#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002596.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_7002596
loop_
_publ_author_name
'Homden, Damien'
'Redshaw, Carl'
'Warford, Lee'
'Hughes, David L.'
'Wright, Joseph A.'
'Dale, Sophie H.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Synthesis, structure and ethylene polymerisation behaviour of
 vanadium(iv and v) complexes bearing chelating aryloxides
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8900
_journal_page_last               8910
_journal_paper_doi               10.1039/b901810g
_journal_year                    2009
_chemical_formula_moiety         'C56 H80 O8 S2 V, C2 H3 N'
_chemical_formula_structural     '[V(SO2-diphenolate)2)].MeCN'
_chemical_formula_sum            'C58 H83 N O8 S2 V'
_chemical_formula_weight         1037.31
_chemical_name_common            'Compound 4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.4170(16)
_cell_angle_beta                 98.4624(17)
_cell_angle_gamma                98.2682(17)
_cell_formula_units_Z            4
_cell_length_a                   17.2685(19)
_cell_length_b                   19.079(2)
_cell_length_c                   19.842(2)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      3.91
_cell_volume                     5832.8(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CAMERON (Watkins et al., 1996)'
_computing_publication_material
;
Bruker SHELXTL (Sheldrick, 2008), PLATON (Spek, 2003), WinGX (Farrugia, 1999)
and enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2 SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8462
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43293
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         33.17
_diffrn_reflns_theta_min         3.87
_diffrn_standards_decay_%        4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1386
_refine_ls_number_reflns         23814
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0620
_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)+(0.0710P)²+3.6509P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                18131
_reflns_number_total             23814
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b901810g.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002596
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.58351(3) 0.25590(3) 0.15820(2) 0.02023(11) Uani 1 1 d . . .
O1 O 0.46043(11) 0.24273(11) 0.12002(10) 0.0243(4) Uani 1 1 d . . .
O2 O 0.58193(11) 0.20224(12) 0.06005(11) 0.0293(5) Uani 1 1 d . . .
O3 O 0.60112(11) 0.35387(11) 0.15505(11) 0.0266(4) Uani 1 1 d . . .
O4 O 0.34738(11) 0.25641(12) 0.03782(11) 0.0296(5) Uani 1 1 d . . .
O5 O 0.69139(11) 0.26134(11) 0.19598(10) 0.0240(4) Uani 1 1 d . . .
O6 O 0.56153(11) 0.28957(11) 0.25265(10) 0.0240(4) Uani 1 1 d . . .
O7 O 0.55755(12) 0.14374(11) 0.15546(12) 0.0316(5) Uani 1 1 d . . .
O8 O 0.56547(13) 0.05355(12) 0.21563(12) 0.0357(5) Uani 1 1 d . . .
S1 S 0.43300(4) 0.26899(4) 0.06129(4) 0.02230(15) Uani 1 1 d . . .
S2 S 0.58027(4) 0.13285(4) 0.22289(4) 0.02645(16) Uani 1 1 d . . .
C1 C 0.55500(16) 0.39868(16) 0.13800(15) 0.0235(6) Uani 1 1 d . . .
C2 C 0.58703(16) 0.47981(16) 0.16240(15) 0.0246(6) Uani 1 1 d . . .
C3 C 0.53501(17) 0.52312(16) 0.14540(16) 0.0272(6) Uani 1 1 d . . .
H3 H 0.5553 0.5774 0.1626 0.033 Uiso 1 1 calc R . .
C4 C 0.45513(17) 0.49338(17) 0.10509(16) 0.0265(6) Uani 1 1 d . . .
C5 C 0.42651(16) 0.41469(16) 0.07920(15) 0.0243(6) Uani 1 1 d . . .
H5 H 0.3734 0.3916 0.0501 0.029 Uiso 1 1 calc R . .
C6 C 0.47567(16) 0.36854(15) 0.09568(15) 0.0220(6) Uani 1 1 d . . .
C7 C 0.67390(16) 0.51744(16) 0.20535(17) 0.0282(6) Uani 1 1 d . . .
C8 C 0.73172(18) 0.47746(19) 0.15975(19) 0.0362(7) Uani 1 1 d . . .
H8A H 0.7214 0.4225 0.1509 0.054 Uiso 1 1 calc R . .
H8B H 0.7872 0.5025 0.1875 0.054 Uiso 1 1 calc R . .
H8C H 0.7235 0.4819 0.1117 0.054 Uiso 1 1 calc R . .
C9 C 0.68545(19) 0.51233(19) 0.28117(17) 0.0366(7) Uani 1 1 d . . .
H9A H 0.6497 0.5403 0.3101 0.055 Uiso 1 1 calc R . .
H9B H 0.7413 0.5357 0.3085 0.055 Uiso 1 1 calc R . .
H9C H 0.6728 0.4577 0.2735 0.055 Uiso 1 1 calc R . .
C10 C 0.6961(2) 0.60421(19) 0.2210(2) 0.0451(9) Uani 1 1 d . . .
H10A H 0.6896 0.6099 0.1736 0.068 Uiso 1 1 calc R . .
H10B H 0.7520 0.6259 0.2487 0.068 Uiso 1 1 calc R . .
H10C H 0.6609 0.6320 0.2508 0.068 Uiso 1 1 calc R . .
C11 C 0.40332(17) 0.54845(17) 0.09210(17) 0.0294(6) Uani 1 1 d D . .
C12 C 0.3919(2) 0.6029(2) 0.16868(19) 0.0432(8) Uani 1 1 d D . .
H12A H 0.3594 0.6389 0.1620 0.065 Uiso 1 1 calc R . .
H12B H 0.4444 0.6325 0.2012 0.065 Uiso 1 1 calc R . .
H12C H 0.3646 0.5720 0.1915 0.065 Uiso 1 1 calc R . .
C13 C 0.32139(18) 0.50411(19) 0.04169(19) 0.0383(8) Uani 1 1 d D . .
H13A H 0.3281 0.4675 -0.0064 0.057 Uiso 1 1 calc R . .
H13B H 0.2909 0.5408 0.0336 0.057 Uiso 1 1 calc R . .
H13C H 0.2923 0.4755 0.0654 0.057 Uiso 1 1 calc R . .
C14 C 0.4454(2) 0.59682(19) 0.0562(2) 0.0399(8) Uani 1 1 d D . .
H14A H 0.4526 0.5622 0.0075 0.060 Uiso 1 1 calc R . .
H14B H 0.4979 0.6266 0.0887 0.060 Uiso 1 1 calc R . .
H14C H 0.4126 0.6326 0.0497 0.060 Uiso 1 1 calc R . .
C15 C 0.53913(16) 0.18729(16) -0.00768(15) 0.0239(6) Uani 1 1 d . . .
C16 C 0.56156(16) 0.13926(15) -0.07245(15) 0.0242(6) Uani 1 1 d . . .
C17 C 0.51958(17) 0.13185(16) -0.14079(16) 0.0277(6) Uani 1 1 d . . .
H17 H 0.5355 0.1009 -0.1845 0.033 Uiso 1 1 calc R . .
C18 C 0.45503(18) 0.16702(17) -0.14970(16) 0.0305(7) Uani 1 1 d . A .
C19 C 0.42991(17) 0.20902(16) -0.08571(16) 0.0279(6) Uani 1 1 d . . .
H19 H 0.3844 0.2310 -0.0896 0.033 Uiso 1 1 calc R . .
C20 C 0.47121(16) 0.21882(15) -0.01627(15) 0.0229(6) Uani 1 1 d . . .
C21 C 0.62760(17) 0.09431(17) -0.06672(16) 0.0284(6) Uani 1 1 d . . .
C22 C 0.5997(2) 0.03827(19) -0.03225(18) 0.0384(8) Uani 1 1 d . . .
H22A H 0.5949 0.0680 0.0190 0.058 Uiso 1 1 calc R . .
H22B H 0.6389 0.0060 -0.0316 0.058 Uiso 1 1 calc R . .
H22C H 0.5475 0.0049 -0.0621 0.058 Uiso 1 1 calc R . .
C23 C 0.70769(19) 0.1499(2) -0.0193(2) 0.0470(9) Uani 1 1 d . . .
H23A H 0.7218 0.1884 -0.0394 0.070 Uiso 1 1 calc R . .
H23B H 0.7498 0.1203 -0.0206 0.070 Uiso 1 1 calc R . .
H23C H 0.7026 0.1765 0.0324 0.070 Uiso 1 1 calc R . .
C24 C 0.6418(2) 0.0457(2) -0.14416(18) 0.0397(8) Uani 1 1 d . . .
H24A H 0.5916 0.0092 -0.1758 0.060 Uiso 1 1 calc R . .
H24B H 0.6829 0.0166 -0.1386 0.060 Uiso 1 1 calc R . .
H24C H 0.6598 0.0802 -0.1675 0.060 Uiso 1 1 calc R . .
C25 C 0.4115(2) 0.1550(2) -0.22776(18) 0.0488(9) Uani 1 1 d DU . .
