#------------------------------------------------------------------------------
#$Date: 2021-04-08 12:54:15 +0300 (Thu, 08 Apr 2021) $
#$Revision: 263985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561582.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_1561582
loop_
_publ_author_name
'Wang, Xiqu'
'Jacobson, Allan J.'
_publ_section_title
;
 Hydrothermal crystal growth and Vernier structures of the metal
 benzenedicarboxylates MIL-47 and MIL-53 containing guest molecules of
 benzenecarboxylic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              230
_journal_page_last               235
_journal_paper_doi               10.1016/j.jssc.2015.08.014
_journal_volume                  236
_journal_year                    2016
_chemical_formula_sum            'C13.71 H6.86 O7.86 V'
_chemical_formula_weight         348.27
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.9140(8)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   23.903(2)
_cell_length_b                   17.1907(15)
_cell_length_c                   25.722(2)
_cell_measurement_temperature    296(2)
_cell_volume                     10164.3(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'narrow frame'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            64053
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         1.443
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             4900
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.344(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2798
_refine_ls_number_reflns         36260
_refine_ls_number_restraints     3874
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          1.103
_refine_ls_shift/su_mean         0.166
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0101P)²+9.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                7411
_reflns_number_total             36260
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2016-236-230.cif
_cod_data_source_block           VObdc
_cod_original_cell_volume        10164.2(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1561582
_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.
;
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 -0.4784(6) 0.4042(7) 0.4536(5) 0.017(3) Uani 1 1 d . U . . .
C2 C -0.4907(5) 0.3332(7) 0.4825(5) 0.017(3) Uani 1 1 d . U . . .
C3 C -0.4464(6) 0.2954(8) 0.5195(6) 0.031(4) Uani 1 1 d . U . . .
H3 H -0.4088 0.3154 0.5284 0.038 Uiso 1 1 calc R U . . .
C4 C -0.4583(6) 0.2272(8) 0.5431(6) 0.032(4) Uani 1 1 d . U . . .
H4 H -0.4283 0.2015 0.5679 0.038 Uiso 1 1 calc R U . . .
C5 C -0.5139(5) 0.1968(8) 0.5306(5) 0.020(3) Uani 1 1 d . U . . .
C6 C -0.5587(6) 0.2357(8) 0.4935(6) 0.036(4) Uani 1 1 d . U . . .
H6 H -0.5964 0.2160 0.4849 0.044 Uiso 1 1 calc R U . . .
C7 C -0.5472(6) 0.3024(8) 0.4698(6) 0.037(4) Uani 1 1 d . U . . .
H7 H -0.5772 0.3280 0.4450 0.045 Uiso 1 1 calc R U . . .
C8 C -0.5258(5) 0.1231(7) 0.5560(5) 0.014(2) Uani 1 1 d . U . . .
C9 C -0.2412(5) 0.1259(7) 0.6996(5) 0.014(2) Uani 1 1 d . U . . .
C10 C -0.2291(5) 0.2000(8) 0.6761(5) 0.022(3) Uani 1 1 d . U . . .
C11 C -0.1738(6) 0.2316(8) 0.6912(6) 0.033(4) Uani 1 1 d . U . . .
H11 H -0.1445 0.2074 0.7176 0.039 Uiso 1 1 calc R U . . .
C12 C -0.1624(6) 0.2985(9) 0.6672(6) 0.036(4) Uani 1 1 d . U . . .
H12 H -0.1250 0.3190 0.6774 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1920(5) 0.4052(7) 0.5989(5) 0.017(3) Uani 1 1 d . U . . .
C14 C -0.2609(6) 0.3038(9) 0.6125(6) 0.035(4) Uani 1 1 d . U . . .
H14 H -0.2902 0.3278 0.5859 0.042 Uiso 1 1 calc R U . . .
C15 C -0.2717(6) 0.2365(8) 0.6367(6) 0.032(4) Uani 1 1 d . U . . .
H15 H -0.3088 0.2151 0.6263 0.038 Uiso 1 1 calc R U . . .
C16 C -0.2045(5) 0.3358(7) 0.6287(5) 0.018(3) Uani 1 1 d . U . . .
C17 C -0.4193(6) 0.1086(7) 0.7342(5) 0.016(3) Uani 1 1 d . U . . .
C18 C -0.4261(5) 0.1800(7) 0.7662(5) 0.017(3) Uani 1 1 d . U . . .
C19 C -0.3763(5) 0.2150(8) 0.8010(5) 0.031(3) Uani 1 1 d . U . . .
H19 H -0.3400 0.1918 0.8067 0.038 Uiso 1 1 calc R U . . .
C20 C -0.3817(6) 0.2808(8) 0.8253(6) 0.036(4) Uani 1 1 d . U . . .
H20 H -0.3486 0.3050 0.8466 0.044 Uiso 1 1 calc R U . . .
C21 C -0.4356(5) 0.3149(7) 0.8198(5) 0.018(3) Uani 1 1 d . U . . .
C22 C -0.4840(6) 0.2790(9) 0.7883(6) 0.034(4) Uani 1 1 d . U . . .
H22 H -0.5205 0.3005 0.7855 0.041 Uiso 1 1 calc R U . . .
C23 C -0.4800(5) 0.2125(9) 0.7610(6) 0.035(4) Uani 1 1 d . U . . .
H23 H -0.5132 0.1892 0.7391 0.042 Uiso 1 1 calc R U . . .
C24 C -0.4416(6) 0.3886(8) 0.8484(5) 0.018(3) Uani 1 1 d . U . . .
C25 C -0.1333(5) 0.1081(7) 0.8784(5) 0.015(3) Uani 1 1 d . U . . .
C26 C -0.1404(5) 0.1782(7) 0.9100(5) 0.019(3) Uani 1 1 d . U . . .
C27 C -0.0923(6) 0.2092(8) 0.9479(6) 0.033(4) Uani 1 1 d . U . . .
H27 H -0.0566 0.1838 0.9551 0.040 Uiso 1 1 calc R U . . .
C28 C -0.0970(6) 0.2775(8) 0.9749(6) 0.038(4) Uani 1 1 d . U . . .
H28 H -0.0646 0.2985 0.9996 0.046 Uiso 1 1 calc R U . . .
C29 C -0.1504(5) 0.3140(8) 0.9647(5) 0.018(3) Uani 1 1 d . U . . .
C30 C -0.1999(6) 0.2828(8) 0.9277(5) 0.031(4) Uani 1 1 d . U . . .
H30 H -0.2359 0.3069 0.9217 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1936(6) 0.2144(8) 0.8999(6) 0.035(4) Uani 1 1 d . U . . .
H31 H -0.2256 0.1935 0.8746 0.043 Uiso 1 1 calc R U . . .
C32 C -0.1560(5) 0.3882(7) 0.9925(5) 0.016(3) Uani 1 1 d . U . . .
C33 C 0.0448(5) 0.1246(7) 0.8414(5) 0.014(2) Uani 1 1 d . U . . .
C34 C 0.0569(5) 0.1991(7) 0.8168(5) 0.020(3) Uani 1 1 d . U . . .
C35 C 0.1111(6) 0.2347(8) 0.8362(5) 0.033(4) Uani 1 1 d . U . . .
H35 H 0.1391 0.2136 0.8652 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1225(6) 0.3020(8) 0.8115(6) 0.035(4) Uani 1 1 d . U . . .
H36 H 0.1589 0.3253 0.8231 0.042 Uiso 1 1 calc R U . . .
C37 C 0.0803(5) 0.3347(8) 0.7699(5) 0.023(3) Uani 1 1 d . U . . .
C38 C 0.0262(6) 0.3007(8) 0.7507(6) 0.030(3) Uani 1 1 d . U . . .
H38 H -0.0018 0.3229 0.7221 0.036 Uiso 1 1 calc R U . . .
C39 C 0.0146(6) 0.2328(8) 0.7751(6) 0.032(4) Uani 1 1 d . U . . .
H39 H -0.0219 0.2098 0.7633 0.039 Uiso 1 1 calc R U . . .
C40 C 0.0938(6) 0.4056(7) 0.7409(5) 0.017(2) Uani 1 1 d . U . . .
C41 C 0.2955(6) 0.1095(7) 0.5898(5) 0.016(3) Uani 1 1 d . U . . .
C42 C 0.2886(5) 0.1812(7) 0.6211(5) 0.017(2) Uani 1 1 d . U . . .
C43 C 0.3358(6) 0.2120(8) 0.6574(6) 0.037(4) Uani 1 1 d . U . . .
H43 H 0.3715 0.1868 0.6637 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3323(6) 0.2797(8) 0.6852(6) 0.039(4) Uani 1 1 d . U . . .
H44 H 0.3647 0.3000 0.7103 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2780(5) 0.3166(7) 0.6744(5) 0.020(3) Uani 1 1 d . U . . .
C46 C 0.2308(6) 0.2839(8) 0.6397(6) 0.038(4) Uani 1 1 d . U . . .
H46 H 0.1947 0.3077 0.6346 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2342(6) 0.2165(8) 0.6114(6) 0.033(4) Uani 1 1 d . U . . .
H47 H 0.2015 0.1956 0.5870 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2728(6) 0.3902(7) 0.7040(5) 0.017(3) Uani 1 1 d . U . . .
C49 C 0.0139(5) 0.8883(7) 0.4372(5) 0.015(2) Uani 1 1 d . U . . .
C50 C 0.0092(5) 0.8139(7) 0.4657(5) 0.020(3) Uani 1 1 d . U . . .
C51 C 0.0539(6) 0.7838(8) 0.5030(6) 0.038(4) Uani 1 1 d . U . . .
H51 H 0.0896 0.8092 0.5109 0.045 Uiso 1 1 calc R U . . .
C52 C 0.0493(6) 0.7181(9) 0.5297(6) 0.041(4) Uani 1 1 d . U . . .
H52 H 0.0817 0.6991 0.5555 0.049 Uiso 1 1 calc R U . . .
C53 C -0.0021(5) 0.6786(7) 0.5196(5) 0.017(3) Uani 1 1 d . U . . .
C54 C -0.0496(6) 0.7074(8) 0.4795(5) 0.034(4) Uani 1 1 d . U . . .
H54 H -0.0846 0.6801 0.4706 0.041 Uiso 1 1 calc R U . . .
C55 C -0.0451(6) 0.7759(8) 0.4529(6) 0.040(4) Uani 1 1 d . U . . .
H55 H -0.0770 0.7963 0.4272 0.048 Uiso 1 1 calc R U . . .
C56 C -0.0100(6) 0.6085(7) 0.5511(5) 0.018(3) Uani 1 1 d . U . . .
C57 C 0.2986(6) 0.8889(7) 0.5789(5) 0.016(3) Uani 1 1 d . U . . .
C58 C 0.2939(5) 0.8138(7) 0.6065(5) 0.020(3) Uani 1 1 d . U . . .
C59 C 0.3426(6) 0.7794(8) 0.6409(6) 0.039(4) Uani 1 1 d . U . . .
H59 H 0.3790 0.8021 0.6461 0.046 Uiso 1 1 calc R U . . .
C60 C 0.3368(6) 0.7114(8) 0.6671(6) 0.037(4) Uani 1 1 d . U . . .
H60 H 0.3696 0.6877 0.6896 0.044 Uiso 1 1 calc R U . . .
C61 C 0.2817(6) 0.6774(8) 0.6603(5) 0.025(3) Uani 1 1 d . U . . .
C62 C 0.2346(6) 0.7110(8) 0.6271(6) 0.031(4) Uani 1 1 d . U . . .
H62 H 0.1982 0.6883 0.6224 0.038 Uiso 1 1 calc R U . . .
C63 C 0.2394(5) 0.7803(8) 0.5990(5) 0.027(3) Uani 1 1 d . U . . .
