#------------------------------------------------------------------------------
#$Date: 2022-03-29 10:33:31 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274064 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104910.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_8104910
loop_
_publ_author_name
'Ma, Ying'
'Wang, Hui-Yun'
'Zhang, Xiao-Fan'
'Zhao, Feng-Lan'
'Meng, Qing-Guo'
_publ_section_title
;
 Crystal structure of
 (3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)
 hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate, C32H54O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              163
_journal_page_last               166
_journal_paper_doi               10.1515/ncrs-2020-0311
_journal_volume                  236
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C32 H54 O4'
_chemical_formula_sum            'C32 H54 O4'
_chemical_formula_weight         502.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 94.5390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.87270(10)
_cell_length_b                   19.9173(2)
_cell_length_c                   19.1801(2)
_cell_measurement_reflns_used    21805
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.5260
_cell_measurement_theta_min      4.4290
_cell_volume                     2998.06(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4674
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'CCD plate'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43442
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.511
_diffrn_reflns_theta_max         66.511
_diffrn_reflns_theta_min         4.440
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 4397 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10562
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²+0.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9800
_reflns_number_total             10562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0311_suppl.cif
_cod_data_source_block           D3_2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8104910
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
C1 C 0.1680(3) 0.06139(12) 1.00958(12) 0.0476(5) Uani 1 1 d . . . . .
H1A H 0.113929 0.104685 1.001042 0.057 Uiso 1 1 calc R U . . .
H1B H 0.128413 0.031685 0.971645 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1130(3) 0.03301(14) 1.07813(13) 0.0548(6) Uani 1 1 d . . . . .
H2A H 0.144863 0.063853 1.116069 0.066 Uiso 1 1 calc R U . . .
H2B H -0.009825 0.027675 1.075041 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1977(3) -0.03412(14) 1.09272(12) 0.0527(6) Uani 1 1 d . . . . .
H3 H 0.164856 -0.063883 1.053250 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3925(3) -0.03125(14) 1.10138(13) 0.0528(5) Uani 1 1 d . . . . .
C5 C 0.4468(3) 0.00180(12) 1.03268(12) 0.0450(5) Uani 1 1 d . . . . .
H5 H 0.407261 -0.029844 0.995772 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6404(3) 0.00520(14) 1.02797(14) 0.0562(6) Uani 1 1 d . . . . .
H6A H 0.687306 0.041741 1.056864 0.067 Uiso 1 1 calc R U . . .
H6B H 0.692225 -0.036298 1.045489 0.067 Uiso 1 1 calc R U . . .
C7 C 0.6818(3) 0.01612(14) 0.95263(14) 0.0561(6) Uani 1 1 d . . . . .
H7A H 0.644159 -0.022801 0.925199 0.067 Uiso 1 1 calc R U . . .
H7B H 0.804491 0.019410 0.951400 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5995(3) 0.07922(12) 0.91843(12) 0.0446(5) Uani 1 1 d . . . . .
C9 C 0.4061(2) 0.08137(11) 0.93185(11) 0.0405(4) Uani 1 1 d . . . . .
H9 H 0.356250 0.042679 0.906148 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3620(2) 0.06991(11) 1.00917(11) 0.0406(4) Uani 1 1 d . . . . .
C11 C 0.3197(3) 0.14259(13) 0.89570(13) 0.0493(5) Uani 1 1 d . . . . .
H11A H 0.199058 0.141260 0.902691 0.059 Uiso 1 1 calc R U . . .
H11B H 0.366360 0.182958 0.918098 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3404(3) 0.14725(13) 0.81729(13) 0.0523(6) Uani 1 1 d . . . . .
H12 H 0.276463 0.110686 0.793188 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5277(3) 0.14166(12) 0.80294(12) 0.0471(5) Uani 1 1 d . . . . .
H13 H 0.586437 0.179902 0.826215 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6088(3) 0.07720(12) 0.83671(12) 0.0477(5) Uani 1 1 d . . . . .
C15 C 0.7886(4) 0.08003(18) 0.81006(16) 0.0702(7) Uani 1 1 d . . . . .
H15A H 0.863448 0.107885 0.840479 0.084 Uiso 1 1 calc R U . . .
H15B H 0.837235 0.035353 0.808528 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7659(4) 0.10999(16) 0.73718(16) 0.0668(7) Uani 1 1 d . . . . .
H16A H 0.780626 0.075611 0.702340 0.080 Uiso 1 1 calc R U . . .
H16B H 0.849756 0.144960 0.732001 0.080 Uiso 1 1 calc R U . . .
C17 C 0.5829(3) 0.13972(13) 0.72739(13) 0.0536(6) Uani 1 1 d . . . . .
H17 H 0.511239 0.106227 0.701817 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5734(3) 0.20449(13) 0.68316(13) 0.0554(6) Uani 1 1 d . . . . .
C19 C 0.6497(4) 0.19132(18) 0.61326(16) 0.0734(8) Uani 1 1 d . . . . .
H19A H 0.772965 0.190965 0.620806 0.088 Uiso 1 1 calc R U . . .
H19B H 0.613637 0.147368 0.596053 0.088 Uiso 1 1 calc R U . . .
C20 C 0.5960(5) 0.2440(2) 0.55813(17) 0.0897(11) Uani 1 1 d . . . . .
H20A H 0.639933 0.287572 0.573234 0.108 Uiso 1 1 calc R U . . .
H20B H 0.643467 0.232778 0.514453 0.108 Uiso 1 1 calc R U . . .
C21 C 0.4042(5) 0.2470(3) 0.54697(17) 0.0940(11) Uani 1 1 d . . . . .
H21A H 0.361828 0.204545 0.527856 0.113 Uiso 1 1 calc R U . . .
H21B H 0.371914 0.281861 0.513175 0.113 Uiso 1 1 calc R U . . .
