#------------------------------------------------------------------------------
#$Date: 2020-06-26 02:29:48 +0300 (Fri, 26 Jun 2020) $
#$Revision: 253457 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038528.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_4038528
loop_
_publ_author_name
'Danilkina, Natalia A.'
'D'yachenko, Alexander'
'Govdi, Anastasia I.'
'Khlebnikov, Alexander F.'
'Kornyakov, Ilya'
'Bräse, Stefan'
'Balova, Irina A.'
_publ_section_title
;
 Intramolecular Nicholas Reactions in the Synthesis of Heteroenediynes
 fused to Indole, Triazole and Isocoumarin.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00930
_journal_year                    2020
_chemical_formula_moiety         'C22 H10 Co2 O9'
_chemical_formula_sum            'C22 H10 Co2 O9'
_chemical_formula_weight         536.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2018-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.8038(9)
_cell_angle_beta                 105.6810(9)
_cell_angle_gamma                105.5086(10)
_cell_formula_units_Z            4
_cell_length_a                   13.17979(14)
_cell_length_b                   13.56640(15)
_cell_length_c                   13.59048(12)
_cell_measurement_reflns_used    21658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6040
_cell_measurement_theta_min      3.6150
_cell_volume                     2093.08(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_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    -66.00 -23.00   0.50    3.00    --  -38.82  78.00-104.00   86
  2  ω     21.00  47.00   0.50    3.00    --   38.82 -78.00 130.00   52
  3  ω     38.00 108.00   0.50    9.00    --  102.95 -78.00 130.00  140
  4  ω    115.00 152.00   0.50    9.00    --  102.95  78.00-104.00   74
  5  ω    -34.00  30.00   0.50    3.00    --  -38.82  21.00-180.00  128
  6  ω    -49.00 -10.00   0.50    3.00    --  -38.82  32.00  60.00   78
  7  ω     -6.00  27.00   0.50    3.00    --  -38.82  32.00  60.00   66
  8  ω    -69.00 -22.00   0.50    3.00    --  -38.82 -54.00  30.00   94
  9  ω     -8.00  18.00   0.50    3.00    --  -38.82  54.00-150.00   52
 10  ω   -102.00 -75.00   0.50    3.00    --  -38.82 -54.00  30.00   54
 11  ω    -59.00 -10.00   0.50    3.00    --  -38.82  54.00-150.00   98
 12  ω    -22.00   3.00   0.50    3.00    --   38.82 -43.00 150.00   50
 13  ω     59.00 110.00   0.50    3.00    --   38.82  11.00 -90.00  102
 14  ω     58.00 104.00   0.50    3.00    --   38.82  32.00 -60.00   92
 15  ω     10.00  48.00   0.50    3.00    --   38.82 -32.00-180.00   76
 16  ω     22.00  48.00   0.50    3.00    --   38.82  11.00 -90.00   52
 17  ω     82.00 107.00   0.50    3.00    --   38.82  32.00-180.00   50
 18  ω     16.00  48.00   0.50    3.00    --   38.82 -43.00 150.00   64
 19  ω     88.00 157.00   0.50    9.00    --  102.95  50.00 -60.00  138
 20  ω     93.00 153.00   0.50    9.00    --  102.95  25.00   0.00  120
 21  ω    124.00 156.00   0.50    9.00    --  102.95 111.00-180.00   64
 22  ω     81.00 143.00   0.50    9.00    --  102.95  93.00-150.00  124
 23  ω     88.00 113.00   0.50    9.00    --  102.95  25.00 -60.00   50
 24  ω     66.00 119.00   0.50    9.00    --  102.95 -25.00  90.00  106
 25  ω     55.00 120.00   0.50    9.00    --  102.95 -42.00 150.00  130
 26  ω    132.00 157.00   0.50    9.00    --  102.95  25.00 -60.00   50
 27  ω     43.00  72.00   0.50    9.00    --  102.95-111.00  60.00   58
 28  ω     39.00 113.00   0.50    9.00    --  102.95-111.00 150.00  148
 29  ω     49.00  76.00   0.50    9.00    --  102.95 -77.00-150.00   54
 30  ω    103.00 130.00   0.50    9.00    --  102.95 -77.00-150.00   54
 31  ω     43.00  96.00   0.50    9.00    --  102.95 -59.00 -60.00  106
 32  ω    125.00 153.00   0.50    9.00    --  102.95  17.00-150.00   56
 33  ω     82.00 117.00   0.50    9.00    --  102.95  17.00-150.00   70
 34  ω     94.00 119.00   0.50    9.00    --  102.95  78.00-104.00   50
 35  ω    -96.00 -70.00   0.50    3.00    --  -38.82 -54.00 150.00   52
 36  ω    -51.00 -23.00   0.50    3.00    --  -38.82 -43.00-180.00   56
 37  ω   -102.00 -59.00   0.50    3.00    --  -38.82 -43.00-180.00   86
 38  ω    -56.00 -18.00   0.50    3.00    --  -38.82 -54.00 150.00   76
 39  ω    -31.00  15.00   0.50    3.00    --  -38.82  32.00 120.00   92
 40  ω     20.00  51.00   0.50    3.00    --   38.82 -54.00  30.00   62
 41  ω     48.00  74.00   0.50    3.00    --   38.82  32.00-150.00   52
 42  ω     67.00  93.00   0.50    3.00    --   38.82  43.00   0.00   52
 43  ω     17.00  45.00   0.50    3.00    --   38.82  65.00   0.00   56
 44  ω     82.00 108.00   0.50    3.00    --   38.82  32.00  60.00   52
