#------------------------------------------------------------------------------
#$Date: 2022-03-25 10:34:32 +0200 (Fri, 25 Mar 2022) $
#$Revision: 273980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/48/8104866.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_8104866
loop_
_publ_author_name
'Wang, Xiao-Hui'
'Wang, Hui-yun'
'Wang, Jia-Zhen'
'Zhang, Mei'
'Chen, Xiao-Qian'
'Zhao, Feng-Lan'
'Meng, Qing-Guo'
_publ_section_title
;
 The crystal structure of 3-oxo-urs-12-en-28-oic acid,
 C30H46O3·1/6H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.1515/ncrs-2020-0423
_journal_volume                  236
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C30 H46 O3,0.167(H2O)'
_chemical_formula_sum            'C30 H46.234 O3.167'
_chemical_formula_weight         457.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 104.4652(12)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   29.4307(4)
_cell_length_b                   15.42797(17)
_cell_length_c                   18.4667(2)
_cell_measurement_reflns_used    16160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.7530
_cell_measurement_theta_min      4.2940
_cell_volume                     8119.11(17)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4674
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     32.00 110.00   1.00    4.50    --   42.08  38.00-120.00   78
  2  ω     17.00 108.00   1.00    4.50    --   42.08  57.00 150.00   91
  3  ω     25.00  51.00   1.00    4.50    --   42.08-125.00 -90.00   26
  4  ω    138.00 169.00   1.00   14.00    --   92.50  30.00  60.00   31
  5  ω    120.00 168.00   1.00   14.00    --   92.50  30.00   0.00   48
  6  ω     22.00  57.00   1.00   14.00    --   92.50 -61.00 -90.00   35
  7  ω    109.00 140.00   1.00   14.00    --   92.50  61.00 -90.00   31
  8  ω     95.00 121.00   1.00   14.00    --   92.50 -91.00 -18.72   26
  9  ω     68.00 160.00   1.00   14.00    --   92.50  61.00-150.00   92
 10  ω     71.00  97.00   1.00   14.00    --   92.50 128.00 -37.00   26
 11  ω    135.00 161.00   1.00   14.00    --   92.50 128.00 -37.00   26
 12  ω     19.00  82.00   1.00   14.00    --   92.50-125.00-150.00   63
 13  ω     67.00  93.00   1.00   14.00    --   92.50  61.00-180.00   26
 14  ω     71.00 122.00   1.00   14.00    --   92.50 -61.00 -90.00   51
 15  ω     62.00  87.00   1.00   14.00    --   92.50-125.00-120.00   25
 16  ω     16.00  89.00   1.00   14.00    --   92.50 -30.00 -90.00   73
 17  ω     41.00  68.00   1.00   14.00    --   92.50 -91.00-127.91   27
 18  ω     94.00 119.00   1.00   14.00    --   92.50 -91.00-127.91   25
 19  ω     21.00  46.00   1.00   14.00    --   92.50 -91.00 -82.47   25
 20  ω     59.00  85.00   1.00   14.00    --   92.50 -91.00 -82.47   26
 21  ω     94.00 130.00   1.00   14.00    --   92.50 -91.00 -82.47   36
 22  ω     27.00  53.00   1.00   14.00    --   92.50 -91.00 -18.72   26
 23  ω     76.00 111.00   1.00   14.00    --   92.50 125.00  90.00   35
 24  ω     35.00  88.00   1.00   14.00    --   92.50 -45.00  60.00   53
 25  ω     23.00  49.00   1.00   14.00    --   92.50 -45.00 150.00   26
 26  ω     67.00  92.00   1.00   14.00    --   92.50 -45.00 150.00   25
 27  ω     63.00  98.00   1.00   14.00    --   92.50  61.00 -90.00   35
 28  ω    111.00 137.00   1.00   14.00    --   92.50  61.00-180.00   26
 29  ω     63.00  88.00   1.00   14.00    --   92.50  61.00  90.00   25
 30  ω     88.00 114.00   1.00   14.00    --   92.50  30.00  60.00   26
 31  ω     92.00 117.00   1.00   14.00    --   92.50  45.00 120.00   25
 32  ω     98.00 125.00   1.00   14.00    --   92.50 -83.00-107.37   27
 33  ω     48.00  74.00   1.00   14.00    --   92.50 -45.00   0.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146636000
_diffrn_orient_matrix_UB_12      -0.0800222000
_diffrn_orient_matrix_UB_13      -0.0504120000
_diffrn_orient_matrix_UB_21      0.0519745000
_diffrn_orient_matrix_UB_22      -0.0196042000
_diffrn_orient_matrix_UB_23      0.0045835000
_diffrn_orient_matrix_UB_31      0.0026791000
_diffrn_orient_matrix_UB_32      -0.0564470000
_diffrn_orient_matrix_UB_33      0.0696823000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34354
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        66.816
_diffrn_reflns_theta_max         66.816
_diffrn_reflns_theta_min         3.450
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45707
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       block
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Flack x determined using 4144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(8)
_refine_ls_extinction_coef       0.00035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         12647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0432
_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)+(0.0698P)²+1.2820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.751
_reflns_number_gt                11372
_reflns_number_total             12647
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0423_suppl.cif
_cod_data_source_block           ua2-2
_cod_database_code               8104866
_chemical_oxdiff_formula         'C1 H1 O1'
_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 98.77
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9), C18(H18), C19(H19), C20(H20), C5B(H5B), C9B(H9B), C18B(H18B),
 C19B(H19B), C20B(H20B), C5C(H5C), C9C(H9C), C18C(H18C), C19C(H19C), C20C(H20C)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C6(H6A,H6B), C7(H7A,H7B), C11(H11E,H11F), C15(H15E,
 H15F), C16(H16E,H16F), C21(H21E,H21F), C22(H22E,H22F), C1B(H1BA,H1BB),
 C2B(H2BA,H2BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C11B(H11C,H11D), C15B(H15C,
 H15D), C16B(H16C,H16D), C21B(H21C,H21D), C22B(H22C,H22D), C1C(H1CA,H1CB),
 C2C(H2CA,H2CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C11C(H11A,H11B), C15C(H15A,
 H15B), C16C(H16A,H16B), C21C(H21A,H21B), C22C(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C12B(H12B), C12C(H12C)
2.d Idealised Me refined as rotating group:
 C23(H23G,H23H,H23I), C24(H24G,H24H,H24I), C25(H25G,H25H,H25I), C26(H26G,H26H,
 H26I), C27(H27G,H27H,H27I), C29(H29G,H29H,H29I), C30(H30G,H30H,H30I),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F), C26B(H26D,
 H26E,H26F), C27B(H27D,H27E,H27F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F),
 C23C(H23A,H23B,H23C), C24C(H24A,H24B,H24C), C25C(H25A,H25B,H25C), C26C(H26A,
 H26B,H26C), C27C(H27A,H27B,H27C), C29C(H29A,H29B,H29C), C30C(H30A,H30B,H30C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O3B(H3B), O2C(H2C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5867(2) 0.0091(5) 0.6690(3) 0.206(3) Uani 1 1 d . . . . .
