#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300195.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300195
loop_
_publ_author_name
'Nishibori, Eiji'
'Ogura, Tadakatsu'
'Aoyagi, Shinobu'
'Sakata, Makoto'
_publ_section_title
;
 <i>Ab initio</i> structure determination of a pharmaceutical compound,
 prednisolone succinate, from synchrotron powder data by combination of
 a genetic algorithm and the maximum entropy method
;
_journal_coeditor_code           DB5036
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              292
_journal_page_last               301
_journal_volume                  41
_journal_year                    2008
_chemical_formula_moiety         'C25 H32 O8, C25 H32 O8'
_chemical_formula_sum            'C50 H64 O16'
_chemical_formula_weight         920.20
_chemical_name_common            'prednisolone succinate'
_chemical_name_systematic
' 11\b,17-dihydroxypregna-1,4-diene-3,20-dione-21-succinate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.9412(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   20.9107(3)
_cell_length_b                   9.0536(2)
_cell_length_c                   24.2008(4)
_cell_measurement_temperature    100
_cell_volume                     4525.95(14)
_computing_cell_refinement       'SP (Nishibori et al., 2007)'
_computing_molecular_graphics    'PyMOL (DeLano, 2002)'
_computing_structure_refinement  'SP (Nishibori et al., 2007)'
_computing_structure_solution    'GAIA (Nishibori et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'imaging plate'
_diffrn_detector_type            'FUJIFILM BAS-MS2040'
_diffrn_measurement_device_type  'large Debye-Scherrer camera'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00140
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL02B2'
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.352
_pd_char_colour                  white
_pd_instr_location
' large Debye-Scherrer camera, BL02B2, SPring-8 (Japan)'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        74.5
_pd_meas_2theta_range_min        3.
_pd_meas_number_of_points        7151
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        60.000
_pd_proc_2theta_range_min        3.000
_pd_proc_info_data_reduction     none
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'split Pearson VII'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split Pearson VII'
_pd_proc_ls_prof_R_factor        0.0092
_pd_proc_ls_prof_wR_expected     0.0029
_pd_proc_ls_prof_wR_factor       0.0133
