#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010329.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_7010329
loop_
_publ_author_name
'Nakamura, Setsuko'
'Ozeki, Tomoji'
_publ_section_title
;
 Hydrogen-bonded aggregates of protonated decavanadate anions in their
 tetraalkylammonium salts † ‡
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              472
_journal_paper_doi               10.1039/b008128k
_journal_year                    2001
_chemical_formula_moiety         '(C8 H20 N +)3, (H3 V10 O28 3-), 2(H2 O)'
_chemical_formula_sum            'C24 H67 N3 O30 V10'
_chemical_formula_weight         1387.21
_chemical_name_common
;
Tris(tetraethylammonium) trihydrogendecavanadate dihydrate
;
_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                 98.5520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.4919(9)
_cell_length_b                   21.5128(5)
_cell_length_c                   13.9059(4)
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      1.13
_cell_volume                     9907.9(5)
_computing_cell_refinement       'Siemens SAINT program'
_computing_data_collection       'Siemens SMART program'
_computing_data_reduction        'Siemens SAINT program'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens CCD SMART Area Detector System'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'UltraX18 Rigaku Denki rotating Mo anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39819
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0.005
_exptl_absorpt_coefficient_mu    1.886
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12329
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0587
_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)+(0.1037P)²+1.1961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                6615
_reflns_number_total             12329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008128k.txt
_cod_data_source_block           TEAh
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7010329
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
_atom_site_disorder_assembly
_atom_site_disorder_group
V2B' V 0.13240(3) 0.15835(4) 0.39433(7) 0.0443(2) Uani 1 1 d . . .
V1A V 0.17708(2) 0.26518(3) 0.50955(6) 0.02996(19) Uani 1 1 d . . .
V2A V 0.21853(3) 0.36990(4) 0.63500(7) 0.0375(2) Uani 1 1 d . . .
V2B V 0.17870(3) 0.33275(4) 0.81252(7) 0.0438(2) Uani 1 1 d . . .
V1A' V 0.13464(2) 0.22353(4) 0.69520(6) 0.0331(2) Uani 1 1 d . . .
V2A' V 0.09087(3) 0.11834(4) 0.56841(7) 0.0470(3) Uani 1 1 d . . .
V3A' V 0.08274(3) 0.25439(4) 0.49137(7) 0.0412(2) Uani 1 1 d . . .
V3B' V 0.12606(3) 0.36045(4) 0.61328(7) 0.0394(2) Uani 1 1 d . . .
V3B V 0.18452(3) 0.12185(4) 0.60637(6) 0.0368(2) Uani 1 1 d . . .
V3A V 0.22911(2) 0.23027(4) 0.72966(6) 0.0338(2) Uani 1 1 d . . .
OG2' O 0.13252(12) 0.1345(2) 0.2863(3) 0.0649(12) Uani 1 1 d . . .
OG1 O 0.25198(11) 0.41839(15) 0.6111(3) 0.0489(10) Uani 1 1 d . . .
OG2 O 0.17845(13) 0.3570(2) 0.9201(3) 0.0640(12) Uani 1 1 d . . .
OG1' O 0.05944(13) 0.06663(19) 0.5898(3) 0.0673(12) Uani 1 1 d . . .
OF1' O 0.04664(11) 0.30077(19) 0.4529(3) 0.0580(11) Uani 1 1 d . . .
OF2' O 0.08961(12) 0.40597(17) 0.5744(3) 0.0557(11) Uani 1 1 d . . .
OF2 O 0.22206(11) 0.07743(16) 0.6402(3) 0.0520(10) Uani 1 1 d . . .
OF1 O 0.26640(11) 0.18589(17) 0.7635(3) 0.0483(9) Uani 1 1 d . . .
OE2' O 0.17530(10) 0.22597(15) 0.4023(2) 0.0376(8) Uani 1 1 d . . .
OE1 O 0.21359(9) 0.31955(14) 0.5081(2) 0.0338(7) Uani 1 1 d . . .
OD1 O 0.21389(11) 0.38329(16) 0.7645(3) 0.0435(9) Uani 1 1 d . . .
OE2 O 0.14037(10) 0.25870(15) 0.8045(2) 0.0403(8) Uani 1 1 d . . .
OE1' O 0.10173(10) 0.16477(15) 0.6980(3) 0.0429(9) Uani 1 1 d . . .
OD1' O 0.09937(11) 0.10313(16) 0.4454(3) 0.0501(10) Uani 1 1 d . . .
OC2' O 0.09485(11) 0.21846(18) 0.3786(3) 0.0489(9) Uani 1 1 d . . .
OB2' O 0.13157(10) 0.31199(14) 0.4879(2) 0.0357(8) Uani 1 1 d . . .
OC3' O 0.17123(10) 0.40536(14) 0.5903(3) 0.0436(9) Uani 1 1 d . . .
OC4' O 0.13428(11) 0.37361(15) 0.7414(3) 0.0463(9) Uani 1 1 d . . .
OB1' O 0.09788(9) 0.28239(15) 0.6267(2) 0.0352(8) Uani 1 1 d . . .
OC1' O 0.05819(10) 0.18673(16) 0.5283(3) 0.0458(9) Uani 1 1 d . . .
OC4 O 0.17886(10) 0.10992(15) 0.4655(2) 0.0421(8) Uani 1 1 d . . .
OB1 O 0.21913(9) 0.20144(13) 0.5808(2) 0.0296(7) Uani 1 1 d . . .
OC1 O 0.25712(10) 0.30046(14) 0.6827(2) 0.0362(8) Uani 1 1 d . . .
OC2 O 0.21842(10) 0.26716(16) 0.8329(2) 0.0426(8) Uani 1 1 d . . .
OB2 O 0.18365(9) 0.17374(14) 0.7198(2) 0.0338(7) Uani 1 1 d . . .
OC3 O 0.14182(11) 0.07970(15) 0.6196(3) 0.0469(9) Uani 1 1 d . . .
OA1' O 0.14016(9) 0.19686(14) 0.5522(2) 0.0329(7) Uani 1 1 d . . .
OA1 O 0.17772(9) 0.28813(13) 0.6544(2) 0.0308(7) Uani 1 1 d . . .
N1 N 0.18543(16) 0.0978(2) 1.0004(4) 0.0608(13) Uiso 1 1 d . . .
C1 C 0.1655(2) 0.0694(3) 1.0812(5) 0.0643(17) Uiso 1 1 d . . .
H1A H 0.1420 0.0941 1.0891 0.077 Uiso 1 1 calc R . .
H1B H 0.1562 0.0281 1.0613 0.077 Uiso 1 1 calc R . .
C2 C 0.1916(2) 0.0649(3) 1.1764(5) 0.0700(19) Uiso 1 1 d . . .
H2A H 0.1766 0.0465 1.2229 0.105 Uiso 1 1 calc R . .
H2B H 0.2005 0.1056 1.1979 0.105 Uiso 1 1 calc R . .
H2C H 0.2146 0.0394 1.1701 0.105 Uiso 1 1 calc R . .
C3 C 0.2020(2) 0.1619(3) 1.0249(6) 0.079(2) Uiso 1 1 d . . .
H3A H 0.2247 0.1579 1.0769 0.095 Uiso 1 1 calc R . .
H3B H 0.2126 0.1779 0.9685 0.095 Uiso 1 1 calc R . .
C4 C 0.1746(3) 0.2077(4) 1.0542(6) 0.100(3) Uiso 1 1 d . . .
H4A H 0.1886 0.2464 1.0681 0.150 Uiso 1 1 calc R . .
H4B H 0.1644 0.1935 1.1114 0.150 Uiso 1 1 calc R . .
H4C H 0.1525 0.2138 1.0027 0.150 Uiso 1 1 calc R . .
C5 C 0.2219(2) 0.0566(4) 0.9890(6) 0.090(2) Uiso 1 1 d . . .
