#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301460.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_4301460
loop_
_publ_author_name
'Biplab Biswas'
'Thomas Weyhermüller'
'Eckhard Bill'
'Phalguni Chaudhuri'
_publ_section_title
;
A Magneto-Structural Study of a Hexanuclear (VIV=O)6-Complex and a
Tetranuclear Mixed-Valent [VIII2VIV2] Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1524
_journal_page_last               1532
_journal_paper_doi               10.1021/ic8018327
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'(C72 H92 Cl10 N4 O4 V4), (C6 H8 N2), 5.5 (C4 H10 O)'
_chemical_formula_sum            'C100 H155 Cl10 N6 O9.5 V4'
_chemical_formula_weight         2151.56
_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                113.412(3)
_cell_angle_beta                 96.194(2)
_cell_angle_gamma                103.904(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0798(9)
_cell_length_b                   20.4731(13)
_cell_length_c                   22.2124(14)
_cell_measurement_temperature    100(2)
_cell_volume                     5947.3(7)
_computing_cell_refinement       'Bruker SAINT 7.34A'
_computing_data_collection       'Bruker SAINT 7.34A'
_computing_data_reduction        'Bruker SAINT 7.34A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source
'rotating anode, 50 kV, 40 mA, Multi-Layer Optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97715
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.8552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2007/4'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2270
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1245
_refine_ls_number_reflns         20900
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1062P)²+3.4534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                12421
_reflns_number_total             20900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8018327_si_001_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5947.3(6)
_cod_original_formula_sum        'C100 H155 Cl10 N6 O9.50 V4'
_cod_database_code               4301460
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 0.18731(6) 0.11102(5) -0.17796(4) 0.0178(2) Uani 1 1 d . . .
V2 V 0.38887(6) 0.15231(5) -0.09461(4) 0.0179(2) Uani 1 1 d . A .
V3 V 0.37600(6) 0.29594(5) -0.36734(4) 0.0201(2) Uani 1 1 d . . .
V4 V 0.57640(6) 0.33167(5) -0.28892(4) 0.0199(2) Uani 1 1 d . A .
Cl1 Cl 0.33275(8) 0.19167(7) -0.17811(6) 0.0208(3) Uani 1 1 d . . .
Cl2 Cl 0.28521(9) 0.03017(7) -0.18063(6) 0.0219(3) Uani 1 1 d . . .
Cl3 Cl 0.24523(8) 0.16256(7) -0.05549(6) 0.0205(3) Uani 1 1 d . . .
Cl4 Cl 0.11550(9) 0.20504(8) -0.16386(7) 0.0258(3) Uani 1 1 d . . .
Cl5 Cl 0.46666(9) 0.28004(7) -0.02045(7) 0.0262(3) Uani 1 1 d . . .
Cl11 Cl 0.42575(9) 0.27677(7) -0.27023(6) 0.0217(3) Uani 1 1 d . . .
Cl12 Cl 0.49929(9) 0.24130(8) -0.40536(6) 0.0244(3) Uani 1 1 d . . .
Cl13 Cl 0.50369(9) 0.41466(7) -0.31458(6) 0.0237(3) Uani 1 1 d . . .
Cl14 Cl 0.27102(9) 0.35438(8) -0.31439(7) 0.0291(3) Uani 1 1 d . . .
Cl15 Cl 0.62165(9) 0.41783(8) -0.17329(6) 0.0267(3) Uani 1 1 d . . .
O1 O 0.0816(2) 0.0433(2) -0.17841(17) 0.0188(8) Uani 1 1 d . . .
C2 C -0.0062(3) 0.0175(3) -0.2150(2) 0.0190(12) Uani 1 1 d . . .
C3 C -0.0808(4) -0.0103(3) -0.1886(3) 0.0215(13) Uani 1 1 d . . .
C4 C -0.1700(4) -0.0391(3) -0.2298(3) 0.0249(13) Uani 1 1 d . . .
H4 H -0.2208 -0.0572 -0.2128 0.030 Uiso 1 1 calc R . .
C5 C -0.1909(4) -0.0434(3) -0.2943(3) 0.0244(13) Uani 1 1 d . . .
C6 C -0.1175(4) -0.0157(3) -0.3181(3) 0.0234(13) Uani 1 1 d . . .
H6 H -0.1294 -0.0171 -0.3615 0.028 Uiso 1 1 calc R . .
C7 C -0.0246(4) 0.0147(3) -0.2788(3) 0.0207(12) Uani 1 1 d . . .
C8 C 0.0488(3) 0.0367(3) -0.3093(3) 0.0192(12) Uani 1 1 d . . .
H8 H 0.0304 0.0269 -0.3551 0.023 Uiso 1 1 calc R . .
N9 N 0.1369(3) 0.0682(2) -0.2816(2) 0.0184(10) Uani 1 1 d . . .
C10 C 0.1957(4) 0.0751(3) -0.3281(2) 0.0192(12) Uani 1 1 d . . .
C11 C 0.2338(4) 0.0194(3) -0.3581(3) 0.0204(12) Uani 1 1 d . . .
H11 H 0.2257 -0.0211 -0.3463 0.024 Uiso 1 1 calc R . .
C12 C 0.2838(4) 0.0224(3) -0.4055(3) 0.0249(13) Uani 1 1 d . . .
H12 H 0.3102 -0.0163 -0.4267 0.030 Uiso 1 1 calc R . .
C13 C 0.2961(4) 0.0812(3) -0.4225(3) 0.0240(13) Uani 1 1 d . . .
H13 H 0.3315 0.0836 -0.4549 0.029 Uiso 1 1 calc R . .
C14 C 0.2565(4) 0.1369(3) -0.3919(2) 0.0194(12) Uani 1 1 d . . .
