#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/05/7010539.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_7010539
loop_
_publ_author_name
'Xiong, Ren-Gen'
'Xie, Yong-Rong'
'You, Xiao-Zeng'
'Che, Chi-Ming'
_publ_section_title
;
 An unprecedented 2-D rhombic molecular grid with a triangular cavity
 and a V4O6 cluster as the corner unit
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              777
_journal_paper_doi               10.1039/b010231h
_journal_year                    2001
_chemical_formula_sum            'C24 H24 N4 O18 V4'
_chemical_formula_weight         860.23
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.566(11)
_cell_angle_beta                 97.065(10)
_cell_angle_gamma                99.265(12)
_cell_formula_units_Z            2
_cell_length_a                   7.236(4)
_cell_length_b                   12.550(7)
_cell_length_c                   16.764(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1473.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6150
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.324
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.771
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.771
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.323
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                3749
_reflns_number_total             5182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010231h.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010539
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
V1 V 1.01912(12) 0.92373(7) 0.05521(5) 0.0199(3) Uani 1 1 d . . .
V2 V 1.19394(12) 0.87242(7) -0.12854(5) 0.0171(3) Uani 1 1 d . . .
V3 V 0.15949(12) 0.60455(7) 0.35248(5) 0.0176(3) Uani 1 1 d . . .
V4 V 0.12467(13) 0.42417(8) 0.49505(6) 0.0238(3) Uani 1 1 d . . .
O9 O 0.0473(5) 0.5339(3) 0.4335(2) 0.0185(8) Uani 1 1 d . . .
O10 O 1.1243(5) 0.9613(3) -0.0400(2) 0.0170(7) Uani 1 1 d . . .
O5 O 0.8340(6) 0.8511(3) 0.1242(2) 0.0311(10) Uani 1 1 d . . .
O7W O 1.0009(5) 0.8253(3) -0.1854(2) 0.0293(9) Uani 1 1 d . . .
O3 O 0.3108(5) 0.4881(3) 0.3291(2) 0.0258(9) Uani 1 1 d . . .
O7 O 0.1411(6) 0.2786(3) 0.5362(3) 0.0334(10) Uani 1 1 d . . .
O5W O 1.1797(6) 0.9839(3) 0.1279(3) 0.0316(9) Uani 1 1 d . . .
O3W O 0.4001(7) 0.6716(4) 0.4557(3) 0.0299(10) Uani 1 1 d . . .
H3WA H 0.3570 0.6831 0.4984 0.045 Uiso 1 1 calc R . .
O1 O 1.1094(5) 0.7759(3) 0.0503(2) 0.0261(9) Uani 1 1 d . . .
O4 O 0.2328(6) 0.3511(3) 0.3982(2) 0.0309(9) Uani 1 1 d . . .
O2W O 0.3235(6) 0.4816(4) 0.5454(3) 0.0371(10) Uani 1 1 d . . .
O6W O 0.7805(8) 0.8143(5) -0.0482(4) 0.0323(14) Uani 1 1 d . . .
H6WA H 0.6881 0.8443 -0.0535 0.048 Uiso 1 1 calc R . .
N3 N 0.3603(6) 0.6999(3) 0.2916(3) 0.0205(10) Uani 1 1 d . . .
O1W O -0.1486(7) 0.3105(4) 0.4233(3) 0.0354(11) Uani 1 1 d . . .
H1WA H -0.2334 0.3086 0.4516 0.053 Uiso 1 1 calc R . .
O2 O 1.1993(6) 0.7414(3) -0.0710(3) 0.0359(10) Uani 1 1 d . . .
O4W O 0.0052(5) 0.5715(3) 0.2738(2) 0.0314(9) Uani 1 1 d . . .
O8W O 1.4834(7) 0.9156(4) -0.0618(3) 0.0387(12) Uani 1 1 d . . .
H8WA H 1.5394 0.8645 -0.0708 0.058 Uiso 1 1 calc R . .
C22 C 1.1718(7) 0.7196(4) -0.0026(3) 0.0197(11) Uani 1 1 d . . .
C23 C 0.3170(7) 0.3949(4) 0.3473(3) 0.0228(12) Uani 1 1 d . . .
C24 C 0.7296(7) 0.8944(4) 0.1655(3) 0.0208(11) Uani 1 1 d . . .
C25 C 0.4244(8) 0.8445(4) 0.2156(3) 0.0240(12) Uani 1 1 d . . .
H25A H 0.3833 0.9024 0.1936 0.029 Uiso 1 1 calc R . .
