#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:08:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180125 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/23/7102353.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_7102353
loop_
_publ_author_name
'Shaw, Rachel'
'Tuna, Floriana'
'Wernsdorfer, Wolfgang'
'Barra, Anne-Laure'
'Collison, David'
'McInnes, Eric J L'
_publ_section_title
;
 Large spin, magnetically anisotropic, octametallic vanadium(iii)
 clusters with strong ferromagnetic coupling.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5161
_journal_page_last               5163
_journal_paper_doi               10.1039/b710732c
_journal_year                    2007
_chemical_formula_sum            'C116 H168 Cl6 N26 O16 V8'
_chemical_formula_weight         2802.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.395(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4394(5)
_cell_length_b                   20.0945(7)
_cell_length_c                   22.9242(8)
_cell_measurement_reflns_used    15694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9592
_cell_measurement_theta_min      2.6758
_cell_volume                     6610.1(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction XCalliber 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43757
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.4134
_exptl_crystal_size_mid          0.2967
_exptl_crystal_size_min          0.2140
_refine_diff_density_max         1.878
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         11239
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0531
_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)+(0.1104P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                7499
_reflns_number_total             11239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b710732c.txt
_cod_data_source_block           sad1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7102353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.44254(5) 0.92976(3) 0.01071(3) 0.01578(18) Uani 1 1 d . . 1
V2 V 0.36025(5) 0.77886(4) -0.03507(3) 0.01926(19) Uani 1 1 d . A 1
V3 V 0.32225(5) 0.83242(3) 0.09700(3) 0.01755(18) Uani 1 1 d . A 1
V4 V 0.67432(5) 0.93824(4) 0.05068(3) 0.01849(19) Uani 1 1 d . A 1
Cl1 Cl 0.35402(8) 0.70401(6) -0.11480(5) 0.0283(3) Uani 1 1 d . A 1
Cl2 Cl 0.26347(7) 0.83373(6) 0.18853(4) 0.0259(3) Uani 1 1 d . A 1
Cl3 Cl 0.81163(7) 0.88646(6) 0.09367(5) 0.0273(3) Uani 1 1 d . A 1
O1 O 0.56772(18) 0.97633(13) 0.01898(11) 0.0173(6) Uani 1 1 d . . 1
O2 O 0.37230(18) 0.84378(13) 0.02453(11) 0.0167(6) Uani 1 1 d . A 1
O3 O 0.3917(2) 0.70342(16) 0.02087(15) 0.0350(8) Uani 1 1 d . A 1
O4 O 0.3737(2) 0.73947(15) 0.10844(14) 0.0288(7) Uani 1 1 d . A 1
O5 O 0.2238(2) 0.76428(16) -0.03088(13) 0.0278(7) Uani 1 1 d . A 1
O6 O 0.2013(2) 0.79334(15) 0.05984(12) 0.0260(7) Uani 1 1 d . A 1
N21 N 0.5044(2) 0.79650(17) -0.03897(14) 0.0189(8) Uani 1 1 d . A 1
N22 N 0.5353(2) 0.85465(18) -0.01615(15) 0.0204(8) Uani 1 1 d . A 1
N23 N 0.6273(2) 0.85541(18) -0.00346(14) 0.0195(8) Uani 1 1 d . A 1
N31 N 0.4521(2) 0.87073(16) 0.13441(14) 0.0171(8) Uani 1 1 d . A 1
N32 N 0.5011(2) 0.90092(17) 0.09696(14) 0.0166(8) Uani 1 1 d . A 1
N33 N 0.5916(2) 0.90505(17) 0.11658(14) 0.0203(8) Uani 1 1 d . A 1
N41 N 0.3252(2) 0.86090(18) -0.09143(14) 0.0192(8) Uani 1 1 d . A 1
N42 N 0.3522(2) 0.91940(17) -0.06973(15) 0.0186(8) Uani 1 1 d . . 1
N43 N 0.6978(2) 1.03060(17) 0.09560(14) 0.0186(8) Uani 1 1 d . . 1
N51 N 0.2691(2) 0.92940(17) 0.07782(15) 0.0200(8) Uani 1 1 d . . 1
N52 N 0.3154(2) 0.96464(17) 0.04210(14) 0.0178(8) Uani 1 1 d . . 1
N53 N 0.7333(2) 0.98304(17) -0.02042(15) 0.0200(8) Uani 1 1 d . . 1
C1 C 0.3912(3) 0.6954(3) 0.0735(2) 0.0353(12) Uani 1 1 d . A 1
C2 C 0.4055(3) 0.6254(2) 0.0991(2) 0.0330(12) Uani 1 1 d . A 1
C3 C 0.3078(4) 0.5948(3) 0.0953(3) 0.0607(18) Uani 1 1 d . A 1
H3A H 0.3124 0.5491 0.1075 0.091 Uiso 1 1 calc R A 1
H3B H 0.2789 0.5972 0.0555 0.091 Uiso 1 1 calc R A 1
H3C H 0.2708 0.6189 0.1205 0.091 Uiso 1 1 calc R A 1
C4 C 0.4499(4) 0.6252(3) 0.1608(2) 0.0528(16) Uani 1 1 d . A 1
H4A H 0.5119 0.6427 0.1622 0.079 Uiso 1 1 calc R A 1
H4B H 0.4524 0.5805 0.1755 0.079 Uiso 1 1 calc R A 1
H4C H 0.4140 0.6523 0.1844 0.079 Uiso 1 1 calc R A 1
C5 C 0.4647(5) 0.5839(3) 0.0592(3) 0.0597(17) Uani 1 1 d . A 1
H5A H 0.5275 0.6003 0.0632 0.090 Uiso 1 1 calc R A 1
H5B H 0.4383 0.5880 0.0190 0.090 Uiso 1 1 calc R A 1
H5C H 0.4645 0.5380 0.0707 0.090 Uiso 1 1 calc R A 1
C6 C 0.1749(3) 0.7689(2) 0.0106(2) 0.0257(10) Uani 1 1 d . A 1
C7 C 0.0756(3) 0.7412(3) 0.0009(2) 0.0350(10) Uani 1 1 d U A 1
C8X C 0.0794(7) 0.6730(5) 0.0283(5) 0.0506(18) Uani 0.608(8) 1 d PU A 1
H8A H 0.1079 0.6759 0.0681 0.076 Uiso 0.608(8) 1 calc PR A 1
H8B H 0.1154 0.6439 0.0064 0.076 Uiso 0.608(8) 1 calc PR A 1
H8C H 0.0173 0.6558 0.0278 0.076 Uiso 0.608(8) 1 calc PR A 1
C9X C 0.0136(6) 0.7863(5) 0.0387(4) 0.0416(18) Uani 0.608(8) 1 d PU A 1
H9A H -0.0478 0.7676 0.0374 0.062 Uiso 0.608(8) 1 calc PR A 1
H9B H 0.0096 0.8305 0.0229 0.062 Uiso 0.608(8) 1 calc PR A 1
H9C H 0.0418 0.7877 0.0787 0.062 Uiso 0.608(8) 1 calc PR A 1
C10X C 0.0376(8) 0.7450(6) -0.0610(5) 0.047(2) Uani 0.608(8) 1 d PU A 1
H10A H -0.0237 0.7260 -0.0658 0.071 Uiso 0.608(8) 1 calc PR A 1
H10B H 0.0773 0.7208 -0.0844 0.071 Uiso 0.608(8) 1 calc PR A 1
H10C H 0.0344 0.7907 -0.0732 0.071 Uiso 0.608(8) 1 calc PR A 1
C8Y C 0.0838(10) 0.6650(7) -0.0195(8) 0.049(3) Uani 0.392(8) 1 d PU A 2
H8D H 0.1186 0.6400 0.0113 0.074 Uiso 0.392(8) 1 calc PR A 2
H8E H 0.1152 0.6631 -0.0542 0.074 Uiso 0.392(8) 1 calc PR A 2
H8F H 0.0226 0.6462 -0.0276 0.074 Uiso 0.392(8) 1 calc PR A 2
C9Y C 0.0273(10) 0.7403(9) 0.0507(7) 0.046(2) Uani 0.392(8) 1 d PU A 2
H9D H -0.0376 0.7319 0.0390 0.069 Uiso 0.392(8) 1 calc PR A 2
H9E H 0.0342 0.7825 0.0703 0.069 Uiso 0.392(8) 1 calc PR A 2
H9F H 0.0521 0.7057 0.0768 0.069 Uiso 0.392(8) 1 calc PR A 2
C10Y C 0.0239(12) 0.7786(8) -0.0543(7) 0.041(3) Uani 0.392(8) 1 d PU A 2
H10D H -0.0358 0.7584 -0.0649 0.062 Uiso 0.392(8) 1 calc PR A 2
H10E H 0.0606 0.7754 -0.0866 0.062 Uiso 0.392(8) 1 calc PR A 2
H10F H 0.0157 0.8246 -0.0447 0.062 Uiso 0.392(8) 1 calc PR A 2
C21 C 0.5811(3) 0.7577(2) -0.04280(18) 0.0217(10) Uani 1 1 d . . .