H63 H 0.2067 0.8030 0.5759 0.033 Uiso 1 1 calc R U . . .
C64 C 0.2767(6) 0.6077(7) 0.6933(5) 0.020(3) Uani 1 1 d . U . . .
C65 C 0.5852(5) 0.8897(7) 0.7249(5) 0.016(3) Uani 1 1 d . U . . .
C66 C 0.5796(3) 0.8160(4) 0.7527(3) 0.023(3) Uani 1 1 d G U . . .
C67 C 0.6283(3) 0.7818(5) 0.7876(4) 0.027(3) Uani 1 1 d G U . . .
H67 H 0.6648 0.8044 0.7927 0.032 Uiso 1 1 calc R U . . .
C68 C 0.6225(3) 0.7138(5) 0.8149(3) 0.032(4) Uani 1 1 d G U . . .
H68 H 0.6550 0.6909 0.8382 0.038 Uiso 1 1 calc R U . . .
C69 C 0.5680(3) 0.6800(5) 0.8072(3) 0.023(3) Uani 1 1 d G U . . .
C70 C 0.5193(3) 0.7142(5) 0.7723(3) 0.028(3) Uani 1 1 d G U . . .
H70 H 0.4829 0.6916 0.7672 0.034 Uiso 1 1 calc R U . . .
C71 C 0.5252(3) 0.7823(5) 0.7451(3) 0.028(3) Uani 1 1 d G U . . .
H71 H 0.4926 0.8052 0.7217 0.033 Uiso 1 1 calc R U . . .
C72 C 0.5625(6) 0.6098(7) 0.8383(5) 0.018(3) Uani 1 1 d . U . . .
C73 C -0.1298(6) 0.8890(7) 0.8662(5) 0.018(3) Uani 1 1 d . U . . .
C74 C -0.1343(5) 0.8156(8) 0.8947(5) 0.023(3) Uani 1 1 d . U . . .
C75 C -0.0870(6) 0.7863(8) 0.9346(5) 0.026(3) Uani 1 1 d . U . . .
H75 H -0.0514 0.8120 0.9431 0.032 Uiso 1 1 calc R U . . .
C76 C -0.0939(6) 0.7180(8) 0.9615(6) 0.029(3) Uani 1 1 d . U . . .
H76 H -0.0625 0.6980 0.9880 0.035 Uiso 1 1 calc R U . . .
C77 C -0.1474(5) 0.6792(8) 0.9490(5) 0.023(3) Uani 1 1 d . U . . .
C78 C -0.1932(6) 0.7094(8) 0.9114(6) 0.034(4) Uani 1 1 d . U . . .
H78 H -0.2290 0.6845 0.9036 0.041 Uiso 1 1 calc R U . . .
C79 C -0.1873(6) 0.7770(8) 0.8845(5) 0.028(3) Uani 1 1 d . U . . .
H79 H -0.2195 0.7971 0.8590 0.034 Uiso 1 1 calc R U . . .
C80 C -0.1522(6) 0.6093(7) 0.9814(5) 0.016(3) Uani 1 1 d . U . . .
C81 C 0.6205(6) 0.9038(7) 1.1174(5) 0.015(3) Uani 1 1 d . U . . .
C82 C 0.6333(5) 0.8331(7) 1.0908(5) 0.024(3) Uani 1 1 d . U . . .
C83 C 0.6887(6) 0.8024(8) 1.1045(6) 0.030(3) Uani 1 1 d . U . . .
H83 H 0.7185 0.8277 1.1298 0.036 Uiso 1 1 calc R U . . .
C84 C 0.7002(6) 0.7338(8) 1.0806(6) 0.030(3) Uani 1 1 d . U . . .
H84 H 0.7375 0.7126 1.0909 0.036 Uiso 1 1 calc R U . . .
C85 C 0.6574(5) 0.6975(7) 1.0422(5) 0.021(3) Uani 1 1 d . U . . .
C86 C 0.6009(6) 0.7289(8) 1.0268(6) 0.034(4) Uani 1 1 d . U . . .
H86 H 0.5712 0.7046 1.0008 0.040 Uiso 1 1 calc R U . . .
C87 C 0.5906(6) 0.7964(8) 1.0513(6) 0.038(4) Uani 1 1 d . U . . .
H87 H 0.5536 0.8182 1.0409 0.045 Uiso 1 1 calc R U . . .
C88 C 0.6675(6) 0.6241(7) 1.0161(5) 0.019(3) Uani 1 1 d . U . . .
C89 C 0.3344(5) 0.9043(7) 0.9725(5) 0.018(3) Uani 1 1 d . U . . .
C90 C 0.3478(6) 0.8341(8) 0.9447(5) 0.025(3) Uani 1 1 d . U . . .
C91 C 0.4032(6) 0.8067(9) 0.9571(6) 0.037(4) Uani 1 1 d . U . . .
H91 H 0.4329 0.8330 0.9818 0.045 Uiso 1 1 calc R U . . .
C92 C 0.4151(6) 0.7385(8) 0.9322(5) 0.034(3) Uani 1 1 d . U . . .
H92 H 0.4530 0.7198 0.9400 0.041 Uiso 1 1 calc R U . . .
C93 C 0.3711(5) 0.6994(7) 0.8964(5) 0.021(3) Uani 1 1 d . U . . .
C94 C 0.3146(6) 0.7291(8) 0.8831(6) 0.032(4) Uani 1 1 d . U . . .
H94 H 0.2846 0.7040 0.8579 0.039 Uiso 1 1 calc R U . . .
C95 C 0.3042(6) 0.7959(9) 0.9077(6) 0.036(4) Uani 1 1 d . U . . .
H95 H 0.2666 0.8158 0.8992 0.043 Uiso 1 1 calc R U . . .
C96 C 0.3831(5) 0.6247(7) 0.8711(5) 0.016(2) Uani 1 1 d . U . . .
C97 C 0.0493(5) 0.9052(7) 0.8302(5) 0.018(3) Uani 1 1 d . U . . .
C98 C 0.0625(5) 0.8350(7) 0.8013(5) 0.018(3) Uani 1 1 d . U . . .
C99 C 0.1174(6) 0.8016(8) 0.8186(6) 0.030(4) Uani 1 1 d . U . . .
H99 H 0.1464 0.8249 0.8458 0.037 Uiso 1 1 calc R U . . .
C100 C 0.1284(6) 0.7328(8) 0.7948(6) 0.032(3) Uani 1 1 d . U . . .
H100 H 0.1646 0.7089 0.8066 0.038 Uiso 1 1 calc R U . . .
C101 C 0.0852(6) 0.7001(7) 0.7533(5) 0.020(3) Uani 1 1 d . U . . .
C102 C 0.0317(6) 0.7353(8) 0.7350(6) 0.032(3) Uani 1 1 d . U . . .
H102 H 0.0036 0.7138 0.7062 0.038 Uiso 1 1 calc R U . . .
C103 C 0.0197(6) 0.8027(8) 0.7594(6) 0.035(4) Uani 1 1 d . U . . .
H103 H -0.0167 0.8260 0.7477 0.042 Uiso 1 1 calc R U . . .
C104 C 0.0972(6) 0.6245(7) 0.7276(5) 0.015(3) Uani 1 1 d . U . . .
C105 C -0.2371(6) 0.9042(7) 0.6893(5) 0.017(3) Uani 1 1 d . U . . .
C106 C -0.2238(5) 0.8332(7) 0.6618(5) 0.019(3) Uani 1 1 d . U . . .
C107 C -0.1687(6) 0.7987(8) 0.6786(6) 0.029(4) Uani 1 1 d . U . . .
H107 H -0.1396 0.8215 0.7060 0.035 Uiso 1 1 calc R U . . .
C108 C -0.1577(6) 0.7323(8) 0.6549(6) 0.032(4) Uani 1 1 d . U . . .
H108 H -0.1211 0.7093 0.6663 0.039 Uiso 1 1 calc R U . . .
C109 C -0.2014(5) 0.6977(7) 0.6131(5) 0.019(3) Uani 1 1 d . U . . .
C110 C -0.2548(6) 0.7318(8) 0.5968(6) 0.035(4) Uani 1 1 d . U . . .
H110 H -0.2837 0.7091 0.5692 0.042 Uiso 1 1 calc R U . . .
C111 C -0.2669(6) 0.7991(8) 0.6204(6) 0.032(4) Uani 1 1 d . U . . .
H111 H -0.3035 0.8218 0.6087 0.039 Uiso 1 1 calc R U . . .
C112 C -0.1885(5) 0.6241(7) 0.5884(5) 0.019(3) Uani 1 1 d . U . . .
O1 O -0.6765(3) 0.0110(5) 0.5030(3) 0.0160(18) Uani 1 1 d . U . . .
O2 O -0.5535(3) 0.0025(5) 0.6317(3) 0.0152(17) Uani 1 1 d . U . . .
O3 O -0.3911(3) 0.0113(5) 0.6468(3) 0.0133(16) Uani 1 1 d . U . . .
O4 O -0.2675(3) 0.0021(5) 0.7754(3) 0.0161(17) Uani 1 1 d . U . . .
O5 O -0.1056(3) 0.0119(5) 0.7891(3) 0.0147(17) Uani 1 1 d . U . . .
O6 O 0.0180(3) 0.0019(5) 0.9167(3) 0.0140(17) Uani 1 1 d . U . . .
O7 O -0.1800(3) 0.5113(5) 1.0689(3) 0.0141(17) Uani 1 1 d . U . . .
O8 O -0.1611(3) 0.5015(5) 0.5118(3) 0.0164(17) Uani 1 1 d . U . . .
O9 O -0.0374(3) 0.5122(5) 0.6396(3) 0.0158(17) Uani 1 1 d . U . . .
O10 O 0.1240(3) 0.5019(5) 0.6534(3) 0.0144(16) Uani 1 1 d . U . . .
O11 O 0.2488(3) 0.5116(5) 0.7817(3) 0.0160(17) Uani 1 1 d . U . . .
O12 O 0.4106(3) 0.5015(5) 0.7962(3) 0.0150(17) Uani 1 1 d . U . . .
O13 O 0.5340(3) 0.5109(5) 0.9261(3) 0.0151(16) Uani 1 1 d . U . . .
O14 O 0.6958(3) 0.5021(5) 0.9403(3) 0.0161(17) Uani 1 1 d . U . . .
O15 O -0.4274(3) 0.4315(5) 0.4700(3) 0.020(2) Uani 1 1 d . U . . .
O16 O -0.5185(3) 0.4292(5) 0.4155(3) 0.020(2) Uani 1 1 d . U . . .
O17 O -0.4844(4) 0.0952(5) 0.5929(4) 0.022(2) Uani 1 1 d . U . . .
O18 O -0.5763(4) 0.0959(5) 0.5392(3) 0.023(2) Uani 1 1 d . U . . .
O19 O -0.2904(3) 0.0966(5) 0.6835(3) 0.020(2) Uani 1 1 d . U . . .
O20 O -0.1995(3) 0.0958(5) 0.7372(3) 0.021(2) Uani 1 1 d . U . . .
O21 O -0.1405(4) 0.4323(5) 0.6143(3) 0.021(2) Uani 1 1 d . U . . .
O22 O -0.2328(4) 0.4312(5) 0.5608(3) 0.022(2) Uani 1 1 d . U . . .
O23 O -0.4648(4) 0.0823(5) 0.7014(3) 0.021(2) Uani 1 1 d . U . . .
O24 O -0.3682(4) 0.0830(5) 0.7428(3) 0.024(2) Uani 1 1 d . U . . .
O25 O -0.3964(3) 0.4177(5) 0.8798(3) 0.020(2) Uani 1 1 d . U . . .
O26 O -0.4924(4) 0.4175(5) 0.8394(3) 0.020(2) Uani 1 1 d . U . . .
