#------------------------------------------------------------------------------
#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/85/7158552.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_7158552
loop_
_publ_author_name
'Stakanovs, Georgijs'
'Belyakov, Sergey'
'Jirgensons, Aigars'
'Rasina, Dace'
_publ_section_title
;
 Convergent Biomimetic Semisynthesis of Disesquiterpenoid Rumphellolide J
;
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB00238H
_journal_year                    2022
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C15 H24 O2'
_chemical_formula_sum            'C15 H24 O2'
_chemical_formula_weight         236.36
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_audit_creation_date             2021-10-21
_audit_creation_method
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.879(2)
_cell_angle_beta                 100.4135(17)
_cell_angle_gamma                102.0461(16)
_cell_formula_units_Z            6
_cell_length_a                   9.17564(16)
_cell_length_b                   15.1486(3)
_cell_length_c                   16.0961(4)
_cell_measurement_reflns_used    18032
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.7810
_cell_measurement_theta_min      3.0910
_cell_volume                     2071.52(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.6729
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  23.00   0.50    2.00    --  -47.65  88.00-150.00  148
  2  ω    -11.00  71.00   0.50    2.00    --   47.65 -88.00  92.00  164
  3  ω    -88.00 -63.00   0.50    9.00    --  -86.25  88.00-150.00   50
  4  ω   -143.00-118.00   0.50    9.00    --  -86.25 -88.00  92.00   50
  5  ω    119.00 150.00   0.50    9.00    --  107.75  88.00-150.00   62
  6  ω     96.00 123.00   0.50    9.00    --  107.75 -88.00  92.00   54
  7  ω   -109.00 -82.00   0.50    2.00    --  -47.65-125.00-180.00   54
  8  ω   -119.00 -94.00   0.50    2.00    --  -47.65 -77.00   0.00   50
  9  ω   -119.00 -94.00   0.50    2.00    --  -47.65 -77.00 -60.00   50
 10  ω   -114.00 -89.00   0.50    2.00    --  -47.65 -77.00-150.00   50
 11  ω   -119.00 -94.00   0.50    2.00    --  -47.65 -77.00 -90.00   50
 12  ω    -25.00  10.00   0.50    2.00    --   47.65 -19.00  60.00   70
 13  ω     56.00  82.00   0.50    2.00    --   47.65-125.00-180.00   52
 14  ω    -20.00  35.00   0.50    2.00    --   47.65 -19.00-180.00  110
 15  ω     88.00 117.00   0.50    2.00    --   47.65  77.00 150.00   58
 16  ω     14.00  39.00   0.50    2.00    --   47.65 -19.00  60.00   50
 17  ω     49.00  95.00   0.50    2.00    --   47.65-125.00 -60.00   92
 18  ω     89.00 120.00   0.50    2.00    --   47.65  77.00-180.00   62
 19  ω     88.00 120.00   0.50    2.00    --   47.65  77.00  90.00   64
 20  ω    -42.00 -12.00   0.50    9.00    --  -86.25  30.00  60.00   60
 21  ω    102.00 134.00   0.50    9.00    --  107.75 -88.00-119.54   64
 22  ω     46.00  72.00   0.50    9.00    --  107.75 -88.00-119.54   52
 23  ω     95.00 165.00   0.50    9.00    --  107.75  15.00  30.00  140
 24  ω     37.00  91.00   0.50    9.00    --  107.75 -94.00-120.00  108
 25  ω     58.00 107.00   0.50    9.00    --  107.75-107.00 -87.07   98
 26  ω     66.00 118.00   0.50    9.00    --  107.75 -88.00-166.41  104
 27  ω     60.00 106.00   0.50    9.00    --  107.75 -97.00 -26.84   92
 28  ω    125.00 151.00   0.50    9.00    --  107.75  61.00 150.00   52
 29  ω    107.00 133.00   0.50    9.00    --  107.75 -85.00   9.01   52
 30  ω     77.00 107.00   0.50    9.00    --  107.75-102.00 177.41   60
 31  ω     38.00  64.00   0.50    9.00    --  107.75 -88.00 -42.04   52
 32  ω     97.00 123.00   0.50    9.00    --  107.75 125.00  90.00   52
 33  ω    140.00 171.00   0.50    9.00    --  107.75 125.00  90.00   62
 34  ω     45.00  73.00   0.50    9.00    --  107.75 -77.00  90.00   56
 35  ω    125.00 152.00   0.50    9.00    --  107.75  77.00   0.00   54
 36  ω    106.00 134.00   0.50    9.00    --  107.75  15.00 -30.00   56
 37  ω     39.00  87.00   0.50    9.00    --  107.75 -77.00 120.00   96
 38  ω     48.00  73.00   0.50    9.00    --  107.75 -85.00   9.01   50
 39  ω     36.00  63.00   0.50    9.00    --  107.75 -61.00 -90.00   54
 40  ω     65.00 106.00   0.50    9.00    --  107.75 -94.00  30.00   82
 41  ω     42.00  68.00   0.50    9.00    --  107.75 -77.00  30.00   52
 42  ω     80.00 105.00   0.50    9.00    --  107.75 -94.00   0.00   50
 43  ω     36.00  63.00   0.50    9.00    --  107.75 -94.00   0.00   54
 44  ω     36.00  67.00   0.50    9.00    --  107.75 -61.00  30.00   62
 45  ω     36.00  61.00   0.50    9.00    --  107.75 -77.00-150.00   50
 46  ω     68.00 106.00   0.50    9.00    --  107.75 -94.00 -60.00   76
 47  ω    144.00 171.00   0.50    9.00    --  107.75  77.00-120.00   54
 48  ω    124.00 178.00   0.50    9.00    --  107.75  30.00  90.00  108
 49  ω     71.00 107.00   0.50    9.00    --  107.75-105.00 152.13   72
 50  ω     93.00 118.00   0.50    9.00    --  107.75  61.00 150.00   50
 51  ω     63.00 104.00   0.50    9.00    --  107.75 -94.00  90.00   82
 52  ω     59.00  92.00   0.50    9.00    --  107.75-125.00-120.00   66
 53  ω     37.00  62.00   0.50    9.00    --  107.75 -85.00  -2.36   50
 54  ω    120.00 146.00   0.50    9.00    --  107.75  77.00 150.00   52
 55  ω     36.00  62.00   0.50    9.00    --  107.75 -61.00  60.00   52
 56  ω     59.00  84.00   0.50    9.00    --  107.75 -77.00 -30.00   50
 57  ω    153.00 178.00   0.50    9.00    --  107.75  45.00-180.00   50
 58  ω     81.00 106.00   0.50    9.00    --  107.75 -94.00-180.00   50
 59  ω    107.00 132.00   0.50    9.00    --  107.75 -88.00 -42.04   50
 60  ω    109.00 177.00   0.50    9.00    --  107.75 125.00  30.00  136
 61  ω    127.00 174.00   0.50    9.00    --  107.75  45.00 120.00   94
 62  ω     59.00  89.00   0.50    9.00    --  107.75 -94.00  60.00   60
 63  ω     89.00 134.00   0.50    9.00    --  107.75  77.00 -60.00   90
 64  ω    147.00 177.00   0.50    9.00    --  107.75  77.00 -60.00   60