C22 C 0.3219(4) 0.2613(2) 0.61478(15) 0.0772(9) Uani 1 1 d . . . . .
C23 C 0.0015(3) -0.10468(13) 1.14579(13) 0.0539(6) Uani 1 1 d . . . . .
C24 C -0.0582(4) -0.12987(18) 1.21271(16) 0.0732(8) Uani 1 1 d . . . . .
H24A H -0.135615 -0.097974 1.230349 0.110 Uiso 1 1 calc R U . . .
H24B H 0.037755 -0.135802 1.246235 0.110 Uiso 1 1 calc R U . . .
H24C H -0.115384 -0.172073 1.204715 0.110 Uiso 1 1 calc R U . . .
C25 C 0.4579(4) 0.00528(18) 1.16905(14) 0.0695(8) Uani 1 1 d . . . . .
H25A H 0.405104 0.048641 1.170555 0.104 Uiso 1 1 calc R U . . .
H25B H 0.579280 0.010579 1.169955 0.104 Uiso 1 1 calc R U . . .
H25C H 0.430186 -0.020628 1.208800 0.104 Uiso 1 1 calc R U . . .
C26 C 0.4579(4) -0.10434(17) 1.10499(19) 0.0763(8) Uani 1 1 d . . . . .
H26A H 0.405298 -0.127976 1.141222 0.114 Uiso 1 1 calc R U . . .
H26B H 0.579307 -0.104382 1.115081 0.114 Uiso 1 1 calc R U . . .
H26C H 0.429813 -0.126097 1.060926 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4149(3) 0.12945(13) 1.05750(13) 0.0546(6) Uani 1 1 d . . . . .
H27A H 0.399706 0.170695 1.031857 0.082 Uiso 1 1 calc R U . . .
H27B H 0.532460 0.124732 1.074271 0.082 Uiso 1 1 calc R U . . .
H27C H 0.345493 0.129998 1.096447 0.082 Uiso 1 1 calc R U . . .
C28 C 0.6985(3) 0.14067(14) 0.94981(14) 0.0581(6) Uani 1 1 d . . . . .
H28A H 0.725268 0.133750 0.998981 0.087 Uiso 1 1 calc R U . . .
H28B H 0.629617 0.180239 0.942787 0.087 Uiso 1 1 calc R U . . .
H28C H 0.802005 0.146155 0.927119 0.087 Uiso 1 1 calc R U . . .
C29 C 0.5223(4) 0.01358(13) 0.80307(14) 0.0618(6) Uani 1 1 d . . . . .
H29A H 0.529415 0.014796 0.753357 0.093 Uiso 1 1 calc R U . . .
H29B H 0.404757 0.012455 0.813127 0.093 Uiso 1 1 calc R U . . .
H29C H 0.579145 -0.025808 0.821970 0.093 Uiso 1 1 calc R U . . .
C30 C 0.6610(4) 0.26291(16) 0.72245(17) 0.0732(8) Uani 1 1 d . . . . .
H30A H 0.678400 0.298778 0.690339 0.110 Uiso 1 1 calc R U . . .
H30B H 0.769108 0.248359 0.743899 0.110 Uiso 1 1 calc R U . . .
H30C H 0.590957 0.278441 0.757886 0.110 Uiso 1 1 calc R U . . .
C31 C 0.3453(6) 0.3348(2) 0.6367(2) 0.0997(12) Uani 1 1 d . . . . .
H31A H 0.308354 0.340797 0.682791 0.149 Uiso 1 1 calc R U . . .
H31B H 0.278810 0.362943 0.604337 0.149 Uiso 1 1 calc R U . . .
H31C H 0.463405 0.346781 0.636673 0.149 Uiso 1 1 calc R U . . .
C32 C 0.1343(5) 0.2444(3) 0.6084(2) 0.1093(15) Uani 1 1 d . . . . .
H32A H 0.119854 0.197573 0.597584 0.164 Uiso 1 1 calc R U . . .
H32B H 0.077394 0.270803 0.571793 0.164 Uiso 1 1 calc R U . . .
H32C H 0.086520 0.253981 0.651848 0.164 Uiso 1 1 calc R U . . .
C33 C 0.3862(3) 0.02020(12) 0.43299(13) 0.0492(5) Uani 1 1 d . . . . .
H33A H 0.432325 0.014825 0.387902 0.059 Uiso 1 1 calc R U . . .
H33B H 0.422059 0.063706 0.451509 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4589(3) -0.03468(13) 0.48254(14) 0.0549(6) Uani 1 1 d . . . . .
H34A H 0.430258 -0.078358 0.462562 0.066 Uiso 1 1 calc R U . . .
H34B H 0.582097 -0.030949 0.487785 0.066 Uiso 1 1 calc R U . . .
C35 C 0.3899(3) -0.02922(12) 0.55297(14) 0.0510(5) Uani 1 1 d . . . . .
H35 H 0.428608 0.013445 0.574150 0.061 Uiso 1 1 calc R U . . .
C36 C 0.1955(3) -0.03220(13) 0.55253(14) 0.0530(6) Uani 1 1 d . . . . .
C37 C 0.1224(3) 0.02019(12) 0.49728(12) 0.0447(5) Uani 1 1 d . . . . .
H37 H 0.160048 0.063750 0.516571 0.054 Uiso 1 1 calc R U . . .
C38 C -0.0716(3) 0.02421(16) 0.49193(14) 0.0603(7) Uani 1 1 d . . . . .
H38A H -0.118791 -0.013725 0.465222 0.072 Uiso 1 1 calc R U . . .
H38B H -0.111895 0.021989 0.538380 0.072 Uiso 1 1 calc R U . . .
C39 C -0.1325(3) 0.08930(15) 0.45654(14) 0.0575(6) Uani 1 1 d . . . . .
