#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/03/7010334.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_7010334
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         '(C16 H36 N +)3, (H3 V10 O28 3-)'
_chemical_formula_sum            'C48 H111 N3 O28 V10'
_chemical_formula_weight         1687.80
_chemical_name_common
;
 Tris(tetra-n-butylammonium) trihydrogendecavanadate
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.38(1)
_cell_angle_beta                 96.48(1)
_cell_angle_gamma                107.26(1)
_cell_formula_units_Z            2
_cell_length_a                   15.968(2)
_cell_length_b                   18.677(2)
_cell_length_c                   12.785(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.03
_cell_measurement_theta_min      14.92
_cell_volume                     3611.3(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku AFC7S'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17185
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        17.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'de Meulenaar & Tompa (1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16587
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1828P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                8020
_reflns_number_total             16587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008128k.txt
_cod_data_source_block           TBAh
_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_cell_volume        3611.1(8)
_cod_database_code               7010334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V2B' V 0.27385(7) 0.60329(6) 0.39635(8) 0.0447(3) Uani 1 1 d . . .
V1A V 0.46964(6) 0.62195(4) 0.46805(6) 0.0290(2) Uani 1 1 d . . .
V2A V 0.66402(6) 0.64832(5) 0.54582(8) 0.0402(2) Uani 1 1 d . . .
V2B V 0.66677(7) 0.76743(6) 0.71531(9) 0.0497(3) Uani 1 1 d . . .
V1A' V 0.46807(6) 0.74821(5) 0.64721(7) 0.0347(2) Uani 1 1 d . . .
V2A' V 0.27174(7) 0.72354(6) 0.56440(9) 0.0458(3) Uani 1 1 d . . .
V3A' V 0.40979(6) 0.76231(5) 0.40632(7) 0.0376(2) Uani 1 1 d . . .
V3B' V 0.60445(6) 0.78486(5) 0.48091(8) 0.0402(2) Uani 1 1 d . . .
V3B V 0.32905(6) 0.58997(5) 0.65131(8) 0.0406(2) Uani 1 1 d . . .
V3A V 0.52939(7) 0.61155(5) 0.72585(7) 0.0391(2) Uani 1 1 d . . .
OG2' O 0.2026(3) 0.5476(3) 0.3096(4) 0.0663(13) Uani 1 1 d . . .
OG1 O 0.7313(3) 0.6051(2) 0.5112(4) 0.0526(11) Uani 1 1 d . . .
OG2 O 0.7380(4) 0.8214(3) 0.8024(4) 0.0803(16) Uani 1 1 d . . .
OG1' O 0.2010(3) 0.7628(3) 0.5975(4) 0.0634(13) Uani 1 1 d . . .
OF1' O 0.4375(3) 0.8246(2) 0.3212(3) 0.0543(11) Uani 1 1 d . . .
OF2' O 0.6314(3) 0.8465(2) 0.3962(4) 0.0572(12) Uani 1 1 d . . .
OF2 O 0.3007(3) 0.5253(2) 0.7315(4) 0.0603(12) Uani 1 1 d . . .
OF1 O 0.5025(3) 0.5458(2) 0.8060(3) 0.0548(11) Uani 1 1 d . . .
OE2' O 0.3809(2) 0.56703(19) 0.3872(3) 0.0376(8) Uani 1 1 d . . .
OE1 O 0.5529(2) 0.58574(19) 0.4518(3) 0.0361(8) Uani 1 1 d . . .
OD1 O 0.7266(3) 0.7124(2) 0.6577(4) 0.0523(11) Uani 1 1 d . . .
OE2 O 0.5561(3) 0.7963(2) 0.7339(3) 0.0445(9) Uani 1 1 d . . .
OE1' O 0.3815(3) 0.7776(2) 0.6679(3) 0.0441(9) Uani 1 1 d . . .
OD1' O 0.2098(3) 0.6545(2) 0.4619(4) 0.0520(10) Uani 1 1 d . . .
OC2' O 0.3272(3) 0.6830(2) 0.3258(3) 0.0444(9) Uani 1 1 d . . .
OB2' O 0.5008(2) 0.70709(18) 0.3952(3) 0.0317(7) Uani 1 1 d . . .
OC3' O 0.6726(3) 0.7215(2) 0.4570(3) 0.0474(10) Uani 1 1 d . . .
OC4' O 0.6733(3) 0.8280(2) 0.6002(3) 0.0477(10) Uani 1 1 d . . .
OB1' O 0.5010(2) 0.80481(19) 0.5269(3) 0.0352(8) Uani 1 1 d . . .
OC1' O 0.3277(3) 0.7892(2) 0.4689(3) 0.0427(9) Uani 1 1 d . . .
OC4 O 0.2605(3) 0.5391(3) 0.5205(4) 0.0488(11) Uani 1 1 d . . .
OB1 O 0.4345(3) 0.5581(2) 0.5970(3) 0.0351(9) Uani 1 1 d . . .
OC1 O 0.6106(3) 0.5776(2) 0.6530(3) 0.0409(9) Uani 1 1 d . . .
OC2 O 0.6104(3) 0.6846(2) 0.7970(3) 0.0518(11) Uani 1 1 d . . .
OB2 O 0.4360(3) 0.6575(2) 0.7269(3) 0.0387(9) Uani 1 1 d . . .
OC3 O 0.2618(3) 0.6461(2) 0.6651(3) 0.0508(10) Uani 1 1 d . . .
OA1' O 0.3843(2) 0.67146(18) 0.5298(3) 0.0323(8) Uani 1 1 d . . .
OA1 O 0.5535(2) 0.68866(18) 0.5929(3) 0.0335(8) Uani 1 1 d . . .
N1 N 0.9732(4) 0.6786(4) 0.6969(6) 0.0763(19) Uani 1 1 d . . .
C1 C 1.0553(5) 0.6683(5) 0.7571(7) 0.076(2) Uani 1 1 d . . .
H1A H 1.0813 0.7107 0.8079 0.092 Uiso 1 1 calc R . .
H1B H 1.0977 0.6693 0.7080 0.092 Uiso 1 1 calc R . .
C2 C 1.0413(6) 0.5962(6) 0.8156(8) 0.101(3) Uani 1 1 d . . .
H2A H 1.0016 0.5960 0.8677 0.121 Uiso 1 1 calc R . .
H2B H 1.0134 0.5535 0.7659 0.121 Uiso 1 1 calc R . .
C3 C 1.1257(6) 0.5875(6) 0.8697(9) 0.106(3) Uani 1 1 d . . .
H3A H 1.1632 0.5840 0.8163 0.127 Uiso 1 1 calc R . .
H3B H 1.1559 0.6327 0.9142 0.127 Uiso 1 1 calc R . .
C4 C 1.1163(8) 0.5218(8) 0.9353(11) 0.146(5) Uani 1 1 d . . .
