#------------------------------------------------------------------------------
#$Date: 2022-02-04 02:42:16 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272515 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566283.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_1566283
loop_
_publ_author_name
'Cao, Hai-Yan'
'Yi, Cheng'
'Sun, Sen-Feng'
'Li, Yong'
'Liu, Yun-Bao'
_publ_section_title
;
 Anti-inflammatory Dimeric Tetrahydroxanthones from an Endophytic
 Muyocopron laterale.
;
_journal_issue                   1
_journal_name_full               'Journal of natural products'
_journal_page_first              148
_journal_page_last               161
_journal_paper_doi               10.1021/acs.jnatprod.1c00878
_journal_volume                  85
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H34 O12, H2 O, C H4 O'
_chemical_formula_sum            'C33 H40 O14'
_chemical_formula_weight         660.65
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                85.062(2)
_cell_angle_beta                 88.911(2)
_cell_angle_gamma                86.614(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2806(2)
_cell_length_b                   9.8268(3)
_cell_length_c                   11.0309(3)
_cell_measurement_reflns_used    21867
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.6300
_cell_measurement_theta_min      3.9900
_cell_volume                     784.83(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     35.00 121.00   0.50    0.05    --   47.45  37.00 -30.00  172
  2  ω     25.00 120.00   0.50    0.05    --   47.45  77.00-150.00  190
  3  ω     35.00 121.00   0.50    0.05    --   47.45  37.00-120.00  172
  4  ω     25.00 120.00   0.50    0.05    --   47.45  77.00 -60.00  190
  5  ω     25.00 120.00   0.50    0.05    --   47.45  77.00 -30.00  190
  6  ω     25.00 120.00   0.50    0.05    --   47.45  77.00 150.00  190
  7  ω     16.00  42.00   0.50    0.05    --   40.00  81.00  37.05   52
  8  ω    -18.00  18.00   0.50    0.05    --   16.00 101.00  54.59   72
  9  ω    -41.00 -10.00   0.50    0.05    --    4.00 120.00  42.91   62
 10  ω     -9.00  22.00   0.50    0.05    --   24.00  99.00  75.17   62
 11  ω      7.00  42.00   0.50    0.05    --   36.00  90.00 123.37   70
 12  ω     28.00 125.00   0.50    0.05    --   52.00  79.00-111.49  194
 13  ω     29.00 125.00   0.50    0.05    --   52.00  77.00 -28.98  192
 14  ω     81.00 176.00   0.50    0.09    --  103.25  77.00  30.00  190
 15  ω     37.00 132.00   0.50    0.05    --   60.00  78.00 152.10  190
 16  ω     29.00 125.00   0.50    0.05    --   52.00  78.00 117.24  192
 17  ω     43.00 137.00   0.50    0.05    --   64.00  72.00  79.54  188
 18  ω     30.00 125.00   0.50    0.05    --   52.00  76.00  60.27  190
 19  ω     52.00  77.00   0.50    0.05    --   72.00  73.00 -75.19   50
 20  ω     92.00 176.00   0.50    0.09    --  103.25 101.00-138.00  168
 21  ω     74.00  99.00   0.50    0.09    --  103.25 -77.00 120.00   50
 22  ω     31.00  73.00   0.50    0.09    --  103.25 -77.00 120.00   84
 23  ω    -26.00  46.00   0.50    0.05    --   47.45 -37.00 150.00  144
 24  ω     34.00  74.00   0.50    0.09    --  103.25 -61.00  30.00   80
 25  ω     32.00  72.00   0.50    0.09    --  103.25 -61.00 -30.00   80
 26  ω     31.00  74.00   0.50    0.09    --  103.25 -61.00 -60.00   86
 27  ω     39.00  73.00   0.50    0.09    --  103.25 -94.00 -90.00   68
 28  ω     33.00 111.00   0.50    0.09    --  103.25-125.00-120.00  156
 29  ω     33.00 105.00   0.50    0.09    --  103.25-125.00 -90.00  144
 30  ω     48.00  74.00   0.50    0.09    --  103.25-125.00  30.00   52
 31  ω     77.00 107.00   0.50    0.09    --  103.25-125.00  30.00   60
 32  ω     31.00 106.00   0.50    0.09    --  103.25-101.00 116.00  150
 33  ω    -11.00  82.00   0.50    0.05    --   47.45-101.00 116.00  186
 34  ω   -106.00 -28.00   0.50    0.09    -- -101.00 101.00-138.00  156
 35  ω   -110.00 -61.00   0.50    0.09    -- -101.00 125.00 -90.00   98
 36  ω   -104.00 -70.00   0.50    0.09    -- -101.00 125.00  30.00   68
 37  ω    -56.00 -29.00   0.50    0.09    -- -101.00 125.00  30.00   54
 38  ω   -112.00 -28.00   0.50    0.09    -- -101.00 125.00   0.00  168
 39  ω    -82.00  18.00   0.50    0.05    --  -47.45 101.00-138.00  200
 40  ω    -65.00 -28.00   0.50    0.09    -- -101.00  61.00 -60.00   74
 41  ω    -67.00 -29.00   0.50    0.09    -- -101.00  61.00-150.00   76
 42  ω    -57.00 -29.00   0.50    0.09    -- -101.00  61.00-180.00   56
 43  ω    -68.00 -31.00   0.50    0.09    -- -101.00  61.00  60.00   74