C22 C 0.5897(3) 0.6926(2) -0.06187(19) 0.0276(11) Uani 1 1 d . A .
H22 H 0.5379 0.6673 -0.0755 0.033 Uiso 1 1 calc R . .
C23 C 0.6783(3) 0.6675(3) -0.0596(2) 0.0367(12) Uani 1 1 d . . .
H23 H 0.6868 0.6240 -0.0718 0.044 Uiso 1 1 calc R A .
C24 C 0.7569(3) 0.7062(3) -0.0391(2) 0.0359(12) Uani 1 1 d . A .
H24 H 0.8160 0.6878 -0.0393 0.043 Uiso 1 1 calc R . .
C25 C 0.7492(3) 0.7695(2) -0.0191(2) 0.0300(11) Uani 1 1 d . . .
H25 H 0.8013 0.7943 -0.0048 0.036 Uiso 1 1 calc R A .
C26 C 0.6591(3) 0.7954(2) -0.02120(18) 0.0224(10) Uani 1 1 d . A .
C31 C 0.5131(3) 0.8557(2) 0.18292(18) 0.0205(9) Uani 1 1 d . . .
C32 C 0.4992(3) 0.8242(2) 0.23561(18) 0.0247(10) Uani 1 1 d . A .
H32 H 0.4411 0.8084 0.2429 0.030 Uiso 1 1 calc R . .
C33 C 0.5758(3) 0.8181(2) 0.2756(2) 0.0328(12) Uani 1 1 d . . .
H33 H 0.5693 0.7980 0.3114 0.039 Uiso 1 1 calc R A .
C34 C 0.6647(3) 0.8412(2) 0.2647(2) 0.0341(12) Uani 1 1 d . A .
H34 H 0.7147 0.8360 0.2936 0.041 Uiso 1 1 calc R . .
C35 C 0.6794(3) 0.8708(2) 0.2130(2) 0.0289(11) Uani 1 1 d . . .
H35 H 0.7380 0.8857 0.2057 0.035 Uiso 1 1 calc R A .
C36 C 0.6011(3) 0.8774(2) 0.17124(18) 0.0209(10) Uani 1 1 d . A .
C41 C 0.2550(3) 0.8726(2) -0.13530(17) 0.0223(10) Uani 1 1 d . . .
C42 C 0.2006(3) 0.8287(2) -0.17262(19) 0.0300(11) Uani 1 1 d . A .
H42 H 0.2093 0.7828 -0.1707 0.036 Uiso 1 1 calc R . .
C43 C 0.1338(3) 0.8573(3) -0.2122(2) 0.0337(12) Uani 1 1 d . . .
H43 H 0.0964 0.8300 -0.2377 0.040 Uiso 1 1 calc R A .
C44 C 0.7597(3) 1.0584(2) 0.13787(17) 0.0195(9) Uani 1 1 d . . .
C45 C 0.8284(3) 1.0307(2) 0.17902(18) 0.0268(11) Uani 1 1 d . . .
H45 H 0.8381 0.9849 0.1814 0.032 Uiso 1 1 calc R . .
C46 C 0.8799(3) 1.0736(3) 0.2152(2) 0.0345(12) Uani 1 1 d . . .
H46 H 0.9258 1.0566 0.2429 0.041 Uiso 1 1 calc R . .
C51 C 0.8140(3) 1.0397(2) -0.08078(18) 0.0196(9) Uani 1 1 d . . .
C52 C 0.8910(3) 1.0559(2) -0.1107(2) 0.0277(11) Uani 1 1 d . . .
H52 H 0.8906 1.0931 -0.1348 0.033 Uiso 1 1 calc R . .
C53 C 0.9655(3) 1.0151(3) -0.1028(2) 0.0345(12) Uani 1 1 d . . .
H53 H 1.0175 1.0248 -0.1218 0.041 Uiso 1 1 calc R . .
C54 C 0.9669(3) 0.9580(2) -0.0666(2) 0.0351(12) Uani 1 1 d . . .
H54 H 1.0195 0.9310 -0.0628 0.042 Uiso 1 1 calc R . .
C55 C 0.8932(3) 0.9417(2) -0.0372(2) 0.0292(11) Uani 1 1 d . . .
H55 H 0.8938 0.9040 -0.0136 0.035 Uiso 1 1 calc R . .
C56 C 0.8166(3) 0.9846(2) -0.04437(18) 0.0210(10) Uani 1 1 d . . .
N60 N 0.0031(3) 0.7153(2) 0.24364(19) 0.0399(11) Uani 1 1 d . . .
C60 C -0.0577(4) 0.7073(3) 0.1855(3) 0.0499(15) Uani 1 1 d . . .
H60A H -0.0388 0.7403 0.1583 0.060 Uiso 1 1 calc R . .
H60B H -0.0457 0.6638 0.1697 0.060 Uiso 1 1 calc R . .
C61 C -0.1615(4) 0.7141(3) 0.1880(3) 0.0601(17) Uani 1 1 d . . .
H61A H -0.1827 0.6800 0.2134 0.072 Uiso 1 1 calc R . .
H61B H -0.1753 0.7572 0.2039 0.072 Uiso 1 1 calc R . .
C62 C -0.2111(5) 0.7068(4) 0.1271(3) 0.069(2) Uani 1 1 d . . .
H62A H -0.1906 0.6659 0.1100 0.083 Uiso 1 1 calc R . .
H62B H -0.1932 0.7434 0.1032 0.083 Uiso 1 1 calc R . .
C63 C -0.3159(5) 0.7055(4) 0.1247(3) 0.077(2) Uani 1 1 d . . .
H63A H -0.3343 0.6713 0.1503 0.115 Uiso 1 1 calc R . .
H63B H -0.3426 0.6966 0.0852 0.115 Uiso 1 1 calc R . .
H63C H -0.3376 0.7479 0.1370 0.115 Uiso 1 1 calc R . .
C64 C -0.0276(4) 0.6675(3) 0.2892(3) 0.0458(14) Uani 1 1 d . C .
H64A H 0.0154 0.6716 0.3247 0.055 Uiso 1 1 calc R . .
H64B H -0.0885 0.6813 0.2987 0.055 Uiso 1 1 calc R . .
C65 C -0.0331(5) 0.5954(3) 0.2721(3) 0.071(2) Uani 1 1 d . . .
H65A H -0.0965 0.5861 0.2554 0.085 Uiso 1 1 calc R B 1
H65B H 0.0068 0.5885 0.2412 0.085 Uiso 1 1 calc R B 1
C66X C -0.0072(7) 0.5464(4) 0.3185(4) 0.0428(19) Uani 0.671(10) 1 d PU C 1
H66A H -0.0593 0.5433 0.3416 0.051 Uiso 0.671(10) 1 calc PR C 1
H66B H -0.0025 0.5037 0.2993 0.051 Uiso 0.671(10) 1 calc PR C 1
C67X C 0.0692(8) 0.5531(5) 0.3562(5) 0.063(2) Uani 0.671(10) 1 d PU C 1
H67A H 0.1220 0.5364 0.3388 0.094 Uiso 0.671(10) 1 calc PR C 1
H67B H 0.0620 0.5285 0.3913 0.094 Uiso 0.671(10) 1 calc PR C 1
H67C H 0.0787 0.5993 0.3658 0.094 Uiso 0.671(10) 1 calc PR C 1
C66Y C 0.0264(16) 0.5532(9) 0.2926(9) 0.052(2) Uani 0.329(10) 1 d PU C 2
H66C H 0.0413 0.5310 0.2573 0.062 Uiso 0.329(10) 1 calc PR C 2
H66D H -0.0121 0.5217 0.3111 0.062 Uiso 0.329(10) 1 calc PR C 2
C67Y C 0.1133(15) 0.5485(9) 0.3298(8) 0.050(3) Uani 0.329(10) 1 d PU C 2
H67D H 0.1638 0.5474 0.3059 0.075 Uiso 0.329(10) 1 calc PR C 2
H67E H 0.1138 0.5086 0.3528 0.075 Uiso 0.329(10) 1 calc PR C 2
H67F H 0.1201 0.5864 0.3554 0.075 Uiso 0.329(10) 1 calc PR C 2
C68 C 0.1028(4) 0.7023(3) 0.2324(3) 0.0432(14) Uani 1 1 d . . .
