#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106689.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_4106689
loop_
_publ_author_name
'Dong Li'
'Jie Song'
'Panchao Yin'
'Silas Simotwo'
'Andrew J. Bassler'
'YuYu Aung'
'James E. Roberts'
'Kenneth I. Hardcastle'
'Craig L. Hill'
'Tianbo Liu'
_publ_section_title
;
 Inorganic-Organic Hybrid Vesicles with Counterion- and pH-Controlled
 Fluorescent Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14010
_journal_page_last               14016
_journal_paper_doi               10.1021/ja204034g
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C75 H103 N4.50 O22.50 V6'
_chemical_formula_sum            'C75 H103 N4.5 O22.5 V6'
_chemical_formula_weight         1733.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.7321(12)
_cell_length_b                   18.0806(5)
_cell_length_c                   24.0340(8)
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      16.73
_cell_measurement_theta_min      2.32
_cell_volume                     15434.9(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1397
_diffrn_reflns_av_sigmaI/netI    0.2114
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61681
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       block
_exptl_crystal_F_000             7220
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.884
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         15770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.2225
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1222P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2803
_reflns_number_gt                6235
_reflns_number_total             15770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204034g_si_003.cif
_cod_data_source_block           js0722s
_cod_original_cell_volume        15434.9(8)
_cod_original_formula_sum        'C75 H103 N4.50 O22.50 V6'
_cod_database_code               4106689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_refinement_flags
C1 C 0.2937(2) 0.6135(4) 0.9157(4) 0.039(2) Uani 1 1 d .
H1A H 0.3182 0.6253 0.9112 0.047 Uiso 1 1 calc R
H1B H 0.2779 0.5883 0.8792 0.047 Uiso 1 1 calc R
C2 C 0.2633(2) 0.5401(4) 0.9774(4) 0.042(2) Uani 1 1 d .
H2A H 0.2469 0.5144 0.9416 0.050 Uiso 1 1 calc R
H2B H 0.2687 0.5054 1.0111 0.050 Uiso 1 1 calc R
C3 C 0.32642(19) 0.5977(4) 1.0252(4) 0.032(2) Uani 1 1 d .
H3A H 0.3309 0.5626 1.0585 0.039 Uiso 1 1 calc R
H3B H 0.3510 0.6081 1.0204 0.039 Uiso 1 1 calc R
C4 C 0.30012(19) 0.5615(4) 0.9684(3) 0.0302(19) Uani 1 1 d .
C5 C 0.3089(2) 0.4477(5) 0.9157(4) 0.048(2) Uani 1 1 d .
C6 C 0.3389(2) 0.3943(4) 0.9104(5) 0.056(3) Uani 1 1 d .
H6A H 0.3388 0.3949 0.8692 0.067 Uiso 1 1 calc R
H6B H 0.3639 0.4116 0.9363 0.067 Uiso 1 1 calc R
C7 C 0.3330(2) 0.3165(4) 0.9270(4) 0.044(2) Uani 1 1 d .
H7A H 0.3090 0.2972 0.8991 0.053 Uiso 1 1 calc R
H7B H 0.3313 0.3159 0.9672 0.053 Uiso 1 1 calc R
C8 C 0.3656(2) 0.2672(4) 0.9253(4) 0.049(2) Uani 1 1 d .
H8A H 0.3888 0.2842 0.9565 0.059 Uiso 1 1 calc R
H8B H 0.3693 0.2750 0.8869 0.059 Uiso 1 1 calc R
C9 C 0.3617(2) 0.1835(5) 0.9334(4) 0.042(2) Uani 1 1 d .
C10 C 0.3305(2) 0.1524(5) 0.9422(4) 0.050(2) Uani 1 1 d .
H10 H 0.3107 0.1836 0.9440 0.059 Uiso 1 1 calc R
C11 C 0.3277(3) 0.0774(6) 0.9483(4) 0.057(3) Uani 1 1 d .
H11 H 0.3058 0.0580 0.9539 0.068 Uiso 1 1 calc R
C12 C 0.3555(2) 0.0296(5) 0.9464(4) 0.050(2) Uani 1 1 d .
C13 C 0.3533(3) -0.0498(5) 0.9533(4) 0.060(3) Uani 1 1 d .
H13 H 0.3318 -0.0704 0.9597 0.072 Uiso 1 1 calc R
C14 C 0.3808(3) -0.0942(6) 0.9508(4) 0.061(3) Uani 1 1 d .
H14 H 0.3780 -0.1460 0.9546 0.074 Uiso 1 1 calc R
C15 C 0.4142(3) -0.0678(5) 0.9427(4) 0.055(3) Uani 1 1 d .
C16 C 0.4432(3) -0.1117(5) 0.9404(4) 0.063(3) Uani 1 1 d .
H16 H 0.4413 -0.1636 0.9446 0.075 Uiso 1 1 calc R
C17 C 0.4748(3) -0.0834(6) 0.9323(5) 0.070(3) Uani 1 1 d .
H17 H 0.4941 -0.1160 0.9305 0.084 Uiso 1 1 calc R
C18 C 0.4788(3) -0.0083(5) 0.9268(5) 0.062(3) Uani 1 1 d .
H18 H 0.5010 0.0108 0.9219 0.074 Uiso 1 1 calc R
C19 C 0.4502(2) 0.0396(4) 0.9284(4) 0.046(2) Uani 1 1 d .
C20 C 0.4531(2) 0.1183(5) 0.9228(4) 0.050(2) Uani 1 1 d .
H20 H 0.4751 0.1385 0.9178 0.060 Uiso 1 1 calc R
C21 C 0.4249(2) 0.1645(4) 0.9245(4) 0.042(2) Uani 1 1 d .
H21 H 0.4275 0.2163 0.9205 0.051 Uiso 1 1 calc R
C22 C 0.3913(2) 0.1362(5) 0.9321(4) 0.043(2) Uani 1 1 d .
C23 C 0.3873(2) 0.0607(4) 0.9376(4) 0.043(2) Uani 1 1 d .
C24 C 0.4163(3) 0.0119(4) 0.9351(4) 0.042(2) Uani 1 1 d .
C1A C 0.0073(2) 0.7965(4) 0.9506(3) 0.0325(19) Uani 1 1 d .
H1A1 H -0.0081 0.7787 0.9108 0.039 Uiso 1 1 calc R
H1A2 H 0.0096 0.7557 0.9791 0.039 Uiso 1 1 calc R
C2A C 0.0709(2) 0.8414(4) 1.0128(3) 0.0309(19) Uani 1 1 d .
H2A1 H 0.0724 0.7998 1.0404 0.037 Uiso 1 1 calc R
H2A2 H 0.0967 0.8522 1.0131 0.037 Uiso 1 1 calc R
C3A C 0.0446(2) 0.8796(4) 0.9060(3) 0.0303(19) Uani 1 1 d .
H3A1 H 0.0704 0.8910 0.9064 0.036 Uiso 1 1 calc R
H3A2 H 0.0296 0.8626 0.8658 0.036 Uiso 1 1 calc R
C4A C 0.0464(2) 0.8182(4) 0.9503(3) 0.0285(18) Uani 1 1 d .
C5A C 0.0556(3) 0.7054(5) 0.8954(5) 0.058(3) Uani 1 1 d .
C6A C 0.0856(2) 0.6498(4) 0.8923(4) 0.053(3) Uani 1 1 d .
H6A1 H 0.0905 0.6578 0.8548 0.064 Uiso 1 1 calc R
H6A2 H 0.1092 0.6603 0.9251 0.064 Uiso 1 1 calc R
C7A C 0.0756(2) 0.5702(4) 0.8956(4) 0.048(2) Uani 1 1 d .
H7A1 H 0.0529 0.5577 0.8616 0.057 Uiso 1 1 calc R
H7A2 H 0.0700 0.5613 0.9324 0.057 Uiso 1 1 calc R
C8A C 0.1086(2) 0.5210(4) 0.8948(4) 0.045(2) Uani 1 1 d .
H8A1 H 0.1136 0.5306 0.8575 0.054 Uiso 1 1 calc R
H8A2 H 0.1313 0.5366 0.9277 0.054 Uiso 1 1 calc R
C9A C 0.1039(2) 0.4378(4) 0.8999(4) 0.042(2) Uani 1 1 d .
C10A C 0.1339(2) 0.3910(4) 0.9037(4) 0.039(2) Uani 1 1 d .
C11A C 0.1697(2) 0.4172(5) 0.9045(4) 0.045(2) Uani 1 1 d .
H11A H 0.1734 0.4689 0.9020 0.054 Uiso 1 1 calc R
C12A C 0.1990(2) 0.3705(5) 0.9086(4) 0.044(2) Uani 1 1 d .
H12A H 0.2224 0.3904 0.9094 0.053 Uiso 1 1 calc R
C13A C 0.1950(2) 0.2924(5) 0.9118(4) 0.043(2) Uani 1 1 d .
C14A C 0.2243(3) 0.2442(5) 0.9167(5) 0.063(3) Uani 1 1 d .
H14A H 0.2479 0.2630 0.9171 0.075 Uiso 1 1 calc R
C15A C 0.2195(3) 0.1683(5) 0.9210(5) 0.071(3) Uani 1 1 d .
H15A H 0.2399 0.1356 0.9252 0.086 Uiso 1 1 calc R
C16A C 0.1852(3) 0.1409(5) 0.9193(4) 0.066(3) Uani 1 1 d .
H16A H 0.1822 0.0888 0.9213 0.079 Uiso 1 1 calc R
C17A C 0.1548(3) 0.1860(5) 0.9149(4) 0.049(2) Uani 1 1 d .
C18A C 0.1206(3) 0.1584(5) 0.9177(4) 0.059(3) Uani 1 1 d .
H18A H 0.1178 0.1067 0.9217 0.071 Uiso 1 1 calc R
C19A C 0.0913(3) 0.2039(5) 0.9148(4) 0.055(3) Uani 1 1 d .
H19A H 0.0685 0.1836 0.9164 0.067 Uiso 1 1 calc R
C20A C 0.0947(3) 0.2816(5) 0.9093(4) 0.044(2) Uani 1 1 d .
C21A C 0.0668(3) 0.3311(5) 0.9062(4) 0.053(3) Uani 1 1 d .
H21A H 0.0435 0.3126 0.9073 0.063 Uiso 1 1 calc R
C22A C 0.0708(3) 0.4083(5) 0.9016(4) 0.056(3) Uani 1 1 d .
H22A H 0.0503 0.4400 0.8997 0.068 Uiso 1 1 calc R
C23A C 0.1293(2) 0.3124(5) 0.9071(4) 0.040(2) Uani 1 1 d .
C24A C 0.1596(2) 0.2634(5) 0.9105(4) 0.046(2) Uani 1 1 d .
C1S C 0.2216(2) 0.5760(5) 0.1860(4) 0.051(2) Uiso 1 1 d .
H1S1 H 0.2319 0.6054 0.1602 0.062 Uiso 1 1 calc R
H1S2 H 0.2010 0.5448 0.1603 0.062 Uiso 1 1 calc R
C2S C 0.2530(3) 0.5254(5) 0.2257(4) 0.064(3) Uiso 1 1 d .
