#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/71/7107149.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_7107149
loop_
_publ_author_name
'Marie-Pierre Santoni'
'Amlan K. Pal'
'Garry S. Hanan'
'Marie-Christine Tang'
'Karine Venne'
'Alexandra Furtos'
'Pierre Menard-Tremblay'
'Cedric Malveau'
'Bernold Hasenknopf'
_publ_section_title
;
 Coordination-driven self-assembly of polyoxometalates into discrete
 supramolecular triangles
;
_journal_name_full               Chem.Commun.
_journal_page_first              200
_journal_paper_doi               10.1039/c1cc16155e
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C20 H22 N4 O21 V6, 2(C16 H36 N), 2(C3 H7 N O)'
_chemical_formula_sum            'C58 H108 N8 O23 V6'
_chemical_formula_weight         1591.16
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 103.456(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5535(17)
_cell_length_b                   13.2675(17)
_cell_length_c                   20.489(3)
_cell_measurement_reflns_used    8487
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.25
_cell_volume                     3583.2(8)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 v2.4-0 (Bruker AXS, 2007)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72395
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        5.40
_diffrn_standards_interval_time  900
_diffrn_standards_number         950
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0413
_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)+(0.0510P)²+3.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                6277
_reflns_number_total             8192
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc16155e.txt
_cod_data_source_block           mper13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (63 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (127
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7107149
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
V1 V 0.43532(3) 0.52441(3) 0.39022(2) 0.01869(10) Uani 1 1 d .
V2 V 0.49709(3) 0.66868(3) 0.50739(2) 0.01974(11) Uani 1 1 d .
V3 V 0.64974(3) 0.49343(3) 0.47189(2) 0.01964(11) Uani 1 1 d .
O1 O 0.38083(13) 0.52777(13) 0.31183(9) 0.0240(4) Uani 1 1 d .
O2 O 0.51204(14) 0.78800(13) 0.51698(9) 0.0259(4) Uani 1 1 d .
O3 O 0.76307(13) 0.49807(14) 0.46098(9) 0.0259(4) Uani 1 1 d .
O4 O 0.44739(13) 0.65424(13) 0.41545(8) 0.0218(4) Uani 1 1 d .
O5 O 0.57031(13) 0.51091(13) 0.38911(8) 0.0217(4) Uani 1 1 d .
O6 O 0.37684(13) 0.64276(13) 0.52647(9) 0.0224(4) Uani 1 1 d .
O7 O 0.5000 0.5000 0.5000 0.0169(5) Uani 1 2 d S
O8 O 0.31058(12) 0.51452(12) 0.42654(8) 0.0189(3) Uani 1 1 d .
O9 O 0.43249(12) 0.37134(12) 0.39941(8) 0.0185(3) Uani 1 1 d .
O10 O 0.63664(12) 0.64108(12) 0.49011(8) 0.0191(3) Uani 1 1 d .
O11 O 0.14749(17) 0.35497(18) 0.25879(11) 0.0424(5) Uani 1 1 d .
N1 N 0.16369(17) 0.28404(17) 0.36262(11) 0.0279(5) Uani 1 1 d .
H1 H 0.1407 0.2364 0.3851 0.034 Uiso 1 1 calc R
N2 N -0.1503(2) 0.2635(2) 0.20099(16) 0.0515(8) Uani 1 1 d .
C1 C 0.25383(18) 0.34148(19) 0.39724(12) 0.0221(5) Uani 1 1 d .
C2 C 0.22816(18) 0.45402(19) 0.39225(12) 0.0221(5) Uani 1 1 d .
H2A H 0.2096 0.4740 0.3444 0.026 Uiso 1 1 calc R
H2B H 0.1687 0.4664 0.4115 0.026 Uiso 1 1 calc R
C3 C 0.34351(19) 0.31803(19) 0.36594(13) 0.0233(5) Uani 1 1 d .
H3A H 0.3573 0.2447 0.3688 0.028 Uiso 1 1 calc R
H3B H 0.3259 0.3372 0.3179 0.028 Uiso 1 1 calc R
C4 C 0.72208(19) 0.69303(19) 0.52923(12) 0.0219(5) Uani 1 1 d .
H4A H 0.7083 0.7664 0.5271 0.026 Uiso 1 1 calc R
H4B H 0.7818 0.6807 0.5102 0.026 Uiso 1 1 calc R
C5 C 0.1146(2) 0.3007(2) 0.29830(15) 0.0333(6) Uani 1 1 d .
C6 C 0.0141(2) 0.2490(2) 0.27427(15) 0.0345(6) Uani 1 1 d .
C7 C -0.0084(3) 0.1529(3) 0.29398(17) 0.0417(7) Uani 1 1 d .
H7 H 0.0392 0.1160 0.3267 0.050 Uiso 1 1 calc R
C8 C -0.1023(3) 0.1131(3) 0.26432(18) 0.0456(8) Uani 1 1 d .