 44  ω   -121.00 -35.00   0.50    0.05    --  -47.45 -37.00  60.00  172
 45  ω   -137.00 -40.00   0.50    0.05    --  -64.00 -80.00 175.17  194
 46  ω    -87.00 -61.00   0.50    0.09    --  -84.00 -80.00  54.22   52
 47  ω   -113.00 -79.00   0.50    0.09    -- -101.00 -80.00 141.00   68
 48  ω   -149.00-124.00   0.50    0.09    --  -84.00 -80.00  54.22   50
 49  ω   -154.00-121.00   0.50    0.09    -- -101.00 -79.00  68.33   66
 50  ω   -144.00-117.00   0.50    0.09    -- -101.00 -80.00 141.00   54
 51  ω   -116.00 -77.00   0.50    0.09    -- -101.00 -79.00  68.33   78
 52  ω   -132.00 -36.00   0.50    0.05    --  -60.00 -80.00  15.21  192
 53  ω   -123.00 -80.00   0.50    0.09    -- -101.00 -78.00 -19.28   86
 54  ω   -150.00-124.00   0.50    0.09    -- -101.00 -78.00 -19.28   52
 55  ω   -137.00 -45.00   0.50    0.05    --  -68.00 -77.00  82.24  184
 56  ω   -121.00 -77.00   0.50    0.09    -- -101.00 -80.00 -56.29   88
 57  ω   -167.00-125.00   0.50    0.09    -- -101.00 -80.00 -56.29   84
 58  ω   -160.00-117.00   0.50    0.09    --  -88.00 -76.00 -26.11   86
 59  ω   -171.00 -79.00   0.50    0.09    -- -101.00 -78.00-174.22  184
 60  ω    -82.00 -56.00   0.50    0.09    --  -76.00 -76.00-166.65   52
 61  ω   -132.00 -38.00   0.50    0.05    --  -60.00 -75.00-139.00  188
 62  ω    -93.00 -66.00   0.50    0.09    --  -88.00 -76.00 -26.11   54
 63  ω    -87.00 -60.00   0.50    0.09    --  -80.00 -74.00 -52.15   54
 64  ω    -91.00 -62.00   0.50    0.09    --  -84.00 -75.00 122.90   58
 65  ω    -94.00 -62.00   0.50    0.09    --  -84.00 -75.00 156.12   64
 66  ω   -104.00 -71.00   0.50    0.09    --  -92.00 -75.00 178.42   66
 67  ω    -96.00 -63.00   0.50    0.09    --  -84.00 -73.00 141.32   66
 68  ω   -173.00 -80.00   0.50    0.09    -- -101.00 -75.00 148.28  186
 69  ω    -81.00 -55.00   0.50    0.09    --  -76.00 -73.00 -37.73   52
 70  ω   -111.00 -63.00   0.50    0.09    --  -84.00 -73.00-115.69   96
 71  ω   -111.00 -80.00   0.50    0.09    -- -101.00 -72.00-139.91   62
 72  ω   -157.00 -80.00   0.50    0.09    -- -101.00 -73.00-151.61  154
 73  ω   -156.00-115.00   0.50    0.09    -- -101.00 -72.00-139.91   82
 74  ω   -140.00-114.00   0.50    0.05    --  -72.00 -73.00-166.02   52
 75  ω    -77.00 -51.00   0.50    0.05    --  -72.00 -73.00-166.02   52
 76  ω    -96.00 -63.00   0.50    0.09    --  -84.00 -72.00 -70.96   66
 77  ω   -122.00 -73.00   0.50    0.09    --  -92.00 -69.00   9.18   98
 78  ω    -95.00 -59.00   0.50    0.09    --  -80.00 -72.00  82.64   72
 79  ω   -107.00 -72.00   0.50    0.09    --  -92.00 -70.00  72.12   70
 80  ω   -137.00 -43.00   0.50    0.05    --  -64.00 -72.00 134.48  188
 81  ω   -143.00 -83.00   0.50    0.09    -- -101.00 -69.00 155.57  120
 82  ω   -138.00 -83.00   0.50    0.09    -- -101.00 -68.00  88.77  110
 83  ω    -77.00 -50.00   0.50    0.05    --  -68.00 -67.00  95.13   54
 84  ω   -139.00 -81.00   0.50    0.09    -- -101.00 -69.00  21.59  116
 85  ω    -80.00 -53.00   0.50    0.05    --  -72.00 -68.00 -17.71   54
 86  ω    -80.00 -53.00   0.50    0.05    --  -72.00 -68.00 -34.95   54
 87  ω    -88.00 -58.00   0.50    0.09    --  -76.00 -66.00 -90.25   60
 88  ω   -122.00 -97.00   0.50    0.05    --  -68.00 -66.00-108.36   50
 89  ω   -140.00 -49.00   0.50    0.05    --  -68.00 -67.00-147.78  182
 90  ω    -79.00 -52.00   0.50    0.05    --  -68.00 -66.00-108.36   54
 91  ω   -125.00 -83.00   0.50    0.09    -- -101.00 -66.00-126.03   84
 92  ω   -136.00 -78.00   0.50    0.09    --  -96.00 -65.00 -55.71  116
 93  ω   -104.00 -75.00   0.50    0.09    --  -92.00 -62.00-110.67   58
 94  ω   -100.00 -66.00   0.50    0.09    --  -84.00 -64.00   4.45   68
 95  ω    -95.00 -70.00   0.50    0.09    --  -88.00 -64.00  17.20   50
 96  ω   -153.00-115.00   0.50    0.09    --  -88.00 -64.00  17.20   76
 97  ω   -167.00-141.00   0.50    0.09    -- -101.00 -61.00  90.00   52
 98  ω   -122.00 -84.00   0.50    0.09    -- -101.00 -61.00  90.00   76
 99  ω   -168.00 -79.00   0.50    0.09    --  -96.00 -63.00  -4.66  178
100  ω   -160.00-117.00   0.50    0.09    --  -92.00 -62.00-110.67   86
101  ω   -108.00 -81.00   0.50    0.09    --  -96.00 -59.00-145.22   54
102  ω    -96.00 -70.00   0.50    0.09    --  -84.00 -59.00 162.21   52
103  ω   -173.00 -85.00   0.50    0.09    -- -101.00-101.00 116.00  176
104  ω     27.00  53.00   0.50    0.05    --   47.95  77.00  30.00   52
105  ω     32.00  58.00   0.50    0.05    --   56.00  80.00  76.82   52
106  ω    -76.00 -50.00   0.50    0.05    --  -68.00 -69.00 -75.94   52