H2S1 H 0.2765 0.5541 0.2432 0.076 Uiso 1 1 calc R
H2S2 H 0.2454 0.5050 0.2583 0.076 Uiso 1 1 calc R
C3S C 0.2596(3) 0.4625(5) 0.1879(5) 0.073(3) Uiso 1 1 d .
H3S1 H 0.2651 0.4830 0.1536 0.088 Uiso 1 1 calc R
H3S2 H 0.2367 0.4314 0.1730 0.088 Uiso 1 1 calc R
C4S C 0.2933(3) 0.4151(6) 0.2262(5) 0.101(4) Uiso 1 1 d .
H4S1 H 0.3144 0.4475 0.2472 0.151 Uiso 1 1 d R
H4S2 H 0.3011 0.3812 0.2007 0.151 Uiso 1 1 d R
H4S3 H 0.2857 0.3865 0.2550 0.151 Uiso 1 1 d R
C5S C 0.1866(2) 0.5842(5) 0.2572(4) 0.050(2) Uiso 1 1 d .
H5S1 H 0.2061 0.5558 0.2877 0.060 Uiso 1 1 calc R
H5S2 H 0.1751 0.6194 0.2778 0.060 Uiso 1 1 calc R
C6S C 0.1563(3) 0.5308(5) 0.2210(4) 0.060(3) Uiso 1 1 d .
H6S1 H 0.1674 0.4945 0.2007 0.072 Uiso 1 1 calc R
H6S2 H 0.1363 0.5584 0.1906 0.072 Uiso 1 1 calc R
C7S C 0.1396(3) 0.4906(5) 0.2629(4) 0.065(3) Uiso 1 1 d .
H7S1 H 0.1297 0.5274 0.2844 0.078 Uiso 1 1 calc R
H7S2 H 0.1597 0.4618 0.2923 0.078 Uiso 1 1 calc R
C8S C 0.1077(3) 0.4381(6) 0.2278(5) 0.090(4) Uiso 1 1 d .
H8S1 H 0.0864 0.4673 0.2027 0.134 Uiso 1 1 d R
H8S2 H 0.0996 0.4084 0.2555 0.134 Uiso 1 1 d R
H8S3 H 0.1168 0.4054 0.2031 0.134 Uiso 1 1 d R
C9S C 0.1775(2) 0.6771(5) 0.1761(4) 0.045(2) Uiso 1 1 d .
H9S1 H 0.1898 0.6969 0.1487 0.055 Uiso 1 1 calc R
H9S2 H 0.1561 0.6460 0.1525 0.055 Uiso 1 1 calc R
C10S C 0.1619(2) 0.7412(5) 0.2004(4) 0.058(3) Uiso 1 1 d .
H10A H 0.1529 0.7236 0.2323 0.070 Uiso 1 1 calc R
H10B H 0.1821 0.7780 0.2175 0.070 Uiso 1 1 calc R
C11S C 0.1300(2) 0.7767(5) 0.1525(4) 0.057(3) Uiso 1 1 d .
H11B H 0.1089 0.7411 0.1385 0.069 Uiso 1 1 calc R
H11C H 0.1384 0.7886 0.1187 0.069 Uiso 1 1 calc R
C12S C 0.1159(3) 0.8474(5) 0.1731(4) 0.070(3) Uiso 1 1 d .
H12B H 0.1129 0.8387 0.2115 0.106 Uiso 1 1 d R
H12C H 0.0916 0.8616 0.1441 0.106 Uiso 1 1 d R
H12D H 0.1342 0.8872 0.1768 0.106 Uiso 1 1 d R
C13S C 0.2350(2) 0.6757(5) 0.2642(4) 0.056(3) Uiso 1 1 d .
H13A H 0.2527 0.6431 0.2938 0.068 Uiso 1 1 calc R
H13B H 0.2224 0.7076 0.2854 0.068 Uiso 1 1 calc R
C14S C 0.2579(3) 0.7255(5) 0.2358(5) 0.068(3) Uiso 1 1 d .
H14B H 0.2720 0.6946 0.2164 0.082 Uiso 1 1 calc R
H14C H 0.2407 0.7584 0.2057 0.082 Uiso 1 1 calc R
C15S C 0.2851(3) 0.7715(6) 0.2853(5) 0.075(3) Uiso 1 1 d .
H15B H 0.2711 0.7952 0.3085 0.090 Uiso 1 1 calc R
H15C H 0.3042 0.7382 0.3120 0.090 Uiso 1 1 calc R
C16S C 0.3050(3) 0.8304(6) 0.2625(5) 0.099(4) Uiso 1 1 d .
H16B H 0.3209 0.8071 0.2427 0.149 Uiso 1 1 d R
H16C H 0.3206 0.8603 0.2957 0.149 Uiso 1 1 d R
H16D H 0.2863 0.8621 0.2344 0.149 Uiso 1 1 d R
C17S C 1.0159(3) 0.8302(5) 0.2138(4) 0.060(3) Uiso 1 1 d .
H17A H 0.9948 0.8055 0.1832 0.072 Uiso 1 1 calc R
H17B H 1.0285 0.8628 0.1931 0.072 Uiso 1 1 calc R
C18S C 1.0428(3) 0.7732(5) 0.2451(5) 0.070(3) Uiso 1 1 d .
H18B H 1.0344 0.7513 0.2762 0.084 Uiso 1 1 calc R
H18C H 1.0676 0.7966 0.2647 0.084 Uiso 1 1 calc R
C19S C 1.0472(3) 0.7118(6) 0.2045(5) 0.079(3) Uiso 1 1 d .
H19B H 1.0554 0.7338 0.1731 0.094 Uiso 1 1 calc R
H19C H 1.0225 0.6881 0.1852 0.094 Uiso 1 1 calc R
C20S C 1.0756(3) 0.6526(6) 0.2368(5) 0.092(4) Uiso 1 1 d .
H20A H 1.1006 0.6751 0.2540 0.138 Uiso 1 1 d R
H20B H 1.0766 0.6138 0.2089 0.138 Uiso 1 1 d R
H20C H 1.0679 0.6310 0.2683 0.138 Uiso 1 1 d R
C21S C 0.9698(3) 0.9236(5) 0.2079(5) 0.069(3) Uiso 1 1 d .
H21B H 0.9488 0.8908 0.1856 0.083 Uiso 1 1 calc R
H21C H 0.9800 0.9465 0.1791 0.083 Uiso 1 1 calc R
C22S C 0.9543(4) 0.9841(7) 0.2365(6) 0.119(5) Uiso 1 1 d .
H22B H 0.9488 0.9638 0.2710 0.143 Uiso 1 1 calc R
H22C H 0.9733 1.0238 0.2507 0.143 Uiso 1 1 calc R
C23S C 0.9196(4) 1.0148(8) 0.1940(7) 0.125(5) Uiso 1 1 d .
H23A H 0.9189 1.0688 0.2005 0.150 Uiso 1 1 calc R
H23B H 0.9198 1.0068 0.1533 0.150 Uiso 1 1 calc R
C24S C 0.8884(5) 0.9829(9) 0.1997(8) 0.169(7) Uiso 1 1 d .
H24A H 0.8723 0.9637 0.1614 0.254 Uiso 1 1 d R
H24B H 0.8744 1.0193 0.2141 0.254 Uiso 1 1 d R
H24C H 0.8962 0.9420 0.2280 0.254 Uiso 1 1 d R
C25S C 0.9249(5) 0.7687(8) 0.7685(8) 0.134(6) Uiso 1 1 d .
H25S H 0.9330 0.7605 0.8100 0.161 Uiso 1 1 calc R
C26S C 0.8684(5) 0.8396(11) 0.7690(9) 0.210(9) Uiso 1 1 d .
H26A H 0.8456 0.8112 0.7655 0.316 Uiso 1 1 d R
H26B H 0.8612 0.8882 0.7504 0.316 Uiso 1 1 d R
H26C H 0.8833 0.8462 0.8108 0.316 Uiso 1 1 d R
C27S C 0.8732(3) 0.7953(7) 0.6729(5) 0.098(4) Uiso 1 1 d .
H27A H 0.8924 0.7870 0.6545 0.147 Uiso 1 1 d R
H27B H 0.8603 0.8423 0.6587 0.147 Uiso 1 1 d R
H27C H 0.8548 0.7548 0.6623 0.147 Uiso 1 1 d R
N1 N 0.32190(17) 0.4972(3) 0.9600(3) 0.0401(18) Uani 1 1 d .
N1A N 0.06747(18) 0.7546(3) 0.9382(3) 0.0348(16) Uani 1 1 d .
N1S N 0.20550(19) 0.6281(4) 0.2206(3) 0.0486(19) Uani 1 1 d .
N2S N 1.0000 0.8773(5) 0.2500 0.050(3) Uani 1 2 d S
N3S N 0.8914(3) 0.7984(6) 0.7387(5) 0.117(4) Uiso 1 1 d .
O1 O 0.20719(14) 0.6167(3) 0.8711(3) 0.0551(17) Uani 1 1 d .
O2 O 0.27571(13) 0.6808(3) 0.9231(2) 0.0330(13) Uani 1 1 d .
O3 O 0.24403(13) 0.6040(3) 0.9887(2) 0.0355(14) Uani 1 1 d .
O4 O 0.28100(14) 0.8262(3) 0.9333(2) 0.0381(14) Uani 1 1 d .
O5 O 0.34580(14) 0.7434(3) 0.9766(3) 0.0434(15) Uani 1 1 d .
O6 O 0.31119(12) 0.6656(2) 1.0394(2) 0.0296(12) Uani 1 1 d .
O7 O 0.28062(16) 0.5885(3) 1.1077(3) 0.0573(17) Uani 1 1 d .
O8 O 0.2500 0.7500 1.0000 0.0220(16) Uani 1 2 d S
O9 O 0.28651(14) 0.7367(3) 1.1151(2) 0.0398(14) Uani 1 1 d .
O10 O 0.31713(13) 0.8122(3) 1.0488(2) 0.0390(14) Uani 1 1 d .
O11 O 0.27616(17) 0.4426(3) 0.8819(3) 0.0583(18) Uani 1 1 d .
O1A O 0.01690(15) 0.8132(3) 1.0795(2) 0.0405(14) Uani 1 1 d .
O2A O -0.01080(13) 0.8587(2) 0.9667(2) 0.0282(12) Uani 1 1 d .
O3A O 0.05628(13) 0.9048(2) 1.0328(2) 0.0289(12) Uani 1 1 d .
O4A O 0.02985(13) 0.9587(2) 1.1126(2) 0.0320(13) Uani 1 1 d .
O5A O -0.04108(14) 0.9025(3) 0.8501(2) 0.0387(14) Uani 1 1 d .
O6A O 0.02786(13) 0.9455(2) 0.9199(2) 0.0295(12) Uani 1 1 d .
O7A O 0.09796(13) 0.9933(3) 0.9863(2) 0.0373(14) Uani 1 1 d .
O8A O 0.06830(13) 1.0474(2) 1.0639(2) 0.0313(12) Uani 1 1 d .
O9A O 0.0000 1.0000 1.0000 0.0220(16) Uani 1 2 d S
O10A O 0.03817(13) 1.0874(3) 0.9512(2) 0.0325(13) Uani 1 1 d .