H5A H 0.2404 0.0576 1.0497 0.109 Uiso 1 1 calc R . .
H5B H 0.2124 0.0141 0.9791 0.109 Uiso 1 1 calc R . .
C6 C 0.2456(3) 0.0732(4) 0.9069(7) 0.111(3) Uiso 1 1 d . . .
H6A H 0.2676 0.0447 0.9071 0.166 Uiso 1 1 calc R . .
H6B H 0.2559 0.1148 0.9164 0.166 Uiso 1 1 calc R . .
H6C H 0.2281 0.0708 0.8457 0.166 Uiso 1 1 calc R . .
C7 C 0.1571(3) 0.1016(4) 0.9084(6) 0.089(2) Uiso 1 1 d . . .
H7A H 0.1706 0.1225 0.8606 0.106 Uiso 1 1 calc R . .
H7B H 0.1344 0.1275 0.9194 0.106 Uiso 1 1 calc R . .
C8 C 0.1404(3) 0.0397(5) 0.8650(8) 0.143(4) Uiso 1 1 d . . .
H8A H 0.1222 0.0475 0.8061 0.214 Uiso 1 1 calc R . .
H8B H 0.1262 0.0188 0.9107 0.214 Uiso 1 1 calc R . .
H8C H 0.1623 0.0142 0.8509 0.214 Uiso 1 1 calc R . .
N2 N 0.0000 0.2965(4) 0.7500 0.073(2) Uiso 1 2 d SD . .
C9 C 0.0234(6) 0.3467(8) 0.7028(14) 0.096(5) Uiso 0.50 1 d P A .
H9A H 0.0265 0.3352 0.6369 0.116 Uiso 0.50 1 calc PR . .
H9B H 0.0500 0.3531 0.7401 0.116 Uiso 0.50 1 calc PR . .
C10 C -0.0044(11) 0.4095(12) 0.704(2) 0.209(14) Uiso 0.50 1 d P . .
H10A H 0.0091 0.4439 0.6785 0.314 Uiso 0.50 1 calc PR A .
H10B H -0.0086 0.4184 0.7689 0.314 Uiso 0.50 1 calc PR . .
H10C H -0.0300 0.4029 0.6636 0.314 Uiso 0.50 1 calc PR . .
C11A C 0.0113(8) 0.2390(9) 0.6956(18) 0.040(7) Uiso 0.220(15) 1 d PD A 1
H11A H 0.0400 0.2391 0.6924 0.048 Uiso 0.220(15) 1 calc PR A 1
H11B H -0.0031 0.2391 0.6297 0.048 Uiso 0.220(15) 1 calc PR A 1
C12A C 0.0000 0.1804(11) 0.7500 0.112(13) Uiso 0.44(3) 2 d SPD A 1
H12A H 0.0062 0.1440 0.7153 0.167 Uiso 0.220(15) 1 calc PR A 1
H12B H -0.0284 0.1811 0.7542 0.167 Uiso 0.220(15) 1 calc PR A 1
H12C H 0.0151 0.1799 0.8143 0.167 Uiso 0.220(15) 1 calc PR A 1
C11B C 0.0302(11) 0.2446(13) 0.758(3) 0.098(11) Uiso 0.280(15) 1 d PD A 2
H11C H 0.0567 0.2631 0.7758 0.117 Uiso 0.280(15) 1 calc PR A 2
H11D H 0.0295 0.2273 0.6933 0.117 Uiso 0.280(15) 1 calc PR A 2
C12B C 0.0274(12) 0.1900(14) 0.827(3) 0.127(15) Uiso 0.280(15) 1 d PD A 2
H12D H 0.0479 0.1599 0.8192 0.191 Uiso 0.280(15) 1 calc PR A 2
H12E H 0.0013 0.1710 0.8127 0.191 Uiso 0.280(15) 1 calc PR A 2
H12F H 0.0314 0.2048 0.8931 0.191 Uiso 0.280(15) 1 calc PR A 2
C13A C 0.0012(9) 0.273(3) 0.8547(16) 0.088(13) Uiso 0.23(2) 1 d PD A 1
H13A H -0.0167 0.2373 0.8543 0.105 Uiso 0.23(2) 1 calc PR A 1
H13B H -0.0087 0.3052 0.8936 0.105 Uiso 0.23(2) 1 calc PR A 1
C14A C 0.0440(9) 0.254(2) 0.902(3) 0.082(13) Uiso 0.23(2) 1 d PD A 1
H14A H 0.0427 0.2350 0.9645 0.124 Uiso 0.23(2) 1 calc PR A 1
H14B H 0.0611 0.2897 0.9108 0.124 Uiso 0.23(2) 1 calc PR A 1
H14C H 0.0550 0.2242 0.8613 0.124 Uiso 0.23(2) 1 calc PR A 1
C13B C 0.0012(7) 0.3118(16) 0.8593(17) 0.063(9) Uiso 0.27(2) 1 d PD A 2
H13C H -0.0202 0.2894 0.8842 0.076 Uiso 0.27(2) 1 calc PR A 2
H13D H -0.0034 0.3560 0.8667 0.076 Uiso 0.27(2) 1 calc PR A 2
C14B C 0.0426(9) 0.294(3) 0.919(3) 0.121(15) Uiso 0.27(2) 1 d PD A 2
H14D H 0.0409 0.2968 0.9875 0.181 Uiso 0.27(2) 1 calc PR A 2
H14E H 0.0631 0.3216 0.9037 0.181 Uiso 0.27(2) 1 calc PR A 2
H14F H 0.0493 0.2520 0.9039 0.181 Uiso 0.27(2) 1 calc PR A 2
C15A C -0.0410(7) 0.329(2) 0.7169(16) 0.074(12) Uiso 0.27(3) 1 d PD A 1
H15A H -0.0628 0.3046 0.7360 0.089 Uiso 0.27(3) 1 calc PR A 1
H15B H -0.0412 0.3696 0.7484 0.089 Uiso 0.27(3) 1 calc PR A 1
C15B C -0.0463(9) 0.296(2) 0.694(3) 0.067(13) Uiso 0.23(3) 1 d PD A 2
H15C H -0.0544 0.2542 0.6748 0.081 Uiso 0.23(3) 1 calc PR A 2
H15D H -0.0644 0.3117 0.7372 0.081 Uiso 0.23(3) 1 calc PR A 2
C16 C -0.0479(9) 0.3380(13) 0.6052(15) 0.193(13) Uiso 0.50 1 d PD . .
H16A H -0.0732 0.3586 0.5856 0.290 Uiso 0.27(3) 1 calc PR A 1
H16B H -0.0483 0.2981 0.5742 0.290 Uiso 0.27(3) 1 calc PR A 1
H16C H -0.0264 0.3627 0.5865 0.290 Uiso 0.27(3) 1 calc PR A 1
H16D H -0.0741 0.3570 0.5914 0.290 Uiso 0.23(3) 1 calc PR A 2
H16E H -0.0430 0.3136 0.5503 0.290 Uiso 0.23(3) 1 calc PR A 2
H16F H -0.0276 0.3697 0.6177 0.290 Uiso 0.23(3) 1 calc PR A 2
N3 N 0.0000 0.0857(5) 0.2500 0.093(3) Uiso 1 2 d S . .
C17 C -0.0040(7) 0.0916(10) 0.1459(15) 0.121(7) Uiso 0.50 1 d P . .
H17A H -0.0183 0.1301 0.1285 0.145 Uiso 0.50 1 calc PR . .
H17B H -0.0214 0.0581 0.1181 0.145 Uiso 0.50 1 calc PR . .
C18 C 0.0339(6) 0.0913(9) 0.0932(14) 0.103(5) Uiso 0.50 1 d P . .
H18A H 0.0256 0.0945 0.0243 0.155 Uiso 0.50 1 calc PR . .
H18B H 0.0486 0.0532 0.1076 0.155 Uiso 0.50 1 calc PR . .