C26 C 0.3263(4) 0.0978(4) -0.2398(5) 0.054(2) Uani 0.529(10) 1 d PDU A 1
H26A H 0.3361 0.0500 -0.2360 0.081 Uiso 0.529(10) 1 calc PR A 1
H26B H 0.2934 0.0849 -0.2894 0.081 Uiso 0.529(10) 1 calc PR A 1
H26C H 0.2979 0.1240 -0.2014 0.081 Uiso 0.529(10) 1 calc PR A 1
C27 C 0.3935(8) 0.2274(5) -0.2318(8) 0.047(3) Uani 0.529(10) 1 d PDU A 1
H27A H 0.3662 0.2159 -0.2829 0.071 Uiso 0.529(10) 1 calc PR A 1
H27B H 0.4437 0.2661 -0.2177 0.071 Uiso 0.529(10) 1 calc PR A 1
H27C H 0.3588 0.2479 -0.1975 0.071 Uiso 0.529(10) 1 calc PR A 1
C28 C 0.4443(6) 0.1016(6) -0.2897(4) 0.072(3) Uani 0.529(10) 1 d PDU A 1
H28A H 0.4565 0.0584 -0.2779 0.108 Uiso 0.529(10) 1 calc PR A 1
H28B H 0.4934 0.1305 -0.2944 0.108 Uiso 0.529(10) 1 calc PR A 1
H28C H 0.4043 0.0811 -0.3369 0.108 Uiso 0.529(10) 1 calc PR A 1
C26X C 0.3547(6) 0.0809(4) -0.2694(6) 0.059(3) Uani 0.471(10) 1 d PDU A 2
H26D H 0.3815 0.0386 -0.2712 0.088 Uiso 0.471(10) 1 calc PR A 2
H26E H 0.3345 0.0754 -0.3204 0.088 Uiso 0.471(10) 1 calc PR A 2
H26F H 0.3098 0.0789 -0.2448 0.088 Uiso 0.471(10) 1 calc PR A 2
C27X C 0.3754(7) 0.2245(5) -0.2222(7) 0.034(2) Uani 0.471(10) 1 d PDU A 2
H27D H 0.4168 0.2724 -0.1949 0.050 Uiso 0.471(10) 1 calc PR A 2
H27E H 0.3318 0.2257 -0.1956 0.050 Uiso 0.471(10) 1 calc PR A 2
H27F H 0.3543 0.2203 -0.2725 0.050 Uiso 0.471(10) 1 calc PR A 2
C28X C 0.4793(5) 0.1611(6) -0.2741(5) 0.053(3) Uani 0.471(10) 1 d PDU A 2
H28D H 0.5193 0.2098 -0.2456 0.080 Uiso 0.471(10) 1 calc PR A 2
H28E H 0.4544 0.1601 -0.3223 0.080 Uiso 0.471(10) 1 calc PR A 2
H28F H 0.5054 0.1170 -0.2827 0.080 Uiso 0.471(10) 1 calc PR A 2
C29 C 0.72522(16) 0.23180(15) 0.24147(15) 0.0217(6) Uani 1 1 d . . .
C30 C 0.80884(16) 0.25898(16) 0.27452(16) 0.0249(6) Uani 1 1 d . . .
C31 C 0.84167(16) 0.22862(17) 0.32283(16) 0.0268(6) Uani 1 1 d . . .
H31 H 0.8975 0.2469 0.3446 0.032 Uiso 1 1 calc R . .
C32 C 0.79938(17) 0.17351(16) 0.34207(15) 0.0244(6) Uani 1 1 d . . .
C33 C 0.71861(16) 0.14661(15) 0.30910(15) 0.0237(6) Uani 1 1 d . . .
H33 H 0.6873 0.1085 0.3198 0.028 Uiso 1 1 calc R . .
C34 C 0.68266(15) 0.17529(15) 0.25997(15) 0.0218(6) Uani 1 1 d . . .
C35 C 0.86006(17) 0.32190(19) 0.25940(18) 0.0340(7) Uani 1 1 d . . .
C36 C 0.8267(2) 0.39557(19) 0.2855(2) 0.0520(10) Uani 1 1 d . . .
H36A H 0.7720 0.3847 0.2563 0.078 Uiso 1 1 calc R . .
H36B H 0.8608 0.4367 0.2782 0.078 Uiso 1 1 calc R . .
H36C H 0.8259 0.4126 0.3386 0.078 Uiso 1 1 calc R . .
C37 C 0.8603(2) 0.2930(2) 0.1763(2) 0.0497(9) Uani 1 1 d . . .
H37A H 0.8801 0.2449 0.1603 0.074 Uiso 1 1 calc R . .
H37B H 0.8953 0.3326 0.1678 0.074 Uiso 1 1 calc R . .
H37C H 0.8056 0.2830 0.1475 0.074 Uiso 1 1 calc R . .
C38 C 0.9474(2) 0.3444(3) 0.3038(2) 0.0576(11) Uani 1 1 d . . .
H38A H 0.9483 0.3628 0.3573 0.086 Uiso 1 1 calc R . .
H38B H 0.9778 0.3858 0.2942 0.086 Uiso 1 1 calc R . .
H38C H 0.9716 0.2990 0.2880 0.086 Uiso 1 1 calc R . .
C39 C 0.84236(18) 0.14300(17) 0.39532(16) 0.0296(6) Uani 1 1 d . . .
C40 C 0.8963(2) 0.2110(2) 0.46520(18) 0.0463(9) Uani 1 1 d . . .
H40A H 0.9218 0.1908 0.4993 0.069 Uiso 1 1 calc R . .
H40B H 0.8637 0.2465 0.4905 0.069 Uiso 1 1 calc R . .
H40C H 0.9378 0.2390 0.4502 0.069 Uiso 1 1 calc R . .
C41 C 0.8925(3) 0.0895(3) 0.3535(2) 0.0671(13) Uani 1 1 d . . .
H41A H 0.8573 0.0452 0.3105 0.101 Uiso 1 1 calc R . .
H41B H 0.9218 0.0706 0.3870 0.101 Uiso 1 1 calc R . .
H41C H 0.9307 0.1179 0.3360 0.101 Uiso 1 1 calc R . .
C42 C 0.7832(2) 0.0989(2) 0.4233(2) 0.0487(9) Uani 1 1 d . . .
H42A H 0.7504 0.0524 0.3809 0.073 Uiso 1 1 calc R . .
H42B H 0.7484 0.1325 0.4473 0.073 Uiso 1 1 calc R . .
H42C H 0.8129 0.0835 0.4595 0.073 Uiso 1 1 calc R . .
C43 C 0.52276(15) 0.25965(16) 0.29267(15) 0.0230(6) Uani 1 1 d . . .
C44 C 0.48084(16) 0.30291(16) 0.34404(16) 0.0262(6) Uani 1 1 d . . .
C45 C 0.44547(17) 0.26574(18) 0.38411(17) 0.0311(7) Uani 1 1 d . . .
H45 H 0.4159 0.2934 0.4181 0.037 Uiso 1 1 calc R . .
C46 C 0.45013(17) 0.19116(18) 0.37827(17) 0.0326(7) Uani 1 1 d . . .
C47 C 0.49182(16) 0.15047(17) 0.32778(17) 0.0299(7) Uani 1 1 d . . .
H47 H 0.4966 0.0995 0.3217 0.036 Uiso 1 1 calc R . .
C48 C 0.52675(16) 0.18473(16) 0.28592(15) 0.0248(6) Uani 1 1 d . . .
C49 C 0.47744(18) 0.38682(17) 0.35691(16) 0.0300(7) Uani 1 1 d . . .
C50 C 0.4422(2) 0.3916(2) 0.28332(18) 0.0416(8) Uani 1 1 d . . .
H50A H 0.3901 0.3551 0.2601 0.062 Uiso 1 1 calc R . .
H50B H 0.4788 0.3782 0.2493 0.062 Uiso 1 1 calc R . .
H50C H 0.4353 0.4445 0.2937 0.062 Uiso 1 1 calc R . .
C51 C 0.4252(2) 0.4198(2) 0.4124(2) 0.0455(9) Uani 1 1 d . . .
H51A H 0.3701 0.3890 0.3922 0.068 Uiso 1 1 calc R . .
H51B H 0.4258 0.4739 0.4206 0.068 Uiso 1 1 calc R . .
H51C H 0.4465 0.4177 0.4600 0.068 Uiso 1 1 calc R . .
C52 C 0.56287(19) 0.43739(17) 0.38976(18) 0.0345(7) Uani 1 1 d . . .
H52A H 0.5623 0.4902 0.3941 0.041 Uiso 1 1 calc R . .
H52B H 0.5983 0.4153 0.3568 0.041 Uiso 1 1 calc R . .
H52C H 0.5825 0.4390 0.4393 0.041 Uiso 1 1 calc R . .
C53 C 0.4085(2) 0.1563(2) 0.4249(2) 0.0444(8) Uani 1 1 d . . .
C54 C 0.3182(2) 0.1376(3) 0.3949(3) 0.0815(16) Uani 1 1 d . . .
H54A H 0.3007 0.1853 0.3987 0.122 Uiso 1 1 calc R . .
H54B H 0.2908 0.1151 0.4242 0.122 Uiso 1 1 calc R . .
H54C H 0.3050 0.1003 0.3424 0.122 Uiso 1 1 calc R . .
C55 C 0.4284(3) 0.2131(3) 0.5067(2) 0.0889(18) Uani 1 1 d . . .
H55A H 0.4865 0.2256 0.5263 0.133 Uiso 1 1 calc R . .
H55B H 0.4011 0.1896 0.5354 0.133 Uiso 1 1 calc R . .
H55C H 0.4104 0.2608 0.5112 0.133 Uiso 1 1 calc R . .
C56 C 0.4329(4) 0.0809(3) 0.4203(4) 0.0976(19) Uani 1 1 d . . .
H56A H 0.4202 0.0433 0.3680 0.146 Uiso 1 1 calc R . .
H56B H 0.4035 0.0595 0.4493 0.146 Uiso 1 1 calc R . .
H56C H 0.4907 0.0916 0.4407 0.146 Uiso 1 1 calc R . .
V2 V 0.00094(3) 0.73857(3) 0.22504(2) 0.01987(11) Uani 1 1 d . . .
O9 O 0.00966(11) 0.83685(11) 0.22441(11) 0.0263(4) Uani 1 1 d . . .
O10 O 0.01160(11) 0.69378(11) 0.12863(10) 0.0262(4) Uani 1 1 d . . .
O11 O -0.12190(11) 0.71149(11) 0.17966(11) 0.0274(4) Uani 1 1 d . . .
O12 O -0.23755(11) 0.71233(12) 0.09121(11) 0.0305(5) Uani 1 1 d . . .
O13 O 0.10888(11) 0.75591(11) 0.27023(11) 0.0247(4) Uani 1 1 d . . .
O14 O -0.03027(11) 0.76550(11) 0.31452(10) 0.0246(4) Uani 1 1 d . . .
O15 O -0.01470(11) 0.62653(11) 0.22129(10) 0.0241(4) Uani 1 1 d . . .
O16 O 0.00116(12) 0.53750(11) 0.28249(11) 0.0304(5) Uani 1 1 d . . .
S3 S -0.15112(4) 0.73050(4) 0.11727(4) 0.02374(15) Uani 1 1 d . . .
S4 S 0.01002(4) 0.61647(4) 0.29062(4) 0.02186(15) Uani 1 1 d . . .
C57 C -0.03693(17) 0.87008(16) 0.19075(15) 0.0238(6) Uani 1 1 d . . .
C58 C -0.00917(17) 0.94800(16) 0.20250(15) 0.0261(6) Uani 1 1 d . . .