 45  ω     55.00  81.00   0.50    3.00    --   38.82  32.00  60.00   52
 46  ω    -26.00   0.00   0.50    3.00    --   38.82 -65.00-150.00   52
 47  ω    -22.00  10.00   0.50    3.00    --   38.82 -54.00  30.00   64
 48  ω     21.00  47.00   0.50    3.00    --   38.82 -65.00-150.00   52
 49  ω     57.00 101.00   0.50    3.00    --   38.82  65.00   0.00   88
 50  ω     41.00  66.00   0.50    9.00    --  102.95-133.00 -60.00   50
 51  ω    104.00 130.00   0.50    9.00    --  102.95  77.00 150.00   52
 52  ω    121.00 148.00   0.50    9.00    --  102.95  59.00   0.00   54
 53  ω     46.00 100.00   0.50    9.00    --  102.95 -25.00  60.00  108
 54  ω     81.00 107.00   0.50    9.00    --  102.95  59.00   0.00   52
 55  ω     80.00 140.00   0.50    9.00    --  102.95 133.00-150.00  120
 56  ω     76.00 102.00   0.50    9.00    --  102.95  77.00   0.00   52
 57  ω     55.00  84.00   0.50    9.00    --  102.95 -68.00 150.00   58
 58  ω    129.00 154.00   0.50    9.00    --  102.95  68.00  30.00   50
 59  ω     88.00 114.00   0.50    9.00    --  102.95-133.00 120.00   52
 60  ω     36.00 110.00   0.50    9.00    --  102.95-111.00 -60.00  148
 61  ω     79.00 105.00   0.50    9.00    --  102.95  68.00  30.00   52
 62  ω    132.00 157.00   0.50    9.00    --  102.95  17.00-180.00   50
 63  ω     76.00 102.00   0.50    9.00    --  102.95  77.00 -30.00   52
 64  ω    122.00 148.00   0.50    9.00    --  102.95  77.00 -30.00   52
 65  ω     43.00  84.00   0.50    9.00    --  102.95-133.00 120.00   82
 66  ω     80.00 113.00   0.50    9.00    --  102.95  17.00-180.00   66
 67  ω     74.00 122.00   0.50    9.00    --  102.95-133.00 -60.00   96
 68  ω    122.00 148.00   0.50    9.00    --  102.95  93.00 -60.00   52
 69  ω     87.00 113.00   0.50    9.00    --  102.95  50.00 -30.00   52
 70  ω    132.00 157.00   0.50    9.00    --  102.95  50.00  90.00   50
 71  ω    123.00 149.00   0.50    9.00    --  102.95  93.00   0.00   52
 72  ω     80.00 112.00   0.50    9.00    --  102.95  68.00   0.00   64
 73  ω     86.00 141.00   0.50    9.00    --  102.95  50.00  60.00  110
 74  ω     82.00 124.00   0.50    9.00    --  102.95-133.00  90.00   84
 75  ω     37.00 105.00   0.50    9.00    --  102.95 -42.00  90.00  136
 76  ω     85.00 157.00   0.50    9.00    --  102.95  50.00  30.00  144
 77  ω    -71.00 -45.00   0.50    5.00    --  -38.82  96.00  87.00   52
 78  ω    -46.00 -18.00   0.50    5.00    --    0.00 118.00 -49.50   56
 79  ω    -48.00 -22.00   0.50    5.00    --   24.00 159.00 -76.93   52
 80  ω    -44.00 -19.00   0.50    5.00    --   24.00 152.00 102.19   50
 81  ω     -9.00  16.00   0.50    5.00    --   28.00 102.00 176.68   50
 82  ω     -1.00  24.00   0.50    5.00    --   32.00  94.00 -47.59   50
 83  ω     -1.00  24.00   0.50    5.00    --   32.00  94.00-144.31   50
 84  ω     -1.00  24.00   0.50    5.00    --   32.00  94.00  97.98   50
 85  ω      0.00  25.00   0.50    5.00    --   32.00  91.00  29.97   50
 86  ω      6.00  31.00   0.50    5.00    --   36.00  86.00-179.99   50
 87  ω      6.00  31.00   0.50    5.00    --   36.00  86.00-140.89   50
 88  ω    -53.00 -14.00   0.50    5.00    --  -38.82 138.00-120.00   78
 89  ω    -43.00 -16.00   0.50    5.00    --  -38.82  96.00  87.00   54
 90  ω    -96.00 -60.00   0.50    5.00    --  -38.82 138.00-120.00   72
 91  ω      9.00  35.00   0.50    5.00    --   38.82 -89.00 -30.00   52
 92  ω      9.00  34.00   0.50    5.00    --   38.82  85.00  -2.39   50
 93  ω     41.00  91.00   0.50    5.00    --   38.82-138.00 150.00  100
 94  ω     -1.00  63.00   0.50    5.00    --   38.82 -89.00 -60.00  128
 95  ω      9.00  34.00   0.50    5.00    --   38.82  85.00  48.29   50
 96  ω     44.00  70.00   0.50    5.00    --   38.82 -89.00 -30.00   52
 97  ω     11.00  36.00   0.50    5.00    --   40.00  84.00 -88.46   50
 98  ω     16.00  41.00   0.50    5.00    --   44.00  82.00 131.62   50
 99  ω     17.00  42.00   0.50    5.00    --   44.00  79.00-174.91   50
100  ω     16.00  41.00   0.50    5.00    --   44.00  80.00-129.87   50
101  ω     16.00  41.00   0.50    5.00    --   44.00  81.00 -34.72   50
102  ω     16.00  41.00   0.50    5.00    --   44.00  80.00  99.36   50
103  ω     16.00  44.00   0.50    5.00    --   44.00  80.00  34.26   56
104  ω     16.00  41.00   0.50    5.00    --   44.00  81.00 -58.39   50
105  ω     16.00  41.00   0.50    5.00    --   44.00  82.00  -5.65   50
106  ω     25.00  51.00   0.50    5.00    --   52.00  77.00 138.34   52
107  ω     26.00  52.00   0.50    5.00    --   52.00  77.00-122.29   52
108  ω     27.00  53.00   0.50    5.00    --   52.00  75.00 -51.77   52