C26 C -0.0072(9) 0.0426(5) 0.6262(4) 0.0398(16) Uani 1 1 d . . .
H26A H -0.1135 0.0599 0.6473 0.048 Uiso 1 1 calc R . .
C27 C 0.6005(7) 0.8233(4) 0.2082(3) 0.0192(11) Uani 1 1 d . . .
C28 C 0.0461(8) 0.2235(4) 0.5775(3) 0.0236(12) Uani 1 1 d . . .
C29 C 0.6547(7) 0.7365(4) 0.2429(3) 0.0217(11) Uani 1 1 d . . .
H29A H 0.7715 0.7168 0.2372 0.026 Uiso 1 1 calc R . .
C30 C 1.2106(7) 0.6105(4) 0.0150(3) 0.0213(11) Uani 1 1 d . . .
C32 C 0.3086(8) 0.7806(4) 0.2554(3) 0.0246(12) Uani 1 1 d . . .
H32A H 0.1865 0.7941 0.2573 0.030 Uiso 1 1 calc R . .
C33 C 1.2555(9) 0.5364(5) -0.0450(4) 0.0343(14) Uani 1 1 d . . .
H33A H 1.2689 0.5542 -0.0964 0.041 Uiso 1 1 calc R . .
N4 N 0.1906(8) -0.0874(4) 0.6056(4) 0.0398(13) Uani 1 1 d . . .
N1 N 1.2649(7) 0.4052(4) 0.0445(3) 0.0329(12) Uani 1 1 d . . .
C36 C 1.1949(9) 0.5803(5) 0.0894(4) 0.0333(14) Uani 1 1 d . . .
H36A H 1.1641 0.6282 0.1308 0.040 Uiso 1 1 calc R . .
C37 C 0.5345(8) 0.6812(4) 0.2851(3) 0.0247(12) Uani 1 1 d . . .
H37A H 0.5758 0.6266 0.3113 0.030 Uiso 1 1 calc R . .
C38 C 0.2562(9) 0.0862(5) 0.5616(4) 0.0394(16) Uani 1 1 d . . .
H38A H 0.3351 0.1329 0.5364 0.047 Uiso 1 1 calc R . .
C40 C 0.0984(8) 0.1164(4) 0.5882(3) 0.0231(12) Uani 1 1 d . . .
C41 C 1.2253(10) 0.4775(5) 0.1027(4) 0.0377(15) Uani 1 1 d . . .
H41A H 1.2177 0.4582 0.1541 0.045 Uiso 1 1 calc R . .
C43 C 1.2795(9) 0.4356(5) -0.0264(4) 0.0372(15) Uani 1 1 d . . .
H43A H 1.3082 0.3857 -0.0670 0.045 Uiso 1 1 calc R . .
C45 C 0.0443(10) -0.0558(5) 0.6326(5) 0.0473(18) Uani 1 1 d . . .
H45A H -0.0307 -0.1040 0.6583 0.057 Uiso 1 1 calc R . .
C46 C 0.2961(9) -0.0151(5) 0.5730(5) 0.0446(17) Uani 1 1 d . . .
H46A H 0.4062 -0.0334 0.5562 0.054 Uiso 1 1 calc R . .
C10A C 0.4389(8) 0.3319(4) 0.3020(3) 0.0234(12) Uani 1 1 d . . .
C42A C 0.4012(8) 0.2204(4) 0.2892(4) 0.0301(14) Uani 1 1 d . . .
H42A H 0.3028 0.1829 0.3110 0.036 Uiso 1 1 calc R . .
C39A C 0.5928(8) 0.3828(4) 0.2721(3) 0.0269(13) Uani 1 1 d . . .
H39A H 0.6257 0.4586 0.2812 0.032 Uiso 1 1 calc R . .
C20A C 0.5099(8) 0.1642(5) 0.2437(4) 0.0295(13) Uani 1 1 d . . .
H20A H 0.4813 0.0883 0.2346 0.035 Uiso 1 1 calc R . .
C31A C 0.6956(8) 0.3219(4) 0.2294(3) 0.0266(12) Uani 1 1 d . . .
H31A H 0.8013 0.3574 0.2110 0.032 Uiso 1 1 calc R . .
N2 N 0.6529(6) 0.2131(3) 0.2124(3) 0.0199(9) Uani 1 1 d . . .
O8 O -0.0887(6) 0.2494(3) 0.6102(2) 0.0294(9) Uani 1 1 d . . .
