#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:49:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179349 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/46/4324660.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_4324660
loop_
_publ_author_name
'Amit Saha Roy'
'Pinaki Saha'
'Nirmal Das Adhikary'
'Prasanta Ghosh'
_publ_section_title
;
 o-Iminobenzosemiquinonate and o-Imino-p-methylbenzosemiquinonate Anion
 Radicals Coupled VO2+ Stabilization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2488
_journal_page_last               2500
_journal_paper_doi               10.1021/ic102296p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C51 H43 N9 O7 V2'
_chemical_formula_weight         995.82
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.372(2)
_cell_angle_beta                 97.313(2)
_cell_angle_gamma                111.2450(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0735(9)
_cell_length_b                   13.0842(9)
_cell_length_c                   14.3558(18)
_cell_measurement_temperature    293(2)
_cell_volume                     2229.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20326
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       'opaque rectangle'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+2.9549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1587
_reflns_number_gt                7011
_reflns_number_total             8711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102296p_si_001_2.cif
_cod_data_source_block           RKM-VO(3.1/2LRAP)
_cod_database_code               4324660
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
V1 V -0.05042(4) -0.25111(4) -0.88180(3) 0.03147(15) Uani 1 1 d .
O1 O -0.16459(19) -0.35929(18) -0.88967(14) 0.0396(5) Uani 1 1 d .
O2 O 0.09967(18) -0.11213(19) -0.85055(15) 0.0405(5) Uani 1 1 d .
O3 O 0.03502(19) -0.32952(19) -0.94360(15) 0.0399(5) Uani 1 1 d .
N1 N -0.0128(2) -0.2248(2) -0.74472(17) 0.0341(6) Uani 1 1 d .
H1B H -0.0495 -0.2735 -0.7137 0.041 Uiso 1 1 calc R
N2 N -0.1238(2) -0.1340(2) -0.87987(16) 0.0321(5) Uani 1 1 d .
N3 N -0.0969(2) -0.1367(2) -1.03981(16) 0.0296(5) Uani 1 1 d .
N4 N -0.0552(2) -0.20750(19) -1.01776(16) 0.0290(5) Uani 1 1 d .
C1 C 0.0717(3) -0.1294(3) -0.6969(2) 0.0353(7) Uani 1 1 d .
C2 C 0.0972(3) -0.0884(3) -0.5976(2) 0.0420(8) Uani 1 1 d .
H2A H 0.0544 -0.1285 -0.5576 0.050 Uiso 1 1 calc R
C3 C 0.1855(3) 0.0108(3) -0.5600(2) 0.0495(9) Uani 1 1 d .
C4 C 0.2502(3) 0.0685(3) -0.6228(3) 0.0559(10) Uani 1 1 d .
H4A H 0.3119 0.1341 -0.5972 0.067 Uiso 1 1 calc R
C5 C 0.2253(3) 0.0312(3) -0.7201(3) 0.0512(9) Uani 1 1 d .
H5A H 0.2688 0.0719 -0.7594 0.061 Uiso 1 1 calc R
C6 C 0.1339(3) -0.0685(3) -0.7595(2) 0.0388(7) Uani 1 1 d .
C7 C 0.2110(4) 0.0601(4) -0.4544(3) 0.0685(12) Uani 1 1 d .
H7A H 0.1595 0.0104 -0.4226 0.103 Uiso 1 1 calc R
H7B H 0.2037 0.1309 -0.4458 0.103 Uiso 1 1 calc R
H7C H 0.2859 0.0701 -0.4277 0.103 Uiso 1 1 calc R
C8 C -0.1613(3) -0.0942(3) -0.8059(2) 0.0402(7) Uani 1 1 d .
H8A H -0.1548 -0.1202 -0.7490 0.048 Uiso 1 1 calc R
C9 C -0.2086(3) -0.0171(3) -0.8114(2) 0.0446(8) Uani 1 1 d .
H9A H -0.2351 0.0075 -0.7595 0.054 Uiso 1 1 calc R
C10 C -0.2166(3) 0.0239(3) -0.8950(2) 0.0427(8) Uani 1 1 d .
H10A H -0.2474 0.0774 -0.8995 0.051 Uiso 1 1 calc R
C11 C -0.1786(3) -0.0152(2) -0.9717(2) 0.0348(7) Uani 1 1 d .
H11A H -0.1832 0.0111 -1.0286 0.042 Uiso 1 1 calc R
C12 C -0.1334(2) -0.0945(2) -0.9620(2) 0.0305(6) Uani 1 1 d .
C13 C -0.0102(2) -0.2585(2) -1.0795(2) 0.0302(6) Uani 1 1 d .
C14 C -0.0081(2) -0.2519(2) -1.1795(2) 0.0310(6) Uani 1 1 d .
C15 C -0.0579(3) -0.1928(3) -1.2308(2) 0.0367(7) Uani 1 1 d .
H15A H -0.0945 -0.1530 -1.2006 0.044 Uiso 1 1 calc R
C16 C -0.0529(3) -0.1934(3) -1.3270(2) 0.0455(8) Uani 1 1 d .
H16A H -0.0864 -0.1542 -1.3609 0.055 Uiso 1 1 calc R
C17 C 0.0019(3) -0.2524(3) -1.3728(2) 0.0493(9) Uani 1 1 d .
H17A H 0.0047 -0.2525 -1.4372 0.059 Uiso 1 1 calc R
C18 C 0.0513(3) -0.3098(3) -1.3241(2) 0.0455(8) Uani 1 1 d .