O2 O 0.81273(9) 0.5601(2) 0.58312(15) 0.0939(8) Uani 1 1 d . . . . .
O3 O 0.82126(8) 0.5673(2) 0.70414(13) 0.0832(7) Uani 1 1 d . . . . .
H3 H 0.845625 0.541511 0.704072 0.125 Uiso 1 1 calc GR . . . .
C1 C 0.64593(16) 0.2046(3) 0.7422(2) 0.0847(10) Uani 1 1 d . . . . .
H1A H 0.617945 0.240355 0.729465 0.102 Uiso 1 1 calc R . . . .
H1B H 0.663778 0.220992 0.791858 0.102 Uiso 1 1 calc R . . . .
C2 C 0.6315(2) 0.1089(3) 0.7428(3) 0.1146(17) Uani 1 1 d . . . . .
H2A H 0.658852 0.075973 0.768576 0.137 Uiso 1 1 calc R . . . .
H2B H 0.608486 0.104143 0.772169 0.137 Uiso 1 1 calc R . . . .
C3 C 0.61238(15) 0.0684(3) 0.6719(3) 0.0934(11) Uani 1 1 d . . . . .
C4 C 0.62633(18) 0.0975(3) 0.6011(2) 0.0941(12) Uani 1 1 d . . . . .
C5 C 0.64576(12) 0.1921(2) 0.60814(18) 0.0678(8) Uani 1 1 d . . . . .
H5 H 0.617630 0.228598 0.599046 0.081 Uiso 1 1 calc R . . . .
C6 C 0.66939(15) 0.2177(2) 0.5464(2) 0.0802(9) Uani 1 1 d . . . . .
H6A H 0.700742 0.193304 0.557064 0.096 Uiso 1 1 calc R . . . .
H6B H 0.651618 0.194471 0.498942 0.096 Uiso 1 1 calc R . . . .
C7 C 0.67217(12) 0.3153(2) 0.54113(17) 0.0668(7) Uani 1 1 d . . . . .
H7A H 0.640574 0.338578 0.526466 0.080 Uiso 1 1 calc R . . . .
H7B H 0.687709 0.329975 0.502202 0.080 Uiso 1 1 calc R . . . .
C8 C 0.69863(9) 0.3591(2) 0.61457(15) 0.0566(6) Uani 1 1 d . . . . .
C9 C 0.68082(10) 0.3223(2) 0.68112(15) 0.0555(6) Uani 1 1 d . . . . .
H9 H 0.648855 0.344946 0.673465 0.067 Uiso 1 1 calc R . . . .
C10 C 0.67558(11) 0.2219(2) 0.68597(18) 0.0661(7) Uani 1 1 d . . . . .
C11 C 0.70835(14) 0.3634(3) 0.75465(18) 0.0828(11) Uani 1 1 d . . . . .
H11E H 0.689882 0.358446 0.791221 0.099 Uiso 1 1 calc R . . . .
H11F H 0.737060 0.330730 0.773263 0.099 Uiso 1 1 calc R . . . .
C12 C 0.72067(12) 0.4562(2) 0.74834(16) 0.0702(8) Uani 1 1 d . . . . .
H12 H 0.735000 0.484809 0.792481 0.084 Uiso 1 1 calc R . . . .
C13 C 0.71313(9) 0.5019(2) 0.68574(14) 0.0537(6) Uani 1 1 d . . . . .
C14 C 0.68919(9) 0.46032(18) 0.61035(14) 0.0508(6) Uani 1 1 d . . . . .
C15 C 0.70782(11) 0.5008(2) 0.54577(15) 0.0614(7) Uani 1 1 d . . . . .
H15E H 0.736816 0.471730 0.544320 0.074 Uiso 1 1 calc R . . . .
H15F H 0.685220 0.488969 0.498742 0.074 Uiso 1 1 calc R . . . .
C16 C 0.71689(10) 0.5977(2) 0.55143(15) 0.0601(7) Uani 1 1 d . . . . .
H16E H 0.687273 0.628033 0.544898 0.072 Uiso 1 1 calc R . . . .
H16F H 0.730921 0.615634 0.511564 0.072 Uiso 1 1 calc R . . . .
C17 C 0.74956(9) 0.6230(2) 0.62708(15) 0.0561(6) Uani 1 1 d . . . . .
C18 C 0.72583(9) 0.5979(2) 0.68990(15) 0.0549(6) Uani 1 1 d . . . . .
H18 H 0.749599 0.605955 0.737117 0.066 Uiso 1 1 calc R . . . .
C19 C 0.68422(11) 0.6589(2) 0.69336(18) 0.0664(7) Uani 1 1 d . . . . .
