#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/03/7010331.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_7010331
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         '(C12 H28 N +)3, (H3 V10 O28 3-)'
_chemical_formula_sum            'C36 H87 N3 O28 V10'
_chemical_formula_weight         1519.49
_chemical_name_common
;
Tris(tetra-n-propylammonium) trihydrogendecavanadate
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.996(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3026(13)
_cell_length_b                   14.0097(13)
_cell_length_c                   21.9911(18)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.96
_cell_measurement_theta_min      14.88
_cell_volume                     5839.7(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection       'MSC/AFC Diffractometer Control Software'
_computing_data_reduction
'teXsan PROCESS (Molecular Structure Corporation, 1993)'
_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-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC 7R'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13743
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        2.20
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.605
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+0.9482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                9478
_reflns_number_total             13371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008128k.txt
_cod_data_source_block           TPAv
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.60913(3) 0.45088(4) 0.74274(2) 0.02887(12) Uani 1 1 d . . .
V1A V 0.65496(2) 0.58477(3) 0.65536(2) 0.02197(11) Uani 1 1 d . . .
V2A V 0.70649(3) 0.70907(4) 0.56695(3) 0.03388(13) Uani 1 1 d . . .
V2B V 0.79591(3) 0.54548(4) 0.54398(3) 0.03477(13) Uani 1 1 d . . .
V1A' V 0.74706(2) 0.40988(3) 0.62998(2) 0.02391(11) Uani 1 1 d . . .
V2A' V 0.69901(3) 0.28601(4) 0.72236(3) 0.03101(13) Uani 1 1 d . . .
V3A' V 0.76794(3) 0.48188(4) 0.77278(2) 0.02858(12) Uani 1 1 d . . .
V3B' V 0.81743(3) 0.60776(4) 0.68490(3) 0.03210(13) Uani 1 1 d . . .
V3B V 0.58600(3) 0.37082(3) 0.59687(2) 0.02593(11) Uani 1 1 d . . .
V3A V 0.63563(3) 0.50285(4) 0.50707(2) 0.02672(12) Uani 1 1 d . . .
OG2' O 0.55657(12) 0.46812(16) 0.78054(11) 0.0381(5) Uani 1 1 d . . .
OG1 O 0.68780(13) 0.81628(17) 0.54297(13) 0.0481(6) Uani 1 1 d . . .
OG2 O 0.84589(13) 0.53067(19) 0.50303(12) 0.0496(7) Uani 1 1 d . . .
OG1' O 0.71679(13) 0.17794(17) 0.74532(12) 0.0461(6) Uani 1 1 d . . .
OF1' O 0.83375(12) 0.51538(17) 0.83415(10) 0.0415(6) Uani 1 1 d . . .
OF2' O 0.88320(12) 0.64383(18) 0.74570(12) 0.0463(6) Uani 1 1 d . . .
OF2 O 0.51857(11) 0.33866(16) 0.53475(11) 0.0395(5) Uani 1 1 d . . .
OF1 O 0.56624(11) 0.47272(17) 0.44569(10) 0.0376(5) Uani 1 1 d . . .
OE2' O 0.60047(10) 0.57911(14) 0.69752(9) 0.0258(4) Uani 1 1 d . . .
OE1 O 0.64355(11) 0.69298(14) 0.61971(10) 0.0298(5) Uani 1 1 d . . .
OD1 O 0.76267(12) 0.66653(17) 0.52358(11) 0.0394(5) Uani 1 1 d . . .
OE2 O 0.79574(11) 0.41341(15) 0.58221(10) 0.0312(5) Uani 1 1 d . . .
OE1' O 0.75255(11) 0.29905(14) 0.66103(10) 0.0300(5) Uani 1 1 d . . .
OD1' O 0.63489(11) 0.32607(15) 0.75757(10) 0.0338(5) Uani 1 1 d . . .
OC2' O 0.69358(11) 0.49426(15) 0.79999(9) 0.0317(5) Uani 1 1 d . . .
OB2' O 0.74086(10) 0.60400(14) 0.72275(9) 0.0270(4) Uani 1 1 d . . .
OC3' O 0.77900(12) 0.72000(15) 0.64355(11) 0.0373(5) Uani 1 1 d . . .
OC4' O 0.85651(11) 0.57871(16) 0.62482(11) 0.0357(5) Uani 1 1 d . . .
OB1' O 0.81163(10) 0.47127(14) 0.70460(9) 0.0271(4) Uani 1 1 d . . .
OC1' O 0.77059(11) 0.35217(15) 0.78091(10) 0.0320(5) Uani 1 1 d . . .
OC4 O 0.53874(12) 0.41127(17) 0.65597(11) 0.0300(5) Uani 1 1 d . . .
OB1 O 0.58242(11) 0.51955(15) 0.57403(10) 0.0240(4) Uani 1 1 d . . .
OC1 O 0.62682(12) 0.64109(16) 0.49926(11) 0.0315(5) Uani 1 1 d . . .
OC2 O 0.70466(11) 0.49765(17) 0.48052(10) 0.0358(5) Uani 1 1 d . . .
OB2 O 0.65614(10) 0.38749(14) 0.55747(9) 0.0259(4) Uani 1 1 d . . .
OC3 O 0.61924(11) 0.26946(14) 0.63829(10) 0.0321(5) Uani 1 1 d . . .
OA1' O 0.67512(10) 0.44030(13) 0.67678(9) 0.0234(4) Uani 1 1 d . . .
OA1 O 0.71663(10) 0.55047(14) 0.60060(9) 0.0251(4) Uani 1 1 d . . .
N1 N 0.66908(14) 0.12477(18) 0.47242(12) 0.0316(6) Uani 1 1 d . . .
C1 C 0.60259(17) 0.1340(2) 0.41327(15) 0.0360(7) Uani 1 1 d . . .
H1A H 0.5757 0.0756 0.4089 0.043 Uiso 1 1 calc R . .
H1B H 0.6158 0.1390 0.3752 0.043 Uiso 1 1 calc R . .
C2 C 0.5547(2) 0.2173(3) 0.41266(19) 0.0532(10) Uani 1 1 d . . .
H2A H 0.5366 0.2106 0.4477 0.064 Uiso 1 1 calc R . .
H2B H 0.5808 0.2767 0.4188 0.064 Uiso 1 1 calc R . .
C3 C 0.4944(2) 0.2179(3) 0.3475(2) 0.0586(11) Uani 1 1 d . . .