H18A H 0.0882 -0.3485 -1.3554 0.055 Uiso 1 1 calc R
C19 C 0.0474(3) -0.3114(3) -1.2269(2) 0.0379(7) Uani 1 1 d .
C20 C 0.0977(3) -0.3739(3) -1.1773(3) 0.0457(8) Uani 1 1 d .
H20A H 0.1349 -0.4111 -1.2100 0.055 Uiso 1 1 calc R
C21 C 0.0938(3) -0.3816(3) -1.0844(3) 0.0450(8) Uani 1 1 d .
H21A H 0.1267 -0.4242 -1.0547 0.054 Uiso 1 1 calc R
C22 C 0.0387(3) -0.3237(3) -1.0330(2) 0.0354(7) Uani 1 1 d .
V2 V 0.75084(4) 0.55055(4) 0.38158(3) 0.03131(15) Uani 1 1 d .
O4 O 0.85885(18) 0.66431(19) 0.38923(14) 0.0397(5) Uani 1 1 d .
O5 O 0.61160(19) 0.40026(18) 0.35042(15) 0.0400(5) Uani 1 1 d .
O6 O 0.82926(19) 0.46505(19) 0.44328(15) 0.0402(5) Uani 1 1 d .
N5 N 0.7246(2) 0.5130(2) 0.24458(17) 0.0338(6) Uani 1 1 d .
H5B H 0.7733 0.5496 0.2136 0.041 Uiso 1 1 calc R
N6 N 0.6335(2) 0.6238(2) 0.37970(16) 0.0321(5) Uani 1 1 d .
N7 N 0.6366(2) 0.5968(2) 0.53960(16) 0.0301(5) Uani 1 1 d .
N8 N 0.70721(19) 0.5552(2) 0.51766(16) 0.0282(5) Uani 1 1 d .
C23 C 0.6290(3) 0.4286(3) 0.1969(2) 0.0351(7) Uani 1 1 d .
C24 C 0.5877(3) 0.4027(3) 0.0971(2) 0.0418(8) Uani 1 1 d .
H24A H 0.6276 0.4455 0.0570 0.050 Uiso 1 1 calc R
C25 C 0.4890(3) 0.3147(3) 0.0599(2) 0.0487(9) Uani 1 1 d .
C26 C 0.4308(3) 0.2502(3) 0.1227(3) 0.0548(10) Uani 1 1 d .
H26A H 0.3649 0.1888 0.0971 0.066 Uiso 1 1 calc R
C27 C 0.4681(3) 0.2750(3) 0.2201(3) 0.0507(9) Uani 1 1 d .
H27A H 0.4273 0.2317 0.2594 0.061 Uiso 1 1 calc R
C28 C 0.5680(3) 0.3661(3) 0.2593(2) 0.0384(7) Uani 1 1 d .
C29 C 0.4396(4) 0.2890(4) -0.0461(3) 0.0672(12) Uani 1 1 d .
H29A H 0.4895 0.3402 -0.0780 0.101 Uiso 1 1 calc R
H29B H 0.3688 0.2967 -0.0545 0.101 Uiso 1 1 calc R
H29C H 0.4291 0.2140 -0.0726 0.101 Uiso 1 1 calc R
C30 C 0.5942(3) 0.6616(3) 0.3061(2) 0.0396(7) Uani 1 1 d .
H30A H 0.6203 0.6549 0.2492 0.047 Uiso 1 1 calc R
C31 C 0.5176(3) 0.7096(3) 0.3115(2) 0.0445(8) Uani 1 1 d .
H31A H 0.4934 0.7366 0.2597 0.053 Uiso 1 1 calc R
C32 C 0.4763(3) 0.7173(3) 0.3953(2) 0.0420(7) Uani 1 1 d .
H32A H 0.4229 0.7482 0.4000 0.050 Uiso 1 1 calc R
C33 C 0.5153(3) 0.6786(3) 0.4718(2) 0.0349(7) Uani 1 1 d .
H33A H 0.4886 0.6828 0.5287 0.042 Uiso 1 1 calc R
C34 C 0.5947(2) 0.6336(2) 0.4619(2) 0.0308(6) Uani 1 1 d .
C35 C 0.7580(2) 0.5100(2) 0.5792(2) 0.0308(6) Uani 1 1 d .
C36 C 0.7515(2) 0.5074(2) 0.6790(2) 0.0312(6) Uani 1 1 d .
C37 C 0.6926(3) 0.5576(3) 0.7307(2) 0.0365(7) Uani 1 1 d .
H37A H 0.6532 0.5947 0.7007 0.044 Uiso 1 1 calc R
C38 C 0.6931(3) 0.5519(3) 0.8268(2) 0.0460(8) Uani 1 1 d .
H38A H 0.6535 0.5849 0.8607 0.055 Uiso 1 1 calc R
C39 C 0.7521(3) 0.4973(3) 0.8724(2) 0.0499(9) Uani 1 1 d .
H39A H 0.7524 0.4946 0.9368 0.060 Uiso 1 1 calc R
C40 C 0.8095(3) 0.4476(3) 0.8234(2) 0.0461(8) Uani 1 1 d .
H40A H 0.8480 0.4104 0.8544 0.055 Uiso 1 1 calc R
C41 C 0.8111(3) 0.4522(3) 0.7263(2) 0.0383(7) Uani 1 1 d .
C42 C 0.8731(3) 0.4013(3) 0.6766(3) 0.0453(8) Uani 1 1 d .