H4A H 1.1737 0.5213 0.9665 0.220 Uiso 1 1 calc R . .
H4B H 1.0884 0.4765 0.8920 0.220 Uiso 1 1 calc R . .
H4C H 1.0808 0.5252 0.9900 0.220 Uiso 1 1 calc R . .
C5 C 0.9038(6) 0.6748(7) 0.7667(10) 0.116(4) Uani 1 1 d . . .
H5A H 0.8893 0.6265 0.7979 0.139 Uiso 1 1 calc R . .
H5B H 0.8508 0.6782 0.7244 0.139 Uiso 1 1 calc R . .
C6 C 0.9331(11) 0.7402(11) 0.8589(14) 0.180(8) Uani 1 1 d . . .
H6A H 0.9908 0.7411 0.8934 0.216 Uiso 1 1 calc R . .
H6B H 0.9402 0.7877 0.8266 0.216 Uiso 1 1 calc R . .
C7 C 0.8785(16) 0.7362(14) 0.935(3) 0.246(13) Uani 1 1 d . . .
H7A H 0.8700 0.6881 0.9661 0.296 Uiso 1 1 calc R . .
H7B H 0.8214 0.7369 0.9010 0.296 Uiso 1 1 calc R . .
C8 C 0.9062(16) 0.7928(13) 1.0176(17) 0.215(11) Uani 1 1 d . . .
H8A H 0.8636 0.7833 1.0669 0.323 Uiso 1 1 calc R . .
H8B H 0.9112 0.8408 0.9891 0.323 Uiso 1 1 calc R . .
H8C H 0.9626 0.7929 1.0529 0.323 Uiso 1 1 calc R . .
C9 C 0.9378(5) 0.6161(5) 0.6043(9) 0.101(4) Uani 1 1 d . . .
H9A H 0.9222 0.5675 0.6345 0.122 Uiso 1 1 calc R . .
H9B H 0.8841 0.6221 0.5671 0.122 Uiso 1 1 calc R . .
C10 C 1.0006(8) 0.6159(6) 0.5259(10) 0.117(4) Uani 1 1 d . . .
H10A H 1.0485 0.5994 0.5598 0.141 Uiso 1 1 calc R . .
H10B H 1.0259 0.6671 0.5070 0.141 Uiso 1 1 calc R . .
C11 C 0.9595(9) 0.5645(6) 0.4200(15) 0.177(8) Uani 1 1 d D . .
H11A H 1.0066 0.5571 0.3835 0.212 Uiso 1 1 calc R . .
H11B H 0.9228 0.5157 0.4369 0.212 Uiso 1 1 calc R . .
C12 C 0.9085(11) 0.5992(10) 0.3549(14) 0.190(7) Uani 1 1 d D . .
H12A H 0.8840 0.5682 0.2912 0.285 Uiso 1 1 calc R . .
H12B H 0.9451 0.6472 0.3378 0.285 Uiso 1 1 calc R . .
H12C H 0.8615 0.6058 0.3909 0.285 Uiso 1 1 calc R . .
C13 C 1.0017(5) 0.7555(4) 0.6523(7) 0.074(2) Uani 1 1 d . . .
H13A H 1.0239 0.7931 0.7107 0.089 Uiso 1 1 calc R . .
H13B H 1.0503 0.7578 0.6121 0.089 Uiso 1 1 calc R . .
C14 C 0.9304(5) 0.7758(5) 0.5826(9) 0.094(3) Uani 1 1 d . . .
H14A H 0.9045 0.7363 0.5275 0.113 Uiso 1 1 calc R . .
H14B H 0.8842 0.7785 0.6243 0.113 Uiso 1 1 calc R . .
C15 C 0.9624(7) 0.8477(6) 0.5334(11) 0.118(4) Uani 1 1 d . . .
H15A H 1.0094 0.8447 0.4930 0.142 Uiso 1 1 calc R . .
H15B H 0.9883 0.8867 0.5891 0.142 Uiso 1 1 calc R . .
C16 C 0.8960(8) 0.8714(6) 0.4625(10) 0.131(4) Uani 1 1 d . . .
H16A H 0.9242 0.9188 0.4352 0.197 Uiso 1 1 calc R . .
H16B H 0.8499 0.8764 0.5016 0.197 Uiso 1 1 calc R . .
H16C H 0.8711 0.8344 0.4052 0.197 Uiso 1 1 calc R . .
N2 N 0.4956(5) 0.7137(4) 0.0646(4) 0.081(2) Uani 1 1 d . . .
C17 C 0.4190(9) 0.7481(6) 0.0726(9) 0.123(4) Uani 1 1 d . . .
H17A H 0.3754 0.7147 0.1105 0.148 Uiso 1 1 calc R . .
H17B H 0.4423 0.7954 0.1143 0.148 Uiso 1 1 calc R . .
C18 C 0.3726(8) 0.7622(8) -0.0315(10) 0.125(4) Uani 1 1 d . . .
H18A H 0.3393 0.7147 -0.0690 0.150 Uiso 1 1 calc R . .
H18B H 0.4159 0.7896 -0.0751 0.150 Uiso 1 1 calc R . .
C19 C 0.3085(11) 0.8088(9) -0.0097(13) 0.175(6) Uiso 1 1 d . . .
H19A H 0.2663 0.7818 0.0353 0.210 Uiso 1 1 calc R . .
H19B H 0.3421 0.8567 0.0265 0.210 Uiso 1 1 calc R . .
C20 C 0.2637(14) 0.8210(12) -0.1044(17) 0.236(9) Uiso 1 1 d . . .
H20A H 0.2246 0.8494 -0.0902 0.354 Uiso 1 1 calc R . .
H20B H 0.2301 0.7736 -0.1399 0.354 Uiso 1 1 calc R . .
H20C H 0.3057 0.8484 -0.1484 0.354 Uiso 1 1 calc R . .
C21 C 0.5323(9) 0.7080(7) 0.1738(7) 0.119(4) Uani 1 1 d . . .
H21A H 0.4842 0.6810 0.2114 0.143 Uiso 1 1 calc R . .
H21B H 0.5562 0.7583 0.2070 0.143 Uiso 1 1 calc R . .
C22 C 0.6021(11) 0.6704(8) 0.1874(9) 0.128(4) Uani 1 1 d . . .
H22A H 0.5947 0.6426 0.2505 0.154 Uiso 1 1 calc R . .
H22B H 0.5915 0.6339 0.1283 0.154 Uiso 1 1 calc R . .
C23 C 0.6936(13) 0.7159(13) 0.1954(15) 0.220(10) Uani 1 1 d . . .
H23A H 0.7065 0.7319 0.1258 0.264 Uiso 1 1 calc R . .
H23B H 0.7011 0.7607 0.2400 0.264 Uiso 1 1 calc R . .
C24 C 0.7569(11) 0.6800(10) 0.2367(10) 0.179(7) Uani 1 1 d . . .