_pd_proc_wavelength              1.00140
_pd_spec_mounting                ' Lindemann glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              3
_pd_spec_size_equat              0.4
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     205
_refine_ls_number_restraints     250
_refine_ls_R_I_factor            0.0381
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    db5036.cif
_[local]_cod_data_source_block   100K
_[local]_cod_cif_authors_sg_H-M  'I 2'
_cod_original_cell_volume        4526.0(2)
_cod_database_code               2300195
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 +X+1/2,+Y+1/2,+Z+1/2
4 -X+1/2,+Y+1/2,-Z+1/2
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_symmetry_multiplicity
_atom_site_calc_flag
1C1 C 0.4203(1) 0.4317 0.4552(1) 0.032(2) Uiso 1.00 1 d
1H1 H 0.4116(1) 0.4746 0.4955(1) 0.04(2) Uiso 1.00 1 d
1C2 C 0.3831(1) 0.2966(2) 0.4321(1) 0.032(2) Uiso 1.00 1 d
1C3 C 0.3939(1) 0.2167(2) 0.5376(1) 0.032(2) Uiso 1.00 1 d
1H3 H 0.4364(1) 0.2846(2) 0.5513(1) 0.04(2) Uiso 1.00 1 d
1C4 C 0.3943(1) 0.0862(3) 0.5785(1) 0.032(2) Uiso 1.00 1 d
1H4A H 0.4438(1) 0.0473(3) 0.5828(1) 0.04(2) Uiso 1.00 1 d
1H4B H 0.3812(1) 0.1231(3) 0.6178(1) 0.04(2) Uiso 1.00 1 d
1C5 C 0.3505(1) -0.0447(2) 0.5569(1) 0.032(2) Uiso 1.00 1 d
1C6 C 0.3655(1) -0.0917(2) 0.4979(1) 0.032(2) Uiso 1.00 1 d
1H6 H 0.4163(1) -0.1100(2) 0.4961(1) 0.04(2) Uiso 1.00 1 d
1C7 C 0.3267(1) -0.2376(3) 0.4850(1) 0.032(2) Uiso 1.00 1 d
1H7A H 0.2772(1) -0.2201(3) 0.4654(1) 0.04(2) Uiso 1.00 1 d
1H7B H 0.3474(1) -0.3063(3) 0.4556(1) 0.04(2) Uiso 1.00 1 d
1C8 C 0.3312(1) -0.3144(2) 0.5434(1) 0.032(2) Uiso 1.00 1 d
1H8A H 0.2811(1) -0.3084(2) 0.5500(1) 0.04(2) Uiso 1.00 1 d
1H8B H 0.3449(1) -0.4301(2) 0.5473(1) 0.04(2) Uiso 1.00 1 d
1C9 C 0.3633(1) -0.1972(2) 0.5878(1) 0.032(2) Uiso 1.00 1 d
1C10 C 0.2776(1) 0.0004(2) 0.5539(1) 0.032(2) Uiso 1.00 1 d
1H10A H 0.2654(1) 0.0950(2) 0.5264(1) 0.04(2) Uiso 1.00 1 d
1H10B H 0.2473(1) -0.0935(2) 0.5387(1) 0.04(2) Uiso 1.00 1 d
1H10C H 0.2693(1) 0.0285(2) 0.5957(1) 0.04(2) Uiso 1.00 1 d
1C11 C 0.3110(1) 0.3437(2) 0.4164(1) 0.032(2) Uiso 1.00 1 d
1H11A H 0.3044(1) 0.4043(2) 0.3794(1) 0.04(2) Uiso 1.00 1 d
1H11B H 0.2787(1) 0.2545(2) 0.4116(1) 0.04(2) Uiso 1.00 1 d
1H11C H 0.3000(1) 0.4107(2) 0.4485(1) 0.04(2) Uiso 1.00 1 d
1C12 C 0.4598(2) 0.5085(4) 0.4283(2) 0.032(2) Uiso 1.00 1 d
1H12 H 0.4827(2) 0.6090(4) 0.4468(2) 0.04(2) Uiso 1.00 1 d
1C13 C 0.3353(1) -0.1955(4) 0.6413(1) 0.032(2) Uiso 1.00 1 d
1C14 C 0.3819(1) -0.1525(2) 0.6949(1) 0.032(2) Uiso 1.00 1 d