H18C H 0.0510 0.1259 0.1153 0.155 Uiso 0.50 1 calc PR . .
C19 C 0.0185(8) 0.1463(12) 0.2980(19) 0.170(10) Uiso 0.50 1 d P . .
H19A H 0.0473 0.1459 0.2957 0.205 Uiso 0.50 1 calc PR . .
H19B H 0.0149 0.1459 0.3660 0.205 Uiso 0.50 1 calc PR . .
C20 C 0.0000 0.2116(11) 0.2500 0.229(11) Uiso 1 2 d S . .
H20A H 0.0116 0.2458 0.2887 0.344 Uiso 0.50 1 calc PR . .
H20B H -0.0288 0.2118 0.2480 0.344 Uiso 0.50 1 calc PR . .
H20C H 0.0063 0.2154 0.1852 0.344 Uiso 0.50 1 calc PR . .
C21 C -0.0379(9) 0.0845(14) 0.294(2) 0.182(11) Uiso 0.50 1 d PD . .
H21A H -0.0384 0.0494 0.3376 0.219 Uiso 0.50 1 calc PR . .
H21B H -0.0615 0.0832 0.2445 0.219 Uiso 0.50 1 calc PR . .
C22 C -0.0349(18) 0.1462(18) 0.349(4) 0.40(3) Uiso 0.50 1 d PD . .
H22A H -0.0580 0.1507 0.3824 0.598 Uiso 0.50 1 calc PR . .
H22B H -0.0343 0.1799 0.3044 0.598 Uiso 0.50 1 calc PR . .
H22C H -0.0107 0.1467 0.3960 0.598 Uiso 0.50 1 calc PR . .
C23 C 0.0331(5) 0.0382(8) 0.2839(13) 0.096(5) Uiso 0.50 1 d P . .
H23A H 0.0513 0.0371 0.2358 0.115 Uiso 0.50 1 calc PR . .
H23B H 0.0485 0.0535 0.3439 0.115 Uiso 0.50 1 calc PR . .
C24 C 0.0219(7) -0.0206(11) 0.2993(18) 0.164(10) Uiso 0.50 1 d P . .
H24A H 0.0455 -0.0459 0.3165 0.246 Uiso 0.50 1 calc PR . .
H24B H 0.0062 -0.0366 0.2412 0.246 Uiso 0.50 1 calc PR . .
H24C H 0.0059 -0.0213 0.3513 0.246 Uiso 0.50 1 calc PR . .
N4 N 0.13253(17) 0.4214(3) 0.2475(4) 0.0658(14) Uiso 1 1 d D . .
C25A C 0.1688(3) 0.4173(4) 0.3315(7) 0.057(3) Uiso 0.683(9) 1 d P B 1
H25A H 0.1596 0.3967 0.3863 0.069 Uiso 0.683(9) 1 calc PR B 1
H25B H 0.1894 0.3910 0.3101 0.069 Uiso 0.683(9) 1 calc PR B 1
C27A C 0.1042(4) 0.4666(6) 0.2603(9) 0.091(4) Uiso 0.683(9) 1 d P B 1
H27A H 0.0823 0.4645 0.2062 0.109 Uiso 0.683(9) 1 calc PR B 1
H27B H 0.1168 0.5071 0.2585 0.109 Uiso 0.683(9) 1 calc PR B 1
C28A C 0.0869(5) 0.4609(9) 0.3536(13) 0.129(6) Uiso 0.683(9) 1 d P B 1
H28A H 0.0677 0.4936 0.3572 0.194 Uiso 0.683(9) 1 calc PR B 1
H28B H 0.1082 0.4641 0.4078 0.194 Uiso 0.683(9) 1 calc PR B 1
H28C H 0.0737 0.4213 0.3555 0.194 Uiso 0.683(9) 1 calc PR B 1
C29A C 0.1516(4) 0.4380(6) 0.1576(9) 0.099(4) Uiso 0.683(9) 1 d P B 1
H29A H 0.1633 0.4792 0.1671 0.118 Uiso 0.683(9) 1 calc PR B 1
H29B H 0.1736 0.4092 0.1536 0.118 Uiso 0.683(9) 1 calc PR B 1
C31A C 0.1100(6) 0.3617(7) 0.2403(13) 0.132(6) Uiso 0.683(9) 1 d P B 1
H31A H 0.1042 0.3521 0.3050 0.158 Uiso 0.683(9) 1 calc PR B 1
H31B H 0.0842 0.3694 0.2002 0.158 Uiso 0.683(9) 1 calc PR B 1
C32A C 0.1255(5) 0.3086(6) 0.2055(12) 0.104(4) Uiso 0.683(9) 1 d P B 1
H32A H 0.1064 0.2753 0.2057 0.156 Uiso 0.683(9) 1 calc PR B 1
H32B H 0.1502 0.2978 0.2462 0.156 Uiso 0.683(9) 1 calc PR B 1
H32C H 0.1306 0.3156 0.1403 0.156 Uiso 0.683(9) 1 calc PR B 1
C25B C 0.1660(6) 0.4709(10) 0.270(2) 0.094(9) Uiso 0.317(9) 1 d PD B 2
H25C H 0.1857 0.4637 0.2266 0.112 Uiso 0.317(9) 1 calc PR B 2
H25D H 0.1539 0.5112 0.2534 0.112 Uiso 0.317(9) 1 calc PR B 2
C27B C 0.0948(7) 0.4264(12) 0.3201(19) 0.077(7) Uiso 0.317(9) 1 d P B 2
H27C H 0.0705 0.4060 0.2884 0.092 Uiso 0.317(9) 1 calc PR B 2
H27D H 0.1034 0.4059 0.3819 0.092 Uiso 0.317(9) 1 calc PR B 2
C28B C 0.0860(8) 0.4962(12) 0.337(2) 0.082(8) Uiso 0.317(9) 1 d P B 2
H28D H 0.0651 0.4996 0.3773 0.122 Uiso 0.317(9) 1 calc PR B 2
H28E H 0.0774 0.5161 0.2758 0.122 Uiso 0.317(9) 1 calc PR B 2
H28F H 0.1101 0.5160 0.3691 0.122 Uiso 0.317(9) 1 calc PR B 2
C29B C 0.1059(9) 0.4412(14) 0.149(2) 0.103(10) Uiso 0.317(9) 1 d P B 2
H29C H 0.0820 0.4151 0.1391 0.124 Uiso 0.317(9) 1 calc PR B 2
H29D H 0.0970 0.4837 0.1558 0.124 Uiso 0.317(9) 1 calc PR B 2
C31B C 0.1374(8) 0.3512(12) 0.2396(18) 0.079(7) Uiso 0.317(9) 1 d PD B 2
H31C H 0.1411 0.3333 0.3043 0.095 Uiso 0.317(9) 1 calc PR B 2
H31D H 0.1615 0.3424 0.2109 0.095 Uiso 0.317(9) 1 calc PR B 2
C32B C 0.1008(11) 0.320(2) 0.178(3) 0.173(19) Uiso 0.317(9) 1 d PD B 2
H32D H 0.1054 0.2759 0.1752 0.260 Uiso 0.317(9) 1 calc PR B 2
H32E H 0.0974 0.3366 0.1130 0.260 Uiso 0.317(9) 1 calc PR B 2
H32F H 0.0770 0.3276 0.2065 0.260 Uiso 0.317(9) 1 calc PR B 2
C26 C 0.1874(3) 0.4755(4) 0.3653(6) 0.104(3) Uiso 1 1 d . . .