C59 C -0.06067(18) 0.98137(17) 0.16893(16) 0.0300(7) Uani 1 1 d . . .
H59 H -0.0422 1.0339 0.1770 0.036 Uiso 1 1 calc R . .
C60 C -0.13702(19) 0.94327(18) 0.12458(17) 0.0327(7) Uani 1 1 d . B .
C61 C -0.16223(17) 0.86601(17) 0.11117(16) 0.0284(6) Uani 1 1 d . . .
H61 H -0.2131 0.8373 0.0796 0.034 Uiso 1 1 calc R . .
C62 C -0.11331(16) 0.83011(16) 0.14373(15) 0.0231(6) Uani 1 1 d . . .
C63 C 0.07540(17) 0.99412(17) 0.24968(17) 0.0314(7) Uani 1 1 d . . .
C64 C 0.13861(19) 0.9521(2) 0.21341(19) 0.0390(8) Uani 1 1 d . . .
H64A H 0.1351 0.9511 0.1633 0.059 Uiso 1 1 calc R . .
H64B H 0.1284 0.8988 0.2098 0.059 Uiso 1 1 calc R . .
H64C H 0.1924 0.9799 0.2442 0.059 Uiso 1 1 calc R . .
C65 C 0.08290(19) 1.00138(19) 0.32970(18) 0.0395(8) Uani 1 1 d . . .
H65A H 0.1375 1.0288 0.3586 0.059 Uiso 1 1 calc R . .
H65B H 0.0717 0.9494 0.3295 0.059 Uiso 1 1 calc R . .
H65C H 0.0444 1.0306 0.3525 0.059 Uiso 1 1 calc R . .
C66 C 0.0930(2) 1.0764(2) 0.2527(2) 0.0532(10) Uani 1 1 d . . .
H66A H 0.0899 1.0736 0.2020 0.080 Uiso 1 1 calc R . .
H66B H 0.1470 1.1039 0.2833 0.080 Uiso 1 1 calc R . .
H66C H 0.0535 1.1045 0.2749 0.080 Uiso 1 1 calc R . .
C67 C -0.1919(2) 0.98362(19) 0.09014(19) 0.0449(9) Uani 1 1 d DU . .
C68 C -0.2764(3) 0.9740(3) 0.1140(3) 0.0575(15) Uani 0.774(6) 1 d PDU B 1
H68A H -0.3010 0.9187 0.0955 0.086 Uiso 0.774(6) 1 calc PR B 1
H68B H -0.3119 0.9994 0.0924 0.086 Uiso 0.774(6) 1 calc PR B 1
H68C H -0.2677 0.9982 0.1686 0.086 Uiso 0.774(6) 1 calc PR B 1
C69 C -0.1635(4) 1.0699(3) 0.1227(4) 0.0622(17) Uani 0.774(6) 1 d PDU B 1
H69A H -0.1543 1.0905 0.1773 0.093 Uiso 0.774(6) 1 calc PR B 1
H69B H -0.2042 1.0928 0.1039 0.093 Uiso 0.774(6) 1 calc PR B 1
H69C H -0.1133 1.0831 0.1084 0.093 Uiso 0.774(6) 1 calc PR B 1
C70 C -0.2085(4) 0.9440(3) 0.0079(2) 0.0596(18) Uani 0.774(6) 1 d PDU B 1
H70A H -0.2296 0.8883 -0.0079 0.089 Uiso 0.774(6) 1 calc PR B 1
H70B H -0.1588 0.9516 -0.0092 0.089 Uiso 0.774(6) 1 calc PR B 1
H70C H -0.2481 0.9658 -0.0140 0.089 Uiso 0.774(6) 1 calc PR B 1
C68X C -0.2652(10) 0.9254(9) 0.0319(10) 0.069(5) Uani 0.226(6) 1 d PDU B 2
H68D H -0.2525 0.8740 0.0108 0.104 Uiso 0.226(6) 1 calc PR B 2
H68E H -0.2792 0.9425 -0.0082 0.104 Uiso 0.226(6) 1 calc PR B 2
H68F H -0.3106 0.9225 0.0557 0.104 Uiso 0.226(6) 1 calc PR B 2
C69X C -0.2025(14) 1.0531(10) 0.1444(10) 0.070(6) Uani 0.226(6) 1 d PDU B 2
H69D H -0.2388 1.0761 0.1203 0.105 Uiso 0.226(6) 1 calc PR B 2
H69E H -0.1505 1.0897 0.1681 0.105 Uiso 0.226(6) 1 calc PR B 2
H69F H -0.2257 1.0419 0.1823 0.105 Uiso 0.226(6) 1 calc PR B 2
C70X C -0.1392(10) 1.0032(11) 0.0344(9) 0.060(4) Uani 0.226(6) 1 d PDU B 2
H70D H -0.1357 0.9545 -0.0054 0.090 Uiso 0.226(6) 1 calc PR B 2
H70E H -0.0851 1.0325 0.0631 0.090 Uiso 0.226(6) 1 calc PR B 2
H70F H -0.1654 1.0342 0.0123 0.090 Uiso 0.226(6) 1 calc PR B 2
C71 C -0.03030(16) 0.66763(15) 0.05824(15) 0.0225(6) Uani 1 1 d . . .
C72 C 0.00383(16) 0.62886(16) -0.00215(15) 0.0242(6) Uani 1 1 d . . .
C73 C -0.04251(17) 0.60607(17) -0.07347(16) 0.0285(6) Uani 1 1 d . . .
H73 H -0.0205 0.5795 -0.1147 0.034 Uiso 1 1 calc R . .
C74 C -0.11982(17) 0.61958(17) -0.08906(16) 0.0279(6) Uani 1 1 d . . .
C75 C -0.15200(16) 0.65757(16) -0.02892(15) 0.0243(6) Uani 1 1 d . . .
H75 H -0.2040 0.6679 -0.0370 0.029 Uiso 1 1 calc R . .
C76 C -0.10789(16) 0.68065(15) 0.04354(15) 0.0214(6) Uani 1 1 d . . .
C77 C 0.08994(17) 0.61605(18) 0.01055(17) 0.0303(7) Uani 1 1 d . . .
C78 C 0.10413(19) 0.5797(2) 0.06708(18) 0.0360(7) Uani 1 1 d . . .
H78A H 0.0996 0.6160 0.1162 0.054 Uiso 1 1 calc R . .
H78B H 0.1579 0.5686 0.0705 0.054 Uiso 1 1 calc R . .
H78C H 0.0639 0.5313 0.0506 0.054 Uiso 1 1 calc R . .
C79 C 0.1481(2) 0.6947(2) 0.0393(2) 0.0512(10) Uani 1 1 d . . .
H79A H 0.1435 0.7149 0.0006 0.077 Uiso 1 1 calc R . .
H79B H 0.2031 0.6885 0.0514 0.077 Uiso 1 1 calc R . .
H79C H 0.1351 0.7311 0.0842 0.077 Uiso 1 1 calc R . .
C80 C 0.1080(2) 0.5606(3) -0.06235(19) 0.0522(10) Uani 1 1 d . . .
H80A H 0.0691 0.5109 -0.0825 0.078 Uiso 1 1 calc R . .
H80B H 0.1623 0.5521 -0.0521 0.078 Uiso 1 1 calc R . .
H80C H 0.1041 0.5836 -0.0989 0.078 Uiso 1 1 calc R . .
C81 C -0.16593(19) 0.5889(2) -0.17071(17) 0.0380(8) Uani 1 1 d . . .
C82 C -0.2450(2) 0.6154(3) -0.17658(19) 0.0508(10) Uani 1 1 d . . .
H82A H -0.2790 0.5959 -0.1494 0.076 Uiso 1 1 calc R . .
H82B H -0.2725 0.5950 -0.2293 0.076 Uiso 1 1 calc R . .
H82C H -0.2342 0.6723 -0.1549 0.076 Uiso 1 1 calc R . .
C83 C -0.1148(2) 0.6178(3) -0.2152(2) 0.0573(11) Uani 1 1 d . . .
H83A H -0.1024 0.6747 -0.1935 0.086 Uiso 1 1 calc R . .
H83B H -0.1443 0.5979 -0.2673 0.086 Uiso 1 1 calc R . .
H83C H -0.0647 0.5993 -0.2136 0.086 Uiso 1 1 calc R . .
C84 C -0.1842(2) 0.4996(2) -0.20355(19) 0.0518(10) Uani 1 1 d . . .
H84A H -0.1338 0.4819 -0.2011 0.078 Uiso 1 1 calc R . .
H84B H -0.2135 0.4788 -0.2557 0.078 Uiso 1 1 calc R . .
H84C H -0.2170 0.4814 -0.1747 0.078 Uiso 1 1 calc R . .
C85 C 0.14758(15) 0.72698(16) 0.31386(15) 0.0223(6) Uani 1 1 d . . .
C86 C 0.23040(17) 0.76000(17) 0.34712(17) 0.0278(6) Uani 1 1 d . . .
C87 C 0.27006(17) 0.72922(17) 0.39155(17) 0.0296(7) Uani 1 1 d . . .
H87 H 0.3254 0.7514 0.4134 0.036 Uiso 1 1 calc R . .
C88 C 0.23418(18) 0.66786(16) 0.40640(16) 0.0293(7) Uani 1 1 d . C .
C89 C 0.15360(17) 0.63617(16) 0.37436(16) 0.0263(6) Uani 1 1 d . . .
H89 H 0.1269 0.5944 0.3832 0.032 Uiso 1 1 calc R . .
C90 C 0.11114(16) 0.66514(15) 0.32914(15) 0.0221(6) Uani 1 1 d . . .
C91 C 0.27485(18) 0.8281(2) 0.3347(2) 0.0389(8) Uani 1 1 d . . .
C92 C 0.2364(2) 0.89802(19) 0.3654(2) 0.0474(9) Uani 1 1 d . . .
H92A H 0.2622 0.9403 0.3541 0.071 Uiso 1 1 calc R . .
H92B H 0.2434 0.9156 0.4196 0.071 Uiso 1 1 calc R . .
H92C H 0.1790 0.8829 0.3420 0.071 Uiso 1 1 calc R . .
C93 C 0.2723(2) 0.8042(3) 0.2520(2) 0.0573(11) Uani 1 1 d . . .
H93A H 0.2960 0.7586 0.2334 0.086 Uiso 1 1 calc R . .
H93B H 0.3028 0.8471 0.2446 0.086 Uiso 1 1 calc R . .