O6 O 0.7127(5) 0.9931(3) 0.1750(2) 0.0279(9) Uani 1 1 d . . .
H3 H 1.489(14) 0.960(7) -0.039(5) 0.06(3) Uiso 1 1 d . . .
H9 H 0.790(10) 0.779(5) -0.050(4) 0.00(2) Uiso 1 1 d . . .
H10 H 0.455(8) 0.641(5) 0.454(4) 0.011(19) Uiso 1 1 d . . .
H15 H -0.136(11) 0.335(6) 0.392(5) 0.04(3) 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
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5W V1 O10 102.93(19) . . ?
O5W V1 O10 100.98(18) . 2_775 ?
O10 V1 O10 84.77(15) . 2_775 ?
O5W V1 O5 97.6(2) . . ?
O10 V1 O5 159.37(17) . . ?
O10 V1 O5 92.96(15) 2_775 . ?
O5W V1 O1 94.44(18) . . ?
O10 V1 O1 94.62(14) . . ?
O10 V1 O1 164.31(15) 2_775 . ?
O5 V1 O1 82.07(15) . . ?
O5W V1 O6W 173.5(2) . . ?
O10 V1 O6W 80.73(18) . . ?
O10 V1 O6W 84.67(17) 2_775 . ?
O5 V1 O6W 78.64(19) . . ?
O1 V1 O6W 79.78(18) . . ?
O5W V1 V1 106.29(16) . 2_775 ?
O10 V1 V1 42.41(10) . 2_775 ?
O10 V1 V1 42.37(10) 2_775 2_775 ?
O5 V1 V1 131.94(12) . 2_775 ?
O1 V1 V1 134.95(12) . 2_775 ?
O6W V1 V1 80.10(15) . 2_775 ?
O7W V2 O10 103.86(18) . . ?
O7W V2 O6 102.07(19) . 2_775 ?
O10 V2 O6 89.77(15) . 2_775 ?
O7W V2 O2 96.0(2) . . ?
O10 V2 O2 94.94(16) . . ?
O6 V2 O2 159.71(18) 2_775 . ?
O7W V2 N2 91.06(19) . 2_765 ?
O10 V2 N2 165.07(16) . 2_765 ?
O6 V2 N2 86.40(16) 2_775 2_765 ?
O2 V2 N2 84.00(16) . 2_765 ?
O7W V2 O8W 169.84(19) . . ?
O10 V2 O8W 85.97(16) . . ?
O6 V2 O8W 80.27(19) 2_775 . ?
O2 V2 O8W 80.4(2) . . ?
N2 V2 O8W 79.16(17) 2_765 . ?
O4W V3 O9 104.47(19) . . ?
O4W V3 O3 98.02(19) . . ?
O9 V3 O3 92.53(15) . . ?
O4W V3 O8 96.53(19) . 2_566 ?
O9 V3 O8 94.45(15) . 2_566 ?
O3 V3 O8 161.75(17) . 2_566 ?
O4W V3 N3 93.56(19) . . ?
O9 V3 N3 161.95(17) . . ?
O3 V3 N3 84.08(15) . . ?
O8 V3 N3 84.08(16) 2_566 . ?
O4W V3 O3W 171.58(19) . . ?
O9 V3 O3W 83.60(17) . . ?
O3 V3 O3W 83.81(18) . . ?
O8 V3 O3W 80.25(18) 2_566 . ?
N3 V3 O3W 78.42(17) . . ?
O2W V4 O9 102.0(2) . 2_566 ?
O2W V4 O9 104.16(19) . . ?
O9 V4 O9 85.59(15) 2_566 . ?
O2W V4 O7 92.7(2) . . ?
O9 V4 O7 94.83(15) 2_566 . ?
O9 V4 O7 162.69(17) . . ?
O2W V4 O4 95.7(2) . . ?
O9 V4 O4 162.24(17) 2_566 . ?
O9 V4 O4 91.76(15) . . ?
O7 V4 O4 82.56(16) . . ?
O2W V4 O1W 169.8(2) . . ?
O9 V4 O1W 82.73(17) 2_566 . ?
O9 V4 O1W 85.13(17) . . ?
O7 V4 O1W 77.78(18) . . ?
O4 V4 O1W 79.55(18) . . ?
O2W V4 V4 107.99(17) . 2_566 ?
O9 V4 V4 43.09(10) 2_566 2_566 ?
O9 V4 V4 42.50(10) . 2_566 ?
O7 V4 V4 135.34(12) . 2_566 ?
O4 V4 V4 131.78(13) . 2_566 ?