H39A H -0.093194 0.126796 0.485796 0.069 Uiso 1 1 calc R U . . .
H39B H -0.256126 0.089981 0.452874 0.069 Uiso 1 1 calc R U . . .
C40 C -0.0701(3) 0.09896(11) 0.38303(12) 0.0437(5) Uani 1 1 d . . . . .
C41 C 0.1267(2) 0.08521(10) 0.38582(11) 0.0377(4) Uani 1 1 d . . . . .
H41 H 0.177704 0.120985 0.415664 0.045 Uiso 1 1 calc R U . . .
C42 C 0.1901(3) 0.01832(11) 0.42290(12) 0.0416(4) Uani 1 1 d . . . . .
C43 C 0.1949(3) 0.09742(11) 0.31429(12) 0.0464(5) Uani 1 1 d . . . . .
H43A H 0.317338 0.090669 0.318395 0.056 Uiso 1 1 calc R U . . .
H43B H 0.145523 0.064394 0.281495 0.056 Uiso 1 1 calc R U . . .
C44 C 0.1566(3) 0.16761(12) 0.28471(12) 0.0456(5) Uani 1 1 d . . . . .
H44 H 0.220993 0.200695 0.313951 0.055 Uiso 1 1 calc R U . . .
C45 C -0.0326(3) 0.18342(10) 0.28441(11) 0.0397(4) Uani 1 1 d . . . . .
H45 H -0.093108 0.150762 0.253326 0.048 Uiso 1 1 calc R U . . .
C46 C -0.0968(3) 0.17357(12) 0.35823(12) 0.0434(5) Uani 1 1 d . . . . .
C47 C -0.2832(3) 0.19727(16) 0.34474(15) 0.0638(7) Uani 1 1 d . . . . .
H47A H -0.353530 0.162176 0.322440 0.077 Uiso 1 1 calc R U . . .
H47B H -0.329890 0.209931 0.388157 0.077 Uiso 1 1 calc R U . . .
C48 C -0.2737(3) 0.25804(14) 0.29629(14) 0.0565(6) Uani 1 1 d . . . . .
H48A H -0.280046 0.299321 0.322780 0.068 Uiso 1 1 calc R U . . .
H48B H -0.367796 0.257209 0.260471 0.068 Uiso 1 1 calc R U . . .
C49 C -0.1011(3) 0.25420(11) 0.26218(11) 0.0440(5) Uani 1 1 d . . . . .
H49 H -0.024715 0.287304 0.285936 0.053 Uiso 1 1 calc R U . . .
C50 C -0.1189(3) 0.27284(11) 0.18404(12) 0.0463(5) Uani 1 1 d . . . . .
C51 C -0.2034(4) 0.34220(13) 0.17510(15) 0.0596(6) Uani 1 1 d . . . . .
H51A H -0.324739 0.337512 0.179356 0.072 Uiso 1 1 calc R U . . .
H51B H -0.157751 0.371388 0.212506 0.072 Uiso 1 1 calc R U . . .
C52 C -0.1761(4) 0.37490(15) 0.10539(16) 0.0697(8) Uani 1 1 d . . . . .
H52A H -0.233127 0.348803 0.067785 0.084 Uiso 1 1 calc R U . . .
H52B H -0.225017 0.419620 0.103946 0.084 Uiso 1 1 calc R U . . .
C53 C 0.0128(4) 0.37919(13) 0.09525(16) 0.0646(7) Uani 1 1 d . . . . .
H53A H 0.067141 0.408966 0.130290 0.078 Uiso 1 1 calc R U . . .
H53B H 0.027831 0.398270 0.049612 0.078 Uiso 1 1 calc R U . . .
C54 C 0.0993(4) 0.31055(12) 0.10086(13) 0.0549(6) Uani 1 1 d . . . . .
C55 C 0.6127(3) -0.07488(15) 0.63096(13) 0.0574(6) Uani 1 1 d . . . . .
C56 C 0.6691(5) -0.1358(2) 0.6713(2) 0.0979(12) Uani 1 1 d . . . . .
H56A H 0.781282 -0.128563 0.693396 0.147 Uiso 1 1 calc R U . . .
H56B H 0.671024 -0.173503 0.640143 0.147 Uiso 1 1 calc R U . . .
H56C H 0.591403 -0.144699 0.706292 0.147 Uiso 1 1 calc R U . . .
C57 C 0.1288(4) -0.10390(15) 0.53810(19) 0.0766(9) Uani 1 1 d . . . . .
H57A H 0.170814 -0.132992 0.575481 0.115 Uiso 1 1 calc R U . . .
H57B H 0.167566 -0.119740 0.494819 0.115 Uiso 1 1 calc R U . . .
H57C H 0.006524 -0.103698 0.534985 0.115 Uiso 1 1 calc R U . . .
C58 C 0.1476(4) -0.0111(2) 0.62530(16) 0.0775(9) Uani 1 1 d . . . . .
H58A H 0.205933 -0.039268 0.660058 0.116 Uiso 1 1 calc R U . . .
H58B H 0.026754 -0.015685 0.627675 0.116 Uiso 1 1 calc R U . . .
H58C H 0.179944 0.034818 0.633746 0.116 Uiso 1 1 calc R U . . .
C59 C 0.1394(4) -0.04407(12) 0.37884(15) 0.0614(7) Uani 1 1 d . . . . .
H59A H 0.148762 -0.034323 0.330275 0.092 Uiso 1 1 calc R U . . .
H59B H 0.024004 -0.056183 0.385883 0.092 Uiso 1 1 calc R U . . .
H59C H 0.213848 -0.080654 0.392859 0.092 Uiso 1 1 calc R U . . .
C60 C -0.1722(3) 0.05077(14) 0.33225(16) 0.0620(7) Uani 1 1 d . . . . .
H60A H -0.179008 0.007381 0.353645 0.093 Uiso 1 1 calc R U . . .