H19 H 0.659969 0.652305 0.646483 0.080 Uiso 1 1 calc R . . . .
C20 C 0.70001(13) 0.7542(3) 0.6998(2) 0.0784(9) Uani 1 1 d . . . . .
H20 H 0.724955 0.760179 0.745886 0.094 Uiso 1 1 calc R . . . .
C21 C 0.72040(14) 0.7786(3) 0.6351(2) 0.0824(9) Uani 1 1 d . . . . .
H21E H 0.730882 0.838343 0.640779 0.099 Uiso 1 1 calc R . . . .
H21F H 0.696154 0.774052 0.588762 0.099 Uiso 1 1 calc R . . . .
C22 C 0.76128(12) 0.7208(2) 0.6307(2) 0.0702(8) Uani 1 1 d . . . . .
H22E H 0.787027 0.731529 0.674103 0.084 Uiso 1 1 calc R . . . .
H22F H 0.771793 0.736495 0.586657 0.084 Uiso 1 1 calc R . . . .
C23 C 0.5831(3) 0.0931(4) 0.5358(4) 0.179(4) Uani 1 1 d . . . . .
H23G H 0.562858 0.141183 0.538260 0.268 Uiso 1 1 calc GR . . . .
H23H H 0.566652 0.039829 0.538243 0.268 Uiso 1 1 calc GR . . . .
H23I H 0.592488 0.095336 0.489651 0.268 Uiso 1 1 calc GR . . . .
C24 C 0.6624(3) 0.0291(3) 0.5896(4) 0.142(2) Uani 1 1 d . . . . .
H24G H 0.671938 0.042124 0.544782 0.214 Uiso 1 1 calc GR . . . .
H24H H 0.648328 -0.027414 0.585423 0.214 Uiso 1 1 calc GR . . . .
H24I H 0.689323 0.030138 0.631619 0.214 Uiso 1 1 calc GR . . . .
C25 C 0.72265(17) 0.1732(3) 0.7114(3) 0.1086(15) Uani 1 1 d . . . . .
H25G H 0.737438 0.170223 0.670655 0.163 Uiso 1 1 calc GR . . . .
H25H H 0.717037 0.115634 0.726841 0.163 Uiso 1 1 calc GR . . . .
H25I H 0.742767 0.203515 0.752559 0.163 Uiso 1 1 calc GR . . . .
C26 C 0.75182(11) 0.3422(3) 0.6267(2) 0.0842(10) Uani 1 1 d . . . . .
H26G H 0.761864 0.362608 0.584149 0.126 Uiso 1 1 calc GR . . . .
H26H H 0.757866 0.281143 0.632920 0.126 Uiso 1 1 calc GR . . . .
H26I H 0.768729 0.372342 0.670717 0.126 Uiso 1 1 calc GR . . . .
C27 C 0.63612(9) 0.4818(2) 0.59340(17) 0.0617(7) Uani 1 1 d . . . . .
H27G H 0.624045 0.464180 0.634833 0.093 Uiso 1 1 calc GR . . . .
H27H H 0.619764 0.451455 0.549165 0.093 Uiso 1 1 calc GR . . . .
H27I H 0.631684 0.543072 0.585686 0.093 Uiso 1 1 calc GR . . . .
C28 C 0.79677(10) 0.5790(2) 0.63502(17) 0.0612(7) Uani 1 1 d . . . . .
C29 C 0.6608(2) 0.8166(4) 0.7045(4) 0.1164(16) Uani 1 1 d . . . . .
H29G H 0.634197 0.806733 0.663189 0.175 Uiso 1 1 calc GR . . . .
H29H H 0.671565 0.875160 0.702828 0.175 Uiso 1 1 calc GR . . . .
H29I H 0.652009 0.807346 0.750596 0.175 Uiso 1 1 calc GR . . . .
C30 C 0.66287(15) 0.6325(3) 0.7575(2) 0.0904(11) Uani 1 1 d . . . . .
H30G H 0.650918 0.574491 0.749372 0.136 Uiso 1 1 calc GR . . . .
H30H H 0.637762 0.671421 0.759515 0.136 Uiso 1 1 calc GR . . . .
H30I H 0.686531 0.635082 0.803846 0.136 Uiso 1 1 calc GR . . . .
O1B O 0.59041(9) 0.9870(2) 0.28189(19) 0.1010(9) Uani 1 1 d . . . . .
O2B O 0.54190(7) 0.33317(19) 0.45594(10) 0.0734(6) Uani 1 1 d . . . . .
O3B O 0.46502(7) 0.33191(19) 0.40640(11) 0.0744(6) Uani 1 1 d . . . . .
H3B H 0.464788 0.331844 0.450717 0.112 Uiso 1 1 calc GR . . . .
C1B C 0.62096(10) 0.7771(2) 0.3542(2) 0.0767(10) Uani 1 1 d . . . . .
H1BA H 0.647531 0.749705 0.388332 0.092 Uiso 1 1 calc R . . . .
H1BB H 0.622085 0.762033 0.303707 0.092 Uiso 1 1 calc R . . . .
C2B C 0.62565(11) 0.8759(3) 0.3637(3) 0.0932(12) Uani 1 1 d . . . . .
H2BA H 0.629581 0.890400 0.416018 0.112 Uiso 1 1 calc R . . . .
H2BB H 0.653561 0.894924 0.349259 0.112 Uiso 1 1 calc R . . . .
C3B C 0.58429(11) 0.9234(2) 0.3182(2) 0.0773(9) Uani 1 1 d . . . . .
C4B C 0.53508(10) 0.8917(2) 0.3183(2) 0.0680(8) Uani 1 1 d . . . . .
C5B C 0.53382(8) 0.79018(17) 0.31693(16) 0.0508(6) Uani 1 1 d . . . . .
H5B H 0.535805 0.775022 0.266279 0.061 Uiso 1 1 calc R . . . .
C6B C 0.48726(9) 0.7517(2) 0.32311(19) 0.0615(7) Uani 1 1 d . . . . .