H42A H 0.9093 0.3631 0.7090 0.054 Uiso 1 1 calc R
C43 C 0.8816(3) 0.4061(3) 0.5841(3) 0.0453(8) Uani 1 1 d .
H43A H 0.9250 0.3741 0.5547 0.054 Uiso 1 1 calc R
C44 C 0.8233(3) 0.4609(3) 0.5324(2) 0.0358(7) Uani 1 1 d .
O7 O 0.7017(14) 0.1295(15) -1.0687(13) 0.043(4) Uiso 0.15 1 d P
O7A O 0.6419(19) 0.1991(18) -1.0693(17) 0.058(5) Uiso 0.15 1 d P
O7B O 0.6729(12) 0.1851(13) -1.1055(12) 0.045(3) Uiso 0.20 1 d P
O7C O 0.3024(17) -0.1402(18) -1.4307(16) 0.055(5) Uiso 0.15 1 d P
O7D O 0.3700(15) -0.2006(15) -1.4314(13) 0.046(4) Uiso 0.15 1 d P
O7E O 0.3143(12) -0.1749(12) -1.3942(12) 0.046(3) Uiso 0.20 1 d P
N9A N 0.6617(18) 0.1553(17) -1.2122(16) 0.080(6) Uiso 0.25 1 d P
N9B N 0.6407(12) 0.1298(11) -1.2704(11) 0.053(3) Uiso 0.25 1 d P
N9C N 0.3431(16) -0.1645(17) -1.2850(15) 0.074(5) Uiso 0.25 1 d P
N9D N 0.3710(11) -0.1403(11) -1.2271(10) 0.049(3) Uiso 0.25 1 d P
C45 C 0.5000 0.0000 -1.0000 0.091(4) Uiso 0.50 2 d SP
C45A C 0.4837(19) -0.0225(19) -1.0896(17) 0.080(5) Uiso 0.25 1 d P
C45C C 0.5000 0.0000 -1.5000 0.085(4) Uiso 0.50 2 d SP
C45B C 0.5280(16) 0.0210(16) -1.3997(15) 0.066(4) Uiso 0.25 1 d P
C46 C 0.5493(15) 0.0527(16) -1.0576(12) 0.125(5) Uiso 0.50 1 d P
C46A C 0.4525(14) -0.0437(13) -1.4434(11) 0.115(4) Uiso 0.50 1 d P
C47 C 0.6198(14) 0.1438(14) -1.0374(10) 0.094(4) Uiso 0.50 1 d P
C47A C 0.3562(12) -0.1206(13) -1.4629(10) 0.089(4) Uiso 0.50 1 d P
C48 C 0.6559(15) 0.1370(16) -1.1375(15) 0.123(6) Uiso 0.50 1 d P
C48A C 0.3637(15) -0.1542(14) -1.3575(14) 0.118(5) Uiso 0.50 1 d P
C49 C 0.6159(16) 0.1228(15) -1.2180(13) 0.048(4) Uiso 0.25 1 d P
C49A C 0.674(3) 0.162(3) -1.056(2) 0.083(7) Uiso 0.25 1 d P
C49B C 0.339(3) -0.171(3) -1.442(2) 0.083(7) Uiso 0.25 1 d P
C49C C 0.3753(14) -0.1180(15) -1.2808(12) 0.045(4) Uiso 0.25 1 d P
C50 C 0.5349(11) 0.0330(11) -1.2249(9) 0.092(3) Uiso 0.50 1 d P
C50A C 0.4645(11) -0.0367(11) -1.2745(10) 0.093(3) Uiso 0.50 1 d P
C51 C 0.4933(10) -0.0103(10) -1.1569(10) 0.092(3) Uiso 0.50 1 d P
C51A C 0.5058(11) 0.0019(11) -1.3429(10) 0.093(3) Uiso 0.50 1 d P
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
O1 V1 N1 94.82(11) . .
O1 V1 O3 97.60(11) . .
N1 V1 O3 112.07(10) . .
O1 V1 N2 96.54(11) . .
N1 V1 N2 92.77(10) . .
O3 V1 N2 150.11(9) . .
O1 V1 O2 171.70(9) . .
N1 V1 O2 76.91(9) . .
O3 V1 O2 85.21(10) . .
N2 V1 O2 84.54(10) . .
O1 V1 N4 105.93(10) . .
N1 V1 N4 156.00(10) . .
O3 V1 N4 77.53(9) . .
N2 V1 N4 73.30(9) . .
O2 V1 N4 82.28(9) . .
C6 O2 V1 114.14(19) . .
C22 O3 V1 115.94(19) . .
C1 N1 V1 119.9(2) . .
C8 N2 C12 117.9(3) . .
C8 N2 V1 126.6(2) . .
C12 N2 V1 115.48(19) . .
N4 N3 C12 110.7(2) . .
N3 N4 C13 122.9(2) . .
N3 N4 V1 121.99(18) . .
C13 N4 V1 115.13(19) . .
N1 C1 C2 126.9(3) . .
N1 C1 C6 112.0(3) . .
C2 C1 C6 121.1(3) . .
C3 C2 C1 119.8(3) . .
C2 C3 C4 118.6(3) . .
C2 C3 C7 120.9(3) . .
C4 C3 C7 120.4(3) . .
C5 C4 C3 122.5(3) . .
C4 C5 C6 119.5(3) . .
O2 C6 C5 125.8(3) . .
O2 C6 C1 115.8(3) . .
C5 C6 C1 118.4(3) . .
N2 C8 C9 122.4(3) . .