H3A H 0.4634 0.2703 0.3461 0.088 Uiso 1 1 calc R . .
H3B H 0.4688 0.1590 0.3419 0.088 Uiso 1 1 calc R . .
H3C H 0.5129 0.2249 0.3132 0.088 Uiso 1 1 calc R . .
C4 C 0.71604(18) 0.2119(2) 0.47755(16) 0.0358(7) Uani 1 1 d . . .
H4A H 0.6914 0.2681 0.4840 0.043 Uiso 1 1 calc R . .
H4B H 0.7585 0.2048 0.5158 0.043 Uiso 1 1 calc R . .
C5 C 0.7371(2) 0.2281(3) 0.41900(18) 0.0468(9) Uani 1 1 d . . .
H5A H 0.6951 0.2366 0.3804 0.056 Uiso 1 1 calc R . .
H5B H 0.7623 0.1727 0.4123 0.056 Uiso 1 1 calc R . .
C6 C 0.7835(2) 0.3158(3) 0.4291(2) 0.0589(11) Uani 1 1 d . . .
H6A H 0.7965 0.3252 0.3916 0.088 Uiso 1 1 calc R . .
H6B H 0.8254 0.3069 0.4669 0.088 Uiso 1 1 calc R . .
H6C H 0.7583 0.3706 0.4352 0.088 Uiso 1 1 calc R . .
C7 C 0.70490(17) 0.0341(2) 0.46255(15) 0.0361(7) Uani 1 1 d . . .
H7A H 0.6740 -0.0193 0.4612 0.043 Uiso 1 1 calc R . .
H7B H 0.7098 0.0377 0.4203 0.043 Uiso 1 1 calc R . .
C8 C 0.77630(19) 0.0130(3) 0.51292(17) 0.0446(9) Uani 1 1 d . . .
H8A H 0.7718 0.0018 0.5548 0.053 Uiso 1 1 calc R . .
H8B H 0.8073 0.0673 0.5172 0.053 Uiso 1 1 calc R . .
C9 C 0.8078(2) -0.0747(3) 0.4929(2) 0.0569(11) Uani 1 1 d . . .
H9A H 0.8533 -0.0878 0.5251 0.085 Uiso 1 1 calc R . .
H9B H 0.8126 -0.0631 0.4516 0.085 Uiso 1 1 calc R . .
H9C H 0.7773 -0.1285 0.4891 0.085 Uiso 1 1 calc R . .
C10 C 0.65295(18) 0.1203(2) 0.53485(15) 0.0364(7) Uani 1 1 d . . .
H10A H 0.6971 0.1138 0.5713 0.044 Uiso 1 1 calc R . .
H10B H 0.6319 0.1805 0.5400 0.044 Uiso 1 1 calc R . .
C11 C 0.6044(2) 0.0404(3) 0.53835(18) 0.0496(9) Uani 1 1 d . . .
H11A H 0.5618 0.0422 0.4998 0.059 Uiso 1 1 calc R . .
H11B H 0.6275 -0.0203 0.5388 0.059 Uiso 1 1 calc R . .
C12 C 0.5850(3) 0.0481(3) 0.5980(2) 0.0658(13) Uani 1 1 d . . .
H12A H 0.5544 -0.0038 0.5986 0.099 Uiso 1 1 calc R . .
H12B H 0.5612 0.1075 0.5971 0.099 Uiso 1 1 calc R . .
H12C H 0.6270 0.0454 0.6362 0.099 Uiso 1 1 calc R . .
N2 N 0.71249(14) 0.64254(19) 0.31374(12) 0.0346(6) Uani 1 1 d . . .
C13 C 0.68493(18) 0.5483(2) 0.33019(17) 0.0415(8) Uani 1 1 d . . .
H13A H 0.7188 0.4987 0.3317 0.050 Uiso 1 1 calc R . .
H13B H 0.6830 0.5537 0.3735 0.050 Uiso 1 1 calc R . .
C14 C 0.6137(2) 0.5168(3) 0.28450(19) 0.0529(10) Uani 1 1 d . . .
H14A H 0.6140 0.5129 0.2406 0.063 Uiso 1 1 calc R . .
H14B H 0.5784 0.5633 0.2847 0.063 Uiso 1 1 calc R . .
C15 C 0.5951(2) 0.4204(3) 0.3047(2) 0.0516(10) Uani 1 1 d . . .
H15A H 0.5495 0.4012 0.2751 0.077 Uiso 1 1 calc R . .
H15B H 0.5941 0.4245 0.3480 0.077 Uiso 1 1 calc R . .
H15C H 0.6297 0.3743 0.3039 0.077 Uiso 1 1 calc R . .
C16 C 0.78122(18) 0.6642(3) 0.36907(16) 0.0414(8) Uani 1 1 d . . .
H16A H 0.7713 0.6716 0.4088 0.050 Uiso 1 1 calc R . .
H16B H 0.8123 0.6097 0.3749 0.050 Uiso 1 1 calc R . .
C17 C 0.8194(2) 0.7512(3) 0.3601(2) 0.0622(12) Uani 1 1 d . . .
H17A H 0.7910 0.8075 0.3588 0.075 Uiso 1 1 calc R . .
H17B H 0.8268 0.7471 0.3190 0.075 Uiso 1 1 calc R . .
C18 C 0.8897(2) 0.7602(3) 0.4152(3) 0.0807(16) Uani 1 1 d . . .
H18A H 0.9137 0.8163 0.4089 0.121 Uiso 1 1 calc R . .
H18B H 0.9179 0.7049 0.4160 0.121 Uiso 1 1 calc R . .
H18C H 0.8822 0.7652 0.4558 0.121 Uiso 1 1 calc R . .
C19 C 0.72373(19) 0.6341(3) 0.24934(15) 0.0394(8) Uani 1 1 d . . .
H19A H 0.6792 0.6172 0.2158 0.047 Uiso 1 1 calc R . .
H19B H 0.7374 0.6962 0.2382 0.047 Uiso 1 1 calc R . .
C20 C 0.7785(2) 0.5621(3) 0.24853(19) 0.0593(11) Uani 1 1 d . . .
H20A H 0.8239 0.5813 0.2797 0.071 Uiso 1 1 calc R . .
H20B H 0.7666 0.5007 0.2622 0.071 Uiso 1 1 calc R . .
C21 C 0.7844(3) 0.5515(4) 0.1832(2) 0.0778(15) Uani 1 1 d . . .
