H3), C57(H57), C30(H30), C2(H2), C34(H34), C29(H29), C35(H35),
 C60(H60), C8(H8), C47(H47), C61(H61), C45(H45), C46(H46), C72(H72), C20(H20),
 C19(H19), C33(H33), C62(H62), C74(H74), C73(H73), C18(H18), C6(H6), C7(H7)
2.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C53(H53A,H53B,H53C), C38(H38A,H38B,H38C), C77(H77A,H77B,
 H77C), C78(H78A,H78B,H78C), C66(H66A,H66B,H66C), C51(H51A,H51B,H51C), C54(H54A,
 H54B,H54C), C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C23(H23A,H23B,H23C),
 C41(H41A,H41B,H41C), C80(H80A,H80B,H80C), C50(H50A,H50B,H50C), C12(H12A,H12B,
 H12C), C27(H27A,H27B,H27C), C68(H68A,H68B,H68C), C81(H81A,H81B,H81C), C11(H11A,
 H11B,H11C), C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C),
 C39(H39A,H39B,H39C), C69(H69A,H69B,H69C)
;
_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 4.471
_oxdiff_exptl_absorpt_empirical_full_min 0.203
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'
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
Au3 Au 0.58988(2) 0.21704(2) 0.70131(2) 0.02659(5) Uani 1 1 d . . . . .
Au1 Au 0.80780(2) 0.46857(2) 0.70993(2) 0.02547(5) Uani 1 1 d . . . . .
Au2 Au 0.85675(2) 0.30627(2) 0.88942(2) 0.02629(5) Uani 1 1 d . . . . .
P5 P 0.83956(7) 0.27965(6) 0.73732(4) 0.0322(2) Uani 1 1 d . . . . .
P3 P 0.86574(6) 0.37644(5) 0.83402(3) 0.02755(18) Uani 1 1 d . . . . .
P1 P 0.72625(6) 0.36828(5) 0.77306(3) 0.02615(18) Uani 1 1 d . . . . .
P2 P 0.73354(6) 0.36336(5) 0.71179(3) 0.02731(18) Uani 1 1 d . . . . .
P6 P 0.92115(6) 0.28175(6) 0.81686(4) 0.0312(2) Uani 1 1 d . . . . .
P4 P 0.70732(6) 0.24650(6) 0.77891(3) 0.02854(19) Uani 1 1 d . . . . .
P7 P 0.81292(7) 0.19550(6) 0.77626(4) 0.0324(2) Uani 1 1 d . . . . .
N2 N 0.9010(2) 0.62405(18) 0.72436(12) 0.0291(6) Uani 1 1 d . . . . .
N6 N 0.4403(2) 0.23571(19) 0.59487(11) 0.0289(6) Uani 1 1 d . . . . .
N4 N 0.8269(2) 0.17351(19) 0.93805(12) 0.0297(6) Uani 1 1 d . . . . .
N1 N 0.8949(2) 0.55634(18) 0.67055(12) 0.0294(6) Uani 1 1 d . . . . .
N5 N 0.4356(2) 0.12440(18) 0.61990(11) 0.0286(6) Uani 1 1 d . . . . .
N3 N 0.8956(2) 0.2663(2) 0.98677(11) 0.0310(7) Uani 1 1 d . . . . .
C0AA C 0.8704(2) 0.5568(2) 0.70087(13) 0.0273(7) Uani 1 1 d . . . . .
C56 C 0.3660(3) 0.1281(2) 0.57155(14) 0.0333(8) Uani 1 1 d . . . . .
H56 H 0.3252 0.0896 0.5534 0.040 Uiso 1 1 calc R . . . .
C43 C 0.9382(3) 0.3385(2) 1.00820(13) 0.0324(8) Uani 1 1 d . . . . .
C28 C 0.8573(2) 0.2458(2) 0.94044(13) 0.0278(7) Uani 1 1 d . . . . .
C3 C 0.9405(3) 0.6226(2) 0.67529(15) 0.0339(8) Uani 1 1 d . . . . .
H3 H 0.9636 0.6351 0.6581 0.041 Uiso 1 1 calc R . . . .
C55 C 0.4825(2) 0.1911(2) 0.63452(13) 0.0264(7) Uani 1 1 d . . . . .
C57 C 0.3691(3) 0.1980(2) 0.55617(14) 0.0321(8) Uani 1 1 d . . . . .
H57 H 0.3307 0.2173 0.5254 0.039 Uiso 1 1 calc R . . . .
C30 C 0.8894(3) 0.2081(3) 1.01247(15) 0.0375(9) Uani 1 1 d . . . . .
H30 H 0.9112 0.2093 1.0447 0.045 Uiso 1 1 calc R . . . .
C31 C 0.7781(2) 0.1283(2) 0.89484(14) 0.0303(8) Uani 1 1 d . . . . .
C70 C 0.4694(3) 0.3120(2) 0.59335(14) 0.0321(8) Uani 1 1 d . . . . .
C2 C 0.9451(3) 0.6648(2) 0.70885(16) 0.0341(8) Uani 1 1 d . . . . .
H2 H 0.9724 0.7124 0.7199 0.041 Uiso 1 1 calc R . . . .
C34 C 0.6854(3) 0.0472(3) 0.81133(16) 0.0443(11) Uani 1 1 d . . . . .