H68A H 0.1070 0.6565 0.2195 0.052 Uiso 1 1 calc R . .
H68B H 0.1166 0.7305 0.2002 0.052 Uiso 1 1 calc R . .
C69 C 0.1770(4) 0.7132(3) 0.2827(2) 0.0404(13) Uani 1 1 d . . .
H69A H 0.1572 0.6943 0.3182 0.048 Uiso 1 1 calc R . .
H69B H 0.1866 0.7606 0.2890 0.048 Uiso 1 1 calc R . .
C70 C 0.2681(4) 0.6807(3) 0.2698(3) 0.0486(15) Uani 1 1 d . . .
H70A H 0.2584 0.6332 0.2648 0.058 Uiso 1 1 calc R . .
H70B H 0.2860 0.6984 0.2334 0.058 Uiso 1 1 calc R . .
C71 C 0.3466(4) 0.6926(3) 0.3186(3) 0.0589(17) Uani 1 1 d . . .
H71A H 0.3594 0.7394 0.3218 0.088 Uiso 1 1 calc R . .
H71B H 0.4015 0.6695 0.3096 0.088 Uiso 1 1 calc R . .
H71C H 0.3285 0.6764 0.3550 0.088 Uiso 1 1 calc R . .
C72 C -0.0068(4) 0.7851(2) 0.2677(2) 0.0401(13) Uani 1 1 d . . .
H72A H -0.0698 0.7903 0.2778 0.048 Uiso 1 1 calc R . .
H72B H 0.0351 0.7893 0.3036 0.048 Uiso 1 1 calc R . .
C73 C 0.0131(4) 0.8411(2) 0.2269(3) 0.0451(14) Uani 1 1 d . D .
H73A H -0.0346 0.8421 0.1936 0.054 Uiso 1 1 calc R . .
H73B H 0.0727 0.8336 0.2123 0.054 Uiso 1 1 calc R . .
C74 C 0.0150(7) 0.9078(3) 0.2590(4) 0.073(2) Uani 1 1 d . . .
C75X C 0.0865(9) 0.9159(5) 0.2961(5) 0.067(4) Uani 0.643(11) 1 d P D 1
H75A H 0.0819 0.9578 0.3157 0.101 Uiso 0.643(11) 1 calc PR D 1
H75B H 0.1415 0.9157 0.2761 0.101 Uiso 0.643(11) 1 calc PR D 1
H75C H 0.0899 0.8805 0.3243 0.101 Uiso 0.643(11) 1 calc PR D 1
C75Y C -0.0452(11) 0.9267(7) 0.2979(7) 0.042(5) Uani 0.357(11) 1 d P D 2
H75D H -0.0515 0.8913 0.3253 0.063 Uiso 0.357(11) 1 calc PR D 2
H75E H -0.1050 0.9366 0.2770 0.063 Uiso 0.357(11) 1 calc PR D 2
H75F H -0.0214 0.9656 0.3188 0.063 Uiso 0.357(11) 1 calc PR D 2
O1S O 0.8520(5) 0.5408(5) 0.1330(4) 0.173(2) Uani 1 1 d DU . .
C1S C 0.8228(8) 0.5185(7) 0.0703(5) 0.174(2) Uani 1 1 d DU . .
H1S1 H 0.8239 0.5551 0.0428 0.209 Uiso 1 1 calc R . .
H1S2 H 0.8620 0.4828 0.0588 0.209 Uiso 1 1 calc R . .
C2S C 0.7293(8) 0.4960(7) 0.0747(5) 0.174(2) Uani 1 1 d DU . .
H2S1 H 0.6860 0.5275 0.0546 0.209 Uiso 1 1 calc R . .
H2S2 H 0.7203 0.4536 0.0547 0.209 Uiso 1 1 calc R . .
C3S C 0.7092(7) 0.4890(7) 0.1280(6) 0.174(2) Uani 1 1 d DU . .
H3S1 H 0.6986 0.4424 0.1361 0.209 Uiso 1 1 calc R . .
H3S2 H 0.6529 0.5136 0.1332 0.209 Uiso 1 1 calc R . .
C4S C 0.7853(9) 0.5138(8) 0.1671(5) 0.173(2) Uani 1 1 d DU . .
H4S1 H 0.7637 0.5478 0.1923 0.208 Uiso 1 1 calc R . .
H4S2 H 0.8130 0.4780 0.1915 0.208 Uiso 1 1 calc R . .
O2S O 0.8639(8) 0.5709(4) 0.9092(4) 0.188(3) Uani 1 1 d DU . .
C5S C 0.8635(10) 0.5922(5) 0.8500(5) 0.148(5) Uani 1 1 d D . .
H5S1 H 0.8050 0.6142 0.8370 0.178 Uiso 1 1 calc R . .
H5S2 H 0.9137 0.6237 0.8470 0.178 Uiso 1 1 calc R . .
C6S C 0.8751(11) 0.5361(5) 0.8141(4) 0.187(3) Uani 1 1 d DU . .
H6S1 H 0.9239 0.5447 0.7892 0.225 Uiso 1 1 calc R . .
H6S2 H 0.8177 0.5274 0.7890 0.225 Uiso 1 1 calc R . .
C7S C 0.8990(10) 0.4800(5) 0.8502(5) 0.182(3) Uani 1 1 d DU . .
H7S1 H 0.9586 0.4614 0.8427 0.218 Uiso 1 1 calc R . .
H7S2 H 0.8516 0.4457 0.8446 0.218 Uiso 1 1 calc R . .
C8S C 0.9041(11) 0.5096(6) 0.9105(6) 0.191(3) Uani 1 1 d DU . .
H8S1 H 0.8726 0.4805 0.9357 0.229 Uiso 1 1 calc R . .
H8S2 H 0.9688 0.5132 0.9268 0.229 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'
Cl Cl 0.1484 0.1585 '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 O1 68.19(12) 3_675 .
O1 V1 O2 145.88(11) 3_675 .
O1 V1 O2 145.92(11) . .
O1 V1 N32 125.05(12) 3_675 .
O1 V1 N32 77.41(12) . .
O2 V1 N32 77.30(12) . .
O1 V1 N42 77.59(12) 3_675 .
O1 V1 N42 125.16(12) . .
O2 V1 N42 77.69(12) . .
N32 V1 N42 154.99(13) . .
O1 V1 N22 125.97(12) 3_675 .
O1 V1 N22 76.92(12) . .
O2 V1 N22 77.71(12) . .
N32 V1 N22 83.12(13) . .
N42 V1 N22 91.39(13) . .
O1 V1 N52 76.97(12) 3_675 .
O1 V1 N52 126.94(12) . .
O2 V1 N52 76.60(12) . .
N32 V1 N52 92.47(12) . .
N42 V1 N52 81.95(13) . .
N22 V1 N52 154.28(13) . .
O2 V2 O5 94.50(12) . .
O2 V2 O3 93.65(13) . .
O5 V2 O3 90.73(14) . .
O2 V2 N41 84.26(12) . .
O5 V2 N41 88.50(13) . .
O3 V2 N41 177.71(14) . .
O2 V2 N21 84.44(12) . .
O5 V2 N21 178.76(14) . .
O3 V2 N21 89.98(14) . .
N41 V2 N21 90.75(13) . .