H21A H 0.8199 0.5048 0.1856 0.117 Uiso 1 1 calc R . .
H21B H 0.7972 0.6117 0.1698 0.117 Uiso 1 1 calc R . .
H21C H 0.7399 0.5311 0.1522 0.117 Uiso 1 1 calc R . .
C22 C 0.65986(19) 0.7227(2) 0.30678(16) 0.0408(8) Uani 1 1 d . . .
H22A H 0.6792 0.7811 0.2963 0.049 Uiso 1 1 calc R . .
H22B H 0.6170 0.7081 0.2703 0.049 Uiso 1 1 calc R . .
C23 C 0.6408(2) 0.7405(3) 0.3663(2) 0.0636(12) Uani 1 1 d . . .
H23A H 0.6282 0.6804 0.3812 0.076 Uiso 1 1 calc R . .
H23B H 0.6815 0.7660 0.4010 0.076 Uiso 1 1 calc R . .
C24 C 0.5804(3) 0.8090(4) 0.3525(2) 0.0772(15) Uani 1 1 d . . .
H24A H 0.5700 0.8187 0.3913 0.116 Uiso 1 1 calc R . .
H24B H 0.5396 0.7832 0.3190 0.116 Uiso 1 1 calc R . .
H24C H 0.5928 0.8688 0.3382 0.116 Uiso 1 1 calc R . .
N3 N 0.96625(15) 0.2594(2) 0.82855(16) 0.0463(7) Uani 1 1 d . A .
C25 C 0.92916(19) 0.3089(3) 0.86841(19) 0.0524(10) Uani 1 1 d . . .
H25A H 0.9134 0.3710 0.8493 0.063 Uiso 1 1 calc R . .
H25B H 0.8875 0.2722 0.8651 0.063 Uiso 1 1 calc R . .
C26 C 0.9723(3) 0.3224(5) 0.9390(2) 0.0854(17) Uani 1 1 d . . .
H26A H 1.0165 0.3531 0.9431 0.102 Uiso 1 1 calc R . .
H26B H 0.9830 0.2606 0.9601 0.102 Uiso 1 1 calc R . .
C27 C 0.9343(3) 0.3820(5) 0.9724(2) 0.0940(19) Uani 1 1 d . . .
H27A H 0.9634 0.3896 1.0174 0.141 Uiso 1 1 calc R . .
H27B H 0.8910 0.3511 0.9693 0.141 Uiso 1 1 calc R . .
H27C H 0.9240 0.4435 0.9519 0.141 Uiso 1 1 calc R . .
C28 C 0.9123(2) 0.2475(3) 0.76017(19) 0.0594(11) Uani 1 1 d . . .
H28A H 0.8696 0.2205 0.7631 0.071 Uiso 0.69(2) 1 calc PR A 1
H28B H 0.9006 0.3101 0.7403 0.071 Uiso 0.69(2) 1 calc PR A 1
H28C H 0.8791 0.3001 0.7510 0.071 Uiso 0.31(2) 1 calc PR A 2
H28D H 0.8862 0.1890 0.7583 0.071 Uiso 0.31(2) 1 calc PR A 2
C29A C 0.9362(5) 0.1861(12) 0.7174(5) 0.075(4) Uani 0.69(2) 1 d P A 1
H29A H 0.9354 0.1200 0.7301 0.090 Uiso 0.69(2) 1 calc PR A 1
H29B H 0.9845 0.2023 0.7230 0.090 Uiso 0.69(2) 1 calc PR A 1
C29B C 0.9489(10) 0.244(2) 0.7009(11) 0.071(7) Uani 0.31(2) 1 d P A 2
H29C H 0.9595 0.3075 0.6893 0.085 Uiso 0.31(2) 1 calc PR A 2
H29D H 0.9914 0.2055 0.7142 0.085 Uiso 0.31(2) 1 calc PR A 2
C30 C 0.8897(3) 0.1979(6) 0.6461(3) 0.135(3) Uani 1 1 d . . .
H30A H 0.9061 0.1564 0.6198 0.202 Uiso 0.69(2) 1 calc PR A 1
H30B H 0.8918 0.2629 0.6331 0.202 Uiso 0.69(2) 1 calc PR A 1
H30C H 0.8419 0.1819 0.6404 0.202 Uiso 0.69(2) 1 calc PR A 1
H30D H 0.9091 0.1572 0.6216 0.202 Uiso 0.31(2) 1 calc PR A 2
H30E H 0.8613 0.2465 0.6181 0.202 Uiso 0.31(2) 1 calc PR A 2
H30F H 0.8611 0.1607 0.6638 0.202 Uiso 0.31(2) 1 calc PR A 2
C31 C 0.9952(2) 0.1638(3) 0.8584(2) 0.0644(12) Uani 1 1 d . . .
H31A H 1.0307 0.1750 0.9011 0.077 Uiso 1 1 calc R A .
H31B H 1.0186 0.1341 0.8318 0.077 Uiso 1 1 calc R . .
C32 C 0.9414(3) 0.0942(4) 0.8658(4) 0.115(2) Uani 1 1 d . A .
H32A H 0.9150 0.0671 0.8234 0.138 Uiso 0.64(4) 1 calc PR B 1
H32B H 0.9084 0.1288 0.8803 0.138 Uiso 0.64(4) 1 calc PR B 1
H32C H 0.8995 0.0917 0.8266 0.138 Uiso 0.36(4) 1 calc PR B 2
H32D H 0.9279 0.1106 0.9026 0.138 Uiso 0.36(4) 1 calc PR B 2
C33A C 0.9744(9) 0.0109(12) 0.9147(17) 0.125(10) Uani 0.64(4) 1 d P A 1
H33A H 0.9374 -0.0294 0.9177 0.187 Uiso 0.64(4) 1 calc PR B 1
H33B H 1.0006 0.0370 0.9569 0.187 Uiso 0.64(4) 1 calc PR B 1
H33C H 1.0054 -0.0258 0.8996 0.187 Uiso 0.64(4) 1 calc PR B 1
C33B C 0.9829(11) -0.0026(13) 0.8775(14) 0.070(6) Uani 0.36(4) 1 d P A 2
H33D H 0.9535 -0.0529 0.8831 0.105 Uiso 0.36(4) 1 calc PR B 2
H33E H 1.0246 0.0024 0.9158 0.105 Uiso 0.36(4) 1 calc PR B 2
H33F H 0.9961 -0.0165 0.8406 0.105 Uiso 0.36(4) 1 calc PR B 2
C34 C 1.0289(2) 0.3169(3) 0.8280(2) 0.0635(12) Uani 1 1 d . . .