 65  ω     41.00  73.00   0.50    9.00    --  107.75 -94.00-180.00   64
 66  ω     89.00 114.00   0.50    9.00    --  107.75  77.00  60.00   50
 67  ω    141.00 166.00   0.50    9.00    --  107.75  77.00  60.00   50
 68  ω     97.00 133.00   0.50    9.00    --  107.75  45.00-180.00   72
 69  ω     36.00  70.00   0.50    9.00    --  107.75-125.00 -90.00   68
 70  ω     67.00  93.00   0.50    9.00    --  107.75 -94.00 120.00   52
 71  ω     57.00  91.00   0.50    9.00    --  107.75 -77.00 -90.00   68
 72  ω     35.00  63.00   0.50    9.00    --  107.75 -61.00   0.00   56
 73  ω     71.00  96.00   0.50    9.00    --  107.75-125.00 120.00   50
 74  ω    126.00 153.00   0.50    9.00    --  107.75  30.00-180.00   54
 75  ω     90.00 127.00   0.50    9.00    --  107.75  77.00  90.00   74
 76  ω     88.00 114.00   0.50    9.00    --  107.75  77.00 150.00   52
 77  ω    153.00 178.00   0.50    9.00    --  107.75  15.00 -30.00   50
 78  ω    103.00 128.00   0.50    9.00    --  107.75  30.00 120.00   50
 79  ω     90.00 115.00   0.50    9.00    --  107.75 -85.00  -2.36   50
 80  ω     99.00 177.00   0.50    9.00    --  107.75  30.00 -90.00  156
 81  ω     87.00 112.00   0.50    9.00    --  107.75-125.00 -30.00   50
 82  ω     36.00  61.00   0.50    9.00    --  107.75-125.00  60.00   50
 83  ω     38.00  65.00   0.50    9.00    --  107.75-125.00  90.00   54
 84  ω    105.00 141.00   0.50    9.00    --  107.75  88.00-145.06   72
 85  ω    151.00 178.00   0.50    9.00    --  107.75  45.00-150.00   54
 86  ω    108.00 176.00   0.50    9.00    --  107.75  30.00-150.00  136
 87  ω    106.00 131.00   0.50    9.00    --  107.75  15.00 150.00   50
 88  ω     94.00 119.00   0.50    9.00    --  107.75  77.00-120.00   50
 89  ω     36.00  61.00   0.50    9.00    --  107.75 -61.00-180.00   50
 90  ω    110.00 142.00   0.50    9.00    --  107.75  61.00 -60.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0627055000
_diffrn_orient_matrix_UB_12      -0.0377455000
_diffrn_orient_matrix_UB_13      -0.0795137000
_diffrn_orient_matrix_UB_21      0.0503466000
_diffrn_orient_matrix_UB_22      -0.0731699000
_diffrn_orient_matrix_UB_23      0.0434392000
_diffrn_orient_matrix_UB_31      -0.1574231000
_diffrn_orient_matrix_UB_32      -0.0699375000
_diffrn_orient_matrix_UB_33      -0.0448408000
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37044
_diffrn_reflns_theta_full        73.0
_diffrn_reflns_theta_max         77.48
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.99806
_exptl_absorpt_correction_T_min  0.94198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    1.1367
_exptl_crystal_description       Needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.6185
_refine_diff_density_min         -0.2107
_refine_diff_density_rms         0.0441
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_d_res_high            0.7897
_refine_ls_d_res_low             15.2388
_refine_ls_goodness_of_fit_ref   1.0570
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    204
_refine_ls_number_parameters     961
_refine_ls_number_reflns         11863
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0570
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0046
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1031P)²+0.8797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1790
_reflns_Friedel_coverage         0.374
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_gt                10849
_reflns_number_total             11863
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ob00238h2.cif
_cod_data_source_block           GS672
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C90 H144 O12'
_cod_original_formula_weight         1418.14
_cod_original_formula_moiety         '6(C15 H24 O2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2071.53(8)
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               7158552
_chemical_oxdiff_formula         'C90 H144 O12'
_chemical_oxdiff_usercomment     'from Georgijs'
_diffrn_oxdiff_digest_frames
;
0150f4ac4f7ff7e0e91eb444dc10ef61cd00026213c
;
_diffrn_oxdiff_digest_hkl
;
01e5c07bdab9f82049448a7081a6409fdca8e8
;
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C56(H56), C22(H22), C73(H73), C39(H39), C70(H70), C2(H2), C36(H36),
 C87(H87), C19(H19), C53(H53), C90(H90)
2.b Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b), C79(H79a,H79b), C40(H40a,H40b), C60(H60a,H60b), C58(H58a,
 H58b), C62(H62a,H62b), C41(H41a,H41b), C57(H57a,H57b), C74(H74a,H74b),
 C78(H78a,H78b), C43(H43a,H43b), C6(H6a,H6b), C77(H77a,H77b), C26(H26a,H26b),
 C61(H61a,H61b), C3(H3a,H3b), C23(H23a,H23b), C45(H45a,H45b), C54(H54a,H54b),
 C27(H27a,H27b), C71(H71a,H71b), C7(H7a,H7b), C75(H75a,H75b), C24(H24a,H24b),
 C11(H11a,H11b), C10(H10a,H10b), C37(H37a,H37b), C9(H9a,H9b), C44(H44a,H44b),
 C92(H92a,H92b), C20(H20a,H20b), C91(H91a,H91b), C94(H94a,H94b), C95(H95a,H95b),
  C96(H96a,H96b), C88(H88a,H88b)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C80(H80a,H80b,H80c), C64(H64a,H64b,H64c), C65(H65a,H65b,
 H65c), C13(H13a,H13b,H13c), C99(H99a,H99b,H99c), C48(H48a,H48b,H48c), C63(H63a,
 H63b,H63c), C46(H46a,H46b,H46c), C29(H29a,H29b,H29c), C82(H82a,H82b,H82c),
 C98(H98a,H98b,H98c), C81(H81a,H81b,H81c), C30(H30a,H30b,H30c), C47(H47a,H47b,
 H47c), C12(H12a,H12b,H12c), C31(H31a,H31b,H31c), C97(H97a,H97b,H97c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.729
_oxdiff_exptl_absorpt_empirical_full_min 0.459
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 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_refinement_flags_posn
O16 O 0.9945(3) 0.68075(18) 0.8167(2) 0.0400(6) Uani 1.000000 .
O17 O 0.8712(3) 0.79121(19) 0.8122(2) 0.0402(6) Uani 1.000000 .
H17 H 0.794(10) 0.740(6) 0.823(5) 0.10(3) Uiso 1.000000 .
O33 O 0.6352(3) 0.66093(19) 0.8209(2) 0.0425(7) Uani 1.000000 .
O50 O 0.1871(3) 0.4946(2) 0.1915(2) 0.0444(7) Uani 1.000000 .
O68 O 0.0370(3) 0.6259(2) 0.1848(2) 0.0470(7) Uani 1.000000 .