H26A H 0.2094 0.4676 0.4166 0.156 Uiso 0.683(9) 1 calc PR B 1
H26B H 0.1678 0.5015 0.3893 0.156 Uiso 0.683(9) 1 calc PR B 1
H26C H 0.1975 0.4960 0.3124 0.156 Uiso 0.683(9) 1 calc PR B 1
H26D H 0.2121 0.4523 0.3695 0.156 Uiso 0.317(9) 1 calc PR B 2
H26E H 0.1712 0.4590 0.4107 0.156 Uiso 0.317(9) 1 calc PR B 2
H26F H 0.1935 0.5183 0.3804 0.156 Uiso 0.317(9) 1 calc PR B 2
C30 C 0.1256(4) 0.4373(5) 0.0666(9) 0.145(4) Uiso 1 1 d . . .
H30A H 0.1409 0.4473 0.0154 0.217 Uiso 0.683(9) 1 calc PR B 1
H30B H 0.1045 0.4674 0.0676 0.217 Uiso 0.683(9) 1 calc PR B 1
H30C H 0.1139 0.3967 0.0554 0.217 Uiso 0.683(9) 1 calc PR B 1
H30D H 0.1381 0.4764 0.0565 0.217 Uiso 0.317(9) 1 calc PR B 2
H30E H 0.1063 0.4274 0.0106 0.217 Uiso 0.317(9) 1 calc PR B 2
H30F H 0.1459 0.4054 0.0764 0.217 Uiso 0.317(9) 1 calc PR B 2
OW1A O -0.0057(5) 0.3845(8) 0.3169(16) 0.132(7) Uiso 0.48(2) 1 d P C 1
OW2A O 0.0042(7) 0.4302(12) 0.471(2) 0.219(14) Uiso 0.48(2) 1 d P C 1
OW1B O -0.0079(4) 0.3978(6) 0.3741(13) 0.107(5) Uiso 0.52(2) 1 d P C 2
OW2B O 0.0140(6) 0.4754(10) 0.5373(15) 0.190(11) Uiso 0.52(2) 1 d P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.3005 0.5294 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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
OG2' V2B' OC2' 102.6(2) . . ?
OG2' V2B' OD1' 104.1(2) . . ?
OC2' V2B' OD1' 93.53(17) . . ?
OG2' V2B' OC4 100.82(19) . . ?
OC2' V2B' OC4 155.78(16) . . ?
OD1' V2B' OC4 86.61(16) . . ?
OG2' V2B' OE2' 100.47(18) . . ?
OC2' V2B' OE2' 88.16(15) . . ?
OD1' V2B' OE2' 154.40(16) . . ?
OC4 V2B' OE2' 81.66(14) . . ?
OG2' V2B' OA1' 173.16(17) . . ?
OC2' V2B' OA1' 80.56(14) . . ?
OD1' V2B' OA1' 81.65(14) . . ?
OC4 V2B' OA1' 75.50(12) . . ?
OE2' V2B' OA1' 73.44(12) . . ?
OG2' V2B' V1A 131.91(16) . . ?
OC2' V2B' V1A 78.57(12) . . ?
OD1' V2B' V1A 123.98(12) . . ?
OC4 V2B' V1A 81.30(10) . . ?
OE2' V2B' V1A 31.70(9) . . ?
OA1' V2B' V1A 42.35(8) . . ?
OG2' V2B' V3A' 135.04(17) . . ?
OC2' V2B' V3A' 32.56(12) . . ?
OD1' V2B' V3A' 82.49(11) . . ?
OC4 V2B' V3A' 124.09(10) . . ?
OE2' V2B' V3A' 85.39(9) . . ?
OA1' V2B' V3A' 48.72(8) . . ?
V1A V2B' V3A' 61.44(3) . . ?
OG2' V2B' V2A' 135.73(16) . . ?
OC2' V2B' V2A' 84.66(12) . . ?
OD1' V2B' V2A' 31.71(11) . . ?
OC4 V2B' V2A' 82.83(10) . . ?
OE2' V2B' V2A' 123.56(10) . . ?
OA1' V2B' V2A' 50.15(8) . . ?
V1A V2B' V2A' 92.35(3) . . ?
V3A' V2B' V2A' 60.59(3) . . ?
OE1 V1A OE2' 105.22(16) . . ?
OE1 V1A OB2' 101.82(15) . . ?
OE2' V1A OB2' 102.11(16) . . ?
OE1 V1A OA1' 163.59(15) . . ?
OE2' V1A OA1' 87.39(14) . . ?
OB2' V1A OA1' 85.33(13) . . ?
OE1 V1A OA1 86.77(14) . . ?
OE2' V1A OA1 164.09(14) . . ?
OB2' V1A OA1 85.19(14) . . ?
OA1' V1A OA1 79.05(12) . . ?
OE1 V1A OB1 91.25(13) . . ?
OE2' V1A OB1 91.33(14) . . ?
OB2' V1A OB1 157.91(13) . . ?
OA1' V1A OB1 77.78(12) . . ?
OA1 V1A OB1 77.77(12) . . ?
OE1 V1A V2A 39.63(11) . . ?
OE2' V1A V2A 144.86(11) . . ?
OB2' V1A V2A 89.12(11) . . ?
OA1' V1A V2A 127.02(9) . . ?
OA1 V1A V2A 47.96(8) . . ?
OB1 V1A V2A 89.79(9) . . ?
OE1 V1A V2B' 144.04(11) . . ?
OE2' V1A V2B' 38.82(11) . . ?
OB2' V1A V2B' 89.80(11) . . ?
OA1' V1A V2B' 49.37(9) . . ?
OA1 V1A V2B' 128.42(9) . . ?
OB1 V1A V2B' 89.88(9) . . ?
V2A V1A V2B' 176.32(4) . . ?
OG1 V2A OC3' 105.15(18) . . ?
OG1 V2A OD1 105.24(17) . . ?
OC3' V2A OD1 94.21(16) . . ?
OG1 V2A OC1 96.70(16) . . ?
OC3' V2A OC1 157.10(14) . . ?
OD1 V2A OC1 86.43(15) . . ?
OG1 V2A OE1 97.73(16) . . ?
OC3' V2A OE1 88.43(15) . . ?
OD1 V2A OE1 155.27(14) . . ?
OC1 V2A OE1 81.85(13) . . ?
OG1 V2A OA1 169.23(15) . . ?
OC3' V2A OA1 81.57(13) . . ?
OD1 V2A OA1 82.29(13) . . ?
OC1 V2A OA1 75.82(12) . . ?
OE1 V2A OA1 73.77(11) . . ?
OG1 V2A V1A 129.38(14) . . ?
OC3' V2A V1A 79.16(12) . . ?
OD1 V2A V1A 124.98(11) . . ?
OC1 V2A V1A 81.75(9) . . ?
OE1 V2A V1A 31.72(8) . . ?
OA1 V2A V1A 42.70(8) . . ?
OG1 V2A V3B' 138.45(14) . . ?
OC3' V2A V3B' 33.35(10) . . ?
OD1 V2A V3B' 82.93(11) . . ?
OC1 V2A V3B' 124.69(9) . . ?
OE1 V2A V3B' 85.96(9) . . ?
OA1 V2A V3B' 49.02(8) . . ?
V1A V2A V3B' 61.92(3) . . ?
OG1 V2A V2B 137.31(14) . . ?
OC3' V2A V2B 85.53(11) . . ?
OD1 V2A V2B 32.08(11) . . ?
OC1 V2A V2B 82.95(9) . . ?
OE1 V2A V2B 124.18(9) . . ?
OA1 V2A V2B 50.44(8) . . ?
V1A V2A V2B 92.99(3) . . ?
V3B' V2A V2B 60.76(3) . . ?
OG2 V2B OD1 104.3(2) . . ?
OG2 V2B OC4' 103.1(2) . . ?
OD1 V2B OC4' 91.90(16) . . ?
OG2 V2B OC2 101.7(2) . . ?
OD1 V2B OC2 91.20(15) . . ?
OC4' V2B OC2 153.37(16) . . ?
OG2 V2B OE2 102.54(19) . . ?
OD1 V2B OE2 153.13(15) . . ?
OC4' V2B OE2 83.91(15) . . ?