H24A H 0.8154 0.7142 0.2390 0.268 Uiso 1 1 calc R . .
H24B H 0.7514 0.6363 0.1922 0.268 Uiso 1 1 calc R . .
H24C H 0.7463 0.6653 0.3066 0.268 Uiso 1 1 calc R . .
C25 C 0.4593(7) 0.6360(5) 0.0062(6) 0.093(3) Uani 1 1 d . . .
H25A H 0.5082 0.6167 -0.0027 0.112 Uiso 1 1 calc R . .
H25B H 0.4316 0.6414 -0.0635 0.112 Uiso 1 1 calc R . .
C26 C 0.3904(9) 0.5776(6) 0.0638(9) 0.115(4) Uani 1 1 d . . .
H26A H 0.4175 0.5722 0.1338 0.138 Uiso 1 1 calc R . .
H26B H 0.3405 0.5960 0.0716 0.138 Uiso 1 1 calc R . .
C27 C 0.3592(9) 0.5044(7) 0.0053(10) 0.129(4) Uani 1 1 d . . .
H27A H 0.4097 0.4874 -0.0044 0.155 Uiso 1 1 calc R . .
H27B H 0.3313 0.5103 -0.0640 0.155 Uiso 1 1 calc R . .
C28 C 0.2948(8) 0.4452(7) 0.0579(11) 0.148(6) Uani 1 1 d . . .
H28A H 0.2763 0.3991 0.0147 0.222 Uiso 1 1 calc R . .
H28B H 0.2442 0.4612 0.0674 0.222 Uiso 1 1 calc R . .
H28C H 0.3226 0.4372 0.1254 0.222 Uiso 1 1 calc R . .
C29 C 0.5617(7) 0.7638(6) 0.0010(7) 0.103(3) Uani 1 1 d . . .
H29A H 0.5336 0.7622 -0.0708 0.124 Uiso 1 1 calc R . .
H29B H 0.6108 0.7436 -0.0014 0.124 Uiso 1 1 calc R . .
C30 C 0.5978(10) 0.8456(7) 0.0433(9) 0.136(5) Uani 1 1 d . . .
H30A H 0.5487 0.8662 0.0436 0.163 Uiso 1 1 calc R . .
H30B H 0.6240 0.8470 0.1159 0.163 Uiso 1 1 calc R . .
C31 C 0.6618(14) 0.8928(8) -0.0137(12) 0.211(10) Uani 1 1 d D . .
H31A H 0.6355 0.8888 -0.0867 0.254 Uiso 1 1 calc R . .
H31B H 0.7107 0.8719 -0.0123 0.254 Uiso 1 1 calc R . .
C32 C 0.6985(15) 0.9711(10) 0.0166(14) 0.260(12) Uani 1 1 d D . .
H32A H 0.7413 0.9941 -0.0291 0.390 Uiso 1 1 calc R . .
H32B H 0.7267 0.9772 0.0881 0.390 Uiso 1 1 calc R . .
H32C H 0.6523 0.9944 0.0113 0.390 Uiso 1 1 calc R . .
N3 N 0.2408(3) 0.9473(3) 0.3584(4) 0.0532(13) Uani 1 1 d . . .
C33 C 0.2072(4) 0.9894(4) 0.2710(6) 0.0609(18) Uani 1 1 d . . .
H33A H 0.2404 1.0422 0.2821 0.073 Uiso 1 1 calc R . .
H33B H 0.2195 0.9714 0.2044 0.073 Uiso 1 1 calc R . .
C34 C 0.1110(5) 0.9825(5) 0.2619(7) 0.082(2) Uani 1 1 d . . .
H34A H 0.0987 1.0041 0.3260 0.098 Uiso 1 1 calc R . .
H34B H 0.0771 0.9297 0.2551 0.098 Uiso 1 1 calc R . .
C35 C 0.0818(6) 1.0209(6) 0.1693(8) 0.100(3) Uani 1 1 d . . .
H35A H 0.1163 1.0736 0.1765 0.120 Uiso 1 1 calc R . .
H35B H 0.0948 0.9993 0.1057 0.120 Uiso 1 1 calc R . .
C36 C -0.0138(7) 1.0156(7) 0.1566(10) 0.134(4) Uani 1 1 d . . .
H36A H -0.0271 1.0414 0.0959 0.202 Uiso 1 1 calc R . .
H36B H -0.0272 1.0383 0.2183 0.202 Uiso 1 1 calc R . .
H36C H -0.0487 0.9638 0.1476 0.202 Uiso 1 1 calc R . .
C37 C 0.1862(4) 0.8653(3) 0.3541(5) 0.0539(16) Uani 1 1 d . . .
H37A H 0.2098 0.8422 0.4129 0.065 Uiso 1 1 calc R . .
H37B H 0.1264 0.8631 0.3650 0.065 Uiso 1 1 calc R . .
C38 C 0.1813(5) 0.8184(4) 0.2554(6) 0.069(2) Uani 1 1 d . . .
H38A H 0.1648 0.8437 0.1946 0.082 Uiso 1 1 calc R . .
H38B H 0.2391 0.8128 0.2492 0.082 Uiso 1 1 calc R . .
C39 C 0.1153(6) 0.7426(4) 0.2565(7) 0.087(3) Uani 1 1 d . . .
H39A H 0.0571 0.7488 0.2566 0.105 Uiso 1 1 calc R . .
H39B H 0.1287 0.7202 0.3215 0.105 Uiso 1 1 calc R . .
C40 C 0.1123(8) 0.6891(5) 0.1650(9) 0.125(4) Uani 1 1 d . . .
H40A H 0.0690 0.6417 0.1719 0.187 Uiso 1 1 calc R . .
H40B H 0.1693 0.6817 0.1647 0.187 Uiso 1 1 calc R . .
H40C H 0.0967 0.7096 0.1002 0.187 Uiso 1 1 calc R . .
C41 C 0.3358(4) 0.9504(4) 0.3470(6) 0.0601(17) Uani 1 1 d . . .
H41A H 0.3542 0.9189 0.3981 0.072 Uiso 1 1 calc R . .
H41B H 0.3370 0.9292 0.2774 0.072 Uiso 1 1 calc R . .
C42 C 0.4029(5) 1.0285(4) 0.3616(8) 0.077(2) Uani 1 1 d . . .
H42A H 0.4093 1.0482 0.4339 0.093 Uiso 1 1 calc R . .
H42B H 0.3833 1.0625 0.3156 0.093 Uiso 1 1 calc R . .
C43 C 0.4915(5) 1.0216(5) 0.3342(10) 0.093(3) Uani 1 1 d . . .
H43A H 0.5382 1.0657 0.3649 0.112 Uiso 1 1 calc R . .
H43B H 0.5018 0.9783 0.3672 0.112 Uiso 1 1 calc R . .
C44 C 0.4982(8) 1.0141(8) 0.2210(13) 0.149(5) Uani 1 1 d . . .