H68 H 0.079(6) 0.583(4) 0.185(3) 0.043(13) Uiso 1.000000 .
O34 O 0.7530(3) 0.5466(2) 0.8153(2) 0.0429(7) Uani 1.000000 .
H34 H 0.827(10) 0.598(6) 0.823(5) 0.09(2) Uiso 1.000000 .
O84 O 0.3371(3) 0.30214(18) 0.5271(2) 0.0398(6) Uani 1.000000 .
O67 O -0.1638(3) 0.50917(18) 0.1721(2) 0.0440(7) Uani 1.000000 .
O102 O 0.1813(4) 0.4296(2) 0.5268(2) 0.0514(8) Uani 1.000000 .
H102 H 0.245(12) 0.386(7) 0.531(6) 0.12(3) Uiso 1.000000 .
O85 O 0.1602(4) 0.2048(2) 0.5644(3) 0.0556(9) Uani 1.000000 .
H85 H 0.120(11) 0.245(7) 0.555(6) 0.11(3) Uiso 1.000000 .
O51 O -0.0099(3) 0.3823(2) 0.1945(3) 0.0511(8) Uani 1.000000 .
H51 H -0.058(11) 0.424(6) 0.193(6) 0.11(3) Uiso 1.000000 .
O101 O -0.0074(4) 0.3257(2) 0.5485(3) 0.0583(9) Uani 1.000000 .
C15 C 0.9948(4) 0.7600(2) 0.8131(2) 0.0290(7) Uani 1.000000 .
C4 C 1.6213(4) 1.0105(2) 0.8513(2) 0.0292(7) Uani 1.000000 .
C76 C 0.3882(4) 0.1579(2) 0.5471(2) 0.0301(7) Uani 1.000000 .
C83 C 0.2938(4) 0.2292(2) 0.5464(2) 0.0303(7) Uani 1.000000 .
C66 C -0.1110(4) 0.5908(3) 0.1776(3) 0.0340(7) Uani 1.000000 .
C32 C 0.6322(4) 0.5803(3) 0.8187(2) 0.0326(7) Uani 1.000000 .
C28 C 0.5201(4) 0.4869(2) 0.9116(2) 0.0304(7) Uani 1.000000 .
H28a H 0.6317(4) 0.5012(2) 0.9372(2) 0.0365(8) Uiso 1.000000 R
H28b H 0.4742(4) 0.5251(2) 0.9526(2) 0.0365(8) Uiso 1.000000 R
C5 C 1.4710(4) 0.9372(2) 0.8479(2) 0.0270(6) Uani 1.000000 .
H5 H 1.4711(4) 0.9329(2) 0.9090(2) 0.0324(8) Uiso 1.000000 R
C79 C 0.3243(4) 0.0831(2) 0.4567(2) 0.0291(7) Uani 1.000000 .
H79a H 0.2161(4) 0.0809(2) 0.4321(2) 0.0349(8) Uiso 1.000000 R
H79b H 0.3857(4) 0.0976(2) 0.4145(2) 0.0349(8) Uiso 1.000000 R
C56 C -0.4949(4) 0.7212(2) 0.1178(2) 0.0275(7) Uani 1.000000 .
H56 H -0.5034(4) 0.6723(2) 0.0627(2) 0.0330(8) Uiso 1.000000 R
C42 C 0.2381(4) 0.3530(2) 0.2207(2) 0.0305(7) Uani 1.000000 .
C40 C 0.5314(4) 0.3546(3) 0.2463(3) 0.0336(7) Uani 1.000000 .
H40a H 0.6247(4) 0.3830(3) 0.2290(3) 0.0403(9) Uiso 1.000000 R
H40b H 0.5562(4) 0.3684(3) 0.3111(3) 0.0403(9) Uiso 1.000000 R
C60 C -0.1239(4) 0.7580(2) 0.2451(2) 0.0333(7) Uani 1.000000 .
H60a H -0.1927(4) 0.7763(2) 0.2828(2) 0.0399(9) Uiso 1.000000 R
H60b H -0.0294(4) 0.7533(2) 0.2827(2) 0.0399(9) Uiso 1.000000 R
C55 C -0.6111(4) 0.7790(3) 0.0969(2) 0.0309(7) Uani 1.000000 .
C58 C -0.3650(4) 0.6161(2) 0.1875(2) 0.0292(7) Uani 1.000000 .
H58a H -0.3488(4) 0.5956(2) 0.2420(2) 0.0351(8) Uiso 1.000000 R
H58b H -0.4123(4) 0.5590(2) 0.1381(2) 0.0351(8) Uiso 1.000000 R
C25 C 0.4896(4) 0.5078(3) 0.8202(2) 0.0322(7) Uani 1.000000 .
C22 C 0.1928(4) 0.4465(3) 0.8747(3) 0.0340(8) Uani 1.000000 .
H22 H 0.2479(4) 0.4968(3) 0.9298(3) 0.0408(9) Uiso 1.000000 R
C62 C -0.2101(4) 0.6883(3) 0.0865(2) 0.0314(7) Uani 1.000000 .
H62a H -0.3044(4) 0.6500(3) 0.0420(2) 0.0377(8) Uiso 1.000000 R
H62b H -0.1198(4) 0.6778(3) 0.0640(2) 0.0377(8) Uiso 1.000000 R
C41 C 0.4029(4) 0.3994(2) 0.2167(2) 0.0321(7) Uani 1.000000 .
H41a H 0.4005(4) 0.4011(2) 0.1554(2) 0.0385(9) Uiso 1.000000 R
H41b H 0.4312(4) 0.4651(2) 0.2530(2) 0.0385(9) Uiso 1.000000 R
C57 C -0.4810(4) 0.6757(3) 0.1928(2) 0.0306(7) Uani 1.000000 .
H57a H -0.4476(4) 0.7250(3) 0.2494(2) 0.0367(8) Uiso 1.000000 R
H57b H -0.5825(4) 0.6356(3) 0.1906(2) 0.0367(8) Uiso 1.000000 R
C100 C 0.0418(4) 0.4029(3) 0.5375(3) 0.0351(8) Uani 1.000000 .
C73 C 0.6343(4) 0.0667(2) 0.4919(2) 0.0294(7) Uani 1.000000 .
H73 H 0.6016(4) 0.0835(2) 0.4361(2) 0.0353(8) Uiso 1.000000 R
C52 C -0.2078(4) 0.7926(2) 0.1071(2) 0.0288(7) Uani 1.000000 .
C69 C 0.3366(4) -0.0102(2) 0.4755(2) 0.0261(6) Uani 1.000000 .
C74 C 0.6800(4) 0.1551(3) 0.5669(3) 0.0371(8) Uani 1.000000 .
H74a H 0.6934(4) 0.1381(3) 0.6233(3) 0.0445(10) Uiso 1.000000 R
H74b H 0.7798(4) 0.1944(3) 0.5654(3) 0.0445(10) Uiso 1.000000 R
C39 C 0.4877(4) 0.2498(2) 0.2069(2) 0.0307(7) Uani 1.000000 .