H34A H 1.0513 0.2832 0.8022 0.076 Uiso 1 1 calc R A .
H34B H 1.0627 0.3207 0.8722 0.076 Uiso 1 1 calc R . .
C35 C 1.0110(4) 0.4198(5) 0.8008(3) 0.104(2) Uani 1 1 d . A .
H35A H 0.9635 0.4203 0.7686 0.125 Uiso 0.510(10) 1 calc PR C 1
H35B H 1.0430 0.4374 0.7788 0.125 Uiso 0.510(10) 1 calc PR C 1
H35C H 0.9668 0.4411 0.8037 0.125 Uiso 0.490(10) 1 calc PR C 2
H35D H 1.0480 0.4639 0.8248 0.125 Uiso 0.490(10) 1 calc PR C 2
C36A C 1.0162(6) 0.4975(7) 0.8550(6) 0.101(5) Uani 0.510(10) 1 d P A 1
H36A H 1.0033 0.5589 0.8348 0.152 Uiso 0.510(10) 1 calc PR C 1
H36B H 1.0637 0.4999 0.8858 0.152 Uiso 0.510(10) 1 calc PR C 1
H36C H 0.9847 0.4806 0.8770 0.152 Uiso 0.510(10) 1 calc PR C 1
C36B C 1.0054(10) 0.4137(12) 0.7297(9) 0.174(10) Uani 0.490(10) 1 d P A 2
H36D H 0.9934 0.4752 0.7096 0.261 Uiso 0.490(10) 1 calc PR C 2
H36E H 0.9694 0.3684 0.7070 0.261 Uiso 0.490(10) 1 calc PR C 2
H36F H 1.0498 0.3934 0.7278 0.261 Uiso 0.490(10) 1 calc PR C 2
H1 H 0.589(2) 0.657(3) 0.487(2) 0.060(14) Uiso 1 1 d . D 2
H2 H 0.5468(18) 0.535(2) 0.5618(16) 0.030(10) Uiso 1 1 d . E 2
H3 H 0.5123(17) 0.441(2) 0.6416(15) 0.019(9) Uiso 1 1 d . F 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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 '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
OF2 OC1 H1 13(3) 3_666 . ?
OF1 OB1 H2 21(3) 3_666 . ?
OF2 OB1 H2 40(3) 3_666 . ?
OF1 OC4 H3 19(3) 3_666 . ?
V1A OB1 H2 120(3) . . ?
V3B OB1 H2 110(3) . . ?
V3A OB1 H2 118(3) . . ?
V2B' OC4 H3 117(3) . . ?
V3B OC4 H3 112(3) . . ?
V2A OC1 H1 125(3) . . ?
V3A OC1 H1 112(3) . . ?
OG2' V2B' OD1' 104.83(11) . . ?
OG2' V2B' OC2' 103.24(11) . . ?
OD1' V2B' OC2' 93.30(10) . . ?
OG2' V2B' OC4 98.99(11) . . ?
OD1' V2B' OC4 88.03(10) . . ?
OC2' V2B' OC4 156.57(9) . . ?
OG2' V2B' OE2' 99.52(10) . . ?
OD1' V2B' OE2' 155.01(9) . . ?
OC2' V2B' OE2' 86.47(9) . . ?
OC4 V2B' OE2' 82.64(9) . . ?
OG2' V2B' OA1' 171.84(9) . . ?
OD1' V2B' OA1' 81.75(8) . . ?
OC2' V2B' OA1' 80.89(8) . . ?
OC4 V2B' OA1' 76.15(8) . . ?
OE2' V2B' OA1' 73.53(7) . . ?
OG2' V2B' V1A 130.39(8) . . ?
OD1' V2B' V1A 124.67(7) . . ?
OC2' V2B' V1A 78.90(7) . . ?
OC4 V2B' V1A 81.13(7) . . ?
OE2' V2B' V1A 30.93(5) . . ?
OA1' V2B' V1A 42.94(5) . . ?
OG2' V2B' V2A' 137.36(8) . . ?
OD1' V2B' V2A' 32.56(7) . . ?
OC2' V2B' V2A' 83.75(7) . . ?
OC4 V2B' V2A' 84.92(7) . . ?
OE2' V2B' V2A' 123.03(6) . . ?
OA1' V2B' V2A' 49.52(5) . . ?
V1A V2B' V2A' 92.239(19) . . ?
OG2' V2B' V3A' 135.55(9) . . ?
OD1' V2B' V3A' 83.43(7) . . ?
OC2' V2B' V3A' 32.33(6) . . ?
OC4 V2B' V3A' 125.17(7) . . ?
OE2' V2B' V3A' 83.14(6) . . ?
OA1' V2B' V3A' 49.04(5) . . ?
V1A V2B' V3A' 61.170(17) . . ?
V2A' V2B' V3A' 60.461(17) . . ?
OE2' V1A OE1 106.94(10) . . ?
OE2' V1A OB2' 100.48(9) . . ?
OE1 V1A OB2' 100.01(10) . . ?
OE2' V1A OB1 92.90(9) . . ?
OE1 V1A OB1 93.34(9) . . ?
OB2' V1A OB1 157.37(9) . . ?
OE2' V1A OA1 163.72(9) . . ?
OE1 V1A OA1 87.10(9) . . ?
OB2' V1A OA1 84.70(8) . . ?
OB1 V1A OA1 77.77(8) . . ?
OE2' V1A OA1' 86.81(9) . . ?
OE1 V1A OA1' 164.16(9) . . ?
OB2' V1A OA1' 84.75(8) . . ?
OB1 V1A OA1' 77.81(8) . . ?
OA1 V1A OA1' 78.25(8) . . ?
OE2' V1A V2B' 38.38(7) . . ?
OE1 V1A V2B' 145.32(7) . . ?
OB2' V1A V2B' 89.87(6) . . ?
OB1 V1A V2B' 89.42(6) . . ?
OA1 V1A V2B' 127.12(6) . . ?
OA1' V1A V2B' 48.87(5) . . ?
OE2' V1A V2A 145.06(7) . . ?
OE1 V1A V2A 38.12(7) . . ?
OB2' V1A V2A 89.27(6) . . ?
OB1 V1A V2A 90.09(6) . . ?