1H14A H 0.4132(1) -0.2372(2) 0.7067(1) 0.04(2) Uiso 1.00 1 d
1H14B H 0.4081(1) -0.0604(2) 0.6881(1) 0.04(2) Uiso 1.00 1 d
1C15 C 0.4803(2) 0.4475(4) 0.3757(2) 0.032(2) Uiso 1.00 1 d
1C16 C 0.4501(2) 0.3078(5) 0.3552(2) 0.032(2) Uiso 1.00 1 d
1H16 H 0.4645(2) 0.2600(5) 0.3176(2) 0.04(2) Uiso 1.00 1 d
1C17 C 0.4034(1) 0.2415(3) 0.3776(1) 0.032(2) Uiso 1.00 1 d
1C18 C 0.3699(1) 0.1041(3) 0.3540(1) 0.032(2) Uiso 1.00 1 d
1H18A H 0.3192(1) 0.1269(3) 0.3389(1) 0.04(2) Uiso 1.00 1 d
1H18B H 0.3945(1) 0.0638(3) 0.3205(1) 0.04(2) Uiso 1.00 1 d
1C19 C 0.3723(1) -0.0195(2) 0.3990(1) 0.032(2) Uiso 1.00 1 d
1H19A H 0.3368(1) -0.1039(2) 0.3835(1) 0.04(2) Uiso 1.00 1 d
1H19B H 0.4223(1) -0.0570(2) 0.4064(1) 0.04(2) Uiso 1.00 1 d
1C20 C 0.3526(1) 0.0340(2) 0.4550(1) 0.032(2) Uiso 1.00 1 d
1H20 H 0.3018(1) 0.0645(2) 0.4463(1) 0.04(2) Uiso 1.00 1 d
1C21 C 0.3946(1) 0.1697(2) 0.4763(1) 0.032(2) Uiso 1.00 1 d
1H21 H 0.4450(1) 0.1356(2) 0.4797(1) 0.04(2) Uiso 1.00 1 d
1C22 C 0.3100(2) -0.0013(3) 0.7377(1) 0.032(2) Uiso 1.00 1 d
1C23 C 0.2636(1) 0.0011(2) 0.7793(1) 0.032(2) Uiso 1.00 1 d
1H23A H 0.2798(1) -0.0756(2) 0.8058(1) 0.04(2) Uiso 1.00 1 d
1H23B H 0.2634(1) 0.0962(2) 0.7992(1) 0.04(2) Uiso 1.00 1 d
1C24 C 0.2006(1) -0.0727(2) 0.7568(1) 0.032(2) Uiso 1.00 1 d
1H24A H 0.1833(1) 0.0074(2) 0.7311(1) 0.04(2) Uiso 1.00 1 d
1H24B H 0.1991(1) -0.1694(2) 0.7368(1) 0.04(2) Uiso 1.00 1 d
1C25 C 0.1549(1) -0.0782(7) 0.7989(1) 0.032(2) Uiso 1.00 1 d
1O26 O 0.3390(2) 0.3040(4) 0.5417(1) 0.025(1) Uiso 1.00 1 d
1H26 H 0.3412(2) 0.3385(4) 0.5795(1) 0.04(2) Uiso 1.00 1 d
1O27 O 0.4336(1) -0.2158(2) 0.6021(1) 0.025(1) Uiso 1.00 1 d
1H27 H 0.4387(1) -0.3163(2) 0.6141(1) 0.04(2) Uiso 1.00 1 d
1O28 O 0.2785(1) -0.2257(5) 0.6410(1) 0.025(1) Uiso 1.00 1 d
1O29 O 0.3445(1) -0.1321(3) 0.7397(1) 0.025(1) Uiso 1.00 1 d
1O30 O 0.5241(2) 0.5060(4) 0.3553(2) 0.025(1) Uiso 1.00 1 d
1O31 O 0.3143(2) 0.0952(4) 0.7039(2) 0.025(1) Uiso 1.00 1 d
1O32 O 0.1727(2) -0.0792(5) 0.8502(1) 0.025(1) Uiso 1.00 1 d
1O33 O 0.0931(1) -0.0747(5) 0.7736(1) 0.025(1) Uiso 1.00 1 d
1H33 H 0.0673(1) -0.0507(5) 0.7943(1) 0.04(2) Uiso 1.00 1 d
2C1 C -0.0707(1) 0.0778(3) 0.4449(1) 0.032(2) Uiso 1.00 1 d
2H1 H -0.0342(1) 0.0321(3) 0.4221(1) 0.04(2) Uiso 1.00 1 d
2C2 C -0.1035(1) 0.2205(2) 0.4240(1) 0.032(2) Uiso 1.00 1 d
2C3 C 0.0076(1) 0.2897(2) 0.3931(1) 0.032(2) Uiso 1.00 1 d
2H3 H 0.0342(1) 0.2142(2) 0.4234(1) 0.04(2) Uiso 1.00 1 d
2C4 C 0.0562(1) 0.4165(3) 0.3920(1) 0.032(2) Uiso 1.00 1 d
2H4A H 0.0721(1) 0.4533(3) 0.4345(1) 0.04(2) Uiso 1.00 1 d
