#------------------------------------------------------------------------------
#$Date: 2023-06-05 07:11:14 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569002.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_1569002
loop_
_publ_author_name
'Chen, Xiao-Wei'
'Hou, Zi-Chao'
'Chen, Chi'
'Zhang, Ling-Hui'
'Chen, Meng-En'
'Zhang, Fu-Min'
_publ_section_title
;
 Enantioselective total syntheses of six natural and two proposed
 meroterpenoids from Psoralea corylifolia.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5699
_journal_page_last               5704
_journal_paper_doi               10.1039/d3sc00582h
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         '4(C19 H26 O3)'
_chemical_formula_sum            'C76 H104 O12'
_chemical_formula_weight         1209.59
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                109.4870(10)
_cell_angle_beta                 90.4410(10)
_cell_angle_gamma                100.6710(10)
_cell_formula_units_Z            1
_cell_length_a                   9.51230(10)
_cell_length_b                   11.7533(2)
_cell_length_c                   16.8232(2)
_cell_measurement_reflns_used    32182
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.4010
_cell_measurement_theta_min      2.7850
_cell_volume                     1737.54(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -68.00   0.50    0.30    --  -47.57 144.00   3.00   50
  2  ω   -113.00 -69.00   0.50    0.30    --  -47.57-144.00 -49.00   88
  3  ω    -95.00 -27.00   0.50    0.30    --  -47.57 126.00-164.00  136
  4  ω     50.00  87.00   0.50    0.30    --   47.57-144.00 -49.00   74
  5  ω     67.00  92.00   0.50    0.30    --   47.57 144.00   3.00   50
  6  ω     57.00  82.00   0.50    0.30    --   47.57-126.00 117.00   50
  7  ω   -105.00 -49.00   0.50    1.00    -- -100.00 126.00-164.00  112
  8  ω   -144.00-119.00   0.50    1.00    -- -100.00-144.00 -49.00   50
  9  ω   -152.00-127.00   0.50    1.00    -- -100.00-126.00 117.00   50
 10  ω   -125.00 -65.00   0.50    1.00    -- -100.00 144.00   3.00  120
 11  ω     75.00 101.00   0.50    1.00    --  107.75-144.00 -49.00   52
 12  ω    112.00 138.00   0.50    1.00    --  107.75 144.00   3.00   52
 13  ω    101.00 126.00   0.50    1.00    --  107.75 126.00-164.00   50
 14  ω     73.00  98.00   0.50    1.00    --  107.75-126.00 117.00   50
 15  ω    -18.00  21.00   0.50    0.30    --   12.00  95.00-164.79   78
 16  ω    -18.00  16.00   0.50    0.30    --   12.00  95.00  44.23   68
 17  ω     -6.00  23.00   0.50    0.30    --   24.00  94.00 -64.21   58
 18  ω    -80.00 -19.00   0.50    0.30    --  -36.00 118.00 106.53  122
 19  ω      8.00  34.00   0.50    0.30    --   36.00  88.00  52.28   52
 20  ω      6.00  31.00   0.50    0.30    --   36.00  92.00 -66.54   50
 21  ω      8.00  35.00   0.50    0.30    --   36.00  89.00 140.32   54
 22  ω     30.00  56.00   0.50    0.30    --   52.00  76.00-138.15   52
 23  ω    100.00 125.00   0.50    0.30    --   52.00  76.00-138.15   50
 24  ω     31.00  65.00   0.50    0.30    --   52.00  78.00 139.95   68
 25  ω     29.00  62.00   0.50    0.30    --   52.00  77.00-105.64   66
 26  ω     30.00  73.00   0.50    0.30    --   52.00  75.00 -62.56   86
 27  ω     32.00  58.00   0.50    0.30    --   52.00  71.00  40.10   52
 28  ω     33.00  60.00   0.50    0.30    --   52.00  78.00-173.03   54
 29  ω     33.00  58.00   0.50    0.30    --   56.00  77.00  64.49   50
 30  ω     35.00  60.00   0.50    0.30    --   56.00  74.00 173.44   50
 31  ω     33.00  71.00   0.50    0.30    --   56.00  78.00 -17.02   76
 32  ω     37.00  63.00   0.50    0.30    --   56.00  73.00 -58.14   52
 33  ω    -67.00 -42.00   0.50    0.30    --  -60.00 -65.00-173.67   50
 34  ω     40.00  77.00   0.50    0.30    --   60.00  70.00 -32.01   74
 35  ω     40.00  66.00   0.50    0.30    --   60.00  73.00  33.90   52
 36  ω     40.00  66.00   0.50    0.30    --   60.00  71.00 132.78   52
 37  ω     41.00  77.00   0.50    0.30    --   60.00  72.00  96.01   72
 38  ω     39.00  69.00   0.50    0.30    --   60.00  74.00  77.89   60
 39  ω    -89.00 -48.00   0.50    0.30    --  -64.00 -64.00 143.73   82
 40  ω    -72.00 -46.00   0.50    0.30    --  -64.00 -66.00-151.36   52
 41  ω    -73.00 -47.00   0.50    0.30    --  -64.00 -66.00  93.65   52
 42  ω    -73.00 -48.00   0.50    0.30    --  -64.00 -65.00-132.53   50
 43  ω    -72.00 -47.00   0.50    0.30    --  -64.00 -65.00-123.46   50
 44  ω    -74.00 -48.00   0.50    0.30    --  -64.00 -64.00 173.64   52
 45  ω     43.00  69.00   0.50    0.30    --   64.00  76.00  38.93   52
 46  ω     44.00  70.00   0.50    0.30    --   64.00  74.00  95.80   52
 47  ω    -76.00 -50.00   0.50    0.30    --  -68.00 -69.00 -19.64   52
 48  ω    -76.00 -50.00   0.50    0.30    --  -68.00 -65.00-136.44   52
 49  ω    -78.00 -52.00   0.50    0.30    --  -68.00 -63.00 110.47   52
 50  ω    -83.00 -50.00   0.50    0.30    --  -68.00 -65.00  82.84   66
 51  ω    -79.00 -53.00   0.50    0.30    --  -68.00 -63.00  99.12   52
 52  ω    -77.00 -51.00   0.50    0.30    --  -68.00 -68.00  16.08   52
 53  ω    -77.00 -51.00   0.50    0.30    --  -68.00 -67.00 -80.52   52
 54  ω    -79.00 -53.00   0.50    0.30    --  -72.00 -68.00   9.39   52
 55  ω    -80.00 -54.00   0.50    0.30    --  -72.00 -67.00  38.87   52
 56  ω    -82.00 -56.00   0.50    0.30    --  -72.00 -66.00 -75.70   52
 57  ω    -82.00 -56.00   0.50    0.30    --  -72.00 -65.00  53.55   52
 58  ω    -74.00 -49.00   0.50    0.30    --  -72.00 -77.00-163.24   50
 59  ω    -82.00 -56.00   0.50    0.30    --  -72.00 -62.00-138.11   52
 60  ω    -83.00 -57.00   0.50    0.30    --  -72.00 -60.00-165.02   52
 61  ω    -75.00 -49.00   0.50    0.30    --  -72.00 -76.00 -77.42   52
 62  ω    -82.00 -56.00   0.50    0.30    --  -72.00 -65.00  72.86   52
 63  ω    -80.00 -55.00   0.50    0.30    --  -72.00 -63.00  80.62   50
 64  ω    -81.00 -55.00   0.50    0.30    --  -72.00 -67.00  31.51   52
 65  ω    -99.00 -54.00   0.50    0.30    --  -72.00 -68.00 -33.82   90
 66  ω    -84.00 -59.00   0.50    1.00    --  -76.00 -64.00  67.73   50
 67  ω    -83.00 -57.00   0.50    1.00    --  -76.00 -67.00 -54.04   52
 68  ω    -83.00 -58.00   0.50    1.00    --  -76.00 -64.00  60.87   50
 69  ω    -89.00 -63.00   0.50    1.00    --  -76.00 -62.00-122.28   52
 70  ω    -83.00 -57.00   0.50    1.00    --  -76.00 -72.00 -96.09   52
 71  ω    -84.00 -58.00   0.50    1.00    --  -76.00 -64.00  80.47   52
 72  ω    -88.00 -58.00   0.50    1.00    --  -80.00 -74.00 158.96   60
 73  ω    -95.00 -69.00   0.50    1.00    --  -80.00 -62.00-107.61   52
 74  ω    -91.00 -65.00   0.50    1.00    --  -80.00 -62.00  93.36   52
 75  ω    -91.00 -65.00   0.50    1.00    --  -80.00 -61.00-131.70   52
 76  ω    -89.00 -64.00   0.50    1.00    --  -80.00 -61.00 101.18   50
 77  ω   -110.00 -66.00   0.50    1.00    --  -80.00 -60.00-144.28   88
 78  ω   -151.00-116.00   0.50    1.00    --  -80.00 -60.00-144.28   70
 79  ω    -91.00 -65.00   0.50    1.00    --  -80.00 -62.00  80.14   52
 80  ω     60.00  85.00   0.50    1.00    --   80.00  71.00  79.19   50
 81  ω    -87.00 -61.00   0.50    1.00    --  -80.00 -71.00  33.56   52
 82  ω    -83.00 -58.00   0.50    1.00    --  -80.00 -74.00 170.06   50