C15 C 0.2070(4) 0.1343(3) -0.3437(2) 0.0196(12) Uani 1 1 d . . .
H15 H 0.1812 0.1731 -0.3217 0.023 Uiso 1 1 calc R . .
N16 N 0.2661(3) 0.1963(2) -0.4129(2) 0.0191(10) Uani 1 1 d . . .
C17 C 0.1970(4) 0.1846(3) -0.4596(3) 0.0220(13) Uani 1 1 d . . .
H17 H 0.1444 0.1417 -0.4721 0.026 Uiso 1 1 calc R . .
C18 C 0.1913(4) 0.2295(3) -0.4946(3) 0.0223(13) Uani 1 1 d . . .
C19 C 0.1075(4) 0.2072(3) -0.5429(3) 0.0233(13) Uani 1 1 d . . .
H19 H 0.0561 0.1666 -0.5480 0.028 Uiso 1 1 calc R . .
C20 C 0.0995(4) 0.2438(3) -0.5826(3) 0.0263(14) Uani 1 1 d . . .
C21 C 0.1770(4) 0.3029(3) -0.5734(3) 0.0274(14) Uani 1 1 d . . .
H21 H 0.1714 0.3287 -0.6002 0.033 Uiso 1 1 calc R . .
C22 C 0.2617(4) 0.3268(3) -0.5279(3) 0.0257(13) Uani 1 1 d . . .
C23 C 0.2682(4) 0.2886(3) -0.4878(3) 0.0208(12) Uani 1 1 d . . .
O24 O 0.3488(2) 0.3078(2) -0.44448(17) 0.0213(9) Uani 1 1 d . . .
C25 C -0.0619(4) -0.0054(3) -0.1179(3) 0.0260(14) Uani 1 1 d . . .
C26 C -0.0197(5) 0.0785(3) -0.0654(3) 0.0316(15) Uani 1 1 d . . .
H26A H -0.0070 0.0817 -0.0200 0.047 Uiso 1 1 calc R . .
H26B H -0.0645 0.1053 -0.0685 0.047 Uiso 1 1 calc R . .
H26C H 0.0389 0.1011 -0.0749 0.047 Uiso 1 1 calc R . .
C27 C -0.1513(4) -0.0392(4) -0.1010(3) 0.0433(19) Uani 1 1 d . . .
H27A H -0.1778 -0.0924 -0.1326 0.065 Uiso 1 1 calc R . .
H27B H -0.1967 -0.0131 -0.1047 0.065 Uiso 1 1 calc R . .
H27C H -0.1370 -0.0340 -0.0549 0.065 Uiso 1 1 calc R . .
C28 C 0.0047(4) -0.0495(4) -0.1127(3) 0.0329(15) Uani 1 1 d . . .
H28A H -0.0243 -0.1023 -0.1445 0.049 Uiso 1 1 calc R . .
H28B H 0.0177 -0.0449 -0.0667 0.049 Uiso 1 1 calc R . .
H28C H 0.0636 -0.0295 -0.1234 0.049 Uiso 1 1 calc R . .
C29 C -0.2930(4) -0.0766(3) -0.3347(3) 0.0294(15) Uani 1 1 d . . .
C30 C -0.3529(4) -0.0331(4) -0.2955(3) 0.0378(17) Uani 1 1 d . . .
H30A H -0.3318 0.0185 -0.2901 0.057 Uiso 1 1 calc R . .
H30B H -0.3467 -0.0328 -0.2511 0.057 Uiso 1 1 calc R . .
H30C H -0.4187 -0.0568 -0.3201 0.057 Uiso 1 1 calc R . .
C31 C -0.3292(4) -0.1583(4) -0.3465(4) 0.050(2) Uani 1 1 d . . .
H31A H -0.3290 -0.1602 -0.3030 0.075 Uiso 1 1 calc R . .
H31B H -0.2884 -0.1857 -0.3695 0.075 Uiso 1 1 calc R . .
H31C H -0.3933 -0.1812 -0.3744 0.075 Uiso 1 1 calc R . .
C32 C -0.3025(4) -0.0748(4) -0.4031(3) 0.0440(19) Uani 1 1 d . . .
H32A H -0.3682 -0.0986 -0.4280 0.066 Uiso 1 1 calc R . .
H32B H -0.2633 -0.1020 -0.4288 0.066 Uiso 1 1 calc R . .
H32C H -0.2820 -0.0228 -0.3965 0.066 Uiso 1 1 calc R . .
C33 C 0.0096(4) 0.2222(3) -0.6362(3) 0.0315(15) Uani 1 1 d . . .
C34 C 0.0346(5) 0.1973(4) -0.7044(3) 0.0433(18) Uani 1 1 d . . .
H34A H -0.0212 0.1834 -0.7394 0.065 Uiso 1 1 calc R . .
H34B H 0.0572 0.1540 -0.7135 0.065 Uiso 1 1 calc R . .
H34C H 0.0839 0.2384 -0.7045 0.065 Uiso 1 1 calc R . .
C35 C -0.0260(4) 0.2889(3) -0.6204(3) 0.0374(17) Uani 1 1 d . . .
H35A H 0.0207 0.3293 -0.6234 0.056 Uiso 1 1 calc R . .
H35B H -0.0369 0.3062 -0.5747 0.056 Uiso 1 1 calc R . .
H35C H -0.0849 0.2744 -0.6527 0.056 Uiso 1 1 calc R . .
C36 C -0.0679(4) 0.1569(4) -0.6379(4) 0.0435(18) Uani 1 1 d . . .
H36A H -0.0835 0.1713 -0.5936 0.065 Uiso 1 1 calc R . .
H36B H -0.0460 0.1131 -0.6489 0.065 Uiso 1 1 calc R . .