OA1 V1A V2A 49.47(5) . . ?
OA1' V1A V2A 127.72(6) . . ?
V2B' V1A V2A 176.56(2) . . ?
OG1 V2A OC3' 104.31(12) . . ?
OG1 V2A OD1 104.70(12) . . ?
OC3' V2A OD1 93.55(11) . . ?
OG1 V2A OC1 99.74(12) . . ?
OC3' V2A OC1 154.97(10) . . ?
OD1 V2A OC1 86.90(10) . . ?
OG1 V2A OE1 99.82(11) . . ?
OC3' V2A OE1 86.89(9) . . ?
OD1 V2A OE1 154.54(9) . . ?
OC1 V2A OE1 82.27(9) . . ?
OG1 V2A OA1 171.63(11) . . ?
OC3' V2A OA1 80.47(8) . . ?
OD1 V2A OA1 81.61(9) . . ?
OC1 V2A OA1 74.83(8) . . ?
OE1 V2A OA1 73.35(7) . . ?
OG1 V2A V1A 130.71(10) . . ?
OC3' V2A V1A 78.77(7) . . ?
OD1 V2A V1A 124.40(7) . . ?
OC1 V2A V1A 80.37(6) . . ?
OE1 V2A V1A 30.93(6) . . ?
OA1 V2A V1A 42.80(5) . . ?
OG1 V2A V2B 137.15(10) . . ?
OC3' V2A V2B 83.36(8) . . ?
OD1 V2A V2B 32.49(7) . . ?
OC1 V2A V2B 83.72(7) . . ?
OE1 V2A V2B 122.86(6) . . ?
OA1 V2A V2B 49.51(5) . . ?
V1A V2A V2B 92.10(2) . . ?
OG1 V2A V3B' 136.37(10) . . ?
OC3' V2A V3B' 32.09(7) . . ?
OD1 V2A V3B' 83.42(7) . . ?
OC1 V2A V3B' 123.69(7) . . ?
OE1 V2A V3B' 83.58(6) . . ?
OA1 V2A V3B' 48.90(5) . . ?
V1A V2A V3B' 61.291(17) . . ?
V2B V2A V3B' 60.141(18) . . ?
OG2 V2B OD1 103.71(12) . . ?
OG2 V2B OC4' 103.91(12) . . ?
OD1 V2B OC4' 93.64(11) . . ?
OG2 V2B OC2 100.41(12) . . ?
OD1 V2B OC2 88.35(10) . . ?
OC4' V2B OC2 154.36(9) . . ?
OG2 V2B OE2 102.18(11) . . ?
OD1 V2B OE2 153.40(9) . . ?
OC4' V2B OE2 85.97(9) . . ?
OC2 V2B OE2 81.07(9) . . ?
OG2 V2B OA1 173.63(12) . . ?
OD1 V2B OA1 80.79(8) . . ?
OC4' V2B OA1 80.08(8) . . ?
OC2 V2B OA1 75.00(8) . . ?
OE2 V2B OA1 72.93(7) . . ?
OG2 V2B V2A 136.29(10) . . ?
OD1 V2B V2A 32.65(7) . . ?
OC4' V2B V2A 83.19(7) . . ?
OC2 V2B V2A 84.85(7) . . ?
OE2 V2B V2A 121.44(6) . . ?
OA1 V2B V2A 48.53(5) . . ?
OG2 V2B V1A' 132.54(10) . . ?
OD1 V2B V1A' 123.54(7) . . ?
OC4' V2B V1A' 79.18(7) . . ?
OC2 V2B V1A' 78.46(6) . . ?
OE2 V2B V1A' 30.37(6) . . ?
OA1 V2B V1A' 42.75(5) . . ?
V2A V2B V1A' 91.14(2) . . ?
OG2 V2B V3B' 135.44(10) . . ?
OD1 V2B V3B' 83.75(8) . . ?
OC4' V2B V3B' 31.58(7) . . ?
OC2 V2B V3B' 123.90(6) . . ?
OE2 V2B V3B' 82.13(6) . . ?
OA1 V2B V3B' 48.90(5) . . ?
V2A V2B V3B' 60.365(18) . . ?
V1A' V2B V3B' 61.376(17) . . ?
OG2 V2B V3A 130.15(10) . . ?
OD1 V2B V3A 81.61(7) . . ?
OC4' V2B V3A 125.44(7) . . ?
OC2 V2B V3A 29.74(6) . . ?
OE2 V2B V3A 77.11(6) . . ?
OA1 V2B V3A 45.41(5) . . ?
V2A V2B V3A 64.082(18) . . ?
V1A' V2B V3A 60.427(16) . . ?
V3B' V2B V3A 94.27(2) . . ?
OE2 V1A' OE1' 108.19(10) . . ?
OE2 V1A' OB1' 98.52(10) . . ?
OE1' V1A' OB1' 98.17(10) . . ?
OE2 V1A' OB2 95.07(9) . . ?
OE1' V1A' OB2 95.02(9) . . ?
OB1' V1A' OB2 157.04(8) . . ?
OE2 V1A' OA1 87.37(9) . . ?
OE1' V1A' OA1 163.95(9) . . ?
OB1' V1A' OA1 82.92(8) . . ?
OB2 V1A' OA1 79.30(8) . . ?
OE2 V1A' OA1' 164.47(9) . . ?
OE1' V1A' OA1' 86.86(9) . . ?
OB1' V1A' OA1' 82.60(8) . . ?
OB2 V1A' OA1' 79.44(8) . . ?
OA1 V1A' OA1' 77.37(7) . . ?
OE2 V1A' V2A' 145.46(8) . . ?
OE1' V1A' V2A' 37.30(7) . . ?
OB1' V1A' V2A' 88.22(6) . . ?
OB2 V1A' V2A' 91.02(6) . . ?
OA1 V1A' V2A' 127.16(6) . . ?
OA1' V1A' V2A' 49.81(5) . . ?
OE2 V1A' V2B 37.69(7) . . ?
OE1' V1A' V2B 145.85(7) . . ?
OB1' V1A' V2B 88.67(6) . . ?
OB2 V1A' V2B 90.89(6) . . ?
OA1 V1A' V2B 49.92(5) . . ?
OA1' V1A' V2B 127.27(6) . . ?
V2A' V1A' V2B 176.04(2) . . ?
OG1' V2A' OC1' 103.15(12) . . ?
OG1' V2A' OD1' 105.81(11) . . ?