 83  ω    -91.00 -66.00   0.50    1.00    --  -84.00 -65.00 -73.77   50
 84  ω    -86.00 -61.00   0.50    1.00    --  -84.00 -76.00 -34.56   50
 85  ω   -117.00 -66.00   0.50    1.00    --  -84.00 -65.00  57.18  102
 86  ω    -95.00 -63.00   0.50    1.00    --  -84.00 -73.00   6.99   64
 87  ω    -88.00 -62.00   0.50    1.00    --  -84.00 -75.00 154.81   52
 88  ω   -102.00 -71.00   0.50    1.00    --  -88.00 -65.00 -76.51   62
 89  ω    -92.00 -66.00   0.50    1.00    --  -88.00 -75.00 146.53   52
 90  ω   -153.00-119.00   0.50    1.00    --  -88.00 -75.00 146.53   68
 91  ω    -97.00 -71.00   0.50    1.00    --  -88.00 -65.00 -68.65   52
 92  ω    -94.00 -67.00   0.50    1.00    --  -88.00 -75.00-165.15   54
 93  ω   -119.00 -73.00   0.50    1.00    --  -88.00 -60.00-136.70   92
 94  ω    -94.00 -68.00   0.50    1.00    --  -88.00 -70.00  78.61   52
 95  ω    -96.00 -71.00   0.50    1.00    --  -88.00 -63.00  76.37   50
 96  ω    -93.00 -67.00   0.50    1.00    --  -88.00 -76.00 -39.92   52
 97  ω   -105.00 -67.00   0.50    1.00    --  -88.00 -73.00  36.49   76
 98  ω   -150.00-116.00   0.50    1.00    --  -88.00 -73.00  36.49   68
 99  ω    -91.00 -66.00   0.50    1.00    --  -88.00 -74.00-147.59   50
100  ω    -94.00 -69.00   0.50    1.00    --  -92.00 -77.00-121.70   50
101  ω   -165.00-108.00   0.50    1.00    --  -92.00 -77.00-121.70  114
102  ω   -141.00 -78.00   0.50    1.00    --  -92.00 -63.00 111.10  126
103  ω   -112.00 -69.00   0.50    1.00    --  -92.00 -76.00 139.63   86
104  ω   -115.00 -76.00   0.50    1.00    --  -92.00 -64.00 -92.16   78
105  ω   -145.00-119.00   0.50    1.00    --  -92.00 -76.00 139.63   52
106  ω    -97.00 -70.00   0.50    1.00    --  -92.00 -76.00-146.04   54
107  ω   -153.00-106.00   0.50    1.00    --  -92.00 -62.00-118.51   94
108  ω   -140.00-114.00   0.50    1.00    --  -92.00 -76.00-146.04   52
109  ω   -165.00 -70.00   0.50    1.00    --  -92.00 -75.00 165.57  190
110  ω   -102.00 -76.00   0.50    1.00    --  -92.00 -64.00  99.68   52
111  ω   -147.00 -73.00   0.50    1.00    --  -96.00 -76.00   3.90  148
112  ω   -108.00 -73.00   0.50    1.00    --  -96.00 -76.00  20.95   70
113  ω   -152.00-125.00   0.50    1.00    --  -96.00 -76.00  20.95   54
114  ω   -165.00 -73.00   0.50    1.00    --  -96.00 -76.00-178.39  184
115  ω   -156.00 -74.00   0.50    1.00    --  -96.00 -76.00 -21.36  164
116  ω   -169.00 -74.00   0.50    1.00    --  -96.00 -76.00  32.88  190
117  ω   -168.00 -73.00   0.50    1.00    --  -96.00 -76.00-149.60  190
118  ω    -98.00 -73.00   0.50    1.00    --  -96.00 -77.00 155.23   50
119  ω   -108.00 -74.00   0.50    1.00    --  -96.00 -75.00  -4.27   68
120  ω   -158.00 -80.00   0.50    1.00    -- -100.00 -71.00 -43.09  156
121  ω   -106.00 -81.00   0.50    1.00    -- -100.00 -67.00 -81.31   50
122  ω   -103.00 -77.00   0.50    1.00    -- -100.00 -77.00  94.12   52
123  ω   -172.00 -84.00   0.50    1.00    -- -100.00 -64.00 116.28  176
124  ω   -173.00 -77.00   0.50    1.00    -- -100.00 -78.00 -80.00  192
125  ω   -104.00 -79.00   0.50    1.00    -- -100.00 -75.00 -96.08   50
126  ω   -172.00-140.00   0.50    1.00    -- -100.00 -75.00 -96.08   64
127  ω   -154.00 -77.00   0.50    1.00    -- -100.00 -77.00 -30.00  154
128  ω   -108.00 -50.00   0.50    1.00    -- -100.00 111.00-142.03  116
129  ω    -68.00 -35.00   0.50    1.00    -- -100.00  61.00-120.00   66
130  ω    -65.00 -40.00   0.50    1.00    -- -100.00  61.00 120.00   50
131  ω   -126.00 -90.00   0.50    1.00    -- -100.00 144.00 -85.26   72
132  ω   -170.00 -81.00   0.50    1.00    -- -100.00 -67.00  99.52  178
133  ω   -108.00 -30.00   0.50    1.00    -- -100.00 109.00 -64.14  156
134  ω   -111.00 -58.00   0.50    1.00    -- -100.00 125.00  90.00  106
135  ω   -165.00-119.50   0.50    1.00    -- -100.00 -74.00 -61.40   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0104323000
_diffrn_orient_matrix_UB_12      -0.0966722000
_diffrn_orient_matrix_UB_13      -0.0892584000
_diffrn_orient_matrix_UB_21      -0.0203241000
_diffrn_orient_matrix_UB_22      -0.1034097000
_diffrn_orient_matrix_UB_23      0.0384738000
_diffrn_orient_matrix_UB_31      -0.1636824000
_diffrn_orient_matrix_UB_32      -0.0095272000
_diffrn_orient_matrix_UB_33      -0.0064628000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59003
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.866
_diffrn_reflns_theta_min         2.794
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 4681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         12367
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1115P)²+0.0394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1440
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.768
_reflns_number_gt                11512
_reflns_number_total             12367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00582h2.cif
_cod_data_source_block           chenxw_1006-2_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

 Adding full bibliography for 1568996--1569002.cif.
;
_cod_database_code               1569002
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.909
_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, All O(H) groups
2. Restrained distances
 H8-H2
 2.4 with sigma of 0.01
3. Others
 Fixed Sof: H43A(0.6) H43(0.4) C74(0.6) H74A(0.6) H74B(0.6) C77(0.4) H77A(0.4)
 H77B(0.4) O12(0.75) H12(0.75) H7(0.25) H23(0.75) H60A(0.6) H60(0.4) C72(0.6)
 H72A(0.6) H72B(0.6) C79(0.4) H79A(0.4) H79B(0.4) H53A(0.6) H53(0.4) C75(0.6)
 H75A(0.6) H75B(0.6) C76(0.4) H76A(0.4) H76B(0.4) H62A(0.6) H62(0.4) C73(0.6)
 H73A(0.6) H73B(0.6) C78(0.4) H78A(0.4) H78B(0.4) O13(0.25) H13(0.25)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C40(H40), C32(H32), C36(H36), C50(H50), C13(H13A),
 C33(H33), C34(H34), C26(H26), C27(H27), C39(H39)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C48(H48A,H48B), C65(H65A,H65B), C29(H29A,
 H29B), C44(H44A,H44B), C46(H46A,H46B), C47(H47A,H47B)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C24(H24), C28(H28), C43(H43A), C43(H43), C7(H7), C23(H23), C35(H35),
  C38(H38), C60(H60A), C60(H60), C10(H10A), C15(H15), C53(H53A), C53(H53),
 C80(H80), C8(H8A), C14(H14), C20(H20), C62(H62A), C62(H62)
4.d X=CH2 refined with riding coordinates:
 C69(H69A,H69B), C74(H74A,H74B), C77(H77A,H77B), C70(H70A,H70B), C72(H72A,
 H72B), C79(H79A,H79B), C67(H67A,H67B), C75(H75A,H75B), C76(H76A,H76B),
 C66(H66A,H66B), C73(H73A,H73B), C78(H78A,H78B)
4.e Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C57(H57A,H57B,
 H57C), C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C54(H54A,H54B,H54C), C64(H64A,
 H64B,H64C), C68(H68A,H68B,H68C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C),
 C59(H59A,H59B,H59C)
4.f Idealised tetrahedral OH refined as rotating group:
 O2(H2), O11(H11), O8(H8), O12(H12), O4(H4), O10(H10), O5(H5), O9(H9), O13(H13)
;
_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 3.933
_oxdiff_exptl_absorpt_empirical_full_min 0.330
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1865(2) 0.65798(19) 0.67645(13) 0.0310(5) Uani 1 1 d . . . . .
O2 O -0.4740(2) 0.6119(2) 0.57998(14) 0.0322(5) Uani 1 1 d . . . . .
H2 H -0.526451 0.546019 0.580102 0.048 Uiso 1 1 calc DR U . . .
O11 O -0.3888(3) 0.4215(2) 0.60947(18) 0.0444(6) Uani 1 1 d . . . . .