H39 H 0.4458(4) 0.2363(2) 0.1423(2) 0.0369(8) Uiso 1.000000 R
C70 C 0.5061(4) -0.0143(2) 0.4970(2) 0.0271(6) Uani 1.000000 .
H70 H 0.5299(4) -0.0204(2) 0.5583(2) 0.0325(8) Uiso 1.000000 R
C59 C -0.2058(4) 0.6618(2) 0.1753(2) 0.0310(7) Uani 1.000000 .
C18 C 0.4449(4) 0.3823(2) 0.8945(3) 0.0324(7) Uani 1.000000 .
C78 C 0.2771(4) -0.0001(3) 0.5595(2) 0.0319(7) Uani 1.000000 .
H78a H 0.1644(4) -0.0095(3) 0.5458(2) 0.0382(8) Uiso 1.000000 R
H78b H 0.3033(4) -0.0460(3) 0.5910(2) 0.0382(8) Uiso 1.000000 R
C43 C 0.2264(5) 0.3379(3) 0.3132(3) 0.0362(8) Uani 1.000000 .
H43a H 0.3298(5) 0.3541(3) 0.3527(3) 0.0435(9) Uiso 1.000000 R
H43b H 0.1655(5) 0.3777(3) 0.3406(3) 0.0435(9) Uiso 1.000000 R
C6 C 1.4155(4) 0.8392(3) 0.7872(2) 0.0325(7) Uani 1.000000 .
H6a H 1.3985(4) 0.8430(3) 0.7257(2) 0.0389(9) Uiso 1.000000 R
H6b H 1.4961(4) 0.8057(3) 0.7968(2) 0.0389(9) Uiso 1.000000 R
C2 C 1.3796(4) 1.0078(2) 0.8284(3) 0.0307(7) Uani 1.000000 .
H2 H 1.3589(4) 0.9997(2) 0.7637(3) 0.0368(8) Uiso 1.000000 R
C86 C -0.0338(5) 0.6157(3) 0.4863(3) 0.0444(10) Uani 1.000000 .
C77 C 0.3594(4) 0.1005(3) 0.6143(2) 0.0308(7) Uani 1.000000 .
H77a H 0.4578(4) 0.1023(3) 0.6528(2) 0.0370(8) Uiso 1.000000 R
H77b H 0.2947(4) 0.1263(3) 0.6513(2) 0.0370(8) Uiso 1.000000 R
C36 C 0.3705(4) 0.1918(2) 0.2443(3) 0.0318(7) Uani 1.000000 .
H36 H 0.4018(4) 0.2170(2) 0.3096(3) 0.0381(9) Uiso 1.000000 R
C26 C 0.4685(4) 0.4113(3) 0.7548(3) 0.0367(8) Uani 1.000000 .
H26a H 0.3639(4) 0.3895(3) 0.7159(3) 0.0440(9) Uiso 1.000000 R
H26b H 0.5439(4) 0.4158(3) 0.7180(3) 0.0440(9) Uiso 1.000000 R
C61 C -0.0847(4) 0.8302(3) 0.1942(2) 0.0328(7) Uani 1.000000 .
H61a H -0.0897(4) 0.8929(3) 0.2265(2) 0.0394(9) Uiso 1.000000 R
H61b H 0.0193(4) 0.8348(3) 0.1837(2) 0.0394(9) Uiso 1.000000 R
C3 C 1.5310(4) 1.0865(3) 0.8705(3) 0.0360(8) Uani 1.000000 .
H3a H 1.5444(4) 1.1161(3) 0.9337(3) 0.0432(10) Uiso 1.000000 R
H3b H 1.5483(4) 1.1345(3) 0.8379(3) 0.0432(10) Uiso 1.000000 R
C23 C 0.1927(4) 0.4903(3) 0.7995(3) 0.0421(9) Uani 1.000000 .
H23a H 0.1577(4) 0.4403(3) 0.7434(3) 0.0506(11) Uiso 1.000000 R
H23b H 0.1194(4) 0.5299(3) 0.8002(3) 0.0506(11) Uiso 1.000000 R
C72 C 0.7336(4) -0.0045(3) 0.4752(3) 0.0339(7) Uani 1.000000 .
C87 C -0.1739(5) 0.6413(3) 0.5173(3) 0.0360(8) Uani 1.000000 .
H87 H -0.1379(5) 0.6749(3) 0.5812(3) 0.0432(10) Uiso 1.000000 R
C45 C 0.1720(4) 0.2519(3) 0.1578(3) 0.0342(7) Uani 1.000000 .
H45a H 0.0613(4) 0.2407(3) 0.1314(3) 0.0410(9) Uiso 1.000000 R
H45b H 0.2266(4) 0.2426(3) 0.1102(3) 0.0410(9) Uiso 1.000000 R
C49 C 0.1383(4) 0.4176(3) 0.1998(2) 0.0338(7) Uani 1.000000 .
C19 C 0.2666(4) 0.3637(3) 0.8734(3) 0.0337(7) Uani 1.000000 .
H19 H 0.2257(4) 0.3191(3) 0.8135(3) 0.0404(9) Uiso 1.000000 R
C14 C 1.6642(4) 1.0000(3) 0.7639(3) 0.0397(9) Uani 1.000000 .
H14a H 1.704(4) 0.9445(14) 0.7507(11) 0.0596(13) Uiso 1.000000 GR
H14b H 1.5732(9) 0.993(2) 0.7178(4) 0.0596(13) Uiso 1.000000 GR
H14c H 1.743(3) 1.0558(11) 0.7665(7) 0.0596(13) Uiso 1.000000 GR
C54 C -0.4835(4) 0.8378(3) 0.0637(3) 0.0349(8) Uani 1.000000 .
H54a H -0.4894(4) 0.8142(3) 0.0004(3) 0.0419(9) Uiso 1.000000 R
H54b H -0.4742(4) 0.9061(3) 0.0804(3) 0.0419(9) Uiso 1.000000 R
C80 C 0.2370(4) -0.0942(3) 0.4017(3) 0.0383(8) Uani 1.000000 .
H80a H 0.266(3) -0.0907(12) 0.3466(5) 0.0575(12) Uiso 1.000000 GR
H80b H 0.252(3) -0.1522(3) 0.4152(10) 0.0575(12) Uiso 1.000000 GR
H80c H 0.1289(5) -0.0939(13) 0.3958(14) 0.0575(12) Uiso 1.000000 GR
C1 C 1.2246(4) 1.0034(2) 0.8540(3) 0.0362(8) Uani 1.000000 .
C53 C -0.3635(4) 0.8066(2) 0.1244(2) 0.0294(7) Uani 1.000000 .
H53 H -0.3416(4) 0.8496(2) 0.1847(2) 0.0353(8) Uiso 1.000000 R
C27 C 0.4938(4) 0.3435(3) 0.8103(3) 0.0378(8) Uani 1.000000 .
H27a H 0.6030(4) 0.3425(3) 0.8238(3) 0.0454(10) Uiso 1.000000 R
H27b H 0.4302(4) 0.2791(3) 0.7794(3) 0.0454(10) Uiso 1.000000 R
C64 C -0.7597(4) 0.7239(3) 0.0297(3) 0.0380(8) Uani 1.000000 .