O11A O 0.02278(18) 0.6998(4) 0.8614(3) 0.082(2) Uani 1 1 d .
O1S O 1.0000 0.7034(4) 0.7500 0.051(2) Uiso 1 2 d S
O2S O 0.9435(3) 0.7537(6) 0.7395(6) 0.169(5) Uiso 1 1 d .
V1 V 0.22299(4) 0.67748(7) 0.92158(6) 0.0385(4) Uani 1 1 d .
V2 V 0.30636(4) 0.75360(7) 0.98765(6) 0.0331(4) Uani 1 1 d .
V3 V 0.26484(4) 0.65728(7) 1.06464(6) 0.0376(4) Uani 1 1 d .
V1A V 0.00704(4) 0.89239(7) 1.04917(6) 0.0300(4) Uani 1 1 d .
V2A V -0.02574(3) 0.94859(7) 0.91036(6) 0.0306(4) Uani 1 1 d .
V3A V 0.05819(3) 1.00237(7) 0.99624(6) 0.0302(4) 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
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
O2 C1 C4 111.6(6) . .
O2 C1 H1A 109.3 . .
C4 C1 H1A 109.3 . .
O2 C1 H1B 109.3 . .
C4 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
O3 C2 C4 111.5(6) . .
O3 C2 H2A 109.3 . .
C4 C2 H2A 109.3 . .
O3 C2 H2B 109.3 . .
C4 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
O6 C3 C4 112.5(6) . .
O6 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
O6 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
N1 C4 C2 113.2(6) . .
N1 C4 C1 108.1(6) . .
C2 C4 C1 112.1(6) . .
N1 C4 C3 103.5(6) . .
C2 C4 C3 109.1(6) . .
C1 C4 C3 110.4(6) . .
O11 C5 N1 125.9(8) . .
O11 C5 C6 120.4(8) . .
N1 C5 C6 113.7(7) . .
C7 C6 C5 113.0(7) . .
C7 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 C8 110.3(7) . .
C6 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
C6 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C7 C8 C9 117.1(7) . .
C7 C8 H8A 108.0 . .
C9 C8 H8A 108.0 . .
C7 C8 H8B 108.0 . .
C9 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
C10 C9 C22 118.5(8) . .
C10 C9 C8 122.9(8) . .
C22 C9 C8 118.6(7) . .
C11 C10 C9 121.1(9) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C12 C11 C10 122.3(9) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C23 117.0(9) . .
C11 C12 C13 123.1(9) . .
C23 C12 C13 119.9(9) . .
C14 C13 C12 121.0(9) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 123.0(9) . .
C13 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C16 C15 C14 124.6(9) . .
C16 C15 C24 119.4(9) . .
C14 C15 C24 116.0(9) . .
C15 C16 C17 122.4(9) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C16 C17 C18 120.6(10) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C17 C18 C19 120.0(9) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C24 120.9(8) . .
C18 C19 C20 122.1(8) . .
C24 C19 C20 117.1(8) . .
C21 C20 C19 121.4(8) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 121.0(8) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C9 118.7(8) . .
C23 C22 C21 119.6(8) . .
C9 C22 C21 121.7(8) . .
C22 C23 C12 122.4(8) . .
C22 C23 C24 119.8(8) . .
C12 C23 C24 117.8(8) . .
C23 C24 C19 121.1(7) . .
C23 C24 C15 122.1(8) . .
C19 C24 C15 116.7(8) . .
O2A C1A C4A 110.3(5) . .
O2A C1A H1A1 109.6 . .
C4A C1A H1A1 109.6 . .
O2A C1A H1A2 109.6 . .
C4A C1A H1A2 109.6 . .
H1A1 C1A H1A2 108.1 . .
O3A C2A C4A 112.1(6) . .
O3A C2A H2A1 109.2 . .
C4A C2A H2A1 109.2 . .
O3A C2A H2A2 109.2 . .
C4A C2A H2A2 109.2 . .
H2A1 C2A H2A2 107.9 . .
O6A C3A C4A 111.1(6) . .
O6A C3A H3A1 109.4 . .
C4A C3A H3A1 109.4 . .
O6A C3A H3A2 109.4 . .
C4A C3A H3A2 109.4 . .
H3A1 C3A H3A2 108.0 . .
N1A C4A C3A 109.2(6) . .
N1A C4A C1A 112.6(6) . .
C3A C4A C1A 112.1(6) . .
N1A C4A C2A 102.6(6) . .
C3A C4A C2A 110.8(6) . .
C1A C4A C2A 109.3(6) . .
O11A C5A N1A 125.0(9) . .
O11A C5A C6A 120.3(9) . .
N1A C5A C6A 114.7(8) . .
C7A C6A C5A 115.1(7) . .
C7A C6A H6A1 108.5 . .
C5A C6A H6A1 108.5 . .
C7A C6A H6A2 108.5 . .
C5A C6A H6A2 108.5 . .
H6A1 C6A H6A2 107.5 . .
C6A C7A C8A 109.7(7) . .
C6A C7A H7A1 109.7 . .
C8A C7A H7A1 109.7 . .
C6A C7A H7A2 109.7 . .
C8A C7A H7A2 109.7 . .
H7A1 C7A H7A2 108.2 . .
C9A C8A C7A 116.8(7) . .
C9A C8A H8A1 108.1 . .
C7A C8A H8A1 108.1 . .
C9A C8A H8A2 108.1 . .
C7A C8A H8A2 108.1 . .
H8A1 C8A H8A2 107.3 . .
C22A C9A C10A 119.4(8) . .
C22A C9A C8A 121.4(8) . .
C10A C9A C8A 119.2(7) . .
C9A C10A C11A 123.1(8) . .
C9A C10A C23A 119.4(7) . .
C11A C10A C23A 117.4(7) . .
C12A C11A C10A 122.3(8) . .
C12A C11A H11A 118.8 . .
C10A C11A H11A 118.8 . .
C11A C12A C13A 121.3(8) . .
C11A C12A H12A 119.4 . .
C13A C12A H12A 119.4 . .
C14A C13A C12A 122.3(8) . .
C14A C13A C24A 119.1(8) . .
C12A C13A C24A 118.5(8) . .
C13A C14A C15A 120.6(9) . .
C13A C14A H14A 119.7 . .
C15A C14A H14A 119.7 . .
C16A C15A C14A 119.9(9) . .
C16A C15A H15A 120.1 . .
C14A C15A H15A 120.1 . .
C15A C16A C17A 122.5(9) . .
C15A C16A H16A 118.7 . .
C17A C16A H16A 118.7 . .
C16A C17A C18A 122.5(9) . .
C16A C17A C24A 117.6(9) . .
C18A C17A C24A 119.8(9) . .
C19A C18A C17A 121.7(9) . .
C19A C18A H18A 119.2 . .
C17A C18A H18A 119.2 . .
C18A C19A C20A 120.4(9) . .
C18A C19A H19A 119.8 . .
C20A C19A H19A 119.8 . .
C21A C20A C19A 124.2(9) . .
C21A C20A C23A 116.0(8) . .
C19A C20A C23A 119.8(8) . .
C20A C21A C22A 123.6(8) . .
C20A C21A H21A 118.2 . .
C22A C21A H21A 118.2 . .
C9A C22A C21A 120.5(8) . .
C9A C22A H22A 119.7 . .
C21A C22A H22A 119.7 . .
C24A C23A C20A 118.7(8) . .
C24A C23A C10A 120.3(7) . .
C20A C23A C10A 121.0(8) . .
C17A C24A C13A 120.3(8) . .
C17A C24A C23A 119.6(8) . .
C13A C24A C23A 120.1(8) . .
N1S C1S C2S 113.3(7) . .
N1S C1S H1S1 108.9 . .
C2S C1S H1S1 108.9 . .
N1S C1S H1S2 108.9 . .
C2S C1S H1S2 108.9 . .
H1S1 C1S H1S2 107.7 . .
C3S C2S C1S 108.6(8) . .
C3S C2S H2S1 110.0 . .
C1S C2S H2S1 110.0 . .
C3S C2S H2S2 110.0 . .
C1S C2S H2S2 110.0 . .
H2S1 C2S H2S2 108.3 . .
C2S C3S C4S 108.9(9) . .
C2S C3S H3S1 109.9 . .
C4S C3S H3S1 109.9 . .
C2S C3S H3S2 109.9 . .
C4S C3S H3S2 109.9 . .
H3S1 C3S H3S2 108.3 . .
C3S C4S H4S1 109.6 . .
C3S C4S H4S2 109.4 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.4 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
C6S C5S N1S 114.0(7) . .
C6S C5S H5S1 108.8 . .
N1S C5S H5S1 108.8 . .
C6S C5S H5S2 108.8 . .
N1S C5S H5S2 108.8 . .
H5S1 C5S H5S2 107.7 . .
C5S C6S C7S 108.7(8) . .
C5S C6S H6S1 110.0 . .
C7S C6S H6S1 110.0 . .
C5S C6S H6S2 110.0 . .
C7S C6S H6S2 110.0 . .
H6S1 C6S H6S2 108.3 . .
C6S C7S C8S 110.6(8) . .
C6S C7S H7S1 109.5 . .
C8S C7S H7S1 109.5 . .
C6S C7S H7S2 109.5 . .
C8S C7S H7S2 109.5 . .
H7S1 C7S H7S2 108.1 . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.4 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
C10S C9S N1S 116.7(7) . .
C10S C9S H9S1 108.1 . .
N1S C9S H9S1 108.1 . .
C10S C9S H9S2 108.1 . .
N1S C9S H9S2 108.1 . .
H9S1 C9S H9S2 107.3 . .
C11S C10S C9S 110.4(8) . .
C11S C10S H10A 109.6 . .
C9S C10S H10A 109.6 . .
C11S C10S H10B 109.6 . .
C9S C10S H10B 109.6 . .
H10A C10S H10B 108.1 . .
C10S C11S C12S 112.7(8) . .
C10S C11S H11B 109.1 . .
C12S C11S H11B 109.1 . .
C10S C11S H11C 109.1 . .
C12S C11S H11C 109.1 . .
H11B C11S H11C 107.8 . .
C11S C12S H12B 109.5 . .
C11S C12S H12C 109.4 . .
H12B C12S H12C 109.5 . .
C11S C12S H12D 109.5 . .
H12B C12S H12D 109.5 . .
H12C C12S H12D 109.5 . .
N1S C13S C14S 114.4(7) . .
N1S C13S H13A 108.7 . .
C14S C13S H13A 108.7 . .
N1S C13S H13B 108.7 . .
C14S C13S H13B 108.7 . .
H13A C13S H13B 107.6 . .
C15S C14S C13S 107.6(8) . .
C15S C14S H14B 110.2 . .
C13S C14S H14B 110.2 . .
C15S C14S H14C 110.2 . .
C13S C14S H14C 110.2 . .
H14B C14S H14C 108.5 . .
C16S C15S C14S 112.9(9) . .
C16S C15S H15B 109.0 . .
C14S C15S H15B 109.0 . .
C16S C15S H15C 109.0 . .
C14S C15S H15C 109.0 . .
H15B C15S H15C 107.8 . .
C15S C16S H16B 109.5 . .
C15S C16S H16C 109.4 . .