O2 V2 Cl1 174.56(9) . .
O5 V2 Cl1 89.48(9) . .
O3 V2 Cl1 89.99(11) . .
N41 V2 Cl1 92.16(10) . .
N21 V2 Cl1 91.53(10) . .
O2 V3 O6 94.22(12) . .
O2 V3 O4 93.13(12) . .
O6 V3 O4 89.07(13) . .
O2 V3 N31 84.52(12) . .
O6 V3 N31 177.85(13) . .
O4 V3 N31 89.26(13) . .
O2 V3 N51 82.67(12) . .
O6 V3 N51 89.64(13) . .
O4 V3 N51 175.50(13) . .
N31 V3 N51 91.93(13) . .
O2 V3 Cl2 172.32(9) . .
O6 V3 Cl2 89.97(9) . .
O4 V3 Cl2 93.37(10) . .
N31 V3 Cl2 91.48(9) . .
N51 V3 Cl2 90.94(10) . .
O1 V4 N53 84.69(12) . .
O1 V4 N43 84.69(12) . .
N53 V4 N43 86.89(13) . .
O1 V4 N33 84.13(12) . .
N53 V4 N33 168.65(13) . .
N43 V4 N33 90.08(13) . .
O1 V4 N23 83.95(13) . .
N53 V4 N23 90.76(13) . .
N43 V4 N23 168.57(13) . .
N33 V4 N23 90.05(13) . .
O1 V4 Cl3 178.47(10) . .
N53 V4 Cl3 96.77(10) . .
N43 V4 Cl3 95.81(9) . .
N33 V4 Cl3 94.42(10) . .
N23 V4 Cl3 95.57(10) . .
V4 O1 V1 124.41(14) . 3_675
V4 O1 V1 123.77(14) . .
V1 O1 V1 111.81(12) 3_675 .
V2 O2 V3 122.57(14) . .
V2 O2 V1 118.68(13) . .
V3 O2 V1 118.75(13) . .
C1 O3 V2 135.0(4) . .
C1 O4 V3 132.6(3) . .
C6 O5 V2 131.9(3) . .
C6 O6 V3 134.2(3) . .
N22 N21 C21 106.6(3) . .
N22 N21 V2 114.5(2) . .
C21 N21 V2 135.6(3) . .
N23 N22 N21 112.2(3) . .
N23 N22 V1 124.6(3) . .
N21 N22 V1 122.3(3) . .
N22 N23 C26 106.6(3) . .
N22 N23 V4 112.4(3) . .
C26 N23 V4 139.6(3) . .
N32 N31 C31 106.6(3) . .
N32 N31 V3 114.8(2) . .
C31 N31 V3 135.0(3) . .
N31 N32 N33 112.7(3) . .
N31 N32 V1 122.6(2) . .
N33 N32 V1 124.4(2) . .
N32 N33 C36 106.1(3) . .
N32 N33 V4 112.6(2) . .
C36 N33 V4 140.5(3) . .
N42 N41 C41 106.7(3) . .
N42 N41 V2 115.0(2) . .
C41 N41 V2 133.6(3) . .
N41 N42 N43 112.4(3) . 3_675
N41 N42 V1 122.4(3) . .
N43 N42 V1 123.7(3) 3_675 .
N42 N43 C44 106.6(3) 3_675 .
N42 N43 V4 113.0(2) 3_675 .
C44 N43 V4 139.2(3) . .
N52 N51 C51 107.3(3) . 3_675
N52 N51 V3 115.1(3) . .
C51 N51 V3 135.3(3) 3_675 .
N51 N52 N53 111.9(3) . 3_675
N51 N52 V1 122.7(3) . .
N53 N52 V1 124.4(2) 3_675 .
N52 N53 C56 106.4(3) 3_675 .
N52 N53 V4 112.5(2) 3_675 .
C56 N53 V4 139.4(3) . .
O3 C1 O4 124.7(5) . .
O3 C1 C2 119.1(5) . .
O4 C1 C2 116.0(4) . .
C4 C2 C1 113.1(4) . .
C4 C2 C3 110.5(5) . .
C1 C2 C3 105.2(4) . .
C4 C2 C5 110.6(4) . .
C1 C2 C5 109.0(4) . .
C3 C2 C5 108.3(5) . .
O5 C6 O6 125.1(4) . .
O5 C6 C7 117.5(4) . .
O6 C6 C7 117.4(4) . .
C9Y C7 C10X 128.5(8) . .
C9Y C7 C8X 69.3(8) . .
C10X C7 C8X 116.3(7) . .
C9Y C7 C6 115.4(7) . .
C10X C7 C6 111.5(6) . .
C8X C7 C6 106.3(5) . .
C9Y C7 C10Y 115.0(9) . .
C10X C7 C10Y 27.2(6) . .
C8X C7 C10Y 139.1(8) . .
C6 C7 C10Y 107.1(7) . .
C9Y C7 C9X 37.4(7) . .
C10X C7 C9X 109.0(6) . .
C8X C7 C9X 106.6(6) . .
C6 C7 C9X 106.7(5) . .
C10Y C7 C9X 85.6(7) . .
C9Y C7 C8Y 106.3(9) . .
C10X C7 C8Y 78.5(8) . .
C8X C7 C8Y 41.8(6) . .
C6 C7 C8Y 106.9(6) . .
C10Y C7 C8Y 105.3(9) . .
C9X C7 C8Y 139.5(7) . .
H8D C8Y H8E 109.5 . .
H8D C8Y H8F 109.5 . .
H8E C8Y H8F 109.5 . .
H9D C9Y H9E 109.5 . .
H9D C9Y H9F 109.5 . .
H9E C9Y H9F 109.5 . .
H10D C10Y H10E 109.5 . .
H10D C10Y H10F 109.5 . .
H10E C10Y H10F 109.5 . .
N21 C21 C22 131.2(4) . .
N21 C21 C26 107.2(4) . .
C22 C21 C26 121.5(4) . .
C23 C22 C21 116.8(4) . .
C23 C22 H22 121.6 . .
C21 C22 H22 121.6 . .
C22 C23 C24 121.5(5) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C25 C24 C23 122.3(5) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C26 116.5(4) . .
C24 C25 H25 121.7 . .
C26 C25 H25 121.7 . .
N23 C26 C25 131.3(4) . .
N23 C26 C21 107.3(4) . .
C25 C26 C21 121.4(4) . .
N31 C31 C36 106.9(3) . .
N31 C31 C32 131.2(4) . .
C36 C31 C32 121.9(4) . .
C33 C32 C31 116.0(4) . .
C33 C32 H32 122.0 . .
C31 C32 H32 122.0 . .
C32 C33 C34 122.5(4) . .
C32 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C35 C34 C33 122.0(4) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C34 C35 C36 116.2(4) . .
C34 C35 H35 121.9 . .
C36 C35 H35 121.9 . .
N33 C36 C31 107.7(4) . .
N33 C36 C35 131.0(4) . .
C31 C36 C35 121.3(4) . .
N41 C41 C44 107.3(4) . 3_675
N41 C41 C42 131.1(4) . .
C44 C41 C42 121.6(4) 3_675 .
C43 C42 C41 116.2(4) . .
C43 C42 H42 121.9 . .
C41 C42 H42 121.9 . .
C42 C43 C46 122.1(4) . 3_675
C42 C43 H43 118.9 . .
C46 C43 H43 118.9 3_675 .
N43 C44 C41 106.9(4) . 3_675
N43 C44 C45 132.2(4) . .
C41 C44 C45 120.8(4) 3_675 .
C46 C45 C44 117.0(4) . .
C46 C45 H45 121.5 . .
C44 C45 H45 121.5 . .
C45 C46 C43 122.3(4) . 3_675
C45 C46 H46 118.9 . .
C43 C46 H46 118.9 3_675 .
N51 C51 C56 107.5(4) 3_675 .
N51 C51 C52 131.9(4) 3_675 .
C56 C51 C52 120.6(4) . .
C53 C52 C51 117.1(4) . .
C53 C52 H52 121.5 . .
C51 C52 H52 121.5 . .
C52 C53 C54 122.1(4) . .
C52 C53 H53 119.0 . .
C54 C53 H53 119.0 . .
C55 C54 C53 121.6(4) . .