H8 H -0.1199 0.0470 0.2754 0.055 Uiso 1 1 calc R
C9 C -0.1700(3) 0.1697(3) 0.21873(19) 0.0469(8) Uani 1 1 d .
H9 H -0.2340 0.1410 0.1987 0.056 Uiso 1 1 calc R
C10 C -0.0598(2) 0.3008(3) 0.22856(17) 0.0407(7) Uani 1 1 d .
H10 H -0.0445 0.3670 0.2163 0.049 Uiso 1 1 calc R
N200 N 0.57054(16) 0.39217(15) 0.19802(10) 0.0228(4) Uani 1 1 d .
C200 C 0.6143(2) 0.38829(19) 0.13590(12) 0.0244(5) Uani 1 1 d .
H20A H 0.6881 0.3754 0.1506 0.029 Uiso 1 1 calc R
H20B H 0.5837 0.3302 0.1082 0.029 Uiso 1 1 calc R
C201 C 0.5988(2) 0.4813(2) 0.09206(15) 0.0343(7) Uani 1 1 d .
H20C H 0.6162 0.5421 0.1205 0.041 Uiso 1 1 calc R
H20D H 0.5265 0.4864 0.0681 0.041 Uiso 1 1 calc R
C202 C 0.6644(2) 0.4773(2) 0.04140(15) 0.0369(7) Uani 1 1 d .
H20E H 0.6428 0.5311 0.0076 0.044 Uiso 1 1 calc R
H20F H 0.6542 0.4116 0.0178 0.044 Uiso 1 1 calc R
C203 C 0.7763(3) 0.4904(4) 0.0742(2) 0.0736(14) Uani 1 1 d .
H20G H 0.7866 0.5549 0.0980 0.110 Uiso 1 1 calc R
H20H H 0.8155 0.4895 0.0396 0.110 Uiso 1 1 calc R
H20I H 0.7988 0.4353 0.1060 0.110 Uiso 1 1 calc R
C204 C 0.4560(2) 0.4041(2) 0.17950(14) 0.0264(6) Uani 1 1 d .
H20J H 0.4397 0.4698 0.1566 0.032 Uiso 1 1 calc R
H20K H 0.4318 0.4069 0.2215 0.032 Uiso 1 1 calc R
C205 C 0.3965(2) 0.3226(2) 0.13487(14) 0.0301(6) Uani 1 1 d .
H20L H 0.4236 0.2555 0.1512 0.036 Uiso 1 1 calc R
H20M H 0.4049 0.3310 0.0885 0.036 Uiso 1 1 calc R
C206 C 0.2842(2) 0.3280(2) 0.13497(17) 0.0401(7) Uani 1 1 d .
H20N H 0.2477 0.2771 0.1030 0.048 Uiso 1 1 calc R
H20O H 0.2765 0.3086 0.1802 0.048 Uiso 1 1 calc R
C207 C 0.2333(3) 0.4270(3) 0.1175(2) 0.0581(10) Uani 1 1 d .
H20P H 0.2649 0.4775 0.1507 0.087 Uiso 1 1 calc R
H20Q H 0.1612 0.4208 0.1173 0.087 Uiso 1 1 calc R
H20R H 0.2403 0.4478 0.0729 0.087 Uiso 1 1 calc R
C208 C 0.6021(2) 0.29376(18) 0.23533(13) 0.0236(5) Uani 1 1 d .
H20S H 0.5809 0.2372 0.2036 0.028 Uiso 1 1 calc R
H20T H 0.6771 0.2922 0.2496 0.028 Uiso 1 1 calc R
C209 C 0.5595(2) 0.2760(2) 0.29640(14) 0.0298(6) Uani 1 1 d .
H20U H 0.4861 0.2609 0.2820 0.036 Uiso 1 1 calc R
H20V H 0.5679 0.3376 0.3244 0.036 Uiso 1 1 calc R
C210 C 0.6147(3) 0.1877(2) 0.33773(15) 0.0375(7) Uani 1 1 d .
H21A H 0.5758 0.1669 0.3708 0.045 Uiso 1 1 calc R
H21B H 0.6159 0.1298 0.3074 0.045 Uiso 1 1 calc R
C211 C 0.7225(3) 0.2119(3) 0.37459(16) 0.0439(8) Uani 1 1 d .
H21C H 0.7640 0.2233 0.3420 0.066 Uiso 1 1 calc R
H21D H 0.7505 0.1553 0.4038 0.066 Uiso 1 1 calc R
H21E H 0.7228 0.2727 0.4018 0.066 Uiso 1 1 calc R
C212 C 0.6116(2) 0.48146(19) 0.24226(13) 0.0266(6) Uani 1 1 d .
H21F H 0.5930 0.5438 0.2157 0.032 Uiso 1 1 calc R
H21G H 0.5772 0.4835 0.2799 0.032 Uiso 1 1 calc R
C213 C 0.7252(2) 0.4828(2) 0.27134(15) 0.0325(6) Uani 1 1 d .