H11 H -0.352920 0.369616 0.622826 0.067 Uiso 1 1 calc R U . . .
C1 C -0.3478(3) 0.6319(3) 0.62620(19) 0.0276(6) Uani 1 1 d . . . . .
C6 C -0.3029(3) 0.5346(3) 0.64353(19) 0.0284(6) Uani 1 1 d . . . . .
C9 C 0.3055(3) 0.7675(3) 0.8179(2) 0.0309(7) Uani 1 1 d . . . . .
C17 C -0.0975(3) 0.6775(3) 0.73072(18) 0.0259(6) Uani 1 1 d . . . . .
C19 C -0.2645(3) 0.7497(3) 0.6584(2) 0.0286(6) Uani 1 1 d . . . . .
H19 H -0.291717 0.815080 0.644722 0.034 Uiso 1 1 calc R U . . .
C22 C 0.1723(3) 0.7454(3) 0.75797(19) 0.0270(6) Uani 1 1 d . . . . .
H22 H 0.167418 0.825279 0.750091 0.032 Uiso 1 1 calc R U . . .
C24 C -0.1798(3) 0.5587(3) 0.69554(19) 0.0276(6) Uani 1 1 d . . . . .
H24 H -0.150515 0.492849 0.707631 0.033 Uiso 1 1 calc R U . . .
C25 C 0.0302(3) 0.7017(3) 0.79193(18) 0.0266(6) Uani 1 1 d . . . . .
H25 H 0.035656 0.622201 0.800235 0.032 Uiso 1 1 calc R U . . .
C28 C -0.1419(3) 0.7720(3) 0.7105(2) 0.0301(6) Uani 1 1 d . . . . .
H28 H -0.086712 0.853374 0.733061 0.036 Uiso 1 1 calc R U . . .
C40 C 0.0119(4) 0.7960(3) 0.8798(2) 0.0327(7) Uani 1 1 d . . . . .
H40 H 0.006527 0.875369 0.871273 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2821(4) 0.8605(3) 0.9040(2) 0.0380(7) Uani 1 1 d . . . . .
H41A H 0.363866 0.872249 0.944588 0.046 Uiso 1 1 calc R U . . .
H41B H 0.281419 0.940831 0.897144 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1432(4) 0.8208(3) 0.9408(2) 0.0375(7) Uani 1 1 d . . . . .
H42A H 0.133222 0.886254 0.994478 0.045 Uiso 1 1 calc R U . . .
H42B H 0.147665 0.745239 0.953694 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3287(4) 0.6479(3) 0.8266(2) 0.0362(7) Uani 1 1 d . . . . .
H43A H 0.313294 0.576228 0.777433 0.043 Uiso 0.6 1 calc R U P A 2
H43 H 0.258914 0.610444 0.855165 0.043 Uiso 0.4 1 calc R U P B 1
C45 C -0.1264(4) 0.7559(4) 0.9160(2) 0.0406(8) Uani 1 1 d . . . . .
C52 C -0.1535(5) 0.6331(4) 0.9251(2) 0.0494(10) Uani 1 1 d . . . . .
H52A H -0.178396 0.569422 0.869249 0.074 Uiso 1 1 calc R U . . .
H52B H -0.233023 0.626976 0.961114 0.074 Uiso 1 1 calc R U . . .
H52C H -0.067069 0.621334 0.950935 0.074 Uiso 1 1 calc R U . . .
C58 C 0.1742(5) 0.7010(4) 0.6073(2) 0.0472(9) Uani 1 1 d . . . . .
H58A H 0.192131 0.638599 0.554947 0.071 Uiso 1 1 calc R U . . .
H58B H 0.244717 0.777505 0.617195 0.071 Uiso 1 1 calc R U . . .
H58C H 0.077392 0.716564 0.602228 0.071 Uiso 1 1 calc R U . . .
C61 C 0.4369(4) 0.8239(3) 0.7814(2) 0.0422(8) Uani 1 1 d . . . . .
H61A H 0.451366 0.765451 0.726404 0.063 Uiso 1 1 calc R U . . .
H61B H 0.521927 0.841945 0.820168 0.063 Uiso 1 1 calc R U . . .
H61C H 0.421216 0.900189 0.774440 0.063 Uiso 1 1 calc R U . . .
C69 C -0.2185(5) 0.8322(5) 0.9403(3) 0.0577(11) Uani 1 1 d . . . . .
H69A H -0.304159 0.807863 0.964188 0.069 Uiso 1 1 calc R U . . .
H69B H -0.198178 0.910619 0.933726 0.069 Uiso 1 1 calc R U . . .
C74 C 0.3706(8) 0.6374(6) 0.9015(4) 0.0462(14) Uani 0.6 1 d . . P C 2
H74A H 0.386773 0.707569 0.951653 0.055 Uiso 0.6 1 calc R U P C 2
H74B H 0.383514 0.560060 0.903264 0.055 Uiso 0.6 1 calc R U P C 2
C77 C 0.4348(12) 0.5892(11) 0.7991(6) 0.050(2) Uani 0.4 1 d . . P C 1
H77A H 0.507845 0.622159 0.770111 0.060 Uiso 0.4 1 calc R U P C 1
H77B H 0.437785 0.514296 0.808475 0.060 Uiso 0.4 1 calc R U P C 1
O3 O 0.1129(2) 0.3530(2) 0.33137(14) 0.0321(5) Uani 1 1 d . . . . .
O8 O -0.5196(3) 0.3894(2) 0.42806(14) 0.0344(5) Uani 1 1 d . . . . .
H8 H -0.540907 0.456276 0.429656 0.052 Uiso 1 1 calc DR U . . .
O12 O -0.3416(4) 0.5804(2) 0.4014(2) 0.0360(7) Uani 0.75 1 d . . P D 1
H12 H -0.276384 0.632508 0.392311 0.054 Uiso 0.75 1 calc R U P D 1
C3 C -0.4041(3) 0.3695(3) 0.38031(19) 0.0276(6) Uani 1 1 d . . . . .
C7 C -0.3139(4) 0.4661(3) 0.36450(19) 0.0296(6) Uani 1 1 d . . . . .
H7 H -0.327507 0.548141 0.389989 0.036 Uiso 0.25 1 calc R U P D 2
C21 C -0.1819(3) 0.3227(3) 0.27360(18) 0.0288(6) Uani 1 1 d . . . . .
C23 C -0.3807(3) 0.2504(3) 0.3448(2) 0.0293(6) Uani 1 1 d . . . . .
H23 H -0.439581 0.184729 0.357203 0.035 Uiso 0.75 1 calc R U P E 1
C32 C -0.0650(3) 0.2992(3) 0.21301(19) 0.0298(6) Uani 1 1 d . . . . .
H32 H -0.026978 0.378035 0.202920 0.036 Uiso 1 1 calc R U . . .
C35 C -0.2040(4) 0.4419(3) 0.3113(2) 0.0300(6) Uani 1 1 d . . . . .
H35 H -0.142957 0.508013 0.300618 0.036 Uiso 1 1 calc R U . . .
C36 C 0.0606(3) 0.2633(3) 0.2499(2) 0.0299(6) Uani 1 1 d . . . . .
H36 H 0.023733 0.183062 0.258323 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1856(4) 0.2458(3) 0.1920(2) 0.0359(7) Uani 1 1 d . . . . .
C38 C -0.2715(3) 0.2272(3) 0.2913(2) 0.0298(6) Uani 1 1 d . . . . .
H38 H -0.257341 0.145186 0.266353 0.036 Uiso 1 1 calc R U . . .
C48 C -0.0016(4) 0.1841(4) 0.0666(2) 0.0489(9) Uani 1 1 d . . . . .
H48A H 0.031811 0.261402 0.054788 0.059 Uiso 1 1 calc R U . . .
H48B H -0.037927 0.117994 0.012261 0.059 Uiso 1 1 calc R U . . .
C50 C -0.1223(4) 0.2002(3) 0.1257(2) 0.0386(8) Uani 1 1 d . . . . .
H50 H -0.154620 0.120155 0.135335 0.046 Uiso 1 1 calc R U . . .
C55 C -0.2507(5) 0.2275(5) 0.0868(2) 0.0519(10) Uani 1 1 d . . . . .
C57 C 0.0763(5) 0.3130(4) 0.4013(2) 0.0505(10) Uani 1 1 d . . . . .
H57A H 0.113156 0.238189 0.395116 0.076 Uiso 1 1 calc R U . . .
H57B H -0.028259 0.295560 0.402894 0.076 Uiso 1 1 calc R U . . .
H57C H 0.118935 0.377882 0.454030 0.076 Uiso 1 1 calc R U . . .
C60 C 0.2577(4) 0.3672(3) 0.1838(2) 0.0422(8) Uani 1 1 d . . . . .
H60A H 0.200184 0.403066 0.156363 0.051 Uiso 0.6 1 calc R U P F 2
H60 H 0.268910 0.441635 0.230655 0.051 Uiso 0.4 1 calc R U P G 1
C63 C 0.2937(4) 0.1934(4) 0.2304(3) 0.0483(9) Uani 1 1 d . . . . .
H63A H 0.336394 0.254318 0.284659 0.072 Uiso 1 1 calc R U . . .
H63B H 0.369226 0.174127 0.191785 0.072 Uiso 1 1 calc R U . . .