2H4B H 0.0955(1) 0.3752(3) 0.3722(1) 0.04(2) Uiso 1.00 1 d
2C5 C 0.0260(1) 0.5502(2) 0.3592(1) 0.032(2) Uiso 1.00 1 d
2C6 C -0.0331(1) 0.6040(2) 0.3858(1) 0.032(2) Uiso 1.00 1 d
2H6 H -0.0240(1) 0.6211(2) 0.4306(1) 0.04(2) Uiso 1.00 1 d
2C7 C -0.0524(1) 0.7535(3) 0.3558(1) 0.032(2) Uiso 1.00 1 d
2H7A H -0.0846(1) 0.7401(3) 0.3165(1) 0.04(2) Uiso 1.00 1 d
2H7B H -0.0787(1) 0.8253(3) 0.3802(1) 0.04(2) Uiso 1.00 1 d
2C8 C 0.0135(1) 0.8213(2) 0.3453(1) 0.032(2) Uiso 1.00 1 d
2H8A H 0.0103(1) 0.8252(2) 0.3002(1) 0.04(2) Uiso 1.00 1 d
2H8B H 0.0249(1) 0.9329(2) 0.3602(1) 0.04(2) Uiso 1.00 1 d
2C9 C 0.0662(1) 0.6993(2) 0.3643(1) 0.032(2) Uiso 1.00 1 d
2C10 C 0.0039(1) 0.5071(2) 0.2956(1) 0.032(2) Uiso 1.00 1 d
2H10A H -0.0308(1) 0.4165(2) 0.2904(1) 0.04(2) Uiso 1.00 1 d
2H10B H -0.0169(1) 0.6039(2) 0.2727(1) 0.04(2) Uiso 1.00 1 d
2H10C H 0.0473(1) 0.4740(2) 0.2796(1) 0.04(2) Uiso 1.00 1 d
2C11 C -0.1494(1) 0.1837(2) 0.3687(1) 0.032(2) Uiso 1.00 1 d
2H11A H -0.1971(1) 0.2099(2) 0.3721(1) 0.04(2) Uiso 1.00 1 d
2H11B H -0.1372(1) 0.2385(2) 0.3337(1) 0.04(2) Uiso 1.00 1 d
2H11C H -0.1462(1) 0.0705(2) 0.3623(1) 0.04(2) Uiso 1.00 1 d
2C12 C -0.0859(2) -0.0006(3) 0.4872(2) 0.032(2) Uiso 1.00 1 d
2H12 H -0.0634(2) -0.1079(3) 0.4970(2) 0.04(2) Uiso 1.00 1 d
2C13 C 0.1193(1) 0.6911(4) 0.3295(1) 0.032(2) Uiso 1.00 1 d
2C14 C 0.1878(1) 0.6580(2) 0.3613(1) 0.032(2) Uiso 1.00 1 d
2H14A H 0.2071(1) 0.7481(2) 0.3831(1) 0.04(2) Uiso 1.00 1 d
2H14B H 0.1864(1) 0.5721(2) 0.3886(1) 0.04(2) Uiso 1.00 1 d
2C15 C -0.1272(2) 0.0652(3) 0.5258(2) 0.032(2) Uiso 1.00 1 d
2C16 C -0.1584(2) 0.2056(4) 0.5079(2) 0.032(2) Uiso 1.00 1 d
2H16 H -0.1900(2) 0.2546(4) 0.5349(2) 0.04(2) Uiso 1.00 1 d
2C17 C -0.1475(1) 0.2809(3) 0.4630(1) 0.032(2) Uiso 1.00 1 d
2C18 C -0.1822(1) 0.4218(3) 0.4440(1) 0.032(2) Uiso 1.00 1 d
2H18A H -0.2184(1) 0.3999(3) 0.4077(1) 0.04(2) Uiso 1.00 1 d
2H18B H -0.2041(1) 0.4657(3) 0.4785(1) 0.04(2) Uiso 1.00 1 d
2C19 C -0.1350(1) 0.5403(2) 0.4264(1) 0.032(2) Uiso 1.00 1 d
2H19A H -0.1637(1) 0.6259(2) 0.4025(1) 0.04(2) Uiso 1.00 1 d
2H19B H -0.1063(1) 0.5776(2) 0.4652(1) 0.04(2) Uiso 1.00 1 d
2C20 C -0.0841(1) 0.4866(2) 0.3909(1) 0.032(2) Uiso 1.00 1 d
2H20 H -0.1096(1) 0.4659(2) 0.3489(1) 0.04(2) Uiso 1.00 1 d
2C21 C -0.0523(1) 0.3441(2) 0.4172(1) 0.032(2) Uiso 1.00 1 d
2H21 H -0.0292(1) 0.3772(2) 0.4587(1) 0.04(2) Uiso 1.00 1 d
2C22 C 0.2252(2) 0.4852(3) 0.2996(2) 0.032(2) Uiso 1.00 1 d
2C23 C 0.2717(1) 0.4569(3) 0.2577(1) 0.032(2) Uiso 1.00 1 d
2H23A H 0.3028(1) 0.3904(3) 0.2788(1) 0.04(2) Uiso 1.00 1 d