H21H H 0.7613 0.4651 0.2361 0.039 Uiso 1 1 calc R
H21I H 0.7432 0.4325 0.3078 0.039 Uiso 1 1 calc R
C214 C 0.7569(2) 0.5877(2) 0.29867(15) 0.0360(7) Uani 1 1 d .
H21J H 0.7441 0.6363 0.2610 0.043 Uiso 1 1 calc R
H21K H 0.7144 0.6077 0.3298 0.043 Uiso 1 1 calc R
C215 C 0.8679(3) 0.5937(3) 0.33534(17) 0.0449(8) Uani 1 1 d .
H21L H 0.8787 0.5551 0.3772 0.067 Uiso 1 1 calc R
H21M H 0.8867 0.6642 0.3456 0.067 Uiso 1 1 calc R
H21N H 0.9101 0.5655 0.3069 0.067 Uiso 1 1 calc R
N300 N 0.9542(2) 0.2762(2) 0.49812(15) 0.0483(7) Uani 1 1 d .
O300 O 1.0605(2) 0.1798(2) 0.45384(14) 0.0571(7) Uani 1 1 d .
C300 C 0.8913(3) 0.2885(4) 0.5464(2) 0.0629(11) Uani 1 1 d .
H30A H 0.8936 0.2266 0.5729 0.094 Uiso 1 1 calc R
H30B H 0.8212 0.3022 0.5225 0.094 Uiso 1 1 calc R
H30C H 0.9170 0.3450 0.5764 0.094 Uiso 1 1 calc R
C301 C 0.9656(3) 0.3602(3) 0.4560(3) 0.0751(14) Uani 1 1 d .
H30D H 1.0187 0.4053 0.4806 0.113 Uiso 1 1 calc R
H30E H 0.9013 0.3971 0.4433 0.113 Uiso 1 1 calc R
H30F H 0.9846 0.3355 0.4156 0.113 Uiso 1 1 calc R
C302 C 1.0038(3) 0.1925(3) 0.4929(2) 0.0536(9) Uani 1 1 d .
H302 H 0.9957 0.1378 0.5211 0.064 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 V1 O4 . . 104.56(9) y
O1 V1 O5 . . 102.55(9) y
O4 V1 O5 . . 94.17(8) y
O1 V1 O8 . . 98.16(8) y
O4 V1 O8 . . 89.09(7) y
O5 V1 O8 . . 157.47(7) y
O1 V1 O9 . . 96.07(8) y
O4 V1 O9 . . 158.57(7) y
O5 V1 O9 . . 86.82(7) y
O8 V1 O9 . . 82.24(7) y
O1 V1 O7 . . 172.20(7) y
O4 V1 O7 . . 82.03(6) y
O5 V1 O7 . . 80.83(5) y
O8 V1 O7 . . 77.55(5) y
O9 V1 O7 . . 76.99(5) y
O2 V2 O6 . . 104.94(9) y
O2 V2 O4 . . 103.41(9) y
O6 V2 O4 . . 93.88(8) y
O2 V2 O9 . 3_666 97.28(8) y
O6 V2 O9 . 3_666 89.83(7) y
O4 V2 O9 . 3_666 157.23(7) y
O2 V2 O10 . . 95.90(8) y
O6 V2 O10 . . 158.45(8) y
O4 V2 O10 . . 86.41(7) y
O9 V2 O10 3_666 . 82.06(7) y
O2 V2 O7 . . 171.85(7) y
O6 V2 O7 . . 81.65(6) y
O4 V2 O7 . . 80.60(5) y
O9 V2 O7 3_666 . 77.73(5) y
O10 V2 O7 . . 77.13(5) y
O2 V2 V3 . 3_666 138.89(7) y
O6 V2 V3 . 3_666 34.27(5) y
O4 V2 V3 . 3_666 88.50(5) y
O9 V2 V3 3_666 3_666 81.98(5) y
O10 V2 V3 . 3_666 124.34(5) y
O7 V2 V3 . 3_666 47.406(12) y
O3 V3 O5 . . 104.24(9) y
O3 V3 O6 . 3_666 103.75(9) y
O5 V3 O6 . 3_666 93.84(8) y
O3 V3 O10 . . 96.74(8) y
O5 V3 O10 . . 89.44(7) y
O6 V3 O10 3_666 . 157.73(7) y
O3 V3 O8 . 3_666 96.38(8) y
O5 V3 O8 . 3_666 158.69(7) y
O6 V3 O8 3_666 3_666 86.36(7) y
O10 V3 O8 . 3_666 82.75(7) y
O3 V3 O7 . . 171.95(7) y
O5 V3 O7 . . 81.84(6) y
O6 V3 O7 3_666 . 80.83(5) y
O10 V3 O7 . . 77.85(5) y
O8 V3 O7 3_666 . 77.14(5) y
O3 V3 V2 . 3_666 136.81(7) y
O5 V3 V2 . 3_666 87.43(6) y
O6 V3 V2 3_666 3_666 33.24(5) y