H34 H 0.6542 0.0206 0.7825 0.053 Uiso 1 1 calc R . . . .
C29 C 0.8458(3) 0.1501(3) 0.98179(15) 0.0370(9) Uani 1 1 d . . . . .
H29 H 0.8312 0.1033 0.9885 0.044 Uiso 1 1 calc R . . . .
C58 C 0.4597(3) 0.0573(2) 0.64951(14) 0.0308(8) Uani 1 1 d . . . . .
C48 C 0.8882(3) 0.3963(3) 1.01036(15) 0.0427(10) Uani 1 1 d . . . . .
C37 C 0.9242(3) 0.0652(3) 0.92151(17) 0.0407(9) Uani 1 1 d . . . . .
H37 H 0.9427 0.0906 0.9515 0.049 Uiso 1 1 calc R . . . .
C59 C 0.4146(3) 0.0412(2) 0.67020(14) 0.0331(8) Uani 1 1 d . . . . .
C44 C 1.0283(3) 0.3456(3) 1.02680(14) 0.0369(9) Uani 1 1 d . . . . .
C71 C 0.4423(3) 0.3729(3) 0.60835(16) 0.0406(9) Uani 1 1 d . . . . .
C17 C 0.9236(4) 0.4282(3) 0.6548(2) 0.0492(12) Uani 1 1 d . . . . .
C35 C 0.6407(3) 0.0965(3) 0.82195(16) 0.0427(10) Uani 1 1 d . . . . .
H35 H 0.5795 0.1012 0.8008 0.051 Uiso 1 1 calc R . . . .
C9 C 0.8226(4) 0.6836(3) 0.7544(2) 0.0473(11) Uani 1 1 d . . . . .
C63 C 0.5266(3) 0.0104(3) 0.65514(16) 0.0380(9) Uani 1 1 d . . . . .
C49 C 1.0786(3) 0.2833(3) 1.02088(18) 0.0459(11) Uani 1 1 d . . . . .
H49 H 1.0371 0.2413 1.0028 0.055 Uiso 1 1 calc R . . . .
C40 C 0.6389(3) 0.1964(3) 0.8753(2) 0.0462(11) Uani 1 1 d . . . . .
H40 H 0.6824 0.2350 0.8969 0.055 Uiso 1 1 calc R . . . .
C60 C 0.4382(3) -0.0249(3) 0.69758(16) 0.0415(10) Uani 1 1 d . . . . .
H60 H 0.4091 -0.0374 0.7116 0.050 Uiso 1 1 calc R . . . .
C65 C 0.2728(3) 0.0532(3) 0.66608(18) 0.0449(10) Uani 1 1 d . . . . .
H65A H 0.2519 0.0090 0.6456 0.067 Uiso 1 1 calc GR . . . .
H65B H 0.2241 0.0873 0.6559 0.067 Uiso 1 1 calc GR . . . .
H65C H 0.2984 0.0373 0.6984 0.067 Uiso 1 1 calc GR . . . .
C22 C 1.0073(4) 0.4235(3) 0.7047(2) 0.0556(13) Uani 1 1 d . . . . .
H22 H 0.9998 0.4582 0.7246 0.067 Uiso 1 1 calc R . . . .
C67 C 0.5726(4) 0.0277(3) 0.6313(2) 0.0524(12) Uani 1 1 d . . . . .
H67 H 0.5588 0.0809 0.6200 0.063 Uiso 1 1 calc R . . . .
C52 C 0.7889(4) 0.3887(3) 0.98476(18) 0.0526(13) Uani 1 1 d . . . . .
H52 H 0.7743 0.3340 0.9811 0.063 Uiso 1 1 calc R . . . .
C53 C 0.7410(4) 0.4243(3) 0.93498(18) 0.0551(13) Uani 1 1 d . . . . .
H53A H 0.7553 0.4778 0.9378 0.083 Uiso 1 1 calc GR . . . .
H53B H 0.6781 0.4184 0.9187 0.083 Uiso 1 1 calc GR . . . .
H53C H 0.7592 0.3990 0.9171 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.8266(5) 0.7070(4) 0.7954(3) 0.0675(18) Uani 1 1 d . . . . .
H8 H 0.7785 0.7324 0.7914 0.081 Uiso 1 1 calc R . . . .
C47 C 0.9344(4) 0.4626(3) 1.03505(18) 0.0550(14) Uani 1 1 d . . . . .
H47 H 0.9044 0.5021 1.0382 0.066 Uiso 1 1 calc R . . . .
C61 C 0.5045(3) -0.0724(3) 0.70424(16) 0.0448(11) Uani 1 1 d . . . . .
H61 H 0.5197 -0.1164 0.7228 0.054 Uiso 1 1 calc R . . . .
C38 C 0.9736(4) 0.1029(4) 0.9031(2) 0.0597(14) Uani 1 1 d . . . . .
H38A H 0.9572 0.0785 0.8739 0.089 Uiso 1 1 calc GR . . . .
H38B H 1.0363 0.0978 0.9266 0.089 Uiso 1 1 calc GR . . . .
H38C H 0.9583 0.1563 0.8972 0.089 Uiso 1 1 calc GR . . . .
C21 C 0.7978(4) 0.5039(4) 0.59049(17) 0.0529(13) Uani 1 1 d . . . . .