C8 C9 C10 119.3(3) . .
C11 C10 C9 119.4(3) . .
C10 C11 C12 118.4(3) . .
N2 C12 C11 122.6(3) . .
N2 C12 N3 118.5(3) . .
C11 C12 N3 118.9(3) . .
N4 C13 C22 110.5(2) . .
N4 C13 C14 128.1(3) . .
C22 C13 C14 121.5(3) . .
C15 C14 C19 118.9(3) . .
C15 C14 C13 124.7(3) . .
C19 C14 C13 116.4(3) . .
C16 C15 C14 120.2(3) . .
C15 C16 C17 120.4(3) . .
C18 C17 C16 120.4(3) . .
C17 C18 C19 120.8(3) . .
C18 C19 C14 119.4(3) . .
C18 C19 C20 120.1(3) . .
C14 C19 C20 120.5(3) . .
C21 C20 C19 122.9(3) . .
C20 C21 C22 119.1(3) . .
O3 C22 C13 120.6(3) . .
O3 C22 C21 119.9(3) . .
C13 C22 C21 119.5(3) . .
O4 V2 N5 94.70(10) . .
O4 V2 O6 97.65(11) . .
N5 V2 O6 112.07(10) . .
O4 V2 N6 96.60(11) . .
N5 V2 N6 92.73(10) . .
O6 V2 N6 150.11(9) . .
O4 V2 O5 171.66(9) . .
N5 V2 O5 76.99(9) . .
O6 V2 O5 85.11(10) . .
N6 V2 O5 84.55(10) . .
O4 V2 N8 106.06(10) . .
N5 V2 N8 156.03(10) . .
O6 V2 N8 77.45(9) . .
N6 V2 N8 73.39(9) . .
O5 V2 N8 82.20(9) . .
C28 O5 V2 113.99(19) . .
C44 O6 V2 116.13(19) . .
C23 N5 V2 119.8(2) . .
C30 N6 C34 118.1(3) . .
C30 N6 V2 126.6(2) . .
C34 N6 V2 115.26(19) . .
N8 N7 C34 110.8(2) . .
N7 N8 C35 123.0(2) . .
N7 N8 V2 121.82(18) . .
C35 N8 V2 115.19(18) . .
N5 C23 C24 126.9(3) . .
N5 C23 C28 112.2(3) . .
C24 C23 C28 120.9(3) . .
C25 C24 C23 119.8(3) . .
C24 C25 C26 118.8(3) . .
C24 C25 C29 120.9(3) . .
C26 C25 C29 120.3(3) . .
C27 C26 C25 122.5(3) . .
C26 C27 C28 119.3(3) . .
O5 C28 C27 125.6(3) . .
O5 C28 C23 115.7(3) . .
C27 C28 C23 118.7(3) . .
N6 C30 C31 122.7(3) . .
C30 C31 C32 118.9(3) . .
C33 C32 C31 119.3(3) . .
C34 C33 C32 118.5(3) . .
N6 C34 C33 122.4(3) . .
N6 C34 N7 118.7(3) . .
C33 C34 N7 118.8(3) . .
N8 C35 C44 110.4(3) . .
N8 C35 C36 128.3(3) . .
C44 C35 C36 121.3(3) . .
C37 C36 C41 118.8(3) . .
C37 C36 C35 124.5(3) . .
C41 C36 C35 116.7(3) . .
C38 C37 C36 120.1(3) . .
C39 C38 C37 120.5(3) . .
C40 C39 C38 120.4(3) . .
C39 C40 C41 120.5(3) . .
C40 C41 C36 119.8(3) . .
C40 C41 C42 119.7(3) . .
C36 C41 C42 120.5(3) . .
C43 C42 C41 122.8(3) . .
C42 C43 C44 119.3(3) . .
O6 C44 C35 120.5(3) . .
O6 C44 C43 120.2(3) . .
C35 C44 C43 119.3(3) . .
C49A O7 O7B 48(3) . .
C49A O7 C48 75(3) . .
O7B O7 C48 35.4(11) . .
C49A O7 C47 29(3) . .
O7B O7 C47 67.7(16) . .
C48 O7 C47 81.4(16) . .
C49A O7 O7A 16(3) . .
O7B O7 O7A 31.7(12) . .
C48 O7 O7A 59.0(15) . .
C47 O7 O7A 38.3(12) . .
C49A O7 C46 64(3) . .
O7B O7 C46 86.8(14) . .
C48 O7 C46 78.6(14) . .
C47 O7 C46 37.1(9) . .
O7A O7 C46 67.9(13) . .
O7B O7A C49A 64(3) . .
O7B O7A C47 109(3) . .
C49A O7A C47 54(3) . .
O7B O7A C48 25.3(18) . .
C49A O7A C48 63(3) . .
C47 O7A C48 92(2) . .
O7B O7A O7 51(2) . .
C49A O7A O7 14(3) . .
C47 O7A O7 63.3(19) . .
C48 O7A O7 49.5(13) . .
O7B O7A C46 100(2) . .
C49A O7A C46 66(3) . .
C47 O7A C46 27.0(14) . .
C48 O7A C46 76.5(14) . .
O7 O7A C46 69.1(12) . .
C48 O7B O7A 127(4) . .
C48 O7B C49A 101(3) . .
O7A O7B C49A 60(3) . .
C48 O7B O7 75(2) . .
O7A O7B O7 98(3) . .
C49A O7B O7 38(3) . .
C48 O7B C47 98(3) . .