H6BA H 0.461565 0.785991 0.293759 0.074 Uiso 1 1 calc R . . . .
H6BB H 0.485475 0.753141 0.374840 0.074 Uiso 1 1 calc R . . . .
C7B C 0.48276(8) 0.65834(19) 0.29499(17) 0.0556(6) Uani 1 1 d . . . . .
H7BA H 0.481680 0.658359 0.242059 0.067 Uiso 1 1 calc R . . . .
H7BB H 0.453267 0.634803 0.300602 0.067 Uiso 1 1 calc R . . . .
C8B C 0.52298(8) 0.59835(17) 0.33584(13) 0.0468(5) Uani 1 1 d . . . . .
C9B C 0.57078(8) 0.64406(18) 0.34279(14) 0.0476(5) Uani 1 1 d . . . . .
H9B H 0.574751 0.645445 0.291673 0.057 Uiso 1 1 calc R . . . .
C10B C 0.57543(9) 0.74087(19) 0.36895(15) 0.0552(6) Uani 1 1 d . . . . .
C11B C 0.61063(10) 0.5858(2) 0.3860(2) 0.0698(8) Uani 1 1 d . . . . .
H11C H 0.639428 0.602085 0.372967 0.084 Uiso 1 1 calc R . . . .
H11D H 0.615063 0.596225 0.439121 0.084 Uiso 1 1 calc R . . . .
C12B C 0.60226(9) 0.4917(2) 0.37120(16) 0.0593(7) Uani 1 1 d . . . . .
H12B H 0.626584 0.454661 0.393829 0.071 Uiso 1 1 calc R . . . .
C13B C 0.56415(9) 0.45500(18) 0.32950(13) 0.0489(6) Uani 1 1 d . . . . .
C14B C 0.52257(8) 0.51176(16) 0.28929(12) 0.0451(5) Uani 1 1 d . . . . .
C15B C 0.47503(9) 0.46460(18) 0.28050(15) 0.0537(6) Uani 1 1 d . . . . .
H15C H 0.464744 0.472816 0.325997 0.064 Uiso 1 1 calc R . . . .
H15D H 0.451987 0.491810 0.240058 0.064 Uiso 1 1 calc R . . . .
C16B C 0.47576(11) 0.3679(2) 0.26465(15) 0.0591(7) Uani 1 1 d . . . . .
H16C H 0.480601 0.359238 0.215088 0.071 Uiso 1 1 calc R . . . .
H16D H 0.445574 0.343028 0.265228 0.071 Uiso 1 1 calc R . . . .
C17B C 0.51444(11) 0.32051(19) 0.32204(14) 0.0556(6) Uani 1 1 d . . . . .
C18B C 0.56276(10) 0.35620(18) 0.31921(14) 0.0544(6) Uani 1 1 d . . . . .
H18B H 0.585265 0.332419 0.363030 0.065 Uiso 1 1 calc R . . . .
C19B C 0.57919(13) 0.3246(2) 0.24972(17) 0.0692(8) Uani 1 1 d . . . . .
H19B H 0.558515 0.350779 0.205165 0.083 Uiso 1 1 calc R . . . .
C20B C 0.57500(19) 0.2251(2) 0.2412(2) 0.0909(13) Uani 1 1 d . . . . .
H20B H 0.596529 0.199173 0.285020 0.109 Uiso 1 1 calc R . . . .
C21B C 0.5265(2) 0.1947(2) 0.2400(2) 0.0948(13) Uani 1 1 d . . . . .
H21C H 0.525310 0.132054 0.235467 0.114 Uiso 1 1 calc R . . . .
H21D H 0.504577 0.218718 0.196451 0.114 Uiso 1 1 calc R . . . .
C22B C 0.51171(16) 0.2212(2) 0.30996(18) 0.0760(9) Uani 1 1 d . . . . .
H22C H 0.531876 0.192839 0.353045 0.091 Uiso 1 1 calc R . . . .
H22D H 0.479796 0.201921 0.305877 0.091 Uiso 1 1 calc R . . . .
C23B C 0.50085(12) 0.9262(2) 0.2475(2) 0.0823(10) Uani 1 1 d . . . . .
H23D H 0.506217 0.896874 0.204512 0.123 Uiso 1 1 calc GR . . . .
H23E H 0.505710 0.987295 0.243032 0.123 Uiso 1 1 calc GR . . . .
H23F H 0.469205 0.915993 0.250516 0.123 Uiso 1 1 calc GR . . . .
C24B C 0.52183(15) 0.9326(3) 0.3865(3) 0.0970(13) Uani 1 1 d . . . . .
H24D H 0.491303 0.912688 0.388685 0.145 Uiso 1 1 calc GR . . . .
H24E H 0.521457 0.994612 0.381799 0.145 Uiso 1 1 calc GR . . . .
H24F H 0.544481 0.916040 0.431404 0.145 Uiso 1 1 calc GR . . . .
C25B C 0.57787(15) 0.7520(3) 0.45288(19) 0.0862(10) Uani 1 1 d . . . . .
H25D H 0.595310 0.803457 0.471237 0.129 Uiso 1 1 calc GR . . . .
H25E H 0.593148 0.702575 0.479977 0.129 Uiso 1 1 calc GR . . . .
H25F H 0.546674 0.756898 0.459642 0.129 Uiso 1 1 calc GR . . . .
C26B C 0.51576(12) 0.5764(2) 0.41406(16) 0.0665(8) Uani 1 1 d . . . . .
H26D H 0.488777 0.539683 0.408583 0.100 Uiso 1 1 calc GR . . . .
H26E H 0.511025 0.628951 0.439025 0.100 Uiso 1 1 calc GR . . . .
H26F H 0.543010 0.546940 0.443041 0.100 Uiso 1 1 calc GR . . . .
C27B C 0.52876(10) 0.52852(19) 0.20915(13) 0.0548(6) Uani 1 1 d . . . . .