109  ω     31.00  57.00   0.50    5.00    --   56.00  73.00 175.62   52
110  ω     97.00 122.00   0.50    5.00    --   56.00  75.00  96.05   50
111  ω     35.00  74.00   0.50    5.00    --   56.00  73.00-146.28   78
112  ω     30.00  69.00   0.50    5.00    --   56.00  74.00  -1.40   78
113  ω     34.00 102.00   0.50    5.00    --   56.00  75.00 134.17  136
114  ω     30.00  61.00   0.50    5.00    --   56.00  74.00  75.66   62
115  ω     34.00  74.00   0.50    5.00    --   56.00  75.00  96.05   80
116  ω     35.00  61.00   0.50    5.00    --   60.00  70.00  32.95   52
117  ω     35.00 124.00   0.50    5.00    --   60.00  74.00  80.89  178
118  ω     39.00  76.00   0.50    5.00    --   64.00  76.00-114.80   74
119  ω     97.00 128.00   0.50    5.00    --   64.00  76.00  34.55   62
120  ω     38.00  76.00   0.50    5.00    --   64.00  76.00  34.55   76
121  ω     37.00  70.00   0.50    5.00    --   64.00  77.00 -89.65   66
122  ω     37.00  73.00   0.50    5.00    --   64.00  77.00 -45.99   72
123  ω     41.00  66.00   0.50    5.00    --   68.00  77.00-176.78   50
124  ω    118.00 143.00   0.50   20.00    --   76.00  77.00-165.01   50
125  ω     49.00  83.00   0.50   20.00    --   76.00  77.00-165.01   68
126  ω     54.00  81.00   0.50   20.00    --   76.00  59.00 -15.62   54
127  ω     60.00  86.00   0.50   20.00    --   80.00  53.00 -57.49   52
128  ω    119.00 145.00   0.50   20.00    --   80.00  71.00 160.17   52
129  ω     56.00  82.00   0.50   20.00    --   80.00  71.00 160.17   52
130  ω    113.00 152.00   0.50   20.00    --  102.95  59.00-180.00   78
131  ω    131.00 156.00   0.50   20.00    --  102.95  77.00  60.00   50
132  ω     81.00 106.00   0.50   20.00    --  102.95  59.00-180.00   50
133  ω     76.00 103.00   0.50   20.00    --  102.95  77.00  60.00   54
134  ω    120.00 145.00   0.50   20.00    --  102.95  68.00  60.00   50
135  ω     79.00 104.00   0.50   20.00    --  102.95  68.00  60.00   50
136  ω     76.00 102.00   0.50   20.00    --  102.95  77.00 150.00   52
137  ω     84.00 129.00   0.50   20.00    --  102.95  59.00  90.00   90
138  ω    132.00 157.00   0.50   20.00    --  102.95  77.00-180.00   50
139  ω    127.00 153.00   0.50   20.00    --  102.95  77.00  30.00   52
140  ω     76.00 102.00   0.50   20.00    --  102.95  77.00  30.00   52
141  ω     76.00 101.00   0.50   20.00    --  102.95  77.00-150.00   50
142  ω     77.00 121.00   0.50   20.00    --  102.95  77.00 -90.00   88
143  ω    129.00 155.00   0.50   20.00    --  102.95  93.00 150.00   52
144  ω     44.00 105.00   0.50   20.00    --  102.95-133.00 150.00  122
145  ω     76.00 114.00   0.50   20.00    --  102.95  77.00-180.00   76
146  ω     37.00  69.00   0.50   20.00    --  102.95 -68.00 -90.00   64
147  ω     81.00 107.00   0.50   20.00    --  102.95  59.00 -60.00   52
148  ω     76.00 102.00   0.50   20.00    --  102.95  77.00 -60.00   52
149  ω    108.00 135.00   0.50   20.00    --  102.95 -93.00 -30.00   54
150  ω    126.00 156.00   0.50   20.00    --  102.95  59.00 120.00   60
151  ω    131.00 157.00   0.50   20.00    --  102.95  68.00 120.00   52
152  ω     80.00 105.00   0.50   20.00    --  102.95  68.00 120.00   50
153  ω     46.00 102.00   0.50   20.00    --  102.95 -93.00 -30.00  112
154  ω     83.00 109.00   0.50   20.00    --  102.95  59.00-120.00   52
155  ω     76.00 102.00   0.50   20.00    --  102.95  77.00 120.00   52
156  ω     79.00 146.00   0.50   20.00    --  102.95  68.00-150.00  134
157  ω     81.00  95.50   0.50   20.00    --  102.95  59.00 120.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0709469000
_diffrn_orient_matrix_UB_12      -0.0170848000
_diffrn_orient_matrix_UB_13      0.0999283000
_diffrn_orient_matrix_UB_21      -0.0714043000
_diffrn_orient_matrix_UB_22      0.0374468000
_diffrn_orient_matrix_UB_23      0.0645796000
_diffrn_orient_matrix_UB_31      -0.0831723000
_diffrn_orient_matrix_UB_32      -0.1200710000
_diffrn_orient_matrix_UB_33      -0.0438741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.952
_diffrn_reflns_theta_min         3.638
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       tables
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0705P)²+0.3244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1082
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7278
_reflns_number_total             8143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00930_si_003.cif
_cod_data_source_block           das148
_cod_original_cell_volume        2093.08(4)
_cod_database_code               4038528
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C88  H40  Co8  O36  '
_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.