C55 C54 H54 119.2 . .
C53 C54 H54 119.2 . .
C54 C55 C56 116.4(4) . .
C54 C55 H55 121.8 . .
C56 C55 H55 121.8 . .
N53 C56 C51 107.0(4) . .
N53 C56 C55 130.9(4) . .
C51 C56 C55 122.1(4) . .
C68 N60 C72 110.6(4) . .
C68 N60 C60 107.4(4) . .
C72 N60 C60 110.3(4) . .
C68 N60 C64 111.3(4) . .
C72 N60 C64 106.7(4) . .
C60 N60 C64 110.5(4) . .
C61 C60 N60 115.8(5) . .
C61 C60 H60A 108.3 . .
N60 C60 H60A 108.3 . .
C61 C60 H60B 108.3 . .
N60 C60 H60B 108.3 . .
H60A C60 H60B 107.4 . .
C62 C61 C60 109.1(6) . .
C62 C61 H61A 109.9 . .
C60 C61 H61A 109.9 . .
C62 C61 H61B 109.9 . .
C60 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
C61 C62 C63 114.1(7) . .
C61 C62 H62A 108.7 . .
C63 C62 H62A 108.7 . .
C61 C62 H62B 108.7 . .
C63 C62 H62B 108.7 . .
H62A C62 H62B 107.6 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C65 C64 N60 116.2(5) . .
C65 C64 H64A 108.2 . .
N60 C64 H64A 108.2 . .
C65 C64 H64B 108.2 . .
N60 C64 H64B 108.2 . .
H64A C64 H64B 107.4 . .
C66Y C65 C66X 33.8(10) . .
C66Y C65 C64 122.5(11) . .
C66X C65 C64 117.1(6) . .
C66Y C65 H65A 126.3 . .
C66X C65 H65A 108.0 . .
C64 C65 H65A 108.0 . .
C66Y C65 H65B 75.1 . .
C66X C65 H65B 108.0 . .
C64 C65 H65B 108.0 . .
H65A C65 H65B 107.3 . .
C67X C66X C65 122.0(8) . .
C67X C66X H66A 106.8 . .
C65 C66X H66A 106.8 . .
C67X C66X H66B 106.8 . .
C65 C66X H66B 106.8 . .
H66A C66X H66B 106.7 . .
C65 C66Y C67Y 141.1(17) . .
C65 C66Y H66C 101.7 . .
C67Y C66Y H66C 101.7 . .
C65 C66Y H66D 101.7 . .
C67Y C66Y H66D 101.7 . .
H66C C66Y H66D 104.7 . .
C66Y C67Y H67D 109.5 . .
C66Y C67Y H67E 109.5 . .
H67D C67Y H67E 109.5 . .
C66Y C67Y H67F 109.5 . .
H67D C67Y H67F 109.5 . .
H67E C67Y H67F 109.5 . .
C69 C68 N60 117.1(4) . .
C69 C68 H68A 108.0 . .
N60 C68 H68A 108.0 . .
C69 C68 H68B 108.0 . .
N60 C68 H68B 108.0 . .
H68A C68 H68B 107.3 . .
C68 C69 C70 110.2(4) . .
C68 C69 H69A 109.6 . .
C70 C69 H69A 109.6 . .
C68 C69 H69B 109.6 . .
C70 C69 H69B 109.6 . .
H69A C69 H69B 108.1 . .
C71 C70 C69 112.3(5) . .
C71 C70 H70A 109.1 . .
C69 C70 H70A 109.1 . .
C71 C70 H70B 109.1 . .
C69 C70 H70B 109.1 . .
H70A C70 H70B 107.9 . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C73 C72 N60 115.6(4) . .
C73 C72 H72A 108.4 . .
N60 C72 H72A 108.4 . .
C73 C72 H72B 108.4 . .
N60 C72 H72B 108.4 . .
H72A C72 H72B 107.5 . .
C72 C73 C74 110.5(5) . .
C72 C73 H73A 109.5 . .
C74 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 108.1 . .
C75X C74 C75Y 93.2(10) . .
C75X C74 C73 113.9(8) . .
C75Y C74 C73 125.4(8) . .
C74 C75X H75A 109.5 . .
C74 C75X H75B 109.5 . .
C74 C75X H75C 109.5 . .
C74 C75Y H75D 109.5 . .
C74 C75Y H75E 109.5 . .
H75D C75Y H75E 109.5 . .
C74 C75Y H75F 109.5 . .
H75D C75Y H75F 109.5 . .
H75E C75Y H75F 109.5 . .
C4S O1S C1S 105.9(8) . .
C2S C1S O1S 101.0(9) . .
C2S C1S H1S1 111.6 . .
O1S C1S H1S1 111.6 . .
C2S C1S H1S2 111.6 . .
O1S C1S H1S2 111.6 . .
H1S1 C1S H1S2 109.4 . .
C3S C2S C1S 114.3(9) . .
C3S C2S H2S1 108.7 . .
C1S C2S H2S1 108.7 . .
C3S C2S H2S2 108.7 . .
C1S C2S H2S2 108.7 . .
H2S1 C2S H2S2 107.6 . .
C2S C3S C4S 108.4(9) . .
C2S C3S H3S1 110.0 . .
C4S C3S H3S1 110.0 . .
C2S C3S H3S2 110.0 . .
C4S C3S H3S2 110.0 . .
H3S1 C3S H3S2 108.4 . .
O1S C4S C3S 108.2(9) . .
O1S C4S H4S1 110.1 . .
C3S C4S H4S1 110.1 . .
O1S C4S H4S2 110.1 . .
C3S C4S H4S2 110.1 . .
H4S1 C4S H4S2 108.4 . .
C8S O2S C5S 104.5(8) . .
C6S C5S O2S 109.0(8) . .
C6S C5S H5S1 109.9 . .
O2S C5S H5S1 109.9 . .
C6S C5S H5S2 109.9 . .
O2S C5S H5S2 109.9 . .
H5S1 C5S H5S2 108.3 . .
C5S C6S C7S 109.3(8) . .
C5S C6S H6S1 109.8 . .
C7S C6S H6S1 109.8 . .
C5S C6S H6S2 109.8 . .
C7S C6S H6S2 109.8 . .
H6S1 C6S H6S2 108.3 . .
C6S C7S C8S 101.9(7) . .
C6S C7S H7S1 111.4 . .
C8S C7S H7S1 111.4 . .
C6S C7S H7S2 111.4 . .
C8S C7S H7S2 111.4 . .
H7S1 C7S H7S2 109.3 . .
O2S C8S C7S 111.3(10) . .
O2S C8S H8S1 109.4 . .
C7S C8S H8S1 109.4 . .
O2S C8S H8S2 109.4 . .
C7S C8S H8S2 109.4 . .
H8S1 C8S H8S2 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 2.006(3) 3_675
V1 O1 2.025(3) .
V1 O2 2.046(3) .
V1 N32 2.142(3) .
V1 N42 2.147(3) .
V1 N22 2.153(4) .
V1 N52 2.161(3) .
V2 O2 1.883(3) .
V2 O5 2.004(3) .
V2 O3 2.005(3) .
V2 N41 2.121(4) .
V2 N21 2.123(3) .
V2 Cl1 2.3611(13) .
V3 O2 1.898(3) .
V3 O6 2.015(3) .
V3 O4 2.017(3) .
V3 N31 2.117(3) .
V3 N51 2.123(4) .
V3 Cl2 2.3495(12) .
V4 O1 1.798(3) .
V4 N53 2.121(3) .
V4 N43 2.131(4) .
V4 N33 2.134(3) .
V4 N23 2.141(4) .
V4 Cl3 2.3558(12) .
O1 V1 2.006(3) 3_675
O3 C1 1.218(6) .
O4 C1 1.239(6) .
O5 C6 1.250(5) .
O6 C6 1.251(5) .
N21 N22 1.336(5) .
N21 C21 1.365(5) .
N22 N23 1.328(5) .
N23 C26 1.369(5) .
N31 N32 1.320(4) .
N31 C31 1.374(5) .
N32 N33 1.336(5) .
N33 C36 1.363(5) .
N41 N42 1.318(5) .
N41 C41 1.367(5) .