H44A H 0.5559 1.0110 0.2117 0.224 Uiso 1 1 calc R . .
H44B H 0.4890 1.0571 0.1874 0.224 Uiso 1 1 calc R . .
H44C H 0.4542 0.9694 0.1901 0.224 Uiso 1 1 calc R . .
C45 C 0.2340(5) 0.9841(4) 0.4652(6) 0.0636(19) Uani 1 1 d . A .
H45A H 0.2634 1.0376 0.4650 0.076 Uiso 1 1 calc R . .
H45B H 0.1721 0.9776 0.4701 0.076 Uiso 1 1 calc R . .
C46 C 0.2716(8) 0.9561(5) 0.5616(7) 0.098(3) Uani 1 1 d D . .
H46A H 0.3343 0.9816 0.5783 0.117 Uiso 0.72(3) 1 calc PR A 1
H46B H 0.2623 0.9024 0.5535 0.117 Uiso 0.72(3) 1 calc PR A 1
H46C H 0.2411 0.9027 0.5608 0.117 Uiso 0.28(3) 1 calc PR A 2
H46D H 0.3327 0.9610 0.5539 0.117 Uiso 0.28(3) 1 calc PR A 2
C47A C 0.216(2) 0.9761(13) 0.6517(17) 0.160(9) Uiso 0.72(3) 1 d PD A 1
H47A H 0.2397 1.0291 0.6731 0.192 Uiso 0.72(3) 1 calc PR A 1
H47B H 0.1549 0.9661 0.6223 0.192 Uiso 0.72(3) 1 calc PR A 1
C47B C 0.2708(18) 0.9869(12) 0.6637(16) 0.042(8) Uiso 0.28(3) 1 d P A 2
H47C H 0.2452 1.0279 0.6558 0.051 Uiso 0.28(3) 1 calc PR A 2
H47D H 0.3316 1.0084 0.6955 0.051 Uiso 0.28(3) 1 calc PR A 2
C48 C 0.221(2) 0.9335(15) 0.741(2) 0.342(16) Uiso 1 1 d D . .
H48A H 0.2814 0.9373 0.7640 0.513 Uiso 0.72(3) 1 calc PR A 1
H48B H 0.1879 0.8818 0.7229 0.513 Uiso 0.72(3) 1 calc PR A 1
H48C H 0.1963 0.9525 0.7969 0.513 Uiso 0.72(3) 1 calc PR A 1
H48D H 0.2623 0.9187 0.7893 0.513 Uiso 0.28(3) 1 calc PR A 2
H48E H 0.1805 0.8898 0.7025 0.513 Uiso 0.28(3) 1 calc PR A 2
H48F H 0.1885 0.9586 0.7797 0.513 Uiso 0.28(3) 1 calc PR A 2
H1 H 0.613(4) 0.538(3) 0.647(4) 0.033(16) Uiso 1 1 d . . .
H2 H 0.444(4) 0.526(3) 0.583(4) 0.025(16) Uiso 1 1 d . . .
H3 H 0.269(4) 0.510(3) 0.510(4) 0.016(15) Uiso 1 1 d . . .
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
OG1 OC4 H3 12(5) 2_666 . ?
OE1 OB1 H2 9(5) 2_666 . ?
OE2' OC1 H1 5(4) 2_666 . ?
V1A OB1 H2 101(5) . . ?
V3B OB1 H2 139(5) . . ?
V3A OB1 H2 107(5) . . ?
V2B' OC4 H3 109(5) . . ?
V3B OC4 H3 111(5) . . ?
V2A OC1 H1 116(4) . . ?
V3A OC1 H1 128(4) . . ?
OG2' V2B' OC2' 104.9(2) . . ?
OG2' V2B' OD1' 104.3(2) . . ?
OC2' V2B' OD1' 93.21(19) . . ?
OG2' V2B' OC4 100.0(2) . . ?
OC2' V2B' OC4 154.52(19) . . ?
OD1' V2B' OC4 85.5(2) . . ?
OG2' V2B' OE2' 101.3(2) . . ?
OC2' V2B' OE2' 87.74(17) . . ?
OD1' V2B' OE2' 153.27(18) . . ?
OC4 V2B' OE2' 82.38(17) . . ?
OG2' V2B' OA1' 172.60(19) . . ?
OC2' V2B' OA1' 79.93(15) . . ?
OD1' V2B' OA1' 80.77(16) . . ?
OC4 V2B' OA1' 74.73(16) . . ?
OE2' V2B' OA1' 73.09(13) . . ?
OG2' V2B' V1A 132.37(19) . . ?
OC2' V2B' V1A 78.62(13) . . ?
OD1' V2B' V1A 123.15(14) . . ?
OC4 V2B' V1A 80.85(13) . . ?
OE2' V2B' V1A 31.18(10) . . ?
OA1' V2B' V1A 42.39(8) . . ?
OG2' V2B' V2A' 135.98(19) . . ?
OC2' V2B' V2A' 83.93(13) . . ?
OD1' V2B' V2A' 31.73(13) . . ?
OC4 V2B' V2A' 81.70(15) . . ?
OE2' V2B' V2A' 122.36(11) . . ?
OA1' V2B' V2A' 49.28(8) . . ?
V1A V2B' V2A' 91.54(4) . . ?
OG2' V2B' V3A' 137.33(19) . . ?
OC2' V2B' V3A' 32.50(13) . . ?
OD1' V2B' V3A' 82.36(14) . . ?
OC4 V2B' V3A' 122.62(15) . . ?
OE2' V2B' V3A' 84.27(11) . . ?
OA1' V2B' V3A' 48.02(8) . . ?
V1A V2B' V3A' 61.00(3) . . ?
V2A' V2B' V3A' 60.10(3) . . ?
OE1 V1A OE2' 105.26(17) . . ?
OE1 V1A OB2' 101.28(17) . . ?
OE2' V1A OB2' 101.66(17) . . ?
OE1 V1A OA1' 164.37(16) . . ?
OE2' V1A OA1' 87.56(16) . . ?
OB2' V1A OA1' 84.44(14) . . ?
OE1 V1A OA1 86.60(16) . . ?
OE2' V1A OA1 165.04(16) . . ?
OB2' V1A OA1 84.53(15) . . ?
OA1' V1A OA1 79.43(14) . . ?
OE1 V1A OB1 92.62(17) . . ?
OE2' V1A OB1 92.41(17) . . ?
OB2' V1A OB1 156.74(16) . . ?
OA1' V1A OB1 77.68(14) . . ?
OA1 V1A OB1 77.71(15) . . ?
OE1 V1A V2A 39.60(12) . . ?
OE2' V1A V2A 144.85(12) . . ?
OB2' V1A V2A 88.91(12) . . ?
OA1' V1A V2A 127.09(10) . . ?
OA1 V1A V2A 47.68(10) . . ?