O27 O -0.1780(3) 0.0807(5) 0.8457(3) 0.019(2) Uani 1 1 d . U . . .
O28 O -0.0821(3) 0.0824(5) 0.8848(3) 0.018(2) Uani 1 1 d . U . . .
O29 O -0.1110(3) 0.4161(5) 1.0238(3) 0.020(2) Uani 1 1 d . U . . .
O30 O -0.2077(3) 0.4179(5) 0.9818(3) 0.020(2) Uani 1 1 d . U . . .
O31 O -0.0047(4) 0.0963(5) 0.8250(3) 0.024(2) Uani 1 1 d . U . . .
O32 O 0.0868(4) 0.0961(5) 0.8788(3) 0.022(2) Uani 1 1 d . U . . .
O33 O 0.1449(4) 0.4310(5) 0.7552(3) 0.024(2) Uani 1 1 d . U . . .
O34 O 0.0532(3) 0.4321(5) 0.7030(3) 0.019(2) Uani 1 1 d . U . . .
O35 O 0.2512(4) 0.0829(5) 0.5577(3) 0.024(2) Uani 1 1 d . U . . .
O36 O 0.3466(4) 0.0818(5) 0.5989(3) 0.024(2) Uani 1 1 d . U . . .
O37 O 0.3176(4) 0.4177(5) 0.7355(3) 0.023(2) Uani 1 1 d . U . . .
O38 O 0.2211(4) 0.4175(5) 0.6951(3) 0.024(2) Uani 1 1 d . U . . .
O39 O -0.0322(4) 0.9164(5) 0.4052(3) 0.022(2) Uani 1 1 d . U . . .
O40 O 0.0640(4) 0.9177(5) 0.4461(3) 0.024(2) Uani 1 1 d . U . . .
O41 O 0.0356(4) 0.5800(5) 0.5831(3) 0.021(2) Uani 1 1 d . U . . .
O42 O -0.0603(4) 0.5829(5) 0.5444(4) 0.026(2) Uani 1 1 d . U . . .
O43 O 0.2543(4) 0.9171(5) 0.5487(4) 0.023(2) Uani 1 1 d . U . . .
O44 O 0.3500(4) 0.9169(5) 0.5887(3) 0.021(2) Uani 1 1 d . U . . .
O45 O 0.2244(4) 0.5825(5) 0.6854(3) 0.023(2) Uani 1 1 d . U . . .
O46 O 0.3208(4) 0.5814(5) 0.7250(3) 0.023(2) Uani 1 1 d . U . . .
O47 O 0.5392(3) 0.9184(5) 0.6935(3) 0.019(2) Uani 1 1 d . U . . .
O48 O 0.6354(4) 0.9181(5) 0.7334(3) 0.023(2) Uani 1 1 d . U . . .
O49 O 0.6074(3) 0.5829(5) 0.8716(3) 0.022(2) Uani 1 1 d . U . . .
O50 O 0.5119(4) 0.5816(5) 0.8298(3) 0.021(2) Uani 1 1 d . U . . .
O51 O -0.1748(3) 0.9173(5) 0.8356(3) 0.018(2) Uani 1 1 d . U . . .
O52 O -0.0782(4) 0.9177(5) 0.8764(3) 0.020(2) Uani 1 1 d . U . . .
O53 O -0.1070(4) 0.5820(5) 1.0136(3) 0.020(2) Uani 1 1 d . U . . .
O54 O -0.2043(4) 0.5830(5) 0.9725(3) 0.022(2) Uani 1 1 d . U . . .
O55 O 0.6609(4) 0.9307(5) 1.1560(3) 0.022(2) Uani 1 1 d . U . . .
O56 O 0.5692(4) 0.9319(5) 1.1015(3) 0.023(2) Uani 1 1 d . U . . .
O57 O 0.6282(4) 0.5952(5) 0.9803(4) 0.024(2) Uani 1 1 d . U . . .
O58 O 0.7200(4) 0.5961(5) 1.0331(3) 0.020(2) Uani 1 1 d . U . . .
O59 O 0.2840(4) 0.9321(5) 0.9583(3) 0.021(2) Uani 1 1 d . U . . .
O60 O 0.3757(3) 0.9303(5) 1.0115(3) 0.021(2) Uani 1 1 d . U . . .
O61 O 0.4343(4) 0.5970(5) 0.8886(3) 0.024(2) Uani 1 1 d . U . . .
O62 O 0.3415(4) 0.5960(5) 0.8344(3) 0.022(2) Uani 1 1 d . U . . .
O63 O -0.0027(3) 0.9313(5) 0.8147(3) 0.021(2) Uani 1 1 d . U . . .
O64 O 0.0898(4) 0.9326(5) 0.8676(3) 0.021(2) Uani 1 1 d . U . . .
O65 O 0.1486(4) 0.5965(5) 0.7463(3) 0.021(2) Uani 1 1 d . U . . .
O66 O 0.0570(4) 0.5970(5) 0.6922(3) 0.021(2) Uani 1 1 d . U . . .
O67 O -0.2875(4) 0.9317(5) 0.6736(3) 0.021(2) Uani 1 1 d . U . . .
O68 O -0.1956(4) 0.9310(5) 0.7275(3) 0.025(2) Uani 1 1 d . U . . .
O69 O -0.1385(4) 0.5958(5) 0.6039(3) 0.024(2) Uani 1 1 d . U . . .
O70 O -0.2297(3) 0.5950(5) 0.5514(3) 0.021(2) Uani 1 1 d . U . . .
V1 V -0.62194(8) 0.0074(2) 0.55586(7) 0.0110(4) Uani 1 1 d . U . . .
V2 V -0.48362(8) 0.0059(2) 0.64148(7) 0.0106(4) Uani 1 1 d . U . . .
V3 V -0.33651(8) 0.0077(2) 0.69943(8) 0.0112(4) Uani 1 1 d . U . . .
V4 V -0.19807(8) 0.0059(2) 0.78466(7) 0.0105(4) Uani 1 1 d . U . . .
V5 V -0.05110(9) 0.0077(2) 0.84171(7) 0.0102(4) Uani 1 1 d . U . . .
V6 V 0.08776(8) 0.0059(2) 0.92604(7) 0.0104(4) Uani 1 1 d . U . . .
V7 V -0.23491(8) 0.5076(2) 1.01598(7) 0.0103(4) Uani 1 1 d . U . . .
V8 V -0.23033(9) 0.5059(2) 0.50293(8) 0.0112(4) Uani 1 1 d . U . . .
V9 V -0.09225(9) 0.5076(2) 0.58722(8) 0.0126(5) Uani 1 1 d . U . . .
V10 V 0.05522(9) 0.5060(2) 0.64460(8) 0.0116(4) Uani 1 1 d . U . . .
V11 V 0.19350(8) 0.5078(2) 0.72912(8) 0.0115(5) Uani 1 1 d . U . . .
V12 V 0.34130(8) 0.5061(2) 0.78675(7) 0.0111(4) Uani 1 1 d . U . . .
V13 V 0.47951(8) 0.5077(2) 0.87252(7) 0.0111(4) Uani 1 1 d . U . . .
V14 V 0.62677(8) 0.5059(2) 0.93131(7) 0.0121(5) Uani 1 1 d . U . . .
O71 O 0.8644(4) 0.3671(7) 0.3223(5) 0.169(7) Uani 1 1 d D U . . .
O72 O 0.8494(4) 0.4713(7) 0.3688(5) 0.148(6) Uani 1 1 d D U . . .
O73 O 0.5692(4) 0.3688(8) 0.1782(5) 0.165(7) Uani 1 1 d D U . . .
O74 O 0.5548(4) 0.4749(7) 0.2236(5) 0.162(7) Uani 1 1 d D U . . .
C113 C 0.8324(3) 0.4204(7) 0.3322(5) 0.146(7) Uani 1 1 d D U . . .
C114 C 0.7677(3) 0.4199(5) 0.3010(4) 0.130(6) Uani 1 1 d DG U . . .
C115 C 0.7460(3) 0.3646(5) 0.2611(4) 0.151(8) Uani 1 1 d DG U . . .
H115 H 0.7708 0.3273 0.2534 0.181 Uiso 1 1 calc R U . . .
C116 C 0.6874(4) 0.3650(6) 0.2329(4) 0.150(8) Uani 1 1 d DG U . . .
H116 H 0.6729 0.3280 0.2062 0.180 Uiso 1 1 calc R U . . .
C117 C 0.6505(3) 0.4207(6) 0.2445(4) 0.127(6) Uani 1 1 d DG U . . .
C118 C 0.6721(3) 0.4760(5) 0.2844(4) 0.150(8) Uani 1 1 d DG U . . .
H118 H 0.6474 0.5133 0.2921 0.180 Uiso 1 1 calc R U . . .
C119 C 0.7307(3) 0.4756(5) 0.3126(4) 0.133(7) Uani 1 1 d DG U . . .
H119 H 0.7452 0.5127 0.3393 0.159 Uiso 1 1 calc R U . . .
C120 C 0.5859(4) 0.4221(8) 0.2127(6) 0.147(7) Uani 1 1 d D U . . .
O75 O 0.4477(4) 0.4735(6) 0.1733(4) 0.119(5) Uani 1 1 d D U . . .
O76 O 0.4638(4) 0.3721(6) 0.1249(5) 0.155(6) Uani 1 1 d D U . . .
O77 O 0.1539(4) 0.4721(6) 0.0254(4) 0.138(6) Uani 1 1 d D U . . .
O78 O 0.1700(4) 0.3703(7) -0.0231(4) 0.141(6) Uani 1 1 d D U . . .
C121 C 0.4309(3) 0.4228(7) 0.1368(5) 0.131(6) Uani 1 1 d D U . . .
C122 C 0.3661(3) 0.4207(5) 0.1059(4) 0.124(6) Uani 1 1 d DG U . . .
C123 C 0.3277(3) 0.4746(5) 0.1173(4) 0.131(6) Uani 1 1 d DG U . . .
H123 H 0.3409 0.5107 0.1449 0.157 Uiso 1 1 calc R U . . .
C124 C 0.2696(3) 0.4746(5) 0.0875(4) 0.133(7) Uani 1 1 d DG U . . .
H124 H 0.2440 0.5107 0.0951 0.159 Uiso 1 1 calc R U . . .
C125 C 0.2499(3) 0.4207(5) 0.0463(4) 0.123(6) Uani 1 1 d DG U . . .
C126 C 0.2883(3) 0.3668(5) 0.0349(4) 0.143(7) Uani 1 1 d DG U . . .
H126 H 0.2751 0.3307 0.0073 0.172 Uiso 1 1 calc R U . . .
C127 C 0.3463(3) 0.3668(5) 0.0647(4) 0.140(7) Uani 1 1 d DG U . . .
H127 H 0.3720 0.3307 0.0571 0.168 Uiso 1 1 calc R U . . .
C128 C 0.1861(3) 0.4218(7) 0.0123(5) 0.143(7) Uani 1 1 d D U . . .
O79 O 1.0642(4) 0.3694(7) 0.9261(5) 0.156(6) Uani 1 1 d D U . . .
O80 O 1.0474(4) 0.4744(7) 0.9709(4) 0.135(6) Uani 1 1 d D U . . .
O81 O 0.7712(4) 0.3674(8) 0.7758(5) 0.159(7) Uani 1 1 d D U . . .
O82 O 0.7544(4) 0.4732(7) 0.8203(5) 0.171(7) Uani 1 1 d D U . . .
C129 C 1.0311(4) 0.4213(7) 0.9358(6) 0.134(6) Uani 1 1 d D U . . .
C130 C 0.9671(3) 0.4212(5) 0.9024(4) 0.123(6) Uani 1 1 d DG U . . .
C131 C 0.9468(3) 0.3654(5) 0.8626(4) 0.143(7) Uani 1 1 d DG U . . .