H93C H 0.2165 0.7913 0.2247 0.086 Uiso 1 1 calc R . .
C94 C 0.3637(2) 0.8546(2) 0.3777(3) 0.0628(12) Uani 1 1 d . . .
H94A H 0.3914 0.8122 0.3583 0.094 Uiso 1 1 calc R . .
H94B H 0.3661 0.8684 0.4310 0.094 Uiso 1 1 calc R . .
H94C H 0.3896 0.9000 0.3710 0.094 Uiso 1 1 calc R . .
C95 C 0.2845(2) 0.63749(18) 0.45526(18) 0.0409(8) Uani 1 1 d DU . .
C96 C 0.3586(3) 0.6141(3) 0.4174(3) 0.0456(13) Uani 0.732(6) 1 d PDU C 1
H96A H 0.3890 0.6593 0.4135 0.068 Uiso 0.732(6) 1 calc PR C 1
H96B H 0.3381 0.5721 0.3674 0.068 Uiso 0.732(6) 1 calc PR C 1
H96C H 0.3937 0.5965 0.4482 0.068 Uiso 0.732(6) 1 calc PR C 1
C97 C 0.2408(3) 0.5690(3) 0.4598(3) 0.0563(17) Uani 0.732(6) 1 d PDU C 1
H97A H 0.2760 0.5525 0.4915 0.084 Uiso 0.732(6) 1 calc PR C 1
H97B H 0.2225 0.5270 0.4095 0.084 Uiso 0.732(6) 1 calc PR C 1
H97C H 0.1943 0.5814 0.4812 0.084 Uiso 0.732(6) 1 calc PR C 1
C98 C 0.3226(3) 0.7038(3) 0.5304(3) 0.0429(13) Uani 0.732(6) 1 d PDU C 1
H98A H 0.3508 0.7477 0.5230 0.064 Uiso 0.732(6) 1 calc PR C 1
H98B H 0.3608 0.6867 0.5592 0.064 Uiso 0.732(6) 1 calc PR C 1
H98C H 0.2808 0.7199 0.5578 0.064 Uiso 0.732(6) 1 calc PR C 1
C96X C 0.2770(8) 0.5501(5) 0.4155(7) 0.043(3) Uani 0.268(6) 1 d PDU C 2
H96D H 0.2231 0.5259 0.3836 0.064 Uiso 0.268(6) 1 calc PR C 2
H96E H 0.2861 0.5282 0.4526 0.064 Uiso 0.268(6) 1 calc PR C 2
H96F H 0.3170 0.5400 0.3846 0.064 Uiso 0.268(6) 1 calc PR C 2
C97X C 0.2333(7) 0.6353(8) 0.5197(6) 0.049(3) Uani 0.268(6) 1 d PDU C 2
H97D H 0.1788 0.6044 0.4950 0.073 Uiso 0.268(6) 1 calc PR C 2
H97E H 0.2310 0.6884 0.5518 0.073 Uiso 0.268(6) 1 calc PR C 2
H97F H 0.2602 0.6120 0.5501 0.073 Uiso 0.268(6) 1 calc PR C 2
C98X C 0.3626(8) 0.6868(9) 0.5028(11) 0.079(6) Uani 0.268(6) 1 d PDU C 2
H98D H 0.3880 0.6598 0.5302 0.119 Uiso 0.268(6) 1 calc PR C 2
H98E H 0.3543 0.7359 0.5385 0.119 Uiso 0.268(6) 1 calc PR C 2
H98F H 0.3974 0.6975 0.4715 0.119 Uiso 0.268(6) 1 calc PR C 2
C99 C -0.06460(15) 0.73260(15) 0.35456(15) 0.0216(6) Uani 1 1 d . . .
C100 C -0.11415(16) 0.76875(17) 0.40136(16) 0.0272(6) Uani 1 1 d . . .
C101 C -0.13891(17) 0.73374(18) 0.44676(16) 0.0320(7) Uani 1 1 d . . .
H101 H -0.1724 0.7573 0.4786 0.038 Uiso 1 1 calc R . .
C102 C -0.11825(18) 0.66661(19) 0.44899(16) 0.0327(7) Uani 1 1 d . . .
C103 C -0.07381(17) 0.62930(17) 0.39893(16) 0.0285(6) Uani 1 1 d . . .
H103 H -0.0611 0.5817 0.3964 0.034 Uiso 1 1 calc R . .
C104 C -0.04815(16) 0.66241(16) 0.35254(15) 0.0234(6) Uani 1 1 d . . .
C105 C -0.13412(18) 0.84636(18) 0.40641(17) 0.0340(7) Uani 1 1 d . . .
C106 C -0.1635(2) 0.8442(2) 0.32884(19) 0.0486(9) Uani 1 1 d . . .
H10D H -0.1828 0.8915 0.3340 0.073 Uiso 1 1 calc R . .
H10E H -0.2073 0.7986 0.3000 0.073 Uiso 1 1 calc R . .
H10F H -0.1192 0.8411 0.3029 0.073 Uiso 1 1 calc R . .
C107 C -0.0582(2) 0.91026(19) 0.4468(2) 0.0487(9) Uani 1 1 d . . .
H10G H -0.0160 0.8985 0.4188 0.073 Uiso 1 1 calc R . .
H10H H -0.0402 0.9130 0.4971 0.073 Uiso 1 1 calc R . .
H10I H -0.0697 0.9602 0.4505 0.073 Uiso 1 1 calc R . .
C108 C -0.1994(2) 0.8673(2) 0.4500(2) 0.0571(11) Uani 1 1 d . . .
H10J H -0.1805 0.8736 0.5015 0.086 Uiso 1 1 calc R . .
H10K H -0.2478 0.8256 0.4262 0.086 Uiso 1 1 calc R . .
H10L H -0.2117 0.9159 0.4504 0.086 Uiso 1 1 calc R . .
C109 C -0.1429(2) 0.6383(2) 0.50749(19) 0.0434(9) Uani 1 1 d . . .
C110 C -0.1127(2) 0.7055(2) 0.58530(18) 0.0495(9) Uani 1 1 d . . .
H11A H -0.1234 0.6869 0.6235 0.074 Uiso 1 1 calc R . .
H11B H -0.1406 0.7475 0.5883 0.074 Uiso 1 1 calc R . .
H11C H -0.0549 0.7249 0.5937 0.074 Uiso 1 1 calc R . .
C111 C -0.2344(2) 0.6134(3) 0.4919(2) 0.0661(13) Uani 1 1 d . . .
H11D H -0.2535 0.5677 0.4442 0.099 Uiso 1 1 calc R . .
H11E H -0.2585 0.6560 0.4893 0.099 Uiso 1 1 calc R . .
H11F H -0.2496 0.6006 0.5322 0.099 Uiso 1 1 calc R . .
C112 C -0.1053(3) 0.5712(2) 0.5083(2) 0.0580(11) Uani 1 1 d . . .
H11G H -0.1259 0.5263 0.4602 0.087 Uiso 1 1 calc R . .
H11H H -0.1188 0.5574 0.5485 0.087 Uiso 1 1 calc R . .
H11I H -0.0469 0.5868 0.5166 0.087 Uiso 1 1 calc R . .
N1 N 0.2488(2) 0.2704(3) 0.3012(3) 0.0886(14) Uani 1 1 d . . .
C113 C 0.2675(2) 0.2266(3) 0.2526(3) 0.0587(11) Uani 1 1 d . . .
C114 C 0.2924(3) 0.1711(3) 0.1922(3) 0.0834(15) Uani 1 1 d . . .
H11J H 0.3228 0.1402 0.2110 0.125 Uiso 1 1 calc R . .
H11K H 0.3265 0.1985 0.1705 0.125 Uiso 1 1 calc R . .
H11L H 0.2451 0.1367 0.1538 0.125 Uiso 1 1 calc R . .
N2 N -0.0779(6) 0.8475(7) -0.1100(5) 0.226(5) Uani 1 1 d . . .
C115 C -0.0363(5) 0.8428(5) -0.0609(4) 0.137(3) Uani 1 1 d . . .
C116 C 0.0093(3) 0.8335(3) -0.0033(3) 0.0783(14) Uani 1 1 d . . .
H11M H -0.0013 0.8673 0.0443 0.117 Uiso 1 1 calc R . .
H11N H 0.0663 0.8475 -0.0030 0.117 Uiso 1 1 calc R . .
H11O H -0.0046 0.7792 -0.0102 0.117 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O2 V1 O6 164.64(9) . . ?
O2 V1 O5 97.34(8) . . ?
O6 V1 O5 92.17(8) . . ?
O2 V1 O3 95.01(9) . . ?
O6 V1 O3 96.04(9) . . ?
O5 V1 O3 95.54(8) . . ?
O2 V1 O1 84.23(8) . . ?
O6 V1 O1 85.31(8) . . ?
O5 V1 O1 174.94(8) . . ?
O3 V1 O1 89.10(8) . . ?
O2 V1 O7 82.54(9) . . ?
O6 V1 O7 85.85(8) . . ?
O5 V1 O7 87.67(8) . . ?
O3 V1 O7 176.20(8) . . ?
O1 V1 O7 87.77(8) . . ?
S1 O1 V1 119.33(11) . . ?
C15 O2 V1 140.20(18) . . ?
C1 O3 V1 136.11(18) . . ?
C29 O5 V1 131.32(17) . . ?
C43 O6 V1 138.12(17) . . ?
S2 O7 V1 119.39(12) . . ?
O4 S1 O1 115.30(12) . . ?
O4 S1 C6 109.33(12) . . ?
O1 S1 C6 107.30(12) . . ?
O4 S1 C20 108.73(12) . . ?
O1 S1 C20 107.11(12) . . ?
C6 S1 C20 108.90(13) . . ?
O7 S2 O8 116.23(12) . . ?
O7 S2 C48 106.76(13) . . ?
O8 S2 C48 108.54(14) . . ?
O7 S2 C34 107.82(13) . . ?
O8 S2 C34 109.24(12) . . ?
C48 S2 C34 107.97(13) . . ?
O3 C1 C6 122.5(2) . . ?
O3 C1 C2 119.7(2) . . ?
C6 C1 C2 117.8(2) . . ?
C3 C2 C1 116.6(2) . . ?
C3 C2 C7 121.6(3) . . ?
C1 C2 C7 121.8(2) . . ?