H64a H -0.7359(4) 0.6885(18) -0.0227(9) 0.0570(12) Uiso 1.000000 GR
H64b H -0.8207(17) 0.6804(16) 0.0549(8) 0.0570(12) Uiso 1.000000 GR
H64c H -0.8181(18) 0.7674(3) 0.0136(16) 0.0570(12) Uiso 1.000000 GR
C71 C 0.5793(4) -0.0825(3) 0.4418(3) 0.0355(8) Uani 1.000000 .
H71a H 0.5823(4) -0.1396(3) 0.4615(3) 0.0426(9) Uiso 1.000000 R
H71b H 0.5362(4) -0.0984(3) 0.3777(3) 0.0426(9) Uiso 1.000000 R
C7 C 1.2661(4) 0.7828(2) 0.8009(2) 0.0305(7) Uani 1.000000 .
H7a H 1.2264(4) 0.7251(2) 0.7515(2) 0.0366(8) Uiso 1.000000 R
H7b H 1.2923(4) 0.7630(2) 0.8551(2) 0.0366(8) Uiso 1.000000 R
C38 C 0.5940(4) 0.1842(3) 0.2226(3) 0.0366(8) Uani 1.000000 .
C90 C -0.3160(4) 0.5630(2) 0.5063(2) 0.0327(7) Uani 1.000000 .
H90 H -0.3396(4) 0.5199(2) 0.4459(2) 0.0393(9) Uiso 1.000000 R
C35 C 0.1971(4) 0.1856(3) 0.2155(3) 0.0346(8) Uani 1.000000 .
C65 C -0.6467(5) 0.8365(3) 0.1775(3) 0.0405(9) Uani 1.000000 .
H65a H -0.702(4) 0.7942(3) 0.2060(13) 0.0607(13) Uiso 1.000000 GR
H65b H -0.5506(5) 0.8753(18) 0.2186(11) 0.0607(13) Uiso 1.000000 GR
H65c H -0.710(3) 0.8769(18) 0.1597(4) 0.0607(13) Uiso 1.000000 GR
C89 C -0.4137(5) 0.6367(3) 0.5041(3) 0.0369(8) Uani 1.000000 .
C75 C 0.5593(4) 0.2120(3) 0.5622(3) 0.0349(8) Uani 1.000000 .
H75a H 0.5675(4) 0.2425(3) 0.5143(3) 0.0419(9) Uiso 1.000000 R
H75b H 0.5867(4) 0.2625(3) 0.6177(3) 0.0419(9) Uiso 1.000000 R
C13 C 1.7604(4) 1.0213(3) 0.9234(3) 0.0400(8) Uani 1.000000 .
H13a H 1.7299(8) 1.024(2) 0.9791(5) 0.0599(13) Uiso 1.000000 GR
H13b H 1.804(2) 0.9674(12) 0.9088(11) 0.0599(13) Uiso 1.000000 GR
H13c H 1.8377(16) 1.0791(12) 0.9289(15) 0.0599(13) Uiso 1.000000 GR
C99 C -0.4324(5) 0.6852(4) 0.5927(3) 0.0495(11) Uani 1.000000 .
H99a H -0.508(3) 0.6422(10) 0.6113(12) 0.0743(16) Uiso 1.000000 GR
H99b H -0.3335(11) 0.704(2) 0.6357(6) 0.0743(16) Uiso 1.000000 GR
H99c H -0.468(4) 0.7410(15) 0.5888(7) 0.0743(16) Uiso 1.000000 GR
C8 C 1.1336(4) 0.8311(2) 0.8082(2) 0.0313(7) Uani 1.000000 .
C24 C 0.3527(4) 0.5506(3) 0.8044(3) 0.0377(8) Uani 1.000000 .
H24a H 0.3736(4) 0.6091(3) 0.8519(3) 0.0453(10) Uiso 1.000000 R
H24b H 0.3489(4) 0.5686(3) 0.7487(3) 0.0453(10) Uiso 1.000000 R
C11 C 1.1770(4) 0.9169(3) 0.8904(3) 0.0337(7) Uani 1.000000 .
H11a H 1.2633(4) 0.9131(3) 0.9351(3) 0.0405(9) Uiso 1.000000 R
H11b H 1.0883(4) 0.9205(3) 0.9168(3) 0.0405(9) Uiso 1.000000 R
C48 C 0.7064(5) 0.2184(3) 0.3118(3) 0.0433(9) Uani 1.000000 .
H48a H 0.784(2) 0.2749(15) 0.3140(9) 0.0650(14) Uiso 1.000000 GR
H48b H 0.6511(8) 0.233(2) 0.3576(3) 0.0650(14) Uiso 1.000000 GR
H48c H 0.757(3) 0.1694(10) 0.3214(10) 0.0650(14) Uiso 1.000000 GR
C21 C 0.0502(4) 0.3863(3) 0.8940(3) 0.0409(9) Uani 1.000000 .
C63 C -0.1631(5) 0.8375(3) 0.0365(3) 0.0405(9) Uani 1.000000 .
H63a H -0.0588(15) 0.835(2) 0.0327(16) 0.0608(13) Uiso 1.000000 GR
H63b H -0.235(2) 0.8037(15) -0.0202(5) 0.0608(13) Uiso 1.000000 GR
H63c H -0.167(4) 0.9032(7) 0.0515(12) 0.0608(13) Uiso 1.000000 GR
C46 C 0.1001(5) 0.0858(3) 0.1719(4) 0.0543(12) Uani 1.000000 .
H46a H -0.0087(5) 0.0852(5) 0.160(2) 0.0814(18) Uiso 1.000000 GR
H46b H 0.128(3) 0.0616(10) 0.1167(13) 0.0814(18) Uiso 1.000000 GR
H46c H 0.119(3) 0.0461(7) 0.2111(11) 0.0814(18) Uiso 1.000000 GR
C10 C 1.0975(4) 0.9765(3) 0.7712(3) 0.0461(10) Uani 1.000000 .
H10a H 0.9990(4) 0.9831(3) 0.7852(3) 0.0553(12) Uiso 1.000000 R
H10b H 1.1231(4) 1.0156(3) 0.7315(3) 0.0553(12) Uiso 1.000000 R
C37 C 0.4474(5) 0.1099(3) 0.2195(3) 0.0407(9) Uani 1.000000 .
H37a H 0.4609(5) 0.0752(3) 0.2645(3) 0.0488(10) Uiso 1.000000 R
H37b H 0.3985(5) 0.0664(3) 0.1605(3) 0.0488(10) Uiso 1.000000 R
C93 C -0.0497(4) 0.4750(3) 0.5364(3) 0.0376(8) Uani 1.000000 .
C29 C 0.5056(5) 0.3440(3) 0.9700(3) 0.0440(9) Uani 1.000000 .
H29a H 0.6163(9) 0.352(2) 0.9773(16) 0.0660(14) Uiso 1.000000 GR
H29b H 0.486(4) 0.3783(17) 1.0242(6) 0.0660(14) Uiso 1.000000 GR
H29c H 0.454(3) 0.2772(7) 0.9569(11) 0.0660(14) Uiso 1.000000 GR
C9 C 1.0895(4) 0.8743(3) 0.7302(3) 0.0435(9) Uani 1.000000 .