H63C H 0.244514 0.118219 0.239493 0.072 Uiso 1 1 calc R U . . .
C65 C 0.1240(4) 0.1513(4) 0.1055(2) 0.0472(9) Uani 1 1 d . . . . .
H65A H 0.201270 0.143863 0.066099 0.057 Uiso 1 1 calc R U . . .
H65B H 0.091827 0.069990 0.111890 0.057 Uiso 1 1 calc R U . . .
C70 C -0.3707(5) 0.1402(6) 0.0587(3) 0.0694(14) Uani 1 1 d . . . . .
H70A H -0.450081 0.156781 0.032977 0.083 Uiso 1 1 calc R U . . .
H70B H -0.375878 0.061940 0.064682 0.083 Uiso 1 1 calc R U . . .
C71 C -0.2367(6) 0.3504(5) 0.0792(3) 0.0642(13) Uani 1 1 d . . . . .
H71A H -0.235739 0.412078 0.135432 0.096 Uiso 1 1 calc R U . . .
H71B H -0.317922 0.350980 0.043276 0.096 Uiso 1 1 calc R U . . .
H71C H -0.146962 0.369871 0.053865 0.096 Uiso 1 1 calc R U . . .
C72 C 0.3903(8) 0.4300(7) 0.2097(5) 0.0544(17) Uani 0.6 1 d . . P H 2
H72A H 0.453636 0.399378 0.237677 0.065 Uiso 0.6 1 calc R U P H 2
H72B H 0.422013 0.505766 0.200381 0.065 Uiso 0.6 1 calc R U P H 2
C79 C 0.3069(13) 0.3673(10) 0.1068(7) 0.056(3) Uani 0.4 1 d . . P H 1
H79A H 0.295172 0.292319 0.060322 0.067 Uiso 0.4 1 calc R U P H 1
H79B H 0.352440 0.442403 0.100231 0.067 Uiso 0.4 1 calc R U P H 1
O4 O 0.2842(2) 0.44484(19) 0.59477(14) 0.0307(5) Uani 1 1 d . . . . .
H4 H 0.257692 0.506213 0.628796 0.046 Uiso 1 1 calc R U . . .
O6 O -0.2530(3) 0.24062(19) 0.62485(14) 0.0328(5) Uani 1 1 d . . . . .
O10 O 0.3607(3) 0.2216(2) 0.50701(16) 0.0381(5) Uani 1 1 d . . . . .
H10 H 0.398453 0.292862 0.508549 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2144(3) 0.3395(3) 0.60737(19) 0.0259(6) Uani 1 1 d . . . . .
C4 C 0.2550(3) 0.2281(3) 0.56134(18) 0.0277(6) Uani 1 1 d . . . . .
C10 C 0.1069(3) 0.3401(3) 0.66190(18) 0.0251(6) Uani 1 1 d . . . . .
H10A H 0.080250 0.415893 0.692467 0.030 Uiso 1 1 calc R U . . .
C13 C -0.0844(3) 0.2342(3) 0.73203(19) 0.0260(6) Uani 1 1 d . . . . .
H13A H -0.085745 0.322233 0.764898 0.031 Uiso 1 1 calc R U . . .
C15 C 0.0781(3) 0.1228(3) 0.6282(2) 0.0292(6) Uani 1 1 d . . . . .
H15 H 0.032245 0.048165 0.635177 0.035 Uiso 1 1 calc R U . . .
C16 C -0.3601(3) 0.1730(3) 0.7359(2) 0.0316(7) Uani 1 1 d . . . . .
C18 C 0.0360(3) 0.2319(3) 0.67335(19) 0.0264(6) Uani 1 1 d . . . . .
C29 C -0.3288(4) 0.1098(3) 0.7993(2) 0.0342(7) Uani 1 1 d . . . . .
H29A H -0.407429 0.112173 0.837686 0.041 Uiso 1 1 calc R U . . .
H29B H -0.327795 0.022207 0.767738 0.041 Uiso 1 1 calc R U . . .
C31 C 0.0825(4) 0.2223(3) 0.8471(2) 0.0369(7) Uani 1 1 d . . . . .
C33 C -0.2306(3) 0.1757(3) 0.68156(19) 0.0276(6) Uani 1 1 d . . . . .
H33 H -0.227588 0.088800 0.646568 0.033 Uiso 1 1 calc R U . . .
C34 C -0.0610(4) 0.1688(3) 0.7961(2) 0.0304(6) Uani 1 1 d . . . . .
H34 H -0.060559 0.080776 0.762531 0.036 Uiso 1 1 calc R U . . .
C44 C -0.1864(4) 0.1694(3) 0.8523(2) 0.0355(7) Uani 1 1 d . . . . .
H44A H -0.172276 0.124004 0.890845 0.043 Uiso 1 1 calc R U . . .
H44B H -0.189188 0.255302 0.887172 0.043 Uiso 1 1 calc R U . . .
C53 C -0.3836(4) 0.3019(3) 0.7816(2) 0.0397(8) Uani 1 1 d . . . . .
H53A H -0.310635 0.355745 0.823002 0.048 Uiso 0.6 1 calc R U P I 2
H53 H -0.372224 0.358562 0.751841 0.048 Uiso 0.4 1 calc R U P J 1
C54 C -0.2396(5) 0.1767(4) 0.5383(2) 0.0459(9) Uani 1 1 d . . . . .
H54A H -0.265501 0.224019 0.504182 0.069 Uiso 1 1 calc R U . . .
H54B H -0.303645 0.095698 0.520664 0.069 Uiso 1 1 calc R U . . .
H54C H -0.140206 0.166298 0.530165 0.069 Uiso 1 1 calc R U . . .
C64 C 0.1135(5) 0.3558(4) 0.8966(3) 0.0493(9) Uani 1 1 d . . . . .
H64A H 0.126802 0.402862 0.857901 0.074 Uiso 1 1 calc R U . . .
H64B H 0.201081 0.376081 0.933708 0.074 Uiso 1 1 calc R U . . .
H64C H 0.033069 0.376853 0.930857 0.074 Uiso 1 1 calc R U . . .
C67 C 0.1738(5) 0.1497(4) 0.8481(3) 0.0549(10) Uani 1 1 d . . . . .
H67A H 0.262445 0.183094 0.881395 0.066 Uiso 1 1 calc R U . . .
H67B H 0.150344 0.064475 0.815607 0.066 Uiso 1 1 calc R U . . .
C68 C -0.4941(4) 0.0956(4) 0.6779(3) 0.0425(8) Uani 1 1 d . . . . .
H68A H -0.479201 0.011607 0.649694 0.064 Uiso 1 1 calc R U . . .
H68B H -0.511288 0.132571 0.635355 0.064 Uiso 1 1 calc R U . . .
H68C H -0.577325 0.093283 0.711760 0.064 Uiso 1 1 calc R U . . .
C75 C -0.4975(9) 0.3469(7) 0.7691(5) 0.0582(18) Uani 0.6 1 d . . P K 2
H75A H -0.573083 0.296434 0.728321 0.070 Uiso 0.6 1 calc R U P K 2
H75B H -0.502923 0.429421 0.800914 0.070 Uiso 0.6 1 calc R U P K 2
C76 C -0.4216(10) 0.3430(8) 0.8663(6) 0.0397(19) Uani 0.4 1 d . . P K 1
H76A H -0.433637 0.288352 0.897630 0.048 Uiso 0.4 1 calc R U P K 1
H76B H -0.434950 0.425128 0.891762 0.048 Uiso 0.4 1 calc R U P K 1
C80 C 0.1860(4) 0.1210(3) 0.5728(2) 0.0302(6) Uani 1 1 d . . . . .
H80 H 0.212770 0.045141 0.542517 0.036 Uiso 1 1 calc R U . . .
O5 O 0.3187(2) 0.56080(19) 0.41420(14) 0.0323(5) Uani 1 1 d . . . . .
H5 H 0.264095 0.498998 0.380001 0.048 Uiso 1 1 calc R U . . .
O7 O -0.1271(2) 0.75904(19) 0.37990(14) 0.0325(5) Uani 1 1 d . . . . .
O9 O 0.5004(3) 0.7837(2) 0.49994(15) 0.0371(5) Uani 1 1 d . . . . .
H9 H 0.495658 0.714808 0.505737 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2973(3) 0.6652(3) 0.40050(18) 0.0260(6) Uani 1 1 d . . . . .
C8 C 0.1870(3) 0.6641(3) 0.34585(18) 0.0263(6) Uani 1 1 d . . . . .
H8A H 0.123780 0.588297 0.316415 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3913(3) 0.7768(3) 0.44529(19) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.1661(3) 0.7713(3) 0.33282(18) 0.0271(6) Uani 1 1 d . . . . .
C14 C 0.3702(3) 0.8834(3) 0.4329(2) 0.0300(6) Uani 1 1 d . . . . .
H14 H 0.432329 0.959518 0.462959 0.036 Uiso 1 1 calc R U . . .
C20 C 0.2598(3) 0.8810(3) 0.3774(2) 0.0301(6) Uani 1 1 d . . . . .
H20 H 0.248136 0.955328 0.369830 0.036 Uiso 1 1 calc R U . . .
C26 C -0.0767(3) 0.8241(3) 0.32378(19) 0.0277(6) Uani 1 1 d . . . . .
