#------------------------------------------------------------------------------
#$Date: 2018-10-18 05:34:30 +0300 (Thu, 18 Oct 2018) $
#$Revision: 211521 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/12/2021260.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021260
loop_
_publ_author_name
'Kuwajima, Sho'
'Arai, Yuta'
'Kitajima, Hiromasa'
'Kikukawa, Yuji'
'Hayashi, Yoshihito'
_publ_section_title
;
 Synthesis and structural characterization of tube-type tetradecavanadates
;
_journal_coeditor_code           JR3005
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618008914
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(N1 H4)7 [V14 O38 (N O3)], 6C2 H6 O S'
_chemical_formula_moiety         '7(N1 H4 +), N1 O41 V14 7-, 6(C2 H6 O S)'
_chemical_formula_sum            'C12 H64 N8 O47 S6 V14'
_chemical_formula_weight         1978.23
_chemical_name_systematic
;
Heptaammonium nitratotetradecavanadate dimethyl sulfoxide hexasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 116.3740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3923(7)
_cell_length_b                   24.9031(9)
_cell_length_c                   14.5785(5)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.8422
_cell_measurement_theta_min      3.5496
_cell_volume                     6307.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
SMART (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24260
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.870
_diffrn_reflns_theta_min         3.101
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    19.381
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3944
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.467
_refine_diff_density_min         -1.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0713P)²+26.5076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                5607
_reflns_number_total             6245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jr3005sup1.cif
_cod_data_source_block           4
_cod_database_code               2021260
_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.
;
_shelxl_version_number           2.014
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C101 0.3159(3) 0.3072(3) 0.0605(5) 0.0561(15) Uani d 1 . .
H H10A 0.3111 0.2707 0.0821 0.084 Uiso calc 1 . .
H H10B 0.2790 0.3308 0.0696 0.084 Uiso calc 1 . .
H H10C 0.3052 0.3069 -0.0118 0.084 Uiso calc 1 . .
C C102 0.4595(3) 0.2899(2) 0.0828(4) 0.0417(11) Uani d 1 . .
H H10D 0.4602 0.2526 0.1049 0.063 Uiso calc 1 . .
H H10E 0.4328 0.2917 0.0079 0.063 Uiso calc 1 . .
H H10F 0.5124 0.3028 0.1067 0.063 Uiso calc 1 . .
C C201 0.2816(3) 0.5353(3) 0.3433(5) 0.0603(17) Uani d 1 . .
H H20A 0.2304 0.5508 0.3038 0.090 Uiso calc 1 . .
H H20B 0.2765 0.4985 0.3632 0.090 Uiso calc 1 . .
H H20C 0.3101 0.5569 0.4049 0.090 Uiso calc 1 . .
C C202 0.2782(4) 0.4849(2) 0.1758(5) 0.0644(19) Uani d 1 . .
H H20D 0.2276 0.4994 0.1295 0.097 Uiso calc 1 . .
H H20E 0.3058 0.4745 0.1363 0.097 Uiso calc 1 . .
H H20F 0.2715 0.4533 0.2113 0.097 Uiso calc 1 . .
C C301 0.5296(4) 1.1335(2) 0.3742(5) 0.0490(13) Uani d 1 . .
H H30A 0.5385 1.1587 0.3290 0.073 Uiso calc 1 . .
H H30B 0.4743 1.1263 0.3469 0.073 Uiso calc 1 . .
H H30C 0.5484 1.1493 0.4427 0.073 Uiso calc 1 . .
C C302 0.6745(4) 1.0962(4) 0.4612(6) 0.086(3) Uani d 1 . .
H H30D 0.6913 1.1199 0.4214 0.129 Uiso calc 1 . .
H H30E 0.6744 1.1161 0.5191 0.129 Uiso calc 1 . .
H H30F 0.7098 1.0656 0.4868 0.129 Uiso calc 1 . .
N N1 0.5548(2) 0.74974(15) 0.4071(3) 0.0274(7) Uani d 1 . .
N N2 0.4757(3) 0.9443(2) 0.3871(3) 0.0419(10) Uani d 1 . .