H16B C16S H16C 109.5 . .
C15S C16S H16D 109.5 . .
H16B C16S H16D 109.5 . .
H16C C16S H16D 109.5 . .
C18S C17S N2S 116.9(8) . .
C18S C17S H17A 108.1 . .
N2S C17S H17A 108.1 . .
C18S C17S H17B 108.1 . .
N2S C17S H17B 108.1 . .
H17A C17S H17B 107.3 . .
C17S C18S C19S 113.0(9) . .
C17S C18S H18B 109.0 . .
C19S C18S H18B 109.0 . .
C17S C18S H18C 109.0 . .
C19S C18S H18C 109.0 . .
H18B C18S H18C 107.8 . .
C18S C19S C20S 113.3(9) . .
C18S C19S H19B 108.9 . .
C20S C19S H19B 108.9 . .
C18S C19S H19C 108.9 . .
C20S C19S H19C 108.9 . .
H19B C19S H19C 107.7 . .
C19S C20S H20A 109.5 . .
C19S C20S H20B 109.6 . .
H20A C20S H20B 109.5 . .
C19S C20S H20C 109.4 . .
H20A C20S H20C 109.5 . .
H20B C20S H20C 109.5 . .
N2S C21S C22S 114.9(9) . .
N2S C21S H21B 108.5 . .
C22S C21S H21B 108.5 . .
N2S C21S H21C 108.5 . .
C22S C21S H21C 108.5 . .
H21B C21S H21C 107.5 . .
C23S C22S C21S 110.4(12) . .
C23S C22S H22B 109.6 . .
C21S C22S H22B 109.6 . .
C23S C22S H22C 109.6 . .
C21S C22S H22C 109.6 . .
H22B C22S H22C 108.1 . .
C24S C23S C22S 111.5(14) . .
C24S C23S H23A 109.3 . .
C22S C23S H23A 109.3 . .
C24S C23S H23B 109.3 . .
C22S C23S H23B 109.3 . .
H23A C23S H23B 108.0 . .
C23S C24S H24A 109.8 . .
C23S C24S H24B 109.9 . .
H24A C24S H24B 109.5 . .
C23S C24S H24C 108.7 . .
H24A C24S H24C 109.5 . .
H24B C24S H24C 109.5 . .
O2S C25S N3S 114.8(18) . .
O2S C25S H25S 122.6 . .
N3S C25S H25S 122.6 . .
N3S C26S H26A 109.4 . .
N3S C26S H26B 109.7 . .
H26A C26S H26B 109.5 . .
N3S C26S H26C 109.3 . .
H26A C26S H26C 109.5 . .
H26B C26S H26C 109.5 . .
N3S C27S H27A 109.6 . .
N3S C27S H27B 109.3 . .
H27A C27S H27B 109.5 . .
N3S C27S H27C 109.5 . .
H27A C27S H27C 109.5 . .
H27B C27S H27C 109.5 . .
C5 N1 C4 124.0(7) . .
C5A N1A C4A 127.7(7) . .
C9S N1S C1S 106.9(6) . .
C9S N1S C13S 109.4(6) . .
C1S N1S C13S 113.4(7) . .
C9S N1S C5S 111.2(7) . .
C1S N1S C5S 110.2(6) . .
C13S N1S C5S 105.9(6) . .
C17S N2S C17S 109.7(10) 2_755 .
C17S N2S C21S 107.0(5) 2_755 2_755
C17S N2S C21S 110.6(5) . 2_755
C17S N2S C21S 110.6(5) 2_755 .
C17S N2S C21S 107.0(5) . .
C21S N2S C21S 112.1(10) 2_755 .
C25S N3S C27S 124.5(13) . .
C25S N3S C26S 122.2(15) . .
C27S N3S C26S 113.2(12) . .
C1 O2 V1 119.2(4) . .
C1 O2 V2 117.7(4) . .
V1 O2 V2 109.8(2) . .
C2 O3 V3 119.8(5) . .
C2 O3 V1 117.4(5) . .
V3 O3 V1 110.0(2) . .
V3 O4 V2 111.9(3) 7_567 .
C3 O6 V2 119.5(4) . .
C3 O6 V3 117.1(4) . .
V2 O6 V3 109.8(2) . .
V3 O8 V3 180.0 7_567 .
V3 O8 V1 85.28(5) 7_567 .
V3 O8 V1 94.72(5) . .
V3 O8 V1 94.72(5) 7_567 7_567
V3 O8 V1 85.28(5) . 7_567
V1 O8 V1 180.0 . 7_567
V3 O8 V2 84.97(5) 7_567 .
V3 O8 V2 95.03(5) . .
V1 O8 V2 95.06(5) . .
V1 O8 V2 84.94(5) 7_567 .
V3 O8 V2 95.03(5) 7_567 7_567
V3 O8 V2 84.97(5) . 7_567
V1 O8 V2 84.94(5) . 7_567
V1 O8 V2 95.06(5) 7_567 7_567
V2 O8 V2 179.998(1) . 7_567
V1 O9 V3 112.3(3) 7_567 .
V2 O10 V1 112.9(2) . 7_567
C1A O2A V1A 118.9(4) . .
C1A O2A V2A 119.2(4) . .
V1A O2A V2A 110.0(2) . .
C2A O3A V3A 119.4(4) . .
C2A O3A V1A 117.2(4) . .
V3A O3A V1A 110.8(2) . .
V2A O4A V1A 112.4(3) 5_577 .
C3A O6A V2A 120.9(4) . .
C3A O6A V3A 117.4(4) . .
V2A O6A V3A 109.1(2) . .
V3A O8A V2A 112.2(2) . 5_577
V3A O9A V3A 180.0 5_577 .
V3A O9A V2A 94.72(5) 5_577 5_577
V3A O9A V2A 85.29(5) . 5_577
V3A O9A V2A 85.28(5) 5_577 .
V3A O9A V2A 94.72(5) . .
V2A O9A V2A 180.00(7) 5_577 .
V3A O9A V1A 95.44(5) 5_577 5_577
V3A O9A V1A 84.56(5) . 5_577
V2A O9A V1A 94.72(5) 5_577 5_577
V2A O9A V1A 85.28(5) . 5_577
V3A O9A V1A 84.56(5) 5_577 .
V3A O9A V1A 95.44(5) . .
V2A O9A V1A 85.28(5) 5_577 .
V2A O9A V1A 94.73(5) . .
V1A O9A V1A 180.0 5_577 .
V1A O10A V3A 112.1(2) 5_577 .
O1 V1 O9 105.4(3) . 7_567
O1 V1 O10 102.3(3) . 7_567
O9 V1 O10 92.8(2) 7_567 7_567
O1 V1 O2 98.7(2) . .
O9 V1 O2 90.9(2) 7_567 .
O10 V1 O2 156.9(2) 7_567 .
O1 V1 O3 95.7(3) . .
O9 V1 O3 158.7(2) 7_567 .
O10 V1 O3 85.0(2) 7_567 .
O2 V1 O3 83.34(19) . .
O1 V1 O8 172.0(2) . .
O9 V1 O8 82.12(17) 7_567 .
O10 V1 O8 79.62(15) 7_567 .
O2 V1 O8 78.27(15) . .
O3 V1 O8 76.66(14) . .
O1 V1 V3 140.1(2) . 7_567
O9 V1 V3 35.08(17) 7_567 7_567
O10 V1 V3 88.43(15) 7_567 7_567
O2 V1 V3 81.54(14) . 7_567
O3 V1 V3 123.65(15) . 7_567
O8 V1 V3 47.16(4) . 7_567
O1 V1 V2 134.2(2) . 7_567
O9 V1 V2 86.31(17) 7_567 7_567
O10 V1 V2 32.06(15) 7_567 7_567
O2 V1 V2 125.70(15) . 7_567
O3 V1 V2 80.60(14) . 7_567
O8 V1 V2 47.61(4) . 7_567
V3 V1 V2 66.01(4) 7_567 7_567
O5 V2 O10 104.1(3) . .
O5 V2 O4 104.4(2) . .
O10 V2 O4 94.6(2) . .
O5 V2 O6 96.7(2) . .
O10 V2 O6 90.7(2) . .
O4 V2 O6 156.2(2) . .
O5 V2 O2 96.8(2) . .
O10 V2 O2 158.7(2) . .
O4 V2 O2 84.1(2) . .
O6 V2 O2 82.52(19) . .
O5 V2 O8 171.52(19) . .
O10 V2 O8 82.42(16) . .
O4 V2 O8 80.14(15) . .
O6 V2 O8 77.60(13) . .
O2 V2 O8 76.43(14) . .
O5 V2 V3 137.4(2) . 7_567
O10 V2 V3 87.02(16) . 7_567
O4 V2 V3 33.02(15) . 7_567
O6 V2 V3 124.61(14) . 7_567
O2 V2 V3 80.40(14) . 7_567
O8 V2 V3 47.24(3) . 7_567
O5 V2 V1 138.6(2) . 7_567
O10 V2 V1 35.03(16) . 7_567
O4 V2 V1 89.38(16) . 7_567
O6 V2 V1 81.80(14) . 7_567
O2 V2 V1 123.72(14) . 7_567
O8 V2 V1 47.45(4) . 7_567
V3 V2 V1 65.79(5) 7_567 7_567
O7 V3 O4 105.5(3) . 7_567
O7 V3 O9 101.0(3) . .
O4 V3 O9 94.0(2) 7_567 .
O7 V3 O3 99.4(3) . .
O4 V3 O3 91.2(2) 7_567 .
O9 V3 O3 156.8(2) . .
O7 V3 O6 94.6(2) . .
O4 V3 O6 159.7(2) 7_567 .
O9 V3 O6 84.6(2) . .
O3 V3 O6 82.81(19) . .
O7 V3 O8 171.5(2) . .
O4 V3 O8 82.81(16) 7_567 .
O9 V3 O8 80.05(16) . .
O3 V3 O8 78.15(15) . .
O6 V3 O8 77.03(13) . .
O7 V3 V2 140.3(2) . 7_567
O4 V3 V2 35.13(16) 7_567 7_567
O9 V3 V2 89.62(16) . 7_567
O3 V3 V2 81.68(14) . 7_567
O6 V3 V2 124.62(14) . 7_567
O8 V3 V2 47.80(4) . 7_567
O7 V3 V1 133.5(2) . 7_567
O4 V3 V1 86.81(16) 7_567 7_567
O9 V3 V1 32.60(15) . 7_567
O3 V3 V1 125.52(15) . 7_567
O6 V3 V1 81.12(13) . 7_567
O8 V3 V1 47.56(4) . 7_567
V2 V3 V1 66.37(4) 7_567 7_567
O1A V1A O10A 105.5(2) . 5_577
O1A V1A O4A 103.1(2) . .
O10A V1A O4A 92.8(2) 5_577 .
O1A V1A O2A 97.5(2) . .
O10A V1A O2A 93.3(2) 5_577 .
O4A V1A O2A 156.0(2) . .
O1A V1A O3A 95.8(2) . .
O10A V1A O3A 158.6(2) 5_577 .
O4A V1A O3A 83.7(2) . .
O2A V1A O3A 82.2(2) . .
O1A V1A O9A 171.1(2) . .