H36C H -0.1239 0.1447 -0.6721 0.065 Uiso 1 1 calc R . .
C37 C 0.3447(4) 0.3916(3) -0.5200(3) 0.0319(15) Uani 1 1 d . . .
C38 C 0.4301(4) 0.3654(4) -0.5347(3) 0.0395(17) Uani 1 1 d . . .
H38A H 0.4499 0.3483 -0.5016 0.059 Uiso 1 1 calc R . .
H38B H 0.4815 0.4071 -0.5318 0.059 Uiso 1 1 calc R . .
H38C H 0.4136 0.3241 -0.5800 0.059 Uiso 1 1 calc R . .
C39 C 0.3691(5) 0.4565(3) -0.4473(3) 0.0403(17) Uani 1 1 d . . .
H39A H 0.3149 0.4744 -0.4393 0.060 Uiso 1 1 calc R . .
H39B H 0.4227 0.4976 -0.4428 0.060 Uiso 1 1 calc R . .
H39C H 0.3851 0.4381 -0.4144 0.060 Uiso 1 1 calc R . .
C40 C 0.3228(5) 0.4232(4) -0.5700(3) 0.0452(19) Uani 1 1 d . . .
H40A H 0.3071 0.3834 -0.6161 0.068 Uiso 1 1 calc R . .
H40B H 0.3777 0.4640 -0.5643 0.068 Uiso 1 1 calc R . .
H40C H 0.2694 0.4423 -0.5616 0.068 Uiso 1 1 calc R . .
O41 O 0.4291(2) 0.1199(2) -0.03338(18) 0.0211(9) Uani 1 1 d . . .
C42 C 0.5153(4) 0.1385(3) 0.0029(3) 0.0209(12) Uani 1 1 d . A .
C43 C 0.5275(4) 0.1338(3) 0.0649(3) 0.0251(13) Uani 1 1 d . . .
C44 C 0.6195(4) 0.1552(4) 0.1010(3) 0.0326(15) Uani 1 1 d . A .
H44 H 0.6284 0.1539 0.1434 0.039 Uiso 1 1 calc R . .
C45 C 0.6995(4) 0.1785(4) 0.0791(3) 0.0315(15) Uani 1 1 d D . .
C46 C 0.6853(4) 0.1800(3) 0.0177(3) 0.0258(13) Uani 1 1 d . A .
H46 H 0.7381 0.1945 0.0007 0.031 Uiso 1 1 calc R . .
C47 C 0.5948(4) 0.1608(3) -0.0208(3) 0.0234(13) Uani 1 1 d . . .
C48 C 0.5869(4) 0.1575(3) -0.0866(3) 0.0229(13) Uani 1 1 d . A .
H48 H 0.6433 0.1651 -0.1018 0.028 Uiso 1 1 calc R . .
N49 N 0.5102(3) 0.1452(2) -0.1278(2) 0.0207(10) Uani 1 1 d . . .
C50 C 0.5212(3) 0.1402(3) -0.1931(3) 0.0179(12) Uani 1 1 d . A .
C51 C 0.4810(4) 0.0729(3) -0.2503(3) 0.0225(13) Uani 1 1 d . . .
H51 H 0.4455 0.0299 -0.2468 0.027 Uiso 1 1 calc R A .
C52 C 0.4929(4) 0.0686(3) -0.3121(3) 0.0262(14) Uani 1 1 d . A .
H52 H 0.4653 0.0227 -0.3515 0.031 Uiso 1 1 calc R . .
C53 C 0.5446(4) 0.1309(3) -0.3170(3) 0.0230(13) Uani 1 1 d . . .
H53 H 0.5525 0.1280 -0.3598 0.028 Uiso 1 1 calc R A .
C54 C 0.5849(4) 0.1973(3) -0.2599(3) 0.0208(12) Uani 1 1 d . A .
C55 C 0.5728(4) 0.2030(3) -0.1974(3) 0.0200(12) Uani 1 1 d . . .
H55 H 0.5996 0.2492 -0.1582 0.024 Uiso 1 1 calc R A .
N56 N 0.6385(3) 0.2629(2) -0.2646(2) 0.0201(10) Uani 1 1 d . . .
C57 C 0.7282(4) 0.2830(3) -0.2414(3) 0.0240(13) Uani 1 1 d . A .
H57 H 0.7502 0.2546 -0.2216 0.029 Uiso 1 1 calc R . .
C58 C 0.7975(4) 0.3441(3) -0.2426(3) 0.0236(13) Uani 1 1 d . . .
C59 C 0.8905(4) 0.3596(3) -0.2113(3) 0.0299(14) Uani 1 1 d . A .
H59 H 0.9042 0.3322 -0.1875 0.036 Uiso 1 1 calc R . .
C60 C 0.9623(4) 0.4129(3) -0.2139(3) 0.0297(14) Uani 1 1 d D . .
C61 C 0.9384(4) 0.4508(4) -0.2503(3) 0.0317(15) Uani 1 1 d . A .
H61 H 0.9877 0.4881 -0.2524 0.038 Uiso 1 1 calc R . .
C62 C 0.8485(4) 0.4381(3) -0.2833(3) 0.0262(14) Uani 1 1 d . . .
C63 C 0.7759(4) 0.3836(3) -0.2785(3) 0.0219(13) Uani 1 1 d . A .
O64 O 0.6874(2) 0.3690(2) -0.30900(18) 0.0219(9) Uani 1 1 d . . .
C65 C 0.4439(4) 0.1060(4) 0.0906(3) 0.0355(16) Uani 1 1 d . . .
C66 C 0.3846(4) 0.1600(3) 0.1037(3) 0.0350(16) Uani 1 1 d . . .