107  ω    -80.00 -54.00   0.50    0.09    --  -76.00 -74.00  26.06   52
108  ω    -93.00 -67.00   0.50    0.09    --  -84.00 -63.00-142.05   52
109  ω   -164.00-138.00   0.50    0.09    --  -96.00 -80.00  77.46   52
110  ω   -104.00 -78.00   0.50    0.09    --  -96.00 -64.00-161.99   52
111  ω    -98.00 -72.00   0.50    0.09    --  -96.00 -80.00  77.46   52
112  ω   -155.00-129.00   0.50    0.09    --  -96.00 -64.00-161.99   52
113  ω   -140.00-114.00   0.50    0.09    -- -101.00 -45.00   0.00   52
114  ω   -170.00-144.00   0.50    0.09    -- -101.00 -45.00   0.00   52
115  ω    -83.00 -37.00   0.50    0.09    -- -101.00  77.00 150.00   92
116  ω   -107.00 -81.00   0.50    0.09    -- -101.00 -71.00-114.33   52
117  ω   -168.00-124.00   0.50    0.09    -- -101.00 -71.00-114.33   88
118  ω     36.00 129.00   0.50    0.05    --   56.00  71.00  -4.88  186
119  ω   -140.00 -48.00   0.50    0.05    --  -68.00 -69.00 -75.94  184
120  ω   -140.00 -48.00   0.50    0.05    --  -68.00 -69.00-134.94  184
121  ω   -140.00 -48.00   0.50    0.05    --  -68.00 -70.00  84.37  184
122  ω   -145.00 -53.00   0.50    0.05    --  -72.00 -67.00  30.57  184
123  ω    -56.00 -31.00   0.50    0.05    --  -47.95 101.00-139.00   50
124  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00-180.00  288
125  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00-120.00  288
126  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00 -90.00  288
127  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00-150.00  288
128  ω   -120.00  10.00   0.50    0.05    --  -47.95   0.00  60.00  260
129  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00   0.00  288
130  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00 -30.00  288
131  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00 -60.00  288
132  ω   -120.00  24.00   0.50    0.05    --  -47.95   0.00  30.00  288
133  ω    -24.00 120.00   0.50    0.05    --   47.95   0.00-150.00  288
134  ω    -24.00 120.00   0.50    0.05    --   47.95   0.00  30.00  288
135  ω    -24.00 120.00   0.50    0.05    --   47.95   0.00   0.00  288
136  ω    -24.00 120.00   0.50    0.05    --   47.95   0.00  60.00  288
137  ω    -24.00 120.00   0.50    0.05    --   47.95   0.00  90.00  288
138  ω    -24.00 120.00   0.50    0.05    --   47.95   0.00-180.00  288
139  ω     25.00 120.00   0.50    0.05    --   47.95  77.00 -90.00  190
140  ω    -24.00   4.00   0.50    0.05    --   47.95   0.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0502786000
_diffrn_orient_matrix_UB_12      0.0320614000
_diffrn_orient_matrix_UB_13      0.1312247000
_diffrn_orient_matrix_UB_21      -0.2052817000
_diffrn_orient_matrix_UB_22      -0.0108131000
_diffrn_orient_matrix_UB_23      -0.0267905000
_diffrn_orient_matrix_UB_31      0.0164610000
_diffrn_orient_matrix_UB_32      -0.1539437000
_diffrn_orient_matrix_UB_33      0.0414294000
_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  0.0743
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44671
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.337
_diffrn_reflns_theta_min         4.023
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 2556 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0399
_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)+(0.0786P)²+0.0387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                5673
_reflns_number_total             6013
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np1c00878_si_006.cif
_cod_data_source_block           chy_3
_cod_database_code               1566283
_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   0.964
_shelx_estimated_absorpt_t_min   0.823
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.79
_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, All O(H,H) groups
2.a Free rotating group:
 O45(H45A,H45B)
2.b Ternary CH refined with riding coordinates:
 C17(H17), C16(H16), C3(H3), C2(H2)
2.c Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C4(H4A,H4B)
2.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C12(H12)
2.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C30(H30A,H30B,
 H30C), C43(H43A,H43B,H43C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C)
2.f Idealised tetrahedral OH refined as rotating group:
 O33(H33), O39(H39), O31(H31), O42(H42), O34(H34), O40(H40), O46(H46)
;
_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 2.439
_oxdiff_exptl_absorpt_empirical_full_min 0.532
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
O29 O 0.7468(3) -0.3250(2) 0.88211(17) 0.0288(4) Uani 1 1 d . . . . .