C77 C 0.4322(4) 0.3792(4) 0.6787(2) 0.0595(14) Uani 1 1 d . . . . .
H77A H 0.4819 0.3451 0.6961 0.089 Uiso 1 1 calc GR . . . .
H77B H 0.3930 0.3708 0.6882 0.089 Uiso 1 1 calc GR . . . .
H77C H 0.4528 0.4313 0.6855 0.089 Uiso 1 1 calc GR . . . .
C75 C 0.5237(3) 0.3199(3) 0.57756(17) 0.0413(10) Uani 1 1 d . . . . .
C45 C 1.0696(4) 0.4137(3) 1.05044(17) 0.0505(12) Uani 1 1 d . . . . .
H45 H 1.1294 0.4206 1.0635 0.061 Uiso 1 1 calc R . . . .
C78 C 0.3017(4) 0.4161(3) 0.5968(2) 0.0571(13) Uani 1 1 d . . . . .
H78A H 0.3208 0.4686 0.6027 0.086 Uiso 1 1 calc GR . . . .
H78B H 0.2637 0.4074 0.6071 0.086 Uiso 1 1 calc GR . . . .
H78C H 0.2698 0.4054 0.5633 0.086 Uiso 1 1 calc GR . . . .
C10 C 1.0526(4) 0.5898(4) 0.81898(19) 0.0583(14) Uani 1 1 d . . . . .
H10 H 1.0426 0.5810 0.7879 0.070 Uiso 1 1 calc R . . . .
C46 C 1.0236(4) 0.4709(3) 1.05490(18) 0.0552(14) Uani 1 1 d . . . . .
H46 H 1.0528 0.5156 1.0714 0.066 Uiso 1 1 calc R . . . .
C66 C 0.3848(4) 0.1594(3) 0.6999(2) 0.0548(13) Uani 1 1 d . . . . .
H66A H 0.4126 0.1388 0.7315 0.082 Uiso 1 1 calc GR . . . .
H66B H 0.3398 0.1953 0.6934 0.082 Uiso 1 1 calc GR . . . .
H66C H 0.4284 0.1849 0.6977 0.082 Uiso 1 1 calc GR . . . .
C72 C 0.4742(4) 0.4457(3) 0.6087(2) 0.0556(13) Uani 1 1 d . . . . .
H72 H 0.4588 0.4877 0.6192 0.067 Uiso 1 1 calc R . . . .
C51 C 1.1116(4) 0.3129(5) 0.9919(2) 0.0724(19) Uani 1 1 d . . . . .
H51A H 1.0622 0.3306 0.9613 0.109 Uiso 1 1 calc GR . . . .
H51B H 1.1410 0.2722 0.9873 0.109 Uiso 1 1 calc GR . . . .
H51C H 1.1522 0.3544 1.0087 0.109 Uiso 1 1 calc GR . . . .
C54 C 0.7556(5) 0.4260(6) 1.0123(2) 0.094(3) Uani 1 1 d . . . . .
H54A H 0.7868 0.4046 1.0439 0.140 Uiso 1 1 calc GR . . . .
H54B H 0.6933 0.4163 0.9958 0.140 Uiso 1 1 calc GR . . . .
H54C H 0.7657 0.4803 1.0144 0.140 Uiso 1 1 calc GR . . . .
C20 C 0.7706(5) 0.4408(5) 0.5603(2) 0.076(2) Uani 1 1 d . . . . .
H20 H 0.7207 0.4444 0.5289 0.091 Uiso 1 1 calc R . . . .
C24 C 1.0262(5) 0.3448(5) 0.7272(4) 0.098(3) Uani 1 1 d . . . . .
H24A H 0.9720 0.3224 0.7196 0.146 Uiso 1 1 calc GR . . . .
H24B H 1.0673 0.3493 0.7613 0.146 Uiso 1 1 calc GR . . . .
H24C H 1.0512 0.3128 0.7150 0.146 Uiso 1 1 calc GR . . . .
C42 C 0.6038(5) 0.1588(4) 0.9008(3) 0.078(2) Uani 1 1 d . . . . .
H42A H 0.5578 0.1232 0.8796 0.117 Uiso 1 1 calc GR . . . .
H42B H 0.5801 0.1972 0.9106 0.117 Uiso 1 1 calc GR . . . .
H42C H 0.6509 0.1320 0.9284 0.117 Uiso 1 1 calc GR . . . .
C23 C 1.0880(5) 0.4512(5) 0.7072(3) 0.098(3) Uani 1 1 d . . . . .
H23A H 1.0960 0.4199 0.6869 0.147 Uiso 1 1 calc GR . . . .
H23B H 1.1396 0.4476 0.7396 0.147 Uiso 1 1 calc GR . . . .
H23C H 1.0793 0.5035 0.6968 0.147 Uiso 1 1 calc GR . . . .
C41 C 0.5637(6) 0.2378(5) 0.8317(3) 0.096(3) Uani 1 1 d . . . . .
H41A H 0.5855 0.2625 0.8154 0.144 Uiso 1 1 calc GR . . . .
H41B H 0.5393 0.2756 0.8415 0.144 Uiso 1 1 calc GR . . . .
H41C H 0.5184 0.2016 0.8107 0.144 Uiso 1 1 calc GR . . . .