H131 H 0.9720 0.3280 0.8558 0.171 Uiso 1 1 calc R U . . .
C132 C 0.8886(4) 0.3653(5) 0.8329(4) 0.146(7) Uani 1 1 d DG U . . .
H132 H 0.8750 0.3279 0.8063 0.176 Uiso 1 1 calc R U . . .
C133 C 0.8508(3) 0.4211(6) 0.8430(4) 0.129(6) Uani 1 1 d DG U . . .
C134 C 0.8712(3) 0.4769(5) 0.8828(4) 0.135(7) Uani 1 1 d DG U . . .
H134 H 0.8459 0.5142 0.8896 0.162 Uiso 1 1 calc R U . . .
C135 C 0.9293(4) 0.4770(5) 0.9125(4) 0.131(7) Uani 1 1 d DG U . . .
H135 H 0.9429 0.5144 0.9391 0.157 Uiso 1 1 calc R U . . .
C136 C 0.7867(4) 0.4215(8) 0.8100(6) 0.152(7) Uani 1 1 d D U . . .
O83 O 0.6653(4) 0.3706(7) 0.7209(5) 0.155(6) Uani 1 1 d D U . . .
O84 O 0.6478(4) 0.4710(7) 0.7695(4) 0.142(6) Uani 1 1 d D U . . .
O85 O 0.3709(4) 0.3668(7) 0.5742(5) 0.138(6) Uani 1 1 d D U . . .
O86 O 0.3542(4) 0.4703(6) 0.6210(5) 0.161(7) Uani 1 1 d D U . . .
C137 C 0.6320(3) 0.4208(7) 0.7323(5) 0.143(7) Uani 1 1 d D U . . .
C138 C 0.5673(3) 0.4185(7) 0.7010(5) 0.136(6) Uani 1 1 d D U . . .
C139 C 0.5467(3) 0.3633(7) 0.6608(5) 0.145(7) Uani 1 1 d D U . . .
H139 H 0.5718 0.3259 0.6539 0.174 Uiso 1 1 calc R U . . .
C140 C 0.4885(4) 0.3640(8) 0.6310(6) 0.160(8) Uani 1 1 d D U . . .
H140 H 0.4754 0.3294 0.6025 0.192 Uiso 1 1 calc R U . . .
C141 C 0.4501(3) 0.4165(6) 0.6438(4) 0.132(6) Uani 1 1 d D U . . .
C142 C 0.4704(3) 0.4704(8) 0.6849(6) 0.158(8) Uani 1 1 d D U . . .
H142 H 0.4449 0.5063 0.6930 0.190 Uiso 1 1 calc R U . . .
C143 C 0.5289(3) 0.4710(7) 0.7138(5) 0.144(7) Uani 1 1 d D U . . .
H143 H 0.5422 0.5064 0.7417 0.173 Uiso 1 1 calc R U . . .
C144 C 0.3864(3) 0.4195(7) 0.6095(5) 0.145(7) Uani 1 1 d D U . . .
O87 O 0.2495(4) 0.4697(7) 0.5704(4) 0.137(6) Uani 1 1 d D U . . .
O88 O 0.2657(3) 0.3671(7) 0.5231(5) 0.158(7) Uani 1 1 d D U . . .
O89 O -0.0436(4) 0.4689(7) 0.4203(5) 0.178(7) Uani 1 1 d D U . . .
O90 O -0.0277(4) 0.3653(7) 0.3733(5) 0.154(6) Uani 1 1 d D U . . .
C145 C 0.2327(3) 0.4181(8) 0.5346(5) 0.143(7) Uani 1 1 d D U . . .
C146 C 0.1680(3) 0.4161(6) 0.5034(5) 0.138(6) Uani 1 1 d D U . . .
C147 C 0.1294(3) 0.4701(7) 0.5143(5) 0.148(7) Uani 1 1 d D U . . .
H147 H 0.1419 0.5045 0.5430 0.178 Uiso 1 1 calc R U . . .
C148 C 0.0722(4) 0.4725(6) 0.4822(5) 0.157(7) Uani 1 1 d D U . . .
H148 H 0.0475 0.5121 0.4869 0.189 Uiso 1 1 calc R U . . .
C149 C 0.0519(3) 0.4158(6) 0.4431(4) 0.138(6) Uani 1 1 d D U . . .
C150 C 0.0904(4) 0.3619(7) 0.4321(5) 0.150(8) Uani 1 1 d D U . . .
H150 H 0.0776 0.3263 0.4041 0.180 Uiso 1 1 calc R U . . .
C151 C 0.1482(4) 0.3610(7) 0.4630(6) 0.153(8) Uani 1 1 d D U . . .
H151 H 0.1736 0.3236 0.4565 0.183 Uiso 1 1 calc R U . . .
C152 C -0.0116(3) 0.4175(7) 0.4082(5) 0.155(8) Uani 1 1 d D U . . .
O91 O 0.6471(4) 0.5399(7) 0.1271(5) 0.176(7) Uani 1 1 d D U . . .
O92 O 0.6319(4) 0.6404(7) 0.1768(5) 0.182(7) Uani 1 1 d D U . . .
O93 O 0.9416(4) 0.5377(6) 0.2736(5) 0.154(6) Uani 1 1 d D U . . .
O94 O 0.9263(4) 0.6386(7) 0.3232(5) 0.183(7) Uani 1 1 d D U . . .
C153 C 0.6642(3) 0.5888(7) 0.1648(5) 0.175(7) Uani 1 1 d D U . . .
C154 C 0.7295(3) 0.5916(6) 0.1941(4) 0.163(7) Uani 1 1 d D U . . .
C155 C 0.7673(4) 0.5368(7) 0.1828(5) 0.179(8) Uani 1 1 d D U . . .
H155 H 0.7533 0.4992 0.1565 0.215 Uiso 1 1 calc R U . . .
C156 C 0.8260(3) 0.5383(7) 0.2109(5) 0.174(7) Uani 1 1 d D U . . .
H156 H 0.8520 0.5053 0.2008 0.209 Uiso 1 1 calc R U . . .
C157 C 0.8457(3) 0.5893(6) 0.2540(4) 0.161(7) Uani 1 1 d D U . . .
C158 C 0.8084(4) 0.6456(7) 0.2642(5) 0.184(8) Uani 1 1 d D U . . .
H158 H 0.8226 0.6844 0.2896 0.221 Uiso 1 1 calc R U . . .
C159 C 0.7496(3) 0.6438(8) 0.2364(6) 0.193(9) Uani 1 1 d D U . . .
H159 H 0.7238 0.6776 0.2461 0.232 Uiso 1 1 calc R U . . .
C160 C 0.9105(3) 0.5906(6) 0.2854(4) 0.167(7) Uani 1 1 d D U . . .
O95 O 0.0478(4) 0.5382(7) 0.3271(5) 0.183(7) Uani 1 1 d D U . . .
O96 O 0.0330(4) 0.6425(8) 0.3736(6) 0.209(9) Uani 1 1 d D U . . .
O97 O 0.3412(4) 0.5348(6) 0.4765(5) 0.160(6) Uani 1 1 d D U . . .
O98 O 0.3269(4) 0.6409(7) 0.5220(5) 0.199(8) Uani 1 1 d D U . . .
C161 C 0.0651(4) 0.5896(8) 0.3629(6) 0.175(8) Uani 1 1 d D U . . .
C162 C 0.1295(3) 0.5893(6) 0.3951(5) 0.155(6) Uani 1 1 d D U . . .
C163 C 0.1669(4) 0.5323(7) 0.3858(5) 0.166(7) Uani 1 1 d D U . . .
H163 H 0.1528 0.4934 0.3605 0.200 Uiso 1 1 calc R U . . .
C164 C 0.2255(3) 0.5337(7) 0.4143(5) 0.157(7) Uani 1 1 d D U . . .
H164 H 0.2513 0.4987 0.4057 0.189 Uiso 1 1 calc R U . . .
C165 C 0.2456(3) 0.5873(6) 0.4556(4) 0.152(6) Uani 1 1 d D U . . .
C166 C 0.2085(4) 0.6453(6) 0.4641(5) 0.177(8) Uani 1 1 d D U . . .
H166 H 0.2229 0.6856 0.4881 0.212 Uiso 1 1 calc R U . . .
C167 C 0.1497(4) 0.6430(7) 0.4364(5) 0.182(9) Uani 1 1 d D U . . .
H167 H 0.1238 0.6773 0.4455 0.218 Uiso 1 1 calc R U . . .
C168 C 0.3103(3) 0.5890(7) 0.4870(5) 0.168(7) Uani 1 1 d D U . . .
O99 O 0.4477(4) 0.5401(7) 0.5295(4) 0.178(7) Uani 1 1 d D U . . .
O100 O 0.4325(4) 0.6397(7) 0.5800(5) 0.185(7) Uani 1 1 d D U . . .
O101 O 0.7428(4) 0.5392(7) 0.6742(5) 0.167(6) Uani 1 1 d D U . . .
O102 O 0.7278(4) 0.6404(7) 0.7238(5) 0.187(8) Uani 1 1 d D U . . .
C169 C 0.4650(3) 0.5891(8) 0.5671(5) 0.177(7) Uani 1 1 d D U . . .
C170 C 0.5301(3) 0.5911(6) 0.5969(4) 0.164(7) Uani 1 1 d D U . . .
C171 C 0.5679(4) 0.5365(7) 0.5853(5) 0.181(8) Uani 1 1 d D U . . .
H171 H 0.5537 0.4984 0.5594 0.217 Uiso 1 1 calc R U . . .
C172 C 0.6268(3) 0.5388(7) 0.6126(5) 0.175(8) Uani 1 1 d D U . . .
H172 H 0.6527 0.5060 0.6023 0.210 Uiso 1 1 calc R U . . .
C173 C 0.6468(3) 0.5901(6) 0.6554(4) 0.161(7) Uani 1 1 d D U . . .
C174 C 0.6093(4) 0.6457(7) 0.6663(6) 0.190(10) Uani 1 1 d D U . . .
H174 H 0.6236 0.6847 0.6915 0.228 Uiso 1 1 calc R U . . .
C175 C 0.5503(3) 0.6429(8) 0.6394(5) 0.187(9) Uani 1 1 d D U . . .
H175 H 0.5244 0.6757 0.6498 0.225 Uiso 1 1 calc R U . . .
C176 C 0.7116(3) 0.5914(8) 0.6866(5) 0.171(7) Uani 1 1 d D U . . .
O103 O 0.8468(4) 0.5431(7) 0.7287(5) 0.203(8) Uani 1 1 d D U . . .
O104 O 0.8312(4) 0.6441(8) 0.7777(5) 0.177(7) Uani 1 1 d D U . . .
O105 O 1.1401(4) 0.5393(7) 0.8785(5) 0.176(7) Uani 1 1 d D U . . .
O106 O 1.1250(4) 0.6431(7) 0.9257(5) 0.162(7) Uani 1 1 d D U . . .
C177 C 0.8640(3) 0.5939(8) 0.7649(6) 0.180(8) Uani 1 1 d D U . . .
C178 C 0.9289(3) 0.5955(6) 0.7957(4) 0.165(7) Uani 1 1 d D U . . .
C179 C 0.9666(4) 0.5397(7) 0.7855(6) 0.192(9) Uani 1 1 d D U . . .
H179 H 0.9528 0.5017 0.7593 0.230 Uiso 1 1 calc R U . . .
C180 C 1.0251(4) 0.5407(7) 0.8143(5) 0.170(7) Uani 1 1 d D U . . .
H180 H 1.0511 0.5067 0.8050 0.204 Uiso 1 1 calc R U . . .
C181 C 1.0446(3) 0.5924(6) 0.8569(4) 0.153(6) Uani 1 1 d D U . . .