H60B H -0.115999 0.046807 0.289816 0.093 Uiso 1 1 calc R U . . .
H60C H -0.285023 0.068218 0.321782 0.093 Uiso 1 1 calc R U . . .
C61 C -0.0090(4) 0.22401(13) 0.41058(13) 0.0560(6) Uani 1 1 d . . . . .
H61A H 0.109468 0.212728 0.418791 0.084 Uiso 1 1 calc R U . . .
H61B H -0.062172 0.222102 0.453878 0.084 Uiso 1 1 calc R U . . .
H61C H -0.019668 0.268548 0.391605 0.084 Uiso 1 1 calc R U . . .
C62 C -0.2182(4) 0.21914(14) 0.14080(14) 0.0622(7) Uani 1 1 d . . . . .
H62A H -0.258495 0.237575 0.096285 0.093 Uiso 1 1 calc R U . . .
H62B H -0.313476 0.204524 0.165184 0.093 Uiso 1 1 calc R U . . .
H62C H -0.144944 0.181607 0.133796 0.093 Uiso 1 1 calc R U . . .
C63 C 0.0535(5) 0.26695(15) 0.03698(15) 0.0712(8) Uani 1 1 d . . . . .
H63A H 0.090975 0.221759 0.046436 0.107 Uiso 1 1 calc R U . . .
H63B H 0.108367 0.284225 -0.002214 0.107 Uiso 1 1 calc R U . . .
H63C H -0.067747 0.267357 0.026428 0.107 Uiso 1 1 calc R U . . .
C64 C 0.2907(4) 0.31845(16) 0.11139(17) 0.0711(8) Uani 1 1 d . . . . .
H64A H 0.319344 0.344771 0.152577 0.107 Uiso 1 1 calc R U . . .
H64B H 0.331418 0.340600 0.071500 0.107 Uiso 1 1 calc R U . . .
H64C H 0.342810 0.274987 0.116774 0.107 Uiso 1 1 calc R U . . .
O1 O 0.1343(2) -0.06352(10) 1.15541(9) 0.0622(5) Uani 1 1 d . . . . .
O2 O 0.2658(3) 0.20991(12) 0.79560(11) 0.0815(7) Uani 1 1 d . . . . .
H2 H 0.286174 0.217622 0.755102 0.122 Uiso 1 1 calc R U . . .
O3 O 0.3913(2) 0.21650(10) 0.66925(9) 0.0604(4) Uani 1 1 d . . . . .
O4 O -0.0686(3) -0.11719(12) 1.08954(10) 0.0750(6) Uani 1 1 d . . . . .
O5 O 0.4589(2) -0.08384(9) 0.59764(10) 0.0630(5) Uani 1 1 d . . . . .
O6 O 0.2184(3) 0.16755(11) 0.21699(10) 0.0745(6) Uani 1 1 d . . . . .
H6 H 0.184532 0.201280 0.195675 0.112 Uiso 1 1 calc R U . . .
O7 O 0.0558(2) 0.27785(8) 0.16543(8) 0.0471(3) Uani 1 1 d . . . . .
O8 O 0.6930(3) -0.02449(13) 0.62787(11) 0.0752(6) 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'
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
C2 C1 C10 113.30(18) . .
C2 C1 H1A 108.9 . .
C10 C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
C10 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
C3 C2 C1 109.7(2) . .
C3 C2 H2A 109.7 . .
C1 C2 H2A 109.7 . .
C3 C2 H2B 109.7 . .
C1 C2 H2B 109.7 . .
H2A C2 H2B 108.2 . .
O1 C3 C2 109.5(2) . .
O1 C3 C4 109.29(19) . .
C2 C3 C4 114.3(2) . .
O1 C3 H3 107.9 . .
C2 C3 H3 107.9 . .
C4 C3 H3 107.9 . .
C3 C4 C25 112.0(2) . .
C3 C4 C26 107.3(2) . .
C25 C4 C26 108.6(2) . .
C3 C4 C5 105.25(18) . .
C25 C4 C5 114.6(2) . .
C26 C4 C5 108.8(2) . .
C6 C5 C4 114.05(18) . .
C6 C5 C10 110.36(19) . .
C4 C5 C10 118.03(19) . .
C6 C5 H5 104.2 . .
C4 C5 H5 104.2 . .
C10 C5 H5 104.2 . .
C7 C6 C5 110.53(19) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C6 C7 C8 114.0(2) . .
C6 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
C6 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
C7 C8 C28 107.36(19) . .
C7 C8 C9 109.58(18) . .
C28 C8 C9 112.41(18) . .
C7 C8 C14 110.63(19) . .
C28 C8 C14 110.22(19) . .
C9 C8 C14 106.68(17) . .
C11 C9 C8 110.46(18) . .
C11 C9 C10 114.84(17) . .
C8 C9 C10 116.30(16) . .
C11 C9 H9 104.6 . .
C8 C9 H9 104.6 . .
C10 C9 H9 104.6 . .
C1 C10 C27 107.63(18) . .
C1 C10 C5 107.71(18) . .
C27 C10 C5 113.92(18) . .
C1 C10 C9 108.39(16) . .
C27 C10 C9 112.81(18) . .
C5 C10 C9 106.16(17) . .
C12 C11 C9 114.51(18) . .
C12 C11 H11A 108.6 . .
C9 C11 H11A 108.6 . .
C12 C11 H11B 108.6 . .
C9 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
O2 C12 C13 113.1(2) . .
O2 C12 C11 105.45(19) . .
C13 C12 C11 110.67(19) . .
O2 C12 H12 109.2 . .
C13 C12 H12 109.2 . .
C11 C12 H12 109.2 . .
C12 C13 C17 121.2(2) . .
C12 C13 C14 110.88(19) . .
C17 C13 C14 103.50(18) . .