H27D H 0.560363 0.546872 0.212276 0.082 Uiso 1 1 calc GR . . . .
H27E H 0.507323 0.572923 0.185388 0.082 Uiso 1 1 calc GR . . . .
H27F H 0.522416 0.476104 0.180376 0.082 Uiso 1 1 calc GR . . . .
C28B C 0.50774(10) 0.33101(19) 0.40069(14) 0.0549(6) Uani 1 1 d . . . . .
C29B C 0.5894(3) 0.1922(3) 0.1712(3) 0.131(2) Uani 1 1 d . . . . .
H29D H 0.569430 0.218049 0.127367 0.197 Uiso 1 1 calc GR . . . .
H29E H 0.586204 0.130332 0.168194 0.197 Uiso 1 1 calc GR . . . .
H29F H 0.621390 0.207911 0.174615 0.197 Uiso 1 1 calc GR . . . .
C30B C 0.62901(15) 0.3562(3) 0.2549(2) 0.0923(12) Uani 1 1 d . . . . .
H30D H 0.629253 0.418355 0.252853 0.139 Uiso 1 1 calc GR . . . .
H30E H 0.639808 0.333010 0.213956 0.139 Uiso 1 1 calc GR . . . .
H30F H 0.649341 0.337082 0.301290 0.139 Uiso 1 1 calc GR . . . .
O1C O 0.6814(2) 1.0565(4) 0.0633(3) 0.190(3) Uani 1 1 d . . . . .
O2C O 0.53260(7) 0.39302(18) -0.06581(10) 0.0709(6) Uani 1 1 d . . . . .
H2C H 0.507221 0.385396 -0.055970 0.106 Uiso 1 1 calc GR . . . .
O3C O 0.55522(7) 0.40157(18) 0.05711(11) 0.0691(6) Uani 1 1 d . . . . .
C1C C 0.65497(12) 0.8612(2) 0.13312(17) 0.0681(8) Uani 1 1 d . . . . .
H1CA H 0.651996 0.837028 0.180221 0.082 Uiso 1 1 calc R . . . .
H1CB H 0.685728 0.845543 0.127055 0.082 Uiso 1 1 calc R . . . .
C2C C 0.65174(16) 0.9599(3) 0.1368(2) 0.0863(10) Uani 1 1 d . . . . .
H2CA H 0.622572 0.975939 0.148669 0.104 Uiso 1 1 calc R . . . .
H2CB H 0.677438 0.981642 0.176271 0.104 Uiso 1 1 calc R . . . .
C3C C 0.6537(2) 1.0003(3) 0.0645(3) 0.1052(14) Uani 1 1 d . . . . .
C4C C 0.62014(19) 0.9665(3) -0.0066(2) 0.0942(12) Uani 1 1 d . . . . .
C5C C 0.62088(12) 0.8650(2) -0.00414(16) 0.0638(7) Uani 1 1 d . . . . .
H5C H 0.652207 0.849611 -0.009347 0.077 Uiso 1 1 calc R . . . .
C6C C 0.58735(13) 0.8216(2) -0.07124(17) 0.0741(9) Uani 1 1 d . . . . .
H6CA H 0.555715 0.822060 -0.064434 0.089 Uiso 1 1 calc R . . . .
H6CB H 0.587265 0.853588 -0.116509 0.089 Uiso 1 1 calc R . . . .
C7C C 0.60290(12) 0.7286(2) -0.07864(15) 0.0631(7) Uani 1 1 d . . . . .
H7CA H 0.633553 0.729433 -0.089271 0.076 Uiso 1 1 calc R . . . .
H7CB H 0.581147 0.701801 -0.120931 0.076 Uiso 1 1 calc R . . . .
C8C C 0.60562(8) 0.67255(18) -0.00883(13) 0.0481(5) Uani 1 1 d . . . . .
C9C C 0.63137(8) 0.72287(18) 0.06254(13) 0.0481(5) Uani 1 1 d . . . . .
H9C H 0.664287 0.724597 0.060335 0.058 Uiso 1 1 calc R . . . .
C10C C 0.61752(9) 0.8205(2) 0.06941(15) 0.0554(6) Uani 1 1 d . . . . .
C11C C 0.63144(12) 0.6691(2) 0.13221(15) 0.0636(7) Uani 1 1 d . . . . .
H11A H 0.656685 0.689191 0.173228 0.076 Uiso 1 1 calc R . . . .
H11B H 0.602127 0.678748 0.145998 0.076 Uiso 1 1 calc R . . . .
C12C C 0.63733(9) 0.5737(2) 0.12191(14) 0.0548(6) Uani 1 1 d . . . . .
H12C H 0.640257 0.538955 0.163990 0.066 Uiso 1 1 calc R . . . .
C13C C 0.63878(8) 0.53371(18) 0.05877(13) 0.0466(5) Uani 1 1 d . . . . .
C14C C 0.63410(8) 0.58604(18) -0.01343(13) 0.0466(5) Uani 1 1 d . . . . .
C15C C 0.60845(10) 0.53319(19) -0.08299(14) 0.0528(6) Uani 1 1 d . . . . .
H15A H 0.574908 0.538001 -0.088342 0.063 Uiso 1 1 calc R . . . .
H15B H 0.615247 0.559169 -0.126956 0.063 Uiso 1 1 calc R . . . .
C16C C 0.62120(10) 0.43798(19) -0.08125(15) 0.0547(6) Uani 1 1 d . . . . .
H16A H 0.653508 0.432250 -0.084184 0.066 Uiso 1 1 calc R . . . .
H16B H 0.601417 0.409439 -0.124604 0.066 Uiso 1 1 calc R . . . .
C17C C 0.61534(9) 0.39313(18) -0.01042(14) 0.0528(6) Uani 1 1 d . . . . .
C18C C 0.64763(9) 0.43686(19) 0.05929(15) 0.0523(6) Uani 1 1 d . . . . .