C80 C 0.6495(4) 0.2311(5) 0.6005(3) 0.0744(19) Uani 1 1 d . . . . .
H80A H 0.6873 0.2727 0.6047 0.112 Uiso 1 1 calc GR . . . .
H80B H 0.6650 0.1861 0.5906 0.112 Uiso 1 1 calc GR . . . .
H80C H 0.6567 0.2210 0.6301 0.112 Uiso 1 1 calc GR . . . .
C50 C 1.1545(4) 0.2510(4) 1.0686(2) 0.0676(16) Uani 1 1 d . . . . .
H50A H 1.1971 0.2907 1.0868 0.101 Uiso 1 1 calc GR . . . .
H50B H 1.1823 0.2100 1.0631 0.101 Uiso 1 1 calc GR . . . .
H50C H 1.1321 0.2320 1.0859 0.101 Uiso 1 1 calc GR . . . .
C12 C 1.0609(5) 0.5110(5) 0.8413(3) 0.088(2) Uani 1 1 d . . . . .
H12A H 1.0672 0.5177 0.8710 0.132 Uiso 1 1 calc GR . . . .
H12B H 1.1119 0.4847 0.8471 0.132 Uiso 1 1 calc GR . . . .
H12C H 1.0086 0.4813 0.8198 0.132 Uiso 1 1 calc GR . . . .
C27 C 0.6634(5) 0.5715(6) 0.5729(3) 0.095(3) Uani 1 1 d . . . . .
H27A H 0.6223 0.5365 0.5482 0.142 Uiso 1 1 calc GR . . . .
H27B H 0.6364 0.6212 0.5667 0.142 Uiso 1 1 calc GR . . . .
H27C H 0.6794 0.5532 0.6033 0.142 Uiso 1 1 calc GR . . . .
C68 C 0.6726(4) 0.0209(4) 0.6656(3) 0.0753(19) Uani 1 1 d . . . . .
H68A H 0.6936 0.0544 0.6924 0.113 Uiso 1 1 calc GR . . . .
H68B H 0.6993 0.0350 0.6495 0.113 Uiso 1 1 calc GR . . . .
H68C H 0.6881 -0.0310 0.6767 0.113 Uiso 1 1 calc GR . . . .
C81 C 0.5396(7) 0.2662(6) 0.5143(3) 0.093(3) Uani 1 1 d . . . . .
H81A H 0.4776 0.2732 0.4897 0.139 Uiso 1 1 calc GR . . . .
H81B H 0.5611 0.2229 0.5066 0.139 Uiso 1 1 calc GR . . . .
H81C H 0.5715 0.3114 0.5165 0.139 Uiso 1 1 calc GR . . . .
C11 C 1.1379(4) 0.6367(5) 0.8496(2) 0.076(2) Uani 1 1 d . . . . .
H11A H 1.1333 0.6824 0.8326 0.114 Uiso 1 1 calc GR . . . .
H11B H 1.1873 0.6067 0.8560 0.114 Uiso 1 1 calc GR . . . .
H11C H 1.1466 0.6504 0.8792 0.114 Uiso 1 1 calc GR . . . .
C14 C 0.7071(5) 0.7777(4) 0.6973(4) 0.086(2) Uani 1 1 d . . . . .
H14A H 0.6904 0.7875 0.7187 0.129 Uiso 1 1 calc GR . . . .
H14B H 0.6564 0.7838 0.6648 0.129 Uiso 1 1 calc GR . . . .
H14C H 0.7524 0.8133 0.7036 0.129 Uiso 1 1 calc GR . . . .
C19 C 0.8168(6) 0.3737(5) 0.5767(3) 0.087(3) Uani 1 1 d . . . . .
H19 H 0.7963 0.3317 0.5563 0.104 Uiso 1 1 calc R . . . .
C26 C 0.7248(7) 0.6041(7) 0.5254(3) 0.120(4) Uani 1 1 d . . . . .
H26A H 0.7783 0.6207 0.5295 0.181 Uiso 1 1 calc GR . . . .
H26B H 0.6835 0.6460 0.5136 0.181 Uiso 1 1 calc GR . . . .
H26C H 0.6993 0.5625 0.5030 0.181 Uiso 1 1 calc GR . . . .
C79 C 0.5530(3) 0.2523(3) 0.56218(18) 0.0470(11) Uani 1 1 d . . . . .
H79 H 0.5163 0.2083 0.5581 0.056 Uiso 1 1 calc R . . . .
C32 C 0.8249(3) 0.0769(2) 0.88620(15) 0.0348(8) Uani 1 1 d . . . . .
C5 C 0.9738(4) 0.6315(3) 0.81000(17) 0.0477(11) Uani 1 1 d . . . . .
C76 C 0.3820(3) 0.3638(3) 0.62452(18) 0.0465(11) Uani 1 1 d . . . . .
H76 H 0.3609 0.3107 0.6184 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6863(3) 0.1394(2) 0.86395(16) 0.0358(9) Uani 1 1 d . . . . .
C4 C 0.8977(3) 0.6470(2) 0.76373(16) 0.0364(9) Uani 1 1 d . . . . .
C33 C 0.7766(3) 0.0366(3) 0.84304(18) 0.0423(10) Uani 1 1 d . . . . .