O7A O7B C47 39(2) . .
C49A O7B C47 31(3) . .
O7 O7B C47 62.8(15) . .
C48 O7B N9A 45(2) . .
O7A O7B N9A 140(3) . .
C49A O7B N9A 145(3) . .
O7 O7B N9A 111.4(19) . .
C47 O7B N9A 138.0(16) . .
C48 O7B C49 35(2) . .
O7A O7B C49 125(2) . .
C49A O7B C49 133(3) . .
O7 O7B C49 109.1(17) . .
C47 O7B C49 117.9(14) . .
N9A O7B C49 20.6(9) . .
C49B O7C O7E 63(3) . .
C49B O7C C47A 53(3) . .
O7E O7C C47A 110(3) . .
C49B O7C C48A 63(3) . .
O7E O7C C48A 27.3(16) . .
C47A O7C C48A 94(2) . .
C49B O7C O7D 12(3) . .
O7E O7C O7D 50.8(19) . .
C47A O7C O7D 62.8(19) . .
C48A O7C O7D 51.9(13) . .
C49B O7D O7E 48(3) . .
C49B O7D C48A 74(3) . .
O7E O7D C48A 36.8(11) . .
C49B O7D C47A 28(4) . .
O7E O7D C47A 70.1(17) . .
C48A O7D C47A 84.0(16) . .
C49B O7D O7C 14(4) . .
O7E O7D O7C 33.8(12) . .
C48A O7D O7C 60.9(14) . .
C47A O7D O7C 38.1(12) . .
C48A O7E O7C 123(3) . .
C48A O7E C49B 103(3) . .
O7C O7E C49B 58(3) . .
C48A O7E O7D 80(2) . .
O7C O7E O7D 95(3) . .
C49B O7E O7D 38(3) . .
C48A O7E C47A 100(2) . .
O7C O7E C47A 37.4(18) . .
C49B O7E C47A 27(3) . .
O7D O7E C47A 61.1(15) . .
C48A O7E N9C 42(2) . .
O7C O7E N9C 139(2) . .
C49B O7E N9C 144(3) . .
O7D O7E N9C 112.7(19) . .
C47A O7E N9C 138.5(15) . .
C48A O7E C49C 30.9(19) . .
O7C O7E C49C 122(2) . .
C49B O7E C49C 131(3) . .
O7D O7E C49C 110.1(17) . .
C47A O7E C49C 118.3(13) . .
N9C O7E C49C 20.8(9) . .
C49 N9A N9B 73(3) . .
C49 N9A C48 78(3) . .
N9B N9A C48 146(3) . .
C49 N9A O7B 94(4) . .
N9B N9A O7B 167(3) . .
C48 N9A O7B 24.8(12) . .
C49 N9A C50 13(3) . .
N9B N9A C50 74(2) . .
C48 N9A C50 74.0(16) . .
O7B N9A C50 93.7(14) . .
N9A N9B C49 40.4(18) . .
N9A N9B C50 79(2) . .
C49 N9B C50 40.6(16) . .
N9A N9B C48 19.8(19) . .
C49 N9B C48 25.8(16) . .
C50 N9B C48 60.9(9) . .
C49C N9C N9D 72(3) . .
C49C N9C C48A 74(3) . .
N9D N9C C48A 141(3) . .
C49C N9C O7E 91(3) . .
N9D N9C O7E 163(3) . .
C48A N9C O7E 25.6(12) . .
C49C N9C C50A 13(2) . .
N9D N9C C50A 71.9(18) . .
C48A N9C C50A 70.4(15) . .
O7E N9C C50A 91.9(13) . .
N9C N9D C49C 40.8(17) . .
N9C N9D C50A 81.1(19) . .
C49C N9D C50A 41.9(15) . .
N9C N9D C48A 22.5(18) . .
C49C N9D C48A 23.5(15) . .
C50A N9D C48A 59.5(8) . .
N9C N9D C51 134(2) . .
C49C N9D C51 94.0(18) . .
C50A N9D C51 53.3(7) . .
C48A N9D C51 112.7(10) . .
C46 C45 C46 179.998(9) 2_653 .
C46 C45 C45A 130.6(12) 2_653 .
C46 C45 C45A 49.4(12) . .
C46 C45 C45A 49.4(12) 2_653 2_653
C46 C45 C45A 130.6(12) . 2_653
C45A C45 C45A 179.997(9) . 2_653
C51 C45A C46 93(2) . .
C51 C45A C45 158(3) . .
C46 C45A C45 64.5(17) . .
C46A C45C C46A 179.998(12) . 2_652
C46A C45C C45B 131.0(11) . 2_652
C46A C45C C45B 49.0(10) 2_652 2_652
C46A C45C C45B 49.0(10) . .
C46A C45C C45B 131.0(11) 2_652 .
C45B C45C C45B 180.0(17) 2_652 .
C51A C45B C46A 93(2) . .
C51A C45B C45C 147(2) . .
C46A C45B C45C 54.1(13) . .
C45A C46 C47 168(2) . .
C45A C46 C45 66.1(18) . .
C47 C46 C45 125.0(17) . .
C45A C46 C51 42.6(15) . .
C47 C46 C51 125.8(16) . .
C45 C46 C51 108.6(15) . .
C45A C46 C49A 153(2) . .
C47 C46 C49A 20.9(14) . .
C45 C46 C49A 137.9(17) . .
C51 C46 C49A 112.3(15) . .
C45A C46 O7A 148(2) . .
C47 C46 O7A 19.9(10) . .