C2 C3 C4 125.5(3) . . ?
C5 C4 C3 117.0(2) . . ?
C5 C4 C11 122.9(3) . . ?
C3 C4 C11 120.1(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C1 123.1(2) . . ?
C5 C6 S1 116.4(2) . . ?
C1 C6 S1 120.5(2) . . ?
C2 C7 C9 109.3(2) . . ?
C2 C7 C8 110.2(2) . . ?
C9 C7 C8 111.0(2) . . ?
C2 C7 C10 112.3(2) . . ?
C9 C7 C10 107.1(3) . . ?
C8 C7 C10 106.9(3) . . ?
C13 C11 C14 108.5(3) . . ?
C13 C11 C12 108.9(3) . . ?
C14 C11 C12 109.4(3) . . ?
C13 C11 C4 111.8(2) . . ?
C14 C11 C4 110.3(2) . . ?
C12 C11 C4 107.8(2) . . ?
O2 C15 C20 121.3(3) . . ?
O2 C15 C16 120.2(2) . . ?
C20 C15 C16 118.6(2) . . ?
C17 C16 C15 117.4(2) . . ?
C17 C16 C21 121.8(3) . . ?
C15 C16 C21 120.7(2) . . ?
C16 C17 C18 124.3(3) . . ?
C19 C18 C17 117.3(3) . . ?
C19 C18 C25 121.9(3) . . ?
C17 C18 C25 120.8(3) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C15 122.1(3) . . ?
C19 C20 S1 117.1(2) . . ?
C15 C20 S1 120.7(2) . . ?
C22 C21 C23 110.8(3) . . ?
C22 C21 C16 107.9(2) . . ?
C23 C21 C16 111.1(2) . . ?
C22 C21 C24 107.8(3) . . ?
C23 C21 C24 107.5(3) . . ?
C16 C21 C24 111.7(2) . . ?
C26X C25 C27 120.8(7) . . ?
C27 C25 C28 118.6(6) . . ?
C26X C25 C27X 113.4(6) . . ?
C26X C25 C18 114.8(5) . . ?
C27 C25 C18 113.5(6) . . ?
C28 C25 C18 112.9(4) . . ?
C27X C25 C18 109.6(5) . . ?
C26X C25 C28X 108.6(6) . . ?
C27X C25 C28X 102.6(6) . . ?
C18 C25 C28X 107.0(4) . . ?
C27 C25 C26 107.4(6) . . ?
C28 C25 C26 99.5(5) . . ?
C18 C25 C26 102.3(4) . . ?
C28X C25 C26 138.1(5) . . ?
O5 C29 C34 123.9(2) . . ?
O5 C29 C30 119.1(2) . . ?
C34 C29 C30 116.9(2) . . ?
C31 C30 C29 117.7(3) . . ?
C31 C30 C35 121.3(2) . . ?
C29 C30 C35 120.9(2) . . ?
C30 C31 C32 125.4(3) . . ?
C33 C32 C31 116.6(2) . . ?
C33 C32 C39 122.4(3) . . ?
C31 C32 C39 120.9(2) . . ?
C32 C33 C34 120.2(3) . . ?
C33 C34 C29 123.1(2) . . ?
C33 C34 S2 113.3(2) . . ?
C29 C34 S2 123.6(2) . . ?
C37 C35 C36 110.7(3) . . ?
C37 C35 C30 110.3(3) . . ?
C36 C35 C30 109.2(3) . . ?
C37 C35 C38 108.4(3) . . ?
C36 C35 C38 106.7(3) . . ?
C30 C35 C38 111.6(2) . . ?
C41 C39 C42 109.5(3) . . ?
C41 C39 C32 108.1(2) . . ?
C42 C39 C32 112.0(2) . . ?
C41 C39 C40 110.2(3) . . ?
C42 C39 C40 106.5(3) . . ?
C32 C39 C40 110.5(2) . . ?
O6 C43 C48 119.2(2) . . ?
O6 C43 C44 121.9(2) . . ?
C48 C43 C44 118.8(3) . . ?
C45 C44 C43 116.1(3) . . ?
C45 C44 C49 122.4(3) . . ?
C43 C44 C49 121.5(3) . . ?
C46 C45 C44 125.3(3) . . ?
C47 C46 C45 117.2(3) . . ?
C47 C46 C53 122.1(3) . . ?
C45 C46 C53 120.7(3) . . ?
C46 C47 C48 119.3(3) . . ?
C47 C48 C43 123.2(3) . . ?
C47 C48 S2 118.8(2) . . ?
C43 C48 S2 117.9(2) . . ?
C51 C49 C44 111.6(3) . . ?
C51 C49 C52 108.0(3) . . ?
C44 C49 C52 108.6(2) . . ?
C51 C49 C50 107.7(3) . . ?
C44 C49 C50 110.9(2) . . ?
C52 C49 C50 109.9(3) . . ?
C55 C53 C54 109.1(4) . . ?
C55 C53 C56 108.2(4) . . ?
C54 C53 C56 107.8(4) . . ?
C55 C53 C46 111.0(3) . . ?
C54 C53 C46 108.6(3) . . ?
C56 C53 C46 112.1(3) . . ?
O10 V2 O14 166.83(9) . . ?
O10 V2 O9 92.96(9) . . ?
O14 V2 O9 95.25(9) . . ?
O10 V2 O13 96.75(9) . . ?
O14 V2 O13 92.84(9) . . ?
O9 V2 O13 94.54(8) . . ?
O10 V2 O11 85.72(8) . . ?
O14 V2 O11 83.93(8) . . ?
O9 V2 O11 90.54(8) . . ?
O13 V2 O11 174.22(8) . . ?
O10 V2 O15 85.70(8) . . ?
O14 V2 O15 85.56(8) . . ?
O9 V2 O15 176.84(8) . . ?
O13 V2 O15 88.46(8) . . ?
O11 V2 O15 86.51(8) . . ?
C57 O9 V2 135.02(18) . . ?
C71 O10 V2 141.30(18) . . ?
S3 O11 V2 119.50(12) . . ?
C85 O13 V2 132.97(17) . . ?
C99 O14 V2 140.32(17) . . ?
S4 O15 V2 119.07(11) . . ?
O12 S3 O11 115.70(12) . . ?
O12 S3 C76 109.33(13) . . ?
O11 S3 C76 107.35(12) . . ?
O12 S3 C62 109.60(12) . . ?
O11 S3 C62 108.06(12) . . ?
C76 S3 C62 106.39(13) . . ?
O16 S4 O15 115.52(11) . . ?
O16 S4 C104 108.51(13) . . ?
O15 S4 C104 107.30(12) . . ?
O16 S4 C90 109.33(12) . . ?
O15 S4 C90 107.48(12) . . ?
C104 S4 C90 108.51(13) . . ?
O9 C57 C58 119.2(2) . . ?
O9 C57 C62 122.6(2) . . ?
C58 C57 C62 118.2(2) . . ?
C59 C58 C57 117.5(3) . . ?
C59 C58 C63 121.3(3) . . ?
C57 C58 C63 121.2(2) . . ?
C60 C59 C58 124.8(3) . . ?
C61 C60 C59 117.1(3) . . ?
C61 C60 C67 120.4(3) . . ?
C59 C60 C67 122.5(3) . . ?
C60 C61 C62 120.3(3) . . ?
C61 C62 C57 122.1(3) . . ?
C61 C62 S3 115.0(2) . . ?
C57 C62 S3 122.8(2) . . ?
C65 C63 C66 107.7(3) . . ?
C65 C63 C58 110.2(3) . . ?
C66 C63 C58 111.8(2) . . ?
C65 C63 C64 110.8(3) . . ?
C66 C63 C64 107.4(3) . . ?
C58 C63 C64 109.0(2) . . ?
C70 C67 C69 115.9(4) . . ?
C69X C67 C68X 119.4(12) . . ?
C69X C67 C60 112.2(9) . . ?
C70 C67 C60 109.5(3) . . ?
C69 C67 C60 113.2(3) . . ?
C68X C67 C60 111.9(7) . . ?
C70 C67 C68 107.0(4) . . ?
C69 C67 C68 102.1(4) . . ?
C60 C67 C68 108.6(3) . . ?
C69X C67 C70X 110.0(11) . . ?
C68X C67 C70X 99.8(10) . . ?
C60 C67 C70X 101.1(6) . . ?
O10 C71 C76 120.4(2) . . ?
O10 C71 C72 120.3(2) . . ?
C76 C71 C72 119.2(2) . . ?
C73 C72 C71 116.7(2) . . ?
C73 C72 C77 121.7(3) . . ?
C71 C72 C77 121.5(2) . . ?
C72 C73 C74 124.7(3) . . ?
C75 C74 C73 117.4(3) . . ?
C75 C74 C81 123.0(2) . . ?
C73 C74 C81 119.5(3) . . ?
C74 C75 C76 119.7(2) . . ?
C75 C76 C71 122.2(2) . . ?
C75 C76 S3 117.4(2) . . ?
C71 C76 S3 120.3(2) . . ?
C79 C77 C78 109.6(3) . . ?
C79 C77 C80 109.0(3) . . ?
C78 C77 C80 106.6(3) . . ?
C79 C77 C72 108.1(3) . . ?
C78 C77 C72 112.1(2) . . ?
C80 C77 C72 111.4(2) . . ?
C83 C81 C82 108.7(3) . . ?
C83 C81 C84 109.8(3) . . ?
C82 C81 C84 108.7(3) . . ?
C83 C81 C74 109.8(3) . . ?
C82 C81 C74 111.7(3) . . ?
C84 C81 C74 108.1(3) . . ?
O13 C85 C90 124.0(2) . . ?
O13 C85 C86 118.7(2) . . ?
C90 C85 C86 117.3(2) . . ?
C87 C86 C85 118.3(3) . . ?
C87 C86 C91 120.7(3) . . ?
C85 C86 C91 121.1(2) . . ?
C86 C87 C88 124.5(3) . . ?
C89 C88 C87 117.2(2) . . ?
C89 C88 C95 122.9(3) . . ?
C87 C88 C95 119.9(3) . . ?
C88 C89 C90 120.5(3) . . ?
C89 C90 C85 122.3(2) . . ?
C89 C90 S4 114.6(2) . . ?
C85 C90 S4 122.98(19) . . ?
C93 C91 C92 111.0(3) . . ?
C93 C91 C86 109.8(3) . . ?