H18C H 0.638108 0.413759 0.102702 0.063 Uiso 1 1 calc R . . . .
C19C C 0.70031(10) 0.4120(2) 0.07052(18) 0.0688(8) Uani 1 1 d . . . . .
H19C H 0.711065 0.436300 0.028665 0.083 Uiso 1 1 calc R . . . .
C20C C 0.70609(13) 0.3134(3) 0.0691(2) 0.0835(11) Uani 1 1 d . . . . .
H20C H 0.695616 0.289301 0.111276 0.100 Uiso 1 1 calc R . . . .
C21C C 0.67651(14) 0.2738(3) -0.0016(2) 0.0857(11) Uani 1 1 d . . . . .
H21A H 0.680729 0.211367 0.000406 0.103 Uiso 1 1 calc R . . . .
H21B H 0.686904 0.295380 -0.044055 0.103 Uiso 1 1 calc R . . . .
C22C C 0.62449(13) 0.2948(2) -0.0123(2) 0.0704(8) Uani 1 1 d . . . . .
H22A H 0.613190 0.266771 0.026899 0.084 Uiso 1 1 calc R . . . .
H22B H 0.606956 0.271531 -0.059855 0.084 Uiso 1 1 calc R . . . .
C23C C 0.6372(3) 0.9963(4) -0.0741(3) 0.146(3) Uani 1 1 d . . . . .
H23A H 0.664807 0.964324 -0.076263 0.220 Uiso 1 1 calc GR . . . .
H23B H 0.644382 1.057004 -0.069634 0.220 Uiso 1 1 calc GR . . . .
H23C H 0.613032 0.986147 -0.119016 0.220 Uiso 1 1 calc GR . . . .
C24C C 0.5720(2) 1.0073(4) -0.0115(4) 0.138(2) Uani 1 1 d . . . . .
H24A H 0.549252 0.982564 -0.052887 0.207 Uiso 1 1 calc GR . . . .
H24B H 0.573691 1.068719 -0.018592 0.207 Uiso 1 1 calc GR . . . .
H24C H 0.562760 0.996114 0.034001 0.207 Uiso 1 1 calc GR . . . .
C25C C 0.56941(11) 0.8324(3) 0.0877(2) 0.0766(9) Uani 1 1 d . . . . .
H25A H 0.544909 0.829813 0.042354 0.115 Uiso 1 1 calc GR . . . .
H25B H 0.568552 0.887660 0.111262 0.115 Uiso 1 1 calc GR . . . .
H25C H 0.564902 0.787146 0.120911 0.115 Uiso 1 1 calc GR . . . .
C26C C 0.55512(9) 0.6495(2) -0.00511(19) 0.0658(8) Uani 1 1 d . . . . .
H26A H 0.556273 0.612664 0.037199 0.099 Uiso 1 1 calc GR . . . .
H26B H 0.539353 0.619882 -0.050088 0.099 Uiso 1 1 calc GR . . . .
H26C H 0.538385 0.701687 -0.000139 0.099 Uiso 1 1 calc GR . . . .
C27C C 0.68417(9) 0.6046(2) -0.02168(16) 0.0578(6) Uani 1 1 d . . . . .
H27A H 0.702940 0.627728 0.024378 0.087 Uiso 1 1 calc GR . . . .
H27B H 0.682677 0.645765 -0.061160 0.087 Uiso 1 1 calc GR . . . .
H27C H 0.697998 0.551687 -0.033379 0.087 Uiso 1 1 calc GR . . . .
C28C C 0.56441(9) 0.39821(18) -0.00600(14) 0.0493(5) Uani 1 1 d . . . . .
C29C C 0.75723(18) 0.2862(5) 0.0781(4) 0.130(2) Uani 1 1 d . . . . .
H29A H 0.768697 0.310667 0.038248 0.195 Uiso 1 1 calc GR . . . .
H29B H 0.759133 0.224177 0.076484 0.195 Uiso 1 1 calc GR . . . .
H29C H 0.775937 0.306812 0.125222 0.195 Uiso 1 1 calc GR . . . .
C30C C 0.72983(12) 0.4517(3) 0.1424(2) 0.0923(12) Uani 1 1 d . . . . .
H30A H 0.727594 0.513758 0.139260 0.138 Uiso 1 1 calc GR . . . .
H30B H 0.761986 0.434576 0.149252 0.138 Uiso 1 1 calc GR . . . .
H30C H 0.718545 0.431914 0.183993 0.138 Uiso 1 1 calc GR . . . .
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
C10 C1 C2 112.1(4) . .
C3 C2 C1 117.2(4) . .
O1 C3 C2 118.7(5) . .
O1 C3 C4 119.6(5) . .
C2 C3 C4 121.6(3) . .
C3 C4 C5 112.0(3) . .
C3 C4 C24 104.8(4) . .
C23 C4 C3 108.3(5) . .
C23 C4 C5 109.0(4) . .
C23 C4 C24 109.1(5) . .
C24 C4 C5 113.5(4) . .
C6 C5 C4 113.9(3) . .
C6 C5 C10 110.9(3) . .
C10 C5 C4 117.6(3) . .
C7 C6 C5 110.3(3) . .
C6 C7 C8 113.8(3) . .
C7 C8 C9 109.8(2) . .
C7 C8 C14 110.1(2) . .
C7 C8 C26 108.9(3) . .
C9 C8 C14 107.9(2) . .
C26 C8 C9 110.6(2) . .
C26 C8 C14 109.4(2) . .
C8 C9 C10 117.6(3) . .
C11 C9 C8 109.9(2) . .
C11 C9 C10 113.4(2) . .
C1 C10 C5 106.7(3) . .
C1 C10 C9 107.0(3) . .
C1 C10 C25 109.1(3) . .
C5 C10 C9 106.3(2) . .
C25 C10 C5 113.2(3) . .
C25 C10 C9 114.0(3) . .