N N3 0.5046(2) 0.57496(15) 0.5062(3) 0.0283(7) Uani d 1 . .
N N4 0.5000 0.4622(3) 0.2500 0.0467(15) Uani d 1 . .
O O1 0.90631(19) 0.69409(13) 0.9141(2) 0.0367(7) Uani d 1 . .
O O2 0.87044(19) 0.54839(13) 0.6644(2) 0.0352(7) Uani d 1 . .
O O3 0.86960(18) 0.57370(12) 0.3869(2) 0.0333(7) Uani d 1 . .
O O4 0.6582(2) 0.80429(14) 0.8013(3) 0.0380(7) Uani d 1 . .
O O5 0.62811(18) 0.61269(12) 0.6961(2) 0.0310(6) Uani d 1 . .
O O6 0.62730(18) 0.55657(12) 0.4347(3) 0.0344(7) Uani d 1 . .
O O7 0.60536(18) 0.65166(13) 0.1488(2) 0.0340(7) Uani d 1 . .
O O8 0.89874(16) 0.75564(12) 0.7546(2) 0.0287(6) Uani d 1 . .
O O9 0.90382(17) 0.62897(12) 0.5638(2) 0.0298(6) Uani d 1 . .
O O10 0.87858(18) 0.64925(13) 0.7290(2) 0.0332(7) Uani d 1 . .
O O11 0.76996(16) 0.60089(12) 0.4722(2) 0.0265(6) Uani d 1 . .
O O12 0.78633(17) 0.76324(12) 0.7863(2) 0.0278(6) Uani d 1 . .
O O13 0.76742(18) 0.66031(12) 0.7779(2) 0.0306(6) Uani d 1 . .
O O14 0.75892(16) 0.65484(11) 0.3061(2) 0.0262(6) Uani d 1 . .
O O15 0.73774(17) 0.60987(12) 0.6126(2) 0.0284(6) Uani d 1 . .
O O16 0.64799(17) 0.71894(12) 0.6797(3) 0.0324(7) Uani d 1 . .
O O17 0.64201(16) 0.65165(13) 0.3519(2) 0.0317(7) Uani d 1 . .
O O18 0.61448(17) 0.65276(11) 0.5163(2) 0.0275(6) Uani d 1 . .
O O19 0.60790(17) 0.81703(12) 0.5968(2) 0.0305(6) Uani d 1 . .
O O101 0.4124(2) 0.38740(13) 0.0969(3) 0.0368(7) Uani d 1 . .
O O201 0.41004(19) 0.50976(13) 0.3374(3) 0.0394(7) Uani d 1 . .
O O301 0.5621(3) 1.03701(16) 0.4524(3) 0.0544(10) Uani d 1 . .
S S101 0.41029(7) 0.33103(5) 0.13547(8) 0.0332(2) Uani d 1 . .
S S201 0.33194(7) 0.53467(4) 0.26748(9) 0.0383(3) Uani d 1 . .
S S301 0.57964(8) 1.07230(6) 0.38166(11) 0.0477(3) Uani d 1 . .
V V1 0.84840(4) 0.70103(3) 0.79648(5) 0.02557(17) Uani d 1 . .
V V2 0.83987(4) 0.60764(3) 0.62123(5) 0.02597(18) Uani d 1 . .
V V3 0.84201(4) 0.62556(3) 0.42602(5) 0.02467(17) Uani d 1 . .
V V4 0.68084(4) 0.78623(3) 0.71250(5) 0.02388(17) Uani d 1 . .
V V5 0.67594(4) 0.65262(3) 0.66017(5) 0.02548(18) Uani d 1 . .
V V6 0.67051(4) 0.61344(3) 0.46614(5) 0.02427(17) Uani d 1 . .
V V7 0.65552(4) 0.68437(3) 0.25099(5) 0.02345(17) Uani d 1 . .
N N1A 0.7500 0.7500 0.5000 0.0343(12) Uani d 1 . .