O10 V3 V2 . 3_666 125.25(5) y
O8 V3 V2 3_666 3_666 81.08(5) y
O7 V3 V2 . 3_666 47.614(12) y
V1 O4 V2 . . 112.23(9) y
V3 O5 V1 . . 112.24(9) y
V2 O6 V3 . 3_666 112.50(9) y
V3 O7 V3 3_666 . 180 y
V3 O7 V1 3_666 . 94.960(17) y
V3 O7 V1 . . 85.040(17) y
V3 O7 V1 3_666 3_666 85.039(16) y
V3 O7 V1 . 3_666 94.961(17) y
V1 O7 V1 . 3_666 180 y
V3 O7 V2 3_666 3_666 95.020(15) y
V3 O7 V2 . 3_666 84.981(15) y
V1 O7 V2 . 3_666 94.900(15) y
V1 O7 V2 3_666 3_666 85.101(15) y
V3 O7 V2 3_666 . 84.979(15) y
V3 O7 V2 . . 95.020(15) y
V1 O7 V2 . . 85.101(15) y
V1 O7 V2 3_666 . 94.898(15) y
V2 O7 V2 3_666 . 180.00(2) y
C2 O8 V1 . . 119.16(14) y
C2 O8 V3 . 3_666 117.93(14) y
V1 O8 V3 . 3_666 109.84(8) y
C3 O9 V2 . 3_666 119.31(14) y
C3 O9 V1 . . 118.71(14) y
V2 O9 V1 3_666 . 109.73(8) y
C4 O10 V3 . . 118.76(14) y
C4 O10 V2 . . 118.80(14) y
V3 O10 V2 . . 109.47(7) y
C5 N1 C1 . . 123.4(2) y
C5 N1 H1 . . 118.3 ?
C1 N1 H1 . . 118.3 ?
C10 N2 C9 . . 117.0(3) y
N1 C1 C2 . . 108.8(2) y
N1 C1 C3 . . 110.1(2) y
C2 C1 C3 . . 111.1(2) y
N1 C1 C4 . 3_666 106.32(19) y
C2 C1 C4 . 3_666 110.5(2) y
C3 C1 C4 . 3_666 110.0(2) y
O8 C2 C1 . . 112.17(19) y
O8 C2 H2A . . 109.2 ?
C1 C2 H2A . . 109.2 ?
O8 C2 H2B . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
O9 C3 C1 . . 111.22(19) y
O9 C3 H3A . . 109.4 ?
C1 C3 H3A . . 109.4 ?
O9 C3 H3B . . 109.4 ?
C1 C3 H3B . . 109.4 ?
H3A C3 H3B . . 108 ?
O10 C4 C1 . 3_666 111.56(19) y
O10 C4 H4A . . 109.3 ?
C1 C4 H4A 3_666 . 109.3 ?
O10 C4 H4B . . 109.3 ?
C1 C4 H4B 3_666 . 109.3 ?
H4A C4 H4B . . 108 ?
O11 C5 N1 . . 124.2(3) y
O11 C5 C6 . . 119.2(3) y
N1 C5 C6 . . 116.6(3) y
C10 C6 C7 . . 118.6(3) y
C10 C6 C5 . . 116.9(3) y
C7 C6 C5 . . 124.5(3) y
C8 C7 C6 . . 117.6(3) y
C8 C7 H7 . . 121.2 ?
C6 C7 H7 . . 121.2 ?
C9 C8 C7 . . 119.5(3) y
C9 C8 H8 . . 120.3 ?
C7 C8 H8 . . 120.3 ?
N2 C9 C8 . . 123.4(3) y
N2 C9 H9 . . 118.3 ?
C8 C9 H9 . . 118.3 ?
N2 C10 C6 . . 123.8(3) y
N2 C10 H10 . . 118.1 ?
C6 C10 H10 . . 118.1 ?
C212 N200 C204 . . 106.24(19) y
C212 N200 C208 . . 110.39(19) y
C204 N200 C208 . . 111.5(2) y
C212 N200 C200 . . 111.4(2) y
C204 N200 C200 . . 111.6(2) y
C208 N200 C200 . . 105.76(18) y
C201 C200 N200 . . 116.2(2) y
C201 C200 H20A . . 108.2 ?
N200 C200 H20A . . 108.2 ?
C201 C200 H20B . . 108.2 ?
N200 C200 H20B . . 108.2 ?
H20A C200 H20B . . 107.4 ?
C200 C201 C202 . . 110.8(2) y
C200 C201 H20C . . 109.5 ?
C202 C201 H20C . . 109.5 ?
C200 C201 H20D . . 109.5 ?
C202 C201 H20D . . 109.5 ?
H20C C201 H20D . . 108.1 ?
C201 C202 C203 . . 112.2(3) y
C201 C202 H20E . . 109.2 ?
C203 C202 H20E . . 109.2 ?
C201 C202 H20F . . 109.2 ?
C203 C202 H20F . . 109.2 ?