H33 H 0.8055 0.0026 0.8354 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8728(3) 0.4944(3) 0.63777(16) 0.0369(9) Uani 1 1 d . . . . .
C64 C 0.3430(3) 0.0946(3) 0.66348(16) 0.0384(9) Uani 1 1 d . . . . .
H64 H 0.3130 0.1175 0.6316 0.046 Uiso 1 1 calc R . . . .
C62 C 0.5482(3) -0.0549(3) 0.68350(18) 0.0455(11) Uani 1 1 d . . . . .
H62 H 0.5929 -0.0871 0.6885 0.055 Uiso 1 1 calc R . . . .
C13 C 0.7423(4) 0.6962(3) 0.7047(2) 0.0566(14) Uani 1 1 d . . . . .
H13 H 0.7589 0.6874 0.6825 0.068 Uiso 1 1 calc R . . . .
C74 C 0.5525(4) 0.3945(3) 0.5780(2) 0.0601(14) Uani 1 1 d . . . . .
H74 H 0.5886 0.4029 0.5677 0.072 Uiso 1 1 calc R . . . .
C73 C 0.5282(5) 0.4556(3) 0.5935(3) 0.0684(17) Uani 1 1 d . . . . .
H73 H 0.5487 0.5044 0.5937 0.082 Uiso 1 1 calc R . . . .
C25 C 0.7459(4) 0.5774(4) 0.5733(2) 0.0643(16) Uani 1 1 d . . . . .
H25 H 0.7835 0.6169 0.5968 0.077 Uiso 1 1 calc R . . . .
C15 C 0.6683(4) 0.6386(4) 0.6925(3) 0.0711(18) Uani 1 1 d . . . . .
H15A H 0.6906 0.5873 0.6972 0.107 Uiso 1 1 calc GR . . . .
H15B H 0.6190 0.6452 0.6597 0.107 Uiso 1 1 calc GR . . . .
H15C H 0.6494 0.6477 0.7129 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.8923(5) 0.3661(4) 0.6220(3) 0.0719(19) Uani 1 1 d . . . . .
H18 H 0.9232 0.3201 0.6314 0.086 Uiso 1 1 calc R . . . .
C6 C 0.9721(5) 0.6557(4) 0.8485(2) 0.0629(16) Uani 1 1 d . . . . .
H6 H 1.0206 0.6462 0.8796 0.076 Uiso 1 1 calc R . . . .
C39 C 0.9480(5) -0.0197(4) 0.9325(3) 0.0717(18) Uani 1 1 d . . . . .
H39A H 0.9182 -0.0413 0.9454 0.108 Uiso 1 1 calc GR . . . .
H39B H 1.0109 -0.0249 0.9554 0.108 Uiso 1 1 calc GR . . . .
H39C H 0.9299 -0.0462 0.9036 0.108 Uiso 1 1 calc GR . . . .
C69 C 0.5365(5) -0.0241(5) 0.5873(3) 0.083(2) Uani 1 1 d . . . . .
H69A H 0.5533 -0.0763 0.5976 0.125 Uiso 1 1 calc GR . . . .
H69B H 0.5606 -0.0081 0.5702 0.125 Uiso 1 1 calc GR . . . .
H69C H 0.4730 -0.0204 0.5668 0.125 Uiso 1 1 calc GR . . . .
C7 C 0.9004(5) 0.6927(4) 0.8408(3) 0.0719(19) Uani 1 1 d . . . . .
H7 H 0.9011 0.7088 0.8669 0.086 Uiso 1 1 calc R . . . .
O1 O 1.2376(4) 0.3654(6) 0.9518(2) 0.137(3) Uani 1 1 d . . . . .
C82 C 1.1710(5) 0.3262(7) 0.9101(3) 0.101(3) Uani 1 1 d . . . . .
H82A H 1.1580 0.2777 0.9187 0.121 Uiso 1 1 calc R . . . .
H82B H 1.1171 0.3566 0.8929 0.121 Uiso 1 1 calc R . . . .
C85 C 1.2009(10) 0.3136(7) 0.8811(5) 0.135(5) Uani 1 1 d . . . . .
H85A H 1.1623 0.3382 0.8503 0.163 Uiso 1 1 calc R . . . .
H85B H 1.2038 0.2592 0.8763 0.163 Uiso 1 1 calc R . . . .
C83 C 1.2969(7) 0.3935(7) 0.9422(3) 0.112(3) Uani 1 1 d . . . . .
H83A H 1.2822 0.4460 0.9308 0.134 Uiso 1 1 calc R . . . .
H83B H 1.3570 0.3923 0.9709 0.134 Uiso 1 1 calc R . . . .
C84 C 1.2899(12) 0.3482(9) 0.9085(7) 0.196(9) Uani 1 1 d . . . . .
H84A H 1.3349 0.3085 0.9232 0.236 Uiso 1 1 calc R . . . .
H84B H 1.2981 0.3781 0.8874 0.236 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C55 Au3 P4 176.86(11) . . ?
C0AA Au1 P2 173.26(11) . . ?
C28 Au2 P3 176.43(11) . . ?
P2 P5 P6 107.30(5) . . ?
P2 P5 P7 102.98(5) . . ?
P7 P5 P6 60.31(5) . . ?