OC1' V2A' OD1' 93.08(10) . . ?
OG1' V2A' OC3 101.55(11) . . ?
OC1' V2A' OC3 154.01(9) . . ?
OD1' V2A' OC3 87.89(9) . . ?
OG1' V2A' OE1' 100.49(11) . . ?
OC1' V2A' OE1' 86.66(9) . . ?
OD1' V2A' OE1' 153.02(9) . . ?
OC3 V2A' OE1' 81.00(9) . . ?
OG1' V2A' OA1' 173.01(11) . . ?
OC1' V2A' OA1' 79.85(8) . . ?
OD1' V2A' OA1' 80.17(8) . . ?
OC3 V2A' OA1' 74.73(8) . . ?
OE1' V2A' OA1' 73.23(7) . . ?
OG1' V2A' V2B' 138.20(9) . . ?
OC1' V2A' V2B' 83.05(7) . . ?
OD1' V2A' V2B' 32.47(7) . . ?
OC3 V2A' V2B' 83.97(6) . . ?
OE1' V2A' V2B' 121.24(6) . . ?
OA1' V2A' V2B' 48.02(5) . . ?
OG1' V2A' V1A' 130.78(9) . . ?
OC1' V2A' V1A' 79.51(7) . . ?
OD1' V2A' V1A' 123.26(7) . . ?
OC3 V2A' V1A' 78.31(6) . . ?
OE1' V2A' V1A' 30.32(6) . . ?
OA1' V2A' V1A' 43.10(5) . . ?
V2B' V2A' V1A' 91.013(19) . . ?
OG1' V2A' V3A' 134.82(10) . . ?
OC1' V2A' V3A' 31.69(6) . . ?
OD1' V2A' V3A' 82.84(7) . . ?
OC3 V2A' V3A' 123.31(6) . . ?
OE1' V2A' V3A' 82.92(6) . . ?
OA1' V2A' V3A' 48.58(5) . . ?
V2B' V2A' V3A' 59.881(18) . . ?
V1A' V2A' V3A' 61.874(17) . . ?
OF1' V3A' OC2' 103.66(11) . . ?
OF1' V3A' OC1' 102.95(11) . . ?
OC2' V3A' OC1' 93.52(10) . . ?
OF1' V3A' OB2' 101.29(11) . . ?
OC2' V3A' OB2' 90.14(9) . . ?
OC1' V3A' OB2' 153.85(9) . . ?
OF1' V3A' OB1' 101.21(11) . . ?
OC2' V3A' OB1' 153.52(9) . . ?
OC1' V3A' OB1' 89.66(9) . . ?
OB2' V3A' OB1' 76.11(8) . . ?
OF1' V3A' OA1' 175.03(11) . . ?
OC2' V3A' OA1' 79.98(8) . . ?
OC1' V3A' OA1' 80.02(8) . . ?
OB2' V3A' OA1' 75.14(7) . . ?
OB1' V3A' OA1' 74.70(7) . . ?
OF1' V3A' V3B' 89.99(9) . . ?
OC2' V3A' V3B' 130.95(7) . . ?
OC1' V3A' V3B' 129.42(7) . . ?
OB2' V3A' V3B' 40.81(6) . . ?
OB1' V3A' V3B' 39.76(6) . . ?
OA1' V3A' V3B' 85.06(5) . . ?
OF1' V3A' V2B' 135.98(9) . . ?
OC2' V3A' V2B' 32.51(7) . . ?
OC1' V3A' V2B' 82.67(7) . . ?
OB2' V3A' V2B' 86.70(6) . . ?
OB1' V3A' V2B' 122.63(6) . . ?
OA1' V3A' V2B' 47.95(5) . . ?
V3B' V3A' V2B' 120.28(2) . . ?
OF1' V3A' V2A' 134.30(9) . . ?
OC2' V3A' V2A' 83.14(7) . . ?
OC1' V3A' V2A' 31.47(7) . . ?
OB2' V3A' V2A' 124.08(6) . . ?
OB1' V3A' V2A' 86.03(6) . . ?
OA1' V3A' V2A' 48.98(5) . . ?
V3B' V3A' V2A' 119.73(2) . . ?
V2B' V3A' V2A' 59.658(17) . . ?
OF2' V3B' OC4' 103.18(12) . . ?
OF2' V3B' OC3' 102.85(12) . . ?
OC4' V3B' OC3' 92.89(10) . . ?
OF2' V3B' OB1' 102.75(11) . . ?
OC4' V3B' OB1' 91.06(9) . . ?
OC3' V3B' OB1' 152.45(9) . . ?
OF2' V3B' OB2' 101.57(11) . . ?
OC4' V3B' OB2' 154.24(9) . . ?
OC3' V3B' OB2' 88.46(9) . . ?
OB1' V3B' OB2' 76.58(8) . . ?
OF2' V3B' OA1 175.81(11) . . ?
OC4' V3B' OA1 80.43(8) . . ?
OC3' V3B' OA1 78.91(8) . . ?
OB1' V3B' OA1 74.89(8) . . ?
OB2' V3B' OA1 74.59(7) . . ?
OF2' V3B' V3A' 91.09(9) . . ?
OC4' V3B' V3A' 131.53(8) . . ?
OC3' V3B' V3A' 129.07(7) . . ?
OB1' V3B' V3A' 40.47(6) . . ?
OB2' V3B' V3A' 40.61(6) . . ?
OA1 V3B' V3A' 84.89(5) . . ?
OF2' V3B' V2B 134.70(9) . . ?
OC4' V3B' V2B 31.75(7) . . ?
OC3' V3B' V2B 82.16(7) . . ?
OB1' V3B' V2B 87.05(6) . . ?
OB2' V3B' V2B 123.67(6) . . ?
OA1 V3B' V2B 49.09(5) . . ?
V3A' V3B' V2B 120.83(2) . . ?
OF2' V3B' V2A 133.98(10) . . ?
OC4' V3B' V2A 82.52(7) . . ?
OC3' V3B' V2A 31.30(7) . . ?
OB1' V3B' V2A 122.96(6) . . ?
OB2' V3B' V2A 85.45(6) . . ?
OA1 V3B' V2A 48.11(5) . . ?
V3A' V3B' V2A 119.37(2) . . ?
V2B V3B' V2A 59.494(18) . . ?
OF2 V3B OC3 105.98(11) . . ?
OF2 V3B OB2 101.10(10) . . ?