C45 C46 O7A 141.7(16) . .
C51 C46 O7A 106.7(13) . .
C49A C46 O7A 24.0(12) . .
C45A C46 O7 137(2) . .
C47 C46 O7 40.6(11) . .
C45 C46 O7 136.4(13) . .
C51 C46 O7 103.8(12) . .
C49A C46 O7 20.5(10) . .
O7A C46 O7 43.0(10) . .
C45A C46 C48 119(2) . .
C47 C46 C48 50.8(11) . .
C45 C46 C48 169.1(14) . .
C51 C46 C48 77.8(11) . .
C49A C46 C48 34.5(11) . .
O7A C46 C48 37.5(9) . .
O7 C46 C48 33.0(7) . .
C45B C46A C45C 76.9(16) . .
C45B C46A C47A 158(2) . .
C45C C46A C47A 124.5(15) . .
C45B C46A C51A 39.6(12) . .
C45C C46A C51A 116.5(15) . .
C47A C46A C51A 118.8(14) . .
C45B C46A C49B 143(2) . .
C45C C46A C49B 137.4(17) . .
C47A C46A C49B 19.7(13) . .
C51A C46A C49B 105.0(14) . .
C49A C47 O7A 56(3) . .
C49A C47 C46 125(3) . .
O7A C47 C46 133(2) . .
C49A C47 O7 25(3) . .
O7A C47 O7 78(2) . .
C46 C47 O7 102.4(16) . .
C49A C47 O7B 33(3) . .
O7A C47 O7B 31.9(16) . .
C46 C47 O7B 118.0(16) . .
O7 C47 O7B 49.6(13) . .
C49A C47 C48 44(3) . .
O7A C47 C48 53.7(18) . .
C46 C47 C48 93.5(14) . .
O7 C47 C48 45.0(10) . .
O7B C47 C48 25.2(8) . .
C49B C47A O7C 55(3) . .
C49B C47A O7D 25(3) . .
O7C C47A O7D 79(2) . .
C49B C47A C46A 125(3) . .
O7C C47A C46A 132(2) . .
O7D C47A C46A 104.2(15) . .
C49B C47A O7E 30(3) . .
O7C C47A O7E 32.6(16) . .
O7D C47A O7E 48.8(13) . .
C46A C47A O7E 119.8(14) . .
C49B C47A C48A 42(3) . .
O7C C47A C48A 53.4(17) . .
O7D C47A C48A 46.1(11) . .
C46A C47A C48A 94.4(13) . .
O7E C47A C48A 25.8(8) . .
O7B C48 O7 70(2) . .
O7B C48 N9A 110(3) . .
O7 C48 N9A 146(2) . .
O7B C48 C49A 44(2) . .
O7 C48 C49A 34.6(17) . .
N9A C48 C49A 153(3) . .
O7B C48 C49 126(3) . .
O7 C48 C49 163(2) . .
N9A C48 C49 29.3(13) . .
C49A C48 C49 162(3) . .
O7B C48 O7A 28(2) . .
O7 C48 O7A 71.4(18) . .
N9A C48 O7A 125(2) . .
C49A C48 O7A 37.0(18) . .
C49 C48 O7A 126(2) . .
O7B C48 C47 57(2) . .
O7 C48 C47 53.6(14) . .
N9A C48 C47 156(2) . .
C49A C48 C47 27.1(16) . .
C49 C48 C47 138.4(19) . .
O7A C48 C47 34.3(12) . .
O7B C48 C50 144(3) . .
O7 C48 C50 131.0(18) . .
N9A C48 C50 69.9(16) . .
C49A C48 C50 134(2) . .
C49 C48 C50 41.5(12) . .
O7A C48 C50 120.8(17) . .
C47 C48 C50 107.6(13) . .
O7B C48 N9B 124(3) . .
O7 C48 N9B 149.7(19) . .
N9A C48 N9B 14.4(13) . .
C49A C48 N9B 167(2) . .
C49 C48 N9B 18.7(11) . .
O7A C48 N9B 134.4(18) . .
C47 C48 N9B 156.4(14) . .
C50 C48 N9B 56.5(8) . .
O7B C48 C46 92(3) . .
O7 C48 C46 68.4(14) . .
N9A C48 C46 143(2) . .
C49A C48 C46 58.9(18) . .
C49 C48 C46 113.9(18) . .
O7A C48 C46 66.1(15) . .
C47 C48 C46 35.7(8) . .
C50 C48 C46 74.9(10) . .
N9B C48 C46 131.1(13) . .
O7E C48A C49C 130(3) . .
O7E C48A N9C 112(3) . .
C49C C48A N9C 30.7(13) . .
O7E C48A O7D 64(2) . .
C49C C48A O7D 165(2) . .
N9C C48A O7D 145(2) . .
O7E C48A C49B 41(2) . .
C49C C48A C49B 162(3) . .
N9C C48A C49B 152(3) . .
O7D C48A C49B 32.6(16) . .
O7E C48A O7C 29.5(18) . .
C49C C48A O7C 128(2) . .
N9C C48A O7C 128(2) . .
O7D C48A O7C 67.2(16) . .
C49B C48A O7C 34.8(17) . .
O7E C48A C47A 54(2) . .
C49C C48A C47A 141.1(18) . .
N9C C48A C47A 158.0(18) . .
O7D C48A C47A 49.9(13) . .
C49B C48A C47A 24.3(16) . .
O7C C48A C47A 32.2(11) . .
O7E C48A C50A 147(2) . .