O O1A 0.7363(6) 0.7457(6) 0.5748(9) 0.070(3) Uani d 0.5 A 1
O O2A 0.7892(6) 0.7173(6) 0.4880(14) 0.085(4) Uani d 0.5 A 1
O O3A 0.7310(7) 0.7904(4) 0.4461(10) 0.081(3) Uani d 0.5 A 2
H H1 0.572(3) 0.7217(17) 0.447(4) 0.049(17) Uiso d 1 . .
H H2 0.577(4) 0.764(3) 0.373(5) 0.059(19) Uiso d 1 . .
H H3 0.5060(14) 0.743(2) 0.369(3) 0.035(14) Uiso d 1 . .
H H4 0.566(4) 0.772(3) 0.459(4) 0.07(2) Uiso d 1 . .
H H5 0.507(4) 0.916(2) 0.408(6) 0.08(3) Uiso d 1 . .
H H6 0.455(3) 0.944(2) 0.431(3) 0.040(15) Uiso d 1 . .
H H7 0.504(3) 0.9734(16) 0.397(5) 0.053(19) Uiso d 1 . .
H H8 0.444(4) 0.953(3) 0.323(2) 0.08(2) Uiso d 1 . .
H H9 0.535(3) 0.600(2) 0.501(6) 0.07(2) Uiso d 1 . .
H H10 0.536(2) 0.5509(17) 0.548(3) 0.033(13) Uiso d 1 . .
H H11 0.477(3) 0.560(2) 0.447(3) 0.052(17) Uiso d 1 . .
H H12 0.470(3) 0.588(2) 0.523(4) 0.045(16) Uiso d 1 . .
H H13 0.477(4) 0.486(2) 0.273(5) 0.07(2) Uiso d 1 . .
H H14 0.468(3) 0.441(2) 0.203(3) 0.046(16) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S101 C101 H10A . . 109.5
S101 C101 H10B . . 109.5
H10A C101 H10B . . 109.5
S101 C101 H10C . . 109.5
H10A C101 H10C . . 109.5
H10B C101 H10C . . 109.5
S101 C102 H10D . . 109.5
S101 C102 H10E . . 109.5
H10D C102 H10E . . 109.5
S101 C102 H10F . . 109.5
H10D C102 H10F . . 109.5
H10E C102 H10F . . 109.5
S201 C201 H20A . . 109.5
S201 C201 H20B . . 109.5
H20A C201 H20B . . 109.5
S201 C201 H20C . . 109.5
H20A C201 H20C . . 109.5
H20B C201 H20C . . 109.5
S201 C202 H20D . . 109.5
S201 C202 H20E . . 109.5
H20D C202 H20E . . 109.5
S201 C202 H20F . . 109.5
H20D C202 H20F . . 109.5
H20E C202 H20F . . 109.5
S301 C301 H30A . . 109.5
S301 C301 H30B . . 109.5
H30A C301 H30B . . 109.5
S301 C301 H30C . . 109.5
H30A C301 H30C . . 109.5
H30B C301 H30C . . 109.5
S301 C302 H30D . . 109.5
S301 C302 H30E . . 109.5
H30D C302 H30E . . 109.5
S301 C302 H30F . . 109.5
H30D C302 H30F . . 109.5
H30E C302 H30F . . 109.5
H1 N1 H2 . . 125(6)
H1 N1 H3 . . 105(5)
H2 N1 H3 . . 112(6)
H1 N1 H4 . . 93(6)
H2 N1 H4 . . 104(7)
H3 N1 H4 . . 117(6)
H5 N2 H6 . . 102(6)
H5 N2 H7 . . 109(7)
H6 N2 H7 . . 109(6)
H5 N2 H8 . . 126(7)
H6 N2 H8 . . 116(6)
H7 N2 H8 . . 95(6)
H9 N3 H10 . . 105(6)
H9 N3 H11 . . 112(6)
H10 N3 H11 . . 109(5)