2H23B H 0.2517(1) 0.4079(3) 0.2229(1) 0.04(2) Uiso 1.00 1 d
2C24 C 0.3193(1) 0.5824(3) 0.2540(1) 0.032(2) Uiso 1.00 1 d
2H24A H 0.2861(1) 0.6586(3) 0.2427(1) 0.04(2) Uiso 1.00 1 d
2H24B H 0.3502(1) 0.6147(3) 0.2874(1) 0.04(2) Uiso 1.00 1 d
2C25 C 0.3520(1) 0.5726(6) 0.2026(1) 0.032(2) Uiso 1.00 1 d
2O26 O -0.0118(1) 0.2126(4) 0.3427(2) 0.025(1) Uiso 1.00 1 d
2H26 H 0.0264(1) 0.1733(4) 0.3304(2) 0.04(2) Uiso 1.00 1 d
2O27 O 0.0966(1) 0.7180(2) 0.4229(1) 0.025(1) Uiso 1.00 1 d
2H27 H 0.1130(1) 0.8167(2) 0.4252(1) 0.04(2) Uiso 1.00 1 d
2O28 O 0.1081(1) 0.7201(5) 0.2791(1) 0.025(1) Uiso 1.00 1 d
2O29 O 0.2299(1) 0.6264(3) 0.3207(1) 0.025(1) Uiso 1.00 1 d
2O30 O -0.1429(2) -0.0089(4) 0.5638(2) 0.025(1) Uiso 1.00 1 d
2O31 O 0.1813(2) 0.4043(4) 0.3060(2) 0.025(1) Uiso 1.00 1 d
2O32 O 0.4105(1) 0.5947(5) 0.2033(2) 0.025(1) Uiso 1.00 1 d
2O33 O 0.3087(1) 0.5502(5) 0.1563(1) 0.025(1) Uiso 1.00 1 d
2H33 H 0.3263(1) 0.5311(5) 0.1291(1) 0.04(2) Uiso 1.00 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0064 0.0035 'International Tables for Crystallography Vol. C'
H 0.0000 0.0000 'International Tables for Crystallography Vol. C'
O 0.0197 0.0128 'International Tables for Crystallography Vol. C'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
1H1 1C1 1C12 117.1(5)
1H1 1C1 1C2 118.2(5)
1C12 1C1 1C2 124.6(5)
1H6 1C6 1C20 99.1(5)
1H6 1C6 1C7 110.3(5)
1H6 1C6 1C5 114.4(4)
1C20 1C6 1C7 117.6(4)
1C20 1C6 1C5 112.0(4)
1C7 1C6 1C5 103.9(4)
1C1 1C2 1C17 112.8(5)
1C1 1C2 1C11 107.0(4)
1C1 1C2 1C21 109.1(4)
1C17 1C2 1C11 105.5(4)
1C17 1C2 1C21 108.4(5)
1C11 1C2 1C21 114.2(4)
1H3 1C3 1O26 107.3(6)
1H3 1C3 1C4 108.4(5)
1H3 1C3 1C21 108.6(5)
1O26 1C3 1C4 107.9(5)
1O26 1C3 1C21 110.5(4)
1C4 1C3 1C21 114.0(3)
1C4 1C5 1C6 109.0(4)
1C4 1C5 1C10 109.8(4)
1C4 1C5 1C9 117.7(4)
1C6 1C5 1C10 111.1(3)
1C6 1C5 1C9 98.7(4)
1C10 1C5 1C9 110.0(6)
1H4B 1C4 1H4A 112.5(7)
1H4B 1C4 1C5 108.5(6)
1H4B 1C4 1C3 110.6(5)
1H4A 1C4 1C5 107.0(5)
1H4A 1C4 1C3 102.8(6)
1C5 1C4 1C3 115.4(6)
2H8A 2C8 2H8B 106.3(9)
2H8A 2C8 2C7 104.9(8)
2H8A 2C8 2C9 104.3(6)
2H8B 2C8 2C7 117.7(6)
2H8B 2C8 2C9 116.6(5)
2C7 2C8 2C9 105.7(5)
1H19B 1C19 1H19A 115.1(6)
1H19B 1C19 1C20 109.2(5)
1H19B 1C19 1C18 105.5(6)
1H19A 1C19 1C20 105.1(5)
1H19A 1C19 1C18 108.5(5)
1C20 1C19 1C18 113.7(4)
1H14A 1C14 1H14B 108.8(5)
1H14A 1C14 1O29 106.5(8)
1H14A 1C14 1C13 109.8(6)
1H14B 1C14 1O29 112.5(6)
1H14B 1C14 1C13 110.7(6)
1O29 1C14 1C13 108.5(5)
1H24A 1C24 1H24B 111.1(6)
1H24A 1C24 1C25 104.1(8)
1H24A 1C24 1C23 96.7(8)
1H24B 1C24 1C25 108.9(9)