C49C C48A C50A 43.7(13) . .
N9C C48A C50A 73.3(16) . .
O7D C48A C50A 130.8(17) . .
C49B C48A C50A 131(2) . .
O7C C48A C50A 120.5(16) . .
C47A C48A C50A 108.2(12) . .
O7E C48A N9D 128(3) . .
C49C C48A N9D 18.0(11) . .
N9C C48A N9D 16.6(13) . .
O7D C48A N9D 151.3(18) . .
C49B C48A N9D 169(2) . .
O7C C48A N9D 137.3(16) . .
C47A C48A N9D 158.6(13) . .
C50A C48A N9D 57.4(8) . .
N9A C49 N9B 67(3) . .
N9A C49 C48 72(3) . .
N9B C49 C48 135(3) . .
N9A C49 C50 161(4) . .
N9B C49 C50 113(2) . .
C48 C49 C50 100.1(19) . .
N9A C49 O7B 65(3) . .
N9B C49 O7B 132(2) . .
C48 C49 O7B 19.2(11) . .
C50 C49 O7B 112.7(15) . .
O7 C49A C47 126(6) . .
O7 C49A O7A 150(6) . .
C47 C49A O7A 71(4) . .
O7 C49A O7B 94(5) . .
C47 C49A O7B 116(5) . .
O7A C49A O7B 56(3) . .
O7 C49A C48 71(3) . .
C47 C49A C48 109(3) . .
O7A C49A C48 80(3) . .
O7B C49A C48 35.2(19) . .
O7 C49A C46 95(4) . .
C47 C49A C46 34(2) . .
O7A C49A C46 90(3) . .
O7B C49A C46 110(3) . .
C48 C49A C46 86.6(19) . .
O7D C49B C47A 127(6) . .
O7D C49B O7C 154(7) . .
C47A C49B O7C 71(4) . .
O7D C49B O7E 94(5) . .
C47A C49B O7E 123(5) . .
O7C C49B O7E 60(3) . .
O7D C49B C48A 73(4) . .
C47A C49B C48A 114(4) . .
O7C C49B C48A 82(4) . .
O7E C49B C48A 36.3(19) . .
O7D C49B C46A 97(4) . .
C47A C49B C46A 35(2) . .
O7C C49B C46A 91(4) . .
O7E C49B C46A 116(3) . .
C48A C49B C46A 89.5(19) . .
N9C C49C N9D 67(3) . .
N9C C49C C48A 76(3) . .
N9D C49C C48A 139(2) . .
N9C C49C C50A 161(3) . .
N9D C49C C50A 111(2) . .
C48A C49C C50A 98.3(18) . .
N9C C49C O7E 68(3) . .
N9D C49C O7E 135(2) . .
C48A C49C O7E 19.4(11) . .
C50A C49C O7E 111.6(14) . .
C50A C50 C49 145.7(17) . .
C50A C50 C51 86.7(13) . .
C49 C50 C51 127.2(15) . .
C50A C50 C51A 49.4(9) . .
C49 C50 C51A 96.6(13) . .
C51 C50 C51A 136.1(13) . .
C50A C50 N9B 120.4(13) . .
C49 C50 N9B 26.7(10) . .
C51 C50 N9B 152.6(13) . .
C51A C50 N9B 71.0(8) . .
C50A C50 N9A 147.1(15) . .
C49 C50 N9A 6.0(12) . .
C51 C50 N9A 126.1(13) . .
C51A C50 N9A 97.7(11) . .
N9B C50 N9A 26.8(7) . .
C50A C50 C48 173.9(14) . .
C49 C50 C48 38.4(11) . .
C51 C50 C48 90.1(11) . .
C51A C50 C48 133.3(11) . .
N9B C50 C48 62.6(9) . .
N9A C50 C48 36.1(8) . .
C50 C50A C49C 145.4(17) . .
C50 C50A C51A 88.1(13) . .
C49C C50A C51A 126.3(15) . .
C50 C50A C51 50.7(9) . .
C49C C50A C51 95.0(12) . .
C51A C50A C51 138.7(13) . .
C50 C50A N9D 119.0(13) . .
C49C C50A N9D 27.5(9) . .
C51A C50A N9D 152.4(13) . .
C51 C50A N9D 68.4(8) . .
C50 C50A C48A 173.4(14) . .
C49C C50A C48A 38.0(10) . .
C51A C50A C48A 89.4(11) . .
C51 C50A C48A 131.3(11) . .
N9D C50A C48A 63.0(8) . .
C50 C50A N9C 146.0(15) . .
C49C C50A N9C 6.1(11) . .
C51A C50A N9C 125.6(13) . .
C51 C50A N9C 95.4(10) . .
N9D C50A N9C 27.0(7) . .
C48A C50A N9C 36.3(8) . .
C45A C51 C50 160(2) . .
C45A C51 C46 44.0(15) . .
C50 C51 C46 116.4(14) . .
C45A C51 C50A 157(2) . .
C50 C51 C50A 42.6(8) . .
C46 C51 C50A 158.7(13) . .
C45A C51 N9D 98.9(18) . .
C50 C51 N9D 100.8(11) . .
C46 C51 N9D 142.8(13) . .
C50A C51 N9D 58.3(8) . .
C45B C51A C50A 171(2) . .
C45B C51A C46A 47.9(15) . .
C50A C51A C46A 123.4(14) . .
C45B C51A C50 146.3(19) . .
C50A C51A C50 42.5(8) . .
C46A C51A C50 165.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.621(2) .