H66A H 0.4233 0.2101 0.1373 0.053 Uiso 1 1 calc R . .
H66B H 0.3310 0.1421 0.1206 0.053 Uiso 1 1 calc R . .
H66C H 0.3619 0.1619 0.0616 0.053 Uiso 1 1 calc R . .
C67 C 0.3829(5) 0.0274(4) 0.0385(4) 0.0406(17) Uani 1 1 d . . .
H67A H 0.3575 0.0295 -0.0030 0.061 Uiso 1 1 calc R . .
H67B H 0.3312 0.0089 0.0566 0.061 Uiso 1 1 calc R . .
H67C H 0.4212 -0.0065 0.0285 0.061 Uiso 1 1 calc R . .
C68 C 0.4746(5) 0.1006(6) 0.1564(4) 0.067(3) Uani 1 1 d . . .
H68A H 0.5148 0.0683 0.1493 0.101 Uiso 1 1 calc R . .
H68B H 0.4191 0.0794 0.1697 0.101 Uiso 1 1 calc R . .
H68C H 0.5095 0.1507 0.1920 0.101 Uiso 1 1 calc R . .
C69 C 0.7996(8) 0.2038(7) 0.1223(11) 0.025(3) Uani 0.711(9) 1 d PD A 1
C70 C 0.8061(9) 0.1281(8) 0.1297(8) 0.081(4) Uani 0.711(9) 1 d P A 1
H70A H 0.7556 0.1121 0.1499 0.122 Uiso 0.711(9) 1 calc PR A 1
H70B H 0.8669 0.1391 0.1584 0.122 Uiso 0.711(9) 1 calc PR A 1
H70C H 0.7996 0.0880 0.0850 0.122 Uiso 0.711(9) 1 calc PR A 1
C71 C 0.8095(7) 0.2618(8) 0.1930(6) 0.074(4) Uani 0.711(9) 1 d P A 1
H71A H 0.7571 0.2446 0.2112 0.111 Uiso 0.711(9) 1 calc PR A 1
H71B H 0.8090 0.3092 0.1921 0.111 Uiso 0.711(9) 1 calc PR A 1
H71C H 0.8688 0.2692 0.2216 0.111 Uiso 0.711(9) 1 calc PR A 1
C72 C 0.8750(6) 0.2230(10) 0.0913(6) 0.083(6) Uani 0.711(9) 1 d P A 1
H72A H 0.9354 0.2373 0.1220 0.124 Uiso 0.711(9) 1 calc PR A 1
H72B H 0.8705 0.2649 0.0816 0.124 Uiso 0.711(9) 1 calc PR A 1
H72C H 0.8700 0.1796 0.0492 0.124 Uiso 0.711(9) 1 calc PR A 1
C73 C 1.0617(9) 0.4190(10) -0.1811(17) 0.033(4) Uani 0.569(8) 1 d PD A 1
C74 C 1.0894(8) 0.3461(8) -0.2205(7) 0.050(3) Uani 0.569(8) 1 d P A 1
H74A H 1.0783 0.3338 -0.2686 0.075 Uiso 0.569(8) 1 calc PR A 1
H74B H 1.0511 0.3043 -0.2142 0.075 Uiso 0.569(8) 1 calc PR A 1
H74C H 1.1559 0.3551 -0.2031 0.075 Uiso 0.569(8) 1 calc PR A 1
C75 C 1.1360(8) 0.4818(8) -0.1878(8) 0.054(3) Uani 0.569(8) 1 d P A 1
H75A H 1.1294 0.4712 -0.2354 0.081 Uiso 0.569(8) 1 calc PR A 1
H75B H 1.1991 0.4836 -0.1695 0.081 Uiso 0.569(8) 1 calc PR A 1
H75C H 1.1264 0.5302 -0.1627 0.081 Uiso 0.569(8) 1 calc PR A 1
C76 C 1.075(2) 0.4376(13) -0.1067(14) 0.049(6) Uani 0.569(8) 1 d P A 1
H76A H 1.1383 0.4401 -0.0889 0.073 Uiso 0.569(8) 1 calc PR A 1
H76B H 1.0290 0.3987 -0.1010 0.073 Uiso 0.569(8) 1 calc PR A 1
H76C H 1.0648 0.4861 -0.0822 0.073 Uiso 0.569(8) 1 calc PR A 1
C69X C 0.792(2) 0.182(2) 0.119(3) 0.025(3) Uani 0.289(9) 1 d PD A 2
C70X C 0.840(2) 0.140(2) 0.0785(19) 0.081(4) Uani 0.289(9) 1 d P A 2
H70D H 0.8211 0.1335 0.0324 0.122 Uiso 0.289(9) 1 calc PR A 2
H70E H 0.8249 0.0905 0.0787 0.122 Uiso 0.289(9) 1 calc PR A 2
H70F H 0.9075 0.1653 0.0956 0.122 Uiso 0.289(9) 1 calc PR A 2
C71X C 0.7983(19) 0.199(2) 0.1835(15) 0.074(4) Uani 0.289(9) 1 d P A 2
H71D H 0.7592 0.2316 0.2008 0.111 Uiso 0.289(9) 1 calc PR A 2
H71E H 0.8637 0.2263 0.2083 0.111 Uiso 0.289(9) 1 calc PR A 2
H71F H 0.7765 0.1538 0.1894 0.111 Uiso 0.289(9) 1 calc PR A 2
C72X C 0.8524(17) 0.273(3) 0.1250(16) 0.083(6) Uani 0.289(9) 1 d P A 2
H72D H 0.8542 0.2690 0.0797 0.124 Uiso 0.289(9) 1 calc PR A 2
H72E H 0.9167 0.2910 0.1520 0.124 Uiso 0.289(9) 1 calc PR A 2