C12 C11 C9 114.4(3) . .
C13 C12 C11 126.1(3) . .
C12 C13 C14 120.5(3) . .
C12 C13 C18 119.2(3) . .
C18 C13 C14 120.2(2) . .
C13 C14 C8 109.4(2) . .
C13 C14 C15 110.9(2) . .
C13 C14 C27 107.7(2) . .
C15 C14 C8 109.9(2) . .
C27 C14 C8 112.1(2) . .
C27 C14 C15 106.8(2) . .
C16 C15 C14 115.5(3) . .
C15 C16 C17 111.9(2) . .
C16 C17 C18 108.7(2) . .
C16 C17 C22 111.7(2) . .
C22 C17 C18 110.5(3) . .
C28 C17 C16 108.9(3) . .
C28 C17 C18 112.9(2) . .
C28 C17 C22 104.1(2) . .
C13 C18 C17 110.9(2) . .
C13 C18 C19 113.8(2) . .
C17 C18 C19 112.7(2) . .
C20 C19 C18 110.8(3) . .
C30 C19 C18 110.5(3) . .
C30 C19 C20 111.7(3) . .
C21 C20 C19 110.4(3) . .
C21 C20 C29 110.1(4) . .
C29 C20 C19 113.0(4) . .
C20 C21 C22 111.9(3) . .
C21 C22 C17 113.9(3) . .
O2 C28 O3 120.8(3) . .
O2 C28 C17 124.1(3) . .
O3 C28 C17 115.0(3) . .
C2B C1B C10B 113.5(3) . .
C3B C2B C1B 112.7(3) . .
O1B C3B C2B 119.4(3) . .
O1B C3B C4B 121.6(3) . .
C2B C3B C4B 119.0(3) . .
C3B C4B C5B 109.7(2) . .
C3B C4B C23B 108.0(3) . .
C3B C4B C24B 107.6(3) . .
C23B C4B C5B 108.9(2) . .
C23B C4B C24B 108.0(3) . .
C24B C4B C5B 114.4(3) . .
C6B C5B C4B 114.0(2) . .
C6B C5B C10B 110.3(2) . .
C10B C5B C4B 117.9(2) . .
C5B C6B C7B 110.2(2) . .
C6B C7B C8B 114.1(2) . .
C7B C8B C9B 109.7(2) . .
C7B C8B C14B 109.8(2) . .
C7B C8B C26B 108.7(2) . .
C9B C8B C14B 108.17(19) . .
C26B C8B C9B 110.8(2) . .
C26B C8B C14B 109.7(2) . .
C8B C9B C10B 117.9(2) . .
C11B C9B C8B 109.7(2) . .
C11B C9B C10B 113.7(2) . .
C1B C10B C5B 107.4(2) . .
C1B C10B C9B 107.8(2) . .
C1B C10B C25B 108.3(3) . .
C5B C10B C9B 106.37(19) . .
C25B C10B C5B 113.5(3) . .
C25B C10B C9B 113.2(3) . .
C12B C11B C9B 114.0(2) . .
C13B C12B C11B 127.2(2) . .
C12B C13B C14B 119.7(3) . .
C12B C13B C18B 119.4(2) . .
C18B C13B C14B 120.8(2) . .
C13B C14B C8B 108.70(19) . .
C13B C14B C15B 111.9(2) . .
C13B C14B C27B 106.61(19) . .
C15B C14B C8B 109.67(19) . .
C15B C14B C27B 107.2(2) . .
C27B C14B C8B 112.8(2) . .
C16B C15B C14B 115.1(2) . .
C15B C16B C17B 112.2(2) . .
C16B C17B C18B 109.8(2) . .
C16B C17B C22B 111.7(3) . .
C18B C17B C22B 111.4(3) . .
C28B C17B C16B 111.0(2) . .
C28B C17B C18B 109.6(2) . .
C28B C17B C22B 103.2(2) . .
C13B C18B C17B 110.3(2) . .
C13B C18B C19B 114.1(2) . .
C17B C18B C19B 113.3(3) . .
C20B C19B C18B 111.2(2) . .
C30B C19B C18B 109.8(3) . .
C30B C19B C20B 112.0(3) . .
C21B C20B C19B 111.4(3) . .
C21B C20B C29B 110.1(4) . .
C29B C20B C19B 112.4(3) . .
C20B C21B C22B 112.2(4) . .
C21B C22B C17B 111.9(3) . .
O2B C28B O3B 122.6(2) . .
O2B C28B C17B 121.1(3) . .
O3B C28B C17B 116.2(2) . .
C2C C1C C10C 113.7(3) . .
C3C C2C C1C 111.2(3) . .
O1C C3C C2C 120.0(5) . .
O1C C3C C4C 122.2(5) . .
C2C C3C C4C 117.8(4) . .
C3C C4C C5C 108.4(3) . .
C3C C4C C23C 109.0(5) . .
C3C C4C C24C 107.6(4) . .
C23C C4C C5C 108.6(4) . .
C23C C4C C24C 108.4(5) . .
C24C C4C C5C 114.7(4) . .
C6C C5C C4C 114.3(3) . .
C6C C5C C10C 110.3(3) . .
C10C C5C C4C 117.7(3) . .
C7C C6C C5C 109.7(2) . .
C6C C7C C8C 114.1(2) . .
C7C C8C C9C 110.0(2) . .
C7C C8C C14C 110.2(2) . .
C7C C8C C26C 108.5(2) . .
C9C C8C C14C 108.23(19) . .
C26C C8C C9C 110.4(2) . .
C26C C8C C14C 109.6(2) . .
C8C C9C C10C 117.7(2) . .
C11C C9C C8C 109.9(2) . .
C11C C9C C10C 113.4(2) . .
C1C C10C C5C 107.5(2) . .
C1C C10C C9C 107.6(2) . .
C1C C10C C25C 107.8(2) . .
C5C C10C C9C 106.2(2) . .