H9 N3 H12 . . 112(6)
H10 N3 H12 . . 116(5)
H11 N3 H12 . . 102(5)
H13 N4 H14 . . 114(6)
V7 O8 V1 7_666 . 103.35(13)
V3 O9 V2 . . 103.83(15)
V2 O10 V1 . . 140.61(19)
V3 O11 V6 . . 144.42(17)
V3 O11 V2 . . 96.18(13)
V6 O11 V2 . . 102.69(13)
V1 O12 V4 . . 138.92(17)
V1 O12 V7 . 7_666 98.07(13)
V4 O12 V7 . 7_666 104.31(14)
V1 O13 V5 . . 127.96(17)
V3 O14 V7 . . 144.63(16)
V3 O14 V4 . 7_666 95.70(13)
V7 O14 V4 . 7_666 103.15(13)
V2 O15 V5 . . 140.29(17)
V2 O15 V6 . . 103.94(13)
V5 O15 V6 . . 98.48(13)
V4 O16 V5 . . 143.98(18)
V6 O17 V7 . . 155.45(18)
V6 O18 V5 . . 104.28(14)
V4 O19 V3 . 7_666 103.86(15)
O101 S101 C101 . . 105.8(3)
O101 S101 C102 . . 105.3(2)
C101 S101 C102 . . 98.4(3)
O201 S201 C201 . . 104.2(3)
O201 S201 C202 . . 107.1(2)
C201 S201 C202 . . 100.0(4)
O301 S301 C301 . . 105.0(2)
O301 S301 C302 . . 103.4(3)
C301 S301 C302 . . 97.5(4)
O1 V1 O13 . . 104.71(16)
O1 V1 O10 . . 104.90(16)
O13 V1 O10 . . 89.34(14)
O1 V1 O8 . . 101.82(16)
O13 V1 O8 . . 152.72(14)
O10 V1 O8 . . 89.93(14)
O1 V1 O12 . . 106.78(16)
O13 V1 O12 . . 88.15(13)
O10 V1 O12 . . 147.80(14)
O8 V1 O12 . . 78.17(12)
O1 V1 V7 . 7_666 107.03(13)
O13 V1 V7 . 7_666 126.05(10)
O10 V1 V7 . 7_666 121.99(11)
O8 V1 V7 . 7_666 36.91(9)
O12 V1 V7 . 7_666 41.30(9)
O2 V2 O10 . . 104.81(16)
O2 V2 O9 . . 103.57(15)
O10 V2 O9 . . 97.43(14)
O2 V2 O15 . . 103.96(15)
O10 V2 O15 . . 93.46(14)
O9 V2 O15 . . 146.61(13)
O2 V2 O11 . . 107.62(15)
O10 V2 O11 . . 147.38(14)
O9 V2 O11 . . 78.44(12)
O15 V2 O11 . . 75.50(12)
O2 V2 V3 . . 111.17(12)
O10 V2 V3 . . 127.08(11)
O9 V2 V3 . . 37.74(9)
O15 V2 V3 . . 113.17(9)
O11 V2 V3 . . 40.72(8)
O2 V2 V6 . . 114.89(13)
O10 V2 V6 . . 121.91(11)
O9 V2 V6 . . 111.53(10)
O15 V2 V6 . . 38.25(9)
O11 V2 V6 . . 37.77(8)
V3 V2 V6 . . 75.26(2)
O3 V3 O9 . . 105.65(15)
O3 V3 O19 . 7_666 106.05(15)
O9 V3 O19 . 7_666 91.24(14)
O3 V3 O11 . . 106.27(15)
O9 V3 O11 . . 81.50(13)
O19 V3 O11 7_666 . 147.65(13)
O3 V3 O14 . . 105.14(15)
O9 V3 O14 . . 149.21(13)
O19 V3 O14 7_666 . 80.63(13)
O11 V3 O14 . . 89.62(12)
O3 V3 V4 . 7_666 109.76(12)
O9 V3 V4 . 7_666 123.81(10)
O19 V3 V4 7_666 7_666 37.83(10)
O11 V3 V4 . 7_666 125.85(9)
O14 V3 V4 . 7_666 42.81(8)
O3 V3 V2 . . 112.27(12)