O1W V4 V4 81.73(13) . 2_566 ?
V3 O9 V4 131.73(18) . 2_566 ?
V3 O9 V4 131.35(18) . . ?
V4 O9 V4 94.41(15) 2_566 . ?
V2 O10 V1 131.10(18) . . ?
V2 O10 V1 122.64(18) . 2_775 ?
V1 O10 V1 95.23(15) . 2_775 ?
C24 O5 V1 127.8(3) . . ?
C23 O3 V3 136.7(3) . . ?
C28 O7 V4 133.7(3) . . ?
V3 O3W H3WA 109.5 . . ?
V3 O3W H10 107(6) . . ?
H3WA O3W H10 118.2 . . ?
C22 O1 V1 133.1(3) . . ?
C23 O4 V4 128.6(3) . . ?
V1 O6W H6WA 109.5 . . ?
V1 O6W H9 109(9) . . ?
H6WA O6W H9 135.2 . . ?
C32 N3 C37 116.1(5) . . ?
C32 N3 V3 119.5(3) . . ?
C37 N3 V3 124.4(3) . . ?
V4 O1W H1WA 109.5 . . ?
V4 O1W H15 88(7) . . ?
H1WA O1W H15 130.8 . . ?
C22 O2 V2 135.8(3) . . ?
V2 O8W H8WA 109.5 . . ?
V2 O8W H3 107(9) . . ?
H8WA O8W H3 142.3 . . ?
O1 C22 O2 127.1(5) . . ?
O1 C22 C30 117.1(5) . . ?
O2 C22 C30 115.7(4) . . ?
O4 C23 O3 127.0(5) . . ?
O4 C23 C10A 118.0(5) . . ?
O3 C23 C10A 115.1(5) . . ?
O5 C24 O6 127.5(5) . . ?
O5 C24 C27 118.1(4) . . ?
O6 C24 C27 114.4(5) . . ?
C27 C25 C32 119.6(5) . . ?
C27 C25 H25A 120.2 . . ?
C32 C25 H25A 120.2 . . ?
C45 C26 C40 119.8(6) . . ?
C45 C26 H26A 120.1 . . ?
C40 C26 H26A 120.1 . . ?
C25 C27 C29 117.6(5) . . ?
C25 C27 C24 119.9(5) . . ?
C29 C27 C24 122.5(5) . . ?
O7 C28 O8 126.1(5) . . ?
O7 C28 C40 116.3(5) . . ?
O8 C28 C40 117.6(5) . . ?
C37 C29 C27 118.7(5) . . ?
C37 C29 H29A 120.6 . . ?
C27 C29 H29A 120.6 . . ?
C36 C30 C33 118.4(5) . . ?
C36 C30 C22 120.9(5) . . ?
C33 C30 C22 120.6(5) . . ?
N3 C32 C25 123.6(5) . . ?
N3 C32 H32A 118.2 . . ?
C25 C32 H32A 118.2 . . ?
C43 C33 C30 117.9(6) . . ?
C43 C33 H33A 121.1 . . ?
C30 C33 H33A 121.1 . . ?
C45 N4 C46 115.3(5) . . ?
C43 N1 C41 117.5(5) . . ?
C30 C36 C41 119.4(6) . . ?
C30 C36 H36A 120.3 . . ?
C41 C36 H36A 120.3 . . ?
N3 C37 C29 124.1(5) . . ?
N3 C37 H37A 117.9 . . ?
C29 C37 H37A 117.9 . . ?
C40 C38 C46 118.6(6) . . ?
C40 C38 H38A 120.7 . . ?
C46 C38 H38A 120.7 . . ?
C38 C40 C26 116.4(5) . . ?
C38 C40 C28 121.5(5) . . ?
C26 C40 C28 122.1(5) . . ?
N1 C41 C36 122.3(6) . . ?
N1 C41 H41A 118.9 . . ?
C36 C41 H41A 118.9 . . ?
N1 C43 C33 124.5(6) . . ?
N1 C43 H43A 117.7 . . ?
C33 C43 H43A 117.7 . . ?
N4 C45 C26 124.8(6) . . ?
N4 C45 H45A 117.6 . . ?
C26 C45 H45A 117.6 . . ?
N4 C46 C38 125.0(6) . . ?
N4 C46 H46A 117.5 . . ?
C38 C46 H46A 117.5 . . ?
C42A C10A C39A 117.7(5) . . ?
C42A C10A C23 120.5(5) . . ?
C39A C10A C23 121.8(5) . . ?