1H24B 1C24 1C23 121.6(7)
1C25 1C24 1C23 112.5(6)
2H4B 2C4 2H4A 112.6(6)
2H4B 2C4 2C5 108.9(7)
2H4B 2C4 2C3 107.5(6)
2H4A 2C4 2C5 106.9(6)
2H4A 2C4 2C3 108.7(7)
2C5 2C4 2C3 112.3(5)
2C16 2C17 2C18 123.3(8)
2C16 2C17 2C2 121.3(8)
2C18 2C17 2C2 115.2(5)
2H18A 2C18 2H18B 111.4(6)
2H18A 2C18 2C17 109.6(5)
2H18A 2C18 2C19 107.2(5)
2H18B 2C18 2C17 108.4(5)
2H18B 2C18 2C19 108.5(5)
2C17 2C18 2C19 111.8(4)
1H7A 1C7 1H7B 104.3(6)
1H7A 1C7 1C6 113.4(4)
1H7A 1C7 1C8 112.3(5)
1H7B 1C7 1C6 111.7(5)
1H7B 1C7 1C8 111.3(6)
1C6 1C7 1C8 104.0(4)
2H12 2C12 2C1 120.0(9)
2H12 2C12 2C15 119.4(8)
2C1 2C12 2C15 120.2(6)
2O27 2C9 2C13 107.4(5)
2O27 2C9 2C8 112.2(4)
2O27 2C9 2C5 108.6(4)
2C13 2C9 2C8 114.6(5)
2C13 2C9 2C5 110.2(5)
2C8 2C9 2C5 103.6(3)
1O30 1C15 1C16 123.0(8)
1O30 1C15 1C12 120.6(7)
1C16 1C15 1C12 116.1(7)
1H11C 1C11 1H11A 108.7(6)
1H11C 1C11 1H11B 109(1)
1H11C 1C11 1C2 107.3(7)
1H11A 1C11 1H11B 108.3(6)
1H11A 1C11 1C2 110.4(5)
1H11B 1C11 1C2 113.5(5)
1H20 1C20 1C6 112.5(5)
1H20 1C20 1C21 110.4(6)
1H20 1C20 1C19 107.1(7)
1C6 1C20 1C21 109.4(6)
1C6 1C20 1C19 108.4(5)
1C21 1C20 1C19 108.9(4)
1H16 1C16 1C17 118.4(8)
1H16 1C16 1C15 117.7(9)
1C17 1C16 1C15 123.7(7)
1O32 1C25 1O33 125.2(6)
1O32 1C25 1C24 123.7(5)
1O33 1C25 1C24 111.0(4)
2C4 2C5 2C6 108.8(4)
2C4 2C5 2C10 110.1(4)
2C4 2C5 2C9 117.5(4)
2C6 2C5 2C10 110.5(5)
2C6 2C5 2C9 98.4(4)
2C10 2C5 2C9 110.9(4)
2O28 2C13 2C9 120.1(6)
2O28 2C13 2C14 123.5(6)
2C9 2C13 2C14 116.2(4)
2H10C 2C10 2H10A 109.3(6)
2H10C 2C10 2H10B 109.3(8)
2H10C 2C10 2C5 106.4(5)
2H10A 2C10 2H10B 109.9(6)
2H10A 2C10 2C5 112.7(5)
2H10B 2C10 2C5 109.1(5)
1H8A 1C8 1H8B 106.4(8)
1H8A 1C8 1C7 100.8(6)
1H8A 1C8 1C9 100.5(7)
1H8B 1C8 1C7 119.0(8)
1H8B 1C8 1C9 120.6(7)
1C7 1C8 1C9 105.9(6)
1H21 1C21 1C3 99.0(5)
1H21 1C21 1C20 106.9(2)
1H21 1C21 1C2 107.8(3)
1C3 1C21 1C20 116.6(2)
1C3 1C21 1C2 115.5(2)
1C20 1C21 1C2 109.7(2)
2H19B 2C19 2H19A 115.1(3)
2H19B 2C19 2C20 104.1(3)
2H19B 2C19 2C18 105.4(3)
2H19A 2C19 2C20 107.4(3)
2H19A 2C19 2C18 108.2(3)
2C20 2C19 2C18 117.0(3)
2H14A 2C14 2H14B 108.8(3)
2H14A 2C14 2O29 106.0(4)
2H14A 2C14 2C13 111.3(3)
2H14B 2C14 2O29 111.7(4)
2H14B 2C14 2C13 110.6(3)
2O29 2C14 2C13 108.4(3)
2H6 2C6 2C20 92.1(2)
2H6 2C6 2C5 115.6(2)
2H6 2C6 2C7 109.6(2)
2C20 2C6 2C5 115.1(2)
2C20 2C6 2C7 120.6(2)
2C5 2C6 2C7 104.1(2)
2H1 2C1 2C12 117.3(5)
2H1 2C1 2C2 118.2(3)
2C12 2C1 2C2 124.4(4)
1C16 1C17 1C18 123.3(4)
1C16 1C17 1C2 121.5(4)
1C18 1C17 1C2 115.1(2)
1H12 1C12 1C1 120.2(4)
1H12 1C12 1C15 119.2(6)
1C1 1C12 1C15 120.2(3)
1H18A 1C18 1H18B 111.3(3)