V1 N1 1.921(2) .
V1 O3 1.984(2) .
V1 N2 2.081(3) .
V1 O2 2.083(2) .
V1 N4 2.102(2) .
O2 C6 1.307(4) .
O3 C22 1.301(4) .
N1 C1 1.356(4) .
N2 C8 1.347(4) .
N2 C12 1.355(4) .
N3 N4 1.285(3) .
N3 C12 1.396(4) .
N4 C13 1.357(4) .
C1 C2 1.409(4) .
C1 C6 1.417(4) .
C2 C3 1.373(5) .
C3 C4 1.414(5) .
C3 C7 1.514(5) .
C4 C5 1.375(5) .
C5 C6 1.399(5) .
C8 C9 1.365(5) .
C9 C10 1.383(5) .
C10 C11 1.379(4) .
C11 C12 1.380(4) .
C13 C22 1.420(4) .
C13 C14 1.452(4) .
C14 C15 1.398(4) .
C14 C19 1.412(4) .
C15 C16 1.389(4) .
C16 C17 1.389(5) .
C17 C18 1.357(5) .
C18 C19 1.406(4) .
C19 C20 1.425(5) .
C20 C21 1.356(5) .
C21 C22 1.423(4) .
V2 O4 1.618(2) .
V2 N5 1.920(2) .
V2 O6 1.985(2) .
V2 N6 2.082(3) .
V2 O5 2.086(2) .
V2 N8 2.103(2) .
O5 C28 1.308(4) .
O6 C44 1.298(4) .
N5 C23 1.356(4) .
N6 C30 1.343(4) .
N6 C34 1.352(4) .
N7 N8 1.282(3) .
N7 C34 1.396(4) .
N8 C35 1.357(4) .
C23 C24 1.416(4) .
C23 C28 1.416(4) .
C24 C25 1.366(5) .
C25 C26 1.417(5) .
C25 C29 1.519(5) .
C26 C27 1.376(5) .
C27 C28 1.398(5) .
C30 C31 1.366(5) .
C31 C32 1.387(5) .
C32 C33 1.382(4) .
C33 C34 1.380(4) .
C35 C44 1.423(4) .
C35 C36 1.449(4) .
C36 C37 1.400(4) .
C36 C41 1.411(4) .
C37 C38 1.390(4) .
C38 C39 1.388(5) .
C39 C40 1.359(5) .
C40 C41 1.405(4) .
C41 C42 1.424(5) .
C42 C43 1.354(5) .
C43 C44 1.426(5) .
O7 C49A 0.68(3) .
O7 O7B 1.09(2) .
O7 C48 1.12(2) .
O7 C47 1.28(2) .
O7 O7A 1.40(3) .
O7 C46 1.92(2) .
O7A O7B 0.74(2) .
O7A C49A 0.77(3) .
O7A C47 0.89(2) .
O7A C48 1.27(3) .
O7A C46 1.90(3) .
O7B C48 0.67(2) .
O7B C49A 0.81(3) .
O7B C47 1.33(2) .
O7B N9A 1.51(3) .
O7B C49 1.66(2) .
O7C C49B 0.76(3) .
O7C O7E 0.77(2) .
O7C C47A 0.87(2) .
O7C C48A 1.31(3) .
O7C O7D 1.38(3) .
O7D C49B 0.66(3) .
O7D O7E 1.08(2) .
O7D C48A 1.18(2) .
O7D C47A 1.25(2) .
O7E C48A 0.719(19) .
O7E C49B 0.80(3) .
O7E C47A 1.35(2) .
O7E N9C 1.54(3) .
O7E C49C 1.66(2) .
N9A C49 0.58(2) .
N9A N9B 0.83(2) .
N9A C48 1.13(2) .
N9A C50 1.81(2) .
N9B C49 0.86(2) .
N9B C50 1.77(2) .
N9B C48 1.88(2) .
N9C C49C 0.59(2) .
N9C N9D 0.83(2) .
N9C C48A 1.12(2) .
N9C C50A 1.81(2) .
N9D C49C 0.860(19) .
N9D C50A 1.745(19) .
N9D C48A 1.84(2) .
N9D C51 1.908(18) .
C45 C46 1.239(18) 2_653
C45 C46 1.239(18) .
C45 C45A 1.25(2) .
C45 C45A 1.25(2) 2_653
C45A C51 1.02(2) .
C45A C46 1.04(2) .
C45C C46A 1.167(16) .
C45C C46A 1.167(16) 2_652
C45C C45B 1.40(2) 2_652
C45C C45B 1.40(2) .
C45B C51A 0.93(2) .
C45B C46A 1.09(2) .
C46 C47 1.184(19) .
C46 C51 1.50(2) .
C46 C49A 1.73(3) .
C46 C48 2.02(3) .
C46A C47A 1.263(18) .
C46A C51A 1.465(19) .
C46A C49B 1.79(3) .
C47 C49A 0.76(3) .
C47 C48 1.57(2) .
C47A C49B 0.74(3) .
C47A C48A 1.63(2) .
C48 C49A 1.15(3) .
C48 C49 1.17(3) .
C48 C50 1.85(2) .
C48A C49C 1.11(2) .
C48A C49B 1.18(3) .
C48A C50A 1.78(2) .
C49 C50 1.25(2) .
C49C C50A 1.25(2) .
C50 C50A 1.115(16) .
C50 C51 1.274(16) .
C50 C51A 1.650(18) .
C50A C51A 1.254(16) .
C50A C51 1.645(18) .