C12 C13 H13 106.8 . .
C17 C13 H13 106.8 . .
C14 C13 H13 106.8 . .
C15 C14 C13 100.9(2) . .
C15 C14 C29 106.0(2) . .
C13 C14 C29 110.41(19) . .
C15 C14 C8 116.4(2) . .
C13 C14 C8 110.12(17) . .
C29 C14 C8 112.35(19) . .
C16 C15 C14 106.0(2) . .
C16 C15 H15A 110.5 . .
C14 C15 H15A 110.5 . .
C16 C15 H15B 110.5 . .
C14 C15 H15B 110.5 . .
H15A C15 H15B 108.7 . .
C15 C16 C17 107.5(2) . .
C15 C16 H16A 110.2 . .
C17 C16 H16A 110.2 . .
C15 C16 H16B 110.2 . .
C17 C16 H16B 110.2 . .
H16A C16 H16B 108.5 . .
C18 C17 C13 119.3(2) . .
C18 C17 C16 112.9(2) . .
C13 C17 C16 102.9(2) . .
C18 C17 H17 107.0 . .
C13 C17 H17 107.0 . .
C16 C17 H17 107.0 . .
O3 C18 C30 111.5(2) . .
O3 C18 C19 108.4(2) . .
C30 C18 C19 111.7(2) . .
O3 C18 C17 104.05(19) . .
C30 C18 C17 111.5(2) . .
C19 C18 C17 109.4(2) . .
C20 C19 C18 112.5(3) . .
C20 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C21 C20 C19 110.2(3) . .
C21 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
C21 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C20 C21 C22 112.0(3) . .
C20 C21 H21A 109.2 . .
C22 C21 H21A 109.2 . .
C20 C21 H21B 109.2 . .
C22 C21 H21B 109.2 . .
H21A C21 H21B 107.9 . .
O3 C22 C32 103.3(3) . .
O3 C22 C21 109.8(3) . .
C32 C22 C21 111.6(3) . .
O3 C22 C31 111.2(3) . .
C32 C22 C31 109.4(4) . .
C21 C22 C31 111.3(3) . .
O4 C23 O1 123.6(2) . .
O4 C23 C24 123.5(2) . .
O1 C23 C24 112.8(2) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C4 C25 H25A 109.5 . .
C4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C4 C26 H26A 109.5 . .
C4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C10 C27 H27A 109.5 . .
C10 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C10 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C8 C28 H28A 109.5 . .
C8 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C8 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C14 C29 H29A 109.5 . .
C14 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C14 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C18 C30 H30A 109.5 . .
C18 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C18 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C22 C31 H31A 109.5 . .
C22 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C22 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C22 C32 H32A 109.5 . .
C22 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C22 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C42 112.50(18) . .
C34 C33 H33A 109.1 . .
C42 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C42 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C35 C34 C33 111.3(2) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
O5 C35 C34 109.3(2) . .
O5 C35 C36 107.40(18) . .
C34 C35 C36 115.2(2) . .
O5 C35 H35 108.3 . .
C34 C35 H35 108.3 . .
C36 C35 H35 108.3 . .
C35 C36 C58 107.6(2) . .
C35 C36 C57 111.3(2) . .
C58 C36 C57 108.2(2) . .
C35 C36 C37 106.99(18) . .
C58 C36 C37 109.3(2) . .
C57 C36 C37 113.3(2) . .
C38 C37 C42 110.63(17) . .
C38 C37 C36 113.19(18) . .
C42 C37 C36 117.95(19) . .
C38 C37 H37 104.5 . .
C42 C37 H37 104.5 . .
C36 C37 H37 104.5 . .
C39 C38 C37 110.7(2) . .
C39 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
C39 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C38 C39 C40 113.7(2) . .
C38 C39 H39A 108.8 . .
C40 C39 H39A 108.8 . .
C38 C39 H39B 108.8 . .
C40 C39 H39B 108.8 . .
H39A C39 H39B 107.7 . .
C39 C40 C60 108.1(2) . .
C39 C40 C46 110.53(19) . .
C60 C40 C46 110.26(18) . .
C39 C40 C41 109.41(17) . .
C60 C40 C41 112.06(19) . .
C46 C40 C41 106.48(16) . .
C43 C41 C40 110.91(17) . .
C43 C41 C42 114.70(17) . .
C40 C41 C42 116.15(16) . .
C43 C41 H41 104.5 . .
C40 C41 H41 104.5 . .
C42 C41 H41 104.5 . .
C59 C42 C33 107.62(19) . .
C59 C42 C37 115.36(19) . .
C33 C42 C37 107.20(17) . .
C59 C42 C41 112.13(17) . .
C33 C42 C41 108.40(16) . .
C37 C42 C41 105.87(17) . .
C44 C43 C41 113.85(18) . .
C44 C43 H43A 108.8 . .
C41 C43 H43A 108.8 . .
C44 C43 H43B 108.8 . .
C41 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
O6 C44 C45 113.69(19) . .
O6 C44 C43 105.44(18) . .
C45 C44 C43 110.76(18) . .
O6 C44 H44 108.9 . .
C45 C44 H44 108.9 . .
C43 C44 H44 108.9 . .
C44 C45 C46 111.05(17) . .
C44 C45 C49 120.39(18) . .
C46 C45 C49 103.51(17) . .
C44 C45 H45 107.1 . .
C46 C45 H45 107.1 . .
C49 C45 H45 107.1 . .
C47 C46 C61 106.3(2) . .
C47 C46 C45 100.49(18) . .
C61 C46 C45 110.46(19) . .
C47 C46 C40 116.3(2) . .
C61 C46 C40 112.12(18) . .
C45 C46 C40 110.52(17) . .
C48 C47 C46 104.6(2) . .
C48 C47 H47A 110.8 . .
C46 C47 H47A 110.8 . .