H20E C202 H20F . . 107.9 ?
C202 C203 H20G . . 109.5 ?
C202 C203 H20H . . 109.5 ?
H20G C203 H20H . . 109.5 ?
C202 C203 H20I . . 109.5 ?
H20G C203 H20I . . 109.5 ?
H20H C203 H20I . . 109.5 ?
N200 C204 C205 . . 116.3(2) y
N200 C204 H20J . . 108.2 ?
C205 C204 H20J . . 108.2 ?
N200 C204 H20K . . 108.2 ?
C205 C204 H20K . . 108.2 ?
H20J C204 H20K . . 107.4 ?
C204 C205 C206 . . 110.8(2) y
C204 C205 H20L . . 109.5 ?
C206 C205 H20L . . 109.5 ?
C204 C205 H20M . . 109.5 ?
C206 C205 H20M . . 109.5 ?
H20L C205 H20M . . 108.1 ?
C207 C206 C205 . . 116.7(3) y
C207 C206 H20N . . 108.1 ?
C205 C206 H20N . . 108.1 ?
C207 C206 H20O . . 108.1 ?
C205 C206 H20O . . 108.1 ?
H20N C206 H20O . . 107.3 ?
C206 C207 H20P . . 109.5 ?
C206 C207 H20Q . . 109.5 ?
H20P C207 H20Q . . 109.5 ?
C206 C207 H20R . . 109.5 ?
H20P C207 H20R . . 109.5 ?
H20Q C207 H20R . . 109.5 ?
C209 C208 N200 . . 115.6(2) y
C209 C208 H20S . . 108.4 ?
N200 C208 H20S . . 108.4 ?
C209 C208 H20T . . 108.4 ?
N200 C208 H20T . . 108.4 ?
H20S C208 H20T . . 107.4 ?
C208 C209 C210 . . 110.1(2) y
C208 C209 H20U . . 109.6 ?
C210 C209 H20U . . 109.6 ?
C208 C209 H20V . . 109.6 ?
C210 C209 H20V . . 109.6 ?
H20U C209 H20V . . 108.1 ?
C211 C210 C209 . . 113.7(3) y
C211 C210 H21A . . 108.8 ?
C209 C210 H21A . . 108.8 ?
C211 C210 H21B . . 108.8 ?
C209 C210 H21B . . 108.8 ?
H21A C210 H21B . . 107.7 ?
C210 C211 H21C . . 109.5 ?
C210 C211 H21D . . 109.5 ?
H21C C211 H21D . . 109.5 ?
C210 C211 H21E . . 109.5 ?
H21C C211 H21E . . 109.5 ?
H21D C211 H21E . . 109.5 ?
C213 C212 N200 . . 116.3(2) y
C213 C212 H21F . . 108.2 ?
N200 C212 H21F . . 108.2 ?
C213 C212 H21G . . 108.2 ?
N200 C212 H21G . . 108.2 ?
H21F C212 H21G . . 107.4 ?
C212 C213 C214 . . 109.2(2) y
C212 C213 H21H . . 109.8 ?
C214 C213 H21H . . 109.8 ?
C212 C213 H21I . . 109.8 ?
C214 C213 H21I . . 109.8 ?
H21H C213 H21I . . 108.3 ?
C215 C214 C213 . . 113.0(3) y
C215 C214 H21J . . 109 ?
C213 C214 H21J . . 109 ?
C215 C214 H21K . . 109 ?
C213 C214 H21K . . 109 ?
H21J C214 H21K . . 107.8 ?
C214 C215 H21L . . 109.5 ?
C214 C215 H21M . . 109.5 ?
H21L C215 H21M . . 109.5 ?
C214 C215 H21N . . 109.5 ?
H21L C215 H21N . . 109.5 ?
H21M C215 H21N . . 109.5 ?
C302 N300 C301 . . 118.5(3) y
C302 N300 C300 . . 122.7(3) y
C301 N300 C300 . . 118.8(3) y
N300 C300 H30A . . 109.5 ?
N300 C300 H30B . . 109.5 ?
H30A C300 H30B . . 109.5 ?
N300 C300 H30C . . 109.5 ?
H30A C300 H30C . . 109.5 ?
H30B C300 H30C . . 109.5 ?
N300 C301 H30D . . 109.5 ?
N300 C301 H30E . . 109.5 ?
H30D C301 H30E . . 109.5 ?
N300 C301 H30F . . 109.5 ?
H30D C301 H30F . . 109.5 ?
H30E C301 H30F . . 109.5 ?
O300 C302 N300 . . 124.9(4) y
O300 C302 H302 . . 117.6 ?