O33 O 0.2304(2) -0.0473(2) 0.73810(19) 0.0323(4) Uani 1 1 d . . . . .
H33 H 0.200215 0.022071 0.694761 0.048 Uiso 1 1 calc R U . . .
O28 O 0.8233(2) 0.1280(2) 0.69205(18) 0.0267(4) Uani 1 1 d . . . . .
O39 O 0.4230(3) 0.7150(2) 0.52991(18) 0.0311(4) Uani 1 1 d . . . . .
H39 H 0.359903 0.786387 0.534643 0.047 Uiso 1 1 calc R U . . .
O14 O 0.4759(3) 0.9054(2) 0.11536(18) 0.0301(4) Uani 1 1 d . . . . .
O32 O 0.2761(3) 0.1797(2) 0.61203(19) 0.0318(4) Uani 1 1 d . . . . .
O31 O 0.7781(3) -0.0358(2) 0.89130(18) 0.0293(4) Uani 1 1 d . . . . .
H31 H 0.839688 -0.080269 0.943948 0.044 Uiso 1 1 calc R U . . .
O41 O 0.2462(3) 0.9455(2) 0.44945(19) 0.0335(5) Uani 1 1 d . . . . .
O42 O 0.1073(3) 1.1822(2) 0.36350(19) 0.0353(5) Uani 1 1 d . . . . .
H42 H 0.116092 1.112765 0.410411 0.053 Uiso 1 1 calc R U . . .
O37 O 0.2805(3) 1.3644(2) -0.02768(19) 0.0347(5) Uani 1 1 d . . . . .
O34 O 0.3519(3) 0.3942(2) 0.4620(2) 0.0337(5) Uani 1 1 d . . . . .
H34 H 0.292921 0.327876 0.484542 0.051 Uiso 1 1 calc R U . . .
O40 O 0.2330(3) 1.0758(2) 0.0025(2) 0.0367(5) Uani 1 1 d . . . . .
H40 H 0.160070 1.137441 -0.024171 0.055 Uiso 1 1 calc R U . . .
O45 O -0.0876(3) 1.2230(2) -0.0703(2) 0.0401(5) Uani 1 1 d G . . . .
H45A H -0.090309 1.285758 -0.128511 0.060 Uiso 1 1 d G U . . .
H45B H -0.136371 1.156469 -0.099106 0.060 Uiso 1 1 d G U . . .
O46 O 1.0503(4) -0.1589(3) 1.0309(3) 0.0633(8) Uani 1 1 d . . . . .
H46 H 1.130370 -0.103605 1.031016 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5127(4) 0.8047(3) 0.2059(3) 0.0276(6) Uani 1 1 d . . . . .
C19 C 0.4125(4) -0.0626(3) 0.7420(2) 0.0272(6) Uani 1 1 d . . . . .
C23 C 0.5221(4) 0.3772(3) 0.5091(3) 0.0278(6) Uani 1 1 d . . . . .
C25 C 0.8224(4) 0.4649(3) 0.5273(2) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.4482(4) 0.8180(3) 0.3247(3) 0.0270(6) Uani 1 1 d . . . . .
C24 C 0.6448(4) 0.4792(3) 0.4787(3) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.3379(4) 0.9412(3) 0.3514(3) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.4858(3) 0.7080(3) 0.4141(2) 0.0263(6) Uani 1 1 d . . . . .
C21 C 0.4478(3) 0.1556(3) 0.6244(2) 0.0269(6) Uani 1 1 d . . . . .
C17 C 0.6836(4) -0.2261(3) 0.7871(3) 0.0264(5) Uani 1 1 d . . . . .
H17 H 0.693350 -0.266711 0.709014 0.032 Uiso 1 1 calc R U . . .
C1 C 0.4674(4) 1.0441(3) 0.1524(3) 0.0289(6) Uani 1 1 d . . . . .
