#------------------------------------------------------------------------------
#$Date: 2019-06-20 12:57:00 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/16/1551603.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_1551603
loop_
_publ_author_name
'MIKURIYA, Masahiro'
'FUKUTANI, Masami'
'OMOTE, Masataka'
'YOSHIOKA, Daisuke'
'MITSUHASHI, Ryoji'
_publ_section_title
;
 Synthesis and Crystal Structure of a Tetranuclear Oxidovanadium(IV)
 Complex with 2,6-Bis(hydroxymethyl)-4-methylphenol
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              15
_journal_paper_doi               10.2116/xraystruct.32.15
_journal_volume                  32
_journal_year                    2016
_chemical_formula_sum            'C34 H62 N2 O20 S2 V4'
_chemical_formula_weight         1086.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                109.294(9)
_cell_angle_beta                 114.158(7)
_cell_angle_gamma                102.452(9)
_cell_formula_units_Z            1
_cell_length_a                   10.799(5)
_cell_length_b                   11.339(5)
_cell_length_c                   11.703(5)
_cell_measurement_reflns_used    7044
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.534
_cell_measurement_theta_min      2.371
_cell_volume                     1127.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7044
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.534
_diffrn_reflns_theta_min         2.371
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0367P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3630
_reflns_number_total             5060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            32_15_1.txt
_cod_data_source_block           ydkr_a
_cod_original_cell_volume        1127.0(8)
_cod_database_code               1551603
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.6255(4) 0.7807(4) 0.9907(4) 0.0134(7) Uani 1 1 d . .
C2 C 0.7197(4) 0.7126(3) 0.9959(4) 0.0140(7) Uani 1 1 d . .
C3 C 0.8683(4) 0.7865(4) 1.0457(4) 0.0153(8) Uani 1 1 d . .
C4 C 0.9215(4) 0.9248(4) 1.0858(4) 0.0175(8) Uani 1 1 d . .
H4 H 1.0233 0.9737 1.1208 0.021 Uiso 1 1 calc R U
C5 C 0.8283(4) 0.9932(4) 1.0756(4) 0.0155(8) Uani 1 1 d . .
C6 C 0.6823(4) 0.9187(3) 1.0293(4) 0.0146(8) Uani 1 1 d . .
H6 H 0.6178 0.9646 1.0238 0.018 Uiso 1 1 calc R U
C7 C 0.4656(4) 0.7151(3) 0.9480(4) 0.0151(8) Uani 1 1 d . .
H7 H 0.4490 0.7740 1.0192 0.018 Uiso 1 1 calc R U
H7A H 0.4004 0.7097 0.8558 0.018 Uiso 1 1 calc R U
C8 C 0.9667(4) 0.7102(4) 1.0579(4) 0.0160(8) Uani 1 1 d . .
H8 H 0.9254 0.6304 0.9649 0.019 Uiso 1 1 calc R U
H8A H 1.0672 0.7706 1.0879 0.019 Uiso 1 1 calc R U
C9 C 0.8848(4) 1.1447(4) 1.1203(4) 0.0213(9) Uani 1 1 d . .
H9 H 0.8207 1.1602 1.0438 0.032 Uiso 1 1 calc R U
H9A H 0.9866 1.1780 1.1400 0.032 Uiso 1 1 calc R U
H9B H 0.8836 1.1940 1.2059 0.032 Uiso 1 1 calc R U
C10 C 0.1814(4) 0.1947(3) 0.6597(4) 0.0188(8) Uani 1 1 d . .
H10A H 0.1187 0.1464 0.6862 0.023 Uiso 1 1 calc R U
H10B H 0.2441 0.1458 0.6465 0.023 Uiso 1 1 calc R U
C11 C 0.0836(4) 0.1926(4) 0.5229(4) 0.0263(9) Uani 1 1 d . .
H11 H 0.0177 0.2365 0.5343 0.039 Uiso 1 1 calc R U
H11A H 0.0239 0.0977 0.4475 0.039 Uiso 1 1 calc R U
H11B H 0.1455 0.2422 0.4976 0.039 Uiso 1 1 calc R U
C12 C 0.4884(4) 0.2733(4) 0.3915(4) 0.0230(9) Uani 1 1 d . .
H12 H 0.4688 0.2432 0.2938 0.028 Uiso 1 1 calc R U
H12A H 0.4913 0.3667 0.4274 0.028 Uiso 1 1 calc R U
C13 C 0.6457(5) 0.1396(4) 0.4391(4) 0.0224(9) Uani 1 1 d . .
H13 H 0.7413 0.1488 0.5121 0.027 Uiso 1 1 calc R U
H13A H 0.5648 0.0742 0.4352 0.027 Uiso 1 1 calc R U
C14 C 0.7622(4) 0.3852(4) 0.4999(4) 0.0237(9) Uani 1 1 d . .