C10A C42A C20A 119.3(5) . . ?
C10A C42A H42A 120.3 . . ?
C20A C42A H42A 120.3 . . ?
C31A C39A C10A 119.5(5) . . ?
C31A C39A H39A 120.3 . . ?
C10A C39A H39A 120.3 . . ?
N2 C20A C42A 122.9(5) . . ?
N2 C20A H20A 118.6 . . ?
C42A C20A H20A 118.6 . . ?
N2 C31A C39A 123.2(5) . . ?
N2 C31A H31A 118.4 . . ?
C39A C31A H31A 118.4 . . ?
C20A N2 C31A 117.2(5) . . ?
C20A N2 V2 123.6(4) . 2_765 ?
C31A N2 V2 119.0(3) . 2_765 ?
C28 O8 V3 132.7(4) . 2_566 ?
C24 O6 V2 137.3(3) . 2_775 ?
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
V1 O5W 1.591(4) . ?
V1 O10 1.931(3) . ?
V1 O10 1.933(3) 2_775 ?
V1 O5 2.056(4) . ?
V1 O1 2.059(4) . ?
V1 O6W 2.397(6) . ?
V1 V1 2.854(2) 2_775 ?
V2 O7W 1.571(4) . ?
V2 O10 1.906(3) . ?
V2 O6 2.006(4) 2_775 ?
V2 O2 2.016(4) . ?
V2 N2 2.174(4) 2_765 ?
V2 O8W 2.198(5) . ?
V3 O4W 1.582(4) . ?
V3 O9 1.909(3) . ?
V3 O3 1.990(4) . ?
V3 O8 2.023(4) 2_566 ?
V3 N3 2.171(4) . ?
V3 O3W 2.266(5) . ?
V4 O2W 1.584(5) . ?
V4 O9 1.917(3) 2_566 ?
V4 O9 1.938(3) . ?
V4 O7 2.052(4) . ?
V4 O4 2.059(4) . ?
V4 O1W 2.333(5) . ?
V4 V4 2.829(2) 2_566 ?
O9 V4 1.917(3) 2_566 ?
O10 V1 1.933(3) 2_775 ?
O5 C24 1.228(6) . ?
O3 C23 1.253(6) . ?
O7 C28 1.233(6) . ?
O3W H3WA 0.8200 . ?
O3W H10 0.59(5) . ?
O1 C22 1.236(6) . ?
O4 C23 1.243(6) . ?
O6W H6WA 0.8200 . ?
O6W H9 0.45(6) . ?
N3 C32 1.327(7) . ?
N3 C37 1.333(7) . ?
O1W H1WA 0.8200 . ?
O1W H15 0.64(7) . ?
O2 C22 1.244(6) . ?
O8W H8WA 0.8200 . ?
O8W H3 0.63(7) . ?
C22 C30 1.501(7) . ?
C23 C10A 1.487(7) . ?
C24 O6 1.255(6) . ?
C24 C27 1.498(7) . ?
C25 C27 1.360(7) . ?
C25 C32 1.362(7) . ?
C25 H25A 0.9300 . ?
C26 C45 1.359(9) . ?
C26 C40 1.376(8) . ?
C26 H26A 0.9300 . ?
C27 C29 1.389(7) . ?
C28 O8 1.242(6) . ?
C28 C40 1.481(7) . ?
C29 C37 1.352(7) . ?
C29 H29A 0.9300 . ?
C30 C36 1.363(8) . ?
C30 C33 1.383(8) . ?
C32 H32A 0.9300 . ?
C33 C43 1.374(8) . ?
C33 H33A 0.9300 . ?
N4 C45 1.300(8) . ?
N4 C46 1.311(8) . ?
N1 C43 1.305(8) . ?
N1 C41 1.333(8) . ?
C36 C41 1.384(8) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C40 1.367(8) . ?
C38 C46 1.379(9) . ?
C38 H38A 0.9300 . ?
C41 H41A 0.9300 . ?
C43 H43A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C10A C42A 1.365(8) . ?
C10A C39A 1.375(7) . ?
C42A C20A 1.371(8) . ?
C42A H42A 0.9300 . ?
C39A C31A 1.349(7) . ?
C39A H39A 0.9300 . ?
C20A N2 1.318(7) . ?
C20A H20A 0.9300 . ?
C31A N2 1.335(7) . ?
C31A H31A 0.9300 . ?
N2 V2 2.174(4) 2_765 ?
O8 V3 2.023(4) 2_566 ?
O6 V2 2.006(4) 2_775 ?