OB1 V1A V2A 90.11(11) . . ?
OE1 V1A V2B' 143.52(13) . . ?
OE2' V1A V2B' 38.27(12) . . ?
OB2' V1A V2B' 89.77(12) . . ?
OA1' V1A V2B' 49.91(10) . . ?
OA1 V1A V2B' 129.34(10) . . ?
OB1 V1A V2B' 89.97(11) . . ?
V2A V1A V2B' 176.86(4) . . ?
OG1 V2A OC3' 104.5(2) . . ?
OG1 V2A OD1 104.7(2) . . ?
OC3' V2A OD1 93.8(2) . . ?
OG1 V2A OC1 97.7(2) . . ?
OC3' V2A OC1 156.84(17) . . ?
OD1 V2A OC1 86.72(19) . . ?
OG1 V2A OE1 98.06(19) . . ?
OC3' V2A OE1 88.60(17) . . ?
OD1 V2A OE1 155.75(17) . . ?
OC1 V2A OE1 81.89(16) . . ?
OG1 V2A OA1 170.14(18) . . ?
OC3' V2A OA1 82.04(15) . . ?
OD1 V2A OA1 81.96(16) . . ?
OC1 V2A OA1 75.09(15) . . ?
OE1 V2A OA1 74.46(13) . . ?
OG1 V2A V1A 129.84(16) . . ?
OC3' V2A V1A 79.94(13) . . ?
OD1 V2A V1A 125.12(13) . . ?
OC1 V2A V1A 80.90(12) . . ?
OE1 V2A V1A 31.82(9) . . ?
OA1 V2A V1A 43.17(9) . . ?
OG1 V2A V2B 136.87(16) . . ?
OC3' V2A V2B 85.37(13) . . ?
OD1 V2A V2B 32.21(13) . . ?
OC1 V2A V2B 82.77(12) . . ?
OE1 V2A V2B 124.43(10) . . ?
OA1 V2A V2B 49.99(9) . . ?
V1A V2A V2B 93.01(3) . . ?
OG1 V2A V3B' 138.00(17) . . ?
OC3' V2A V3B' 33.54(12) . . ?
OD1 V2A V3B' 83.09(13) . . ?
OC1 V2A V3B' 124.11(12) . . ?
OE1 V2A V3B' 85.70(10) . . ?
OA1 V2A V3B' 49.11(9) . . ?
V1A V2A V3B' 62.02(3) . . ?
V2B V2A V3B' 60.86(3) . . ?
OG2 V2B OD1 104.0(3) . . ?
OG2 V2B OC4' 101.8(3) . . ?
OD1 V2B OC4' 92.0(2) . . ?
OG2 V2B OC2 101.8(3) . . ?
OD1 V2B OC2 91.0(2) . . ?
OC4' V2B OC2 154.61(18) . . ?
OG2 V2B OE2 102.2(2) . . ?
OD1 V2B OE2 153.73(18) . . ?
OC4' V2B OE2 84.42(17) . . ?
OC2 V2B OE2 81.79(18) . . ?
OG2 V2B OA1 176.0(2) . . ?
OD1 V2B OA1 79.68(15) . . ?
OC4' V2B OA1 79.42(15) . . ?
OC2 V2B OA1 76.35(15) . . ?
OE2 V2B OA1 74.08(14) . . ?
OG2 V2B V2A 136.8(2) . . ?
OD1 V2B V2A 33.00(13) . . ?
OC4' V2B V2A 82.47(12) . . ?
OC2 V2B V2A 86.48(12) . . ?
OE2 V2B V2A 120.91(11) . . ?
OA1 V2B V2A 46.91(8) . . ?
OG2 V2B V3A 132.2(2) . . ?
OD1 V2B V3A 82.66(14) . . ?
OC4' V2B V3A 125.52(12) . . ?
OC2 V2B V3A 30.34(12) . . ?
OE2 V2B V3A 78.44(12) . . ?
OA1 V2B V3A 46.20(9) . . ?
V2A V2B V3A 64.24(3) . . ?
OG2 V2B V1A' 132.4(2) . . ?
OD1 V2B V1A' 123.61(14) . . ?
OC4' V2B V1A' 78.95(12) . . ?
OC2 V2B V1A' 78.41(13) . . ?
OE2 V2B V1A' 30.19(11) . . ?
OA1 V2B V1A' 43.95(8) . . ?
V2A V2B V1A' 90.72(3) . . ?
V3A V2B V1A' 60.85(3) . . ?
OG2 V2B V3B' 133.2(2) . . ?
OD1 V2B V3B' 82.79(15) . . ?
OC4' V2B V3B' 31.38(12) . . ?
OC2 V2B V3B' 124.57(12) . . ?
OE2 V2B V3B' 80.70(11) . . ?
OA1 V2B V3B' 48.30(9) . . ?
V2A V2B V3B' 59.89(3) . . ?
V3A V2B V3B' 94.49(3) . . ?
V1A' V2B V3B' 61.09(3) . . ?
OE1' V1A' OE2 108.66(19) . . ?
OE1' V1A' OB1' 98.03(17) . . ?
OE2 V1A' OB1' 97.28(18) . . ?
OE1' V1A' OB2 96.82(17) . . ?
OE2 V1A' OB2 95.95(18) . . ?
OB1' V1A' OB2 155.78(15) . . ?
OE1' V1A' OA1' 87.87(17) . . ?
OE2 V1A' OA1' 163.36(16) . . ?
OB1' V1A' OA1' 81.82(14) . . ?
OB2 V1A' OA1' 79.73(15) . . ?
OE1' V1A' OA1 164.88(17) . . ?
OE2 V1A' OA1 86.33(16) . . ?
OB1' V1A' OA1 81.54(14) . . ?
OB2 V1A' OA1 79.16(14) . . ?
OA1' V1A' OA1 77.09(13) . . ?
OE1' V1A' V2A' 38.16(14) . . ?
OE2 V1A' V2A' 146.81(13) . . ?
OB1' V1A' V2A' 89.28(11) . . ?
OB2 V1A' V2A' 90.68(12) . . ?
OA1' V1A' V2A' 49.77(9) . . ?
OA1 V1A' V2A' 126.86(10) . . ?
OE1' V1A' V2B 145.76(14) . . ?
OE2 V1A' V2B 37.12(13) . . ?
OB1' V1A' V2B 88.56(11) . . ?
OB2 V1A' V2B 89.85(12) . . ?
OA1' V1A' V2B 126.36(10) . . ?
OA1 V1A' V2B 49.28(9) . . ?
V2A' V1A' V2B 175.87(4) . . ?
OG1' V2A' OD1' 103.7(2) . . ?
OG1' V2A' OC1' 101.6(2) . . ?
OD1' V2A' OC1' 92.8(2) . . ?
OG1' V2A' OC3 101.5(2) . . ?
OD1' V2A' OC3 90.6(2) . . ?
OC1' V2A' OC3 155.10(17) . . ?