C25C C10C C5C 113.7(3) . .
C25C C10C C9C 113.6(2) . .
C12C C11C C9C 113.7(2) . .
C13C C12C C11C 126.6(2) . .
C12C C13C C14C 120.2(2) . .
C12C C13C C18C 119.7(2) . .
C18C C13C C14C 120.1(2) . .
C13C C14C C8C 109.22(19) . .
C13C C14C C15C 111.3(2) . .
C13C C14C C27C 107.6(2) . .
C15C C14C C8C 109.39(19) . .
C27C C14C C8C 112.2(2) . .
C27C C14C C15C 107.1(2) . .
C16C C15C C14C 115.2(2) . .
C15C C16C C17C 112.2(2) . .
C16C C17C C18C 109.7(2) . .
C16C C17C C22C 111.7(2) . .
C22C C17C C18C 111.8(2) . .
C28C C17C C16C 110.2(2) . .
C28C C17C C18C 109.9(2) . .
C28C C17C C22C 103.4(2) . .
C13C C18C C17C 110.8(2) . .
C13C C18C C19C 114.0(2) . .
C17C C18C C19C 112.7(2) . .
C20C C19C C18C 110.7(3) . .
C30C C19C C18C 110.4(3) . .
C30C C19C C20C 111.9(3) . .
C21C C20C C19C 112.1(3) . .
C21C C20C C29C 108.8(4) . .
C29C C20C C19C 112.4(4) . .
C20C C21C C22C 111.7(3) . .
C21C C22C C17C 112.4(3) . .
O2C C28C O3C 121.9(2) . .
O2C C28C C17C 118.4(2) . .
O3C C28C C17C 119.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C3 1.180(6) .
O2 C28 1.204(4) .
O3 C28 1.312(4) .
C1 C2 1.538(6) .
C1 C10 1.537(5) .
C2 C3 1.433(7) .
C3 C4 1.531(6) .
C4 C5 1.561(5) .
C4 C23 1.521(8) .
C4 C24 1.549(8) .
C5 C6 1.528(5) .
C5 C10 1.555(5) .
C6 C7 1.513(5) .
C7 C8 1.541(4) .
C8 C9 1.558(4) .
C8 C14 1.585(4) .
C8 C26 1.547(4) .
C9 C10 1.561(4) .
C9 C11 1.534(4) .
C10 C25 1.542(5) .
C11 C12 1.489(5) .
C12 C13 1.324(4) .
C13 C14 1.535(4) .
C13 C18 1.524(4) .
C14 C15 1.562(4) .
C14 C27 1.550(4) .
C15 C16 1.518(5) .
C16 C17 1.535(4) .
C17 C18 1.546(4) .
C17 C22 1.545(4) .
C17 C28 1.521(4) .
C18 C19 1.559(5) .
C19 C20 1.537(5) .
C19 C30 1.528(5) .
C20 C21 1.512(5) .
C20 C29 1.522(6) .
C21 C22 1.516(5) .
O1B C3B 1.228(5) .
O2B C28B 1.241(3) .
O3B C28B 1.288(3) .
C1B C2B 1.537(5) .
C1B C10B 1.537(4) .
C2B C3B 1.487(5) .
C3B C4B 1.529(5) .
C4B C5B 1.567(4) .
C4B C23B 1.533(5) .
C4B C24B 1.543(5) .
C5B C6B 1.524(4) .
C5B C10B 1.554(4) .
C6B C7B 1.525(4) .
C7B C8B 1.543(4) .
C8B C9B 1.550(3) .
C8B C14B 1.587(4) .
C8B C26B 1.549(4) .
C9B C10B 1.565(4) .
C9B C11B 1.534(4) .
C10B C25B 1.543(4) .
C11B C12B 1.486(5) .
C12B C13B 1.319(4) .
C13B C14B 1.537(3) .
C13B C18B 1.535(4) .
C14B C15B 1.549(4) .
C14B C27B 1.557(3) .
C15B C16B 1.522(4) .
C16B C17B 1.533(4) .
C17B C18B 1.538(4) .
C17B C22B 1.547(4) .
C17B C28B 1.522(4) .
C18B C19B 1.558(4) .
C19B C20B 1.545(5) .
C19B C30B 1.525(6) .
C20B C21B 1.496(7) .
C20B C29B 1.541(5) .
C21B C22B 1.520(5) .
O1C C3C 1.194(6) .
O2C C28C 1.259(3) .
O3C C28C 1.262(3) .
C1C C2C 1.529(5) .
C1C C10C 1.531(4) .
C2C C3C 1.488(6) .
C3C C4C 1.524(7) .
C4C C5C 1.566(5) .
C4C C23C 1.527(7) .
C4C C24C 1.533(8) .
C5C C6C 1.532(5) .
C5C C10C 1.547(4) .
C6C C7C 1.523(5) .
C7C C8C 1.538(4) .
C8C C9C 1.554(3) .
C8C C14C 1.590(4) .
C8C C26C 1.546(4) .
C9C C10C 1.574(4) .
C9C C11C 1.531(4) .
C10C C25C 1.547(4) .
C11C C12C 1.500(4) .
C12C C13C 1.329(4) .
C13C C14C 1.535(3) .
C13C C18C 1.516(4) .
C14C C15C 1.549(4) .
C14C C27C 1.546(3) .
C15C C16C 1.514(4) .
C16C C17C 1.527(4) .
C17C C18C 1.551(4) .
C17C C22C 1.543(4) .
C17C C28C 1.524(3) .
C18C C19C 1.560(4) .
C19C C20C 1.531(6) .
C19C C30C 1.522(6) .
C20C C21C 1.506(6) .
C20C C29C 1.531(5) .
C21C C22C 1.529(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3B H3B O2B 0.82 1.78 2.600(3) 174.3 2_656 yes
O2C H2C O3C 0.82 1.85 2.632(3) 159.3 2_655 yes