N42 N43 1.336(5) 3_675
N43 N42 1.337(5) 3_675
N43 C44 1.363(5) .
N51 N52 1.320(5) .
N51 C51 1.360(5) 3_675
N52 N53 1.330(5) 3_675
N53 N52 1.330(5) 3_675
N53 C56 1.378(5) .
C1 C2 1.530(7) .
C2 C4 1.485(7) .
C2 C3 1.533(7) .
C2 C5 1.561(7) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.531(6) .
C7 C9Y 1.404(15) .
C7 C10X 1.463(11) .
C7 C8X 1.506(10) .
C7 C10Y 1.583(16) .
C7 C9X 1.596(10) .
C7 C8Y 1.610(15) .
C8X H8A 0.9600 .
C8X H8B 0.9600 .
C8X H8C 0.9600 .
C9X H9A 0.9600 .
C9X H9B 0.9600 .
C9X H9C 0.9600 .
C10X H10A 0.9600 .
C10X H10B 0.9600 .
C10X H10C 0.9600 .
C8Y H8D 0.9600 .
C8Y H8E 0.9600 .
C8Y H8F 0.9600 .
C9Y H9D 0.9600 .
C9Y H9E 0.9600 .
C9Y H9F 0.9600 .
C10Y H10D 0.9600 .
C10Y H10E 0.9600 .
C10Y H10F 0.9600 .
C21 C22 1.390(6) .
C21 C26 1.400(6) .
C22 C23 1.371(7) .
C22 H22 0.9300 .
C23 C24 1.413(7) .
C23 H23 0.9300 .
C24 C25 1.361(7) .
C24 H24 0.9300 .
C25 C26 1.397(6) .
C25 H25 0.9300 .
C31 C36 1.397(6) .
C31 C32 1.397(6) .
C32 C33 1.361(6) .
C32 H32 0.9300 .
C33 C34 1.413(7) .
C33 H33 0.9300 .
C34 C35 1.364(6) .
C34 H34 0.9300 .
C35 C36 1.404(6) .
C35 H35 0.9300 .
C41 C44 1.402(6) 3_675
C41 C42 1.407(6) .
C42 C43 1.374(6) .
C42 H42 0.9300 .
C43 C46 1.402(7) 3_675
C43 H43 0.9300 .
C44 C41 1.402(6) 3_675
C44 C45 1.406(6) .
C45 C46 1.360(6) .
C45 H45 0.9300 .
C46 C43 1.402(7) 3_675
C46 H46 0.9300 .
C51 N51 1.359(5) 3_675
C51 C56 1.384(6) .
C51 C52 1.408(6) .
C52 C53 1.347(7) .
C52 H52 0.9300 .
C53 C54 1.415(7) .
C53 H53 0.9300 .
C54 C55 1.361(6) .
C54 H54 0.9300 .
C55 C56 1.397(6) .
C55 H55 0.9300 .
N60 C68 1.513(7) .
N60 C72 1.518(6) .
N60 C60 1.520(7) .
N60 C64 1.521(6) .
C60 C61 1.512(8) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.504(9) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.508(9) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C64 C65 1.501(8) .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66Y 1.26(2) .
C65 C66X 1.467(10) .
C65 H65A 0.9700 .
C65 H65B 0.9700 .
C66X C67X 1.331(13) .
C66X H66A 0.9700 .
C66X H66B 0.9700 .
C67X H67A 0.9600 .
C67X H67B 0.9600 .
C67X H67C 0.9600 .
C66Y C67Y 1.44(3) .
C66Y H66C 0.9700 .
C66Y H66D 0.9700 .
C67Y H67D 0.9600 .
C67Y H67E 0.9600 .
C67Y H67F 0.9600 .
C68 C69 1.501(7) .
C68 H68A 0.9700 .
C68 H68B 0.9700 .
C69 C70 1.526(7) .
C69 H69A 0.9700 .
C69 H69B 0.9700 .
C70 C71 1.519(8) .
C70 H70A 0.9700 .
C70 H70B 0.9700 .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 C73 1.511(7) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.527(8) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C74 C75X 1.272(12) .
C74 C75Y 1.367(16) .
C75X H75A 0.9600 .
C75X H75B 0.9600 .
C75X H75C 0.9600 .
C75Y H75D 0.9600 .
C75Y H75E 0.9600 .
C75Y H75F 0.9600 .
O1S C4S 1.413(12) .
O1S C1S 1.520(11) .
C1S C2S 1.438(12) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C2S C3S 1.293(12) .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C3S C4S 1.429(12) .
C3S H3S1 0.9700 .
C3S H3S2 0.9700 .
C4S H4S1 0.9700 .
C4S H4S2 0.9700 .
O2S C8S 1.359(11) .
O2S C5S 1.423(10) .
C5S C6S 1.417(11) .
C5S H5S1 0.9700 .
C5S H5S2 0.9700 .
C6S C7S 1.419(11) .
C6S H6S1 0.9700 .
C6S H6S2 0.9700 .
C7S C8S 1.498(13) .
C7S H7S1 0.9700 .
C7S H7S2 0.9700 .
C8S H8S1 0.9700 .
C8S H8S2 0.9700 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N53 V4 O1 V1 -44.41(18) . 3_675
N43 V4 O1 V1 42.95(17) . 3_675
N33 V4 O1 V1 133.59(18) . 3_675
N23 V4 O1 V1 -135.74(18) . 3_675
Cl3 V4 O1 V1 152(4) . 3_675
N53 V4 O1 V1 137.05(18) . .
N43 V4 O1 V1 -135.59(18) . .
N33 V4 O1 V1 -44.95(17) . .
N23 V4 O1 V1 45.72(17) . .
Cl3 V4 O1 V1 -26(4) . .
O1 V1 O1 V4 178.7(3) 3_675 .
O2 V1 O1 V4 -0.5(3) . .
N32 V1 O1 V4 42.39(17) . .
N42 V1 O1 V4 -125.71(18) . .
N22 V1 O1 V4 -43.36(17) . .
N52 V1 O1 V4 125.91(17) . .
O1 V1 O1 V1 -0.004(1) 3_675 3_675
O2 V1 O1 V1 -179.25(15) . 3_675
N32 V1 O1 V1 -136.31(16) . 3_675
N42 V1 O1 V1 55.59(19) . 3_675
N22 V1 O1 V1 137.94(15) . 3_675
N52 V1 O1 V1 -52.79(19) . 3_675
O5 V2 O2 V3 46.92(18) . .
O3 V2 O2 V3 -44.11(18) . .
N41 V2 O2 V3 134.94(18) . .
N21 V2 O2 V3 -133.74(18) . .
Cl1 V2 O2 V3 -176.1(8) . .
O5 V2 O2 V1 -133.32(15) . .
O3 V2 O2 V1 135.65(16) . .
N41 V2 O2 V1 -45.29(15) . .
N21 V2 O2 V1 46.02(16) . .
Cl1 V2 O2 V1 3.7(11) . .
O6 V3 O2 V2 -42.27(18) . .
O4 V3 O2 V2 47.02(17) . .
N31 V3 O2 V2 135.98(18) . .
N51 V3 O2 V2 -131.36(18) . .
Cl2 V3 O2 V2 -165.2(6) . .
O6 V3 O2 V1 137.97(15) . .
O4 V3 O2 V1 -132.74(15) . .
N31 V3 O2 V1 -43.78(15) . .
N51 V3 O2 V1 48.88(15) . .
Cl2 V3 O2 V1 15.0(8) . .
O1 V1 O2 V2 91.3(2) 3_675 .
O1 V1 O2 V2 -90.0(2) . .
N32 V1 O2 V2 -132.93(17) . .
N42 V1 O2 V2 46.86(15) . .
N22 V1 O2 V2 -47.33(15) . .
N52 V1 O2 V2 131.38(17) . .
O1 V1 O2 V3 -89.0(2) 3_675 .
O1 V1 O2 V3 89.8(2) . .
N32 V1 O2 V3 46.84(15) . .
N42 V1 O2 V3 -133.37(17) . .
N22 V1 O2 V3 132.44(17) . .
N52 V1 O2 V3 -48.85(15) . .
O2 V2 O3 C1 20.2(5) . .
O5 V2 O3 C1 -74.4(5) . .