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17A(H17C,H17D), C15A(H15C,H15D), C14A(H14C,H14D), C17(H17A,H17B), C15(H15A,
 H15B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C7(H7), C4A(H4A), C4(H4), C6A(H6A), C5(H5), C5A(H5A), C6(H6)
;
_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 2.895
_oxdiff_exptl_absorpt_empirical_full_min 0.558
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
Co2 Co 0.16390(3) 0.36934(3) 0.44981(3) 0.02758(11) Uani 1 1 d . . . . .
Co1A Co 0.42104(3) 0.69656(3) 1.06649(3) 0.02927(11) Uani 1 1 d . . . . .
Co2A Co 0.46669(3) 0.80782(3) 1.26125(3) 0.02947(11) Uani 1 1 d . . . . .
Co1 Co 0.13253(3) 0.44665(3) 0.30448(3) 0.02882(11) Uani 1 1 d . . . . .
O1 O -0.06354(13) 0.18713(13) 0.16288(13) 0.0283(3) Uani 1 1 d . . . . .
O1A O 0.67684(14) 0.68627(13) 1.18961(14) 0.0320(4) Uani 1 1 d . . . . .
O16A O 0.53688(14) 1.04884(14) 1.21017(14) 0.0331(4) Uani 1 1 d . . . . .
O11 O -0.24129(15) 0.10092(17) 0.04883(16) 0.0431(5) Uani 1 1 d . . . . .
O28 O 0.27266(16) 0.67926(15) 0.44040(16) 0.0421(4) Uani 1 1 d . . . . .
O16 O 0.40213(15) 0.33307(17) 0.41409(15) 0.0416(4) Uani 1 1 d . . . . .
O27 O -0.10504(18) 0.42219(17) 0.27388(18) 0.0462(5) Uani 1 1 d . . . . .
O30A O 0.60983(18) 1.01057(17) 1.45526(16) 0.0465(5) Uani 1 1 d . . . . .
O31 O 0.23679(18) 0.21070(18) 0.53222(16) 0.0457(5) Uani 1 1 d . . . . .
O27A O 0.48580(19) 0.67923(18) 0.87403(16) 0.0488(5) Uani 1 1 d . . . . .
O29 O -0.04528(17) 0.35764(18) 0.49388(16) 0.0457(5) Uani 1 1 d . . . . .
O11A O 0.76104(19) 0.56629(16) 1.18971(19) 0.0537(6) Uani 1 1 d . . . . .
O26A O 0.4041(2) 0.47782(17) 1.0769(2) 0.0553(6) Uani 1 1 d . . . . .
O28A O 0.17784(17) 0.6641(2) 0.97783(19) 0.0559(6) Uani 1 1 d . . . . .
O26 O 0.1515(3) 0.47247(19) 0.10210(18) 0.0690(8) Uani 1 1 d . . . . .
O31A O 0.4779(2) 0.6316(2) 1.3457(2) 0.0689(7) Uani 1 1 d . . . . .
C9 C 0.0669(2) 0.09492(19) 0.18979(18) 0.0259(5) Uani 1 1 d . . . . .
C10 C 0.04337(19) 0.18858(19) 0.21146(18) 0.0251(4) Uani 1 1 d . . . . .
C12A C 0.77513(19) 0.98909(19) 1.28230(18) 0.0260(5) Uani 1 1 d . . . . .
C8A C 0.88433(19) 0.8642(2) 1.30085(18) 0.0258(5) Uani 1 1 d . . . . .
C8 C -0.0234(2) -0.0095(2) 0.11742(18) 0.0282(5) Uani 1 1 d . . . . .
C19 C 0.1221(2) 0.29637(19) 0.28776(18) 0.0269(5) Uani 1 1 d . . . . .
C3A C 0.8817(2) 0.7557(2) 1.27612(19) 0.0296(5) Uani 1 1 d . . . . .
C9A C 0.77864(19) 0.88102(19) 1.26286(17) 0.0246(4) Uani 1 1 d . . . . .
C19A C 0.5681(2) 0.79649(19) 1.17788(18) 0.0279(5) Uani 1 1 d . . . . .
C10A C 0.6795(2) 0.79285(19) 1.21135(18) 0.0257(5) Uani 1 1 d . . . . .
C13A C 0.7647(2) 1.0753(2) 1.29474(19) 0.0291(5) Uani 1 1 d . . . . .
C18A C 0.50502(19) 0.85460(19) 1.14879(18) 0.0262(5) Uani 1 1 d . . . . .
C7A C 0.9891(2) 0.9524(2) 1.36192(19) 0.0305(5) Uani 1 1 d . . . . .
H7A H 0.992364 1.024688 1.378737 0.037 Uiso 1 1 calc R . . . .
O30 O 0.3292(3) 0.5689(2) 0.63826(19) 0.0838(10) Uani 1 1 d . . . . .
C7 C -0.0050(3) -0.1094(2) 0.0982(2) 0.0371(6) Uani 1 1 d . . . . .
H7 H 0.067138 -0.109398 0.129071 0.045 Uiso 1 1 calc R . . . .
C3 C -0.1315(2) -0.0109(2) 0.06822(18) 0.0309(5) Uani 1 1 d . . . . .
C18 C 0.2312(2) 0.3648(2) 0.33838(19) 0.0286(5) Uani 1 1 d . . . . .
O29A O 0.2468(2) 0.8342(3) 1.2326(2) 0.0788(8) Uani 1 1 d . . . . .
C12 C 0.1787(2) 0.1013(2) 0.2436(2) 0.0304(5) Uani 1 1 d . . . . .