C48 C47 H47B 110.8 . .
C46 C47 H47B 110.8 . .
H47A C47 H47B 108.9 . .
C47 C48 C49 107.62(19) . .
C47 C48 H48A 110.2 . .
C49 C48 H48A 110.2 . .
C47 C48 H48B 110.2 . .
C49 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C50 C49 C48 112.47(18) . .
C50 C49 C45 119.20(18) . .
C48 C49 C45 102.96(18) . .
C50 C49 H49 107.2 . .
C48 C49 H49 107.2 . .
C45 C49 H49 107.2 . .
O7 C50 C62 111.6(2) . .
O7 C50 C51 108.72(19) . .
C62 C50 C51 111.7(2) . .
O7 C50 C49 103.94(16) . .
C62 C50 C49 111.24(19) . .
C51 C50 C49 109.31(19) . .
C52 C51 C50 113.2(2) . .
C52 C51 H51A 108.9 . .
C50 C51 H51A 108.9 . .
C52 C51 H51B 108.9 . .
C50 C51 H51B 108.9 . .
H51A C51 H51B 107.8 . .
C53 C52 C51 110.2(2) . .
C53 C52 H52A 109.6 . .
C51 C52 H52A 109.6 . .
C53 C52 H52B 109.6 . .
C51 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C52 C53 C54 112.1(2) . .
C52 C53 H53A 109.2 . .
C54 C53 H53A 109.2 . .
C52 C53 H53B 109.2 . .
C54 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
O7 C54 C64 103.32(19) . .
O7 C54 C63 111.8(2) . .
C64 C54 C63 109.7(3) . .
O7 C54 C53 109.0(2) . .
C64 C54 C53 110.5(2) . .
C63 C54 C53 112.2(2) . .
O8 C55 O5 123.6(2) . .
O8 C55 C56 125.2(3) . .
O5 C55 C56 111.2(3) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C36 C57 H57A 109.5 . .
C36 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C36 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C36 C58 H58A 109.5 . .
C36 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C36 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C42 C59 H59A 109.5 . .
C42 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C42 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C40 C60 H60A 109.5 . .
C40 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C40 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C46 C61 H61A 109.5 . .
C46 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C46 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C50 C62 H62A 109.5 . .
C50 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C50 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C54 C63 H63A 109.5 . .
C54 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C54 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C54 C64 H64A 109.5 . .
C54 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C54 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C23 O1 C3 116.69(18) . .
C12 O2 H2 109.5 . .
C22 O3 C18 122.9(2) . .
C55 O5 C35 117.5(2) . .
C44 O6 H6 109.5 . .
C50 O7 C54 121.88(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.525(3) .
C1 C10 1.537(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.510(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O1 1.460(3) .
C3 C4 1.530(3) .
C3 H3 0.9800 .
C4 C25 1.541(4) .
C4 C26 1.544(4) .
C4 C5 1.563(3) .
C5 C6 1.535(3) .
C5 C10 1.563(3) .
C5 H5 0.9800 .
C6 C7 1.522(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.537(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C28 1.547(3) .
C8 C9 1.565(3) .
C8 C14 1.575(3) .
C9 C11 1.535(3) .
C9 C10 1.566(3) .
C9 H9 0.9800 .
C10 C27 1.542(3) .
C11 C12 1.528(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O2 1.427(3) .
C12 C13 1.526(3) .
C12 H12 0.9800 .
C13 C17 1.546(3) .
C13 C14 1.553(3) .
C13 H13 0.9800 .
C14 C15 1.544(3) .
C14 C29 1.555(3) .
C15 C16 1.517(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.555(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.543(4) .
C17 H17 0.9800 .
C18 O3 1.457(3) .
C18 C30 1.522(4) .
C18 C19 1.534(4) .
C19 C20 1.525(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.510(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.525(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O3 1.448(4) .
C22 C32 1.510(5) .
C22 C31 1.529(6) .
C23 O4 1.199(3) .
C23 O1 1.330(3) .
C23 C24 1.489(4) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.529(3) .
C33 C42 1.541(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.499(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 O5 1.462(3) .
C35 C36 1.531(3) .
C35 H35 0.9800 .
C36 C58 1.533(4) .
C36 C57 1.539(4) .
C36 C37 1.564(3) .
C37 C38 1.525(3) .
C37 C42 1.563(3) .
C37 H37 0.9800 .
C38 C39 1.523(4) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.542(3) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C60 1.547(3) .
C40 C46 1.569(3) .
C40 C41 1.570(3) .
C41 C43 1.532(3) .
C41 C42 1.573(3) .
C41 H41 0.9800 .
C42 C59 1.538(3) .
C43 C44 1.530(3) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 O6 1.423(3) .
C44 C45 1.522(3) .
C44 H44 0.9800 .
C45 C46 1.553(3) .
C45 C49 1.557(3) .
C45 H45 0.9800 .
C46 C47 1.544(3) .
C46 C61 1.544(3) .
C47 C48 1.531(4) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.556(3) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.540(3) .
C49 H49 0.9800 .
C50 O7 1.452(3) .
C50 C62 1.530(3) .
C50 C51 1.537(3) .
C51 C52 1.518(4) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 C53 1.517(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.527(4) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 O7 1.464(3) .
C54 C64 1.513(4) .
C54 C63 1.522(4) .
C55 O8 1.190(4) .
C55 O5 1.336(3) .
C55 C56 1.488(4) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
O2 H2 0.8200 .
O6 H6 0.8200 .
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
O6 H6 O7 0.82 1.90 2.691(2) 163.0 . yes
O2 H2 O3 0.82 1.90 2.692(3) 161.7 . yes
C63 H63B O4 0.96 2.58 3.358(4) 137.8 2_556 yes
C24 H24C O2 0.96 2.63 3.583(4) 170.9 2_547 yes
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
C10 C1 C2 C3 -58.0(3) . . . .