H72F H 0.8189 0.3084 0.1465 0.124 Uiso 0.289(9) 1 calc PR A 2
C73X C 1.0668(12) 0.4451(15) -0.176(2) 0.033(4) Uani 0.431(8) 1 d PD A 2
C74X C 1.1210(11) 0.4180(11) -0.2271(9) 0.050(3) Uani 0.431(8) 1 d P A 2
H74D H 1.0966 0.3633 -0.2513 0.075 Uiso 0.431(8) 1 calc PR A 2
H74E H 1.1872 0.4331 -0.2047 0.075 Uiso 0.431(8) 1 calc PR A 2
H74F H 1.1154 0.4396 -0.2590 0.075 Uiso 0.431(8) 1 calc PR A 2
C75X C 1.1016(11) 0.5282(10) -0.1358(10) 0.054(3) Uani 0.431(8) 1 d P A 2
H75D H 1.0650 0.5431 -0.1016 0.081 Uiso 0.431(8) 1 calc PR A 2
H75E H 1.0946 0.5522 -0.1656 0.081 Uiso 0.431(8) 1 calc PR A 2
H75F H 1.1679 0.5437 -0.1136 0.081 Uiso 0.431(8) 1 calc PR A 2
C76X C 1.073(3) 0.4092(18) -0.126(2) 0.049(6) Uani 0.431(8) 1 d P A 2
H76D H 1.0357 0.4268 -0.0933 0.073 Uiso 0.431(8) 1 calc PR A 2
H76E H 1.1384 0.4237 -0.1032 0.073 Uiso 0.431(8) 1 calc PR A 2
H76F H 1.0481 0.3546 -0.1516 0.073 Uiso 0.431(8) 1 calc PR A 2
C77 C 0.8275(4) 0.4812(3) -0.3228(3) 0.0313(15) Uani 1 1 d . A .
C78 C 0.7613(4) 0.5266(3) -0.2920(3) 0.0299(14) Uani 1 1 d . . .
H78A H 0.7027 0.4923 -0.2930 0.045 Uiso 1 1 calc R A .
H78B H 0.7476 0.5531 -0.3184 0.045 Uiso 1 1 calc R . .
H78C H 0.7919 0.5629 -0.2453 0.045 Uiso 1 1 calc R . .
C79 C 0.9172(5) 0.5364(4) -0.3219(4) 0.0481(19) Uani 1 1 d . . .
H79A H 0.9496 0.5714 -0.2752 0.072 Uiso 1 1 calc R A .
H79B H 0.9009 0.5643 -0.3462 0.072 Uiso 1 1 calc R . .
H79C H 0.9584 0.5087 -0.3438 0.072 Uiso 1 1 calc R . .
C80 C 0.7811(5) 0.4250(4) -0.3969(3) 0.0404(17) Uani 1 1 d . . .
H80A H 0.8231 0.3964 -0.4158 0.061 Uiso 1 1 calc R A .
H80B H 0.7691 0.4523 -0.4229 0.061 Uiso 1 1 calc R . .
H80C H 0.7217 0.3907 -0.3991 0.061 Uiso 1 1 calc R . .
C101 C 0.7555(5) 0.3622(4) -0.0367(4) 0.052(2) Uani 1 1 d D . .
H10A H 0.7369 0.3690 -0.0769 0.078 Uiso 1 1 calc R . .
H10B H 0.7742 0.4105 0.0032 0.078 Uiso 1 1 calc R . .
H10C H 0.7025 0.3272 -0.0322 0.078 Uiso 1 1 calc R . .
C102 C 0.8353(4) 0.3318(3) -0.0430(3) 0.0370(16) Uani 1 1 d D . .
H10D H 0.8891 0.3671 -0.0473 0.044 Uiso 1 1 calc R . .
H10E H 0.8550 0.3256 -0.0021 0.044 Uiso 1 1 calc R . .
O103 O 0.8083(3) 0.2613(2) -0.10072(19) 0.0337(10) Uani 1 1 d D . .
C104 C 0.8796(4) 0.2273(3) -0.1103(3) 0.0376(16) Uani 1 1 d D . .
H10F H 0.8964 0.2164 -0.0717 0.045 Uiso 1 1 calc R . .
H10G H 0.9363 0.2617 -0.1127 0.045 Uiso 1 1 calc R . .
C105 C 0.8466(5) 0.1562(4) -0.1741(4) 0.057(2) Uani 1 1 d D . .
H10H H 0.7907 0.1221 -0.1714 0.086 Uiso 1 1 calc R . .
H10I H 0.8963 0.1325 -0.1804 0.086 Uiso 1 1 calc R . .
H10J H 0.8310 0.1673 -0.2122 0.086 Uiso 1 1 calc R . .
C201 C 0.8773(5) 0.5462(5) -0.0662(4) 0.065(2) Uani 1 1 d D . .
H20A H 0.9421 0.5772 -0.0426 0.098 Uiso 1 1 calc R . .
H20B H 0.8771 0.4980 -0.1009 0.098 Uiso 1 1 calc R . .
H20C H 0.8422 0.5376 -0.0340 0.098 Uiso 1 1 calc R . .
C202 C 0.8329(5) 0.5848(3) -0.0981(3) 0.0413(18) Uani 1 1 d D . .
H20D H 0.8724 0.5983 -0.1268 0.050 Uiso 1 1 calc R . .
H20E H 0.7711 0.5503 -0.1275 0.050 Uiso 1 1 calc R . .
O203 O 0.8206(3) 0.6509(2) -0.0493(2) 0.0499(14) Uani 1 1 d D . .
C204 C 0.8904(5) 0.7186(3) -0.0363(3) 0.050(2) Uani 1 1 d D . .