OC3 V3B OB2 97.31(9) . . ?
OF2 V3B OC4 100.03(11) . . ?
OC3 V3B OC4 94.68(10) . . ?
OB2 V3B OC4 151.74(9) . . ?
OF2 V3B OB1 97.24(10) . . ?
OC3 V3B OB1 156.62(10) . . ?
OB2 V3B OB1 75.22(8) . . ?
OC4 V3B OB1 83.70(9) . . ?
OF2 V3B OA1' 170.44(10) . . ?
OC3 V3B OA1' 83.58(9) . . ?
OB2 V3B OA1' 77.36(8) . . ?
OC4 V3B OA1' 78.68(8) . . ?
OB1 V3B OA1' 73.21(7) . . ?
OF1 V3A OC2 106.27(11) . . ?
OF1 V3A OB2 101.88(11) . . ?
OC2 V3A OB2 97.31(10) . . ?
OF1 V3A OC1 99.25(11) . . ?
OC2 V3A OC1 94.20(11) . . ?
OB2 V3A OC1 151.98(9) . . ?
OF1 V3A OB1 95.72(10) . . ?
OC2 V3A OB1 157.90(9) . . ?
OB2 V3A OB1 75.64(8) . . ?
OC1 V3A OB1 84.16(9) . . ?
OF1 V3A OA1 169.20(10) . . ?
OC2 V3A OA1 84.45(9) . . ?
OB2 V3A OA1 77.48(8) . . ?
OC1 V3A OA1 78.32(9) . . ?
OB1 V3A OA1 73.62(8) . . ?
OF1 V3A V2B 141.49(8) . . ?
OC2 V3A V2B 35.54(7) . . ?
OB2 V3A V2B 91.19(6) . . ?
OC1 V3A V2B 83.49(7) . . ?
OB1 V3A V2B 122.70(6) . . ?
OA1 V3A V2B 49.09(5) . . ?
V1A OE2' V2B' 110.69(10) . . ?
V1A OE1 V2A 110.94(10) . . ?
V2B OD1 V2A 114.86(11) . . ?
V1A' OE2 V2B 111.95(11) . . ?
V1A' OE1' V2A' 112.38(10) . . ?
V2B' OD1' V2A' 114.97(11) . . ?
V3A' OC2' V2B' 115.16(11) . . ?
V1A OB2' V3A' 107.97(10) . . ?
V1A OB2' V3B' 108.51(9) . . ?
V3A' OB2' V3B' 98.58(9) . . ?
V2A OC3' V3B' 116.61(12) . . ?
V3B' OC4' V2B 116.67(11) . . ?
V1A' OB1' V3B' 109.03(10) . . ?
V1A' OB1' V3A' 109.07(9) . . ?
V3B' OB1' V3A' 99.77(9) . . ?
V2A' OC1' V3A' 116.84(11) . . ?
V3B OC4 V2B' 111.09(11) . . ?
V1A OB1 V3A 105.37(9) . . ?
V1A OB1 V3B 105.80(9) . . ?
V3A OB1 V3B 94.15(8) . . ?
V3A OC1 V2A 112.53(11) . . ?
V3A OC2 V2B 114.72(11) . . ?
V3A OB2 V3B 108.61(9) . . ?
V3A OB2 V1A' 106.13(10) . . ?
V3B OB2 V1A' 106.39(9) . . ?
V3B OC3 V2A' 115.97(11) . . ?
V1A OA1' V1A' 101.54(8) . . ?
V1A OA1' V3B 101.91(8) . . ?
V1A' OA1' V3B 92.02(7) . . ?
V1A OA1' V2B' 88.19(7) . . ?
V1A' OA1' V2B' 168.51(10) . . ?
V3B OA1' V2B' 91.91(7) . . ?
V1A OA1' V3A' 89.52(7) . . ?
V1A' OA1' V3A' 90.91(7) . . ?
V3B OA1' V3A' 167.38(9) . . ?
V2B' OA1' V3A' 83.01(6) . . ?
V1A OA1' V2A' 168.33(10) . . ?
V1A' OA1' V2A' 87.10(7) . . ?
V3B OA1' V2A' 85.45(7) . . ?
V2B' OA1' V2A' 82.46(6) . . ?
V3A' OA1' V2A' 82.44(6) . . ?
V1A OA1 V1A' 102.16(8) . . ?
V1A OA1 V3A 101.85(8) . . ?
V1A' OA1 V3A 92.39(8) . . ?
V1A OA1 V2A 87.74(7) . . ?
V1A' OA1 V2A 167.92(10) . . ?
V3A OA1 V2A 92.32(7) . . ?
V1A OA1 V3B' 89.94(7) . . ?
V1A' OA1 V3B' 90.04(7) . . ?
V3A OA1 V3B' 167.15(10) . . ?
V2A OA1 V3B' 82.98(7) . . ?
V1A OA1 V2B 167.61(10) . . ?
V1A' OA1 V2B 87.33(7) . . ?
V3A OA1 V2B 85.50(7) . . ?
V2A OA1 V2B 81.96(6) . . ?
V3B' OA1 V2B 82.01(6) . . ?
C1 N1 C7 106.0(2) . . ?
C1 N1 C10 111.5(2) . . ?
C7 N1 C10 111.3(2) . . ?
C1 N1 C4 109.7(2) . . ?
C7 N1 C4 111.2(2) . . ?
C10 N1 C4 107.2(2) . . ?
N1 C1 C2 116.5(3) . . ?
C3 C2 C1 108.1(3) . . ?
C5 C4 N1 114.6(3) . . ?
C4 C5 C6 110.4(3) . . ?
C8 C7 N1 116.4(3) . . ?
C7 C8 C9 109.8(3) . . ?
C11 C10 N1 115.5(3) . . ?
C12 C11 C10 111.8(3) . . ?
C16 N2 C19 111.2(3) . . ?
C16 N2 C22 110.1(3) . . ?
C19 N2 C22 107.4(2) . . ?
C16 N2 C13 107.0(2) . . ?
C19 N2 C13 110.2(3) . . ?
C22 N2 C13 111.0(3) . . ?
C14 C13 N2 116.3(3) . . ?
C13 C14 C15 110.4(3) . . ?
C17 C16 N2 115.4(3) . . ?
C16 C17 C18 110.3(4) . . ?
C20 C19 N2 114.9(3) . . ?
C21 C20 C19 113.1(3) . . ?