N41 V2 O3 C1 -4(4) . .
N21 V2 O3 C1 104.6(5) . .
Cl1 V2 O3 C1 -163.9(5) . .
O2 V3 O4 C1 -29.2(4) . .
O6 V3 O4 C1 65.0(4) . .
N31 V3 O4 C1 -113.7(4) . .
N51 V3 O4 C1 -8.3(19) . .
Cl2 V3 O4 C1 154.9(4) . .
O2 V2 O5 C6 -30.1(4) . .
O3 V2 O5 C6 63.6(4) . .
N41 V2 O5 C6 -114.3(4) . .
N21 V2 O5 C6 -62(6) . .
Cl1 V2 O5 C6 153.6(4) . .
O2 V3 O6 C6 16.2(4) . .
O4 V3 O6 C6 -76.8(4) . .
N31 V3 O6 C6 -38(4) . .
N51 V3 O6 C6 98.9(4) . .
Cl2 V3 O6 C6 -170.2(4) . .
O2 V2 N21 N22 -20.3(3) . .
O5 V2 N21 N22 11(6) . .
O3 V2 N21 N22 -113.9(3) . .
N41 V2 N21 N22 63.9(3) . .
Cl1 V2 N21 N22 156.1(3) . .
O2 V2 N21 C21 136.0(4) . .
O5 V2 N21 C21 168(43) . .
O3 V2 N21 C21 42.3(4) . .
N41 V2 N21 C21 -139.9(4) . .
Cl1 V2 N21 C21 -47.7(4) . .
C21 N21 N22 N23 -1.7(4) . .
V2 N21 N22 N23 161.2(2) . .
C21 N21 N22 V1 -171.3(3) . .
V2 N21 N22 V1 -8.4(4) . .
O1 V1 N22 N23 69.3(3) 3_675 .
O1 V1 N22 N23 19.0(3) . .
O2 V1 N22 N23 -138.0(3) . .
N32 V1 N22 N23 -59.6(3) . .
N42 V1 N22 N23 144.9(3) . .
N52 V1 N22 N23 -140.9(3) . .
O1 V1 N22 N21 -122.5(3) 3_675 .
O1 V1 N22 N21 -172.7(3) . .
O2 V1 N22 N21 30.2(3) . .
N32 V1 N22 N21 108.7(3) . .
N42 V1 N22 N21 -46.8(3) . .
N52 V1 N22 N21 27.4(5) . .
N21 N22 N23 C26 2.6(4) . .
V1 N22 N23 C26 171.9(3) . .
N21 N22 N23 V4 -166.7(2) . .
V1 N22 N23 V4 2.6(4) . .
O1 V4 N23 N22 -24.9(3) . .
N53 V4 N23 N22 -109.5(3) . .
N43 V4 N23 N22 -31.5(8) . .
N33 V4 N23 N22 59.2(3) . .
Cl3 V4 N23 N22 153.6(2) . .
O1 V4 N23 C26 171.0(4) . .
N53 V4 N23 C26 86.4(4) . .
N43 V4 N23 C26 164.4(6) . .
N33 V4 N23 C26 -105.0(4) . .
Cl3 V4 N23 C26 -10.5(4) . .
O2 V3 N31 N32 16.0(3) . .
O6 V3 N31 N32 70(4) . .
O4 V3 N31 N32 109.2(3) . .
N51 V3 N31 N32 -66.4(3) . .
Cl2 V3 N31 N32 -157.4(3) . .
O2 V3 N31 C31 -138.8(4) . .
O6 V3 N31 C31 -85(3) . .
O4 V3 N31 C31 -45.6(4) . .
N51 V3 N31 C31 138.7(4) . .
Cl2 V3 N31 C31 47.7(4) . .
C31 N31 N32 N33 2.0(4) . .
V3 N31 N32 N33 -159.7(3) . .
C31 N31 N32 V1 175.7(3) . .
V3 N31 N32 V1 14.0(4) . .
O1 V1 N32 N31 117.5(3) 3_675 .
O1 V1 N32 N31 169.1(3) . .
O2 V1 N32 N31 -33.9(3) . .
N42 V1 N32 N31 -34.4(5) . .
N22 V1 N32 N31 -112.8(3) . .
N52 V1 N32 N31 41.7(3) . .
O1 V1 N32 N33 -69.6(3) 3_675 .
O1 V1 N32 N33 -18.0(3) . .
O2 V1 N32 N33 139.0(3) . .
N42 V1 N32 N33 138.5(3) . .
N22 V1 N32 N33 60.1(3) . .
N52 V1 N32 N33 -145.3(3) . .
N31 N32 N33 C36 -2.0(5) . .
V1 N32 N33 C36 -175.5(3) . .
N31 N32 N33 V4 170.0(2) . .
V1 N32 N33 V4 -3.5(4) . .
O1 V4 N33 N32 25.2(3) . .
N53 V4 N33 N32 35.4(8) . .
N43 V4 N33 N32 109.8(3) . .
N23 V4 N33 N32 -58.7(3) . .
Cl3 V4 N33 N32 -154.3(3) . .
O1 V4 N33 C36 -167.0(5) . .
N53 V4 N33 C36 -156.8(6) . .
N43 V4 N33 C36 -82.3(5) . .
N23 V4 N33 C36 109.1(5) . .
Cl3 V4 N33 C36 13.5(5) . .
O2 V2 N41 N42 19.7(3) . .
O5 V2 N41 N42 114.4(3) . .
O3 V2 N41 N42 44(4) . .
N21 V2 N41 N42 -64.6(3) . .
Cl1 V2 N41 N42 -156.2(3) . .
O2 V2 N41 C41 -132.2(4) . .
O5 V2 N41 C41 -37.6(4) . .
O3 V2 N41 C41 -108(3) . .
N21 V2 N41 C41 143.4(4) . .
Cl1 V2 N41 C41 51.9(4) . .
C41 N41 N42 N43 1.7(4) . 3_675
V2 N41 N42 N43 -157.5(2) . 3_675
C41 N41 N42 V1 168.1(3) . .
V2 N41 N42 V1 9.0(4) . .
O1 V1 N42 N41 173.2(3) 3_675 .
O1 V1 N42 N41 121.6(3) . .
O2 V1 N42 N41 -30.5(3) . .
N32 V1 N42 N41 -30.0(5) . .
N22 V1 N42 N41 46.6(3) . .
N52 V1 N42 N41 -108.4(3) . .
O1 V1 N42 N43 -21.8(3) 3_675 3_675
O1 V1 N42 N43 -73.5(3) . 3_675
O2 V1 N42 N43 134.5(3) . 3_675
N32 V1 N42 N43 134.9(3) . 3_675
N22 V1 N42 N43 -148.4(3) . 3_675
N52 V1 N42 N43 56.5(3) . 3_675
O1 V4 N43 N42 -20.5(3) . 3_675
N53 V4 N43 N42 64.5(3) . 3_675
N33 V4 N43 N42 -104.6(3) . 3_675
N23 V4 N43 N42 -13.9(8) . 3_675
Cl3 V4 N43 N42 161.0(2) . 3_675
O1 V4 N43 C44 174.0(4) . .
N53 V4 N43 C44 -101.1(4) . .
N33 V4 N43 C44 89.9(4) . .
N23 V4 N43 C44 -179(45) . .
Cl3 V4 N43 C44 -4.6(4) . .
O2 V3 N51 N52 -23.7(3) . .
O6 V3 N51 N52 -118.0(3) . .
O4 V3 N51 N52 -44.7(18) . .
N31 V3 N51 N52 60.5(3) . .
Cl2 V3 N51 N52 152.0(3) . .
O2 V3 N51 C51 136.2(4) . 3_675
O6 V3 N51 C51 41.9(4) . 3_675
O4 V3 N51 C51 115.1(16) . 3_675
N31 V3 N51 C51 -139.6(4) . 3_675
Cl2 V3 N51 C51 -48.1(4) . 3_675
C51 N51 N52 N53 -1.0(4) 3_675 3_675
V3 N51 N52 N53 164.3(2) . 3_675
C51 N51 N52 V1 -170.0(3) 3_675 .
V3 N51 N52 V1 -4.7(4) . .
O1 V1 N52 N51 -173.2(3) 3_675 .