C182 C 1.0072(4) 0.6492(7) 0.8664(5) 0.172(8) Uani 1 1 d D U . . .
H182 H 1.0213 0.6883 0.8915 0.206 Uiso 1 1 calc R U . . .
C183 C 0.9485(3) 0.6473(7) 0.8383(5) 0.183(8) Uani 1 1 d D U . . .
H183 H 0.9225 0.6807 0.8479 0.220 Uiso 1 1 calc R U . . .
C184 C 1.1091(3) 0.5932(7) 0.8891(5) 0.162(7) Uani 1 1 d D U . . .
O107 O 0.2311(4) 0.6435(7) -0.0202(5) 0.179(7) Uani 1 1 d D U . . .
O108 O 0.2463(4) 0.5418(7) -0.0688(5) 0.200(8) Uani 1 1 d D U . . .
O109 O 0.5264(4) 0.6409(7) 0.1234(5) 0.182(7) Uani 1 1 d D U . . .
O110 O 0.5411(4) 0.5364(7) 0.0766(5) 0.177(7) Uani 1 1 d D U . . .
C185 C 0.2633(3) 0.5918(7) -0.0316(5) 0.173(7) Uani 1 1 d D U . . .
C186 C 0.3285(3) 0.5936(6) -0.0017(4) 0.166(7) Uani 1 1 d D U . . .
C187 C 0.3497(3) 0.6459(7) 0.0403(5) 0.178(8) Uani 1 1 d D U . . .
H187 H 0.3244 0.6799 0.0506 0.214 Uiso 1 1 calc R U . . .
C188 C 0.4088(4) 0.6473(7) 0.0669(5) 0.173(8) Uani 1 1 d D U . . .
H188 H 0.4238 0.6863 0.0919 0.207 Uiso 1 1 calc R U . . .
C189 C 0.4454(3) 0.5903(6) 0.0562(4) 0.158(7) Uani 1 1 d D U . . .
C190 C 0.4241(3) 0.5380(7) 0.0142(5) 0.181(8) Uani 1 1 d D U . . .
H190 H 0.4495 0.5042 0.0038 0.217 Uiso 1 1 calc R U . . .
C191 C 0.3650(3) 0.5363(6) -0.0122(5) 0.175(7) Uani 1 1 d D U . . .
H191 H 0.3499 0.4969 -0.0369 0.210 Uiso 1 1 calc R U . . .
C192 C 0.5105(3) 0.5906(6) 0.0865(5) 0.166(7) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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'
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
O16 C1 O15 126.6(11) . .
O16 C1 C2 117.3(11) . .
O15 C1 C2 116.1(11) . .
C3 C2 C7 119.5(11) . .
C3 C2 C1 120.5(11) . .
C7 C2 C1 119.9(11) . .
C2 C3 C4 119.3(12) . .
C5 C4 C3 121.3(13) . .
C4 C5 C6 119.2(12) . .
C4 C5 C8 120.6(11) . .
C6 C5 C8 120.2(12) . .
C7 C6 C5 119.9(13) . .
C6 C7 C2 120.8(13) . .
O18 C8 O17 126.8(11) . .
O18 C8 C5 116.6(11) . .
O17 C8 C5 116.6(11) . .
O19 C9 O20 123.7(11) . .
O19 C9 C10 119.2(11) . .
O20 C9 C10 117.1(11) . .
C15 C10 C11 119.0(12) . .
C15 C10 C9 120.6(12) . .
C11 C10 C9 120.3(11) . .
C12 C11 C10 119.8(13) . .
C16 C12 C11 121.6(13) . .
O22 C13 O21 126.1(11) . .
O22 C13 C16 117.6(11) . .
O21 C13 C16 116.4(11) . .
C15 C14 C16 118.6(12) . .
C10 C15 C14 121.8(12) . .
C12 C16 C14 119.1(12) . .
C12 C16 C13 122.6(12) . .
C14 C16 C13 118.0(11) . .
O24 C17 O23 127.5(11) . .
O24 C17 C18 115.6(11) . .
O23 C17 C18 116.8(11) . .
C23 C18 C19 119.5(11) . .
C23 C18 C17 120.9(11) . .
C19 C18 C17 119.6(11) . .
C20 C19 C18 119.5(12) . .
C19 C20 C21 121.7(12) . .
C22 C21 C20 118.9(12) . .
C22 C21 C24 119.7(11) . .
C20 C21 C24 121.5(11) . .
C23 C22 C21 121.1(13) . .
C22 C23 C18 119.2(12) . .
O25 C24 O26 124.7(11) . .
O25 C24 C21 118.1(11) . .
O26 C24 C21 117.2(11) . .
O27 C25 O28 124.6(11) . .
O27 C25 C26 117.8(11) . .
O28 C25 C26 117.5(11) . .
C31 C26 C27 120.2(12) . .
C31 C26 C25 120.0(11) . .
C27 C26 C25 119.7(11) . .
C28 C27 C26 120.6(13) . .
C29 C28 C27 119.3(12) . .
C28 C29 C30 121.0(12) . .
C28 C29 C32 120.0(11) . .
C30 C29 C32 118.9(11) . .
C31 C30 C29 118.5(12) . .
C26 C31 C30 120.3(12) . .
O29 C32 O30 126.0(11) . .
O29 C32 C29 117.6(11) . .
O30 C32 C29 116.3(11) . .
O31 C33 O32 125.6(11) . .
O31 C33 C34 118.0(11) . .
O32 C33 C34 116.4(11) . .
C39 C34 C35 120.2(12) . .
C39 C34 C33 120.3(12) . .
C35 C34 C33 119.6(11) . .
C36 C35 C34 118.9(12) . .
C37 C36 C35 120.4(12) . .
C36 C37 C38 121.4(12) . .
C36 C37 C40 120.3(12) . .
C38 C37 C40 118.2(12) . .
C37 C38 C39 118.6(12) . .
C34 C39 C38 120.5(13) . .
O33 C40 O34 125.7(11) . .
O33 C40 C37 117.4(11) . .
O34 C40 C37 116.8(11) . .
O35 C41 O36 126.1(11) . .
O35 C41 C42 117.3(11) . .
O36 C41 C42 116.6(11) . .
C43 C42 C47 120.7(12) . .
C43 C42 C41 119.6(12) . .
C47 C42 C41 119.7(11) . .
C42 C43 C44 121.8(13) . .
C43 C44 C45 117.6(13) . .
C46 C45 C44 120.1(12) . .
C46 C45 C48 121.0(12) . .
C44 C45 C48 118.9(11) . .
C45 C46 C47 122.4(13) . .
C46 C47 C42 117.3(12) . .
O37 C48 O38 126.3(11) . .
O37 C48 C45 118.3(11) . .
O38 C48 C45 115.4(11) . .
O40 C49 O39 125.1(11) . .
O40 C49 C50 116.7(11) . .
O39 C49 C50 118.2(11) . .
C51 C50 C55 119.7(12) . .
C51 C50 C49 122.2(12) . .
C55 C50 C49 118.1(11) . .
C50 C51 C52 122.3(14) . .
C51 C52 C53 121.2(14) . .
C52 C53 C54 118.1(12) . .
C52 C53 C56 122.7(11) . .
C54 C53 C56 119.2(11) . .
C55 C54 C53 120.6(13) . .
C54 C55 C50 118.2(12) . .
O42 C56 O41 125.3(12) . .
O42 C56 C53 118.1(11) . .
O41 C56 C53 116.7(11) . .
O43 C57 O44 126.2(11) . .
O43 C57 C58 118.7(11) . .
O44 C57 C58 115.1(11) . .
C59 C58 C63 120.2(12) . .
C59 C58 C57 120.9(12) . .
C63 C58 C57 118.8(11) . .
C60 C59 C58 119.8(13) . .
C59 C60 C61 120.5(13) . .
C62 C61 C60 119.6(12) . .
C62 C61 C64 121.5(12) . .
C60 C61 C64 118.7(12) . .
C61 C62 C63 121.0(12) . .
C58 C63 C62 119.0(12) . .
O46 C64 O45 126.9(12) . .
O46 C64 C61 119.0(12) . .
O45 C64 C61 114.0(11) . .
O48 C65 O47 125.4(11) . .
O48 C65 C66 117.1(10) . .
O47 C65 C66 117.5(10) . .
C67 C66 C71 120.0 . .
C67 C66 C65 120.3(7) . .
C71 C66 C65 119.6(7) . .
C66 C67 C68 120.0 . .
C69 C68 C67 120.0 . .
C70 C69 C68 120.0 . .
C70 C69 C72 121.0(7) . .
C68 C69 C72 119.0(7) . .
C69 C70 C71 120.0 . .
C70 C71 C66 120.0 . .
O49 C72 O50 124.7(11) . .
O49 C72 C69 118.9(11) . .
O50 C72 C69 116.4(11) . .
O51 C73 O52 126.4(11) . .
O51 C73 C74 118.6(11) . .
O52 C73 C74 115.0(11) . .
C79 C74 C75 118.6(12) . .
C79 C74 C73 120.0(12) . .
C75 C74 C73 121.3(12) . .
C74 C75 C76 119.2(13) . .
C75 C76 C77 120.7(12) . .
C78 C77 C76 119.5(12) . .
C78 C77 C80 122.7(12) . .
C76 C77 C80 117.6(12) . .
C77 C78 C79 120.7(13) . .
C78 C79 C74 121.4(13) . .
O53 C80 O54 127.1(11) . .
O53 C80 C77 119.1(11) . .
O54 C80 C77 113.9(11) . .
O55 C81 O56 124.8(11) . .
O55 C81 C82 117.2(12) . .
O56 C81 C82 117.9(11) . .
C87 C82 C83 118.6(12) . .
C87 C82 C81 121.1(12) . .
C83 C82 C81 120.4(12) . .
C82 C83 C84 120.3(13) . .
C85 C84 C83 120.6(13) . .
C84 C85 C86 119.9(12) . .
C84 C85 C88 122.4(12) . .
C86 C85 C88 117.6(12) . .
C87 C86 C85 118.3(13) . .
C86 C87 C82 122.3(13) . .
O57 C88 O58 124.9(12) . .
O57 C88 C85 119.9(12) . .
O58 C88 C85 115.1(11) . .
O59 C89 O60 124.6(11) . .
O59 C89 C90 119.1(11) . .
O60 C89 C90 116.2(11) . .
C91 C90 C95 120.1(13) . .
C91 C90 C89 119.7(12) . .
C95 C90 C89 120.2(12) . .
C90 C91 C92 119.3(13) . .
C93 C92 C91 120.3(13) . .
C92 C93 C94 119.8(12) . .
C92 C93 C96 120.6(12) . .
C94 C93 C96 119.6(12) . .
C95 C94 C93 118.7(13) . .
C94 C95 C90 121.7(14) . .
O62 C96 O61 126.8(11) . .
O62 C96 C93 116.8(11) . .
O61 C96 C93 116.4(11) . .
O64 C97 O63 125.9(11) . .
O64 C97 C98 117.4(11) . .
O63 C97 C98 116.7(11) . .
C103 C98 C99 121.0(12) . .
C103 C98 C97 120.0(12) . .
C99 C98 C97 119.0(11) . .
C98 C99 C100 119.2(12) . .
C101 C100 C99 119.5(12) . .
C102 C101 C100 120.8(12) . .
C102 C101 C104 119.7(12) . .
C100 C101 C104 119.5(12) . .
C101 C102 C103 120.1(14) . .
C98 C103 C102 119.2(13) . .
O66 C104 O65 127.6(11) . .
O66 C104 C101 116.8(11) . .
O65 C104 C101 115.6(11) . .
O67 C105 O68 126.1(11) . .
O67 C105 C106 117.9(11) . .
O68 C105 C106 116.0(11) . .
C111 C106 C107 119.5(12) . .