C6 C 0.3359(4) 1.0539(3) 0.2597(3) 0.0291(6) Uani 1 1 d . . . . .
C27 C 0.7587(3) 0.2433(3) 0.6237(2) 0.0261(5) Uani 1 1 d . . . . .
C22 C 0.5767(4) 0.2584(3) 0.5832(3) 0.0266(6) Uani 1 1 d . . . . .
C10 C 0.5919(4) 0.5925(3) 0.3852(3) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.8779(3) 0.3467(3) 0.6001(2) 0.0258(5) Uani 1 1 d . . . . .
H26 H 0.995363 0.337716 0.632565 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7302(3) 0.0028(3) 0.6774(3) 0.0266(6) Uani 1 1 d . . . . .
C11 C 0.6492(4) 0.5820(3) 0.2639(3) 0.0293(6) Uani 1 1 d . . . . .
C20 C 0.5236(4) 0.0313(3) 0.6857(3) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.2215(4) 1.1679(3) 0.2684(3) 0.0307(6) Uani 1 1 d . . . . .
C18 C 0.4829(4) -0.1886(3) 0.8153(3) 0.0290(6) Uani 1 1 d . . . . .
H18A H 0.409378 -0.264027 0.799166 0.035 Uiso 1 1 calc R U . . .
H18B H 0.469269 -0.174668 0.901072 0.035 Uiso 1 1 calc R U . . .
C16 C 0.7976(3) -0.0987(3) 0.7812(3) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.927515 -0.125624 0.767325 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6076(4) 0.6869(3) 0.1743(3) 0.0303(6) Uani 1 1 d . . . . .
H12 H 0.643394 0.677866 0.093878 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3526(4) 1.2794(3) 0.0734(3) 0.0313(6) Uani 1 1 d . . . . .
H3 H 0.465540 1.316451 0.100382 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7889(4) -0.0447(3) 0.5535(3) 0.0301(6) Uani 1 1 d . . . . .
H35A H 0.762678 0.027922 0.491314 0.045 Uiso 1 1 calc R U . . .
H35B H 0.722365 -0.122764 0.537916 0.045 Uiso 1 1 calc R U . . .
H35C H 0.918470 -0.069277 0.553456 0.045 Uiso 1 1 calc R U . . .
C36 C 0.9573(4) 0.5744(3) 0.4983(3) 0.0316(6) Uani 1 1 d . . . . .
H36A H 1.004915 0.568400 0.417079 0.047 Uiso 1 1 calc R U . . .
H36B H 1.056712 0.561514 0.554854 0.047 Uiso 1 1 calc R U . . .
H36C H 0.896077 0.662768 0.504575 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2065(4) 1.2849(3) 0.1740(3) 0.0334(6) Uani 1 1 d . . . . .
H4A H 0.215430 1.369098 0.212871 0.040 Uiso 1 1 calc R U . . .
H4B H 0.086030 1.287709 0.137504 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3943(4) 1.1329(3) 0.0410(3) 0.0296(6) Uani 1 1 d . . . . .
H2 H 0.487085 1.132326 -0.024555 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6621(4) 1.0777(3) 0.1830(3) 0.0337(6) Uani 1 1 d . . . . .
H44A H 0.709767 1.012153 0.245828 0.050 Uiso 1 1 calc R U . . .
H44B H 0.659744 1.167754 0.210837 0.050 Uiso 1 1 calc R U . . .
H44C H 0.739359 1.074469 0.111713 0.050 Uiso 1 1 calc R U . . .
C30 C 0.9104(4) -0.4016(3) 0.8515(3) 0.0362(7) Uani 1 1 d . . . . .
H30A H 0.891186 -0.446051 0.778985 0.054 Uiso 1 1 calc R U . . .
H30B H 0.941310 -0.469289 0.917092 0.054 Uiso 1 1 calc R U . . .
H30C H 1.009169 -0.341351 0.837786 0.054 Uiso 1 1 calc R U . . .
C43 C 0.7597(5) 0.4562(3) 0.2302(3) 0.0368(7) Uani 1 1 d . . . . .
H43A H 0.885055 0.460973 0.254224 0.055 Uiso 1 1 calc R U . . .
H43B H 0.755462 0.450958 0.143848 0.055 Uiso 1 1 calc R U . . .
H43C H 0.709036 0.376417 0.271174 0.055 Uiso 1 1 calc R U . . .
C38 C 0.4170(5) 1.4054(4) -0.1158(3) 0.0458(8) Uani 1 1 d . . . . .
H38A H 0.359171 1.459689 -0.182505 0.069 Uiso 1 1 calc R U . . .
H38B H 0.479678 1.325688 -0.145117 0.069 Uiso 1 1 calc R U . . .
H38C H 0.504028 1.458305 -0.078995 0.069 Uiso 1 1 calc R U . . .
C47 C 1.0892(6) -0.2654(5) 1.1166(5) 0.0668(13) Uani 1 1 d . . . . .
H47A H 1.211603 -0.303356 1.102995 0.100 Uiso 1 1 calc R U . . .
H47B H 1.002812 -0.334545 1.110724 0.100 Uiso 1 1 calc R U . . .