H20F H 0.9518 0.7098 -0.0391 0.060 Uiso 1 1 calc R . .
H20G H 0.8961 0.7570 0.0098 0.060 Uiso 1 1 calc R . .
C205 C 0.8637(6) 0.7461(4) -0.0869(4) 0.063(2) Uani 1 1 d D . .
H20H H 0.8641 0.7102 -0.1320 0.095 Uiso 1 1 calc R . .
H20I H 0.9088 0.7949 -0.0755 0.095 Uiso 1 1 calc R . .
H20J H 0.8007 0.7511 -0.0864 0.095 Uiso 1 1 calc R . .
C301 C 0.4002(10) 0.3685(7) 0.2293(7) 0.188(9) Uani 1 1 d D . .
H30D H 0.4232 0.3277 0.2296 0.282 Uiso 1 1 calc R . .
H30E H 0.3325 0.3549 0.2265 0.282 Uiso 1 1 calc R . .
H30F H 0.4323 0.4142 0.2708 0.282 Uiso 1 1 calc R . .
C302 C 0.4190(6) 0.3815(5) 0.1714(6) 0.140(7) Uani 1 1 d D . .
H30G H 0.3904 0.4192 0.1687 0.168 Uiso 1 1 calc R . .
H30H H 0.3898 0.3344 0.1297 0.168 Uiso 1 1 calc R . .
O303 O 0.5202(4) 0.4077(3) 0.1759(4) 0.081(2) Uani 1 1 d D . .
C304 C 0.5600(6) 0.3496(5) 0.1607(6) 0.091(3) Uani 1 1 d D . .
H30I H 0.5284 0.3089 0.1151 0.109 Uiso 1 1 calc R . .
H30J H 0.5550 0.3289 0.1940 0.109 Uiso 1 1 calc R . .
C305 C 0.6600(6) 0.3848(7) 0.1637(8) 0.140(6) Uani 1 1 d D . .
H30K H 0.6633 0.4116 0.1356 0.211 Uiso 1 1 calc R . .
H30L H 0.6905 0.3459 0.1472 0.211 Uiso 1 1 calc R . .
H30M H 0.6921 0.4201 0.2104 0.211 Uiso 1 1 calc R . .
C401 C 0.283(2) -0.1744(17) -0.5477(12) 0.155(9) Uiso 0.50 1 d PD B 1
H40D H 0.2661 -0.2103 -0.5954 0.232 Uiso 0.50 1 calc PR B 1
H40E H 0.3397 -0.1334 -0.5395 0.232 Uiso 0.50 1 calc PR B 1
H40F H 0.2317 -0.1542 -0.5359 0.232 Uiso 0.50 1 calc PR B 1
C402 C 0.3025(19) -0.2118(11) -0.5065(8) 0.118(6) Uiso 0.50 1 d PD B 1
H40G H 0.2467 -0.2547 -0.5163 0.142 Uiso 0.50 1 calc PR B 1
H40H H 0.3555 -0.2314 -0.5178 0.142 Uiso 0.50 1 calc PR B 1
O403 O 0.3250(13) -0.1617(9) -0.4369(7) 0.141(5) Uiso 0.50 1 d PD B 1
C404 C 0.3222(19) -0.1992(9) -0.3953(8) 0.120(6) Uiso 0.50 1 d PD B 1
H40I H 0.3687 -0.2268 -0.4016 0.144 Uiso 0.50 1 calc PR B 1
H40J H 0.2590 -0.2352 -0.4061 0.144 Uiso 0.50 1 calc PR B 1
C405 C 0.3449(15) -0.1399(11) -0.3252(7) 0.095(5) Uiso 0.50 1 d PD B 1
H40K H 0.3440 -0.1627 -0.2939 0.142 Uiso 0.50 1 calc PR B 1
H40L H 0.2984 -0.1131 -0.3200 0.142 Uiso 0.50 1 calc PR B 1
H40M H 0.4074 -0.1047 -0.3155 0.142 Uiso 0.50 1 calc PR B 1
C501 C -0.0252(12) 0.3266(11) -0.4272(17) 0.081(7) Uani 0.50 1 d PD C 1
H50A H -0.0303 0.2745 -0.4560 0.121 Uiso 0.50 1 calc PR C 1
H50B H -0.0729 0.3412 -0.4480 0.121 Uiso 0.50 1 calc PR C 1
H50C H -0.0351 0.3315 -0.3829 0.121 Uiso 0.50 1 calc PR C 1
C502 C 0.0688(12) 0.3757(7) -0.4192(13) 0.059(3) Uani 0.50 1 d PD C 1
H50D H 0.1169 0.3606 -0.3987 0.071 Uiso 0.50 1 calc PR C 1
H50E H 0.0792 0.3700 -0.4640 0.071 Uiso 0.50 1 calc PR C 1
O503 O 0.0782(7) 0.4523(6) -0.3775(5) 0.057(2) Uani 0.50 1 d PD C 1
C504 C 0.1671(9) 0.5022(7) -0.3671(9) 0.077(4) Uani 0.50 1 d PD C 1
H50F H 0.1797 0.4989 -0.4108 0.092 Uiso 0.50 1 calc PR C 1
H50G H 0.2162 0.4888 -0.3455 0.092 Uiso 0.50 1 calc PR C 1
C505 C 0.1693(14) 0.5800(7) -0.3229(10) 0.092(5) Uani 0.50 1 d PD C 1
H50H H 0.2306 0.6151 -0.3164 0.137 Uiso 0.50 1 calc PR C 1
H50I H 0.1589 0.5834 -0.2792 0.137 Uiso 0.50 1 calc PR C 1
H50J H 0.1199 0.5928 -0.3442 0.137 Uiso 0.50 1 calc PR C 1
C411 C 0.1957(14) -0.1589(15) -0.6061(14) 0.155(9) Uiso 0.50 1 d PD D 2
H41A H 0.1462 -0.2070 -0.6232 0.232 Uiso 0.50 1 calc PR D 2
H41B H 0.2110 -0.1489 -0.6441 0.232 Uiso 0.50 1 calc PR D 2
H41C H 0.1738 -0.1189 -0.5764 0.232 Uiso 0.50 1 calc PR D 2
C412 C 0.2800(15) -0.1616(11) -0.5681(14) 0.118(6) Uiso 0.50 1 d PD D 2