C111 C106 C105 119.9(12) . .
C107 C106 C105 120.5(11) . .
C108 C107 C106 120.1(13) . .
C107 C108 C109 120.3(13) . .
C110 C109 C108 119.3(12) . .
C110 C109 C112 121.5(11) . .
C108 C109 C112 119.2(12) . .
C109 C110 C111 121.3(13) . .
C110 C111 C106 119.5(13) . .
O69 C112 O70 124.2(11) . .
O69 C112 C109 119.2(11) . .
O70 C112 C109 116.6(11) . .
V1 O1 V8 129.2(4) . 2_446
V2 O2 V1 128.9(4) . .
V3 O3 V2 128.9(4) . .
V4 O4 V3 128.6(4) . .
V5 O5 V4 128.2(4) . .
V6 O6 V5 129.2(4) . .
V7 O7 V6 128.7(4) . 2_557
V8 O8 V9 128.4(4) . .
V9 O9 V10 129.0(4) . .
V10 O10 V11 128.6(4) . .
V11 O11 V12 129.2(4) . .
V12 O12 V13 128.5(4) . .
V13 O13 V14 128.2(4) . .
V14 O14 V7 128.7(4) . 1_655
C1 O15 V1 137.5(8) . 2_456
C1 O16 V2 130.0(8) . 2_456
C8 O17 V2 129.8(8) . .
C8 O18 V1 138.0(8) . .
C9 O19 V3 140.3(8) . .
C9 O20 V4 131.1(8) . .
C13 O21 V9 137.3(8) . .
C13 O22 V8 129.7(8) . .
C17 O23 V2 136.5(8) . .
C17 O24 V3 129.0(8) . .
C24 O25 V14 139.6(8) . 1_455
C24 O26 V13 130.4(8) . 1_455
C25 O27 V4 138.6(8) . .
C25 O28 V5 130.8(8) . .
C32 O29 V6 138.8(8) . 2_557
C32 O30 V7 128.8(8) . .
C33 O31 V5 139.3(8) . .
C33 O32 V6 129.7(8) . .
C40 O33 V11 138.1(8) . .
C40 O34 V10 130.3(8) . .
C41 O35 V8 138.4(8) . 2_546
C41 O36 V1 129.4(8) . 1_655
C48 O37 V12 139.4(8) . .
C48 O38 V11 129.0(8) . .
C49 O39 V10 138.4(8) . 2_556
C49 O40 V9 130.9(8) . 2_556
C56 O41 V10 137.4(8) . .
C56 O42 V9 131.1(8) . .
C57 O43 V8 139.7(8) . 2_556
C57 O44 V1 129.2(8) . 1_665
C64 O45 V11 128.9(8) . .
C64 O46 V12 138.0(8) . .
C65 O47 V2 138.6(8) . 1_665
C65 O48 V3 130.4(8) . 1_665
C72 O49 V14 138.1(8) . .
C72 O50 V13 130.9(8) . .
C73 O51 V4 138.9(8) . 1_565
C73 O52 V5 128.4(8) . 1_565
C80 O53 V6 137.1(8) . 2_557
C80 O54 V7 128.3(8) . .
C81 O55 V12 130.9(8) . 2_657
C81 O56 V13 137.9(8) . 2_657
C88 O57 V14 131.9(8) . .
C88 O58 V7 137.8(8) . 1_655
C89 O59 V7 139.6(8) . 2_557
C89 O60 V14 129.8(8) . 2_657
C96 O61 V13 137.7(8) . .
C96 O62 V12 129.4(8) . .
C97 O63 V5 136.9(8) . 1_565
C97 O64 V6 130.4(8) . 1_565
C104 O65 V11 136.4(8) . .
C104 O66 V10 130.2(8) . .
C105 O67 V3 137.9(8) . 1_565
C105 O68 V4 129.4(8) . 1_565
C112 O69 V9 140.0(8) . .
C112 O70 V8 130.6(8) . .
O1 V1 O36 96.0(4) . 1_455
O1 V1 O44 95.7(4) . 1_445
O36 V1 O44 92.5(4) 1_455 1_445
O1 V1 O18 98.9(4) . .
O36 V1 O18 86.6(4) 1_455 .
O44 V1 O18 165.3(4) 1_445 .
O1 V1 O15 99.3(4) . 2_446
O36 V1 O15 164.8(3) 1_455 2_446
O44 V1 O15 85.9(3) 1_445 2_446
O18 V1 O15 91.1(3) . 2_446
O1 V1 O2 174.9(3) . .
O36 V1 O2 80.2(3) 1_455 .
O44 V1 O2 81.1(3) 1_445 .
O18 V1 O2 84.3(3) . .
O15 V1 O2 84.6(3) 2_446 .
O2 V2 O17 95.6(4) . .
O2 V2 O23 98.6(4) . .
O17 V2 O23 86.4(4) . .
O2 V2 O16 95.5(4) . 2_446
O17 V2 O16 92.7(3) . 2_446
O23 V2 O16 166.0(3) . 2_446
O2 V2 O47 99.1(4) . 1_445
O17 V2 O47 165.3(3) . 1_445
O23 V2 O47 90.9(3) . 1_445
O16 V2 O47 86.4(4) 2_446 1_445
O2 V2 O3 174.8(3) . .
O17 V2 O3 80.8(3) . .
O23 V2 O3 85.0(3) . .
O16 V2 O3 81.0(3) 2_446 .
O47 V2 O3 84.5(3) 1_445 .
O3 V3 O48 96.1(4) . 1_445
O3 V3 O67 99.2(4) . 1_545
O48 V3 O67 86.5(4) 1_445 1_545
O3 V3 O24 95.9(4) . .
O48 V3 O24 91.8(3) 1_445 .
O67 V3 O24 164.9(4) 1_545 .
O3 V3 O19 99.5(4) . .
O48 V3 O19 164.3(4) 1_445 .
O67 V3 O19 91.4(3) 1_545 .
O24 V3 O19 86.2(4) . .
O3 V3 O4 175.0(3) . .
O48 V3 O4 80.5(3) 1_445 .
O67 V3 O4 84.3(3) 1_545 .
O24 V3 O4 80.6(3) . .
O19 V3 O4 83.9(3) . .
O4 V4 O20 95.7(4) . .
O4 V4 O68 95.9(4) . 1_545
O20 V4 O68 92.8(4) . 1_545
O4 V4 O27 99.2(4) . .
O20 V4 O27 86.7(4) . .
O68 V4 O27 164.8(3) 1_545 .
O4 V4 O51 99.0(4) . 1_545
O20 V4 O51 165.3(3) . 1_545
O68 V4 O51 86.0(4) 1_545 1_545
O27 V4 O51 90.7(3) . 1_545
O4 V4 O5 174.7(3) . .
O20 V4 O5 80.8(3) . .
O68 V4 O5 80.3(3) 1_545 .
O27 V4 O5 84.7(3) . .
O51 V4 O5 84.6(3) 1_545 .
O5 V5 O28 95.8(4) . .
O5 V5 O52 97.2(4) . 1_545
O28 V5 O52 92.1(3) . 1_545
O5 V5 O63 98.7(4) . 1_545
O28 V5 O63 165.5(4) . 1_545
O52 V5 O63 86.3(4) 1_545 1_545
O5 V5 O31 98.9(4) . .
O28 V5 O31 86.6(4) . .
O52 V5 O31 164.0(4) 1_545 .
O63 V5 O31 91.0(3) 1_545 .
O5 V5 O6 175.6(3) . .
O28 V5 O6 80.9(3) . .
O52 V5 O6 80.1(3) 1_545 .
O63 V5 O6 84.6(3) 1_545 .
O31 V5 O6 83.9(3) . .
O6 V6 O32 96.0(4) . .
O6 V6 O64 95.7(4) . 1_545
O32 V6 O64 91.8(4) . 1_545
O6 V6 O53 98.8(4) . 2_547
O32 V6 O53 85.6(4) . 2_547
O64 V6 O53 165.5(3) 1_545 2_547
O6 V6 O29 99.0(4) . 2_547
O32 V6 O29 165.0(3) . 2_547
O64 V6 O29 86.4(4) 1_545 2_547
O53 V6 O29 92.3(3) 2_547 2_547
O6 V6 O7 175.0(3) . 2_547
O32 V6 O7 80.9(3) . 2_547
O64 V6 O7 80.6(3) 1_545 2_547
O53 V6 O7 84.9(3) 2_547 2_547
O29 V6 O7 84.1(3) 2_547 2_547
O7 V7 O30 96.6(4) . .
O7 V7 O54 96.3(4) . .
O30 V7 O54 92.5(3) . .
O7 V7 O59 99.4(4) . 2_547
O30 V7 O59 86.2(4) . 2_547
O54 V7 O59 164.3(4) . 2_547
O7 V7 O58 98.5(4) . 1_455
O30 V7 O58 164.8(4) . 1_455
O54 V7 O58 85.9(3) . 1_455
O59 V7 O58 91.2(3) 2_547 1_455
O7 V7 O14 175.3(3) . 1_455
O30 V7 O14 80.3(3) . 1_455
O54 V7 O14 80.3(3) . 1_455
O59 V7 O14 84.0(3) 2_547 1_455
O58 V7 O14 84.5(3) 1_455 1_455
O8 V8 O70 96.7(4) . .
O8 V8 O22 96.0(4) . .
O70 V8 O22 91.5(4) . .
O8 V8 O43 98.9(4) . 2_546
O70 V8 O43 164.4(3) . 2_546
O22 V8 O43 86.7(4) . 2_546
O8 V8 O35 99.6(4) . 2_556
O70 V8 O35 86.3(4) . 2_556
O22 V8 O35 164.3(4) . 2_556
O43 V8 O35 91.3(4) 2_546 2_556
O8 V8 O1 176.0(3) . 2_456
O70 V8 O1 81.1(3) . 2_456
O22 V8 O1 80.7(3) . 2_456
O43 V8 O1 83.3(3) 2_546 2_456
O35 V8 O1 83.6(3) 2_556 2_456
O9 V9 O40 96.1(4) . 2_546
O9 V9 O21 99.1(4) . .
O40 V9 O21 86.7(4) 2_546 .
O9 V9 O42 94.8(4) . .
O40 V9 O42 92.3(3) 2_546 .
O21 V9 O42 166.1(4) . .
O9 V9 O69 99.0(4) . .
O40 V9 O69 165.0(4) 2_546 .
O21 V9 O69 90.7(3) . .
O42 V9 O69 86.8(4) . .
O9 V9 O8 174.8(3) . .
O40 V9 O8 80.8(3) 2_546 .
O21 V9 O8 84.9(3) . .
O42 V9 O8 81.3(3) . .
O69 V9 O8 84.3(3) . .
O10 V10 O34 95.9(4) . .
O10 V10 O66 95.8(4) . .
O34 V10 O66 92.2(3) . .
O10 V10 O39 98.6(4) . 2_546
O34 V10 O39 86.1(4) . 2_546
O66 V10 O39 165.6(4) . 2_546
O10 V10 O41 98.6(4) . .
O34 V10 O41 165.5(4) . .
O66 V10 O41 86.9(4) . .
O39 V10 O41 91.1(4) 2_546 .
O10 V10 O9 175.4(4) . .
O34 V10 O9 80.9(3) . .
O66 V10 O9 81.2(3) . .
O39 V10 O9 84.4(3) 2_546 .
O41 V10 O9 84.7(3) . .
O11 V11 O45 96.0(4) . .
O11 V11 O38 96.1(4) . .
O45 V11 O38 92.1(3) . .
O11 V11 O65 98.7(4) . .
O45 V11 O65 86.4(3) . .
O38 V11 O65 165.2(4) . .
O11 V11 O33 99.4(4) . .
O45 V11 O33 164.6(4) . .