O9 V3 V2 . . 38.42(9)
O19 V3 V2 7_666 . 122.42(10)
O11 V3 V2 . . 43.10(9)
O14 V3 V2 . . 125.47(9)
V4 V3 V2 7_666 . 137.77(3)
O4 V4 O16 . . 106.67(17)
O4 V4 O19 . . 104.53(16)
O16 V4 O19 . . 96.30(15)
O4 V4 O12 . . 103.64(15)
O16 V4 O12 . . 91.99(14)
O19 V4 O12 . . 146.87(13)
O4 V4 O14 . 7_666 107.09(16)
O16 V4 O14 . 7_666 145.90(13)
O19 V4 O14 . 7_666 79.78(13)
O12 V4 O14 . 7_666 75.56(12)
O4 V4 V3 . 7_666 109.85(13)
O16 V4 V3 . 7_666 127.15(12)
O19 V4 V3 . 7_666 38.31(9)
O12 V4 V3 . 7_666 114.34(9)
O14 V4 V3 7_666 7_666 41.49(9)
O4 V4 V7 . 7_666 115.22(13)
O16 V4 V7 . 7_666 119.40(10)
O19 V4 V7 . 7_666 112.26(10)
O12 V4 V7 . 7_666 38.14(9)
O14 V4 V7 7_666 7_666 38.14(8)
V3 V4 V7 7_666 7_666 76.38(2)
O5 V5 O16 . . 105.04(15)
O5 V5 O13 . . 102.54(15)
O16 V5 O13 . . 89.44(14)
O5 V5 O18 . . 101.08(15)
O16 V5 O18 . . 95.03(14)
O13 V5 O18 . . 153.90(13)
O5 V5 O15 . . 108.38(14)
O16 V5 O15 . . 146.57(14)
O13 V5 O15 . . 84.21(13)
O18 V5 O15 . . 77.93(12)
O5 V5 V6 . . 109.25(11)
O16 V5 V6 . . 124.77(11)
O13 V5 V6 . . 122.34(10)
O18 V5 V6 . . 37.17(9)
O15 V5 V6 . . 40.77(9)
O6 V6 O17 . . 107.40(16)
O6 V6 O18 . . 104.91(14)
O17 V6 O18 . . 95.45(13)
O6 V6 O11 . . 104.86(14)
O17 V6 O11 . . 91.03(13)
O18 V6 O11 . . 145.99(13)
O6 V6 O15 . . 106.43(15)
O17 V6 O15 . . 145.96(14)
O18 V6 O15 . . 79.29(13)
O11 V6 O15 . . 76.84(12)
O6 V6 V5 . . 110.92(12)
O17 V6 V5 . . 125.78(11)
O18 V6 V5 . . 38.55(9)
O11 V6 V5 . . 113.78(9)
O15 V6 V5 . . 40.75(8)
O6 V6 V2 . . 115.03(13)
O17 V6 V2 . . 120.20(10)
O18 V6 V2 . . 111.22(10)
O11 V6 V2 . . 39.55(9)
O15 V6 V2 . . 37.81(8)
V5 V6 V2 . . 74.75(2)
O7 V7 O17 . . 106.40(16)
O7 V7 O8 . 7_666 106.19(15)
O17 V7 O8 . 7_666 96.75(14)
O7 V7 O14 . . 106.41(15)
O17 V7 O14 . . 89.35(12)
O8 V7 O14 7_666 . 143.54(13)
O7 V7 O12 . 7_666 105.64(15)
O17 V7 O12 . 7_666 147.31(14)
O8 V7 O12 7_666 7_666 80.33(12)
O14 V7 O12 . 7_666 75.55(12)
O7 V7 V1 . 7_666 109.63(12)
O17 V7 V1 . 7_666 129.51(11)
O8 V7 V1 7_666 7_666 39.74(9)
O14 V7 V1 . 7_666 112.34(9)
O12 V7 V1 7_666 7_666 40.63(8)
O7 V7 V4 . 7_666 116.07(12)
O17 V7 V4 . 7_666 118.80(10)
O8 V7 V4 7_666 7_666 110.34(10)
O14 V7 V4 . 7_666 38.72(8)
O12 V7 V4 7_666 7_666 37.55(9)
V1 V7 V4 7_666 7_666 74.01(2)