H41D H 0.2664 -0.1690 -0.5282 0.142 Uiso 0.50 1 calc PR D 2
H41E H 0.3010 -0.2034 -0.5968 0.142 Uiso 0.50 1 calc PR D 2
O413 O 0.3516(11) -0.0911(9) -0.5474(9) 0.141(5) Uiso 0.50 1 d PD D 2
C414 C 0.4297(13) -0.0805(12) -0.4998(12) 0.120(6) Uiso 0.50 1 d PD D 2
H41F H 0.4530 -0.1243 -0.5164 0.144 Uiso 0.50 1 calc PR D 2
H41G H 0.4122 -0.0744 -0.4567 0.144 Uiso 0.50 1 calc PR D 2
C415 C 0.5039(14) -0.0117(12) -0.4898(12) 0.095(5) Uiso 0.50 1 d PD D 2
H41H H 0.5600 -0.0036 -0.4577 0.142 Uiso 0.50 1 calc PR D 2
H41I H 0.4808 0.0316 -0.4722 0.142 Uiso 0.50 1 calc PR D 2
H41J H 0.5196 -0.0178 -0.5330 0.142 Uiso 0.50 1 calc PR D 2
C511 C 0.0109(15) 0.3176(13) -0.4102(17) 0.081(7) Uani 0.50 1 d PD E 2
H51A H 0.0479 0.2968 -0.3878 0.121 Uiso 0.50 1 calc PR E 2
H51B H -0.0213 0.2795 -0.4560 0.121 Uiso 0.50 1 calc PR E 2
H51C H -0.0356 0.3329 -0.3847 0.121 Uiso 0.50 1 calc PR E 2
C512 C 0.0736(12) 0.3830(10) -0.4132(13) 0.059(3) Uani 0.50 1 d PD E 2
H51D H 0.1066 0.4216 -0.3671 0.071 Uiso 0.50 1 calc PR E 2
H51E H 0.1213 0.3680 -0.4384 0.071 Uiso 0.50 1 calc PR E 2
O513 O 0.0194(7) 0.4132(6) -0.4462(5) 0.057(2) Uani 0.50 1 d PD E 2
C514 C 0.0746(10) 0.4709(8) -0.4579(8) 0.077(4) Uani 0.50 1 d PD E 2
H51F H 0.1179 0.4523 -0.4859 0.092 Uiso 0.50 1 calc PR E 2
H51G H 0.1125 0.5128 -0.4145 0.092 Uiso 0.50 1 calc PR E 2
C515 C 0.012(2) 0.498(2) -0.493(2) 0.092(5) Uani 0.50 1 d PD E 2
H51H H 0.0508 0.5381 -0.5013 0.137 Uiso 0.50 1 calc PR E 2
H51I H -0.0301 0.5167 -0.4651 0.137 Uiso 0.50 1 calc PR E 2
H51J H -0.0246 0.4563 -0.5363 0.137 Uiso 0.50 1 calc PR E 2
C601 C 0.0418(16) -0.1776(11) -0.6516(7) 0.108(8) Uani 0.50 1 d PDU F 1
H60A H 0.0848 -0.2076 -0.6611 0.162 Uiso 0.50 1 calc PR F 1
H60B H 0.0426 -0.1524 -0.6810 0.162 Uiso 0.50 1 calc PR F 1
H60C H -0.0219 -0.2103 -0.6599 0.162 Uiso 0.50 1 calc PR F 1
C602 C 0.0717(10) -0.1212(8) -0.5807(6) 0.052(4) Uani 0.50 1 d PDU F 1
H60D H 0.0724 -0.1465 -0.5509 0.063 Uiso 0.50 1 calc PR F 1
H60E H 0.1362 -0.0882 -0.5722 0.063 Uiso 0.50 1 calc PR F 1
O603 O 0.0092(7) -0.0771(5) -0.5654(4) 0.049(3) Uani 0.50 1 d PDU F 1
C604 C 0.032(2) -0.0248(16) -0.4971(7) 0.031(7) Uani 0.50 1 d PDU F 1
H60F H 0.0979 0.0078 -0.4844 0.037 Uiso 0.50 1 calc PR F 1
H60G H 0.0256 -0.0512 -0.4681 0.037 Uiso 0.50 1 calc PR F 1
C605 C -0.033(2) 0.0214(14) -0.4875(10) 0.024(6) Uani 0.50 1 d PDU F 1
H60H H -0.0156 0.0604 -0.4409 0.036 Uiso 0.50 1 calc PR F 1
H60I H -0.0976 -0.0107 -0.4969 0.036 Uiso 0.50 1 calc PR F 1
H60J H -0.0291 0.0448 -0.5183 0.036 Uiso 0.50 1 calc PR F 1
C701 C 0.3313(3) 0.3978(3) -0.0534(3) 0.0197(12) Uani 1 1 d . G 1
C702 C 0.3528(4) 0.3916(3) -0.1136(3) 0.0214(13) Uani 1 1 d . G 1
H702 H 0.3375 0.3443 -0.1515 0.026 Uiso 1 1 calc R G 1
C703 C 0.3978(4) 0.4575(3) -0.1165(3) 0.0231(13) Uani 1 1 d . G 1
C704 C 0.4205(4) 0.5268(3) -0.0610(3) 0.0280(14) Uani 1 1 d . G 1
H704 H 0.4513 0.5713 -0.0641 0.034 Uiso 1 1 calc R G 1
C705 C 0.3978(4) 0.5303(3) -0.0017(3) 0.0287(14) Uani 1 1 d . G 1
H705 H 0.4135 0.5774 0.0365 0.034 Uiso 1 1 calc R G 1
C706 C 0.3526(4) 0.4660(3) 0.0027(3) 0.0264(14) Uani 1 1 d . G 1
H706 H 0.3363 0.4683 0.0435 0.032 Uiso 1 1 calc R G 1
N707 N 0.2866(3) 0.3291(2) -0.0468(2) 0.0238(11) Uani 1 1 d . G 1
N708 N 0.4260(3) 0.4537(3) -0.1788(2) 0.0261(11) Uani 1 1 d . G 1
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
_geom_angle_publ_flag
O1 V1 N9 87.10(16) . . ?