C2A C 0.7739(2) 0.6626(2) 1.2162(2) 0.0358(6) Uani 1 1 d . . . . .
C25 C 0.2071(2) 0.2704(2) 0.4987(2) 0.0342(5) Uani 1 1 d . . . . .
C2 C -0.1530(2) 0.0917(2) 0.08916(19) 0.0312(5) Uani 1 1 d . . . . .
C17A C 0.5056(2) 0.9514(2) 1.11610(19) 0.0313(5) Uani 1 1 d . . . . .
H17C H 0.558704 0.963595 1.079267 0.038 Uiso 1 1 calc R . . . .
H17D H 0.430781 0.935999 1.064729 0.038 Uiso 1 1 calc R . . . .
C23 C 0.0337(2) 0.3583(2) 0.47673(19) 0.0335(5) Uani 1 1 d . . . . .
C13 C 0.2727(2) 0.1105(2) 0.2921(2) 0.0339(5) Uani 1 1 d . . . . .
C4A C 0.9815(2) 0.7361(2) 1.3104(2) 0.0383(6) Uani 1 1 d . . . . .
H4A H 0.979478 0.664197 1.292501 0.046 Uiso 1 1 calc R . . . .
C4 C -0.2215(2) -0.1113(2) 0.0011(2) 0.0416(6) Uani 1 1 d . . . . .
H4 H -0.293552 -0.112281 -0.032173 0.050 Uiso 1 1 calc R . . . .
C15A C 0.6202(2) 1.1445(2) 1.2158(2) 0.0321(5) Uani 1 1 d . . . . .
H15C H 0.595259 1.206118 1.231428 0.038 Uiso 1 1 calc R . . . .
H15D H 0.628619 1.131517 1.145115 0.038 Uiso 1 1 calc R . . . .
C6A C 1.0868(2) 0.9316(2) 1.3968(2) 0.0373(6) Uani 1 1 d . . . . .
H6A H 1.155686 0.990103 1.437726 0.045 Uiso 1 1 calc R . . . .
C14A C 0.7340(2) 1.1730(2) 1.3046(2) 0.0350(5) Uani 1 1 d . . . . .
H14C H 0.791984 1.229559 1.298030 0.042 Uiso 1 1 calc R . . . .
H14D H 0.730200 1.202050 1.376550 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2175(2) 0.5894(2) 0.3890(2) 0.0334(5) Uani 1 1 d . . . . .
C5 C -0.2023(3) -0.2087(2) -0.0151(2) 0.0478(8) Uani 1 1 d . . . . .
H5 H -0.261859 -0.275559 -0.058828 0.057 Uiso 1 1 calc R . . . .
C20A C 0.4572(2) 0.6830(2) 0.9460(2) 0.0369(6) Uani 1 1 d . . . . .
C24A C 0.5556(2) 0.9319(2) 1.3807(2) 0.0354(6) Uani 1 1 d . . . . .
C21 C -0.0148(2) 0.4334(2) 0.2835(2) 0.0344(5) Uani 1 1 d . . . . .
C5A C 1.0835(2) 0.8238(3) 1.3712(2) 0.0412(6) Uani 1 1 d . . . . .
H5A H 1.150007 0.810754 1.395130 0.049 Uiso 1 1 calc R . . . .
C17 C 0.3508(2) 0.3827(3) 0.3455(3) 0.0413(6) Uani 1 1 d . . . . .
H17A H 0.350940 0.351484 0.272266 0.050 Uiso 1 1 calc R . . . .
H17B H 0.394652 0.461117 0.374746 0.050 Uiso 1 1 calc R . . . .
C6 C -0.0945(3) -0.2070(2) 0.0336(2) 0.0465(7) Uani 1 1 d . . . . .
H6 H -0.082607 -0.273033 0.022253 0.056 Uiso 1 1 calc R . . . .
C21A C 0.4098(2) 0.5609(2) 1.0715(2) 0.0403(6) Uani 1 1 d . . . . .
C15 C 0.4540(2) 0.2623(3) 0.3689(3) 0.0472(7) Uani 1 1 d . . . . .
H15A H 0.532903 0.288134 0.416457 0.057 Uiso 1 1 calc R . . . .
H15B H 0.451225 0.263898 0.297329 0.057 Uiso 1 1 calc R . . . .
C20 C 0.1423(3) 0.4590(2) 0.1784(2) 0.0456(7) Uani 1 1 d . . . . .
C22A C 0.2707(2) 0.6774(2) 1.0095(2) 0.0403(6) Uani 1 1 d . . . . .
C14 C 0.3932(2) 0.1448(3) 0.3572(2) 0.0434(7) Uani 1 1 d . . . . .
H14A H 0.425081 0.095956 0.320944 0.052 Uiso 1 1 calc R . . . .
H14B H 0.402682 0.141280 0.429340 0.052 Uiso 1 1 calc R . . . .
C25A C 0.4720(3) 0.7013(2) 1.3165(2) 0.0437(7) Uani 1 1 d . . . . .
C23A C 0.3309(3) 0.8233(3) 1.2455(3) 0.0478(7) Uani 1 1 d . . . . .
C24 C 0.2661(3) 0.4924(2) 0.5664(2) 0.0469(7) Uani 1 1 d . . . . .
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'
Co Co -2.3653 3.6143 '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
C19 Co2 Co1 50.48(7) . . ?
C18 Co2 Co1 51.24(7) . . ?
C18 Co2 C19 39.78(10) . . ?
C25 Co2 Co1 148.49(8) . . ?
C25 Co2 C19 100.92(10) . . ?
C25 Co2 C18 99.15(11) . . ?
C25 Co2 C23 102.49(12) . . ?
C25 Co2 C24 96.95(13) . . ?