P1 P3 Au2 98.25(4) . . ?
P1 P3 P6 99.77(5) . . ?
P6 P3 Au2 94.88(5) . . ?
P2 P1 P3 103.15(5) . . ?
P2 P1 P4 98.75(5) . . ?
P4 P1 P3 97.96(5) . . ?
P5 P2 Au1 97.62(5) . . ?
P1 P2 Au1 111.21(5) . . ?
P1 P2 P5 100.38(5) . . ?
P5 P6 P7 59.73(5) . . ?
P3 P6 P5 104.39(5) . . ?
P3 P6 P7 106.59(5) . . ?
P1 P4 Au3 101.79(4) . . ?
P1 P4 P7 101.42(5) . . ?
P7 P4 Au3 97.44(5) . . ?
P5 P7 P6 59.96(5) . . ?
P4 P7 P5 105.48(5) . . ?
P4 P7 P6 101.49(5) . . ?
C0AA N2 C2 110.6(3) . . ?
C0AA N2 C4 124.8(3) . . ?
C2 N2 C4 124.2(3) . . ?
C55 N6 C57 111.5(3) . . ?
C55 N6 C70 123.6(3) . . ?
C57 N6 C70 124.9(3) . . ?
C28 N4 C31 124.0(3) . . ?
C28 N4 C29 111.6(3) . . ?
C29 N4 C31 124.3(3) . . ?
C0AA N1 C3 110.8(3) . . ?
C0AA N1 C16 122.3(3) . . ?
C3 N1 C16 126.8(3) . . ?
C56 N5 C58 124.9(3) . . ?
C55 N5 C56 110.7(3) . . ?
C55 N5 C58 124.3(3) . . ?
C28 N3 C43 125.9(3) . . ?
C28 N3 C30 111.7(3) . . ?
C30 N3 C43 122.4(3) . . ?
N2 C0AA Au1 129.8(3) . . ?
N2 C0AA N1 104.6(3) . . ?
N1 C0AA Au1 125.4(3) . . ?
N5 C56 H56 126.6 . . ?
C57 C56 N5 106.8(3) . . ?
C57 C56 H56 126.6 . . ?
C48 C43 N3 118.3(4) . . ?
C48 C43 C44 124.0(4) . . ?
C44 C43 N3 117.7(4) . . ?
N4 C28 Au2 129.0(3) . . ?
N3 C28 Au2 127.3(3) . . ?
N3 C28 N4 103.4(3) . . ?
N1 C3 H3 126.4 . . ?
C2 C3 N1 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
N6 C55 Au3 128.5(3) . . ?
N6 C55 N5 104.3(3) . . ?
N5 C55 Au3 127.2(3) . . ?
N6 C57 H57 126.6 . . ?
C56 C57 N6 106.8(3) . . ?
C56 C57 H57 126.6 . . ?
N3 C30 H30 126.7 . . ?
C29 C30 N3 106.7(4) . . ?
C29 C30 H30 126.7 . . ?
C32 C31 N4 118.2(3) . . ?
C32 C31 C36 124.0(4) . . ?
C36 C31 N4 117.8(4) . . ?
C71 C70 N6 118.0(4) . . ?
C71 C70 C75 124.0(4) . . ?
C75 C70 N6 118.0(4) . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.6(4) . . ?
C3 C2 H2 126.7 . . ?
C35 C34 H34 119.5 . . ?
C35 C34 C33 121.1(4) . . ?
C33 C34 H34 119.5 . . ?
N4 C29 H29 126.7 . . ?
C30 C29 N4 106.6(4) . . ?
C30 C29 H29 126.7 . . ?
C59 C58 N5 119.2(4) . . ?
C59 C58 C63 123.3(4) . . ?
C63 C58 N5 117.4(4) . . ?
C43 C48 C52 121.5(5) . . ?
C47 C48 C43 116.0(5) . . ?
C47 C48 C52 122.4(5) . . ?
C38 C37 H37 107.7 . . ?
C38 C37 C39 111.4(5) . . ?
C32 C37 H37 107.7 . . ?
C32 C37 C38 110.3(4) . . ?
C32 C37 C39 111.8(4) . . ?
C39 C37 H37 107.7 . . ?
C58 C59 C64 121.3(4) . . ?
C60 C59 C58 117.6(4) . . ?
C60 C59 C64 121.1(4) . . ?
C43 C44 C49 122.3(4) . . ?
C45 C44 C43 116.6(4) . . ?
C45 C44 C49 121.1(4) . . ?
C70 C71 C72 117.2(5) . . ?
C70 C71 C76 123.6(4) . . ?
C72 C71 C76 119.3(4) . . ?
C16 C17 C22 121.7(4) . . ?
C16 C17 C18 115.7(6) . . ?
C18 C17 C22 122.6(5) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C8 C9 C13 122.4(5) . . ?
C4 C9 C8 115.4(6) . . ?
C4 C9 C13 122.2(5) . . ?
C58 C63 C67 122.4(4) . . ?
C62 C63 C58 116.6(4) . . ?
C62 C63 C67 121.0(4) . . ?
C44 C49 H49 107.6 . . ?
C44 C49 C51 110.5(5) . . ?
C44 C49 C50 112.3(4) . . ?
C51 C49 H49 107.6 . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 110.9(5) . . ?