N300 C302 H302 . . 117.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
V1 O1 . 1.6049(17) y
V1 O4 . 1.7948(18) y
V1 O5 . 1.8438(18) y
V1 O8 . 2.0037(17) y
V1 O9 . 2.0408(17) y
V1 O7 . 2.2394(5) y
V2 O2 . 1.6023(18) y
V2 O6 . 1.7954(17) y
V2 O4 . 1.8570(18) y
V2 O9 3_666 1.9978(17) y
V2 O10 . 2.0367(17) y
V2 O7 . 2.2440(5) y
V2 V3 3_666 3.0264(6) y
V3 O3 . 1.6041(18) y
V3 O5 . 1.7998(18) y
V3 O6 3_666 1.8444(18) y
V3 O10 . 2.0098(17) y
V3 O8 3_666 2.0275(17) y
V3 O7 . 2.2366(5) y
V3 V2 3_666 3.0265(6) y
O6 V3 3_666 1.8443(18) y
O7 V3 3_666 2.2365(5) y
O7 V1 3_666 2.2395(5) y
O7 V2 3_666 2.2440(5) y
O8 C2 . 1.422(3) y
O8 V3 3_666 2.0274(17) y
O9 C3 . 1.428(3) y
O9 V2 3_666 1.9979(17) y
O10 C4 . 1.424(3) y
O11 C5 . 1.241(4) y
N1 C5 . 1.349(4) y
N1 C1 . 1.474(3) y
N1 H1 . 0.88 ?
N2 C10 . 1.322(4) y
N2 C9 . 1.340(5) y
C1 C2 . 1.531(4) y
C1 C3 . 1.532(3) y
C1 C4 3_666 1.535(3) y
C2 H2a . 0.99 ?
C2 H2b . 0.99 ?
C3 H3a . 0.99 ?
C3 H3b . 0.99 ?
C4 C1 3_666 1.535(3) y
C4 H4a . 0.99 ?
C4 H4b . 0.99 ?
C5 C6 . 1.503(4) y
C6 C10 . 1.384(4) y
C6 C7 . 1.392(4) y
C7 C8 . 1.382(4) y
C7 H7 . 0.95 ?
C8 C9 . 1.371(5) y
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
C10 H10 . 0.95 ?
N200 C212 . 1.517(3) y
N200 C204 . 1.518(3) y
N200 C208 . 1.523(3) y
N200 C200 . 1.525(3) y
C200 C201 . 1.512(4) y
C200 H20a . 0.99 ?
C200 H20b . 0.99 ?
C201 C202 . 1.517(4) y
C201 H20c . 0.99 ?
C201 H20d . 0.99 ?
C202 C203 . 1.519(5) y
C202 H20e . 0.99 ?
C202 H20f . 0.99 ?
C203 H20g . 0.98 ?
C203 H20h . 0.98 ?
C203 H20i . 0.98 ?
C204 C205 . 1.521(4) y
C204 H20j . 0.99 ?
C204 H20k . 0.99 ?
C205 C206 . 1.525(4) y
C205 H20l . 0.99 ?
C205 H20m . 0.99 ?
C206 C207 . 1.487(5) y
C206 H20n . 0.99 ?
C206 H20o . 0.99 ?
C207 H20p . 0.98 ?
C207 H20q . 0.98 ?
C207 H20r . 0.98 ?
C208 C209 . 1.514(3) y
C208 H20s . 0.99 ?
C208 H20t . 0.99 ?
C209 C210 . 1.535(4) y
C209 H20u . 0.99 ?
C209 H20v . 0.99 ?
C210 C211 . 1.515(5) y
C210 H21a . 0.99 ?
C210 H21b . 0.99 ?
C211 H21c . 0.98 ?
C211 H21d . 0.98 ?
C211 H21e . 0.98 ?
C212 C213 . 1.515(4) y
C212 H21f . 0.99 ?
C212 H21g . 0.99 ?
C213 C214 . 1.524(4) y
C213 H21h . 0.99 ?
C213 H21i . 0.99 ?
C214 C215 . 1.520(4) y
C214 H21j . 0.99 ?
C214 H21k . 0.99 ?
C215 H21l . 0.98 ?
C215 H21m . 0.98 ?
C215 H21n . 0.98 ?
N300 C302 . 1.315(5) y
N300 C301 . 1.440(5) y
N300 C300 . 1.457(4) y
O300 C302 . 1.243(4) y
C300 H30a . 0.98 ?
C300 H30b . 0.98 ?
C300 H30c . 0.98 ?
C301 H30d . 0.98 ?
C301 H30e . 0.98 ?
C301 H30f . 0.98 ?