C92 C91 C86 109.4(3) . . ?
C93 C91 C94 108.7(3) . . ?
C92 C91 C94 106.6(3) . . ?
C86 C91 C94 111.4(3) . . ?
C97 C95 C98X 126.7(7) . . ?
C97 C95 C98 114.1(4) . . ?
C98X C95 C98 37.5(9) . . ?
C97 C95 C96X 44.6(5) . . ?
C98X C95 C96X 119.0(9) . . ?
C98 C95 C96X 139.6(5) . . ?
C97 C95 C88 113.4(3) . . ?
C98X C95 C88 118.6(6) . . ?
C98 C95 C88 109.1(3) . . ?
C96X C95 C88 111.2(5) . . ?
C97 C95 C96 107.9(4) . . ?
C98X C95 C96 67.5(10) . . ?
C98 C95 C96 104.9(3) . . ?
C96X C95 C96 66.2(6) . . ?
C88 C95 C96 106.9(3) . . ?
C97 C95 C97X 53.0(5) . . ?
C98X C95 C97X 101.0(10) . . ?
C98 C95 C97X 68.7(5) . . ?
C96X C95 C97X 97.2(7) . . ?
C88 C95 C97X 105.5(4) . . ?
C96 C95 C97X 147.2(5) . . ?
O14 C99 C104 119.2(2) . . ?
O14 C99 C100 121.6(2) . . ?
C104 C99 C100 119.1(2) . . ?
C101 C100 C99 116.5(3) . . ?
C101 C100 C105 121.8(3) . . ?
C99 C100 C105 121.6(3) . . ?
C100 C101 C102 124.8(3) . . ?
C103 C102 C101 117.6(3) . . ?
C103 C102 C109 122.9(3) . . ?
C101 C102 C109 119.5(3) . . ?
C102 C103 C104 119.2(3) . . ?
C103 C104 C99 122.6(3) . . ?
C103 C104 S4 119.3(2) . . ?
C99 C104 S4 118.1(2) . . ?
C108 C105 C107 108.3(3) . . ?
C108 C105 C106 107.4(3) . . ?
C107 C105 C106 109.2(3) . . ?
C108 C105 C100 112.1(3) . . ?
C107 C105 C100 108.3(3) . . ?
C106 C105 C100 111.6(2) . . ?
C112 C109 C111 109.7(3) . . ?
C112 C109 C110 107.6(3) . . ?
C111 C109 C110 109.1(3) . . ?
C112 C109 C102 111.6(3) . . ?
C111 C109 C102 110.2(3) . . ?
C110 C109 C102 108.6(3) . . ?
N1 C113 C114 178.8(5) . . ?
N2 C115 C116 176.5(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O2 1.816(2) . ?
V1 O6 1.8520(19) . ?
V1 O5 1.8755(18) . ?
V1 O3 1.8765(19) . ?
V1 O1 2.0931(18) . ?
V1 O7 2.100(2) . ?
O1 S1 1.4781(19) . ?
O2 C15 1.337(3) . ?
O3 C1 1.348(3) . ?
O4 S1 1.4389(19) . ?
O5 C29 1.342(3) . ?
O6 C43 1.341(3) . ?
O7 S2 1.438(2) . ?
O8 S2 1.444(2) . ?
S1 C6 1.754(3) . ?
S1 C20 1.754(3) . ?
S2 C48 1.749(3) . ?
S2 C34 1.753(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.428(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.530(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.373(4) . ?
C4 C11 1.543(4) . ?
C5 C6 1.398(4) . ?
C7 C9 1.530(4) . ?
C7 C8 1.535(4) . ?
C7 C10 1.541(4) . ?
C11 C13 1.520(4) . ?
C11 C14 1.532(4) . ?
C11 C12 1.539(4) . ?
C15 C20 1.410(4) . ?
C15 C16 1.411(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.538(4) . ?
C17 C18 1.404(4) . ?
C18 C19 1.389(4) . ?
C18 C25 1.535(4) . ?
C19 C20 1.385(4) . ?
C21 C22 1.533(4) . ?
C21 C23 1.535(4) . ?
C21 C24 1.540(4) . ?
C25 C26X 1.454(6) . ?
C25 C27 1.487(7) . ?
C25 C28 1.513(6) . ?
C25 C27X 1.518(7) . ?
C25 C28X 1.609(6) . ?
C25 C26 1.627(6) . ?
C29 C34 1.411(4) . ?
C29 C30 1.425(4) . ?
C30 C31 1.391(4) . ?
C30 C35 1.536(4) . ?
C31 C32 1.397(4) . ?
C32 C33 1.381(4) . ?
C32 C39 1.539(4) . ?
C33 C34 1.400(4) . ?
C35 C37 1.527(5) . ?
C35 C36 1.530(5) . ?
C35 C38 1.538(4) . ?
C39 C41 1.517(4) . ?
C39 C42 1.527(4) . ?
C39 C40 1.541(4) . ?
C43 C48 1.397(4) . ?
C43 C44 1.411(4) . ?
C44 C45 1.399(4) . ?
C44 C49 1.533(4) . ?
C45 C46 1.398(4) . ?
C46 C47 1.380(4) . ?
C46 C53 1.531(4) . ?
C47 C48 1.389(4) . ?
C49 C51 1.533(4) . ?
C49 C52 1.536(4) . ?
C49 C50 1.538(4) . ?
C53 C55 1.522(6) . ?
C53 C54 1.523(5) . ?
C53 C56 1.529(6) . ?
V2 O10 1.8235(19) . ?
V2 O14 1.8365(19) . ?
V2 O9 1.8644(19) . ?
V2 O13 1.8687(18) . ?
V2 O11 2.0846(19) . ?
V2 O15 2.0868(19) . ?
O9 C57 1.344(3) . ?
O10 C71 1.338(3) . ?
O11 S3 1.459(2) . ?
O12 S3 1.450(2) . ?
O13 C85 1.342(3) . ?
O14 C99 1.337(3) . ?
O15 S4 1.4710(19) . ?
O16 S4 1.4355(19) . ?
S3 C76 1.751(3) . ?
S3 C62 1.759(3) . ?
S4 C104 1.755(3) . ?
S4 C90 1.759(3) . ?
C57 C58 1.411(4) . ?
C57 C62 1.413(4) . ?
C58 C59 1.397(4) . ?
C58 C63 1.544(4) . ?
C59 C60 1.391(4) . ?
C60 C61 1.384(4) . ?
C60 C67 1.543(4) . ?
C61 C62 1.394(4) . ?
C63 C65 1.524(4) . ?
C63 C66 1.532(4) . ?
C63 C64 1.547(4) . ?
C67 C69X 1.410(12) . ?
C67 C70 1.476(5) . ?
C67 C69 1.494(6) . ?
C67 C68X 1.535(12) . ?
C67 C68 1.604(6) . ?
C67 C70X 1.645(12) . ?
C71 C76 1.406(4) . ?
C71 C72 1.410(4) . ?
C72 C73 1.389(4) . ?
C72 C77 1.541(4) . ?
C73 C74 1.408(4) . ?
C74 C75 1.382(4) . ?
C74 C81 1.538(4) . ?
C75 C76 1.393(4) . ?
C77 C79 1.527(5) . ?
C77 C78 1.536(4) . ?
C77 C80 1.539(4) . ?
C81 C83 1.526(5) . ?
C81 C82 1.527(4) . ?
C81 C84 1.536(5) . ?
C85 C90 1.413(4) . ?
C85 C86 1.423(4) . ?
C86 C87 1.387(4) . ?
C86 C91 1.534(4) . ?
C87 C88 1.396(4) . ?
C88 C89 1.382(4) . ?
C88 C95 1.535(4) . ?
C89 C90 1.396(4) . ?
C91 C93 1.517(5) . ?
C91 C92 1.531(5) . ?
C91 C94 1.549(4) . ?
C95 C97 1.452(5) . ?
C95 C98X 1.476(10) . ?
C95 C98 1.513(5) . ?
C95 C96X 1.524(9) . ?
C95 C96 1.609(5) . ?
C95 C97X 1.668(10) . ?
C99 C104 1.396(4) . ?
C99 C100 1.409(4) . ?
C100 C101 1.389(4) . ?
C100 C105 1.538(4) . ?
C101 C102 1.393(4) . ?
C102 C103 1.387(4) . ?
C102 C109 1.542(4) . ?
C103 C104 1.388(4) . ?
C105 C108 1.526(4) . ?
C105 C107 1.527(5) . ?
C105 C106 1.531(5) . ?
C109 C112 1.519(5) . ?
C109 C111 1.531(5) . ?
C109 C110 1.536(5) . ?
N1 C113 1.135(5) . ?
C113 C114 1.434(6) . ?
N2 C115 1.163(9) . ?
C115 C116 1.374(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 V1 O1 S1 -54.67(13) . . . . ?
O6 V1 O1 S1 136.59(13) . . . . ?
O3 V1 O1 S1 40.45(13) . . . . ?
O7 V1 O1 S1 -137.40(13) . . . . ?
O6 V1 O2 C15 72.2(5) . . . . ?
O5 V1 O2 C15 -159.9(3) . . . . ?
O3 V1 O2 C15 -63.7(3) . . . . ?
O1 V1 O2 C15 24.9(3) . . . . ?
O7 V1 O2 C15 113.4(3) . . . . ?
O2 V1 O3 C1 86.0(3) . . . . ?
O6 V1 O3 C1 -83.3(3) . . . . ?
O5 V1 O3 C1 -176.1(3) . . . . ?
O1 V1 O3 C1 1.8(3) . . . . ?
O2 V1 O5 C29 -116.2(2) . . . . ?
O6 V1 O5 C29 51.7(2) . . . . ?
O3 V1 O5 C29 148.0(2) . . . . ?
O7 V1 O5 C29 -34.1(2) . . . . ?
O2 V1 O6 C43 21.4(5) . . . . ?
O5 V1 O6 C43 -107.0(2) . . . . ?
O3 V1 O6 C43 157.2(2) . . . . ?
O1 V1 O6 C43 68.6(2) . . . . ?
O7 V1 O6 C43 -19.5(2) . . . . ?
O2 V1 O7 S2 153.97(14) . . . . ?
O6 V1 O7 S2 -36.10(14) . . . . ?
O5 V1 O7 S2 56.25(14) . . . . ?
O1 V1 O7 S2 -121.56(14) . . . . ?