C1 C2 C3 O1 -175.54(18) . . . .
C1 C2 C3 C4 61.5(3) . . . .
O1 C3 C4 C25 -54.0(3) . . . .
C2 C3 C4 C25 69.0(3) . . . .
O1 C3 C4 C26 65.1(3) . . . .
C2 C3 C4 C26 -171.9(2) . . . .
O1 C3 C4 C5 -179.1(2) . . . .
C2 C3 C4 C5 -56.1(3) . . . .
C3 C4 C5 C6 -176.0(2) . . . .
C25 C4 C5 C6 60.6(3) . . . .
C26 C4 C5 C6 -61.2(3) . . . .
C3 C4 C5 C10 52.0(3) . . . .
C25 C4 C5 C10 -71.4(3) . . . .
C26 C4 C5 C10 166.8(2) . . . .
C4 C5 C6 C7 161.6(2) . . . .
C10 C5 C6 C7 -62.8(3) . . . .
C5 C6 C7 C8 56.8(3) . . . .
C6 C7 C8 C28 74.1(2) . . . .
C6 C7 C8 C9 -48.2(3) . . . .
C6 C7 C8 C14 -165.6(2) . . . .
C7 C8 C9 C11 -177.80(19) . . . .
C28 C8 C9 C11 62.9(2) . . . .
C14 C8 C9 C11 -58.0(2) . . . .
C7 C8 C9 C10 49.0(2) . . . .
C28 C8 C9 C10 -70.3(2) . . . .
C14 C8 C9 C10 168.79(18) . . . .
C2 C1 C10 C27 -71.9(3) . . . .
C2 C1 C10 C5 51.3(3) . . . .
C2 C1 C10 C9 165.8(2) . . . .
C6 C5 C10 C1 175.65(19) . . . .
C4 C5 C10 C1 -50.7(2) . . . .
C6 C5 C10 C27 -65.0(2) . . . .
C4 C5 C10 C27 68.6(2) . . . .
C6 C5 C10 C9 59.7(2) . . . .
C4 C5 C10 C9 -166.66(17) . . . .
C11 C9 C10 C1 58.7(2) . . . .
C8 C9 C10 C1 -170.11(19) . . . .
C11 C9 C10 C27 -60.4(2) . . . .
C8 C9 C10 C27 70.8(2) . . . .
C11 C9 C10 C5 174.18(17) . . . .
C8 C9 C10 C5 -54.6(2) . . . .
C8 C9 C11 C12 55.2(3) . . . .
C10 C9 C11 C12 -170.83(19) . . . .
C9 C11 C12 O2 -174.7(2) . . . .
C9 C11 C12 C13 -52.1(3) . . . .
O2 C12 C13 C17 -66.4(3) . . . .
C11 C12 C13 C17 175.5(2) . . . .
O2 C12 C13 C14 172.0(2) . . . .
C11 C12 C13 C14 54.0(3) . . . .
C12 C13 C14 C15 175.5(2) . . . .
C17 C13 C14 C15 44.0(2) . . . .
C12 C13 C14 C29 63.7(2) . . . .
C17 C13 C14 C29 -67.8(2) . . . .
C12 C13 C14 C8 -61.0(2) . . . .
C17 C13 C14 C8 167.55(18) . . . .
C7 C8 C14 C15 -65.1(3) . . . .
C28 C8 C14 C15 53.4(3) . . . .
C9 C8 C14 C15 175.7(2) . . . .
C7 C8 C14 C13 -179.15(18) . . . .
C28 C8 C14 C13 -60.6(2) . . . .
C9 C8 C14 C13 61.7(2) . . . .
C7 C8 C14 C29 57.3(2) . . . .
C28 C8 C14 C29 175.9(2) . . . .
C9 C8 C14 C29 -61.8(2) . . . .
C13 C14 C15 C16 -34.7(3) . . . .
C29 C14 C15 C16 80.4(3) . . . .
C8 C14 C15 C16 -153.8(2) . . . .
C14 C15 C16 C17 12.8(3) . . . .
C12 C13 C17 C18 72.7(3) . . . .
C14 C13 C17 C18 -162.2(2) . . . .
C12 C13 C17 C16 -161.4(2) . . . .
C14 C13 C17 C16 -36.3(2) . . . .
C15 C16 C17 C18 144.5(2) . . . .
C15 C16 C17 C13 14.6(3) . . . .
C13 C17 C18 O3 -69.5(3) . . . .
C16 C17 C18 O3 169.6(2) . . . .
C13 C17 C18 C30 50.8(3) . . . .
C16 C17 C18 C30 -70.2(3) . . . .
C13 C17 C18 C19 174.9(2) . . . .
C16 C17 C18 C19 53.9(3) . . . .
O3 C18 C19 C20 49.0(3) . . . .
C30 C18 C19 C20 -74.2(4) . . . .
C17 C18 C19 C20 161.9(3) . . . .
C18 C19 C20 C21 -57.1(4) . . . .
C19 C20 C21 C22 56.7(5) . . . .
C20 C21 C22 O3 -49.3(5) . . . .
C20 C21 C22 C32 -163.2(4) . . . .
C20 C21 C22 C31 74.2(4) . . . .
C42 C33 C34 C35 -58.1(3) . . . .
C33 C34 C35 O5 178.26(19) . . . .
C33 C34 C35 C36 57.3(3) . . . .
O5 C35 C36 C58 69.8(3) . . . .
C34 C35 C36 C58 -168.2(2) . . . .
O5 C35 C36 C57 -48.6(3) . . . .
C34 C35 C36 C57 73.4(3) . . . .
O5 C35 C36 C37 -172.8(2) . . . .
C34 C35 C36 C37 -50.9(3) . . . .
C35 C36 C37 C38 -178.7(2) . . . .