H14 H 0.8527 0.3673 0.5362 0.028 Uiso 1 1 calc R U
H14A H 0.7358 0.3786 0.4058 0.028 Uiso 1 1 calc R U
C15 C 0.3624(5) 0.1777(4) 0.3872(5) 0.0301(10) Uani 1 1 d . .
H15 H 0.3476 0.0828 0.3364 0.045 Uiso 1 1 calc R U
H15A H 0.2710 0.1890 0.3382 0.045 Uiso 1 1 calc R U
H15B H 0.3873 0.1994 0.4843 0.045 Uiso 1 1 calc R U
C16 C 0.6339(5) 0.0823(4) 0.2985(4) 0.0291(10) Uani 1 1 d . .
H16 H 0.5384 0.0706 0.2250 0.044 Uiso 1 1 calc R U
H16A H 0.6405 -0.0066 0.2762 0.044 Uiso 1 1 calc R U
H16B H 0.7151 0.1452 0.3021 0.044 Uiso 1 1 calc R U
V2 V 0.46961(7) 0.44883(6) 0.81692(6) 0.01264(15) Uani 1 1 d . .
V1 V 0.21459(7) 0.47055(6) 0.86559(6) 0.01263(15) Uani 1 1 d . .
S1 S 0.68213(10) 0.28987(9) 0.82452(10) 0.0143(2) Uani 1 1 d . .
O3 O 0.6777(3) 0.5762(2) 0.9593(2) 0.0130(5) Uani 1 1 d . .
O2 O 0.2748(3) 0.3321(2) 0.7717(2) 0.0144(5) Uani 1 1 d . .
O4 O 0.5324(3) 0.2950(2) 0.7774(3) 0.0147(5) Uani 1 1 d . .
O1 O 0.4240(3) 0.5806(2) 0.9356(2) 0.0123(5) Uani 1 1 d . .
O10 O 0.9751(3) 0.6641(3) 1.1631(3) 0.0178(6) Uani 1 1 d . .
H10 H 1.039(5) 0.650(5) 1.184(5) 0.042(17) Uiso 1 1 d . .
O9 O 0.7777(3) 0.3722(2) 0.9810(3) 0.0158(5) Uani 1 1 d . .
O7 O 0.6629(3) 0.1500(2) 0.7816(3) 0.0220(6) Uani 1 1 d . .
O8 O 0.7531(3) 0.3530(3) 0.7625(3) 0.0196(6) Uani 1 1 d . .
O5 O 0.4367(3) 0.4764(2) 0.6855(3) 0.0185(6) Uani 1 1 d . .
O6 O 0.1222(3) 0.4974(2) 0.7373(3) 0.0189(6) Uani 1 1 d . .
N1 N 0.6367(3) 0.2776(3) 0.4835(3) 0.0180(7) Uani 1 1 d . .
H1 H 0.6509 0.3071 0.5801 0.022 Uiso 1 1 calc R U
C17 C 0.7952(5) 0.5273(4) 0.5991(4) 0.0310(10) Uani 1 1 d . .
H17 H 0.7112 0.5507 0.5570 0.047 Uiso 1 1 calc R U
H17A H 0.8848 0.5923 0.6157 0.047 Uiso 1 1 calc R U
H17B H 0.8113 0.5320 0.6895 0.047 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
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
C6 C1 C2 118.3(3) . .
C6 C1 C7 117.2(3) . .
C2 C1 C7 124.6(3) . .
O3 C2 C3 116.4(3) . .
O3 C2 C1 124.4(3) . .
C3 C2 C1 119.2(3) . .
C4 C3 C2 120.7(3) . .
C4 C3 C8 122.3(3) . .
C2 C3 C8 117.0(3) . .
C3 C4 C5 121.0(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 117.3(3) . .
C6 C5 C9 120.9(3) . .
C4 C5 C9 121.7(3) . .
C5 C6 C1 123.4(3) . .
C5 C6 H6 118.3 . .
C1 C6 H6 118.3 . .
O1 C7 C1 113.5(3) . .
O1 C7 H7 108.9 . .
C1 C7 H7 108.9 . .
O1 C7 H7A 108.9 . .
C1 C7 H7A 108.9 . .
H7 C7 H7A 107.7 . .
O10 C8 C3 108.5(3) . .
O10 C8 H8 110.0 . .
C3 C8 H8 110.0 . .
O10 C8 H8A 110.0 . .
C3 C8 H8A 110.0 . .
H8 C8 H8A 108.4 . .
C5 C9 H9 109.5 . .
C5 C9 H9A 109.5 . .