C23 Co2 Co1 99.80(8) . . ?
C23 Co2 C19 108.31(10) . . ?
C23 Co2 C18 144.85(10) . . ?
C24 Co2 Co1 100.12(9) . . ?
C24 Co2 C19 140.66(11) . . ?
C24 Co2 C18 102.98(12) . . ?
C24 Co2 C23 101.50(13) . . ?
C19A Co1A Co2A 51.60(7) . . ?
C19A Co1A C18A 40.36(10) . . ?
C18A Co1A Co2A 50.31(7) . . ?
C20A Co1A Co2A 147.42(9) . . ?
C20A Co1A C19A 98.87(11) . . ?
C20A Co1A C18A 99.14(11) . . ?
C20A Co1A C21A 98.85(13) . . ?
C20A Co1A C22A 100.87(13) . . ?
C21A Co1A Co2A 101.96(9) . . ?
C21A Co1A C19A 104.90(11) . . ?
C21A Co1A C18A 143.06(11) . . ?
C21A Co1A C22A 101.07(13) . . ?
C22A Co1A Co2A 99.40(9) . . ?
C22A Co1A C19A 144.32(12) . . ?
C22A Co1A C18A 106.82(12) . . ?
C19A Co2A Co1A 50.22(7) . . ?
C18A Co2A Co1A 50.87(7) . . ?
C18A Co2A C19A 40.10(10) . . ?
C24A Co2A Co1A 148.49(8) . . ?
C24A Co2A C19A 101.67(11) . . ?
C24A Co2A C18A 99.24(11) . . ?
C24A Co2A C25A 102.07(13) . . ?
C24A Co2A C23A 98.62(13) . . ?
C25A Co2A Co1A 97.88(10) . . ?
C25A Co2A C19A 100.94(12) . . ?
C25A Co2A C18A 139.01(12) . . ?
C25A Co2A C23A 108.49(15) . . ?
C23A Co2A Co1A 97.85(10) . . ?
C23A Co2A C19A 139.58(12) . . ?
C23A Co2A C18A 102.35(12) . . ?
C19 Co1 Co2 52.23(7) . . ?
C19 Co1 C18 40.11(10) . . ?
C18 Co1 Co2 50.53(7) . . ?
C22 Co1 Co2 98.28(8) . . ?
C22 Co1 C19 143.01(11) . . ?
C22 Co1 C18 105.47(11) . . ?
C22 Co1 C21 105.68(11) . . ?
C21 Co1 Co2 97.85(8) . . ?
C21 Co1 C19 100.73(11) . . ?
C21 Co1 C18 138.25(10) . . ?
C20 Co1 Co2 152.59(10) . . ?
C20 Co1 C19 104.68(11) . . ?
C20 Co1 C18 102.76(12) . . ?
C20 Co1 C22 95.02(12) . . ?
C20 Co1 C21 101.48(14) . . ?
C10 O1 C2 122.57(18) . . ?
C2A O1A C10A 122.6(2) . . ?
C15A O16A C17A 115.08(19) . . ?
C15 O16 C17 116.5(2) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C12 119.0(2) . . ?
C12 C9 C8 121.5(2) . . ?
O1 C10 C19 112.89(19) . . ?
C9 C10 O1 121.6(2) . . ?
C9 C10 C19 125.5(2) . . ?
C13A C12A C9A 175.6(3) . . ?
C3A C8A C9A 118.6(2) . . ?
C3A C8A C7A 118.9(2) . . ?
C7A C8A C9A 122.4(2) . . ?
C7 C8 C9 121.5(2) . . ?
C3 C8 C9 119.0(2) . . ?
C3 C8 C7 119.5(2) . . ?
Co1 C19 Co2 77.30(9) . . ?
C10 C19 Co2 130.88(16) . . ?
C10 C19 Co1 134.57(17) . . ?
C18 C19 Co2 67.97(14) . . ?
C18 C19 Co1 70.52(15) . . ?
C18 C19 C10 146.4(2) . . ?
C8A C3A C2A 120.2(2) . . ?
C4A C3A C8A 120.4(2) . . ?
C4A C3A C2A 119.4(2) . . ?
C12A C9A C8A 121.7(2) . . ?
C10A C9A C12A 118.6(2) . . ?
C10A C9A C8A 119.6(2) . . ?
Co1A C19A Co2A 78.18(9) . . ?
C10A C19A Co1A 135.10(18) . . ?
C10A C19A Co2A 129.88(16) . . ?
C18A C19A Co1A 70.36(14) . . ?
C18A C19A Co2A 68.34(14) . . ?
C18A C19A C10A 146.2(2) . . ?
O1A C10A C19A 112.2(2) . . ?
C9A C10A O1A 121.6(2) . . ?
C9A C10A C19A 126.2(2) . . ?
C12A C13A C14A 171.7(3) . . ?
Co2A C18A Co1A 78.82(9) . . ?
C19A C18A Co1A 69.28(14) . . ?
C19A C18A Co2A 71.55(14) . . ?
C19A C18A C17A 144.2(2) . . ?
C17A C18A Co1A 131.12(17) . . ?
C17A C18A Co2A 134.22(17) . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 119.9(2) . . ?
C6A C7A H7A 120.0 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C3 C2 120.4(2) . . ?
C8 C3 C4 120.2(2) . . ?
C4 C3 C2 119.4(2) . . ?
Co2 C18 Co1 78.22(9) . . ?
C19 C18 Co2 72.26(14) . . ?
C19 C18 Co1 69.37(14) . . ?
C19 C18 C17 146.0(2) . . ?
C17 C18 Co2 131.33(18) . . ?
C17 C18 Co1 132.03(18) . . ?
C13 C12 C9 177.2(3) . . ?