H26 H -0.033613 0.910957 0.359200 0.033 Uiso 1 1 calc R U . . .
C27 C 0.0422(3) 0.7671(3) 0.27421(19) 0.0288(6) Uani 1 1 d . . . . .
H27 H 0.000762 0.678463 0.242340 0.035 Uiso 1 1 calc R U . . .
C30 C -0.2048(4) 0.8275(3) 0.2690(2) 0.0332(7) Uani 1 1 d . . . . .
C39 C 0.0930(4) 0.8292(3) 0.2085(2) 0.0334(7) Uani 1 1 d . . . . .
H39 H 0.136515 0.917325 0.240504 0.040 Uiso 1 1 calc R U . . .
C46 C -0.1462(4) 0.8897(3) 0.2057(2) 0.0359(7) Uani 1 1 d . . . . .
H46A H -0.226954 0.888668 0.167859 0.043 Uiso 1 1 calc R U . . .
H46B H -0.102215 0.976892 0.237138 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0355(4) 0.8279(3) 0.1525(2) 0.0399(8) Uani 1 1 d . . . . .
H47A H -0.002302 0.871381 0.112734 0.048 Uiso 1 1 calc R U . . .
H47B H -0.079936 0.741700 0.118838 0.048 Uiso 1 1 calc R U . . .
C49 C 0.2078(5) 0.7717(4) 0.1568(2) 0.0452(9) Uani 1 1 d . . . . .
C51 C -0.3028(4) 0.9039(4) 0.3266(3) 0.0429(8) Uani 1 1 d . . . . .
H51A H -0.332140 0.868787 0.370597 0.064 Uiso 1 1 calc R U . . .
H51B H -0.388055 0.902473 0.292894 0.064 Uiso 1 1 calc R U . . .
H51C H -0.250894 0.989034 0.352978 0.064 Uiso 1 1 calc R U . . .
C56 C -0.0846(4) 0.8218(4) 0.4668(2) 0.0443(8) Uani 1 1 d . . . . .
H56A H 0.020064 0.835691 0.475576 0.067 Uiso 1 1 calc R U . . .
H56B H -0.129134 0.771966 0.499842 0.067 Uiso 1 1 calc R U . . .
H56C H -0.115206 0.901169 0.485151 0.067 Uiso 1 1 calc R U . . .
C59 C 0.1760(6) 0.6407(4) 0.1091(3) 0.0550(11) Uani 1 1 d . . . . .
H59A H 0.166657 0.594447 0.148350 0.083 Uiso 1 1 calc R U . . .
H59B H 0.253873 0.619075 0.072783 0.083 Uiso 1 1 calc R U . . .
H59C H 0.085867 0.619947 0.074099 0.083 Uiso 1 1 calc R U . . .
C62 C -0.2903(4) 0.6972(3) 0.2239(3) 0.0421(8) Uani 1 1 d . . . . .
H62A H -0.306244 0.641938 0.254668 0.051 Uiso 0.6 1 calc R U P L 2
H62 H -0.246713 0.640446 0.182237 0.051 Uiso 0.4 1 calc R U P M 1
C66 C 0.3367(5) 0.8438(5) 0.1543(3) 0.0591(11) Uani 1 1 d . . . . .
H66A H 0.407950 0.808415 0.120829 0.071 Uiso 1 1 calc R U . . .
H66B H 0.355244 0.929433 0.185947 0.071 Uiso 1 1 calc R U . . .
C73 C -0.3464(7) 0.6548(6) 0.1396(4) 0.0440(14) Uani 0.6 1 d . . P N 2
H73A H -0.332087 0.708111 0.107315 0.053 Uiso 0.6 1 calc R U P N 2
H73B H -0.398795 0.572805 0.114748 0.053 Uiso 0.6 1 calc R U P N 2
C78 C -0.4311(13) 0.6589(10) 0.2421(7) 0.054(3) Uani 0.4 1 d . . P N 1
H78A H -0.476165 0.714624 0.283560 0.065 Uiso 0.4 1 calc R U P N 1
H78B H -0.481514 0.577318 0.212958 0.065 Uiso 0.4 1 calc R U P N 1
O13 O -0.4716(10) 0.1536(8) 0.3595(6) 0.0341(19) Uani 0.25 1 d . . P O 2
H13 H -0.524643 0.181787 0.397875 0.051 Uiso 0.25 1 calc R U P O 2
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'
O O 0.0492 0.0322 '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
C58 O1 C22 114.7(2) . . ?
C1 O2 H2 109.5 . . ?
C6 O11 H11 109.5 . . ?
O2 C1 C6 120.5(3) . . ?
O2 C1 C19 120.0(3) . . ?
C19 C1 C6 119.5(3) . . ?
O11 C6 C1 116.4(3) . . ?
O11 C6 C24 124.0(3) . . ?
C24 C6 C1 119.5(3) . . ?
C22 C9 C41 107.4(3) . . ?
C43 C9 C22 111.0(2) . . ?
C43 C9 C41 111.3(3) . . ?
C43 C9 C61 109.3(3) . . ?
C61 C9 C22 108.5(3) . . ?
C61 C9 C41 109.2(3) . . ?
C24 C17 C25 120.0(3) . . ?
C28 C17 C24 117.8(3) . . ?
C28 C17 C25 122.0(3) . . ?
C1 C19 H19 119.9 . . ?
C28 C19 C1 120.1(3) . . ?
C28 C19 H19 119.9 . . ?
O1 C22 C9 110.2(2) . . ?
O1 C22 H22 107.7 . . ?
O1 C22 C25 109.4(2) . . ?
C9 C22 H22 107.7 . . ?
C25 C22 C9 113.8(2) . . ?
C25 C22 H22 107.7 . . ?
C6 C24 C17 121.6(3) . . ?
C6 C24 H24 119.2 . . ?
C17 C24 H24 119.2 . . ?
C17 C25 C22 112.4(2) . . ?
C17 C25 H25 107.6 . . ?
C17 C25 C40 111.2(3) . . ?
C22 C25 H25 107.6 . . ?
C22 C25 C40 110.3(2) . . ?
C40 C25 H25 107.6 . . ?
C17 C28 H28 119.3 . . ?
C19 C28 C17 121.4(3) . . ?
C19 C28 H28 119.3 . . ?
C25 C40 H40 107.3 . . ?
C42 C40 C25 110.6(3) . . ?
C42 C40 H40 107.3 . . ?
C45 C40 C25 112.0(3) . . ?
C45 C40 H40 107.3 . . ?
C45 C40 C42 112.0(3) . . ?
C9 C41 H41A 108.8 . . ?
C9 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C42 C41 C9 113.7(3) . . ?
C42 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C42 H42A 109.3 . . ?
C40 C42 H42B 109.3 . . ?
C41 C42 C40 111.8(3) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C9 C43 H43A 118.2 . . ?
C9 C43 H43 116.1 . . ?
C74 C43 C9 123.6(4) . . ?
C74 C43 H43A 118.2 . . ?
C77 C43 C9 127.7(6) . . ?
C77 C43 H43 116.1 . . ?
C52 C45 C40 118.2(3) . . ?
C69 C45 C40 119.9(4) . . ?
C69 C45 C52 121.9(4) . . ?
C45 C52 H52A 109.5 . . ?
C45 C52 H52B 109.5 . . ?
C45 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 C58 H58A 109.5 . . ?
O1 C58 H58B 109.5 . . ?
O1 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C9 C61 H61A 109.5 . . ?
C9 C61 H61B 109.5 . . ?
C9 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C45 C69 H69A 120.0 . . ?
C45 C69 H69B 120.0 . . ?
H69A C69 H69B 120.0 . . ?
C43 C74 H74A 120.0 . . ?
C43 C74 H74B 120.0 . . ?
H74A C74 H74B 120.0 . . ?
C43 C77 H77A 120.0 . . ?
C43 C77 H77B 120.0 . . ?
H77A C77 H77B 120.0 . . ?
C57 O3 C36 114.6(2) . . ?
C3 O8 H8 109.5 . . ?
C7 O12 H12 109.5 . . ?
O8 C3 C7 121.1(3) . . ?
O8 C3 C23 119.2(3) . . ?
C23 C3 C7 119.7(3) . . ?
O12 C7 C3 117.0(3) . . ?
O12 C7 C35 123.3(3) . . ?
C3 C7 H7 120.1 . . ?
C35 C7 C3 119.7(3) . . ?
C35 C7 H7 120.1 . . ?
C35 C21 C32 119.6(3) . . ?
C35 C21 C38 118.5(3) . . ?
C38 C21 C32 121.9(3) . . ?
C3 C23 H23 120.0 . . ?
C3 C23 O13 119.9(5) . . ?
C38 C23 C3 120.1(3) . . ?
C38 C23 H23 120.0 . . ?
C38 C23 O13 120.0(5) . . ?
C21 C32 H32 107.3 . . ?
C21 C32 C36 112.2(2) . . ?
C21 C32 C50 112.5(3) . . ?
C36 C32 H32 107.3 . . ?
C36 C32 C50 109.8(3) . . ?
C50 C32 H32 107.3 . . ?
C7 C35 C21 121.1(3) . . ?
C7 C35 H35 119.4 . . ?
C21 C35 H35 119.4 . . ?
O3 C36 C32 110.4(2) . . ?