OC2 V2B OE2 81.46(14) . . ?
OG2 V2B OA1 175.48(18) . . ?
OD1 V2B OA1 79.75(13) . . ?
OC4' V2B OA1 78.63(13) . . ?
OC2 V2B OA1 75.93(13) . . ?
OE2 V2B OA1 73.40(12) . . ?
OG2 V2B V2A 137.23(16) . . ?
OD1 V2B V2A 33.07(11) . . ?
OC4' V2B V2A 81.98(11) . . ?
OC2 V2B V2A 86.34(10) . . ?
OE2 V2B V2A 120.22(10) . . ?
OA1 V2B V2A 46.91(7) . . ?
OG2 V2B V3A 131.63(17) . . ?
OD1 V2B V3A 82.47(11) . . ?
OC4' V2B V3A 124.74(11) . . ?
OC2 V2B V3A 29.98(10) . . ?
OE2 V2B V3A 78.32(9) . . ?
OA1 V2B V3A 46.20(7) . . ?
V2A V2B V3A 64.03(3) . . ?
OG2 V2B V1A' 132.54(16) . . ?
OD1 V2B V1A' 123.18(11) . . ?
OC4' V2B V1A' 78.48(11) . . ?
OC2 V2B V1A' 77.72(11) . . ?
OE2 V2B V1A' 30.00(9) . . ?
OA1 V2B V1A' 43.44(7) . . ?
V2A V2B V1A' 90.22(3) . . ?
V3A V2B V1A' 60.62(3) . . ?
OG2 V2B V3B' 134.02(17) . . ?
OD1 V2B V3B' 82.51(12) . . ?
OC4' V2B V3B' 30.93(10) . . ?
OC2 V2B V3B' 123.86(11) . . ?
OE2 V2B V3B' 80.35(10) . . ?
OA1 V2B V3B' 48.00(7) . . ?
V2A V2B V3B' 59.50(3) . . ?
V3A V2B V3B' 94.19(3) . . ?
V1A' V2B V3B' 61.00(3) . . ?
OE1' V1A' OE2 107.70(17) . . ?
OE1' V1A' OB1' 97.67(15) . . ?
OE2 V1A' OB1' 97.48(16) . . ?
OE1' V1A' OB2 96.94(15) . . ?
OE2 V1A' OB2 96.24(15) . . ?
OB1' V1A' OB2 155.87(13) . . ?
OE1' V1A' OA1' 88.12(15) . . ?
OE2 V1A' OA1' 164.11(15) . . ?
OB1' V1A' OA1' 81.43(13) . . ?
OB2 V1A' OA1' 79.95(13) . . ?
OE1' V1A' OA1 164.73(15) . . ?
OE2 V1A' OA1 87.51(14) . . ?
OB1' V1A' OA1 81.25(13) . . ?
OB2 V1A' OA1 79.61(12) . . ?
OA1' V1A' OA1 76.65(12) . . ?
OE1' V1A' V2A' 37.66(12) . . ?
OE2 V1A' V2A' 145.34(12) . . ?
OB1' V1A' V2A' 89.16(10) . . ?
OB2 V1A' V2A' 90.76(10) . . ?
OA1' V1A' V2A' 50.51(9) . . ?
OA1 V1A' V2A' 127.15(9) . . ?
OE1' V1A' V2B 144.94(12) . . ?
OE2 V1A' V2B 37.25(11) . . ?
OB1' V1A' V2B 88.91(10) . . ?
OB2 V1A' V2B 90.09(10) . . ?
OA1' V1A' V2B 126.94(9) . . ?
OA1 V1A' V2B 50.30(8) . . ?
V2A' V1A' V2B 177.06(4) . . ?
OE1' V1A' V3B 82.73(11) . . ?
OE2 V1A' V3B 132.64(12) . . ?
OB1' V1A' V3B 127.52(10) . . ?
OB2 V1A' V3B 36.49(10) . . ?
OA1' V1A' V3B 46.09(9) . . ?
OA1 V1A' V3B 85.90(8) . . ?
V2A' V1A' V3B 59.89(3) . . ?
V2B V1A' V3B 119.88(3) . . ?
OG1' V2A' OD1' 104.6(2) . . ?
OG1' V2A' OC1' 103.4(2) . . ?
OD1' V2A' OC1' 91.60(17) . . ?
OG1' V2A' OC3 101.7(2) . . ?
OD1' V2A' OC3 90.90(17) . . ?
OC1' V2A' OC3 153.24(15) . . ?
OG1' V2A' OE1' 102.30(19) . . ?
OD1' V2A' OE1' 153.01(15) . . ?
OC1' V2A' OE1' 84.15(15) . . ?
OC3 V2A' OE1' 81.63(15) . . ?
OG1' V2A' OA1' 174.7(2) . . ?
OD1' V2A' OA1' 80.26(13) . . ?
OC1' V2A' OA1' 78.35(13) . . ?
OC3 V2A' OA1' 75.83(12) . . ?
OE1' V2A' OA1' 72.77(12) . . ?
OG1' V2A' V2B' 136.84(17) . . ?
OD1' V2A' V2B' 32.32(11) . . ?
OC1' V2A' V2B' 81.88(11) . . ?
OC3 V2A' V2B' 86.13(11) . . ?
OE1' V2A' V2B' 120.85(10) . . ?
OA1' V2A' V2B' 48.15(8) . . ?
OG1' V2A' V1A' 132.44(17) . . ?
OD1' V2A' V1A' 122.92(11) . . ?
OC1' V2A' V1A' 78.55(11) . . ?
OC3 V2A' V1A' 77.77(11) . . ?
OE1' V2A' V1A' 30.14(9) . . ?
OA1' V2A' V1A' 42.66(8) . . ?
V2B' V2A' V1A' 90.71(3) . . ?
OG1' V2A' V3B 131.75(18) . . ?
OD1' V2A' V3B 82.41(12) . . ?
OC1' V2A' V3B 124.33(11) . . ?
OC3 V2A' V3B 30.07(10) . . ?
OE1' V2A' V3B 78.20(10) . . ?
OA1' V2A' V3B 46.03(8) . . ?
V2B' V2A' V3B 64.21(3) . . ?
V1A' V2A' V3B 60.33(3) . . ?
OG1' V2A' V3A' 134.06(17) . . ?
OD1' V2A' V3A' 82.10(12) . . ?
OC1' V2A' V3A' 30.70(10) . . ?
OC3 V2A' V3A' 123.85(10) . . ?
OE1' V2A' V3A' 80.75(10) . . ?
OA1' V2A' V3A' 48.04(8) . . ?
V2B' V2A' V3A' 59.67(3) . . ?
V1A' V2A' V3A' 61.28(3) . . ?
V3B V2A' V3A' 94.02(3) . . ?
OF1' V3A' OC1' 104.34(19) . . ?
OF1' V3A' OC2' 103.18(19) . . ?
OC1' V3A' OC2' 94.11(17) . . ?
OF1' V3A' OB1' 101.74(18) . . ?
OC1' V3A' OB1' 92.20(15) . . ?
OC2' V3A' OB1' 151.85(15) . . ?
OF1' V3A' OB2' 100.40(18) . . ?
OC1' V3A' OB2' 154.12(15) . . ?
OC2' V3A' OB2' 87.51(15) . . ?
OB1' V3A' OB2' 75.28(13) . . ?
OF1' V3A' OA1' 173.31(18) . . ?
OC1' V3A' OA1' 81.57(14) . . ?
OC2' V3A' OA1' 79.22(14) . . ?
OB1' V3A' OA1' 74.63(12) . . ?
OB2' V3A' OA1' 73.35(11) . . ?
OF1' V3A' V3B' 89.58(16) . . ?
OC1' V3A' V3B' 130.27(13) . . ?
OC2' V3A' V3B' 129.32(12) . . ?
OB1' V3A' V3B' 38.07(9) . . ?