O10A V1A O9A 82.75(16) 5_577 .
O4A V1A O9A 79.45(14) . .
O2A V1A O9A 78.34(14) . .
O3A V1A O9A 75.89(13) . .
O1A V1A V3A 140.4(2) . 5_577
O10A V1A V3A 35.48(16) 5_577 5_577
O4A V1A V3A 89.17(14) . 5_577
O2A V1A V3A 82.53(14) . 5_577
O3A V1A V3A 123.20(14) . 5_577
O9A V1A V3A 47.48(3) . 5_577
O1A V1A V2A 135.3(2) . 5_577
O10A V1A V2A 85.67(16) 5_577 5_577
O4A V1A V2A 32.24(14) . 5_577
O2A V1A V2A 125.44(14) . 5_577
O3A V1A V2A 80.16(13) . 5_577
O9A V1A V2A 47.35(3) . 5_577
V3A V1A V2A 65.88(4) 5_577 5_577
O5A V2A O4A 104.2(2) . 5_577
O5A V2A O8A 103.1(2) . 5_577
O4A V2A O8A 94.1(2) 5_577 5_577
O5A V2A O6A 97.7(2) . .
O4A V2A O6A 92.4(2) 5_577 .
O8A V2A O6A 155.9(2) 5_577 .
O5A V2A O2A 96.9(2) . .
O4A V2A O2A 158.8(2) 5_577 .
O8A V2A O2A 83.70(19) 5_577 .
O6A V2A O2A 81.87(19) . .
O5A V2A O9A 172.58(19) . .
O4A V2A O9A 82.56(17) 5_577 .
O8A V2A O9A 79.13(15) 5_577 .
O6A V2A O9A 78.74(15) . .
O2A V2A O9A 76.26(14) . .
O5A V2A V3A 135.21(19) . 5_577
O4A V2A V3A 86.50(16) 5_577 5_577
O8A V2A V3A 32.15(14) 5_577 5_577
O6A V2A V3A 125.58(15) . 5_577
O2A V2A V3A 80.41(13) . 5_577
O9A V2A V3A 47.13(3) . 5_577
O5A V2A V1A 139.08(19) . 5_577
O4A V2A V1A 35.34(16) 5_577 5_577
O8A V2A V1A 89.43(14) 5_577 5_577
O6A V2A V1A 82.58(14) . 5_577
O2A V2A V1A 123.41(14) . 5_577
O9A V2A V1A 47.37(3) . 5_577
V3A V2A V1A 66.08(4) 5_577 5_577
O7A V3A O8A 105.4(2) . .
O7A V3A O10A 102.2(2) . .
O8A V3A O10A 94.2(2) . .
O7A V3A O3A 98.6(2) . .
O8A V3A O3A 91.8(2) . .
O10A V3A O3A 155.9(2) . .
O7A V3A O6A 94.7(2) . .
O8A V3A O6A 159.7(2) . .
O10A V3A O6A 84.4(2) . .
O3A V3A O6A 81.92(19) . .
O7A V3A O9A 170.86(19) . .
O8A V3A O9A 83.10(16) . .
O10A V3A O9A 80.18(14) . .
O3A V3A O9A 77.37(14) . .
O6A V3A O9A 76.69(13) . .
O7A V3A V1A 134.59(19) . 5_577
O8A V3A V1A 86.43(16) . 5_577
O10A V3A V1A 32.42(14) . 5_577
O3A V3A V1A 125.15(14) . 5_577
O6A V3A V1A 81.57(13) . 5_577
O9A V3A V1A 47.96(3) . 5_577
O7A V3A V2A 140.5(2) . 5_577
O8A V3A V2A 35.68(15) . 5_577
O10A V3A V2A 90.16(15) . 5_577
O3A V3A V2A 81.26(14) . 5_577
O6A V3A V2A 124.02(14) . 5_577
O9A V3A V2A 47.58(3) . 5_577
V1A V3A V2A 66.30(4) 5_577 5_577
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.435(8) .
C1 C4 1.529(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O3 1.441(8) .
C2 C4 1.524(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O6 1.445(8) .
C3 C4 1.537(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N1 1.476(9) .
C5 O11 1.231(9) .
C5 N1 1.351(10) .
C5 C6 1.524(11) .
C6 C7 1.499(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.533(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.539(11) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.382(11) .
C9 C22 1.418(11) .
C10 C11 1.372(12) .
C10 H10 0.9500 .
C11 C12 1.371(12) .
C11 H11 0.9500 .
C12 C23 1.404(11) .
C12 C13 1.450(12) .
C13 C14 1.329(12) .
C13 H13 0.9500 .
C14 C15 1.422(12) .
C14 H14 0.9500 .
C15 C16 1.367(12) .
C15 C24 1.457(11) .
C16 C17 1.371(13) .
C16 H16 0.9500 .
C17 C18 1.379(12) .
C17 H17 0.9500 .
C18 C19 1.392(11) .
C18 H18 0.9500 .
C19 C24 1.434(11) .
C19 C20 1.435(11) .
C20 C21 1.364(11) .
C20 H20 0.9500 .
C21 C22 1.434(11) .
C21 H21 0.9500 .
C22 C23 1.385(11) .
C23 C24 1.423(11) .
C1A O2A 1.438(8) .
C1A C4A 1.526(9) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A O3A 1.424(8) .
C2A C4A 1.533(10) .
C2A H2A1 0.9900 .
C2A H2A2 0.9900 .
C3A O6A 1.438(8) .
C3A C4A 1.524(10) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A N1A 1.482(9) .
C5A O11A 1.236(10) .
C5A N1A 1.318(11) .
C5A C6A 1.535(11) .
C6A C7A 1.496(11) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A C8A 1.536(10) .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A C9A 1.524(10) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C22A 1.372(11) .
C9A C10A 1.394(10) .
C10A C11A 1.425(10) .
C10A C23A 1.439(10) .
C11A C12A 1.367(11) .
C11A H11A 0.9500 .
C12A C13A 1.424(11) .
C12A H12A 0.9500 .
C13A C14A 1.379(11) .
C13A C24A 1.424(11) .
C14A C15A 1.393(12) .
C14A H14A 0.9500 .
C15A C16A 1.374(13) .
C15A H15A 0.9500 .
C16A C17A 1.383(12) .
C16A H16A 0.9500 .
C17A C18A 1.407(12) .
C17A C24A 1.420(11) .
C18A C19A 1.359(12) .
C18A H18A 0.9500 .
C19A C20A 1.421(11) .
C19A H19A 0.9500 .
C20A C21A 1.363(11) .
C20A C23A 1.436(11) .
C21A C22A 1.412(12) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
C23A C24A 1.428(11) .
C1S N1S 1.512(10) .
C1S C2S 1.546(12) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S C3S 1.527(12) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.552(13) .
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
C5S C6S 1.524(11) .
C5S N1S 1.528(10) .
C5S H5S1 0.9900 .
C5S H5S2 0.9900 .
C6S C7S 1.537(12) .
C6S H6S1 0.9900 .
C6S H6S2 0.9900 .
C7S C8S 1.542(13) .
C7S H7S1 0.9900 .
C7S H7S2 0.9900 .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
C9S C10S 1.502(11) .
C9S N1S 1.511(10) .
C9S H9S1 0.9900 .
C9S H9S2 0.9900 .
C10S C11S 1.502(12) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.529(12) .
C11S H11B 0.9900 .
C11S H11C 0.9900 .
C12S H12B 0.9800 .
C12S H12C 0.9800 .
C12S H12D 0.9800 .
C13S N1S 1.513(10) .
C13S C14S 1.555(12) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S C15S 1.528(13) .
C14S H14B 0.9900 .
C14S H14C 0.9900 .
C15S C16S 1.507(13) .
C15S H15B 0.9900 .
C15S H15C 0.9900 .
C16S H16B 0.9800 .
C16S H16C 0.9800 .
C16S H16D 0.9800 .
C17S C18S 1.463(12) .
C17S N2S 1.482(10) .
C17S H17A 0.9900 .
C17S H17B 0.9900 .
C18S C19S 1.525(13) .
C18S H18B 0.9900 .
C18S H18C 0.9900 .
C19S C20S 1.527(13) .
C19S H19B 0.9900 .
C19S H19C 0.9900 .
C20S H20A 0.9800 .
C20S H20B 0.9800 .
C20S H20C 0.9800 .
C21S N2S 1.498(10) .
C21S C22S 1.510(14) .
C21S H21B 0.9900 .
C21S H21C 0.9900 .
C22S C23S 1.469(16) .
C22S H22B 0.9900 .
C22S H22C 0.9900 .
C23S C24S 1.361(17) .
C23S H23A 0.9900 .
C23S H23B 0.9900 .
C24S H24A 0.9800 .
C24S H24B 0.9800 .
C24S H24C 0.9800 .
C25S O2S 1.176(16) .
C25S N3S 1.337(16) .
C25S H25S 0.9500 .
C26S N3S 1.506(19) .
C26S H26A 0.9800 .
C26S H26B 0.9800 .
C26S H26C 0.9800 .
C27S N3S 1.498(14) .
C27S H27A 0.9800 .
C27S H27B 0.9800 .
C27S H27C 0.9800 .
N2S C17S 1.482(10) 2_755
N2S C21S 1.498(10) 2_755
O1 V1 1.596(5) .
O2 V1 1.978(5) .
O2 V2 2.064(5) .
O3 V3 1.976(5) .
O3 V1 2.033(5) .
O4 V3 1.772(5) 7_567
O4 V2 1.872(5) .
O5 V2 1.608(5) .
O6 V2 1.989(5) .
O6 V3 2.041(5) .
O7 V3 1.599(5) .
O8 V3 2.2249(13) 7_567
O8 V3 2.2249(13) .
O8 V1 2.2393(13) .
O8 V1 2.2393(13) 7_567
O8 V2 2.2450(12) .
O8 V2 2.2451(12) 7_567
O9 V1 1.761(5) 7_567
O9 V3 1.879(5) .
O10 V2 1.745(5) .
O10 V1 1.887(5) 7_567
O1A V1A 1.593(5) .
O2A V1A 1.962(5) .
O2A V2A 2.068(5) .
O3A V3A 1.982(5) .
O3A V1A 2.038(5) .
O4A V2A 1.755(5) 5_577
O4A V1A 1.903(5) .
O5A V2A 1.601(5) .
O6A V2A 1.958(5) .
O6A V3A 2.079(5) .
O7A V3A 1.606(5) .
O8A V3A 1.741(5) .
O8A V2A 1.908(5) 5_577
O9A V3A 2.2281(12) 5_577
O9A V3A 2.2281(12) .
O9A V2A 2.2442(13) 5_577
O9A V2A 2.2442(13) .
O9A V1A 2.2451(12) 5_577
O9A V1A 2.2451(12) .
O10A V1A 1.741(5) 5_577
O10A V3A 1.885(5) .