C302 H302 . 0.95 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 V1 O4 V2 . . 174.08(9)
O5 V1 O4 V2 . . -81.8(1)
O8 V1 O4 V2 . . 75.88(9)
O9 V1 O4 V2 . . 10.1(3)
O7 V1 O4 V2 . . -1.67(7)
O2 V2 O4 V1 . . 174.44(10)
O6 V2 O4 V1 . . -79.19(10)
O9 V2 O4 V1 3_666 . 19.7(2)
O10 V2 O4 V1 . . 79.22(9)
O7 V2 O4 V1 . . 1.68(7)
V3 V2 O4 V1 3_666 . -45.33(8)
O3 V3 O5 V1 . . -172.8(1)
O6 V3 O5 V1 3_666 . 81.97(10)
O10 V3 O5 V1 . . -75.98(9)
O8 V3 O5 V1 3_666 . -7.8(3)
O7 V3 O5 V1 . . 1.82(7)
V2 V3 O5 V1 3_666 . 49.34(8)
O1 V1 O5 V3 . . -174.66(10)
O4 V1 O5 V3 . . 79.41(10)
O8 V1 O5 V3 . . -18.3(2)
O9 V1 O5 V3 . . -79.14(9)
O7 V1 O5 V3 . . -1.82(7)
O2 V2 O6 V3 . 3_666 -173.4(1)
O4 V2 O6 V3 . 3_666 81.6(1)
O9 V2 O6 V3 3_666 3_666 -75.92(10)
O10 V2 O6 V3 . 3_666 -8.5(3)
O7 V2 O6 V3 . 3_666 1.71(8)
O5 V3 O7 V1 . . -1.39(6)
O6 V3 O7 V1 3_666 . -96.65(6)
O10 V3 O7 V1 . . 89.80(5)
O8 V3 O7 V1 3_666 . 175.02(5)
V2 V3 O7 V1 3_666 . -95.375(15)
O5 V3 O7 V1 . 3_666 178.61(6)
O6 V3 O7 V1 3_666 3_666 83.35(6)
O10 V3 O7 V1 . 3_666 -90.20(5)
O8 V3 O7 V1 3_666 3_666 -4.98(5)
V2 V3 O7 V1 3_666 3_666 84.625(15)
O5 V3 O7 V2 . 3_666 93.99(6)
O6 V3 O7 V2 3_666 3_666 -1.27(6)
O10 V3 O7 V2 . 3_666 -174.82(5)
O8 V3 O7 V2 3_666 3_666 -89.60(5)
O5 V3 O7 V2 . . -86.01(6)
O6 V3 O7 V2 3_666 . 178.73(6)
O10 V3 O7 V2 . . 5.17(5)
O8 V3 O7 V2 3_666 . 90.40(5)
V2 V3 O7 V2 3_666 . 180
O4 V1 O7 V3 . 3_666 85.80(6)
O5 V1 O7 V3 . 3_666 -178.64(6)
O8 V1 O7 V3 . 3_666 -5.03(5)
O9 V1 O7 V3 . 3_666 -89.81(5)
O4 V1 O7 V3 . . -94.20(6)
O5 V1 O7 V3 . . 1.36(6)
O8 V1 O7 V3 . . 174.97(5)
O9 V1 O7 V3 . . 90.19(5)
O4 V1 O7 V1 . 3_666 50(6)
O5 V1 O7 V1 . 3_666 145(6)
O8 V1 O7 V1 . 3_666 -41(47)
O9 V1 O7 V1 . 3_666 -126(6)
O4 V1 O7 V2 . 3_666 -178.71(6)
O5 V1 O7 V2 . 3_666 -83.16(6)
O8 V1 O7 V2 . 3_666 90.46(5)
O9 V1 O7 V2 . 3_666 5.67(5)
O4 V1 O7 V2 . . 1.29(6)
O5 V1 O7 V2 . . 96.85(6)
O8 V1 O7 V2 . . -89.54(5)
O9 V1 O7 V2 . . -174.33(5)
O6 V2 O7 V3 . 3_666 -1.30(6)
O4 V2 O7 V3 . 3_666 -96.68(6)
O9 V2 O7 V3 3_666 3_666 90.35(5)
O10 V2 O7 V3 . 3_666 174.88(5)
O6 V2 O7 V3 . . 178.70(6)
O4 V2 O7 V3 . . 83.32(6)
O9 V2 O7 V3 3_666 . -89.65(5)
O10 V2 O7 V3 . . -5.12(5)
V3 V2 O7 V3 3_666 . 180
O6 V2 O7 V1 . . 94.13(6)
O4 V2 O7 V1 . . -1.25(6)
O9 V2 O7 V1 3_666 . -174.22(5)
O10 V2 O7 V1 . . -89.69(5)
V3 V2 O7 V1 3_666 . 95.431(17)
O6 V2 O7 V1 . 3_666 -85.87(6)
O4 V2 O7 V1 . 3_666 178.75(6)
O9 V2 O7 V1 3_666 3_666 5.78(5)
O10 V2 O7 V1 . 3_666 90.31(5)
V3 V2 O7 V1 3_666 3_666 -84.568(16)
O1 V1 O8 C2 . . 38.76(17)
O4 V1 O8 C2 . . 143.34(16)
O5 V1 O8 C2 . . -118.0(2)
O9 V1 O8 C2 . . -56.31(16)
O7 V1 O8 C2 . . -134.61(16)
O1 V1 O8 V3 . 3_666 179.25(9)