C58 C36 C37 C38 -62.5(3) . . . .
C57 C36 C37 C38 58.2(3) . . . .
C35 C36 C37 C42 49.9(3) . . . .
C58 C36 C37 C42 166.1(2) . . . .
C57 C36 C37 C42 -73.2(3) . . . .
C42 C37 C38 C39 -63.3(3) . . . .
C36 C37 C38 C39 161.7(2) . . . .
C37 C38 C39 C40 57.2(3) . . . .
C38 C39 C40 C60 73.8(3) . . . .
C38 C39 C40 C46 -165.4(2) . . . .
C38 C39 C40 C41 -48.5(3) . . . .
C39 C40 C41 C43 -177.45(19) . . . .
C60 C40 C41 C43 62.7(2) . . . .
C46 C40 C41 C43 -58.0(2) . . . .
C39 C40 C41 C42 49.3(3) . . . .
C60 C40 C41 C42 -70.6(2) . . . .
C46 C40 C41 C42 168.72(17) . . . .
C34 C33 C42 C59 -71.2(3) . . . .
C34 C33 C42 C37 53.5(3) . . . .
C34 C33 C42 C41 167.3(2) . . . .
C38 C37 C42 C59 -64.8(3) . . . .
C36 C37 C42 C59 67.8(3) . . . .
C38 C37 C42 C33 175.4(2) . . . .
C36 C37 C42 C33 -52.0(2) . . . .
C38 C37 C42 C41 59.9(2) . . . .
C36 C37 C42 C41 -167.61(18) . . . .
C43 C41 C42 C59 -59.5(2) . . . .
C40 C41 C42 C59 72.0(2) . . . .
C43 C41 C42 C33 59.1(2) . . . .
C40 C41 C42 C33 -169.30(18) . . . .
C43 C41 C42 C37 173.89(17) . . . .
C40 C41 C42 C37 -54.6(2) . . . .
C40 C41 C43 C44 55.7(2) . . . .
C42 C41 C43 C44 -170.28(18) . . . .
C41 C43 C44 O6 -176.0(2) . . . .
C41 C43 C44 C45 -52.6(3) . . . .
O6 C44 C45 C46 172.57(19) . . . .
C43 C44 C45 C46 54.1(2) . . . .
O6 C44 C45 C49 -66.4(3) . . . .
C43 C44 C45 C49 175.12(18) . . . .
C44 C45 C46 C47 176.1(2) . . . .
C49 C45 C46 C47 45.6(2) . . . .
C44 C45 C46 C61 64.2(2) . . . .
C49 C45 C46 C61 -66.4(2) . . . .
C44 C45 C46 C40 -60.5(2) . . . .
C49 C45 C46 C40 168.96(16) . . . .
C39 C40 C46 C47 -66.7(2) . . . .
C60 C40 C46 C47 52.7(3) . . . .
C41 C40 C46 C47 174.54(19) . . . .
C39 C40 C46 C61 55.9(2) . . . .
C60 C40 C46 C61 175.3(2) . . . .
C41 C40 C46 C61 -62.9(2) . . . .
C39 C40 C46 C45 179.58(18) . . . .
C60 C40 C46 C45 -60.9(2) . . . .
C41 C40 C46 C45 60.8(2) . . . .
C61 C46 C47 C48 75.6(2) . . . .
C45 C46 C47 C48 -39.5(2) . . . .
C40 C46 C47 C48 -158.8(2) . . . .
C46 C47 C48 C49 19.2(3) . . . .
C47 C48 C49 C50 138.6(2) . . . .
C47 C48 C49 C45 9.0(3) . . . .
C44 C45 C49 C50 76.2(3) . . . .
C46 C45 C49 C50 -159.11(18) . . . .
C44 C45 C49 C48 -158.5(2) . . . .
C46 C45 C49 C48 -33.8(2) . . . .
C48 C49 C50 O7 170.29(18) . . . .
C45 C49 C50 O7 -69.1(2) . . . .
C48 C49 C50 C62 -69.5(3) . . . .
C45 C49 C50 C62 51.1(3) . . . .
C48 C49 C50 C51 54.4(2) . . . .
C45 C49 C50 C51 174.97(19) . . . .
O7 C50 C51 C52 48.6(3) . . . .
C62 C50 C51 C52 -75.0(3) . . . .
C49 C50 C51 C52 161.5(2) . . . .
C50 C51 C52 C53 -55.3(3) . . . .
C51 C52 C53 C54 56.3(3) . . . .
C52 C53 C54 O7 -50.8(3) . . . .
C52 C53 C54 C64 -163.7(2) . . . .
C52 C53 C54 C63 73.5(3) . . . .
O4 C23 O1 C3 -1.6(4) . . . .
C24 C23 O1 C3 -177.6(2) . . . .
C2 C3 O1 C23 92.7(3) . . . .
C4 C3 O1 C23 -141.5(2) . . . .
C32 C22 O3 C18 166.4(3) . . . .
C21 C22 O3 C18 47.3(4) . . . .
C31 C22 O3 C18 -76.4(3) . . . .
C30 C18 O3 C22 76.5(3) . . . .
C19 C18 O3 C22 -46.9(3) . . . .
C17 C18 O3 C22 -163.2(2) . . . .
O8 C55 O5 C35 2.4(4) . . . .
C56 C55 O5 C35 -177.1(3) . . . .
C34 C35 O5 C55 83.8(3) . . . .
C36 C35 O5 C55 -150.6(2) . . . .
C62 C50 O7 C54 75.4(2) . . . .
C51 C50 O7 C54 -48.2(3) . . . .
C49 C50 O7 C54 -164.57(18) . . . .
C64 C54 O7 C50 167.3(2) . . . .
C63 C54 O7 C50 -74.9(3) . . . .
C53 C54 O7 C50 49.8(3) . . . .