V1 O9 1.761(5) 7_567
V1 O10 1.887(5) 7_567
V1 V3 3.0240(19) 7_567
V1 V2 3.0280(19) 7_567
V2 V3 3.0189(18) 7_567
V2 V1 3.0279(19) 7_567
V3 O4 1.772(5) 7_567
V3 V2 3.0190(18) 7_567
V3 V1 3.0240(19) 7_567
V1A O10A 1.741(5) 5_577
V1A V3A 3.0094(17) 5_577
V1A V2A 3.0409(18) 5_577
V2A O4A 1.755(5) 5_577
V2A O8A 1.908(5) 5_577
V2A V3A 3.0296(18) 5_577
V2A V1A 3.0409(18) 5_577
V3A V1A 3.0093(17) 5_577
V3A V2A 3.0297(18) 5_577
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_4
O3 C2 C4 N1 176.7(6) . .
O3 C2 C4 C1 -60.7(9) . .
O3 C2 C4 C3 61.9(8) . .
O2 C1 C4 N1 -174.6(6) . .
O2 C1 C4 C2 59.9(8) . .
O2 C1 C4 C3 -62.0(8) . .
O6 C3 C4 N1 176.1(6) . .
O6 C3 C4 C2 -63.0(8) . .
O6 C3 C4 C1 60.6(8) . .
O11 C5 C6 C7 -68.0(12) . .
N1 C5 C6 C7 111.0(9) . .
C5 C6 C7 C8 -175.7(7) . .
C6 C7 C8 C9 -172.4(8) . .
C7 C8 C9 C10 -0.4(12) . .
C7 C8 C9 C22 -180.0(7) . .
C22 C9 C10 C11 -1.4(13) . .
C8 C9 C10 C11 179.0(8) . .
C9 C10 C11 C12 0.5(14) . .
C10 C11 C12 C23 -0.4(14) . .
C10 C11 C12 C13 179.4(9) . .
C11 C12 C13 C14 179.5(9) . .
C23 C12 C13 C14 -0.7(14) . .
C12 C13 C14 C15 1.4(15) . .
C13 C14 C15 C16 179.5(10) . .
C13 C14 C15 C24 -2.1(14) . .
C14 C15 C16 C17 179.7(10) . .
C24 C15 C16 C17 1.3(15) . .
C15 C16 C17 C18 0.8(16) . .
C16 C17 C18 C19 -1.2(16) . .
C17 C18 C19 C24 -0.6(14) . .
C17 C18 C19 C20 -179.9(9) . .
C18 C19 C20 C21 -179.9(9) . .
C24 C19 C20 C21 0.7(13) . .
C19 C20 C21 C22 0.2(14) . .
C10 C9 C22 C23 2.2(12) . .
C8 C9 C22 C23 -178.2(8) . .
C10 C9 C22 C21 -178.6(8) . .
C8 C9 C22 C21 1.1(12) . .
C20 C21 C22 C23 -0.2(13) . .
C20 C21 C22 C9 -179.4(8) . .
C9 C22 C23 C12 -2.1(13) . .
C21 C22 C23 C12 178.6(8) . .
C9 C22 C23 C24 178.6(7) . .
C21 C22 C23 C24 -0.6(13) . .
C11 C12 C23 C22 1.2(13) . .
C13 C12 C23 C22 -178.6(8) . .
C11 C12 C23 C24 -179.5(8) . .
C13 C12 C23 C24 0.7(12) . .
C22 C23 C24 C19 1.5(13) . .
C12 C23 C24 C19 -177.7(8) . .
C22 C23 C24 C15 177.9(8) . .
C12 C23 C24 C15 -1.4(12) . .
C18 C19 C24 C23 179.1(8) . .
C20 C19 C24 C23 -1.5(12) . .
C18 C19 C24 C15 2.6(12) . .
C20 C19 C24 C15 -178.0(8) . .
C16 C15 C24 C23 -179.4(8) . .
C14 C15 C24 C23 2.1(13) . .
C16 C15 C24 C19 -2.9(12) . .
C14 C15 C24 C19 178.5(8) . .
O6A C3A C4A N1A -173.9(6) . .
O6A C3A C4A C1A 60.7(8) . .
O6A C3A C4A C2A -61.6(8) . .
O2A C1A C4A N1A 175.7(6) . .
O2A C1A C4A C3A -60.7(8) . .
O2A C1A C4A C2A 62.5(8) . .
O3A C2A C4A N1A 177.7(5) . .
O3A C2A C4A C3A 61.3(7) . .
O3A C2A C4A C1A -62.7(7) . .
O11A C5A C6A C7A -53.1(13) . .
N1A C5A C6A C7A 123.6(9) . .
C5A C6A C7A C8A -177.5(8) . .
C6A C7A C8A C9A 178.1(8) . .
C7A C8A C9A C22A 3.7(13) . .
C7A C8A C9A C10A -175.3(8) . .
C22A C9A C10A C11A -177.6(8) . .
C8A C9A C10A C11A 1.5(13) . .
C22A C9A C10A C23A 2.4(13) . .
C8A C9A C10A C23A -178.5(8) . .
C9A C10A C11A C12A 179.6(8) . .
C23A C10A C11A C12A -0.4(12) . .
C10A C11A C12A C13A 0.6(13) . .
C11A C12A C13A C14A -179.2(9) . .
C11A C12A C13A C24A 0.2(13) . .
C12A C13A C14A C15A 178.6(9) . .
C24A C13A C14A C15A -0.8(15) . .
C13A C14A C15A C16A 1.2(16) . .
C14A C15A C16A C17A -1.7(17) . .
C15A C16A C17A C18A -175.1(10) . .
C15A C16A C17A C24A 1.7(15) . .
C16A C17A C18A C19A 178.3(9) . .
C24A C17A C18A C19A 1.6(14) . .
C17A C18A C19A C20A -0.5(15) . .
C18A C19A C20A C21A -179.8(9) . .
C18A C19A C20A C23A -0.4(13) . .
C19A C20A C21A C22A 179.1(9) . .
C23A C20A C21A C22A -0.4(14) . .
C10A C9A C22A C21A -1.1(13) . .
C8A C9A C22A C21A 179.8(8) . .
C20A C21A C22A C9A 0.1(15) . .
C21A C20A C23A C24A 179.6(8) . .
C19A C20A C23A C24A 0.1(12) . .
C21A C20A C23A C10A 1.8(12) . .
C19A C20A C23A C10A -177.7(8) . .
C9A C10A C23A C24A 179.4(8) . .
C11A C10A C23A C24A -0.6(12) . .
C9A C10A C23A C20A -2.8(12) . .
C11A C10A C23A C20A 177.2(7) . .
C16A C17A C24A C13A -1.2(13) . .
C18A C17A C24A C13A 175.6(8) . .
C16A C17A C24A C23A -178.7(8) . .
C18A C17A C24A C23A -1.8(13) . .
C14A C13A C24A C17A 0.8(13) . .
C12A C13A C24A C17A -178.6(8) . .
C14A C13A C24A C23A 178.2(8) . .
C12A C13A C24A C23A -1.2(12) . .
C20A C23A C24A C17A 1.0(12) . .
C10A C23A C24A C17A 178.8(8) . .
C20A C23A C24A C13A -176.5(8) . .
C10A C23A C24A C13A 1.4(12) . .
N1S C1S C2S C3S 165.0(8) . .
C1S C2S C3S C4S 175.4(8) . .
N1S C5S C6S C7S -179.9(7) . .
C5S C6S C7S C8S 177.7(8) . .
N1S C9S C10S C11S -170.4(7) . .
C9S C10S C11S C12S -173.6(8) . .
N1S C13S C14S C15S 178.0(7) . .
C13S C14S C15S C16S -171.4(9) . .
N2S C17S C18S C19S 160.0(8) . .
C17S C18S C19S C20S 179.4(9) . .
N2S C21S C22S C23S -167.3(10) . .
C21S C22S C23S C24S 96.1(16) . .
O11 C5 N1 C4 -11.0(14) . .
C6 C5 N1 C4 170.0(7) . .
C2 C4 N1 C5 59.8(10) . .
C1 C4 N1 C5 -65.0(9) . .
C3 C4 N1 C5 177.9(7) . .
O11A C5A N1A C4A -8.2(15) . .
C6A C5A N1A C4A 175.3(7) . .
C3A C4A N1A C5A -76.3(10) . .
C1A C4A N1A C5A 48.9(11) . .
C2A C4A N1A C5A 166.2(8) . .
C10S C9S N1S C1S -171.2(7) . .
C10S C9S N1S C13S -48.1(10) . .
C10S C9S N1S C5S 68.5(9) . .
C2S C1S N1S C9S 175.9(7) . .
C2S C1S N1S C13S 55.3(10) . .
C2S C1S N1S C5S -63.1(9) . .
C14S C13S N1S C9S -60.1(9) . .
C14S C13S N1S C1S 59.1(10) . .
C14S C13S N1S C5S -180.0(7) . .
C6S C5S N1S C9S 62.8(9) . .
C6S C5S N1S C1S -55.5(9) . .
C6S C5S N1S C13S -178.5(7) . .
C18S C17S N2S C17S -52.6(7) . 2_755
C18S C17S N2S C21S 65.2(11) . 2_755
C18S C17S N2S C21S -172.5(8) . .
C22S C21S N2S C17S 69.7(12) . 2_755
C22S C21S N2S C17S -170.8(9) . .
C22S C21S N2S C21S -49.5(8) . 2_755
O2S C25S N3S C27S 16(2) . .
O2S C25S N3S C26S -163.1(15) . .
C4 C1 O2 V1 -67.9(7) . .
C4 C1 O2 V2 69.1(7) . .
C4 C2 O3 V3 -70.3(7) . .
C4 C2 O3 V1 67.5(7) . .
C4 C3 O6 V2 -68.2(7) . .
C4 C3 O6 V3 68.4(7) . .
C4A C1A O2A V1A -72.5(7) . .
C4A C1A O2A V2A 66.6(7) . .
C4A C2A O3A V3A -70.0(6) . .
C4A C2A O3A V1A 68.6(7) . .
C4A C3A O6A V2A -69.3(7) . .
C4A C3A O6A V3A 68.5(6) . .
C1 O2 V1 O1 -37.9(6) . .
V2 O2 V1 O1 -178.0(3) . .
C1 O2 V1 O9 -143.6(5) . 7_567
V2 O2 V1 O9 76.3(3) . 7_567
C1 O2 V1 O10 117.2(7) . 7_567
V2 O2 V1 O10 -22.9(7) . 7_567
C1 O2 V1 O3 56.9(5) . .
V2 O2 V1 O3 -83.2(2) . .
C1 O2 V1 O8 134.6(5) . .
V2 O2 V1 O8 -5.50(17) . .
C1 O2 V1 V3 -177.5(5) . 7_567
V2 O2 V1 V3 42.34(18) . 7_567
C1 O2 V1 V2 130.3(5) . 7_567
V2 O2 V1 V2 -9.8(3) . 7_567
C2 O3 V1 O1 41.7(5) . .
V3 O3 V1 O1 -176.6(3) . .
C2 O3 V1 O9 -131.6(6) . 7_567
V3 O3 V1 O9 10.1(7) . 7_567
C2 O3 V1 O10 143.6(5) . 7_567
V3 O3 V1 O10 -74.7(2) . 7_567
C2 O3 V1 O2 -56.4(5) . .
V3 O3 V1 O2 85.3(2) . .
C2 O3 V1 O8 -135.9(4) . .
V3 O3 V1 O8 5.81(16) . .