1H18A 1C18 1C17 110.1(3)
1H18A 1C18 1C19 107.2(3)
1H18B 1C18 1C17 108.4(3)
1H18B 1C18 1C19 108.2(3)
1C17 1C18 1C19 111.6(3)
2H7A 2C7 2H7B 104.3(3)
2H7A 2C7 2C6 113.1(2)
2H7A 2C7 2C8 110.2(3)
2H7B 2C7 2C6 112.5(3)
2H7B 2C7 2C8 112.8(3)
2C6 2C7 2C8 104.2(2)
1O31 1C22 1O29 123.3(5)
1O31 1C22 1C23 124.4(4)
1O29 1C22 1C23 112.1(3)
2H11C 2C11 2H11A 108.7(3)
2H11C 2C11 2H11B 108.6(4)
2H11C 2C11 2C2 107.0(3)
2H11A 2C11 2H11B 108.3(3)
2H11A 2C11 2C2 110.6(3)
2H11B 2C11 2C2 113.5(3)
1H23A 1C23 1H23B 109.2(3)
1H23A 1C23 1C22 103.8(4)
1H23A 1C23 1C24 96.7(3)
1H23B 1C23 1C22 113.0(4)
1H23B 1C23 1C24 119.6(3)
1C22 1C23 1C24 111.9(3)
2C1 2C2 2C17 112.8(3)
2C1 2C2 2C11 106.9(3)
2C1 2C2 2C21 111.2(3)
2C17 2C2 2C11 105.1(3)
2C17 2C2 2C21 107.3(3)
2C11 2C2 2C21 113.5(2)
2O30 2C15 2C16 122.6(6)
2O30 2C15 2C12 120.1(5)
2C16 2C15 2C12 115.8(5)
2H20 2C20 2C6 107.1(3)
2H20 2C20 2C21 111.0(2)
2H20 2C20 2C19 107.1(3)
2C6 2C20 2C21 110.7(2)
2C6 2C20 2C19 112.0(2)
2C21 2C20 2C19 108.9(2)
1O27 1C9 1C13 107.9(3)
1O27 1C9 1C5 107.6(2)
1O27 1C9 1C8 112.8(2)
1C13 1C9 1C5 110.0(3)
1C13 1C9 1C8 114.3(3)
1C5 1C9 1C8 104.0(2)
1O28 1C13 1C9 120.1(3)
1O28 1C13 1C14 123.4(3)
1C9 1C13 1C14 116.5(2)
2H3 2C3 2O26 108.6(4)
2H3 2C3 2C4 102.2(3)
2H3 2C3 2C21 107.9(3)
2O26 2C3 2C4 117.2(3)
2O26 2C3 2C21 110.0(3)
2C4 2C3 2C21 110.3(2)
1H10C 1C10 1H10B 109.3(3)
1H10C 1C10 1H10A 109.2(3)
1H10C 1C10 1C5 108.3(2)
1H10B 1C10 1H10A 109.8(3)
1H10B 1C10 1C5 108.8(3)
1H10A 1C10 1C5 111.4(3)
2H16 2C16 2C17 118.3(5)
2H16 2C16 2C15 117.4(5)
2C17 2C16 2C15 124.1(4)
2H21 2C21 2C3 99.5(3)
2H21 2C21 2C20 104.6(2)
2H21 2C21 2C2 108.1(3)
2C3 2C21 2C20 115.8(2)
2C3 2C21 2C2 114.7(2)
2C20 2C21 2C2 112.4(2)
2O31 2C22 2O29 122.0(5)
2O31 2C22 2C23 123.9(4)
2O29 2C22 2C23 112.7(3)
2H23A 2C23 2H23B 109.3(4)
2H23A 2C23 2C24 95.8(4)
2H23A 2C23 2C22 101.5(4)
2H23B 2C23 2C24 118.6(3)
2H23B 2C23 2C22 114.4(4)
2C24 2C23 2C22 113.7(3)
2H24A 2C24 2H24B 111.1(4)
2H24A 2C24 2C25 101.7(4)
2H24A 2C24 2C23 95.7(4)
2H24B 2C24 2C25 111.4(4)
2H24B 2C24 2C23 121.2(3)
2C25 2C24 2C23 112.8(4)
2O32 2C25 2O33 124.9(4)
2O32 2C25 2C24 123.5(3)
2O33 2C25 2C24 111.4(3)
1C22 1O29 1C14 115.0(3)
1H33 1O33 1C25 114.1(5)
1H26 1O26 1C3 109.3(4)
1H27 1O27 1C9 104.0(3)
2H26 2O26 2C3 107.9(4)
2H27 2O27 2C9 105.2(3)
2C22 2O29 2C14 114.8(4)
2H33 2O33 2C25 111.9(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
1C1 1H1 1.090(5)
1C1 1C12 1.33(1)
1C1 1C2 1.510(5)
1C6 1H6 1.083(4)
1C6 1C20 1.535(6)
1C6 1C7 1.555(6)
1C2 1C17 1.531(7)
1C2 1C11 1.555(5)
1C2 1C21 1.562(5)