H9 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O2 C10 C11 111.2(3) . .
O2 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
O2 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C10 C11 H11 109.5 . .
C10 C11 H11A 109.5 . .
H11 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C12 C15 112.6(3) . .
N1 C12 H12 109.1 . .
C15 C12 H12 109.1 . .
N1 C12 H12A 109.1 . .
C15 C12 H12A 109.1 . .
H12 C12 H12A 107.8 . .
C16 C13 N1 113.6(3) . .
C16 C13 H13 108.8 . .
N1 C13 H13 108.8 . .
C16 C13 H13A 108.8 . .
N1 C13 H13A 108.8 . .
H13 C13 H13A 107.7 . .
C17 C14 N1 112.5(3) . .
C17 C14 H14 109.1 . .
N1 C14 H14 109.1 . .
C17 C14 H14A 109.1 . .
N1 C14 H14A 109.1 . .
H14 C14 H14A 107.8 . .
C12 C15 H15 109.5 . .
C12 C15 H15A 109.5 . .
H15 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C16 H16 109.5 . .
C13 C16 H16A 109.5 . .
H16 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O5 V2 O3 103.61(12) . .
O5 V2 O2 105.45(12) . .
O3 V2 O2 149.13(10) . .
O5 V2 O1 105.52(12) . .
O3 V2 O1 84.57(10) . .
O2 V2 O1 77.87(10) . .
O5 V2 O4 103.50(12) . .
O3 V2 O4 89.81(10) . .
O2 V2 O4 93.35(10) . .
O1 V2 O4 150.95(10) . .
O5 V2 V1 104.26(10) . .
O3 V2 V1 122.00(8) . .
O2 V2 V1 39.45(7) . .
O1 V2 V1 39.15(7) . .
O4 V2 V1 130.22(7) . .
O6 V1 O1 103.26(12) . .
O6 V1 O2 100.42(12) . .
O1 V1 O2 77.17(10) . .
O6 V1 O9 96.56(12) . 2_667
O1 V1 O9 88.85(10) . 2_667
O2 V1 O9 160.06(11) . 2_667
O6 V1 O10 93.96(13) . 2_667
O1 V1 O10 162.70(11) . 2_667
O2 V1 O10 98.32(11) . 2_667
O9 V1 O10 90.83(11) 2_667 2_667
O6 V1 O3 174.64(11) . 2_667
O1 V1 O3 82.04(9) . 2_667
O2 V1 O3 81.46(10) . 2_667
O9 V1 O3 82.58(10) 2_667 2_667
O10 V1 O3 80.77(10) 2_667 2_667
O6 V1 V2 99.46(10) . .
O1 V1 V2 39.01(7) . .
O2 V1 V2 38.88(7) . .
O9 V1 V2 127.67(7) 2_667 .
O10 V1 V2 136.72(9) 2_667 .
O3 V1 V2 85.17(7) 2_667 .
O7 S1 O8 112.23(16) . .
O7 S1 O9 110.28(15) . .
O8 S1 O9 107.55(15) . .
O7 S1 O4 108.64(15) . .
O8 S1 O4 108.92(15) . .
O9 S1 O4 109.19(14) . .
C2 O3 V2 119.3(2) . .
C2 O3 V1 115.6(2) . 2_667
V2 O3 V1 114.46(11) . 2_667
C10 O2 V2 126.8(2) . .
C10 O2 V1 127.9(2) . .
V2 O2 V1 101.66(11) . .
S1 O4 V2 132.65(14) . .
C7 O1 V2 116.8(2) . .
C7 O1 V1 119.9(2) . .
V2 O1 V1 101.84(11) . .
C8 O10 V1 121.5(2) . 2_667
C8 O10 H10 106(4) . .
V1 O10 H10 118(4) 2_667 .
S1 O9 V1 136.28(16) . 2_667
C12 N1 C14 111.8(3) . .
C12 N1 C13 114.0(3) . .
C14 N1 C13 111.9(3) . .
C12 N1 H1 106.2 . .
C14 N1 H1 106.2 . .
C13 N1 H1 106.2 . .
C14 C17 H17 109.5 . .
C14 C17 H17A 109.5 . .
H17 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.386(5) .
C1 C2 1.398(5) .
C1 C7 1.509(5) .
C2 O3 1.372(4) .
C2 C3 1.396(5) .
C3 C4 1.383(5) .
C3 C8 1.501(5) .
C4 C5 1.389(5) .
C4 H4 0.9500 .
C5 C6 1.384(5) .
C5 C9 1.514(5) .
C6 H6 0.9500 .
C7 O1 1.433(4) .
C7 H7 0.9900 .
C7 H7A 0.9900 .
C8 O10 1.466(4) .