V1 O1 S1 O4 179.05(11) . . . . ?
V1 O1 S1 C6 -58.90(15) . . . . ?
V1 O1 S1 C20 57.90(15) . . . . ?
V1 O7 S2 O8 -175.88(12) . . . . ?
V1 O7 S2 C48 62.89(16) . . . . ?
V1 O7 S2 C34 -52.91(16) . . . . ?
V1 O3 C1 C6 -19.1(4) . . . . ?
V1 O3 C1 C2 161.8(2) . . . . ?
O3 C1 C2 C3 -177.5(2) . . . . ?
C6 C1 C2 C3 3.4(4) . . . . ?
O3 C1 C2 C7 2.3(4) . . . . ?
C6 C1 C2 C7 -176.9(3) . . . . ?
C1 C2 C3 C4 -1.6(4) . . . . ?
C7 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C3 C4 C11 178.3(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C11 C4 C5 C6 -177.3(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 S1 179.0(2) . . . . ?
O3 C1 C6 C5 178.3(3) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
O3 C1 C6 S1 -1.1(4) . . . . ?
C2 C1 C6 S1 178.1(2) . . . . ?
O4 S1 C6 C5 -14.5(3) . . . . ?
O1 S1 C6 C5 -140.2(2) . . . . ?
C20 S1 C6 C5 104.2(2) . . . . ?
O4 S1 C6 C1 165.0(2) . . . . ?
O1 S1 C6 C1 39.2(3) . . . . ?
C20 S1 C6 C1 -76.4(2) . . . . ?
C3 C2 C7 C9 114.6(3) . . . . ?
C1 C2 C7 C9 -65.2(3) . . . . ?
C3 C2 C7 C8 -123.2(3) . . . . ?
C1 C2 C7 C8 57.1(4) . . . . ?
C3 C2 C7 C10 -4.1(4) . . . . ?
C1 C2 C7 C10 176.2(3) . . . . ?
C5 C4 C11 C13 -5.5(4) . . . . ?
C3 C4 C11 C13 175.0(3) . . . . ?
C5 C4 C11 C14 -126.4(3) . . . . ?
C3 C4 C11 C14 54.1(4) . . . . ?
C5 C4 C11 C12 114.2(3) . . . . ?
C3 C4 C11 C12 -65.3(3) . . . . ?
V1 O2 C15 C20 0.3(5) . . . . ?
V1 O2 C15 C16 -179.9(2) . . . . ?
O2 C15 C16 C17 -174.0(2) . . . . ?
C20 C15 C16 C17 5.8(4) . . . . ?
O2 C15 C16 C21 8.7(4) . . . . ?
C20 C15 C16 C21 -171.5(2) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C21 C16 C17 C18 175.3(3) . . . . ?
C16 C17 C18 C19 -3.0(5) . . . . ?
C16 C17 C18 C25 -179.5(3) . . . . ?
C17 C18 C19 C20 3.9(4) . . . . ?
C25 C18 C19 C20 -179.7(3) . . . . ?
C18 C19 C20 C15 0.0(4) . . . . ?
C18 C19 C20 S1 -177.3(2) . . . . ?
O2 C15 C20 C19 174.8(3) . . . . ?
C16 C15 C20 C19 -5.0(4) . . . . ?
O2 C15 C20 S1 -8.0(4) . . . . ?
C16 C15 C20 S1 172.2(2) . . . . ?
O4 S1 C20 C19 29.6(3) . . . . ?
O1 S1 C20 C19 154.8(2) . . . . ?
C6 S1 C20 C19 -89.4(2) . . . . ?
O4 S1 C20 C15 -147.8(2) . . . . ?
O1 S1 C20 C15 -22.5(3) . . . . ?
C6 S1 C20 C15 93.2(2) . . . . ?
C17 C16 C21 C22 -115.7(3) . . . . ?
C15 C16 C21 C22 61.5(3) . . . . ?
C17 C16 C21 C23 122.7(3) . . . . ?
C15 C16 C21 C23 -60.2(4) . . . . ?
C17 C16 C21 C24 2.6(4) . . . . ?
C15 C16 C21 C24 179.8(3) . . . . ?
C19 C18 C25 C26X -98.1(6) . . . . ?
C17 C18 C25 C26X 78.3(7) . . . . ?
C19 C18 C25 C27 46.6(7) . . . . ?
C17 C18 C25 C27 -137.1(6) . . . . ?
C19 C18 C25 C28 -174.8(6) . . . . ?
C17 C18 C25 C28 1.6(6) . . . . ?
C19 C18 C25 C27X 30.9(7) . . . . ?
C17 C18 C25 C27X -152.8(6) . . . . ?
C19 C18 C25 C28X 141.4(5) . . . . ?
C17 C18 C25 C28X -42.2(5) . . . . ?
C19 C18 C25 C26 -68.8(5) . . . . ?
C17 C18 C25 C26 107.5(4) . . . . ?
V1 O5 C29 C34 12.9(4) . . . . ?
V1 O5 C29 C30 -166.23(19) . . . . ?
O5 C29 C30 C31 178.4(2) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
O5 C29 C30 C35 0.7(4) . . . . ?
C34 C29 C30 C35 -178.5(3) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C35 C30 C31 C32 177.6(3) . . . . ?
C30 C31 C32 C33 1.0(4) . . . . ?
C30 C31 C32 C39 179.0(3) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C39 C32 C33 C34 -178.8(2) . . . . ?
C32 C33 C34 C29 0.0(4) . . . . ?
C32 C33 C34 S2 179.0(2) . . . . ?
O5 C29 C34 C33 -178.3(2) . . . . ?
C30 C29 C34 C33 0.9(4) . . . . ?
O5 C29 C34 S2 2.8(4) . . . . ?
C30 C29 C34 S2 -178.1(2) . . . . ?
O7 S2 C34 C33 -159.1(2) . . . . ?
O8 S2 C34 C33 -31.9(2) . . . . ?
C48 S2 C34 C33 85.9(2) . . . . ?
O7 S2 C34 C29 20.0(3) . . . . ?
O8 S2 C34 C29 147.1(2) . . . . ?
C48 S2 C34 C29 -95.0(3) . . . . ?
C31 C30 C35 C37 120.3(3) . . . . ?
C29 C30 C35 C37 -62.1(4) . . . . ?
C31 C30 C35 C36 -117.9(3) . . . . ?
C29 C30 C35 C36 59.7(4) . . . . ?
C31 C30 C35 C38 -0.3(4) . . . . ?
C29 C30 C35 C38 177.4(3) . . . . ?
C33 C32 C39 C41 105.1(4) . . . . ?
C31 C32 C39 C41 -72.8(4) . . . . ?
C33 C32 C39 C42 -15.7(4) . . . . ?
C31 C32 C39 C42 166.4(3) . . . . ?
C33 C32 C39 C40 -134.3(3) . . . . ?
C31 C32 C39 C40 47.8(4) . . . . ?
V1 O6 C43 C48 37.7(4) . . . . ?
V1 O6 C43 C44 -145.2(2) . . . . ?
O6 C43 C44 C45 -177.8(2) . . . . ?
C48 C43 C44 C45 -0.6(4) . . . . ?
O6 C43 C44 C49 0.0(4) . . . . ?
C48 C43 C44 C49 177.1(2) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C49 C44 C45 C46 -176.2(3) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C44 C45 C46 C53 -179.8(3) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C53 C46 C47 C48 178.6(3) . . . . ?
C46 C47 C48 C43 0.7(4) . . . . ?
C46 C47 C48 S2 179.3(2) . . . . ?
O6 C43 C48 C47 176.8(2) . . . . ?
C44 C43 C48 C47 -0.4(4) . . . . ?
O6 C43 C48 S2 -1.9(3) . . . . ?
C44 C43 C48 S2 -179.1(2) . . . . ?
O7 S2 C48 C47 136.8(2) . . . . ?
O8 S2 C48 C47 10.8(3) . . . . ?
C34 S2 C48 C47 -107.5(2) . . . . ?
O7 S2 C48 C43 -44.5(2) . . . . ?
O8 S2 C48 C43 -170.5(2) . . . . ?
C34 S2 C48 C43 71.2(2) . . . . ?
C45 C44 C49 C51 -5.1(4) . . . . ?
C43 C44 C49 C51 177.3(3) . . . . ?
C45 C44 C49 C52 113.8(3) . . . . ?
C43 C44 C49 C52 -63.7(3) . . . . ?
C45 C44 C49 C50 -125.2(3) . . . . ?
C43 C44 C49 C50 57.2(4) . . . . ?
C47 C46 C53 C55 132.5(4) . . . . ?
C45 C46 C53 C55 -49.1(5) . . . . ?
C47 C46 C53 C54 -107.5(4) . . . . ?
C45 C46 C53 C54 70.9(4) . . . . ?
C47 C46 C53 C56 11.4(5) . . . . ?
C45 C46 C53 C56 -170.1(4) . . . . ?
O10 V2 O9 C57 69.8(3) . . . . ?
O14 V2 O9 C57 -99.9(3) . . . . ?
O13 V2 O9 C57 166.8(2) . . . . ?
O11 V2 O9 C57 -16.0(3) . . . . ?
O14 V2 O10 C71 49.9(5) . . . . ?
O9 V2 O10 C71 -78.7(3) . . . . ?
O13 V2 O10 C71 -173.6(3) . . . . ?
O11 V2 O10 C71 11.6(3) . . . . ?
O15 V2 O10 C71 98.4(3) . . . . ?
O10 V2 O11 S3 -47.90(14) . . . . ?
O14 V2 O11 S3 140.25(14) . . . . ?
O9 V2 O11 S3 45.03(14) . . . . ?
O15 V2 O11 S3 -133.85(13) . . . . ?
O10 V2 O13 C85 -114.0(2) . . . . ?
O14 V2 O13 C85 56.9(2) . . . . ?
O9 V2 O13 C85 152.4(2) . . . . ?
O15 V2 O13 C85 -28.5(2) . . . . ?
O10 V2 O14 C99 34.7(5) . . . . ?
O9 V2 O14 C99 163.1(3) . . . . ?
O13 V2 O14 C99 -102.1(3) . . . . ?
O11 V2 O14 C99 73.1(3) . . . . ?
O15 V2 O14 C99 -13.9(3) . . . . ?
O10 V2 O15 S4 150.66(13) . . . . ?