O3 C36 H36 107.6 . . ?
O3 C36 C37 109.7(2) . . ?
C32 C36 H36 107.6 . . ?
C32 C36 C37 113.7(3) . . ?
C37 C36 H36 107.6 . . ?
C60 C37 C36 110.8(3) . . ?
C60 C37 C63 110.0(3) . . ?
C60 C37 C65 111.1(3) . . ?
C63 C37 C36 108.3(3) . . ?
C63 C37 C65 108.8(3) . . ?
C65 C37 C36 107.7(3) . . ?
C21 C38 H38 119.6 . . ?
C23 C38 C21 120.9(3) . . ?
C23 C38 H38 119.6 . . ?
H48A C48 H48B 108.0 . . ?
C50 C48 H48A 109.4 . . ?
C50 C48 H48B 109.4 . . ?
C50 C48 C65 111.0(3) . . ?
C65 C48 H48A 109.4 . . ?
C65 C48 H48B 109.4 . . ?
C32 C50 H50 107.3 . . ?
C48 C50 C32 110.1(3) . . ?
C48 C50 H50 107.3 . . ?
C55 C50 C32 112.7(3) . . ?
C55 C50 C48 111.9(3) . . ?
C55 C50 H50 107.3 . . ?
C70 C55 C50 120.1(5) . . ?
C70 C55 C71 122.3(5) . . ?
C71 C55 C50 117.5(4) . . ?
O3 C57 H57A 109.5 . . ?
O3 C57 H57B 109.5 . . ?
O3 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C37 C60 H60A 115.6 . . ?
C37 C60 H60 120.7 . . ?
C72 C60 C37 128.8(5) . . ?
C72 C60 H60A 115.6 . . ?
C79 C60 C37 118.6(5) . . ?
C79 C60 H60 120.7 . . ?
C37 C63 H63A 109.5 . . ?
C37 C63 H63B 109.5 . . ?
C37 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C37 C65 H65A 108.8 . . ?
C37 C65 H65B 108.8 . . ?
C48 C65 C37 113.9(3) . . ?
C48 C65 H65A 108.8 . . ?
C48 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C55 C70 H70A 120.0 . . ?
C55 C70 H70B 120.0 . . ?
H70A C70 H70B 120.0 . . ?
C55 C71 H71A 109.5 . . ?
C55 C71 H71B 109.5 . . ?
C55 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C72 H72A 120.0 . . ?
C60 C72 H72B 120.0 . . ?
H72A C72 H72B 120.0 . . ?
C60 C79 H79A 120.0 . . ?
C60 C79 H79B 120.0 . . ?
H79A C79 H79B 120.0 . . ?
C2 O4 H4 109.5 . . ?
C54 O6 C33 115.2(2) . . ?
C4 O10 H10 109.5 . . ?
O4 C2 C4 117.6(3) . . ?
O4 C2 C10 122.4(3) . . ?
C10 C2 C4 120.0(2) . . ?
O10 C4 C2 122.8(3) . . ?
O10 C4 C80 118.6(3) . . ?
C80 C4 C2 118.6(3) . . ?
C2 C10 H10A 119.2 . . ?
C2 C10 C18 121.7(3) . . ?
C18 C10 H10A 119.2 . . ?
C18 C13 H13A 107.9 . . ?
C18 C13 C33 111.0(2) . . ?
C18 C13 C34 111.8(3) . . ?
C33 C13 H13A 107.9 . . ?
C33 C13 C34 110.2(2) . . ?
C34 C13 H13A 107.9 . . ?
C18 C15 H15 119.4 . . ?
C18 C15 C80 121.1(3) . . ?
C80 C15 H15 119.4 . . ?
C33 C16 C29 107.4(3) . . ?
C53 C16 C29 111.0(3) . . ?
C53 C16 C33 110.9(2) . . ?
C53 C16 C68 109.9(3) . . ?
C68 C16 C29 109.0(3) . . ?
C68 C16 C33 108.7(3) . . ?
C10 C18 C13 120.8(3) . . ?
C15 C18 C10 117.7(3) . . ?
C15 C18 C13 121.4(3) . . ?
C16 C29 H29A 108.9 . . ?
C16 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C44 C29 C16 113.4(3) . . ?
C44 C29 H29A 108.9 . . ?
C44 C29 H29B 108.9 . . ?
C64 C31 C34 117.5(3) . . ?
C67 C31 C34 120.2(4) . . ?
C67 C31 C64 122.3(4) . . ?
O6 C33 C13 109.4(2) . . ?
O6 C33 C16 108.6(2) . . ?
O6 C33 H33 107.9 . . ?
C13 C33 C16 114.8(2) . . ?
C13 C33 H33 107.9 . . ?
C16 C33 H33 107.9 . . ?
C13 C34 H34 107.2 . . ?
C31 C34 C13 112.3(2) . . ?
C31 C34 H34 107.2 . . ?
C31 C34 C44 112.3(3) . . ?
C44 C34 C13 110.3(3) . . ?
C44 C34 H34 107.2 . . ?
C29 C44 C34 111.1(3) . . ?
C29 C44 H44A 109.4 . . ?
C29 C44 H44B 109.4 . . ?
C34 C44 H44A 109.4 . . ?
C34 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C16 C53 H53A 117.0 . . ?
C16 C53 H53 118.1 . . ?
C75 C53 C16 125.9(5) . . ?
C75 C53 H53A 117.0 . . ?
C76 C53 C16 123.7(4) . . ?
C76 C53 H53 118.1 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C31 C64 H64A 109.5 . . ?
C31 C64 H64B 109.5 . . ?
C31 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C31 C67 H67A 120.0 . . ?
C31 C67 H67B 120.0 . . ?
H67A C67 H67B 120.0 . . ?
C16 C68 H68A 109.5 . . ?
C16 C68 H68B 109.5 . . ?
C16 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C53 C75 H75A 120.0 . . ?
C53 C75 H75B 120.0 . . ?
H75A C75 H75B 120.0 . . ?
C53 C76 H76A 120.0 . . ?
C53 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
C4 C80 C15 120.9(3) . . ?
C4 C80 H80 119.6 . . ?
C15 C80 H80 119.6 . . ?
C5 O5 H5 109.5 . . ?
C56 O7 C26 115.9(2) . . ?
C11 O9 H9 109.5 . . ?
O5 C5 C8 122.5(3) . . ?
O5 C5 C11 117.6(3) . . ?
C8 C5 C11 120.0(3) . . ?
C5 C8 H8A 119.1 . . ?
C5 C8 C12 121.8(3) . . ?
C12 C8 H8A 119.1 . . ?
O9 C11 C5 122.6(3) . . ?
O9 C11 C14 119.0(3) . . ?
C14 C11 C5 118.4(3) . . ?
C8 C12 C27 120.3(3) . . ?
C20 C12 C8 117.7(3) . . ?
C20 C12 C27 122.0(3) . . ?
C11 C14 H14 119.4 . . ?
C11 C14 C20 121.2(3) . . ?
C20 C14 H14 119.4 . . ?
C12 C20 H20 119.5 . . ?
C14 C20 C12 121.0(3) . . ?
C14 C20 H20 119.5 . . ?
O7 C26 H26 107.7 . . ?
O7 C26 C27 109.3(2) . . ?
O7 C26 C30 109.3(2) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C30 114.9(3) . . ?
C30 C26 H26 107.7 . . ?
C12 C27 C26 111.4(2) . . ?
C12 C27 H27 107.5 . . ?
C12 C27 C39 111.6(3) . . ?
C26 C27 H27 107.5 . . ?
C26 C27 C39 111.1(2) . . ?
C39 C27 H27 107.5 . . ?
C46 C30 C26 107.9(3) . . ?
C46 C30 C51 109.6(3) . . ?
C51 C30 C26 108.6(3) . . ?
C62 C30 C26 110.3(3) . . ?
C62 C30 C46 111.5(3) . . ?
C62 C30 C51 108.8(3) . . ?
C27 C39 H39 107.4 . . ?
C47 C39 C27 110.3(3) . . ?
C47 C39 H39 107.4 . . ?
C49 C39 C27 112.1(3) . . ?
C49 C39 H39 107.4 . . ?
C49 C39 C47 112.0(3) . . ?
C30 C46 H46A 109.0 . . ?
C30 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 C30 113.1(3) . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
C46 C47 C39 110.8(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C59 C49 C39 118.7(4) . . ?
C66 C49 C39 119.9(4) . . ?
C66 C49 C59 121.5(4) . . ?
C30 C51 H51A 109.5 . . ?
C30 C51 H51B 109.5 . . ?
C30 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C56 H56A 109.5 . . ?
O7 C56 H56B 109.5 . . ?
O7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C59 H59A 109.5 . . ?
C49 C59 H59B 109.5 . . ?
C49 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C30 C62 H62A 118.2 . . ?
C30 C62 H62 119.0 . . ?
C73 C62 C30 123.6(4) . . ?
C73 C62 H62A 118.2 . . ?
C78 C62 C30 122.0(6) . . ?
C78 C62 H62 119.0 . . ?
C49 C66 H66A 120.0 . . ?
C49 C66 H66B 120.0 . . ?
H66A C66 H66B 120.0 . . ?
C62 C73 H73A 120.0 . . ?
C62 C73 H73B 120.0 . . ?