O1A C2A C3A 117.2(2) . . ?
O11A C2A O1A 116.5(2) . . ?
O11A C2A C3A 126.2(3) . . ?
O31 C25 Co2 177.9(3) . . ?
O1 C2 C3 117.0(2) . . ?
O11 C2 O1 116.8(2) . . ?
O11 C2 C3 126.2(2) . . ?
O16A C17A C18A 111.13(19) . . ?
O16A C17A H17C 109.4 . . ?
O16A C17A H17D 109.4 . . ?
C18A C17A H17C 109.4 . . ?
C18A C17A H17D 109.4 . . ?
H17C C17A H17D 108.0 . . ?
O29 C23 Co2 176.0(2) . . ?
C12 C13 C14 168.9(3) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A C3A 119.9(3) . . ?
C5A C4A H4A 120.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
O16A C15A H15C 109.4 . . ?
O16A C15A H15D 109.4 . . ?
O16A C15A C14A 111.2(2) . . ?
H15C C15A H15D 108.0 . . ?
C14A C15A H15C 109.4 . . ?
C14A C15A H15D 109.4 . . ?
C7A C6A H6A 119.6 . . ?
C7A C6A C5A 120.7(3) . . ?
C5A C6A H6A 119.6 . . ?
C13A C14A C15A 110.8(2) . . ?
C13A C14A H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C15A C14A H14C 109.5 . . ?
C15A C14A H14D 109.5 . . ?
H14C C14A H14D 108.1 . . ?
O28 C22 Co1 178.2(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
O27A C20A Co1A 176.0(3) . . ?
O30A C24A Co2A 178.7(3) . . ?
O27 C21 Co1 176.5(2) . . ?
C4A C5A C6A 120.1(2) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
O16 C17 C18 111.2(2) . . ?
O16 C17 H17A 109.4 . . ?
O16 C17 H17B 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O26A C21A Co1A 178.6(3) . . ?
O16 C15 H15A 109.6 . . ?
O16 C15 H15B 109.6 . . ?
O16 C15 C14 110.4(2) . . ?
H15A C15 H15B 108.1 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
O26 C20 Co1 176.5(3) . . ?
O28A C22A Co1A 177.2(3) . . ?
C13 C14 C15 108.6(2) . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
O31A C25A Co2A 175.3(3) . . ?
O29A C23A Co2A 177.4(3) . . ?
O30 C24 Co2 179.5(3) . . ?
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
Co2 Co1 2.4680(5) . ?
Co2 C19 2.000(2) . ?
Co2 C18 1.946(2) . ?
Co2 C25 1.805(3) . ?
Co2 C23 1.826(3) . ?
Co2 C24 1.821(3) . ?
Co1A Co2A 2.4746(5) . ?
Co1A C19A 1.943(2) . ?
Co1A C18A 1.957(2) . ?
Co1A C20A 1.802(3) . ?
Co1A C21A 1.828(3) . ?
Co1A C22A 1.838(3) . ?
Co2A C19A 1.981(2) . ?
Co2A C18A 1.941(2) . ?
Co2A C24A 1.808(3) . ?
Co2A C25A 1.809(3) . ?
Co2A C23A 1.819(3) . ?
Co1 C19 1.951(2) . ?
Co1 C18 1.966(2) . ?
Co1 C22 1.805(3) . ?
Co1 C21 1.836(3) . ?
Co1 C20 1.802(3) . ?
O1 C10 1.377(3) . ?
O1 C2 1.382(3) . ?
O1A C10A 1.384(3) . ?
O1A C2A 1.379(3) . ?
O16A C17A 1.433(3) . ?
O16A C15A 1.426(3) . ?
O11 C2 1.200(3) . ?
O28 C22 1.136(3) . ?
O16 C17 1.423(3) . ?
O16 C15 1.422(4) . ?
O27 C21 1.123(3) . ?
O30A C24A 1.135(3) . ?
O31 C25 1.136(3) . ?
O27A C20A 1.133(3) . ?
O29 C23 1.124(3) . ?
O11A C2A 1.207(3) . ?
O26A C21A 1.133(3) . ?
O28A C22A 1.128(3) . ?
O26 C20 1.132(3) . ?
O31A C25A 1.134(4) . ?
C9 C10 1.361(3) . ?
C9 C8 1.448(3) . ?
C9 C12 1.425(3) . ?
C10 C19 1.439(3) . ?
C12A C9A 1.433(3) . ?
C12A C13A 1.185(3) . ?
C8A C3A 1.406(3) . ?
C8A C9A 1.450(3) . ?
C8A C7A 1.408(3) . ?
C8 C7 1.408(4) . ?
C8 C3 1.392(4) . ?
C19 C18 1.343(3) . ?
C3A C2A 1.461(4) . ?
C3A C4A 1.393(4) . ?
C9A C10A 1.357(3) . ?
C19A C10A 1.434(3) . ?
C19A C18A 1.345(3) . ?
C13A C14A 1.469(3) . ?
C18A C17A 1.496(3) . ?
C7A H7A 0.9300 . ?
C7A C6A 1.379(3) . ?
O30 C24 1.127(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(4) . ?
C3 C2 1.462(4) . ?
C3 C4 1.403(4) . ?
C18 C17 1.501(4) . ?
O29A C23A 1.131(4) . ?
C12 C13 1.190(4) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C13 C14 1.464(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C14A 1.521(4) . ?
C6A H6A 0.9300 . ?
C6A C5A 1.394(4) . ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C5A H5A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C6 H6 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.523(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
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
Co2 C19 C18 Co1 -83.77(7) . . . . ?
Co2 C19 C18 C17 140.0(4) . . . . ?
Co2 C18 C17 O16 40.7(3) . . . . ?