C2 O3 V1 V3 -131.6(4) . 7_567
V3 O3 V1 V3 10.1(3) . 7_567
C2 O3 V1 V2 175.7(4) . 7_567
V3 O3 V1 V2 -42.65(18) . 7_567
V3 O8 V1 O1 157.4(17) 7_567 .
V3 O8 V1 O1 -22.6(17) . .
V1 O8 V1 O1 98(10) 7_567 .
V2 O8 V1 O1 72.9(17) . .
V2 O8 V1 O1 -107.1(17) 7_567 .
V3 O8 V1 O9 -3.29(17) 7_567 7_567
V3 O8 V1 O9 176.71(17) . 7_567
V1 O8 V1 O9 -63(10) 7_567 7_567
V2 O8 V1 O9 -87.80(17) . 7_567
V2 O8 V1 O9 92.20(17) 7_567 7_567
V3 O8 V1 O10 -97.59(16) 7_567 7_567
V3 O8 V1 O10 82.41(16) . 7_567
V1 O8 V1 O10 -157(10) 7_567 7_567
V2 O8 V1 O10 177.90(16) . 7_567
V2 O8 V1 O10 -2.10(16) 7_567 7_567
V3 O8 V1 O2 89.29(15) 7_567 .
V3 O8 V1 O2 -90.71(15) . .
V1 O8 V1 O2 29(10) 7_567 .
V2 O8 V1 O2 4.78(15) . .
V2 O8 V1 O2 -175.22(15) 7_567 .
V3 O8 V1 O3 175.13(14) 7_567 .
V3 O8 V1 O3 -4.87(14) . .
V1 O8 V1 O3 115(10) 7_567 .
V2 O8 V1 O3 90.62(14) . .
V2 O8 V1 O3 -89.38(14) 7_567 .
V3 O8 V1 V3 180.0 . 7_567
V1 O8 V1 V3 -60(10) 7_567 7_567
V2 O8 V1 V3 -84.51(5) . 7_567
V2 O8 V1 V3 95.49(5) 7_567 7_567
V3 O8 V1 V2 -95.49(5) 7_567 7_567
V3 O8 V1 V2 84.51(5) . 7_567
V1 O8 V1 V2 -155(10) 7_567 7_567
V2 O8 V1 V2 180.0 . 7_567
V1 O10 V2 O5 -171.6(3) 7_567 .
V1 O10 V2 O4 82.3(3) 7_567 .
V1 O10 V2 O6 -74.5(3) 7_567 .
V1 O10 V2 O2 -3.5(8) 7_567 .
V1 O10 V2 O8 2.9(2) 7_567 .
V1 O10 V2 V3 50.1(2) 7_567 7_567
V3 O4 V2 O5 176.9(3) 7_567 .
V3 O4 V2 O10 -77.3(3) 7_567 .
V3 O4 V2 O6 25.2(7) 7_567 .
V3 O4 V2 O2 81.4(3) 7_567 .
V3 O4 V2 O8 4.2(2) 7_567 .
V3 O4 V2 V1 -42.6(2) 7_567 7_567
C3 O6 V2 O5 -40.4(5) . .
V3 O6 V2 O5 -179.9(3) . .
C3 O6 V2 O10 -144.7(5) . .
V3 O6 V2 O10 75.8(2) . .
C3 O6 V2 O4 112.0(6) . .
V3 O6 V2 O4 -27.4(7) . .
C3 O6 V2 O2 55.5(5) . .
V3 O6 V2 O2 -83.9(2) . .
C3 O6 V2 O8 133.2(5) . .
V3 O6 V2 O8 -6.25(17) . .
C3 O6 V2 V3 128.4(4) . 7_567
V3 O6 V2 V3 -11.1(3) . 7_567
C3 O6 V2 V1 -178.7(5) . 7_567
V3 O6 V2 V1 41.85(18) . 7_567
C1 O2 V2 O5 39.7(5) . .
V1 O2 V2 O5 -179.6(3) . .
C1 O2 V2 O10 -128.8(7) . .
V1 O2 V2 O10 12.0(7) . .
C1 O2 V2 O4 143.5(5) . .
V1 O2 V2 O4 -75.7(2) . .
C1 O2 V2 O6 -56.2(5) . .
V1 O2 V2 O6 84.5(2) . .
C1 O2 V2 O8 -135.2(5) . .
V1 O2 V2 O8 5.53(17) . .
C1 O2 V2 V3 176.7(5) . 7_567
V1 O2 V2 V3 -42.59(19) . 7_567
C1 O2 V2 V1 -131.1(4) . 7_567
V1 O2 V2 V1 9.6(3) . 7_567
V3 O8 V2 O5 -126.3(15) 7_567 .
V3 O8 V2 O5 53.7(15) . .
V1 O8 V2 O5 -41.5(15) . .
V1 O8 V2 O5 138.5(15) 7_567 .
V2 O8 V2 O5 -59(8) 7_567 .
V3 O8 V2 O10 92.96(18) 7_567 .
V3 O8 V2 O10 -87.04(18) . .
V1 O8 V2 O10 177.75(18) . .
V1 O8 V2 O10 -2.25(18) 7_567 .
V2 O8 V2 O10 160(7) 7_567 .
V3 O8 V2 O4 -3.10(17) 7_567 .
V3 O8 V2 O4 176.90(17) . .
V1 O8 V2 O4 81.69(17) . .
V1 O8 V2 O4 -98.31(17) 7_567 .
V2 O8 V2 O4 64(7) 7_567 .
V3 O8 V2 O6 -174.59(15) 7_567 .
V3 O8 V2 O6 5.41(15) . .
V1 O8 V2 O6 -89.80(15) . .
V1 O8 V2 O6 90.20(15) 7_567 .
V2 O8 V2 O6 -108(7) 7_567 .
V3 O8 V2 O2 -89.40(14) 7_567 .
V3 O8 V2 O2 90.60(14) . .
V1 O8 V2 O2 -4.61(14) . .
V1 O8 V2 O2 175.39(14) 7_567 .
V2 O8 V2 O2 -22(7) 7_567 .
V3 O8 V2 V3 180.0 . 7_567
V1 O8 V2 V3 84.79(5) . 7_567
V1 O8 V2 V3 -95.21(5) 7_567 7_567
V2 O8 V2 V3 67(7) 7_567 7_567
V3 O8 V2 V1 95.21(5) 7_567 7_567
V3 O8 V2 V1 -84.79(5) . 7_567
V1 O8 V2 V1 180.0 . 7_567
V2 O8 V2 V1 162(7) 7_567 7_567
V1 O9 V3 O7 175.7(3) 7_567 .
V1 O9 V3 O4 -77.7(3) 7_567 7_567
V1 O9 V3 O3 24.7(7) 7_567 .
V1 O9 V3 O6 82.0(3) 7_567 .
V1 O9 V3 O8 4.3(2) 7_567 .
V1 O9 V3 V2 -42.8(2) 7_567 7_567
C2 O3 V3 O7 -36.9(5) . .
V1 O3 V3 O7 -177.5(3) . .
C2 O3 V3 O4 -142.8(5) . 7_567
V1 O3 V3 O4 76.6(2) . 7_567
C2 O3 V3 O9 114.2(6) . .
V1 O3 V3 O9 -26.4(6) . .
C2 O3 V3 O6 56.6(5) . .
V1 O3 V3 O6 -84.0(2) . .
C2 O3 V3 O8 134.8(5) . .
V1 O3 V3 O8 -5.82(16) . .
C2 O3 V3 V2 -176.7(5) . 7_567
V1 O3 V3 V2 42.66(17) . 7_567
C2 O3 V3 V1 130.3(4) . 7_567
V1 O3 V3 V1 -10.3(3) . 7_567
C3 O6 V3 O7 44.2(5) . .
V2 O6 V3 O7 -175.3(3) . .
C3 O6 V3 O4 -128.4(7) . 7_567
V2 O6 V3 O4 12.2(8) . 7_567
C3 O6 V3 O9 144.8(5) . .
V2 O6 V3 O9 -74.7(2) . .
C3 O6 V3 O3 -54.8(5) . .
V2 O6 V3 O3 85.8(2) . .
C3 O6 V3 O8 -134.2(5) . .
V2 O6 V3 O8 6.32(17) . .
C3 O6 V3 V2 -129.5(4) . 7_567
V2 O6 V3 V2 11.1(3) . 7_567
C3 O6 V3 V1 177.5(5) . 7_567
V2 O6 V3 V1 -42.01(18) . 7_567
V3 O8 V3 O7 -115(3) 7_567 .
V1 O8 V3 O7 79.2(17) . .
V1 O8 V3 O7 -100.8(17) 7_567 .
V2 O8 V3 O7 -16.3(17) . .
V2 O8 V3 O7 163.7(17) 7_567 .
V3 O8 V3 O4 78(2) 7_567 7_567
V1 O8 V3 O4 -87.74(18) . 7_567
V1 O8 V3 O4 92.26(18) 7_567 7_567
V2 O8 V3 O4 176.75(18) . 7_567
V2 O8 V3 O4 -3.25(18) 7_567 7_567
V3 O8 V3 O9 -17(2) 7_567 .
V1 O8 V3 O9 176.89(16) . .
V1 O8 V3 O9 -3.11(16) 7_567 .
V2 O8 V3 O9 81.38(16) . .
V2 O8 V3 O9 -98.62(16) 7_567 .
V3 O8 V3 O3 171(2) 7_567 .
V1 O8 V3 O3 4.98(14) . .
V1 O8 V3 O3 -175.02(14) 7_567 .
V2 O8 V3 O3 -90.53(14) . .
V2 O8 V3 O3 89.47(14) 7_567 .
V3 O8 V3 O6 -104(2) 7_567 .
V1 O8 V3 O6 90.23(14) . .
V1 O8 V3 O6 -89.77(14) 7_567 .
V2 O8 V3 O6 -5.29(14) . .
V2 O8 V3 O6 174.71(14) 7_567 .
V3 O8 V3 V2 82(2) 7_567 7_567
V1 O8 V3 V2 -84.49(5) . 7_567
V1 O8 V3 V2 95.51(5) 7_567 7_567
V2 O8 V3 V2 180.0 . 7_567
V3 O8 V3 V1 -14(2) 7_567 7_567
V1 O8 V3 V1 180.0 . 7_567
V2 O8 V3 V1 84.49(5) . 7_567
V2 O8 V3 V1 -95.51(5) 7_567 7_567
V2A O4A V1A O1A 176.0(3) 5_577 .
V2A O4A V1A O10A -77.3(3) 5_577 5_577
V2A O4A V1A O2A 27.4(6) 5_577 .
V2A O4A V1A O3A 81.6(3) 5_577 .
V2A O4A V1A O9A 4.8(2) 5_577 .
V2A O4A V1A V3A -42.0(2) 5_577 5_577
C1A O2A V1A O1A -35.9(5) . .
V2A O2A V1A O1A -178.5(2) . .
C1A O2A V1A O10A -142.1(5) . 5_577
V2A O2A V1A O10A 75.3(2) . 5_577
C1A O2A V1A O4A 113.3(6) . .
V2A O2A V1A O4A -29.3(6) . .
C1A O2A V1A O3A 58.9(4) . .
V2A O2A V1A O3A -83.7(2) . .