H9a H 1.1622(4) 0.8698(3) 0.6918(3) 0.0522(11) Uiso 1.000000 R
H9b H 0.9846(4) 0.8405(3) 0.6946(3) 0.0522(11) Uiso 1.000000 R
C82 C 0.8346(4) -0.0111(3) 0.5575(3) 0.0415(9) Uani 1.000000 .
H82a H 0.7736(9) -0.019(2) 0.6007(9) 0.0622(13) Uiso 1.000000 GR
H82b H 0.878(3) -0.0651(14) 0.5434(5) 0.0622(13) Uiso 1.000000 GR
H82c H 0.918(2) 0.0463(10) 0.5818(12) 0.0622(13) Uiso 1.000000 GR
C44 C 0.1472(5) 0.2344(3) 0.2964(3) 0.0430(9) Uani 1.000000 .
H44a H 0.1815(5) 0.2112(3) 0.3475(3) 0.0516(11) Uiso 1.000000 R
H44b H 0.0343(5) 0.2237(3) 0.2841(3) 0.0516(11) Uiso 1.000000 R
C92 C -0.2040(5) 0.4381(3) 0.5578(3) 0.0447(10) Uani 1.000000 .
H92a H -0.2630(5) 0.3820(3) 0.5095(3) 0.0537(11) Uiso 1.000000 R
H92b H -0.1823(5) 0.4170(3) 0.6116(3) 0.0537(11) Uiso 1.000000 R
C20 C 0.1596(5) 0.3321(3) 0.9315(4) 0.0466(10) Uani 1.000000 .
H20a H 0.1149(5) 0.2635(3) 0.9157(4) 0.0559(12) Uiso 1.000000 R
H20b H 0.2055(5) 0.3575(3) 0.9953(4) 0.0559(12) Uiso 1.000000 R
C98 C -0.5668(5) 0.6032(4) 0.4382(3) 0.0509(11) Uani 1.000000 .
H98a H -0.5529(9) 0.574(3) 0.3804(6) 0.0763(16) Uiso 1.000000 GR
H98b H -0.6372(15) 0.557(2) 0.4565(14) 0.0763(16) Uiso 1.000000 GR
H98c H -0.610(2) 0.6567(5) 0.4348(19) 0.0763(16) Uiso 1.000000 GR
C91 C -0.3085(5) 0.5049(3) 0.5716(3) 0.0448(10) Uani 1.000000 .
H91a H -0.2704(5) 0.5476(3) 0.6317(3) 0.0537(11) Uiso 1.000000 R
H91b H -0.4134(5) 0.4675(3) 0.5669(3) 0.0537(11) Uiso 1.000000 R
C81 C 0.8247(5) 0.0050(3) 0.4070(3) 0.0472(10) Uani 1.000000 .
H81a H 0.873(4) -0.0471(15) 0.3964(19) 0.0707(15) Uiso 1.000000 GR
H81b H 0.7560(9) 0.004(3) 0.3522(8) 0.0707(15) Uiso 1.000000 GR
H81c H 0.904(3) 0.0645(13) 0.4280(11) 0.0707(15) Uiso 1.000000 GR
C30 C -0.0234(6) 0.4397(4) 0.9605(4) 0.0542(12) Uani 1.000000 .
H30a H -0.097(4) 0.3948(4) 0.978(2) 0.0812(17) Uiso 1.000000 GR
H30b H 0.0566(8) 0.479(2) 1.0123(13) 0.0812(17) Uiso 1.000000 GR
H30c H -0.077(4) 0.480(2) 0.9336(10) 0.0812(17) Uiso 1.000000 GR
C94 C 0.0497(5) 0.5678(3) 0.6071(4) 0.0619(14) Uani 1.000000 .
H94a H -0.0112(5) 0.5904(3) 0.6482(4) 0.0743(17) Uiso 1.000000 R
H94b H 0.1413(5) 0.5559(3) 0.6411(4) 0.0743(17) Uiso 1.000000 R
C95 C 0.0962(6) 0.6379(4) 0.5610(4) 0.0574(12) Uani 1.000000 .
H95a H 0.1910(6) 0.6320(4) 0.5416(4) 0.0689(14) Uiso 1.000000 R
H95b H 0.1133(6) 0.7022(4) 0.5986(4) 0.0689(14) Uiso 1.000000 R
C96 C -0.0668(5) 0.5009(4) 0.4500(3) 0.0532(12) Uani 1.000000 .
H96a H -0.1712(5) 0.4720(4) 0.4118(3) 0.0639(14) Uiso 1.000000 R
H96b H 0.0099(5) 0.4831(4) 0.4180(3) 0.0639(14) Uiso 1.000000 R
C47 C 0.6781(5) 0.1590(4) 0.1508(3) 0.0497(11) Uani 1.000000 .
H47a H 0.6050(9) 0.138(3) 0.0934(4) 0.0746(16) Uiso 1.000000 GR
H47b H 0.758(3) 0.2143(8) 0.1527(17) 0.0746(16) Uiso 1.000000 GR
H47c H 0.726(4) 0.109(2) 0.1602(15) 0.0746(16) Uiso 1.000000 GR
C12 C 1.2262(6) 1.0934(3) 0.9194(5) 0.0645(16) Uani 1.000000 .
H12a H 1.1246(17) 1.0886(14) 0.932(3) 0.097(2) Uiso 1.000000 GR
H12b H 1.303(4) 1.1032(19) 0.9739(12) 0.097(2) Uiso 1.000000 GR
H12c H 1.252(6) 1.1464(6) 0.8945(14) 0.097(2) Uiso 1.000000 GR
C31 C -0.0710(5) 0.3267(4) 0.8117(4) 0.0580(13) Uani 1.000000 .
H31a H -0.0211(7) 0.296(2) 0.7689(12) 0.0870(19) Uiso 1.000000 GR
H31b H -0.143(3) 0.2790(19) 0.8270(6) 0.0870(19) Uiso 1.000000 GR
H31c H -0.126(3) 0.3668(6) 0.7863(16) 0.0870(19) Uiso 1.000000 GR
C88 C -0.2803(5) 0.6937(3) 0.4745(3) 0.0469(10) Uani 1.000000 .
H88a H -0.2525(5) 0.7620(3) 0.5026(3) 0.0563(12) Uiso 1.000000 R
H88b H -0.2951(5) 0.6803(3) 0.4101(3) 0.0563(12) Uiso 1.000000 R
C97 C -0.0055(7) 0.6552(5) 0.4086(4) 0.0665(15) Uani 1.000000 .
H97a H -0.1018(14) 0.638(3) 0.3637(15) 0.100(2) Uiso 1.000000 GR
H97b H 0.033(5) 0.7236(6) 0.4292(7) 0.100(2) Uiso 1.000000 GR
H97c H 0.071(4) 0.629(3) 0.383(2) 0.100(2) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O17 C15 O16 122.0(3) . . ?
C8 C15 O16 124.1(3) . . ?