OB2' V3A' V3B' 41.82(9) . . ?
OA1' V3A' V3B' 84.14(8) . . ?
OF1' V3A' V2B' 134.60(16) . . ?
OC1' V3A' V2B' 83.17(11) . . ?
OC2' V3A' V2B' 31.53(12) . . ?
OB1' V3A' V2B' 122.94(9) . . ?
OB2' V3A' V2B' 84.90(9) . . ?
OA1' V3A' V2B' 48.38(8) . . ?
V3B' V3A' V2B' 119.81(3) . . ?
OF1' V3A' V2A' 136.49(15) . . ?
OC1' V3A' V2A' 32.32(11) . . ?
OC2' V3A' V2A' 83.09(12) . . ?
OB1' V3A' V2A' 87.81(10) . . ?
OB2' V3A' V2A' 123.01(9) . . ?
OA1' V3A' V2A' 49.67(8) . . ?
V3B' V3A' V2A' 119.85(4) . . ?
V2B' V3A' V2A' 59.74(3) . . ?
OF2' V3B' OC4' 103.76(19) . . ?
OF2' V3B' OC3' 102.93(18) . . ?
OC4' V3B' OC3' 94.60(17) . . ?
OF2' V3B' OB1' 101.79(17) . . ?
OC4' V3B' OB1' 92.62(15) . . ?
OC3' V3B' OB1' 151.74(14) . . ?
OF2' V3B' OB2' 100.58(18) . . ?
OC4' V3B' OB2' 154.70(14) . . ?
OC3' V3B' OB2' 86.58(14) . . ?
OB1' V3B' OB2' 75.60(13) . . ?
OF2' V3B' OA1 173.84(18) . . ?
OC4' V3B' OA1 82.09(14) . . ?
OC3' V3B' OA1 78.25(13) . . ?
OB1' V3B' OA1 75.76(12) . . ?
OB2' V3B' OA1 73.39(12) . . ?
OF2' V3B' V2A 134.57(14) . . ?
OC4' V3B' V2A 83.56(12) . . ?
OC3' V3B' V2A 31.79(10) . . ?
OB1' V3B' V2A 122.87(10) . . ?
OB2' V3B' V2A 84.32(9) . . ?
OA1 V3B' V2A 47.20(7) . . ?
OF2' V3B' V3A' 89.65(16) . . ?
OC4' V3B' V3A' 131.17(12) . . ?
OC3' V3B' V3A' 128.27(12) . . ?
OB1' V3B' V3A' 38.56(10) . . ?
OB2' V3B' V3A' 41.69(9) . . ?
OA1 V3B' V3A' 84.96(8) . . ?
V2A V3B' V3A' 119.29(3) . . ?
OF2' V3B' V2B 136.30(16) . . ?
OC4' V3B' V2B 32.73(11) . . ?
OC3' V3B' V2B 83.38(12) . . ?
OB1' V3B' V2B 88.16(10) . . ?
OB2' V3B' V2B 123.07(9) . . ?
OA1 V3B' V2B 49.69(8) . . ?
V2A V3B' V2B 59.74(3) . . ?
V3A' V3B' V2B 120.47(3) . . ?
OF2 V3B OC3 106.46(18) . . ?
OF2 V3B OB2 102.24(18) . . ?
OC3 V3B OB2 95.92(16) . . ?
OF2 V3B OC4 99.90(18) . . ?
OC3 V3B OC4 94.53(17) . . ?
OB2 V3B OC4 151.67(14) . . ?
OF2 V3B OB1 96.12(16) . . ?
OC3 V3B OB1 157.12(15) . . ?
OB2 V3B OB1 75.33(12) . . ?
OC4 V3B OB1 84.97(13) . . ?
OF2 V3B OA1' 169.51(16) . . ?
OC3 V3B OA1' 84.02(14) . . ?
OB2 V3B OA1' 76.67(12) . . ?
OC4 V3B OA1' 78.34(13) . . ?
OB1 V3B OA1' 73.46(11) . . ?
OF2 V3B V2A' 140.24(14) . . ?
OC3 V3B V2A' 34.19(12) . . ?
OB2 V3B V2A' 90.87(10) . . ?
OC4 V3B V2A' 83.19(11) . . ?
OB1 V3B V2A' 123.59(9) . . ?
OA1' V3B V2A' 50.14(8) . . ?
OF2 V3B V1A' 138.55(15) . . ?
OC3 V3B V1A' 79.92(12) . . ?
OB2 V3B V1A' 36.73(9) . . ?
OC4 V3B V1A' 120.73(10) . . ?
OB1 V3B V1A' 80.73(8) . . ?
OA1' V3B V1A' 42.43(8) . . ?
V2A' V3B V1A' 59.78(3) . . ?
OF1 V3A OC2 106.34(19) . . ?
OF1 V3A OB2 102.65(17) . . ?
OC2 V3A OB2 95.15(15) . . ?
OF1 V3A OC1 99.76(16) . . ?
OC2 V3A OC1 95.31(15) . . ?
OB2 V3A OC1 151.44(14) . . ?
OF1 V3A OB1 96.65(16) . . ?
OC2 V3A OB1 156.56(15) . . ?
OB2 V3A OB1 75.01(12) . . ?
OC1 V3A OB1 85.06(13) . . ?
OF1 V3A OA1 169.71(16) . . ?
OC2 V3A OA1 83.88(14) . . ?
OB2 V3A OA1 77.04(12) . . ?
OC1 V3A OA1 77.76(13) . . ?
OB1 V3A OA1 73.26(11) . . ?
OF1 V3A V2B 139.93(14) . . ?
OC2 V3A V2B 34.04(12) . . ?
OB2 V3A V2B 90.40(10) . . ?
OC1 V3A V2B 83.62(9) . . ?
OB1 V3A V2B 123.39(9) . . ?
OA1 V3A V2B 50.13(8) . . ?
V1A OE2' V2B' 109.49(16) . . ?
V1A OE1 V2A 108.65(15) . . ?
V2B OD1 V2A 114.85(18) . . ?
V1A' OE2 V2B 112.75(17) . . ?
V1A' OE1' V2A' 112.20(17) . . ?
V2A' OD1' V2B' 115.97(18) . . ?
V2B' OC2' V3A' 115.9(2) . . ?
V1A OB2' V3A' 108.22(15) . . ?
V1A OB2' V3B' 108.57(16) . . ?
V3A' OB2' V3B' 96.49(13) . . ?
V2A OC3' V3B' 114.86(17) . . ?
V3B' OC4' V2B 116.34(17) . . ?
V1A' OB1' V3B' 109.42(16) . . ?
V1A' OB1' V3A' 109.12(15) . . ?
V3B' OB1' V3A' 103.37(14) . . ?
V3A' OC1' V2A' 116.97(18) . . ?
V3B OC4 V2B' 112.23(15) . . ?
V1A OB1 V3B 105.08(13) . . ?
V1A OB1 V3A 105.30(13) . . ?
V3B OB1 V3A 94.71(12) . . ?
V3A OC1 V2A 111.58(15) . . ?
V3A OC2 V2B 115.98(19) . . ?
V3B OB2 V3A 108.22(14) . . ?
V3B OB2 V1A' 106.78(16) . . ?
V3A OB2 V1A' 107.48(15) . . ?
V3B OC3 V2A' 115.75(18) . . ?
V1A OA1' V1A' 102.60(14) . . ?
V1A OA1' V3B 102.31(13) . . ?
V1A' OA1' V3B 91.48(12) . . ?
V1A OA1' V2B' 88.28(11) . . ?
V1A' OA1' V2B' 167.56(16) . . ?
V3B OA1' V2B' 92.07(11) . . ?
V1A OA1' V3A' 90.85(12) . . ?
V1A' OA1' V3A' 90.83(11) . . ?
V3B OA1' V3A' 165.79(15) . . ?