OG1' V2A' OE1' 101.8(2) . . ?
OD1' V2A' OE1' 154.43(17) . . ?
OC1' V2A' OE1' 84.28(17) . . ?
OC3 V2A' OE1' 82.06(18) . . ?
OG1' V2A' OA1' 174.7(2) . . ?
OD1' V2A' OA1' 81.44(15) . . ?
OC1' V2A' OA1' 79.08(14) . . ?
OC3 V2A' OA1' 77.07(14) . . ?
OE1' V2A' OA1' 73.05(14) . . ?
OG1' V2A' V2B' 136.2(2) . . ?
OD1' V2A' V2B' 32.64(13) . . ?
OC1' V2A' V2B' 82.99(12) . . ?
OC3 V2A' V2B' 86.76(12) . . ?
OE1' V2A' V2B' 122.04(11) . . ?
OA1' V2A' V2B' 49.04(9) . . ?
OG1' V2A' V1A' 132.1(2) . . ?
OD1' V2A' V1A' 124.20(13) . . ?
OC1' V2A' V1A' 78.79(12) . . ?
OC3 V2A' V1A' 78.90(13) . . ?
OE1' V2A' V1A' 30.34(10) . . ?
OA1' V2A' V1A' 42.76(9) . . ?
V2B' V2A' V1A' 91.70(3) . . ?
OG1' V2A' V3B 132.04(18) . . ?
OD1' V2A' V3B 82.89(14) . . ?
OC1' V2A' V3B 125.80(12) . . ?
OC3 V2A' V3B 30.52(11) . . ?
OE1' V2A' V3B 78.39(11) . . ?
OA1' V2A' V3B 46.78(8) . . ?
V2B' V2A' V3B 64.96(3) . . ?
V1A' V2A' V3B 60.91(3) . . ?
OG1' V2A' V3A' 132.93(17) . . ?
OD1' V2A' V3A' 83.26(14) . . ?
OC1' V2A' V3A' 31.41(11) . . ?
OC3 V2A' V3A' 125.17(12) . . ?
OE1' V2A' V3A' 81.15(11) . . ?
OA1' V2A' V3A' 48.11(8) . . ?
V2B' V2A' V3A' 60.35(3) . . ?
V1A' V2A' V3A' 61.35(3) . . ?
V3B V2A' V3A' 94.84(3) . . ?
OF1' V3A' OC1' 103.79(19) . . ?
OF1' V3A' OC2' 102.7(2) . . ?
OC1' V3A' OC2' 93.62(18) . . ?
OF1' V3A' OB1' 101.6(2) . . ?
OC1' V3A' OB1' 92.01(17) . . ?
OC2' V3A' OB1' 152.98(16) . . ?
OF1' V3A' OB2' 100.69(18) . . ?
OC1' V3A' OB2' 154.36(16) . . ?
OC2' V3A' OB2' 88.34(15) . . ?
OB1' V3A' OB2' 75.59(14) . . ?
OF1' V3A' OA1' 174.17(18) . . ?
OC1' V3A' OA1' 81.33(15) . . ?
OC2' V3A' OA1' 79.56(15) . . ?
OB1' V3A' OA1' 75.21(13) . . ?
OB2' V3A' OA1' 73.89(13) . . ?
OF1' V3A' V3B' 89.79(17) . . ?
OC1' V3A' V3B' 130.63(14) . . ?
OC2' V3A' V3B' 129.83(12) . . ?
OB1' V3A' V3B' 38.62(10) . . ?
OB2' V3A' V3B' 41.48(10) . . ?
OA1' V3A' V3B' 84.69(9) . . ?
OF1' V3A' V2A' 136.27(15) . . ?
OC1' V3A' V2A' 32.70(12) . . ?
OC2' V3A' V2A' 82.57(13) . . ?
OB1' V3A' V2A' 88.10(11) . . ?
OB2' V3A' V2A' 122.97(10) . . ?
OA1' V3A' V2A' 49.08(8) . . ?
V3B' V3A' V2A' 120.30(4) . . ?
OF1' V3A' V2B' 133.95(17) . . ?
OC1' V3A' V2B' 83.24(13) . . ?
OC2' V3A' V2B' 31.39(12) . . ?
OB1' V3A' V2B' 123.88(11) . . ?
OB2' V3A' V2B' 85.30(10) . . ?
OA1' V3A' V2B' 48.75(9) . . ?
V3B' V3A' V2B' 120.21(4) . . ?
V2A' V3A' V2B' 59.55(3) . . ?
OF2' V3B' OC4' 103.9(2) . . ?
OF2' V3B' OC3' 102.7(2) . . ?
OC4' V3B' OC3' 93.35(19) . . ?
OF2' V3B' OB1' 101.85(19) . . ?
OC4' V3B' OB1' 92.61(17) . . ?
OC3' V3B' OB1' 152.46(16) . . ?
OF2' V3B' OB2' 100.7(2) . . ?
OC4' V3B' OB2' 154.54(17) . . ?
OC3' V3B' OB2' 87.37(16) . . ?
OB1' V3B' OB2' 76.02(15) . . ?
OF2' V3B' OA1 174.5(2) . . ?
OC4' V3B' OA1 81.45(16) . . ?
OC3' V3B' OA1 77.83(15) . . ?
OB1' V3B' OA1 76.52(13) . . ?
OB2' V3B' OA1 73.82(13) . . ?
OF2' V3B' V3A' 89.91(17) . . ?
OC4' V3B' V3A' 131.79(13) . . ?
OC3' V3B' V3A' 128.77(13) . . ?
OB1' V3B' V3A' 39.18(11) . . ?
OB2' V3B' V3A' 41.40(10) . . ?
OA1 V3B' V3A' 85.58(9) . . ?
OF2' V3B' V2A 134.40(16) . . ?
OC4' V3B' V2A 83.00(13) . . ?
OC3' V3B' V2A 31.75(13) . . ?
OB1' V3B' V2A 123.09(11) . . ?
OB2' V3B' V2A 84.39(10) . . ?
OA1 V3B' V2A 46.64(8) . . ?
V3A' V3B' V2A 119.15(4) . . ?
OF2' V3B' V2B 136.57(18) . . ?
OC4' V3B' V2B 32.85(13) . . ?
OC3' V3B' V2B 82.51(14) . . ?
OB1' V3B' V2B 88.11(11) . . ?
OB2' V3B' V2B 122.67(10) . . ?
OA1 V3B' V2B 48.86(9) . . ?
V3A' V3B' V2B 120.55(4) . . ?
V2A V3B' V2B 59.24(3) . . ?
OF2 V3B OC3 105.4(2) . . ?
OF2 V3B OB2 102.6(2) . . ?
OC3 V3B OB2 97.17(19) . . ?
OF2 V3B OC4 100.7(2) . . ?
OC3 V3B OC4 93.6(2) . . ?