C8 C15 O17 113.9(3) . . ?
C3 C4 C5 86.6(2) . . ?
C14 C4 C5 113.4(3) . . ?
C14 C4 C3 113.1(3) . . ?
C13 C4 C5 116.9(3) . . ?
C13 C4 C3 114.9(3) . . ?
C13 C4 C14 110.3(3) . . ?
C79 C76 C83 106.0(3) . . ?
C77 C76 C83 112.7(3) . . ?
C77 C76 C79 103.5(3) . . ?
C75 C76 C83 107.2(3) . . ?
C75 C76 C79 113.4(3) . . ?
C75 C76 C77 113.8(3) . . ?
O85 C83 O84 122.5(3) . . ?
C76 C83 O84 122.3(3) . . ?
C76 C83 O85 115.1(3) . . ?
O67 C66 O68 122.0(3) . . ?
C59 C66 O68 113.9(3) . . ?
C59 C66 O67 124.1(3) . . ?
O34 C32 O33 122.8(3) . . ?
C25 C32 O33 123.7(3) . . ?
C25 C32 O34 113.5(3) . . ?
C18 C28 C25 105.7(3) . . ?
C6 C5 C4 124.9(3) . . ?
C2 C5 C4 88.8(2) . . ?
C2 C5 C6 116.8(3) . . ?
C69 C79 C76 105.3(3) . . ?
C57 C56 C55 125.6(3) . . ?
C53 C56 C55 88.8(2) . . ?
C53 C56 C57 117.2(3) . . ?
C43 C42 C41 113.6(3) . . ?
C45 C42 C41 113.2(3) . . ?
C45 C42 C43 103.1(3) . . ?
C49 C42 C41 107.3(3) . . ?
C49 C42 C43 108.2(3) . . ?
C49 C42 C45 111.5(3) . . ?
C39 C40 C41 112.3(3) . . ?
C61 C60 C59 106.9(3) . . ?
C54 C55 C56 86.1(2) . . ?
C64 C55 C56 115.2(3) . . ?
C64 C55 C54 117.3(3) . . ?
C65 C55 C56 114.2(3) . . ?
C65 C55 C54 112.5(3) . . ?
C65 C55 C64 109.9(3) . . ?
C59 C58 C57 117.6(3) . . ?
C28 C25 C32 107.2(3) . . ?
C26 C25 C32 112.1(3) . . ?
C26 C25 C28 103.3(3) . . ?
C24 C25 C32 107.1(3) . . ?
C24 C25 C28 113.0(3) . . ?
C24 C25 C26 114.0(3) . . ?
C19 C22 C23 118.0(3) . . ?
C21 C22 C23 126.1(3) . . ?
C21 C22 C19 88.2(3) . . ?
C59 C62 C52 105.8(3) . . ?
C40 C41 C42 118.1(3) . . ?
C58 C57 C56 110.9(3) . . ?
O101 C100 O102 121.7(3) . . ?
C93 C100 O102 114.7(3) . . ?
C93 C100 O101 123.6(3) . . ?
C70 C73 C74 116.7(3) . . ?
C72 C73 C74 125.0(3) . . ?
C72 C73 C70 88.3(3) . . ?
C61 C52 C62 99.9(3) . . ?
C53 C52 C62 110.6(3) . . ?
C53 C52 C61 109.0(3) . . ?
C63 C52 C62 112.6(3) . . ?
C63 C52 C61 112.3(3) . . ?
C63 C52 C53 111.7(3) . . ?
C70 C69 C79 111.0(3) . . ?
C78 C69 C79 99.4(3) . . ?
C78 C69 C70 109.3(3) . . ?
C80 C69 C79 112.2(3) . . ?
C80 C69 C70 112.0(3) . . ?
C80 C69 C78 112.3(3) . . ?
C75 C74 C73 111.9(3) . . ?
C36 C39 C40 116.2(3) . . ?
C38 C39 C40 124.9(3) . . ?
C38 C39 C36 88.6(3) . . ?
C69 C70 C73 120.1(3) . . ?
C71 C70 C73 87.6(3) . . ?
C71 C70 C69 126.3(3) . . ?
C60 C59 C66 112.0(3) . . ?
C58 C59 C66 107.0(3) . . ?
C58 C59 C60 113.1(3) . . ?
C62 C59 C66 107.6(3) . . ?
C62 C59 C60 102.6(3) . . ?
C62 C59 C58 114.4(3) . . ?
C19 C18 C28 110.3(3) . . ?
C27 C18 C28 99.7(3) . . ?
C27 C18 C19 109.1(3) . . ?
C29 C18 C28 112.0(3) . . ?
C29 C18 C19 112.2(3) . . ?
C29 C18 C27 112.9(3) . . ?
C77 C78 C69 104.1(3) . . ?
C44 C43 C42 106.0(3) . . ?
C7 C6 C5 112.9(3) . . ?
C3 C2 C5 87.6(2) . . ?
C1 C2 C5 119.7(3) . . ?
C1 C2 C3 126.6(3) . . ?
C95 C86 C87 110.2(4) . . ?
C96 C86 C87 110.2(3) . . ?
C96 C86 C95 101.9(3) . . ?
C97 C86 C87 111.1(3) . . ?
C97 C86 C95 116.9(4) . . ?
C97 C86 C96 106.0(4) . . ?
C78 C77 C76 105.9(3) . . ?
C35 C36 C39 120.4(3) . . ?
C37 C36 C39 87.1(3) . . ?
C37 C36 C35 125.6(3) . . ?
C27 C26 C25 106.4(3) . . ?
C52 C61 C60 104.3(3) . . ?
C2 C3 C4 88.3(3) . . ?
C24 C23 C22 111.9(3) . . ?
C71 C72 C73 86.6(3) . . ?
C82 C72 C73 114.1(3) . . ?
C82 C72 C71 113.6(3) . . ?
C81 C72 C73 115.9(3) . . ?
C81 C72 C71 114.7(3) . . ?
C81 C72 C82 110.3(3) . . ?
C90 C87 C86 118.9(3) . . ?
C88 C87 C86 126.1(3) . . ?
C88 C87 C90 87.9(3) . . ?
C35 C45 C42 105.5(3) . . ?
O51 C49 O50 122.4(3) . . ?
C42 C49 O50 124.1(3) . . ?
C42 C49 O51 113.4(3) . . ?
C18 C19 C22 119.8(3) . . ?
C20 C19 C22 86.9(3) . . ?
C20 C19 C18 126.6(4) . . ?
C53 C54 C55 87.8(3) . . ?
C11 C1 C2 111.0(3) . . ?
C10 C1 C2 109.0(3) . . ?
C10 C1 C11 100.0(3) . . ?
C12 C1 C2 112.2(3) . . ?
C12 C1 C11 110.7(4) . . ?
C12 C1 C10 113.4(4) . . ?
C52 C53 C56 120.2(3) . . ?
C54 C53 C56 86.8(3) . . ?
C54 C53 C52 125.8(3) . . ?
C26 C27 C18 104.5(3) . . ?
C72 C71 C70 87.9(3) . . ?
C8 C7 C6 118.1(3) . . ?