1C3 1H3 1.089(6)
1C3 1O26 1.410(8)
1C3 1C4 1.540(6)
1C3 1C21 1.547(5)
1C5 1C6 1.568(6)
1C5 1C10 1.569(5)
1C5 1C9 1.574(5)
1C4 1H4B 1.083(6)
1C4 1H4A 1.083(5)
1C4 1C5 1.539(6)
2C8 2H8A 1.085(5)
2C8 2H8B 1.087(5)
2C8 2C9 1.577(6)
1C19 1H19B 1.087(5)
1C19 1H19A 1.089(6)
1C19 1C20 1.554(7)
1C14 1H14A 1.020(6)
1C14 1H14B 1.025(7)
1C14 1O29 1.445(8)
1C24 1H24A 0.986(6)
1C24 1H24B 0.998(5)
1C24 1C25 1.503(7)
2C4 2H4B 1.082(7)
2C4 2H4A 1.084(6)
2C4 2C5 1.530(6)
2C17 2C18 1.503(7)
2C18 2H18A 1.085(6)
2C18 2H18B 1.088(7)
2C18 2C19 1.561(7)
1C7 1H7A 1.083(5)
1C7 1H7B 1.085(8)
1C7 1C8 1.564(7)
2C12 2H12 1.09(1)
2C12 2C15 1.49(1)
2C9 2O27 1.469(6)
2C9 2C13 1.497(6)
1C15 1O30 1.23(1)
1C15 1C16 1.47(1)
1C11 1H11C 1.039(7)
1C11 1H11A 1.042(5)
1C11 1H11B 1.048(6)
1C20 1H20 1.087(4)
1C20 1C21 1.551(6)
1C16 1H16 1.09(1)
1C16 1C17 1.33(1)
1C25 1O32 1.238(6)
1C25 1O33 1.341(6)
2C5 2C6 1.557(6)
2C5 2C10 1.584(5)
2C5 2C9 1.585(5)
2C13 2O28 1.235(7)
2C13 2C14 1.544(6)
2C10 2H10C 1.082(6)
2C10 2H10A 1.089(5)
2C10 2H10B 1.090(6)
1C8 1H8A 1.084(6)
1C8 1H8B 1.086(5)
1C8 1C9 1.583(7)
1C21 1H21 1.089(5)
2C19 2H19B 1.087(6)
2C19 2H19A 1.090(7)
2C19 2C20 1.548(7)
2C14 2H14A 1.021(6)
2C14 2H14B 1.024(6)
2C14 2O29 1.447(8)
2C6 2H6 1.082(4)
2C6 2C20 1.525(6)
2C6 2C7 1.560(6)
2C1 2H1 1.09(1)
2C1 2C12 1.32(1)
2C1 2C2 1.512(7)
1C17 1C18 1.497(7)
1C12 1H12 1.09(1)
1C12 1C15 1.51(1)
1C18 1H18A 1.086(5)
1C18 1H18B 1.088(7)
1C18 1C19 1.556(7)
2C7 2H7A 1.083(6)
2C7 2H7B 1.084(8)
2C7 2C8 1.565(7)
1C22 1O31 1.21(1)
1C22 1O29 1.383(8)
1C22 1C23 1.503(9)
2C11 2H11C 1.040(5)
2C11 2H11A 1.042(6)
2C11 2H11B 1.047(7)
1C23 1H23A 0.971(7)
1C23 1H23B 0.986(6)
1C23 1C24 1.503(7)
2C2 2C17 1.519(8)
2C2 2C11 1.557(6)
2C2 2C21 1.575(6)
2C15 2O30 1.22(1)
2C15 2C16 1.46(1)
2C20 2H20 1.088(5)
2C20 2C21 1.542(6)
1C9 1O27 1.469(5)
1C9 1C13 1.502(6)
1C13 1O28 1.217(8)
1C13 1C14 1.545(7)
2C3 2H3 1.089(6)
2C3 2O26 1.410(8)
2C3 2C4 1.535(6)
2C3 2C21 1.542(6)
1C10 1H10C 1.083(6)
1C10 1H10B 1.089(6)
1C10 1H10A 1.090(6)
2C16 2H16 1.09(2)
2C16 2C17 1.33(1)
2C21 2H21 1.087(5)
2C22 2O31 1.20(1)
2C22 2O29 1.374(8)
2C22 2C23 1.53(1)
2C23 2H23A 0.971(8)
2C23 2H23B 0.986(7)
2C23 2C24 1.523(8)
2C24 2H24A 0.987(7)
2C24 2H24B 0.998(7)
2C24 2C25 1.512(7)
2C25 2O32 1.238(8)
2C25 2O33 1.342(8)
1O33 1H33 0.82(1)
1O26 1H26 0.963(7)
1O27 1H27 0.956(6)
2O26 2H26 0.963(9)
2O27 2H27 0.956(6)
2O33 2H33 0.82(1)
loop_
_pd_block_diffractogram_id
2007-09-01T09:00|PS-100K-1|E._Nishibori|LDScamera.BL02B2.SPring-8
2007-09-01T09:00|PS-100K-2|E._Nishibori|LDScamera.BL02B2.SPring-8