O38 V11 O33 85.7(4) . .
O65 V11 O33 91.9(3) . .
O11 V11 O10 174.9(3) . .
O45 V11 O10 80.5(3) . .
O38 V11 O10 80.4(3) . .
O65 V11 O10 84.8(3) . .
O33 V11 O10 84.1(3) . .
O12 V12 O62 96.7(4) . .
O12 V12 O55 95.3(4) . 2_647
O62 V12 O55 92.7(4) . 2_647
O12 V12 O37 99.1(4) . .
O62 V12 O37 164.2(4) . .
O55 V12 O37 86.1(4) 2_647 .
O12 V12 O46 99.7(4) . .
O62 V12 O46 86.8(4) . .
O55 V12 O46 165.0(4) 2_647 .
O37 V12 O46 90.2(3) . .
O12 V12 O11 174.9(3) . .
O62 V12 O11 80.3(3) . .
O55 V12 O11 80.8(3) 2_647 .
O37 V12 O11 83.9(3) . .
O46 V12 O11 84.3(3) . .
O13 V13 O50 96.1(4) . .
O13 V13 O26 96.0(4) . 1_655
O50 V13 O26 92.0(3) . 1_655
O13 V13 O56 98.3(4) . 2_647
O50 V13 O56 165.6(4) . 2_647
O26 V13 O56 85.9(4) 1_655 2_647
O13 V13 O61 98.9(4) . .
O50 V13 O61 86.4(4) . .
O26 V13 O61 165.1(3) 1_655 .
O56 V13 O61 92.0(3) 2_647 .
O13 V13 O12 175.4(3) . .
O50 V13 O12 81.1(3) . .
O26 V13 O12 80.6(3) 1_655 .
O56 V13 O12 84.4(3) 2_647 .
O61 V13 O12 84.6(3) . .
O14 V14 O60 96.0(4) . 2_647
O14 V14 O57 95.9(4) . .
O60 V14 O57 92.0(4) 2_647 .
O14 V14 O49 98.7(4) . .
O60 V14 O49 165.3(3) 2_647 .
O57 V14 O49 86.3(4) . .
O14 V14 O25 98.8(4) . 1_655
O60 V14 O25 86.3(4) 2_647 1_655
O57 V14 O25 165.3(3) . 1_655
O49 V14 O25 91.7(3) . 1_655
O14 V14 O13 175.4(3) . .
O60 V14 O13 80.5(3) 2_647 .
O57 V14 O13 81.3(3) . .
O49 V14 O13 84.8(3) . .
O25 V14 O13 84.0(3) 1_655 .
O71 C113 O72 124.1(4) . .
O71 C113 C114 118.1(5) . .
O72 C113 C114 117.6(5) . .
C115 C114 C119 120.0 . .
C115 C114 C113 120.5(4) . .
C119 C114 C113 119.5(4) . .
C114 C115 C116 120.0 . .
C115 C116 C117 120.0 . .
C116 C117 C118 120.0 . .
C116 C117 C120 120.1(4) . .
C118 C117 C120 119.9(4) . .
C119 C118 C117 120.0 . .
C118 C119 C114 120.0 . .
O74 C120 O73 126.2(4) . .
O74 C120 C117 117.7(5) . .
O73 C120 C117 116.1(5) . .
O75 C121 O76 124.2(4) . .
O75 C121 C122 118.1(5) . .
O76 C121 C122 117.7(5) . .
C123 C122 C127 120.0 . .
C123 C122 C121 120.4(4) . .
C127 C122 C121 119.6(4) . .
C122 C123 C124 120.0 . .
C125 C124 C123 120.0 . .
C124 C125 C126 120.0 . .
C124 C125 C128 120.1(4) . .
C126 C125 C128 119.9(4) . .
C125 C126 C127 120.0 . .
C126 C127 C122 120.0 . .
O78 C128 O77 126.2(4) . .
O78 C128 C125 117.6(5) . .
O77 C128 C125 116.0(5) . .
O79 C129 O80 124.2(4) . .
O79 C129 C130 118.1(5) . .
O80 C129 C130 117.7(5) . .
C131 C130 C135 120.0 . .
C131 C130 C129 120.5(4) . .
C135 C130 C129 119.5(4) . .
C132 C131 C130 120.0 . .
C131 C132 C133 120.0 . .
C134 C133 C132 120.0 . .
C134 C133 C136 119.9(4) . .
C132 C133 C136 120.1(4) . .
C135 C134 C133 120.0 . .
C134 C135 C130 120.0 . .
O82 C136 O81 126.2(4) . .
O82 C136 C133 117.7(5) . .
O81 C136 C133 116.0(5) . .
O83 C137 O84 124.3(4) . .
O83 C137 C138 118.1(5) . .
O84 C137 C138 117.6(5) . .
C143 C138 C139 119.80(12) . .
C143 C138 C137 119.7(4) . .
C139 C138 C137 120.5(4) . .
C138 C139 C140 120.01(14) . .
C141 C140 C139 120.08(14) . .
C142 C141 C140 119.79(13) . .
C142 C141 C144 119.9(4) . .
C140 C141 C144 120.1(4) . .
C141 C142 C143 120.08(13) . .
C138 C143 C142 120.07(13) . .
O86 C144 O85 126.2(4) . .
O86 C144 C141 117.7(5) . .
O85 C144 C141 115.9(5) . .
O87 C145 O88 124.3(4) . .
O87 C145 C146 118.1(5) . .
O88 C145 C146 117.6(5) . .
C151 C146 C147 119.80(12) . .
C151 C146 C145 119.6(4) . .
C147 C146 C145 120.5(4) . .
C146 C147 C148 119.95(15) . .
C149 C148 C147 119.99(15) . .
C150 C149 C148 119.71(14) . .
C150 C149 C152 119.9(4) . .
C148 C149 C152 120.2(4) . .
C149 C150 C151 120.03(13) . .
C146 C151 C150 120.09(13) . .
O90 C152 O89 126.2(4) . .
O90 C152 C149 117.6(5) . .
O89 C152 C149 116.0(5) . .
O91 C153 O92 124.2(4) . .
O91 C153 C154 118.0(5) . .
O92 C153 C154 117.5(5) . .
C155 C154 C159 119.71(14) . .
C155 C154 C153 120.4(4) . .
C159 C154 C153 119.5(4) . .
C154 C155 C156 120.02(14) . .
C157 C156 C155 119.95(15) . .
C156 C157 C158 119.58(16) . .
C156 C157 C160 120.1(4) . .
C158 C157 C160 119.8(4) . .
C157 C158 C159 119.92(16) . .
C154 C159 C158 120.01(15) . .
O94 C160 O93 126.2(4) . .
O94 C160 C157 117.6(5) . .
O93 C160 C157 115.9(5) . .
O95 C161 O96 124.3(4) . .
O95 C161 C162 118.1(5) . .
O96 C161 C162 117.6(5) . .
C163 C162 C167 119.72(14) . .
C163 C162 C161 120.5(4) . .
C167 C162 C161 119.7(4) . .
C162 C163 C164 119.96(14) . .
C165 C164 C163 120.03(15) . .
C166 C165 C164 119.61(15) . .
C166 C165 C168 119.9(4) . .
C164 C165 C168 120.0(4) . .
C165 C166 C167 119.86(16) . .
C162 C167 C166 119.95(16) . .
O98 C168 O97 126.2(4) . .
O98 C168 C165 117.7(5) . .
O97 C168 C165 116.0(5) . .
O99 C169 O100 124.2(4) . .
O99 C169 C170 118.1(5) . .
O100 C169 C170 117.6(5) . .
C171 C170 C175 119.69(15) . .
C171 C170 C169 120.5(4) . .
C175 C170 C169 119.5(4) . .
C170 C171 C172 119.96(15) . .
C173 C172 C171 119.96(15) . .
C172 C173 C174 119.63(15) . .
C172 C173 C176 120.1(4) . .
C174 C173 C176 119.9(4) . .
C173 C174 C175 119.88(16) . .
C170 C175 C174 119.95(16) . .
O102 C176 O101 126.2(4) . .
O102 C176 C173 117.7(5) . .
O101 C176 C173 116.0(5) . .
O103 C177 O104 124.3(4) . .
O103 C177 C178 118.1(5) . .
O104 C177 C178 117.6(5) . .
C179 C178 C183 119.67(15) . .
C179 C178 C177 120.4(4) . .
C183 C178 C177 119.5(4) . .
C178 C179 C180 119.99(15) . .
C181 C180 C179 119.99(15) . .
C180 C181 C182 119.63(15) . .
C180 C181 C184 120.1(4) . .
C182 C181 C184 119.8(4) . .
C181 C182 C183 119.87(16) . .
C178 C183 C182 119.96(16) . .
O106 C184 O105 126.2(4) . .
O106 C184 C181 117.6(5) . .
O105 C184 C181 115.9(5) . .
O107 C185 O108 124.2(4) . .
O107 C185 C186 118.0(5) . .
O108 C185 C186 117.6(5) . .
C191 C186 C187 119.61(15) . .
C191 C186 C185 119.5(4) . .
C187 C186 C185 120.4(4) . .
C186 C187 C188 119.94(15) . .
C189 C188 C187 119.94(15) . .
C188 C189 C190 119.65(15) . .
C188 C189 C192 120.1(4) . .
C190 C189 C192 119.9(4) . .
C189 C190 C191 119.92(16) . .
C186 C191 C190 119.89(15) . .
O110 C192 O109 126.0(4) . .
O110 C192 C189 117.6(5) . .
O109 C192 C189 115.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O16 1.245(14) .
C1 O15 1.267(13) .
C1 C2 1.499(15) .
C2 C3 1.376(16) .
C2 C7 1.404(15) .
C3 C4 1.385(16) .
C4 C5 1.380(16) .
C5 C6 1.395(16) .
C5 C8 1.489(16) .
C6 C7 1.361(16) .
C8 O18 1.256(13) .
C8 O17 1.263(14) .
C9 O19 1.240(13) .
C9 O20 1.291(13) .
C9 C10 1.473(16) .
C10 C15 1.374(16) .
C10 C11 1.383(16) .
C11 C12 1.368(17) .
C12 C16 1.364(17) .
C13 O22 1.260(14) .
C13 O21 1.275(13) .
C13 C16 1.491(16) .
C14 C15 1.372(16) .
C14 C16 1.409(16) .
C17 O24 1.259(13) .
C17 O23 1.264(13) .
C17 C18 1.512(15) .
C18 C23 1.376(15) .
C18 C19 1.412(15) .
C19 C20 1.314(16) .
C20 C21 1.386(16) .
C21 C22 1.365(16) .
C21 C24 1.493(16) .
C22 C23 1.360(17) .
C24 O25 1.262(13) .
C24 O26 1.273(13) .
C25 O27 1.256(13) .
C25 O28 1.269(13) .
C25 C26 1.489(15) .
C26 C31 1.377(16) .
C26 C27 1.393(16) .
C27 C28 1.384(16) .
C28 C29 1.382(16) .
C29 C30 1.405(16) .
C29 C32 1.485(16) .
C30 C31 1.404(16) .
C32 O29 1.251(13) .
C32 O30 1.293(13) .
C33 O31 1.242(13) .
C33 O32 1.283(13) .
C33 C34 1.491(15) .
C34 C39 1.383(16) .
C34 C35 1.396(16) .
C35 C36 1.382(16) .
C36 C37 1.373(16) .
C37 C38 1.379(16) .
C37 C40 1.510(15) .
C38 C39 1.389(16) .
C40 O33 1.252(13) .
C40 O34 1.258(14) .
C41 O35 1.239(14) .
C41 O36 1.271(13) .
C41 C42 1.506(15) .
C42 C43 1.360(17) .
C42 C47 1.395(16) .
C43 C44 1.381(16) .
C44 C45 1.402(17) .