O2A N1A O2A 7_666 . 180.0
O3A N1A O3A . 7_666 180.0
O2A N1A O1A 7_666 7_666 118.5(9)
O2A N1A O1A . 7_666 61.5(9)
O2A N1A O1A 7_666 . 61.5(9)
O2A N1A O1A . . 118.5(9)
O1A N1A O1A 7_666 . 180.0
N1A O1A O2A . 7_666 57.0(7)
N1A O2A O1A . 7_666 61.5(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C101 S101 . 1.767(6)
C101 H10A . 0.9800
C101 H10B . 0.9800
C101 H10C . 0.9800
C102 S101 . 1.789(5)
C102 H10D . 0.9800
C102 H10E . 0.9800
C102 H10F . 0.9800
C201 S201 . 1.770(6)
C201 H20A . 0.9800
C201 H20B . 0.9800
C201 H20C . 0.9800
C202 S201 . 1.781(6)
C202 H20D . 0.9800
C202 H20E . 0.9800
C202 H20F . 0.9800
C301 S301 . 1.785(6)
C301 H30A . 0.9800
C301 H30B . 0.9800
C301 H30C . 0.9800
C302 S301 . 1.785(8)
C302 H30D . 0.9800
C302 H30E . 0.9800
C302 H30F . 0.9800
N1 H1 . 0.88(2)
N1 H2 . 0.86(2)
N1 H3 . 0.87(2)
N1 H4 . 0.88(2)
N2 H5 . 0.88(2)
N2 H6 . 0.89(2)
N2 H7 . 0.88(2)
N2 H8 . 0.88(2)
N3 H9 . 0.88(2)
N3 H10 . 0.88(2)
N3 H11 . 0.88(2)
N3 H12 . 0.87(2)
N4 H13 . 0.89(2)
N4 H14 . 0.88(2)
O1 V1 . 1.588(3)
O2 V2 . 1.610(3)
O3 V3 . 1.597(3)
O4 V4 . 1.604(3)
O5 V5 . 1.598(3)
O6 V6 . 1.605(3)
O7 V7 . 1.594(3)
O8 V7 7_666 1.808(3)
O8 V1 . 1.925(3)
O9 V3 . 1.828(3)
O9 V2 . 1.856(3)
O10 V2 . 1.749(3)
O10 V1 . 1.867(3)
O11 V3 . 1.902(3)
O11 V6 . 1.917(3)
O11 V2 . 1.993(3)
O12 V1 . 1.927(3)
O12 V4 . 1.927(3)
O12 V7 7_666 1.953(3)
O13 V1 . 1.786(3)
O13 V5 . 1.851(3)
O14 V3 . 1.919(3)
O14 V7 . 1.943(3)
O14 V4 7_666 1.968(3)
O15 V2 . 1.929(3)
O15 V5 . 1.947(3)
O15 V6 . 1.947(3)
O16 V4 . 1.781(3)
O16 V5 . 1.800(3)
O17 V6 . 1.780(3)
O17 V7 . 1.799(3)
O18 V6 . 1.839(3)
O18 V5 . 1.897(3)
O19 V4 . 1.820(3)
O19 V3 7_666 1.840(3)
O101 S101 . 1.519(3)
O201 S201 . 1.532(4)
O301 S301 . 1.504(4)
V1 V7 7_666 2.9297(10)
V2 V3 . 2.8992(10)
V2 V6 . 3.0531(10)
V3 O19 7_666 1.840(3)
V3 V4 7_666 2.8816(10)
V4 O14 7_666 1.968(3)
V4 V3 7_666 2.8817(10)
V4 V7 7_666 3.0642(9)
V5 V6 . 2.9497(10)
V7 O8 7_666 1.808(3)
V7 O12 7_666 1.953(3)
V7 V1 7_666 2.9296(10)
V7 V4 7_666 3.0642(9)
N1A O2A 7_666 1.180(9)
N1A O2A . 1.180(9)
N1A O3A . 1.228(12)
N1A O3A 7_666 1.228(12)
N1A O1A 7_666 1.236(10)
N1A O1A . 1.236(10)
O1A O2A 7_666 1.236(19)
O2A O1A 7_666 1.236(19)

_cod_database_fobs_code 2021260