V2B' OA1' V3A' 82.90(11) . . ?
V1A OA1' V2A' 168.47(17) . . ?
V1A' OA1' V2A' 86.83(11) . . ?
V3B OA1' V2A' 83.84(10) . . ?
V2B' OA1' V2A' 81.70(11) . . ?
V3A' OA1' V2A' 82.30(10) . . ?
V1A OA1 V1A' 101.13(13) . . ?
V1A OA1 V3A 102.52(12) . . ?
V1A' OA1 V3A 90.96(11) . . ?
V1A OA1 V2A 89.33(11) . . ?
V1A' OA1 V2A 167.76(15) . . ?
V3A OA1 V2A 92.95(12) . . ?
V1A OA1 V3B' 91.18(12) . . ?
V1A' OA1 V3B' 89.62(11) . . ?
V3A OA1 V3B' 165.91(15) . . ?
V2A OA1 V3B' 83.79(10) . . ?
V1A OA1 V2B 170.16(15) . . ?
V1A' OA1 V2B 86.26(10) . . ?
V3A OA1 V2B 83.67(11) . . ?
V2A OA1 V2B 82.66(10) . . ?
V3B' OA1 V2B 82.32(10) . . ?
C7 N1 C3 108.3(5) . . ?
C7 N1 C1 111.5(5) . . ?
C3 N1 C1 112.9(5) . . ?
C7 N1 C5 111.1(6) . . ?
C3 N1 C5 106.2(5) . . ?
C1 N1 C5 106.7(5) . . ?
C2 C1 N1 115.1(6) . . ?
C4 C3 N1 117.3(7) . . ?
C6 C5 N1 116.9(7) . . ?
N1 C7 C8 116.3(7) . . ?
C11B N2 C11B 84(3) 2_556 . ?
C11B N2 C11A 64.7(14) 2_556 . ?
C11B N2 C11A 38.7(15) . . ?
C11B N2 C11A 38.7(15) 2_556 2_556 ?
C11B N2 C11A 64.7(14) . 2_556 ?
C11A N2 C11A 71.7(15) . 2_556 ?
C11B N2 C13A 76(2) 2_556 2_556 ?
C11B N2 C13A 75(2) . 2_556 ?
C11A N2 C13A 40(2) . 2_556 ?
C11A N2 C13A 103(2) 2_556 2_556 ?
C11B N2 C13A 75(2) 2_556 . ?
C11B N2 C13A 76(2) . . ?
C11A N2 C13A 103(2) . . ?
C11A N2 C13A 40(2) 2_556 . ?
C13A N2 C13A 141(4) 2_556 . ?
C11B N2 C9 150.7(16) 2_556 . ?
C11B N2 C9 99.9(13) . . ?
C11A N2 C9 100.3(10) . . ?
C11A N2 C9 163.7(12) 2_556 . ?
C13A N2 C9 77(2) 2_556 . ?
C13A N2 C9 134(2) . . ?
C11B N2 C9 99.9(13) 2_556 2_556 ?
C11B N2 C9 150.7(16) . 2_556 ?
C11A N2 C9 163.7(12) . 2_556 ?
C11A N2 C9 100.3(10) 2_556 2_556 ?
C13A N2 C9 134(2) 2_556 2_556 ?
C13A N2 C9 77(2) . 2_556 ?
C9 N2 C9 90.9(14) . 2_556 ?
C11B N2 C13B 98.6(17) 2_556 . ?
C11B N2 C13B 99.6(18) . . ?
C11A N2 C13B 133.3(16) . . ?
C11A N2 C13B 70.1(15) 2_556 . ?
C13A N2 C13B 173(3) 2_556 . ?
C13A N2 C13B 31.7(17) . . ?
C9 N2 C13B 109.2(15) . . ?
C9 N2 C13B 51.2(12) 2_556 . ?
C11B N2 C13B 99.6(18) 2_556 2_556 ?
C11B N2 C13B 98.6(17) . 2_556 ?
C11A N2 C13B 70.1(15) . 2_556 ?
C11A N2 C13B 133.3(16) 2_556 2_556 ?
C13A N2 C13B 31.7(17) 2_556 2_556 ?
C13A N2 C13B 173(3) . 2_556 ?
C9 N2 C13B 51.2(12) . 2_556 ?
C9 N2 C13B 109.2(15) 2_556 2_556 ?
C13B N2 C13B 155(3) . 2_556 ?
C11B N2 C15A 157(2) 2_556 2_556 ?
C11B N2 C15A 76(2) . 2_556 ?
C11A N2 C15A 104.0(18) . 2_556 ?
C11A N2 C15A 119.7(18) 2_556 2_556 ?
C13A N2 C15A 109.2(15) 2_556 2_556 ?
C13A N2 C15A 88.4(18) . 2_556 ?
C9 N2 C15A 47.3(15) . 2_556 ?
C9 N2 C15A 92.3(16) 2_556 2_556 ?
C13B N2 C15A 73.7(13) . 2_556 ?
C13B N2 C15A 95.0(14) 2_556 2_556 ?
C11B N2 C15A 76(2) 2_556 . ?
C11B N2 C15A 157(2) . . ?
C11A N2 C15A 119.7(18) . . ?
C11A N2 C15A 104.0(18) 2_556 . ?
C13A N2 C15A 88.4(18) 2_556 . ?
C13A N2 C15A 109.2(15) . . ?
C9 N2 C15A 92.3(16) . . ?
C9 N2 C15A 47.3(15) 2_556 . ?
C13B N2 C15A 95.0(14) . . ?
C13B N2 C15A 73.7(13) 2_556 . ?
C15A N2 C15A 126(4) 2_556 . ?
N2 C9 C10 104.4(16) . . ?
N2 C11A C12A 108.8(16) . . ?
N2 C11B C12B 121(3) . . ?
N2 C13A C14A 113(2) . . ?
N2 C13B C14B 111(2) . . ?
C16 C15A N2 110.2(15) . . ?
C16 C15B N2 107(2) . . ?
C15B C16 C15A 29.7(14) . . ?
C17 N3 C17 169.8(18) 2 . ?
C17 N3 C21 117.2(14) 2 2 ?
C17 N3 C21 63.0(14) . 2 ?
C17 N3 C21 63.0(14) 2 . ?
C17 N3 C21 117.2(14) . . ?
C21 N3 C21 178(3) 2 . ?
C17 N3 C23 108.9(11) 2 2 ?
C17 N3 C23 78.2(11) . 2 ?
C21 N3 C23 119.1(16) 2 2 ?
C21 N3 C23 59.5(12) . 2 ?
C17 N3 C23 78.2(11) 2 . ?
C17 N3 C23 108.9(11) . . ?
C21 N3 C23 59.5(12) 2 . ?
C21 N3 C23 119.1(16) . . ?
C23 N3 C23 96.2(15) 2 . ?
C17 N3 C19 61.4(12) 2 . ?
C17 N3 C19 109.2(15) . . ?
C21 N3 C19 83.2(16) 2 . ?
C21 N3 C19 98.4(17) . . ?
C23 N3 C19 156.7(13) 2 . ?
C23 N3 C19 101.8(12) . . ?
C17 N3 C19 109.2(15) 2 2 ?
C17 N3 C19 61.4(12) . 2 ?
C21 N3 C19 98.4(17) 2 2 ?
C21 N3 C19 83.2(16) . 2 ?
C23 N3 C19 101.8(12) 2 2 ?
C23 N3 C19 156.7(13) . 2 ?
C19 N3 C19 65.5(19) . 2 ?
N3 C17 C18 120.8(17) . . ?
N3 C19 C20 116.3(17) . . ?
N3 C21 C22 101(3) . . ?
C24 C23 N3 118.0(17) . . ?
C23 C24 C24 95.2(14) . 2 ?
C27A N4 C31A 105.3(10) . . ?
C27A N4 C31B 141.8(12) . . ?