O1 V1 N52 N51 -123.8(3) . .
O2 V1 N52 N51 28.6(3) . .
N32 V1 N52 N51 -47.7(3) . .
N42 V1 N52 N51 107.8(3) . .
N22 V1 N52 N51 31.5(5) . .
O1 V1 N52 N53 19.2(3) 3_675 3_675
O1 V1 N52 N53 68.6(3) . 3_675
O2 V1 N52 N53 -139.0(3) . 3_675
N32 V1 N52 N53 144.7(3) . 3_675
N42 V1 N52 N53 -59.8(3) . 3_675
N22 V1 N52 N53 -136.1(3) . 3_675
O1 V4 N53 N52 23.3(3) . 3_675
N43 V4 N53 N52 -61.7(3) . 3_675
N33 V4 N53 N52 13.1(9) . 3_675
N23 V4 N53 N52 107.1(3) . 3_675
Cl3 V4 N53 N52 -157.2(2) . 3_675
O1 V4 N53 C56 -174.8(4) . .
N43 V4 N53 C56 100.2(4) . .
N33 V4 N53 C56 175.0(6) . .
N23 V4 N53 C56 -91.0(4) . .
Cl3 V4 N53 C56 4.7(4) . .
V2 O3 C1 O4 -4.9(8) . .
V2 O3 C1 C2 170.1(3) . .
V3 O4 C1 O3 10.7(7) . .
V3 O4 C1 C2 -164.4(3) . .
O3 C1 C2 C4 150.9(5) . .
O4 C1 C2 C4 -33.6(6) . .
O3 C1 C2 C3 -88.4(6) . .
O4 C1 C2 C3 87.1(5) . .
O3 C1 C2 C5 27.5(6) . .
O4 C1 C2 C5 -157.0(4) . .
V2 O5 C6 O6 10.0(7) . .
V2 O5 C6 C7 -168.6(3) . .
V3 O6 C6 O5 -1.4(7) . .
V3 O6 C6 C7 177.2(3) . .
O5 C6 C7 C9Y 172.6(9) . .
O6 C6 C7 C9Y -6.1(10) . .
O5 C6 C7 C10X -29.4(8) . .
O6 C6 C7 C10X 151.9(7) . .
O5 C6 C7 C8X 98.3(6) . .
O6 C6 C7 C8X -80.4(7) . .
O5 C6 C7 C10Y -57.8(8) . .
O6 C6 C7 C10Y 123.5(8) . .
O5 C6 C7 C9X -148.3(5) . .
O6 C6 C7 C9X 33.0(7) . .
O5 C6 C7 C8Y 54.6(8) . .
O6 C6 C7 C8Y -124.1(8) . .
N22 N21 C21 C22 178.3(4) . .
V2 N21 C21 C22 20.8(7) . .
N22 N21 C21 C26 0.0(4) . .
V2 N21 C21 C26 -157.5(3) . .
N21 C21 C22 C23 -179.3(4) . .
C26 C21 C22 C23 -1.2(7) . .
C21 C22 C23 C24 -0.3(7) . .
C22 C23 C24 C25 1.8(8) . .
C23 C24 C25 C26 -1.6(7) . .
N22 N23 C26 C25 179.3(5) . .
V4 N23 C26 C25 -16.0(8) . .
N22 N23 C26 C21 -2.5(4) . .
V4 N23 C26 C21 162.2(3) . .
C24 C25 C26 N23 178.0(4) . .
C24 C25 C26 C21 0.0(7) . .
N21 C21 C26 N23 1.5(5) . .
C22 C21 C26 N23 -177.0(4) . .
N21 C21 C26 C25 179.9(4) . .
C22 C21 C26 C25 1.5(7) . .
N32 N31 C31 C36 -1.3(4) . .
V3 N31 C31 C36 155.0(3) . .
N32 N31 C31 C32 179.6(5) . .
V3 N31 C31 C32 -24.2(7) . .
N31 C31 C32 C33 -178.9(4) . .
C36 C31 C32 C33 2.1(7) . .
C31 C32 C33 C34 -0.8(7) . .
C32 C33 C34 C35 -0.4(8) . .
C33 C34 C35 C36 0.4(7) . .
N32 N33 C36 C31 1.0(5) . .
V4 N33 C36 C31 -167.3(3) . .
N32 N33 C36 C35 -177.1(5) . .
V4 N33 C36 C35 14.6(8) . .
N31 C31 C36 N33 0.1(5) . .
C32 C31 C36 N33 179.4(4) . .
N31 C31 C36 C35 178.5(4) . .
C32 C31 C36 C35 -2.2(7) . .
C34 C35 C36 N33 178.9(5) . .
C34 C35 C36 C31 0.9(7) . .
N42 N41 C41 C44 -1.1(4) . 3_675
V2 N41 C41 C44 152.5(3) . 3_675
N42 N41 C41 C42 -179.3(4) . .
V2 N41 C41 C42 -25.8(7) . .
N41 C41 C42 C43 179.1(4) . .
C44 C41 C42 C43 1.1(7) 3_675 .
C41 C42 C43 C46 -0.2(7) . 3_675
N42 N43 C44 C41 -0.8(4) 3_675 3_675
V4 N43 C44 C41 165.3(3) . 3_675
N42 N43 C44 C45 179.1(4) 3_675 .
V4 N43 C44 C45 -14.7(7) . .
N43 C44 C45 C46 179.3(4) . .
C41 C44 C45 C46 -0.8(6) 3_675 .
C44 C45 C46 C43 -0.1(7) . 3_675
N51 C51 C52 C53 177.8(5) 3_675 .
C56 C51 C52 C53 1.0(7) . .
C51 C52 C53 C54 0.5(7) . .
C52 C53 C54 C55 -0.7(8) . .
C53 C54 C55 C56 -0.5(7) . .
N52 N53 C56 C51 -0.1(4) 3_675 .
V4 N53 C56 C51 -162.7(3) . .
N52 N53 C56 C55 -179.5(5) 3_675 .
V4 N53 C56 C55 17.9(8) . .
N51 C51 C56 N53 0.7(5) 3_675 .
C52 C51 C56 N53 178.2(4) . .
N51 C51 C56 C55 -179.8(4) 3_675 .
C52 C51 C56 C55 -2.3(7) . .
C54 C55 C56 N53 -178.7(5) . .
C54 C55 C56 C51 2.0(7) . .
C68 N60 C60 C61 176.3(5) . .
C72 N60 C60 C61 -63.1(6) . .
C64 N60 C60 C61 54.7(6) . .
N60 C60 C61 C62 178.4(5) . .
C60 C61 C62 C63 174.0(5) . .
C68 N60 C64 C65 -65.4(6) . .
C72 N60 C64 C65 173.9(5) . .
C60 N60 C64 C65 53.9(6) . .
N60 C64 C65 C66Y 105.9(14) . .
N60 C64 C65 C66X 144.5(7) . .
C66Y C65 C66X C67X 63(2) . .
C64 C65 C66X C67X -45.9(12) . .
C66X C65 C66Y C67Y -96(3) . .
C64 C65 C66Y C67Y -5(4) . .
C72 N60 C68 C69 54.3(6) . .
C60 N60 C68 C69 174.8(4) . .
C64 N60 C68 C69 -64.1(6) . .
N60 C68 C69 C70 164.8(4) . .
C68 C69 C70 C71 177.9(5) . .
C68 N60 C72 C73 63.4(6) . .
C60 N60 C72 C73 -55.3(6) . .
C64 N60 C72 C73 -175.4(5) . .
N60 C72 C73 C74 -171.6(6) . .
C72 C73 C74 C75X 72.1(9) . .
C72 C73 C74 C75Y -40.8(13) . .
C4S O1S C1S C2S 14.4(15) . .
O1S C1S C2S C3S -13.2(19) . .
C1S C2S C3S C4S 7(2) . .
C1S O1S C4S C3S -11.7(16) . .
C2S C3S C4S O1S 3.8(19) . .
C8S O2S C5S C6S 18.7(17) . .
O2S C5S C6S C7S -10.0(18) . .
C5S C6S C7S C8S -2.2(17) . .
C5S O2S C8S C7S -20.5(17) . .
C6S C7S C8S O2S 14.5(18) . .