H47C H 1.080441 -0.232867 1.196271 0.100 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C30 O29 C17 113.8(2) . . ?
C19 O33 H33 109.5 . . ?
C27 O28 C15 116.3(2) . . ?
C9 O39 H39 109.5 . . ?
C13 O14 C1 115.4(2) . . ?
C16 O31 H31 109.5 . . ?
C5 O42 H42 109.5 . . ?
C3 O37 C38 113.6(2) . . ?
C23 O34 H34 109.5 . . ?
C2 O40 H40 109.5 . . ?
H45A O45 H45B 104.5 . . ?
C47 O46 H46 109.5 . . ?
O14 C13 C8 121.0(2) . . ?
O14 C13 C12 117.4(2) . . ?
C12 C13 C8 121.5(3) . . ?
O33 C19 C20 122.4(3) . . ?
O33 C19 C18 114.0(2) . . ?
C20 C19 C18 123.6(2) . . ?
O34 C23 C24 117.8(3) . . ?
O34 C23 C22 121.2(2) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C25 C36 120.6(3) . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 C36 119.3(2) . . ?
C13 C8 C7 119.3(2) . . ?
C13 C8 C9 118.4(2) . . ?
C9 C8 C7 122.2(2) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 C10 119.3(2) . . ?
C25 C24 C10 121.3(2) . . ?
O41 C7 C8 121.0(3) . . ?
O41 C7 C6 122.4(2) . . ?
C6 C7 C8 116.6(2) . . ?
O39 C9 C8 120.6(2) . . ?
O39 C9 C10 118.9(2) . . ?
C10 C9 C8 120.5(2) . . ?
O32 C21 C22 120.9(3) . . ?
O32 C21 C20 122.1(2) . . ?
C20 C21 C22 116.9(2) . . ?
O29 C17 H17 109.5 . . ?
O29 C17 C18 106.9(2) . . ?
O29 C17 C16 110.8(2) . . ?
C18 C17 H17 109.5 . . ?
C18 C17 C16 110.6(2) . . ?
C16 C17 H17 109.5 . . ?
O14 C1 C6 109.4(2) . . ?
O14 C1 C2 104.5(2) . . ?
O14 C1 C44 107.7(2) . . ?
C6 C1 C2 110.8(2) . . ?
C6 C1 C44 112.2(2) . . ?
C44 C1 C2 111.8(2) . . ?
C7 C6 C1 117.9(2) . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 C1 120.4(3) . . ?
O28 C27 C22 121.6(2) . . ?
O28 C27 C26 117.3(2) . . ?
C26 C27 C22 121.0(3) . . ?
C23 C22 C21 122.1(2) . . ?
C27 C22 C23 118.4(2) . . ?
C27 C22 C21 119.4(3) . . ?
C9 C10 C24 122.0(3) . . ?
C9 C10 C11 118.9(3) . . ?
C11 C10 C24 119.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
O28 C15 C20 109.7(2) . . ?
O28 C15 C16 105.4(2) . . ?
O28 C15 C35 107.2(2) . . ?
C20 C15 C16 111.0(2) . . ?
C20 C15 C35 111.5(2) . . ?
C16 C15 C35 111.7(2) . . ?
C10 C11 C43 119.7(3) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 C43 119.2(3) . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 C15 121.2(3) . . ?
C21 C20 C15 117.6(2) . . ?
O42 C5 C6 122.2(3) . . ?
O42 C5 C4 113.6(2) . . ?
C6 C5 C4 124.2(3) . . ?
C19 C18 C17 112.4(2) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O31 C16 C17 110.0(2) . . ?
O31 C16 C15 108.9(2) . . ?
O31 C16 H16 109.4 . . ?
C17 C16 H16 109.4 . . ?
C15 C16 C17 109.5(2) . . ?
C15 C16 H16 109.4 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
O37 C3 H3 109.4 . . ?
O37 C3 C4 106.1(2) . . ?
O37 C3 C2 111.4(2) . . ?
C4 C3 H3 109.4 . . ?
C4 C3 C2 111.0(2) . . ?
C2 C3 H3 109.4 . . ?
C15 C35 H35A 109.5 . . ?
C15 C35 H35B 109.5 . . ?
C15 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C36 H36A 109.5 . . ?
C25 C36 H36B 109.5 . . ?
C25 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C5 C4 C3 114.2(2) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O40 C2 C1 108.1(2) . . ?
O40 C2 C3 110.8(2) . . ?
O40 C2 H2 109.3 . . ?
C1 C2 H2 109.3 . . ?
C3 C2 C1 109.9(2) . . ?
C3 C2 H2 109.3 . . ?
C1 C44 H44A 109.5 . . ?
C1 C44 H44B 109.5 . . ?
C1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O29 C30 H30A 109.5 . . ?
O29 C30 H30B 109.5 . . ?
O29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C43 H43A 109.5 . . ?
C11 C43 H43B 109.5 . . ?
C11 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O37 C38 H38A 109.5 . . ?
O37 C38 H38B 109.5 . . ?