C42 C40 H40 107.6 . . ?
C42 C40 C41 108.7(5) . . ?
C42 C40 C36 111.6(4) . . ?
C41 C40 H40 107.6 . . ?
C41 C40 C36 113.5(5) . . ?
C36 C40 H40 107.6 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.8(5) . . ?
C61 C60 H60 119.6 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
C17 C22 H22 106.9 . . ?
C17 C22 C24 114.3(6) . . ?
C17 C22 C23 112.3(5) . . ?
C24 C22 H22 106.9 . . ?
C24 C22 C23 109.2(5) . . ?
C23 C22 H22 106.9 . . ?
C63 C67 H67 107.7 . . ?
C63 C67 C68 112.2(5) . . ?
C63 C67 C69 110.4(5) . . ?
C68 C67 H67 107.7 . . ?
C68 C67 C69 111.1(5) . . ?
C69 C67 H67 107.7 . . ?
C48 C52 H52 108.2 . . ?
C48 C52 C53 109.9(5) . . ?
C48 C52 C54 112.9(5) . . ?
C53 C52 H52 108.2 . . ?
C53 C52 C54 109.4(5) . . ?
C54 C52 H52 108.2 . . ?
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 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
C48 C47 H47 119.2 . . ?
C46 C47 C48 121.7(5) . . ?
C46 C47 H47 119.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C21 C16 117.1(6) . . ?
C20 C21 C25 120.6(6) . . ?
C16 C21 C25 122.2(5) . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
C70 C75 C79 122.7(4) . . ?
C70 C75 C74 116.1(5) . . ?
C74 C75 C79 121.2(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.3(5) . . ?
C46 C45 H45 119.4 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 111.7(5) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C12 110.1(5) . . ?
C5 C10 C11 112.2(6) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
C71 C72 H72 119.8 . . ?
C73 C72 C71 120.3(5) . . ?
C73 C72 H72 119.8 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.2(7) . . ?
C19 C20 H20 119.9 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C20 C19 H19 118.8 . . ?
C20 C19 C18 122.3(6) . . ?
C18 C19 H19 118.8 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C75 C79 C80 111.4(5) . . ?
C75 C79 C81 112.3(5) . . ?
C75 C79 H79 107.5 . . ?
C80 C79 C81 110.3(6) . . ?
C80 C79 H79 107.5 . . ?
C81 C79 H79 107.5 . . ?
C31 C32 C37 122.1(4) . . ?
C31 C32 C33 116.9(4) . . ?
C33 C32 C37 121.0(4) . . ?
C4 C5 C10 123.1(4) . . ?
C6 C5 C10 120.1(5) . . ?
C6 C5 C4 116.8(5) . . ?
C71 C76 C77 111.3(4) . . ?
C71 C76 C78 111.7(4) . . ?
C71 C76 H76 108.0 . . ?
C77 C76 H76 108.0 . . ?
C78 C76 C77 109.8(4) . . ?
C78 C76 H76 108.0 . . ?
C31 C36 C40 121.6(4) . . ?
C35 C36 C31 116.9(4) . . ?
C35 C36 C40 121.5(4) . . ?
C9 C4 N2 119.3(4) . . ?
C9 C4 C5 124.2(4) . . ?
C5 C4 N2 116.5(4) . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C17 C16 N1 118.6(4) . . ?
C17 C16 C21 124.1(5) . . ?
C21 C16 N1 117.2(4) . . ?
C59 C64 C65 113.1(4) . . ?
C59 C64 H64 107.6 . . ?
C65 C64 H64 107.6 . . ?
C66 C64 C59 110.2(4) . . ?
C66 C64 C65 110.5(4) . . ?
C66 C64 H64 107.6 . . ?
C63 C62 H62 119.3 . . ?
C61 C62 C63 121.3(4) . . ?
C61 C62 H62 119.3 . . ?
C9 C13 C14 112.0(6) . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C15 110.8(5) . . ?
C14 C13 H13 108.1 . . ?
C14 C13 C15 109.6(5) . . ?
C15 C13 H13 108.1 . . ?
C75 C74 H74 119.4 . . ?
C73 C74 C75 121.2(5) . . ?
C73 C74 H74 119.4 . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.1(5) . . ?
C74 C73 H73 119.4 . . ?
C21 C25 C27 110.9(6) . . ?
C21 C25 C26 113.0(7) . . ?
C21 C25 H25 106.8 . . ?
C27 C25 C26 112.2(6) . . ?
C27 C25 H25 106.8 . . ?
C26 C25 H25 106.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.6(6) . . ?
C6 C7 H7 119.2 . . ?
C83 O1 C82 106.0(7) . . ?
O1 C82 H82A 109.9 . . ?
O1 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C85 C82 O1 108.7(8) . . ?
C85 C82 H82A 109.9 . . ?
C85 C82 H82B 109.9 . . ?
C82 C85 H85A 111.0 . . ?
C82 C85 H85B 111.0 . . ?
C82 C85 C84 103.7(10) . . ?
H85A C85 H85B 109.0 . . ?
C84 C85 H85A 111.0 . . ?
C84 C85 H85B 111.0 . . ?
O1 C83 H83A 110.3 . . ?
O1 C83 H83B 110.3 . . ?