H73A C73 H73B 120.0 . . ?
C62 C78 H78A 120.0 . . ?
C62 C78 H78B 120.0 . . ?
H78A C78 H78B 120.0 . . ?
C23 O13 H13 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.438(4) . ?
O1 C58 1.427(4) . ?
O2 H2 0.8400 . ?
O2 C1 1.364(4) . ?
O11 H11 0.8400 . ?
O11 C6 1.358(4) . ?
C1 C6 1.406(4) . ?
C1 C19 1.387(4) . ?
C6 C24 1.383(4) . ?
C9 C22 1.541(4) . ?
C9 C41 1.543(5) . ?
C9 C43 1.517(5) . ?
C9 C61 1.533(5) . ?
C17 C24 1.396(4) . ?
C17 C25 1.508(4) . ?
C17 C28 1.396(4) . ?
C19 H19 0.9500 . ?
C19 C28 1.384(5) . ?
C22 H22 1.0000 . ?
C22 C25 1.538(4) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C40 1.558(4) . ?
C28 H28 0.9500 . ?
C40 H40 1.0000 . ?
C40 C42 1.531(5) . ?
C40 C45 1.515(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.524(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9500 . ?
C43 H43 0.9500 . ?
C43 C74 1.369(8) . ?
C43 C77 1.327(11) . ?
C45 C52 1.478(6) . ?
C45 C69 1.338(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C69 H69A 0.9500 . ?
C69 H69B 0.9500 . ?
C74 H74A 0.9500 . ?
C74 H74B 0.9500 . ?
C77 H77A 0.9500 . ?
C77 H77B 0.9500 . ?
O3 C36 1.437(4) . ?
O3 C57 1.429(4) . ?
O8 H8 0.8400 . ?
O8 C3 1.375(4) . ?
O12 H12 0.8400 . ?
O12 C7 1.355(4) . ?
C3 C7 1.392(4) . ?
C3 C23 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C35 1.388(5) . ?
C21 C32 1.515(4) . ?
C21 C35 1.389(4) . ?
C21 C38 1.395(4) . ?
C23 H23 0.9500 . ?
C23 C38 1.385(5) . ?
C23 O13 1.389(9) . ?
C32 H32 1.0000 . ?
C32 C36 1.531(5) . ?
C32 C50 1.556(4) . ?
C35 H35 0.9500 . ?
C36 H36 1.0000 . ?
C36 C37 1.543(5) . ?
C37 C60 1.515(5) . ?
C37 C63 1.531(5) . ?
C37 C65 1.538(5) . ?
C38 H38 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C50 1.523(5) . ?
C48 C65 1.526(6) . ?
C50 H50 1.0000 . ?
C50 C55 1.515(6) . ?
C55 C70 1.346(7) . ?
C55 C71 1.474(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60A 0.9500 . ?
C60 H60 0.9500 . ?
C60 C72 1.326(8) . ?
C60 C79 1.382(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C70 H70A 0.9500 . ?
C70 H70B 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9500 . ?
C72 H72B 0.9500 . ?
C79 H79A 0.9500 . ?
C79 H79B 0.9500 . ?
O4 H4 0.8400 . ?
O4 C2 1.376(3) . ?
O6 C33 1.443(3) . ?
O6 C54 1.418(4) . ?
O10 H10 0.8400 . ?
O10 C4 1.359(4) . ?
C2 C4 1.406(4) . ?
C2 C10 1.379(4) . ?
C4 C80 1.383(4) . ?
C10 H10A 0.9500 . ?
C10 C18 1.398(4) . ?
C13 H13A 1.0000 . ?
C13 C18 1.516(4) . ?
C13 C33 1.537(4) . ?
C13 C34 1.554(4) . ?
C15 H15 0.9500 . ?
C15 C18 1.388(4) . ?
C15 C80 1.390(5) . ?
C16 C29 1.544(4) . ?
C16 C33 1.542(4) . ?
C16 C53 1.512(5) . ?
C16 C68 1.538(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C44 1.527(5) . ?
C31 C34 1.516(5) . ?
C31 C64 1.482(6) . ?
C31 C67 1.328(6) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C34 C44 1.528(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C53 H53A 0.9500 . ?
C53 H53 0.9500 . ?
C53 C75 1.335(9) . ?
C53 C76 1.417(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C67 H67A 0.9500 . ?
C67 H67B 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C75 H75A 0.9500 . ?
C75 H75B 0.9500 . ?
C76 H76A 0.9500 . ?
C76 H76B 0.9500 . ?
C80 H80 0.9500 . ?
O5 H5 0.8400 . ?
O5 C5 1.372(3) . ?
O7 C26 1.435(3) . ?
O7 C56 1.417(4) . ?
O9 H9 0.8400 . ?
O9 C11 1.354(4) . ?
C5 C8 1.385(4) . ?
C5 C11 1.408(4) . ?
C8 H8A 0.9500 . ?
C8 C12 1.398(4) . ?
C11 C14 1.386(4) . ?
C12 C20 1.392(4) . ?
C12 C27 1.514(4) . ?
C14 H14 0.9500 . ?
C14 C20 1.390(5) . ?
C20 H20 0.9500 . ?
C26 H26 1.0000 . ?
C26 C27 1.532(4) . ?
C26 C30 1.536(5) . ?
C27 H27 1.0000 . ?
C27 C39 1.551(4) . ?
C30 C46 1.535(4) . ?
C30 C51 1.535(5) . ?
C30 C62 1.529(5) . ?
C39 H39 1.0000 . ?
C39 C47 1.532(5) . ?
C39 C49 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.518(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 C59 1.452(6) . ?
C49 C66 1.365(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C62 H62A 0.9500 . ?
C62 H62 0.9500 . ?
C62 C73 1.400(8) . ?
C62 C78 1.402(12) . ?
C66 H66A 0.9500 . ?
C66 H66B 0.9500 . ?
C73 H73A 0.9500 . ?
C73 H73B 0.9500 . ?
C78 H78A 0.9500 . ?
C78 H78B 0.9500 . ?
O13 H13 0.8400 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C22 C25 C17 -54.6(3) . . . . ?
O1 C22 C25 C40 -179.3(2) . . . . ?
O2 C1 C6 O11 2.3(4) . . . . ?
O2 C1 C6 C24 -175.4(3) . . . . ?
O2 C1 C19 C28 175.2(3) . . . . ?
O11 C6 C24 C17 -178.2(3) . . . . ?
C1 C6 C24 C17 -0.8(5) . . . . ?
C1 C19 C28 C17 1.1(5) . . . . ?
C6 C1 C19 C28 -3.1(5) . . . . ?
C9 C22 C25 C17 -178.4(2) . . . . ?
C9 C22 C25 C40 56.8(3) . . . . ?
C9 C41 C42 C40 -56.4(4) . . . . ?
C17 C25 C40 C42 -179.2(3) . . . . ?
C17 C25 C40 C45 55.1(4) . . . . ?
C19 C1 C6 O11 -179.5(3) . . . . ?
C19 C1 C6 C24 2.9(4) . . . . ?
C22 C9 C41 C42 55.1(4) . . . . ?
C22 C9 C43 C74 -139.7(5) . . . . ?
C22 C9 C43 C77 112.1(7) . . . . ?
C22 C25 C40 C42 -53.8(3) . . . . ?
C22 C25 C40 C45 -179.5(3) . . . . ?
C24 C17 C25 C22 116.4(3) . . . . ?
C24 C17 C25 C40 -119.4(3) . . . . ?
C24 C17 C28 C19 1.0(4) . . . . ?
C25 C17 C24 C6 175.8(3) . . . . ?
C25 C17 C28 C19 -175.9(3) . . . . ?
C25 C40 C42 C41 54.0(4) . . . . ?
C25 C40 C45 C52 55.2(4) . . . . ?
C25 C40 C45 C69 -126.1(4) . . . . ?
C28 C17 C24 C6 -1.1(4) . . . . ?
C28 C17 C25 C22 -66.8(4) . . . . ?
C28 C17 C25 C40 57.4(4) . . . . ?
C41 C9 C22 O1 -179.3(2) . . . . ?
C41 C9 C22 C25 -55.9(3) . . . . ?
C41 C9 C43 C74 -20.1(6) . . . . ?
C41 C9 C43 C77 -128.3(7) . . . . ?
C42 C40 C45 C52 -69.7(4) . . . . ?
C42 C40 C45 C69 109.0(4) . . . . ?
C43 C9 C22 O1 -57.4(3) . . . . ?
C43 C9 C22 C25 66.0(3) . . . . ?
C43 C9 C41 C42 -66.6(4) . . . . ?
C45 C40 C42 C41 179.7(3) . . . . ?
C58 O1 C22 C9 -123.8(3) . . . . ?
C58 O1 C22 C25 110.3(3) . . . . ?
C61 C9 C22 O1 62.7(3) . . . . ?
C61 C9 C22 C25 -173.9(3) . . . . ?
C61 C9 C41 C42 172.6(3) . . . . ?
C61 C9 C43 C74 100.7(5) . . . . ?
C61 C9 C43 C77 -7.5(8) . . . . ?
O3 C36 C37 C60 -57.2(4) . . . . ?
O3 C36 C37 C63 63.6(3) . . . . ?
O3 C36 C37 C65 -178.9(3) . . . . ?