O37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O46 C47 H47A 109.5 . . ?
O46 C47 H47B 109.5 . . ?
O46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
O29 C17 1.430(3) . ?
O29 C30 1.422(3) . ?
O33 H33 0.8200 . ?
O33 C19 1.326(3) . ?
O28 C27 1.369(3) . ?
O28 C15 1.462(3) . ?
O39 H39 0.8200 . ?
O39 C9 1.354(3) . ?
O14 C13 1.363(3) . ?
O14 C1 1.454(3) . ?
O32 C21 1.266(3) . ?
O31 H31 0.8200 . ?
O31 C16 1.411(4) . ?
O41 C7 1.263(3) . ?
O42 H42 0.8200 . ?
O42 C5 1.338(4) . ?
O37 C3 1.423(4) . ?
O37 C38 1.428(4) . ?
O34 H34 0.8200 . ?
O34 C23 1.349(3) . ?
O40 H40 0.8200 . ?
O40 C2 1.418(3) . ?
O45 H45A 0.8503 . ?
O45 H45B 0.8499 . ?
O46 H46 0.8200 . ?
O46 C47 1.369(5) . ?
C13 C8 1.398(4) . ?
C13 C12 1.380(4) . ?
C19 C20 1.365(4) . ?
C19 C18 1.489(4) . ?
C23 C24 1.397(4) . ?
C23 C22 1.408(4) . ?
C25 C24 1.404(4) . ?
C25 C26 1.398(4) . ?
C25 C36 1.509(4) . ?
C8 C7 1.461(4) . ?
C8 C9 1.418(4) . ?
C24 C10 1.488(4) . ?
C7 C6 1.434(4) . ?
C9 C10 1.392(4) . ?
C21 C22 1.458(4) . ?
C21 C20 1.430(4) . ?
C17 H17 0.9800 . ?
C17 C18 1.519(4) . ?
C17 C16 1.539(4) . ?
C1 C6 1.514(4) . ?
C1 C2 1.530(4) . ?
C1 C44 1.525(4) . ?
C6 C5 1.365(4) . ?
C27 C22 1.402(4) . ?
C27 C26 1.380(4) . ?
C10 C11 1.405(4) . ?
C26 H26 0.9300 . ?
C15 C20 1.516(3) . ?
C15 C16 1.521(4) . ?
C15 C35 1.527(4) . ?
C11 C12 1.389(4) . ?
C11 C43 1.505(4) . ?
C5 C4 1.484(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16 0.9800 . ?
C12 H12 0.9300 . ?
C3 H3 0.9800 . ?
C3 C4 1.524(4) . ?
C3 C2 1.525(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C2 H2 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
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
O29 C17 C18 C19 165.7(2) . . . . ?
O29 C17 C16 O31 -61.7(3) . . . . ?
O29 C17 C16 C15 178.6(2) . . . . ?
O33 C19 C20 C21 3.3(4) . . . . ?
O33 C19 C20 C15 -171.9(3) . . . . ?
O33 C19 C18 C17 162.3(2) . . . . ?
O28 C27 C22 C23 -177.4(2) . . . . ?
O28 C27 C22 C21 6.2(4) . . . . ?
O28 C27 C26 C25 177.8(2) . . . . ?
O28 C15 C20 C19 -142.4(3) . . . . ?
O28 C15 C20 C21 42.3(3) . . . . ?
O28 C15 C16 O31 50.1(2) . . . . ?
O28 C15 C16 C17 170.5(2) . . . . ?
O39 C9 C10 C24 -2.6(4) . . . . ?
O39 C9 C10 C11 176.8(2) . . . . ?
O14 C13 C8 C7 0.7(4) . . . . ?
O14 C13 C8 C9 178.0(2) . . . . ?
O14 C13 C12 C11 179.5(2) . . . . ?
O14 C1 C6 C7 39.7(3) . . . . ?
O14 C1 C6 C5 -141.2(3) . . . . ?
O14 C1 C2 O40 50.9(3) . . . . ?
O14 C1 C2 C3 172.0(2) . . . . ?
O32 C21 C22 C23 -11.7(4) . . . . ?
O32 C21 C22 C27 164.5(3) . . . . ?
O32 C21 C20 C19 -5.2(4) . . . . ?
O32 C21 C20 C15 170.2(2) . . . . ?
O41 C7 C6 C1 173.1(3) . . . . ?
O41 C7 C6 C5 -6.0(4) . . . . ?
O42 C5 C4 C3 172.3(2) . . . . ?
O37 C3 C4 C5 158.7(2) . . . . ?
O37 C3 C2 O40 -59.4(3) . . . . ?
O37 C3 C2 C1 -178.8(2) . . . . ?
O34 C23 C24 C25 179.3(2) . . . . ?
O34 C23 C24 C10 -7.3(4) . . . . ?
O34 C23 C22 C21 -7.3(4) . . . . ?
O34 C23 C22 C27 176.5(3) . . . . ?
C13 O14 C1 C6 -52.3(3) . . . . ?
C13 O14 C1 C2 -171.0(2) . . . . ?
C13 O14 C1 C44 70.0(3) . . . . ?