C31A N4 C31B 36.7(10) . . ?
C27A N4 C29A 108.5(8) . . ?
C31A N4 C29A 114.7(9) . . ?
C31B N4 C29A 96.3(12) . . ?
C27A N4 C25B 88.8(12) . . ?
C31A N4 C25B 162.9(13) . . ?
C31B N4 C25B 128.0(14) . . ?
C29A N4 C25B 68.1(11) . . ?
C27A N4 C25A 114.5(7) . . ?
C31A N4 C25A 109.4(9) . . ?
C31B N4 C25A 85.3(10) . . ?
C29A N4 C25A 104.6(7) . . ?
C25B N4 C25A 54.9(10) . . ?
C27A N4 C29B 67.1(11) . . ?
C31A N4 C29B 87.7(14) . . ?
C31B N4 C29B 105.0(15) . . ?
C29A N4 C29B 58.7(11) . . ?
C25B N4 C29B 106.9(15) . . ?
C25A N4 C29B 160.7(12) . . ?
C27A N4 C27B 46.5(9) . . ?
C31A N4 C27B 71.7(10) . . ?
C31B N4 C27B 101.5(14) . . ?
C29A N4 C27B 153.1(10) . . ?
C25B N4 C27B 114.0(14) . . ?
C25A N4 C27B 96.9(10) . . ?
C29B N4 C27B 96.8(14) . . ?
C26 C25A N4 116.4(7) . . ?
N4 C27A C28A 114.3(12) . . ?
C30 C29A N4 116.7(11) . . ?
C32A C31A N4 121.8(16) . . ?
C26 C25B N4 119.5(17) . . ?
C28B C27B N4 108.7(17) . . ?
C30 C29B N4 115(2) . . ?
N4 C31B C32B 113(3) . . ?
C25B C26 C25A 60.1(9) . . ?
C29B C30 C29A 64.8(14) . . ?
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
OW1A OF1' 2.98(2) . ?
OW1B OF1' 2.88(1) . ?
OW2B OF2' 2.92(2) . ?
OC4 OG1 2.758(5) 7_556 ?
OB1 OE1 2.764(4) 7_556 ?
OC1 OE2' 2.764(4) 7_556 ?
V2B' OG2' 1.589(4) . ?
V2B' OC2' 1.794(4) . ?
V2B' OD1' 1.836(4) . ?
V2B' OC4 2.007(4) . ?
V2B' OE2' 2.036(3) . ?
V2B' OA1' 2.325(3) . ?
V2B' V1A 3.0619(12) . ?
V2B' V3A' 3.0859(12) . ?
V2B' V2A' 3.0881(13) . ?
V1A OE1 1.694(3) . ?
V1A OE2' 1.707(3) . ?
V1A OB2' 1.814(3) . ?
V1A OA1' 2.064(3) . ?
V1A OA1 2.071(3) . ?
V1A OB1 2.105(3) . ?
V1A V2A 3.0537(12) . ?
V2A OG1 1.602(3) . ?
V2A OC3' 1.785(4) . ?
V2A OD1 1.852(3) . ?
V2A OC1 2.022(3) . ?
V2A OE1 2.056(3) . ?
V2A OA1 2.268(3) . ?
V2A V3B' 3.0734(12) . ?
V2A V2B 3.0807(12) . ?
V2B OG2 1.586(4) . ?
V2B OD1 1.803(3) . ?
V2B OC4' 1.878(4) . ?
V2B OC2 1.931(4) . ?
V2B OE2 2.039(3) . ?
V2B OA1 2.395(3) . ?
V2B V3A 3.1010(11) . ?
V2B V1A' 3.1056(12) . ?
V2B V3B' 3.1123(13) . ?
V1A' OE1' 1.681(3) . ?
V1A' OE2 1.684(3) . ?
V1A' OB1' 1.917(3) . ?
V1A' OB2 1.947(3) . ?
V1A' OA1' 2.104(3) . ?
V1A' OA1 2.140(3) . ?
V1A' V2A' 3.0998(13) . ?
V1A' V3B 3.1171(11) . ?
V2A' OG1' 1.590(4) . ?
V2A' OD1' 1.806(4) . ?
V2A' OC1' 1.869(4) . ?
V2A' OC3 1.936(4) . ?
V2A' OE1' 2.045(4) . ?
V2A' OA1' 2.396(3) . ?
V2A' V3B 3.1033(12) . ?
V2A' V3A' 3.1146(13) . ?
V3A' OF1' 1.597(4) . ?
V3A' OC1' 1.784(4) . ?
V3A' OC2' 1.846(4) . ?
V3A' OB1' 1.970(3) . ?
V3A' OB2' 2.058(3) . ?
V3A' OA1' 2.337(3) . ?
V3A' V3B' 3.0747(13) . ?
V3B' OF2' 1.595(4) . ?
V3B' OC4' 1.785(4) . ?
V3B' OC3' 1.862(3) . ?
V3B' OB1' 1.949(3) . ?
V3B' OB2' 2.063(3) . ?
V3B' OA1 2.334(3) . ?
V3B OF2 1.594(4) . ?
V3B OC3 1.726(3) . ?
V3B OB2 1.936(3) . ?
V3B OC4 1.956(3) . ?
V3B OB1 2.127(3) . ?
V3B OA1' 2.246(3) . ?
V3A OF1 1.587(3) . ?
V3A OC2 1.724(3) . ?
V3A OB2 1.938(3) . ?
V3A OC1 1.941(3) . ?
V3A OB1 2.139(3) . ?
V3A OA1 2.252(3) . ?
N1 C7 1.478(9) . ?
N1 C3 1.506(8) . ?
N1 C1 1.517(8) . ?
N1 C5 1.536(9) . ?
C1 C2 1.476(9) . ?
C3 C4 1.448(10) . ?
C5 C6 1.526(11) . ?
C7 C8 1.532(12) . ?
N2 C11B 1.50(3) 2_556 ?
N2 C11B 1.50(3) . ?
N2 C11A 1.53(2) . ?
N2 C11A 1.53(2) 2_556 ?
N2 C13A 1.538(10) 2_556 ?
N2 C13A 1.538(10) . ?
N2 C9 1.538(17) . ?
N2 C9 1.538(17) 2_556 ?
N2 C13B 1.55(2) . ?
N2 C13B 1.55(2) 2_556 ?
N2 C15A 1.553(10) 2_556 ?
N2 C15A 1.553(10) . ?
C9 C10 1.64(3) . ?
C11A C12A 1.545(10) . ?
C11B C12B 1.530(10) . ?
C13A C14A 1.543(10) . ?
C13B C14B 1.556(10) . ?
C15A C16 1.548(10) . ?
C15B C16 1.528(10) . ?
N3 C17 1.44(2) 2 ?
N3 C17 1.44(2) . ?
N3 C21 1.49(3) 2 ?
N3 C21 1.49(3) . ?
N3 C23 1.529(17) 2 ?
N3 C23 1.529(17) . ?
N3 C19 1.55(2) . ?
N3 C19 1.55(2) 2 ?
C17 C18 1.56(3) . ?
C19 C20 1.64(3) . ?
C21 C22 1.531(10) . ?
C23 C24 1.35(2) . ?
C24 C24 1.85(5) 2 ?
N4 C27A 1.388(12) . ?
N4 C31A 1.487(17) . ?
N4 C31B 1.53(3) . ?
N4 C29A 1.528(13) . ?
N4 C25B 1.546(10) . ?
N4 C25A 1.559(10) . ?
N4 C29B 1.57(3) . ?
N4 C27B 1.73(3) . ?
C25A C26 1.446(11) . ?
C27A C28A 1.50(2) . ?
C29A C30 1.426(15) . ?
C31A C32A 1.371(18) . ?
C25B C26 1.41(2) . ?
C27B C28B 1.55(4) . ?
C29B C30 1.41(3) . ?
C31B C32B 1.543(10) . ?