O8 C3 C7 O12 2.9(5) . . . . ?
O8 C3 C7 C35 -175.6(3) . . . . ?
O8 C3 C23 C38 175.1(3) . . . . ?
O8 C3 C23 O13 -1.5(6) . . . . ?
O12 C7 C35 C21 -178.6(3) . . . . ?
C3 C7 C35 C21 -0.2(5) . . . . ?
C3 C23 C38 C21 1.3(5) . . . . ?
C7 C3 C23 C38 -2.5(5) . . . . ?
C7 C3 C23 O13 -179.1(5) . . . . ?
C21 C32 C36 O3 -53.0(3) . . . . ?
C21 C32 C36 C37 -176.7(2) . . . . ?
C21 C32 C50 C48 177.9(3) . . . . ?
C21 C32 C50 C55 52.2(4) . . . . ?
C23 C3 C7 O12 -179.6(3) . . . . ?
C23 C3 C7 C35 1.9(5) . . . . ?
C32 C21 C35 C7 177.4(3) . . . . ?
C32 C21 C38 C23 -177.9(3) . . . . ?
C32 C36 C37 C60 66.9(3) . . . . ?
C32 C36 C37 C63 -172.3(3) . . . . ?
C32 C36 C37 C65 -54.8(4) . . . . ?
C32 C50 C55 C70 -129.1(4) . . . . ?
C32 C50 C55 C71 52.5(5) . . . . ?
C35 C21 C32 C36 109.9(3) . . . . ?
C35 C21 C32 C50 -125.6(3) . . . . ?
C35 C21 C38 C23 0.5(5) . . . . ?
C36 C32 C50 C48 -56.4(4) . . . . ?
C36 C32 C50 C55 177.9(3) . . . . ?
C36 C37 C60 C72 115.0(6) . . . . ?
C36 C37 C60 C79 -143.2(7) . . . . ?
C36 C37 C65 C48 54.1(4) . . . . ?
C38 C21 C32 C36 -71.8(4) . . . . ?
C38 C21 C32 C50 52.7(4) . . . . ?
C38 C21 C35 C7 -1.0(5) . . . . ?
C48 C50 C55 C70 106.2(5) . . . . ?
C48 C50 C55 C71 -72.2(5) . . . . ?
C50 C32 C36 O3 -178.9(2) . . . . ?
C50 C32 C36 C37 57.4(3) . . . . ?
C50 C48 C65 C37 -57.0(5) . . . . ?
C57 O3 C36 C32 106.4(3) . . . . ?
C57 O3 C36 C37 -127.5(3) . . . . ?
C60 C37 C65 C48 -67.4(4) . . . . ?
C63 C37 C60 C72 -4.7(7) . . . . ?
C63 C37 C60 C79 97.1(7) . . . . ?
C63 C37 C65 C48 171.2(3) . . . . ?
C65 C37 C60 C72 -125.4(6) . . . . ?
C65 C37 C60 C79 -23.5(7) . . . . ?
C65 C48 C50 C32 56.3(4) . . . . ?
C65 C48 C50 C55 -177.6(3) . . . . ?
O4 C2 C4 O10 1.2(4) . . . . ?
O4 C2 C4 C80 -179.8(3) . . . . ?
O4 C2 C10 C18 179.3(3) . . . . ?
O10 C4 C80 C15 179.5(3) . . . . ?
C2 C4 C80 C15 0.5(5) . . . . ?
C2 C10 C18 C13 -178.5(3) . . . . ?
C2 C10 C18 C15 0.4(4) . . . . ?
C4 C2 C10 C18 0.2(4) . . . . ?
C10 C2 C4 O10 -179.6(3) . . . . ?
C10 C2 C4 C80 -0.7(4) . . . . ?
C13 C34 C44 C29 56.4(3) . . . . ?
C16 C29 C44 C34 -58.3(4) . . . . ?
C18 C13 C33 O6 -57.9(3) . . . . ?
C18 C13 C33 C16 179.7(2) . . . . ?
C18 C13 C34 C31 55.6(3) . . . . ?
C18 C13 C34 C44 -178.3(2) . . . . ?
C18 C15 C80 C4 0.1(5) . . . . ?
C29 C16 C33 O6 -176.8(2) . . . . ?
C29 C16 C33 C13 -53.9(3) . . . . ?
C29 C16 C53 C75 -126.1(5) . . . . ?
C29 C16 C53 C76 -20.4(7) . . . . ?
C31 C34 C44 C29 -177.4(3) . . . . ?
C33 C13 C18 C10 107.6(3) . . . . ?
C33 C13 C18 C15 -71.2(4) . . . . ?
C33 C13 C34 C31 179.5(3) . . . . ?
C33 C13 C34 C44 -54.4(3) . . . . ?
C33 C16 C29 C44 54.7(3) . . . . ?
C33 C16 C53 C75 114.8(5) . . . . ?
C33 C16 C53 C76 -139.6(6) . . . . ?
C34 C13 C18 C10 -129.0(3) . . . . ?
C34 C13 C18 C15 52.2(4) . . . . ?
C34 C13 C33 O6 177.7(2) . . . . ?
C34 C13 C33 C16 55.3(3) . . . . ?
C53 C16 C29 C44 -66.6(4) . . . . ?
C53 C16 C33 O6 -55.4(3) . . . . ?
C53 C16 C33 C13 67.4(3) . . . . ?
C54 O6 C33 C13 106.5(3) . . . . ?
C54 O6 C33 C16 -127.5(3) . . . . ?
C64 C31 C34 C13 57.1(4) . . . . ?
C64 C31 C34 C44 -67.9(4) . . . . ?
C67 C31 C34 C13 -124.6(4) . . . . ?
C67 C31 C34 C44 110.4(4) . . . . ?
C68 C16 C29 C44 172.2(3) . . . . ?
C68 C16 C33 O6 65.4(3) . . . . ?
C68 C16 C33 C13 -171.7(3) . . . . ?
C68 C16 C53 C75 -5.4(6) . . . . ?
C68 C16 C53 C76 100.2(6) . . . . ?
C80 C15 C18 C10 -0.6(5) . . . . ?
C80 C15 C18 C13 178.3(3) . . . . ?
O5 C5 C8 C12 179.7(3) . . . . ?
O5 C5 C11 O9 0.4(4) . . . . ?
O5 C5 C11 C14 -179.3(3) . . . . ?
O7 C26 C27 C12 -58.6(3) . . . . ?
O7 C26 C27 C39 176.3(2) . . . . ?
O7 C26 C30 C46 -176.2(2) . . . . ?
O7 C26 C30 C51 65.1(3) . . . . ?
O7 C26 C30 C62 -54.1(3) . . . . ?
O9 C11 C14 C20 179.9(3) . . . . ?
C5 C8 C12 C20 -0.5(4) . . . . ?
C5 C8 C12 C27 -178.5(3) . . . . ?
C5 C11 C14 C20 -0.4(4) . . . . ?
C8 C5 C11 O9 179.6(3) . . . . ?
C8 C5 C11 C14 -0.1(4) . . . . ?
C8 C12 C20 C14 0.0(4) . . . . ?
C8 C12 C27 C26 106.2(3) . . . . ?
C8 C12 C27 C39 -129.0(3) . . . . ?
C11 C5 C8 C12 0.6(4) . . . . ?
C11 C14 C20 C12 0.4(5) . . . . ?
C12 C27 C39 C47 -177.8(3) . . . . ?
C12 C27 C39 C49 56.7(4) . . . . ?
C20 C12 C27 C26 -71.7(3) . . . . ?
C20 C12 C27 C39 53.1(4) . . . . ?
C26 C27 C39 C47 -52.8(3) . . . . ?
C26 C27 C39 C49 -178.3(3) . . . . ?
C26 C30 C46 C47 55.7(4) . . . . ?
C26 C30 C62 C73 -138.7(5) . . . . ?
C26 C30 C62 C78 113.9(7) . . . . ?
C27 C12 C20 C14 178.0(3) . . . . ?
C27 C26 C30 C46 -52.8(3) . . . . ?
C27 C26 C30 C51 -171.6(3) . . . . ?
C27 C26 C30 C62 69.2(3) . . . . ?
C27 C39 C47 C46 56.3(4) . . . . ?
C27 C39 C49 C59 57.4(4) . . . . ?
C27 C39 C49 C66 -124.1(4) . . . . ?
C30 C26 C27 C12 178.1(2) . . . . ?
C30 C26 C27 C39 53.0(3) . . . . ?
C30 C46 C47 C39 -59.6(4) . . . . ?
C46 C30 C62 C73 -18.9(6) . . . . ?
C46 C30 C62 C78 -126.2(6) . . . . ?
C47 C39 C49 C59 -67.2(4) . . . . ?
C47 C39 C49 C66 111.4(4) . . . . ?
C49 C39 C47 C46 -178.1(3) . . . . ?
C51 C30 C46 C47 173.8(3) . . . . ?
C51 C30 C62 C73 102.1(5) . . . . ?
C51 C30 C62 C78 -5.2(7) . . . . ?
C56 O7 C26 C27 106.5(3) . . . . ?
C56 O7 C26 C30 -126.9(3) . . . . ?
C62 C30 C46 C47 -65.7(4) . . . . ?
O13 C23 C38 C21 177.9(5) . . . . ?