C8 H8 0.9900 .
C8 H8A 0.9900 .
C9 H9 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C10 O2 1.432(4) .
C10 C11 1.503(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N1 1.499(5) .
C12 C15 1.518(5) .
C12 H12 0.9900 .
C12 H12A 0.9900 .
C13 C16 1.494(5) .
C13 N1 1.516(5) .
C13 H13 0.9900 .
C13 H13A 0.9900 .
C14 C17 1.499(5) .
C14 N1 1.512(4) .
C14 H14 0.9900 .
C14 H14A 0.9900 .
C15 H15 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 H16 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
V2 O5 1.584(3) .
V2 O3 1.964(2) .
V2 O2 1.971(3) .
V2 O1 1.977(2) .
V2 O4 1.987(3) .
V2 V1 3.0745(14) .
V1 O6 1.596(3) .
V1 O1 1.983(2) .
V1 O2 1.995(2) .
V1 O9 2.027(3) 2_667
V1 O10 2.096(3) 2_667
V1 O3 2.206(3) 2_667
S1 O7 1.434(3) .
S1 O8 1.480(2) .
S1 O9 1.482(3) .
S1 O4 1.501(3) .
O3 V1 2.206(3) 2_667
O10 V1 2.096(3) 2_667
O10 H10 0.71(5) .
O9 V1 2.027(3) 2_667
N1 H1 1.0000 .
C17 H17 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 S1 1.00 2.82 3.766(4) 158.6 .
N1 H1 O8 1.00 1.77 2.702(4) 153.5 .
C7 H7 S1 0.99 2.90 3.630(4) 130.9 2_667
C15 H15 O7 0.98 2.49 3.471(5) 174.3 2_656
C17 H17B O8 0.98 2.51 3.254(5) 133.1 .
C7 H7 O9 0.99 2.64 3.128(4) 110.4 2_667
C8 H8A S1 0.99 2.80 3.465(4) 125.0 2_767
C8 H8A O7 0.99 2.44 3.345(5) 151.8 2_767
C10 H10B O4 0.99 2.65 3.223(5) 117.1 .
C13 H13A O7 0.99 2.62 3.345(5) 129.8 2_656
C14 H14 O6 0.99 2.54 3.337(5) 137.9 1_655
O10 H10 S1 0.71(5) 2.99(5) 3.559(3) 140(5) 2_767
O10 H10 O8 0.71(5) 2.08(5) 2.771(4) 166(5) 2_767
C17 H17 O5 0.98 2.49 3.225(5) 131.6 2_666
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_4
C6 C1 C2 O3 -179.3(3) .
C7 C1 C2 O3 1.8(5) .
C6 C1 C2 C3 2.9(5) .
C7 C1 C2 C3 -176.0(3) .
O3 C2 C3 C4 -179.8(3) .
C1 C2 C3 C4 -1.8(5) .
O3 C2 C3 C8 -1.8(5) .
C1 C2 C3 C8 176.2(3) .
C2 C3 C4 C5 -1.0(5) .
C8 C3 C4 C5 -178.9(3) .
C3 C4 C5 C6 2.5(5) .
C3 C4 C5 C9 179.4(3) .
C4 C5 C6 C1 -1.4(5) .
C9 C5 C6 C1 -178.3(3) .
C2 C1 C6 C5 -1.3(5) .
C7 C1 C6 C5 177.6(3) .
C6 C1 C7 O1 -168.9(3) .
C2 C1 C7 O1 10.0(5) .
C4 C3 C8 O10 114.6(4) .
C2 C3 C8 O10 -63.4(4) .
C3 C2 O3 V2 -153.4(2) .
C1 C2 O3 V2 28.7(4) .
C3 C2 O3 V1 64.0(3) 2_667
C1 C2 O3 V1 -113.9(3) 2_667
C11 C10 O2 V2 -85.7(4) .
C11 C10 O2 V1 68.7(4) .
O7 S1 O4 V2 171.09(19) .
O8 S1 O4 V2 -66.4(2) .
O9 S1 O4 V2 50.8(2) .
C1 C7 O1 V2 -51.3(3) .
C1 C7 O1 V1 -175.1(2) .
C3 C8 O10 V1 61.5(4) 2_667
O7 S1 O9 V1 -142.9(2) 2_667
O8 S1 O9 V1 94.4(2) 2_667
O4 S1 O9 V1 -23.6(3) 2_667
C15 C12 N1 C14 -173.4(3) .
C15 C12 N1 C13 58.5(4) .
C17 C14 N1 C12 75.3(4) .
C17 C14 N1 C13 -155.5(3) .
C16 C13 N1 C12 66.3(4) .
C16 C13 N1 C14 -61.8(4) .