C23 C22 N2 115.0(3) . . ?
C24 C23 C22 111.9(3) . . ?
C34 N3 C25 110.8(3) . . ?
C34 N3 C31 106.2(3) . . ?
C25 N3 C31 110.5(3) . . ?
C34 N3 C28 111.2(3) . . ?
C25 N3 C28 106.9(3) . . ?
C31 N3 C28 111.3(3) . . ?
C26 C25 N3 115.6(3) . . ?
C25 C26 C27 111.6(4) . . ?
C29A C28 N3 114.1(4) . . ?
C29A C28 C29B 34.0(6) . . ?
N3 C28 C29B 113.5(7) . . ?
C28 C29A C30 111.6(7) . . ?
C30 C29B C28 100.4(16) . . ?
C29B C30 C29A 36.9(9) . . ?
N3 C31 C32 115.7(3) . . ?
C31 C32 C33A 113.9(7) . . ?
C31 C32 C33B 102.0(10) . . ?
C33A C32 C33B 34.0(8) . . ?
N3 C34 C35 114.7(4) . . ?
C36B C35 C34 105.3(8) . . ?
C36B C35 C36A 140.0(9) . . ?
C34 C35 C36A 113.7(6) . . ?
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
V2B' OG2' 1.589(2) . ?
V2B' OD1' 1.821(2) . ?
V2B' OC2' 1.830(2) . ?
V2B' OC4 2.009(2) . ?
V2B' OE2' 2.030(2) . ?
V2B' OA1' 2.3053(19) . ?
V2B' V1A 3.0591(7) . ?
V2B' V2A' 3.0744(7) . ?
V2B' V3A' 3.0814(8) . ?
V1A OE2' 1.6806(19) . ?
V1A OE1 1.684(2) . ?
V1A OB2' 1.8597(19) . ?
V1A OB1 2.077(2) . ?
V1A OA1 2.0807(19) . ?
V1A OA1' 2.0851(19) . ?
V1A V2A 3.0601(7) . ?
V2A OG1 1.592(2) . ?
V2A OC3' 1.803(2) . ?
V2A OD1 1.829(2) . ?
V2A OC1 2.003(2) . ?
V2A OE1 2.023(2) . ?
V2A OA1 2.328(2) . ?
V2A V2B 3.0758(8) . ?
V2A V3B' 3.1030(8) . ?
V2B OG2 1.593(2) . ?
V2B OD1 1.821(2) . ?
V2B OC4' 1.823(2) . ?
V2B OC2 1.994(2) . ?
V2B OE2 2.033(2) . ?
V2B OA1 2.363(2) . ?
V2B V1A' 3.0843(7) . ?
V2B V3B' 3.0961(8) . ?
V2B V3A 3.1164(8) . ?
V1A' OE2 1.681(2) . ?
V1A' OE1' 1.684(2) . ?
V1A' OB1' 1.900(2) . ?
V1A' OB2 1.985(2) . ?
V1A' OA1 2.096(2) . ?
V1A' OA1' 2.1098(19) . ?
V1A' V2A' 3.0840(7) . ?
V2A' OG1' 1.596(2) . ?
V2A' OC1' 1.813(2) . ?
V2A' OD1' 1.825(2) . ?
V2A' OC3 1.987(2) . ?
V2A' OE1' 2.021(2) . ?
V2A' OA1' 2.3588(19) . ?
V2A' V3A' 3.0993(8) . ?
V3A' OF1' 1.592(2) . ?
V3A' OC2' 1.821(2) . ?
V3A' OC1' 1.825(2) . ?
V3A' OB2' 2.002(2) . ?
V3A' OB1' 2.002(2) . ?
V3A' OA1' 2.3445(19) . ?
V3A' V3B' 3.0406(8) . ?
V3B' OF2' 1.596(2) . ?
V3B' OC4' 1.815(2) . ?
V3B' OC3' 1.844(2) . ?
V3B' OB1' 1.973(2) . ?
V3B' OB2' 2.010(2) . ?
V3B' OA1 2.356(2) . ?
V3B OF2 1.613(2) . ?
V3B OC3 1.691(2) . ?
V3B OB2 1.928(2) . ?
V3B OC4 1.956(2) . ?
V3B OB1 2.139(2) . ?
V3B OA1' 2.2430(19) . ?
V3A OF1 1.619(2) . ?
V3A OC2 1.702(2) . ?
V3A OB2 1.919(2) . ?
V3A OC1 1.947(2) . ?
V3A OB1 2.128(2) . ?
V3A OA1 2.226(2) . ?
N1 C1 1.508(4) . ?
N1 C7 1.517(4) . ?
N1 C10 1.523(4) . ?
N1 C4 1.528(4) . ?
C1 C2 1.516(5) . ?
C2 C3 1.515(5) . ?
C4 C5 1.512(5) . ?
C5 C6 1.515(5) . ?
C7 C8 1.505(4) . ?
C8 C9 1.521(5) . ?
C10 C11 1.511(5) . ?
C11 C12 1.502(5) . ?
N2 C16 1.518(4) . ?
N2 C19 1.518(4) . ?
N2 C22 1.520(4) . ?
N2 C13 1.527(4) . ?
C13 C14 1.501(5) . ?
C14 C15 1.512(5) . ?
C16 C17 1.495(5) . ?
C17 C18 1.512(5) . ?
C19 C20 1.506(5) . ?
C20 C21 1.491(5) . ?
C22 C23 1.513(5) . ?
C23 C24 1.500(6) . ?
N3 C34 1.509(5) . ?
N3 C25 1.513(5) . ?
N3 C31 1.514(5) . ?
N3 C28 1.519(5) . ?
C25 C26 1.496(5) . ?
C26 C27 1.496(6) . ?
C28 C29A 1.478(8) . ?
C28 C29B 1.72(3) . ?
C29A C30 1.523(11) . ?
C29B C30 1.51(2) . ?
C31 C32 1.515(7) . ?
C32 C33A 1.566(16) . ?
C32 C33B 1.568(19) . ?
C34 C35 1.554(7) . ?
C35 C36B 1.528(17) . ?
C35 C36A 1.589(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
OC1 H1 OF2 2_666 0.75(4) 2.06(4) 2.787(3) 162(4) ?
OB1 H2 OF1 2_666 0.71(3) 2.24(3) 2.893(3) 153(4) ?
OC4 H3 OF1 2_666 0.67(3) 2.34(3) 2.961(3) 155(4) ?