O14 V2 O15 S4 -39.21(13) . . . . ?
O13 V2 O15 S4 53.77(13) . . . . ?
O11 V2 O15 S4 -123.38(13) . . . . ?
V2 O11 S3 O12 -177.69(11) . . . . ?
V2 O11 S3 C76 59.96(16) . . . . ?
V2 O11 S3 C62 -54.43(16) . . . . ?
V2 O15 S4 O16 -176.82(11) . . . . ?
V2 O15 S4 C104 62.04(15) . . . . ?
V2 O15 S4 C90 -54.49(15) . . . . ?
V2 O9 C57 C58 -178.6(2) . . . . ?
V2 O9 C57 C62 1.5(4) . . . . ?
O9 C57 C58 C59 -177.5(3) . . . . ?
C62 C57 C58 C59 2.4(4) . . . . ?
O9 C57 C58 C63 3.4(4) . . . . ?
C62 C57 C58 C63 -176.7(3) . . . . ?
C57 C58 C59 C60 -0.3(5) . . . . ?
C63 C58 C59 C60 178.8(3) . . . . ?
C58 C59 C60 C61 -2.1(5) . . . . ?
C58 C59 C60 C67 178.8(3) . . . . ?
C59 C60 C61 C62 2.4(4) . . . . ?
C67 C60 C61 C62 -178.5(3) . . . . ?
C60 C61 C62 C57 -0.3(4) . . . . ?
C60 C61 C62 S3 -176.6(2) . . . . ?
O9 C57 C62 C61 177.8(3) . . . . ?
C58 C57 C62 C61 -2.1(4) . . . . ?
O9 C57 C62 S3 -6.3(4) . . . . ?
C58 C57 C62 S3 173.8(2) . . . . ?
O12 S3 C62 C61 -22.7(3) . . . . ?
O11 S3 C62 C61 -149.6(2) . . . . ?
C76 S3 C62 C61 95.4(2) . . . . ?
O12 S3 C62 C57 161.0(2) . . . . ?
O11 S3 C62 C57 34.2(3) . . . . ?
C76 S3 C62 C57 -80.9(3) . . . . ?
C59 C58 C63 C65 119.0(3) . . . . ?
C57 C58 C63 C65 -62.0(4) . . . . ?
C59 C58 C63 C66 -0.7(4) . . . . ?
C57 C58 C63 C66 178.4(3) . . . . ?
C59 C58 C63 C64 -119.3(3) . . . . ?
C57 C58 C63 C64 59.8(4) . . . . ?
C61 C60 C67 C69X 127.2(12) . . . . ?
C59 C60 C67 C69X -53.7(12) . . . . ?
C61 C60 C67 C70 -61.2(5) . . . . ?
C59 C60 C67 C70 117.8(4) . . . . ?
C61 C60 C67 C69 167.8(4) . . . . ?
C59 C60 C67 C69 -13.2(6) . . . . ?
C61 C60 C67 C68X -10.2(10) . . . . ?
C59 C60 C67 C68X 168.8(10) . . . . ?
C61 C60 C67 C68 55.2(4) . . . . ?
C59 C60 C67 C68 -125.7(4) . . . . ?
C61 C60 C67 C70X -115.6(7) . . . . ?
C59 C60 C67 C70X 63.4(8) . . . . ?
V2 O10 C71 C76 8.1(4) . . . . ?
V2 O10 C71 C72 -173.9(2) . . . . ?
O10 C71 C72 C73 -177.7(2) . . . . ?
C76 C71 C72 C73 0.3(4) . . . . ?
O10 C71 C72 C77 -0.6(4) . . . . ?
C76 C71 C72 C77 177.4(3) . . . . ?
C71 C72 C73 C74 0.6(4) . . . . ?
C77 C72 C73 C74 -176.5(3) . . . . ?
C72 C73 C74 C75 -0.7(5) . . . . ?
C72 C73 C74 C81 -178.0(3) . . . . ?
C73 C74 C75 C76 -0.1(4) . . . . ?
C81 C74 C75 C76 177.1(3) . . . . ?
C74 C75 C76 C71 0.9(4) . . . . ?
C74 C75 C76 S3 178.6(2) . . . . ?
O10 C71 C76 C75 177.0(2) . . . . ?
C72 C71 C76 C75 -1.0(4) . . . . ?
O10 C71 C76 S3 -0.6(4) . . . . ?
C72 C71 C76 S3 -178.6(2) . . . . ?
O12 S3 C76 C75 22.9(3) . . . . ?
O11 S3 C76 C75 149.2(2) . . . . ?
C62 S3 C76 C75 -95.3(2) . . . . ?
O12 S3 C76 C71 -159.4(2) . . . . ?
O11 S3 C76 C71 -33.1(3) . . . . ?
C62 S3 C76 C71 82.4(2) . . . . ?
C73 C72 C77 C79 107.0(3) . . . . ?
C71 C72 C77 C79 -70.0(3) . . . . ?
C73 C72 C77 C78 -132.2(3) . . . . ?
C71 C72 C77 C78 50.8(4) . . . . ?
C73 C72 C77 C80 -12.9(4) . . . . ?
C71 C72 C77 C80 170.2(3) . . . . ?
C75 C74 C81 C83 128.7(3) . . . . ?
C73 C74 C81 C83 -54.2(4) . . . . ?
C75 C74 C81 C82 8.0(5) . . . . ?
C73 C74 C81 C82 -174.9(3) . . . . ?
C75 C74 C81 C84 -111.6(3) . . . . ?
C73 C74 C81 C84 65.5(4) . . . . ?
V2 O13 C85 C90 7.8(4) . . . . ?
V2 O13 C85 C86 -172.24(19) . . . . ?
O13 C85 C86 C87 -179.4(3) . . . . ?
C90 C85 C86 C87 0.6(4) . . . . ?
O13 C85 C86 C91 0.9(4) . . . . ?
C90 C85 C86 C91 -179.1(3) . . . . ?
C85 C86 C87 C88 -0.3(5) . . . . ?
C91 C86 C87 C88 179.4(3) . . . . ?
C86 C87 C88 C89 0.0(5) . . . . ?
C86 C87 C88 C95 178.8(3) . . . . ?
C87 C88 C89 C90 0.1(4) . . . . ?
C95 C88 C89 C90 -178.7(3) . . . . ?
C88 C89 C90 C85 0.2(4) . . . . ?
C88 C89 C90 S4 178.2(2) . . . . ?
O13 C85 C90 C89 179.4(3) . . . . ?
C86 C85 C90 C89 -0.5(4) . . . . ?
O13 C85 C90 S4 1.6(4) . . . . ?
C86 C85 C90 S4 -178.4(2) . . . . ?
O16 S4 C90 C89 -28.0(3) . . . . ?
O15 S4 C90 C89 -154.1(2) . . . . ?
C104 S4 C90 C89 90.2(2) . . . . ?
O16 S4 C90 C85 150.1(2) . . . . ?
O15 S4 C90 C85 24.0(3) . . . . ?
C104 S4 C90 C85 -91.8(3) . . . . ?
C87 C86 C91 C93 119.7(3) . . . . ?
C85 C86 C91 C93 -60.6(4) . . . . ?
C87 C86 C91 C92 -118.2(3) . . . . ?
C85 C86 C91 C92 61.5(4) . . . . ?
C87 C86 C91 C94 -0.7(5) . . . . ?
C85 C86 C91 C94 179.0(3) . . . . ?
C89 C88 C95 C97 4.3(5) . . . . ?
C87 C88 C95 C97 -174.5(4) . . . . ?
C89 C88 C95 C98X -163.9(11) . . . . ?
C87 C88 C95 C98X 17.4(12) . . . . ?
C89 C88 C95 C98 -124.0(4) . . . . ?
C87 C88 C95 C98 57.2(5) . . . . ?
C89 C88 C95 C96X 52.6(7) . . . . ?
C87 C88 C95 C96X -126.1(7) . . . . ?
C89 C88 C95 C96 123.0(3) . . . . ?
C87 C88 C95 C96 -55.7(4) . . . . ?
C89 C88 C95 C97X -51.6(6) . . . . ?
C87 C88 C95 C97X 129.6(6) . . . . ?
V2 O14 C99 C104 35.5(4) . . . . ?
V2 O14 C99 C100 -147.4(2) . . . . ?
O14 C99 C100 C101 -172.7(2) . . . . ?
C104 C99 C100 C101 4.4(4) . . . . ?
O14 C99 C100 C105 2.5(4) . . . . ?
C104 C99 C100 C105 179.6(3) . . . . ?
C99 C100 C101 C102 0.1(4) . . . . ?
C105 C100 C101 C102 -175.2(3) . . . . ?
C100 C101 C102 C103 -4.2(4) . . . . ?
C100 C101 C102 C109 174.0(3) . . . . ?
C101 C102 C103 C104 3.7(4) . . . . ?
C109 C102 C103 C104 -174.4(3) . . . . ?
C102 C103 C104 C99 0.6(4) . . . . ?
C102 C103 C104 S4 178.6(2) . . . . ?
O14 C99 C104 C103 172.3(2) . . . . ?
C100 C99 C104 C103 -4.9(4) . . . . ?
O14 C99 C104 S4 -5.6(3) . . . . ?
C100 C99 C104 S4 177.2(2) . . . . ?
O16 S4 C104 C103 17.6(3) . . . . ?
O15 S4 C104 C103 143.1(2) . . . . ?
C90 S4 C104 C103 -101.1(2) . . . . ?
O16 S4 C104 C99 -164.4(2) . . . . ?
O15 S4 C104 C99 -38.9(2) . . . . ?
C90 S4 C104 C99 76.9(2) . . . . ?
C101 C100 C105 C108 -14.6(4) . . . . ?
C99 C100 C105 C108 170.4(3) . . . . ?
C101 C100 C105 C107 104.8(3) . . . . ?
C99 C100 C105 C107 -70.2(3) . . . . ?
C101 C100 C105 C106 -135.0(3) . . . . ?
C99 C100 C105 C106 50.0(4) . . . . ?
C103 C102 C109 C112 6.0(4) . . . . ?
C101 C102 C109 C112 -172.1(3) . . . . ?
C103 C102 C109 C111 -116.2(4) . . . . ?
C101 C102 C109 C111 65.8(4) . . . . ?
C103 C102 C109 C110 124.4(3) . . . . ?
C101 C102 C109 C110 -53.6(4) . . . . ?