OB2 V3B OC4 150.66(18) . . ?
OF2 V3B OB1 97.86(19) . . ?
OC3 V3B OB1 156.54(18) . . ?
OB2 V3B OB1 74.30(16) . . ?
OC4 V3B OB1 85.09(18) . . ?
OF2 V3B OA1' 170.65(19) . . ?
OC3 V3B OA1' 83.95(16) . . ?
OB2 V3B OA1' 76.27(14) . . ?
OC4 V3B OA1' 77.83(17) . . ?
OB1 V3B OA1' 72.85(13) . . ?
OF2 V3B V2A' 139.87(17) . . ?
OC3 V3B V2A' 34.85(13) . . ?
OB2 V3B V2A' 91.17(11) . . ?
OC4 V3B V2A' 82.26(15) . . ?
OB1 V3B V2A' 122.21(11) . . ?
OA1' V3B V2A' 49.37(9) . . ?
OF1 V3A OC2 106.0(2) . . ?
OF1 V3A OC1 100.2(2) . . ?
OC2 V3A OC1 94.6(2) . . ?
OF1 V3A OB2 102.7(2) . . ?
OC2 V3A OB2 95.85(18) . . ?
OC1 V3A OB2 151.03(16) . . ?
OF1 V3A OB1 97.1(2) . . ?
OC2 V3A OB1 156.58(18) . . ?
OC1 V3A OB1 85.23(17) . . ?
OB2 V3A OB1 74.61(16) . . ?
OF1 V3A OA1 170.36(19) . . ?
OC2 V3A OA1 83.49(17) . . ?
OC1 V3A OA1 76.81(15) . . ?
OB2 V3A OA1 77.67(14) . . ?
OB1 V3A OA1 73.66(14) . . ?
OF1 V3A V2B 140.02(17) . . ?
OC2 V3A V2B 34.49(14) . . ?
OC1 V3A V2B 82.94(13) . . ?
OB2 V3A V2B 90.65(12) . . ?
OB1 V3A V2B 122.87(11) . . ?
OA1 V3A V2B 49.22(9) . . ?
V1A OE2' V2B' 110.55(18) . . ?
V1A OE1 V2A 108.58(17) . . ?
V2B OD1 V2A 114.8(2) . . ?
V1A' OE2 V2B 112.70(19) . . ?
V1A' OE1' V2A' 111.50(19) . . ?
V2A' OD1' V2B' 115.6(2) . . ?
V2B' OC2' V3A' 116.1(2) . . ?
V1A OB2' V3A' 108.46(17) . . ?
V1A OB2' V3B' 109.14(17) . . ?
V3A' OB2' V3B' 97.12(14) . . ?
V2A OC3' V3B' 114.7(2) . . ?
V3B' OC4' V2B 115.8(2) . . ?
V1A' OB1' V3B' 109.43(17) . . ?
V1A' OB1' V3A' 108.41(17) . . ?
V3B' OB1' V3A' 102.19(16) . . ?
V3A' OC1' V2A' 115.89(19) . . ?
V3B OC4 V2B' 114.0(2) . . ?
V1A OB1 V3A 105.88(17) . . ?
V1A OB1 V3B 106.14(17) . . ?
V3A OB1 V3B 95.47(17) . . ?
V3A OC1 V2A 112.87(19) . . ?
V3A OC2 V2B 115.2(2) . . ?
V3A OB2 V3B 108.57(17) . . ?
V3A OB2 V1A' 107.57(18) . . ?
V3B OB2 V1A' 106.99(17) . . ?
V3B OC3 V2A' 114.6(2) . . ?
V1A OA1' V1A' 102.63(15) . . ?
V1A OA1' V3B 101.80(14) . . ?
V1A' OA1' V3B 91.63(13) . . ?
V1A OA1' V3A' 90.78(13) . . ?
V1A' OA1' V3A' 90.90(12) . . ?
V3B OA1' V3A' 166.29(17) . . ?
V1A OA1' V2B' 87.70(12) . . ?
V1A' OA1' V2B' 168.22(17) . . ?
V3B OA1' V2B' 91.75(12) . . ?
V3A' OA1' V2B' 83.24(11) . . ?
V1A OA1' V2A' 168.16(18) . . ?
V1A' OA1' V2A' 87.47(12) . . ?
V3B OA1' V2A' 83.85(11) . . ?
V3A' OA1' V2A' 82.80(11) . . ?
V2B' OA1' V2A' 81.68(11) . . ?
V1A OA1 V1A' 100.35(15) . . ?
V1A OA1 V3A 101.54(14) . . ?
V1A' OA1 V3A 90.98(13) . . ?
V1A OA1 V2A 89.15(12) . . ?
V1A' OA1 V2A 168.51(18) . . ?
V3A OA1 V2A 93.46(13) . . ?
V1A OA1 V3B' 90.83(13) . . ?
V1A' OA1 V3B' 89.11(12) . . ?
V3A OA1 V3B' 167.40(17) . . ?
V2A OA1 V3B' 84.25(12) . . ?
V1A OA1 V2B 170.44(18) . . ?
V1A' OA1 V2B 86.77(12) . . ?
V3A OA1 V2B 84.58(12) . . ?
V2A OA1 V2B 83.10(12) . . ?
V3B' OA1 V2B 82.84(12) . . ?
C5 N1 C1 111.4(7) . . ?
C5 N1 C13 110.3(7) . . ?
C1 N1 C13 106.1(6) . . ?
C5 N1 C9 110.3(8) . . ?
C1 N1 C9 108.8(6) . . ?
C13 N1 C9 109.9(6) . . ?
N1 C1 C2 115.5(6) . . ?
C3 C2 C1 112.9(8) . . ?
C4 C3 C2 115.8(9) . . ?
N1 C5 C6 113.1(9) . . ?
C7 C6 C5 117.6(19) . . ?
C6 C7 C8 117(2) . . ?
C10 C9 N1 115.5(7) . . ?
C9 C10 C11 115.9(10) . . ?
C12 C11 C10 109.6(12) . . ?
C14 C13 N1 115.2(6) . . ?
C15 C14 C13 113.6(7) . . ?
C14 C15 C16 116.8(9) . . ?
C21 N2 C29 113.6(8) . . ?
C21 N2 C25 110.9(7) . . ?
C29 N2 C25 108.1(6) . . ?
C21 N2 C17 106.0(8) . . ?
C29 N2 C17 108.5(7) . . ?
C25 N2 C17 109.5(8) . . ?
C18 C17 N2 115.7(7) . . ?
C17 C18 C19 109.2(11) . . ?
C20 C19 C18 110.1(15) . . ?
N2 C21 C22 116.3(10) . . ?
C23 C22 C21 118.7(14) . . ?
C24 C23 C22 115.3(18) . . ?
N2 C25 C26 113.8(7) . . ?
C27 C26 C25 111.4(9) . . ?
C26 C27 C28 114.1(12) . . ?