Co1A C19A C10A O1A -27.4(3) . . . . ?
Co1A C19A C10A C9A 155.2(2) . . . . ?
Co1A C19A C18A Co2A 84.70(7) . . . . ?
Co1A C19A C18A C17A -132.7(4) . . . . ?
Co1A C18A C17A O16A 154.00(17) . . . . ?
Co2A C19A C10A O1A 90.0(2) . . . . ?
Co2A C19A C10A C9A -87.4(3) . . . . ?
Co2A C19A C18A Co1A -84.70(7) . . . . ?
Co2A C19A C18A C17A 142.6(4) . . . . ?
Co2A C18A C17A O16A 34.7(3) . . . . ?
Co1 C19 C18 Co2 83.77(7) . . . . ?
Co1 C19 C18 C17 -136.2(4) . . . . ?
Co1 C18 C17 O16 155.95(19) . . . . ?
O1 C10 C19 Co2 91.4(2) . . . . ?
O1 C10 C19 Co1 -25.0(3) . . . . ?
O1 C10 C19 C18 -154.6(3) . . . . ?
O16A C15A C14A C13A 48.9(3) . . . . ?
O16 C15 C14 C13 55.0(3) . . . . ?
C9 C10 C19 Co2 -86.4(3) . . . . ?
C9 C10 C19 Co1 157.21(19) . . . . ?
C9 C10 C19 C18 27.6(5) . . . . ?
C9 C8 C7 C6 176.6(2) . . . . ?
C9 C8 C3 C2 0.2(3) . . . . ?
C9 C8 C3 C4 -177.5(2) . . . . ?
C10 O1 C2 O11 -177.3(2) . . . . ?
C10 O1 C2 C3 3.1(3) . . . . ?
C10 C9 C8 C7 -175.8(2) . . . . ?
C10 C9 C8 C3 2.5(3) . . . . ?
C10 C19 C18 Co2 -131.8(4) . . . . ?
C10 C19 C18 Co1 144.4(4) . . . . ?
C10 C19 C18 C17 8.2(7) . . . . ?
C12A C9A C10A O1A 179.71(19) . . . . ?
C12A C9A C10A C19A -3.2(3) . . . . ?
C8A C3A C2A O1A -2.4(3) . . . . ?
C8A C3A C2A O11A 179.4(3) . . . . ?
C8A C3A C4A C5A 1.4(4) . . . . ?
C8A C9A C10A O1A -2.9(3) . . . . ?
C8A C9A C10A C19A 174.2(2) . . . . ?
C8A C7A C6A C5A 0.7(4) . . . . ?
C8 C9 C10 O1 -2.5(3) . . . . ?
C8 C9 C10 C19 175.1(2) . . . . ?
C8 C7 C6 C5 1.4(4) . . . . ?
C8 C3 C2 O1 -2.9(3) . . . . ?
C8 C3 C2 O11 177.5(2) . . . . ?
C8 C3 C4 C5 0.4(4) . . . . ?
C19 C18 C17 O16 -84.7(4) . . . . ?
C3A C8A C9A C12A -178.2(2) . . . . ?
C3A C8A C9A C10A 4.4(3) . . . . ?
C3A C8A C7A C6A -0.2(3) . . . . ?
C3A C4A C5A C6A -1.0(4) . . . . ?
C9A C8A C3A C2A -1.8(3) . . . . ?
C9A C8A C3A C4A 179.5(2) . . . . ?
C9A C8A C7A C6A 179.4(2) . . . . ?
C19A C18A C17A O16A -91.9(4) . . . . ?
C10A O1A C2A O11A -177.5(2) . . . . ?
C10A O1A C2A C3A 4.2(3) . . . . ?
C10A C19A C18A Co1A 145.0(4) . . . . ?
C10A C19A C18A Co2A -130.3(4) . . . . ?
C10A C19A C18A C17A 12.3(6) . . . . ?
C18A C19A C10A O1A -157.5(3) . . . . ?
C18A C19A C10A C9A 25.2(5) . . . . ?
C7A C8A C3A C2A 177.9(2) . . . . ?
C7A C8A C3A C4A -0.8(3) . . . . ?
C7A C8A C9A C12A 2.1(3) . . . . ?
C7A C8A C9A C10A -175.2(2) . . . . ?
C7A C6A C5A C4A -0.1(4) . . . . ?
C7 C8 C3 C2 178.5(2) . . . . ?
C7 C8 C3 C4 0.8(3) . . . . ?
C3 C8 C7 C6 -1.7(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C12 C9 C10 O1 -179.19(19) . . . . ?
C12 C9 C10 C19 -1.6(3) . . . . ?
C12 C9 C8 C7 0.9(3) . . . . ?
C12 C9 C8 C3 179.1(2) . . . . ?
C12 C13 C14 C15 -18.4(14) . . . . ?
C2A O1A C10A C9A -1.6(3) . . . . ?
C2A O1A C10A C19A -179.0(2) . . . . ?
C2A C3A C4A C5A -177.3(2) . . . . ?
C2 O1 C10 C9 -0.4(3) . . . . ?
C2 O1 C10 C19 -178.26(19) . . . . ?
C2 C3 C4 C5 -177.3(2) . . . . ?
C17A O16A C15A C14A -107.2(2) . . . . ?
C4A C3A C2A O1A 176.3(2) . . . . ?
C4A C3A C2A O11A -1.8(4) . . . . ?
C4 C3 C2 O1 174.8(2) . . . . ?
C4 C3 C2 O11 -4.8(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C15A O16A C17A C18A 132.8(2) . . . . ?
C17 O16 C15 C14 -116.0(3) . . . . ?
C15 O16 C17 C18 128.5(2) . . . . ?