C13 C8 C7 O41 165.3(3) . . . . ?
C13 C8 C7 C6 -13.1(4) . . . . ?
C13 C8 C9 O39 -178.7(2) . . . . ?
C13 C8 C9 C10 3.0(4) . . . . ?
C23 C24 C10 C9 84.3(4) . . . . ?
C23 C24 C10 C11 -95.1(3) . . . . ?
C25 C24 C10 C9 -102.5(3) . . . . ?
C25 C24 C10 C11 78.1(4) . . . . ?
C8 C13 C12 C11 -3.7(4) . . . . ?
C8 C7 C6 C1 -8.5(4) . . . . ?
C8 C7 C6 C5 172.3(3) . . . . ?
C8 C9 C10 C24 175.8(2) . . . . ?
C8 C9 C10 C11 -4.8(4) . . . . ?
C24 C23 C22 C21 174.9(3) . . . . ?
C24 C23 C22 C27 -1.3(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C24 C10 C11 C12 -178.1(3) . . . . ?
C24 C10 C11 C43 1.0(4) . . . . ?
C7 C8 C9 O39 -1.5(4) . . . . ?
C7 C8 C9 C10 -179.8(2) . . . . ?
C7 C6 C5 O42 1.1(4) . . . . ?
C7 C6 C5 C4 -177.0(3) . . . . ?
C9 C8 C7 O41 -11.9(4) . . . . ?
C9 C8 C7 C6 169.7(2) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C9 C10 C11 C43 -178.4(3) . . . . ?
C1 O14 C13 C8 34.0(3) . . . . ?
C1 O14 C13 C12 -149.2(3) . . . . ?
C1 C6 C5 O42 -178.0(3) . . . . ?
C1 C6 C5 C4 3.9(5) . . . . ?
C6 C1 C2 O40 -66.8(3) . . . . ?
C6 C1 C2 C3 54.2(3) . . . . ?
C6 C5 C4 C3 -9.4(4) . . . . ?
C27 O28 C15 C20 -48.1(3) . . . . ?
C27 O28 C15 C16 -167.7(2) . . . . ?
C27 O28 C15 C35 73.1(3) . . . . ?
C22 C23 C24 C25 -2.8(4) . . . . ?
C22 C23 C24 C10 170.6(2) . . . . ?
C22 C21 C20 C19 171.0(3) . . . . ?
C22 C21 C20 C15 -13.7(4) . . . . ?
C22 C27 C26 C25 -4.6(4) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C26 C25 C24 C23 3.3(4) . . . . ?
C26 C25 C24 C10 -169.9(3) . . . . ?
C26 C27 C22 C23 5.1(4) . . . . ?
C26 C27 C22 C21 -171.3(3) . . . . ?
C15 O28 C27 C22 25.7(3) . . . . ?
C15 O28 C27 C26 -156.7(2) . . . . ?
C20 C19 C18 C17 -19.2(4) . . . . ?
C20 C21 C22 C23 172.1(2) . . . . ?
C20 C21 C22 C27 -11.7(4) . . . . ?
C20 C15 C16 O31 -68.6(3) . . . . ?
C20 C15 C16 C17 51.8(3) . . . . ?
C18 C19 C20 C21 -175.0(3) . . . . ?
C18 C19 C20 C15 9.8(4) . . . . ?
C18 C17 C16 O31 56.7(3) . . . . ?
C18 C17 C16 C15 -63.1(3) . . . . ?
C16 C17 C18 C19 45.0(3) . . . . ?
C16 C15 C20 C19 -26.3(4) . . . . ?
C16 C15 C20 C21 158.4(2) . . . . ?
C12 C13 C8 C7 -175.9(3) . . . . ?
C12 C13 C8 C9 1.4(4) . . . . ?
C35 C15 C20 C19 99.0(3) . . . . ?
C35 C15 C20 C21 -76.4(3) . . . . ?
C35 C15 C16 O31 166.3(2) . . . . ?
C35 C15 C16 C17 -73.3(3) . . . . ?
C36 C25 C24 C23 -178.8(3) . . . . ?
C36 C25 C24 C10 7.9(4) . . . . ?
C36 C25 C26 C27 -177.5(2) . . . . ?
C4 C3 C2 O40 58.6(3) . . . . ?
C4 C3 C2 C1 -60.8(3) . . . . ?
C2 C1 C6 C7 154.4(2) . . . . ?
C2 C1 C6 C5 -26.4(4) . . . . ?
C2 C3 C4 C5 37.5(4) . . . . ?
C44 C1 C6 C7 -79.8(3) . . . . ?
C44 C1 C6 C5 99.3(3) . . . . ?
C44 C1 C2 O40 167.2(2) . . . . ?
C44 C1 C2 C3 -71.8(3) . . . . ?
C30 O29 C17 C18 161.5(2) . . . . ?
C30 O29 C17 C16 -77.9(3) . . . . ?
C43 C11 C12 C13 -177.4(3) . . . . ?
C38 O37 C3 C4 161.8(3) . . . . ?
C38 O37 C3 C2 -77.4(3) . . . . ?