C48 C38 C39 113.7(3) . . ?
C37 C38 C39 86.8(3) . . ?
C37 C38 C48 113.3(3) . . ?
C47 C38 C39 115.2(3) . . ?
C47 C38 C48 110.0(3) . . ?
C47 C38 C37 116.2(4) . . ?
C89 C90 C87 88.4(3) . . ?
C91 C90 C87 116.7(3) . . ?
C91 C90 C89 124.8(3) . . ?
C45 C35 C36 110.4(3) . . ?
C46 C35 C36 112.9(3) . . ?
C46 C35 C45 112.2(4) . . ?
C44 C35 C36 107.8(3) . . ?
C44 C35 C45 99.5(3) . . ?
C44 C35 C46 113.3(3) . . ?
C99 C89 C90 114.4(3) . . ?
C98 C89 C90 116.1(3) . . ?
C98 C89 C99 110.1(3) . . ?
C88 C89 C90 85.7(3) . . ?
C88 C89 C99 113.5(4) . . ?
C88 C89 C98 115.3(4) . . ?
C74 C75 C76 117.5(3) . . ?
C7 C8 C15 108.7(3) . . ?
C11 C8 C15 109.2(3) . . ?
C11 C8 C7 112.4(3) . . ?
C9 C8 C15 109.7(3) . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 C11 103.2(3) . . ?
C23 C24 C25 117.9(3) . . ?
C8 C11 C1 104.2(3) . . ?
C20 C21 C22 86.5(3) . . ?
C30 C21 C22 115.4(4) . . ?
C30 C21 C20 115.3(4) . . ?
C31 C21 C22 113.6(4) . . ?
C31 C21 C20 113.3(4) . . ?
C31 C21 C30 110.8(4) . . ?
C9 C10 C1 103.4(3) . . ?
C38 C37 C36 88.1(3) . . ?
C92 C93 C100 109.1(3) . . ?
C94 C93 C100 107.0(3) . . ?
C94 C93 C92 111.7(4) . . ?
C96 C93 C100 110.9(3) . . ?
C96 C93 C92 113.4(3) . . ?
C96 C93 C94 104.6(4) . . ?
C10 C9 C8 106.5(3) . . ?
C35 C44 C43 104.0(3) . . ?
C91 C92 C93 118.3(3) . . ?
C21 C20 C19 88.2(3) . . ?
C92 C91 C90 113.4(3) . . ?
C95 C94 C93 107.9(5) . . ?
C94 C95 C86 103.1(4) . . ?
C93 C96 C86 100.0(4) . . ?
C89 C88 C87 88.2(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
O16 C15 1.214(4) . ?
O17 C15 1.315(4) . ?
O33 C32 1.208(5) . ?
O50 C49 1.205(5) . ?
O68 C66 1.325(5) . ?
O34 C32 1.319(5) . ?
O84 C83 1.221(4) . ?
O67 C66 1.207(5) . ?
O102 C100 1.315(5) . ?
O85 C83 1.308(5) . ?
O51 C49 1.333(5) . ?
O101 C100 1.226(5) . ?
C15 C8 1.513(5) . ?
C4 C5 1.563(5) . ?
C4 C3 1.562(5) . ?
C4 C14 1.512(5) . ?
C4 C13 1.515(5) . ?
C76 C83 1.519(4) . ?
C76 C79 1.557(5) . ?
C76 C77 1.556(5) . ?
C76 C75 1.559(5) . ?
C66 C59 1.521(5) . ?
C32 C25 1.530(5) . ?
C28 C25 1.562(5) . ?
C28 C18 1.531(5) . ?
C5 C6 1.509(5) . ?
C5 C2 1.540(4) . ?
C79 C69 1.533(4) . ?
C56 C55 1.554(4) . ?
C56 C57 1.516(5) . ?
C56 C53 1.543(5) . ?
C42 C41 1.548(5) . ?
C42 C43 1.576(5) . ?
C42 C45 1.560(5) . ?
C42 C49 1.524(5) . ?
C40 C41 1.533(5) . ?
C40 C39 1.509(5) . ?
C60 C59 1.567(5) . ?
C60 C61 1.530(5) . ?
C55 C54 1.565(5) . ?
C55 C64 1.521(5) . ?
C55 C65 1.521(5) . ?
C58 C57 1.535(5) . ?
C58 C59 1.548(5) . ?
C25 C26 1.552(5) . ?
C25 C24 1.537(5) . ?
C22 C23 1.505(6) . ?
C22 C19 1.542(5) . ?
C22 C21 1.555(5) . ?
C62 C52 1.536(5) . ?
C62 C59 1.564(5) . ?
C100 C93 1.511(5) . ?
C73 C74 1.512(5) . ?
C73 C70 1.540(5) . ?
C73 C72 1.560(4) . ?
C52 C61 1.539(5) . ?
C52 C53 1.552(4) . ?
C52 C63 1.523(5) . ?
C69 C70 1.548(4) . ?
C69 C78 1.537(5) . ?
C69 C80 1.521(5) . ?
C74 C75 1.540(5) . ?
C39 C36 1.538(5) . ?
C39 C38 1.558(5) . ?
C70 C71 1.551(5) . ?
C18 C19 1.560(5) . ?
C18 C27 1.536(5) . ?
C18 C29 1.525(6) . ?
C78 C77 1.533(5) . ?
C43 C44 1.525(6) . ?
C6 C7 1.537(5) . ?
C2 C3 1.555(5) . ?
C2 C1 1.543(5) . ?
C86 C87 1.550(5) . ?
C86 C95 1.454(7) . ?
C86 C96 1.650(7) . ?
C86 C97 1.541(6) . ?
C36 C35 1.552(5) . ?
C36 C37 1.563(5) . ?
C26 C27 1.530(6) . ?
C23 C24 1.537(5) . ?
C72 C71 1.560(5) . ?
C72 C82 1.509(5) . ?
C72 C81 1.509(5) . ?
C87 C90 1.522(5) . ?
C87 C88 1.543(5) . ?
C45 C35 1.536(5) . ?
C19 C20 1.549(5) . ?
C54 C53 1.557(5) . ?
C1 C11 1.564(5) . ?
C1 C10 1.517(6) . ?
C1 C12 1.521(6) . ?
C7 C8 1.553(5) . ?
C38 C48 1.518(6) . ?
C38 C37 1.549(6) . ?
C38 C47 1.525(5) . ?
C90 C89 1.572(5) . ?
C90 C91 1.516(5) . ?
C35 C46 1.520(6) . ?
C35 C44 1.543(6) . ?
C89 C99 1.510(5) . ?
C89 C98 1.510(6) . ?
C89 C88 1.556(6) . ?
C8 C11 1.557(5) . ?
C8 C9 1.569(5) . ?
C21 C20 1.546(5) . ?
C21 C30 1.535(6) . ?
C21 C31 1.524(7) . ?
C10 C9 1.522(7) . ?
C93 C92 1.538(6) . ?
C93 C94 1.574(6) . ?
C93 C96 1.518(6) . ?
C92 C91 1.541(5) . ?
C94 C95 1.463(8) . ?