C45 C46 1.356(16) .
C45 C48 1.499(15) .
C46 C47 1.381(16) .
C48 O37 1.245(13) .
C48 O38 1.281(13) .
C49 O40 1.262(13) .
C49 O39 1.277(13) .
C49 C50 1.496(15) .
C50 C51 1.329(17) .
C50 C55 1.408(16) .
C51 C52 1.342(17) .
C52 C53 1.365(16) .
C53 C54 1.398(15) .
C53 C56 1.493(15) .
C54 C55 1.381(16) .
C56 O42 1.246(13) .
C56 O41 1.271(14) .
C57 O43 1.227(13) .
C57 O44 1.280(13) .
C57 C58 1.492(16) .
C58 C59 1.387(17) .
C58 C63 1.388(15) .
C59 C60 1.375(17) .
C60 C61 1.408(16) .
C61 C62 1.343(16) .
C61 C64 1.492(16) .
C62 C63 1.415(16) .
C64 O46 1.229(13) .
C64 O45 1.286(13) .
C65 O48 1.258(13) .
C65 O47 1.272(13) .
C65 C66 1.479(12) .
C66 C67 1.3900 .
C66 C71 1.3900 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
C69 C72 1.472(13) .
C70 C71 1.3900 .
C72 O49 1.264(14) .
C72 O50 1.266(13) .
C73 O51 1.244(14) .
C73 O52 1.287(13) .
C73 C74 1.479(16) .
C74 C79 1.390(16) .
C74 C75 1.396(16) .
C75 C76 1.396(16) .
C76 C77 1.399(16) .
C77 C78 1.350(17) .
C77 C80 1.486(16) .
C78 C79 1.379(16) .
C80 O53 1.257(13) .
C80 O54 1.285(13) .
C81 O55 1.266(14) .
C81 O56 1.277(13) .
C81 C82 1.466(16) .
C82 C87 1.380(17) .
C82 C83 1.379(16) .
C83 C84 1.392(16) .
C84 C85 1.364(16) .
C85 C86 1.409(15) .
C85 C88 1.480(16) .
C86 C87 1.374(16) .
C88 O57 1.226(14) .
C88 O58 1.301(13) .
C89 O59 1.255(13) .
C89 O60 1.280(13) .
C89 C90 1.480(16) .
C90 C91 1.359(16) .
C90 C95 1.370(17) .
C91 C92 1.402(17) .
C92 C93 1.368(17) .
C93 C94 1.397(16) .
C93 C96 1.502(15) .
C94 C95 1.367(17) .
C96 O62 1.269(14) .
C96 O61 1.274(13) .
C97 O64 1.255(14) .
C97 O63 1.277(13) .
C97 C98 1.494(15) .
C98 C103 1.383(16) .
C98 C99 1.390(16) .
C99 C100 1.390(16) .
C100 C101 1.385(17) .
C101 C102 1.375(17) .
C101 C104 1.520(15) .
C102 C103 1.386(17) .
C104 O66 1.222(14) .
C104 O65 1.285(13) .
C105 O67 1.253(13) .
C105 O68 1.276(14) .
C105 C106 1.489(16) .
C106 C111 1.392(16) .
C106 C107 1.400(16) .
C107 C108 1.353(17) .
C108 C109 1.409(16) .
C109 C110 1.363(16) .
C109 C112 1.485(15) .
C110 C111 1.373(16) .
C112 O69 1.251(13) .
C112 O70 1.270(13) .
O1 V1 1.606(7) .
O1 V8 2.190(7) 2_446
O2 V2 1.621(7) .
O2 V1 2.176(7) .
O3 V3 1.602(7) .
O3 V2 2.181(7) .
O4 V4 1.613(7) .
O4 V3 2.186(7) .
O5 V5 1.603(7) .
O5 V4 2.183(7) .
O6 V6 1.620(7) .
O6 V5 2.170(7) .
O7 V7 1.612(7) .
O7 V6 2.176(7) 2_557
O8 V8 1.609(7) .
O8 V9 2.176(7) .
O9 V9 1.604(7) .
O9 V10 2.184(7) .
O10 V10 1.599(7) .
O10 V11 2.188(7) .
O11 V11 1.612(7) .
O11 V12 2.182(7) .
O12 V12 1.609(7) .
O12 V13 2.191(7) .
O13 V13 1.617(7) .
O13 V14 2.186(7) .
O14 V14 1.603(7) .
O14 V7 2.185(7) 1_655
O15 V1 1.991(8) 2_456
O16 V2 1.982(8) 2_456
O17 V2 1.977(8) .
O18 V1 1.986(8) .
O19 V3 1.992(8) .
O20 V4 1.965(8) .
O21 V9 1.983(8) .
O22 V8 1.978(8) .
O23 V2 1.982(8) .
O24 V3 1.989(8) .
O25 V14 1.989(8) 1_455
O26 V13 1.974(8) 1_455
O27 V4 1.985(8) .
O28 V5 1.968(8) .
O29 V6 1.990(8) 2_557
O30 V7 1.972(8) .
O31 V5 1.999(8) .
O32 V6 1.966(8) .
O33 V11 1.992(8) .
O34 V10 1.977(8) .
O35 V8 2.001(8) 2_546
O36 V1 1.971(8) 1_655
O37 V12 1.990(8) .
O38 V11 1.983(8) .
O39 V10 1.981(9) 2_556
O40 V9 1.973(8) 2_556
O41 V10 1.984(9) .
O42 V9 1.983(8) .
O43 V8 2.001(9) 2_556
O44 V1 1.974(8) 1_665
O45 V11 1.978(8) .
O46 V12 2.004(8) .
O47 V2 1.987(8) 1_665
O48 V3 1.977(8) 1_665
O49 V14 1.983(8) .
O50 V13 1.971(8) .
O51 V4 1.987(8) 1_565
O52 V5 1.980(8) 1_565
O53 V6 1.986(8) 2_557
O54 V7 1.979(8) .
O55 V12 1.973(8) 2_657
O56 V13 1.983(8) 2_657
O57 V14 1.980(8) .
O58 V7 1.983(8) 1_655
O59 V7 1.981(8) 2_557
O60 V14 1.975(8) 2_657
O61 V13 1.985(8) .
O62 V12 1.972(8) .
O63 V5 1.997(8) 1_565
O64 V6 1.973(8) 1_565
O65 V11 1.983(8) .
O66 V10 1.980(8) .
O67 V3 1.988(8) 1_565
O68 V4 1.967(8) 1_565
O69 V9 1.990(8) .
O70 V8 1.972(8) .
V1 O36 1.971(8) 1_455
V1 O44 1.974(8) 1_445
V1 O15 1.991(8) 2_446
V2 O16 1.982(8) 2_446
V2 O47 1.987(8) 1_445
V3 O48 1.978(8) 1_445
V3 O67 1.988(8) 1_545
V4 O68 1.967(8) 1_545
V4 O51 1.987(8) 1_545
V5 O52 1.980(8) 1_545
V5 O63 1.997(8) 1_545
V6 O64 1.973(8) 1_545
V6 O53 1.986(8) 2_547
V6 O29 1.990(8) 2_547
V6 O7 2.176(7) 2_547
V7 O59 1.981(8) 2_547
V7 O58 1.983(8) 1_455
V7 O14 2.185(7) 1_455
V8 O43 2.001(9) 2_546
V8 O35 2.002(8) 2_556
V8 O1 2.190(7) 2_456
V9 O40 1.973(8) 2_546
V10 O39 1.981(9) 2_546
V12 O55 1.973(8) 2_647
V13 O26 1.974(8) 1_655
V13 O56 1.983(8) 2_647
V14 O60 1.975(8) 2_647
V14 O25 1.989(8) 1_655
O71 C113 1.263(5) .
O72 C113 1.268(5) .
O73 C120 1.263(6) .
O74 C120 1.252(5) .
C113 C114 1.535(3) .
C114 C115 1.3900 .
C114 C119 1.3900 .
C115 C116 1.3900 .
C116 C117 1.3900 .
C117 C118 1.3900 .
C117 C120 1.536(3) .
C118 C119 1.3900 .
O75 C121 1.263(5) .
O76 C121 1.268(5) .
O77 C128 1.263(5) .
O78 C128 1.253(5) .
C121 C122 1.535(3) .
C122 C123 1.3900 .
C122 C127 1.3900 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C125 C126 1.3900 .
C125 C128 1.536(3) .
C126 C127 1.3900 .
O79 C129 1.263(5) .
O80 C129 1.268(6) .
O81 C136 1.263(6) .
O82 C136 1.252(5) .
C129 C130 1.535(3) .
C130 C131 1.3900 .
C130 C135 1.3900 .
C131 C132 1.3900 .
C132 C133 1.3900 .
C133 C134 1.3900 .
C133 C136 1.536(3) .
C134 C135 1.3900 .
O83 C137 1.263(5) .
O84 C137 1.268(5) .
O85 C144 1.263(6) .
O86 C144 1.252(5) .
C137 C138 1.536(3) .
C138 C143 1.3894(10) .
C138 C139 1.3897(10) .
C139 C140 1.3907(10) .
C140 C141 1.3895(10) .
C141 C142 1.3896(10) .
C141 C144 1.537(3) .
C142 C143 1.3910(10) .
O87 C145 1.263(5) .
O88 C145 1.268(5) .
O89 C152 1.263(5) .
O90 C152 1.253(5) .
C145 C146 1.535(3) .
C146 C151 1.3896(9) .
C146 C147 1.3898(9) .
C147 C148 1.3912(10) .
C148 C149 1.3898(10) .
C149 C150 1.3899(10) .
C149 C152 1.537(3) .
C150 C151 1.3909(10) .
O91 C153 1.263(5) .
O92 C153 1.268(5) .
O93 C160 1.263(5) .
O94 C160 1.252(5) .
C153 C154 1.536(3) .
C154 C155 1.3898(10) .
C154 C159 1.3901(10) .
C155 C156 1.3912(10) .
C156 C157 1.3903(10) .
C157 C158 1.3901(10) .
C157 C160 1.537(3) .
C158 C159 1.3910(10) .
O95 C161 1.262(6) .
O96 C161 1.268(5) .
O97 C168 1.263(5) .
O98 C168 1.252(5) .
C161 C162 1.536(3) .
C162 C163 1.3900(10) .
C162 C167 1.3896(10) .
C163 C164 1.3911(10) .
C164 C165 1.3901(10) .
C165 C166 1.3902(10) .
C165 C168 1.537(3) .
C166 C167 1.3915(10) .
O99 C169 1.263(6) .
O100 C169 1.268(5) .
O101 C176 1.263(6) .
O102 C176 1.252(5) .
C169 C170 1.536(3) .
C170 C171 1.3900(10) .
C170 C175 1.3903(10) .
C171 C172 1.3912(10) .
C172 C173 1.3899(10) .
C173 C174 1.3901(10) .
C173 C176 1.537(3) .
C174 C175 1.3911(10) .
O103 C177 1.262(6) .
O104 C177 1.268(5) .
O105 C184 1.263(6) .
O106 C184 1.252(5) .
C177 C178 1.536(3) .
C178 C179 1.3901(10) .
C178 C183 1.3902(10) .
C179 C180 1.3911(10) .
C180 C181 1.3899(10) .
C181 C182 1.3902(10) .
C181 C184 1.537(3) .
C182 C183 1.3912(10) .
O107 C185 1.263(6) .
O108 C185 1.268(5) .
O109 C192 1.264(5) .
O110 C192 1.253(5) .
C185 C186 1.536(3) .
C186 C191 1.3902(10) .
C186 C187 1.3902(10) .
C187 C188 1.3911(10) .
C188 C189 1.3897(10) .
C189 C190 1.3900(10) .
C189 C192 1.537(3) .
C190 C191 1.3914(10) .