O4 V1 O8 V3 . 3_666 -76.16(9)
O5 V1 O8 V3 . 3_666 22.5(2)
O9 V1 O8 V3 . 3_666 84.19(8)
O7 V1 O8 V3 . 3_666 5.88(6)
O1 V1 O9 C3 . . -41.01(17)
O4 V1 O9 C3 . . 123.4(2)
O5 V1 O9 C3 . . -143.30(16)
O8 V1 O9 C3 . . 56.44(16)
O7 V1 O9 C3 . . 135.38(16)
O1 V1 O9 V2 . 3_666 176.86(9)
O4 V1 O9 V2 . 3_666 -18.7(2)
O5 V1 O9 V2 . 3_666 74.57(8)
O8 V1 O9 V2 . 3_666 -85.69(8)
O7 V1 O9 V2 . 3_666 -6.75(6)
O3 V3 O10 C4 . . -39.01(17)
O5 V3 O10 C4 . . -143.28(16)
O6 V3 O10 C4 3_666 . 117.9(2)
O8 V3 O10 C4 3_666 . 56.60(16)
O7 V3 O10 C4 . . 134.95(16)
V2 V3 O10 C4 3_666 . 130.27(14)
O3 V3 O10 V2 . . -179.98(9)
O5 V3 O10 V2 . . 75.75(8)
O6 V3 O10 V2 3_666 . -23.0(2)
O8 V3 O10 V2 3_666 . -84.37(8)
O7 V3 O10 V2 . . -6.03(6)
V2 V3 O10 V2 3_666 . -10.71(10)
O2 V2 O10 C4 . . 40.77(17)
O6 V2 O10 C4 . . -124.6(2)
O4 V2 O10 C4 . . 143.91(16)
O9 V2 O10 C4 3_666 . -55.78(16)
O7 V2 O10 C4 . . -134.93(16)
V3 V2 O10 C4 3_666 . -130.37(14)
O2 V2 O10 V3 . . -178.27(9)
O6 V2 O10 V3 . . 16.4(2)
O4 V2 O10 V3 . . -75.14(8)
O9 V2 O10 V3 3_666 . 85.17(8)
O7 V2 O10 V3 . . 6.02(6)
V3 V2 O10 V3 3_666 . 10.59(10)
C5 N1 C1 C2 . . 54.8(3)
C5 N1 C1 C3 . . -67.1(3)
C5 N1 C1 C4 . 3_666 173.8(2)
V1 O8 C2 C1 . . 68.7(2)
V3 O8 C2 C1 3_666 . -68.6(2)
N1 C1 C2 O8 . . 178.01(19)
C3 C1 C2 O8 . . -60.7(3)
C4 C1 C2 O8 3_666 . 61.7(3)
V2 O9 C3 C1 3_666 . 70.3(2)
V1 O9 C3 C1 . . -68.2(2)
N1 C1 C3 O9 . . -178.90(19)
C2 C1 C3 O9 . . 60.5(3)
C4 C1 C3 O9 3_666 . -62.1(3)
V3 O10 C4 C1 . 3_666 -68.9(2)
V2 O10 C4 C1 . 3_666 68.4(2)
C1 N1 C5 O11 . . 10.8(5)
C1 N1 C5 C6 . . -169.5(2)
O11 C5 C6 C10 . . -35.1(4)
N1 C5 C6 C10 . . 145.2(3)
O11 C5 C6 C7 . . 143.7(3)
N1 C5 C6 C7 . . -36.0(4)
C10 C6 C7 C8 . . 2.7(5)
C5 C6 C7 C8 . . -176.2(3)
C6 C7 C8 C9 . . -1.8(5)
C10 N2 C9 C8 . . 1.4(5)
C7 C8 C9 N2 . . -0.3(5)
C9 N2 C10 C6 . . -0.4(5)
C7 C6 C10 N2 . . -1.7(5)
C5 C6 C10 N2 . . 177.3(3)
C212 N200 C200 C201 . . -56.4(3)
C204 N200 C200 C201 . . 62.2(3)
C208 N200 C200 C201 . . -176.3(2)
N200 C200 C201 C202 . . 167.6(2)
C200 C201 C202 C203 . . -70.5(4)
C212 N200 C204 C205 . . -179.8(2)
C208 N200 C204 C205 . . -59.5(3)
C200 N200 C204 C205 . . 58.5(3)
N200 C204 C205 C206 . . 165.3(2)
C204 C205 C206 C207 . . 54.0(4)
C212 N200 C208 C209 . . 64.4(3)
C204 N200 C208 C209 . . -53.4(3)
C200 N200 C208 C209 . . -174.9(2)
N200 C208 C209 C210 . . -167.5(2)
C208 C209 C210 C211 . . 71.8(3)
C204 N200 C212 C213 . . 176.0(2)
C208 N200 C212 C213 . . 55.0(3)
C200 N200 C212 C213 . . -62.2(3)
N200 C212 C213 C214 . . 165.6(2)
C212 C213 C214 C215 . . 174.1(3)
C301 N300 C302 O300 . . -0.2(6)
C300 N300 C302 O300 . . -177.8(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182233