C1A O2A V1A O9A 136.0(5) . .
V2A O2A V1A O9A -6.59(16) . .
C1A O2A V1A V3A -176.0(4) . 5_577
V2A O2A V1A V3A 41.43(17) . 5_577
C1A O2A V1A V2A 130.8(4) . 5_577
V2A O2A V1A V2A -11.8(3) . 5_577
C2A O3A V1A O1A 40.5(5) . .
V3A O3A V1A O1A -177.6(3) . .
C2A O3A V1A O10A -135.3(6) . 5_577
V3A O3A V1A O10A 6.6(7) . 5_577
C2A O3A V1A O4A 143.1(5) . .
V3A O3A V1A O4A -75.0(2) . .
C2A O3A V1A O2A -56.4(5) . .
V3A O3A V1A O2A 85.6(2) . .
C2A O3A V1A O9A -136.2(5) . .
V3A O3A V1A O9A 5.69(17) . .
C2A O3A V1A V3A -132.1(4) . 5_577
V3A O3A V1A V3A 9.9(3) . 5_577
C2A O3A V1A V2A 175.5(5) . 5_577
V3A O3A V1A V2A -42.59(19) . 5_577
V3A O9A V1A O1A 153.8(14) 5_577 .
V3A O9A V1A O1A -26.2(14) . .
V2A O9A V1A O1A -111.0(14) 5_577 .
V2A O9A V1A O1A 69.0(14) . .
V1A O9A V1A O1A -36(17) 5_577 .
V3A O9A V1A O10A -4.42(17) 5_577 5_577
V3A O9A V1A O10A 175.59(17) . 5_577
V2A O9A V1A O10A 90.79(17) 5_577 5_577
V2A O9A V1A O10A -89.21(17) . 5_577
V1A O9A V1A O10A 166(16) 5_577 5_577
V3A O9A V1A O4A -98.68(15) 5_577 .
V3A O9A V1A O4A 81.32(15) . .
V2A O9A V1A O4A -3.48(15) 5_577 .
V2A O9A V1A O4A 176.53(15) . .
V1A O9A V1A O4A 72(16) 5_577 .
V3A O9A V1A O2A 90.51(14) 5_577 .
V3A O9A V1A O2A -89.48(14) . .
V2A O9A V1A O2A -174.28(14) 5_577 .
V2A O9A V1A O2A 5.72(14) . .
V1A O9A V1A O2A -99(16) 5_577 .
V3A O9A V1A O3A 175.25(14) 5_577 .
V3A O9A V1A O3A -4.75(14) . .
V2A O9A V1A O3A -89.55(14) 5_577 .
V2A O9A V1A O3A 90.45(14) . .
V1A O9A V1A O3A -14(16) 5_577 .
V3A O9A V1A V3A 180.002(1) . 5_577
V2A O9A V1A V3A 95.21(5) 5_577 5_577
V2A O9A V1A V3A -84.79(5) . 5_577
V1A O9A V1A V3A 170(16) 5_577 5_577
V3A O9A V1A V2A -95.21(5) 5_577 5_577
V3A O9A V1A V2A 84.80(5) . 5_577
V2A O9A V1A V2A 180.0 . 5_577
V1A O9A V1A V2A 75(16) 5_577 5_577
C3A O6A V2A O5A -39.5(5) . .
V3A O6A V2A O5A 179.7(2) . .
C3A O6A V2A O4A -144.1(5) . 5_577
V3A O6A V2A O4A 75.0(2) . 5_577
C3A O6A V2A O8A 110.2(6) . 5_577
V3A O6A V2A O8A -30.7(6) . 5_577
C3A O6A V2A O2A 56.4(5) . .
V3A O6A V2A O2A -84.4(2) . .
C3A O6A V2A O9A 133.9(5) . .
V3A O6A V2A O9A -6.93(16) . .
C3A O6A V2A V3A 128.4(4) . 5_577
V3A O6A V2A V3A -12.4(3) . 5_577
C3A O6A V2A V1A -178.2(5) . 5_577
V3A O6A V2A V1A 40.97(17) . 5_577
C1A O2A V2A O5A 41.4(5) . .
V1A O2A V2A O5A -176.2(3) . .
C1A O2A V2A O4A -131.1(6) . 5_577
V1A O2A V2A O4A 11.4(7) . 5_577
C1A O2A V2A O8A 143.9(5) . 5_577
V1A O2A V2A O8A -73.7(2) . 5_577
C1A O2A V2A O6A -55.5(5) . .
V1A O2A V2A O6A 87.0(2) . .
C1A O2A V2A O9A -135.8(5) . .
V1A O2A V2A O9A 6.65(16) . .
C1A O2A V2A V3A 176.2(5) . 5_577
V1A O2A V2A V3A -41.37(18) . 5_577
C1A O2A V2A V1A -131.0(4) . 5_577
V1A O2A V2A V1A 11.5(3) . 5_577
V3A O9A V2A O5A -111.8(15) 5_577 .
V3A O9A V2A O5A 68.2(15) . .
V2A O9A V2A O5A -159(8) 5_577 .
V1A O9A V2A O5A 152.3(15) 5_577 .
V1A O9A V2A O5A -27.7(15) . .
V3A O9A V2A O4A 92.13(16) 5_577 5_577
V3A O9A V2A O4A -87.87(16) . 5_577
V2A O9A V2A O4A 45(8) 5_577 5_577
V1A O9A V2A O4A -3.74(16) 5_577 5_577
V1A O9A V2A O4A 176.26(16) . 5_577
V3A O9A V2A O8A -3.51(15) 5_577 5_577
V3A O9A V2A O8A 176.49(15) . 5_577
V2A O9A V2A O8A -50(8) 5_577 5_577
V1A O9A V2A O8A -99.38(15) 5_577 5_577
V1A O9A V2A O8A 80.62(15) . 5_577
V3A O9A V2A O6A -173.88(14) 5_577 .
V3A O9A V2A O6A 6.13(14) . .
V2A O9A V2A O6A 139(8) 5_577 .
V1A O9A V2A O6A 90.25(14) 5_577 .
V1A O9A V2A O6A -89.75(14) . .
V3A O9A V2A O2A -89.60(13) 5_577 .
V3A O9A V2A O2A 90.40(13) . .
V2A O9A V2A O2A -137(8) 5_577 .
V1A O9A V2A O2A 174.53(13) 5_577 .
V1A O9A V2A O2A -5.47(13) . .
V3A O9A V2A V3A 180.0 . 5_577
V2A O9A V2A V3A -47(8) 5_577 5_577
V1A O9A V2A V3A -95.87(5) 5_577 5_577
V1A O9A V2A V3A 84.13(5) . 5_577
V3A O9A V2A V1A 95.87(5) 5_577 5_577
V3A O9A V2A V1A -84.13(5) . 5_577
V2A O9A V2A V1A 49(8) 5_577 5_577
V1A O9A V2A V1A 180.0 . 5_577
V2A O8A V3A O7A -171.7(3) 5_577 .
V2A O8A V3A O10A 84.4(3) 5_577 .
V2A O8A V3A O3A -72.2(3) 5_577 .
V2A O8A V3A O6A -0.8(7) 5_577 .
V2A O8A V3A O9A 4.8(2) 5_577 .
V2A O8A V3A V1A 52.9(2) 5_577 5_577
V1A O10A V3A O7A 176.7(3) 5_577 .
V1A O10A V3A O8A -76.5(3) 5_577 .
V1A O10A V3A O3A 27.5(7) 5_577 .
V1A O10A V3A O6A 83.1(3) 5_577 .
V1A O10A V3A O9A 5.7(2) 5_577 .
V1A O10A V3A V2A -41.1(2) 5_577 5_577
C2A O3A V3A O7A -36.4(5) . .
V1A O3A V3A O7A -177.3(3) . .
C2A O3A V3A O8A -142.2(5) . .
V1A O3A V3A O8A 76.8(3) . .
C2A O3A V3A O10A 113.2(6) . .
V1A O3A V3A O10A -27.7(6) . .
C2A O3A V3A O6A 57.2(5) . .
V1A O3A V3A O6A -83.8(2) . .
C2A O3A V3A O9A 135.3(5) . .
V1A O3A V3A O9A -5.70(17) . .
C2A O3A V3A V1A 130.9(4) . 5_577
V1A O3A V3A V1A -10.1(3) . 5_577
C2A O3A V3A V2A -176.4(5) . 5_577
V1A O3A V3A V2A 42.62(19) . 5_577
C3A O6A V3A O7A 41.5(5) . .
V2A O6A V3A O7A -176.0(3) . .
C3A O6A V3A O8A -129.6(6) . .
V2A O6A V3A O8A 12.8(7) . .
C3A O6A V3A O10A 143.4(4) . .
V2A O6A V3A O10A -74.2(2) . .
C3A O6A V3A O3A -56.5(4) . .
V2A O6A V3A O3A 85.9(2) . .
C3A O6A V3A O9A -135.4(4) . .
V2A O6A V3A O9A 7.03(16) . .
C3A O6A V3A V1A 176.0(4) . 5_577
V2A O6A V3A V1A -41.62(18) . 5_577
C3A O6A V3A V2A -130.2(4) . 5_577
V2A O6A V3A V2A 12.2(3) . 5_577
V3A O9A V3A O7A -31(8) 5_577 .
V2A O9A V3A O7A 154.5(13) 5_577 .
V2A O9A V3A O7A -25.5(13) . .
V1A O9A V3A O7A -110.3(13) 5_577 .
V1A O9A V3A O7A 69.7(13) . .
V3A O9A V3A O8A 170(8) 5_577 .
V2A O9A V3A O8A -3.80(16) 5_577 .
V2A O9A V3A O8A 176.20(16) . .
V1A O9A V3A O8A 91.41(16) 5_577 .
V1A O9A V3A O8A -88.59(16) . .
V3A O9A V3A O10A 75(8) 5_577 .
V2A O9A V3A O10A -99.32(16) 5_577 .
V2A O9A V3A O10A 80.68(16) . .
V1A O9A V3A O10A -4.11(16) 5_577 .
V1A O9A V3A O10A 175.90(16) . .
V3A O9A V3A O3A -96(8) 5_577 .
V2A O9A V3A O3A 89.64(15) 5_577 .
V2A O9A V3A O3A -90.36(15) . .
V1A O9A V3A O3A -175.14(15) 5_577 .
V1A O9A V3A O3A 4.86(15) . .
V3A O9A V3A O6A -12(8) 5_577 .
V2A O9A V3A O6A 174.19(13) 5_577 .
V2A O9A V3A O6A -5.81(13) . .
V1A O9A V3A O6A -90.60(13) 5_577 .
V1A O9A V3A O6A 89.40(13) . .
V3A O9A V3A V1A 79(7) 5_577 5_577
V2A O9A V3A V1A -95.21(5) 5_577 5_577
V2A O9A V3A V1A 84.79(5) . 5_577
V1A O9A V3A V1A 180.0 . 5_577
V3A O9A V3A V2A 174(7) 5_577 5_577
V2A O9A V3A V2A 180.0 . 5_577
V1A O9A V3A V2A 95.21(5) 5_577 5_577
V1A O9A V3A V2A -84.79(5) . 5_577