N2 C29 C30 114.7(8) . . ?
C31 C30 C29 115.4(10) . . ?
C30 C31 C32 120.4(14) . . ?
C37 N3 C33 112.1(5) . . ?
C37 N3 C41 107.8(5) . . ?
C33 N3 C41 109.2(5) . . ?
C37 N3 C45 107.9(5) . . ?
C33 N3 C45 108.2(5) . . ?
C41 N3 C45 111.6(5) . . ?
C34 C33 N3 115.8(6) . . ?
C33 C34 C35 112.5(7) . . ?
C36 C35 C34 114.6(9) . . ?
C38 C37 N3 117.3(6) . . ?
C39 C38 C37 111.0(7) . . ?
C38 C39 C40 114.6(8) . . ?
C42 C41 N3 115.5(5) . . ?
C41 C42 C43 107.8(6) . . ?
C44 C43 C42 115.4(9) . . ?
C46 C45 N3 117.0(6) . . ?
C47B C46 C45 121.8(11) . . ?
C47B C46 C47A 30.6(11) . . ?
C45 C46 C47A 102.9(11) . . ?
C48 C47A C46 112(2) . . ?
C46 C47B C48 117.2(18) . . ?
C47A C48 C47B 32.2(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
V2B' OG2' 1.601(4) . ?
V2B' OC2' 1.801(4) . ?
V2B' OD1' 1.843(4) . ?
V2B' OC4 2.004(5) . ?
V2B' OE2' 2.031(4) . ?
V2B' OA1' 2.351(4) . ?
V2B' V1A 3.0705(12) . ?
V2B' V2A' 3.0805(15) . ?
V2B' V3A' 3.1053(14) . ?
V1A OE1 1.691(3) . ?
V1A OE2' 1.698(4) . ?
V1A OB2' 1.830(3) . ?
V1A OA1' 2.072(3) . ?
V1A OA1 2.080(3) . ?
V1A OB1 2.089(4) . ?
V1A V2A 3.0393(12) . ?
V2A OG1 1.614(4) . ?
V2A OC3' 1.782(4) . ?
V2A OD1 1.833(4) . ?
V2A OC1 2.008(4) . ?
V2A OE1 2.044(4) . ?
V2A OA1 2.247(3) . ?
V2A V2B 3.0552(14) . ?
V2A V3B' 3.0756(13) . ?
V2B OG2 1.590(5) . ?
V2B OD1 1.794(4) . ?
V2B OC4' 1.871(4) . ?
V2B OC2 1.939(5) . ?
V2B OE2 2.031(4) . ?
V2B OA1 2.357(4) . ?
V2B V3A 3.0987(14) . ?
V2B V1A' 3.1048(14) . ?
V2B V3B' 3.1054(15) . ?
V1A' OE1' 1.676(4) . ?
V1A' OE2 1.692(4) . ?
V1A' OB1' 1.921(4) . ?
V1A' OB2 1.964(4) . ?
V1A' OA1' 2.098(3) . ?
V1A' OA1 2.158(3) . ?
V1A' V2A' 3.0873(13) . ?
V2A' OG1' 1.605(4) . ?
V2A' OD1' 1.797(4) . ?
V2A' OC1' 1.860(4) . ?
V2A' OC3 1.943(4) . ?
V2A' OE1' 2.050(4) . ?
V2A' OA1' 2.360(3) . ?
V2A' V3B 3.0911(13) . ?
V2A' V3A' 3.0978(13) . ?
V3A' OF1' 1.612(4) . ?
V3A' OC1' 1.795(4) . ?
V3A' OC2' 1.858(4) . ?
V3A' OB1' 1.970(4) . ?
V3A' OB2' 2.030(3) . ?
V3A' OA1' 2.324(3) . ?
V3A' V3B' 3.0470(13) . ?
V3B' OF2' 1.598(4) . ?
V3B' OC4' 1.795(4) . ?
V3B' OC3' 1.871(4) . ?
V3B' OB1' 1.946(4) . ?
V3B' OB2' 2.034(4) . ?
V3B' OA1 2.337(4) . ?
V3B OF2 1.598(4) . ?
V3B OC3 1.727(4) . ?
V3B OB2 1.932(4) . ?
V3B OC4 1.947(5) . ?
V3B OB1 2.124(4) . ?
V3B OA1' 2.266(3) . ?
V3A OF1 1.609(4) . ?
V3A OC2 1.729(4) . ?
V3A OC1 1.919(4) . ?
V3A OB2 1.930(4) . ?
V3A OB1 2.113(4) . ?
V3A OA1 2.247(4) . ?
N1 C5 1.486(12) . ?
N1 C1 1.510(9) . ?
N1 C13 1.518(9) . ?
N1 C9 1.574(12) . ?
C1 C2 1.527(11) . ?
C2 C3 1.497(11) . ?
C3 C4 1.484(13) . ?
C5 C6 1.602(19) . ?
C6 C7 1.37(3) . ?
C7 C8 1.41(3) . ?
C9 C10 1.495(14) . ?
C10 C11 1.596(16) . ?
C11 C12 1.399(14) . ?
C13 C14 1.510(11) . ?
C14 C15 1.470(12) . ?
C15 C16 1.492(14) . ?
N2 C21 1.470(11) . ?
N2 C29 1.515(11) . ?
N2 C25 1.533(10) . ?
N2 C17 1.552(13) . ?
C17 C18 1.517(15) . ?
C18 C19 1.570(17) . ?
C19 C20 1.39(2) . ?
C21 C22 1.482(16) . ?
C22 C23 1.45(2) . ?
C23 C24 1.433(18) . ?
C25 C26 1.566(13) . ?
C26 C27 1.464(14) . ?
C27 C28 1.500(15) . ?
C29 C30 1.525(14) . ?
C30 C31 1.421(17) . ?
C31 C32 1.429(14) . ?
N3 C37 1.518(8) . ?
N3 C33 1.521(8) . ?
N3 C41 1.524(8) . ?
N3 C45 1.542(9) . ?
C33 C34 1.493(10) . ?
C34 C35 1.500(11) . ?
C35 C36 1.490(12) . ?
C37 C38 1.499(9) . ?
C38 C39 1.496(10) . ?
C39 C40 1.507(12) . ?
C41 C42 1.524(9) . ?
C42 C43 1.535(11) . ?
C43 C44 1.470(16) . ?
C45 C46 1.484(10) . ?
C46 C47B 1.42(2) . ?
C46 C47A 1.628(16) . ?
C47A C48 1.415(17) . ?
C47B C48 1.54(3) . ?
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_publ_flag
OC4 H3 OG1 0.62(5) 2.16(5) 2.759(6) 165(7) ?
OB1 H2 OE1 0.68(5) 2.14(5) 2.812(5) 168(6) ?
OC1 H1 OE2' 0.76(6) 2.03(6) 2.783(5) 174(6) ?