H83A C83 H83B 108.5 . . ?
C84 C83 O1 107.2(9) . . ?
C84 C83 H83A 110.3 . . ?
C84 C83 H83B 110.3 . . ?
C85 C84 H84A 110.1 . . ?
C85 C84 H84B 110.1 . . ?
C83 C84 C85 107.8(11) . . ?
C83 C84 H84A 110.1 . . ?
C83 C84 H84B 110.1 . . ?
H84A C84 H84B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au3 P4 2.3191(9) . ?
Au3 C55 2.033(4) . ?
Au1 P2 2.3138(9) . ?
Au1 C0AA 2.053(4) . ?
Au2 P3 2.3418(9) . ?
Au2 C28 2.035(4) . ?
P5 P2 2.1810(14) . ?
P5 P6 2.2252(15) . ?
P5 P7 2.2202(15) . ?
P3 P1 2.1934(13) . ?
P3 P6 2.1941(14) . ?
P1 P2 2.1792(13) . ?
P1 P4 2.1808(13) . ?
P6 P7 2.2330(14) . ?
P4 P7 2.1925(15) . ?
N2 C0AA 1.348(5) . ?
N2 C2 1.397(5) . ?
N2 C4 1.440(5) . ?
N6 C55 1.355(5) . ?
N6 C57 1.382(5) . ?
N6 C70 1.446(5) . ?
N4 C28 1.363(5) . ?
N4 C31 1.444(5) . ?
N4 C29 1.388(5) . ?
N1 C0AA 1.350(5) . ?
N1 C3 1.383(5) . ?
N1 C16 1.437(5) . ?
N5 C56 1.394(5) . ?
N5 C55 1.362(5) . ?
N5 C58 1.441(5) . ?
N3 C43 1.442(5) . ?
N3 C28 1.360(5) . ?
N3 C30 1.389(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.342(6) . ?
C43 C48 1.397(6) . ?
C43 C44 1.403(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.325(6) . ?
C57 H57 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.342(7) . ?
C31 C32 1.390(6) . ?
C31 C36 1.401(6) . ?
C70 C71 1.393(6) . ?
C70 C75 1.395(7) . ?
C2 H2 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.378(8) . ?
C34 C33 1.393(7) . ?
C29 H29 0.9300 . ?
C58 C59 1.397(6) . ?
C58 C63 1.400(6) . ?
C48 C52 1.514(7) . ?
C48 C47 1.396(8) . ?
C37 H37 0.9800 . ?
C37 C38 1.525(7) . ?
C37 C32 1.519(6) . ?
C37 C39 1.528(7) . ?
C59 C60 1.387(6) . ?
C59 C64 1.523(6) . ?
C44 C49 1.517(7) . ?
C44 C45 1.391(6) . ?
C71 C72 1.397(7) . ?
C71 C76 1.510(7) . ?
C17 C22 1.505(9) . ?
C17 C16 1.387(7) . ?
C17 C18 1.420(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(7) . ?
C9 C8 1.419(8) . ?
C9 C4 1.388(7) . ?
C9 C13 1.494(9) . ?
C63 C67 1.511(7) . ?
C63 C62 1.396(7) . ?
C49 H49 0.9800 . ?
C49 C51 1.522(8) . ?
C49 C50 1.519(8) . ?
C40 H40 0.9800 . ?
C40 C42 1.505(9) . ?
C40 C41 1.512(8) . ?
C40 C36 1.515(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.385(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C65 C64 1.531(6) . ?
C22 H22 0.9800 . ?
C22 C24 1.513(8) . ?
C22 C23 1.521(9) . ?
C67 H67 0.9800 . ?
C67 C68 1.517(8) . ?
C67 C69 1.540(9) . ?
C52 H52 0.9800 . ?
C52 C53 1.527(7) . ?
C52 C54 1.536(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.377(11) . ?
C47 H47 0.9300 . ?
C47 C46 1.381(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C21 C20 1.390(9) . ?
C21 C16 1.407(7) . ?
C21 C25 1.502(9) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C77 C76 1.546(7) . ?
C75 C79 1.513(7) . ?
C75 C74 1.403(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.374(8) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 C76 1.520(7) . ?
C10 H10 0.9800 . ?
C10 C12 1.538(9) . ?
C10 C11 1.531(9) . ?
C10 C5 1.493(8) . ?
C46 H46 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C64 1.522(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.377(9) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.364(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C79 1.528(8) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.517(10) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C79 1.529(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C13 1.523(8) . ?
C19 H19 0.9300 . ?
C19 C18 1.369(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C25 1.524(9) . ?
C79 H79 0.9800 . ?
C32 C33 1.397(6) . ?
C5 C4 1.410(7) . ?
C5 C6 1.400(7) . ?
C76 H76 0.9800 . ?
C33 H33 0.9300 . ?
C64 H64 0.9800 . ?
C62 H62 0.9300 . ?
C13 H13 0.9800 . ?
C13 C15 1.546(8) . ?
C74 H74 0.9300 . ?
C74 C73 1.373(10) . ?
C73 H73 0.9300 . ?
C25 H25 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.355(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C7 H7 0.9300 . ?
O1 C82 1.411(11) . ?
O1 C83 1.402(10) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 C85 1.404(14) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C84 1.473(18) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 C84 1.341(15) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