O1 V1 Cl4 94.44(13) . . ?
N9 V1 Cl4 88.07(13) . . ?
O1 V1 Cl1 174.95(13) . . ?
N9 V1 Cl1 93.33(12) . . ?
Cl4 V1 Cl1 90.61(6) . . ?
O1 V1 Cl2 93.14(13) . . ?
N9 V1 Cl2 97.86(13) . . ?
Cl4 V1 Cl2 170.61(5) . . ?
Cl1 V1 Cl2 81.81(5) . . ?
O1 V1 Cl3 92.73(11) . . ?
N9 V1 Cl3 179.18(14) . . ?
Cl4 V1 Cl3 91.15(5) . . ?
Cl1 V1 Cl3 86.91(5) . . ?
Cl2 V1 Cl3 82.95(5) . . ?
O1 V1 V2 125.84(12) . . ?
N9 V1 V2 130.30(12) . . ?
Cl4 V1 V2 120.04(5) . . ?
Cl1 V1 V2 50.65(4) . . ?
Cl2 V1 V2 50.65(4) . . ?
Cl3 V1 V2 50.37(4) . . ?
O41 V2 N49 87.23(17) . . ?
O41 V2 Cl5 93.11(12) . . ?
N49 V2 Cl5 89.17(12) . . ?
O41 V2 Cl3 93.47(12) . . ?
N49 V2 Cl3 179.11(14) . . ?
Cl5 V2 Cl3 90.24(6) . . ?
O41 V2 Cl1 178.36(12) . . ?
N49 V2 Cl1 92.91(13) . . ?
Cl5 V2 Cl1 88.53(6) . . ?
Cl3 V2 Cl1 86.41(5) . . ?
O41 V2 Cl2 97.25(12) . . ?
N49 V2 Cl2 97.17(12) . . ?
Cl5 V2 Cl2 168.09(7) . . ?
Cl3 V2 Cl2 83.29(5) . . ?
Cl1 V2 Cl2 81.12(5) . . ?
O41 V2 V1 129.27(11) . . ?
N49 V2 V1 129.03(12) . . ?
Cl5 V2 V1 117.68(5) . . ?
Cl3 V2 V1 50.78(4) . . ?
Cl1 V2 V1 49.60(4) . . ?
Cl2 V2 V1 50.72(4) . . ?
O24 V3 N16 87.42(16) . . ?
O24 V3 Cl14 95.35(13) . . ?
N16 V3 Cl14 88.06(13) . . ?
O24 V3 Cl11 173.97(13) . . ?
N16 V3 Cl11 94.07(13) . . ?
Cl14 V3 Cl11 90.55(6) . . ?
O24 V3 Cl13 91.67(11) . . ?
N16 V3 Cl13 178.82(14) . . ?
Cl14 V3 Cl13 91.27(6) . . ?
Cl11 V3 Cl13 86.91(5) . . ?
O24 V3 Cl12 92.30(13) . . ?
N16 V3 Cl12 96.34(13) . . ?
Cl14 V3 Cl12 171.35(6) . . ?
Cl11 V3 Cl12 81.73(5) . . ?
Cl13 V3 Cl12 84.45(5) . . ?
O24 V3 V4 124.18(11) . . ?
N16 V3 V4 130.41(13) . . ?
Cl14 V3 V4 120.82(5) . . ?
Cl11 V3 V4 50.93(4) . . ?
Cl13 V3 V4 50.77(4) . . ?
Cl12 V3 V4 50.92(4) . . ?
O64 V4 N56 87.33(17) . . ?
O64 V4 Cl15 95.09(12) . . ?
N56 V4 Cl15 88.39(12) . . ?
O64 V4 Cl13 93.05(13) . . ?
N56 V4 Cl13 178.55(13) . . ?
Cl15 V4 Cl13 90.18(6) . . ?
O64 V4 Cl11 176.24(12) . . ?
N56 V4 Cl11 93.09(13) . . ?
Cl15 V4 Cl11 88.65(5) . . ?
Cl13 V4 Cl11 86.62(5) . . ?
O64 V4 Cl12 94.85(12) . . ?
N56 V4 Cl12 96.59(12) . . ?
Cl15 V4 Cl12 169.08(6) . . ?
Cl13 V4 Cl12 84.78(5) . . ?
Cl11 V4 Cl12 81.40(5) . . ?
O64 V4 V3 127.04(12) . . ?
N56 V4 V3 129.63(12) . . ?
Cl15 V4 V3 118.58(5) . . ?
Cl13 V4 V3 51.04(4) . . ?
Cl11 V4 V3 50.28(4) . . ?
Cl12 V4 V3 51.10(4) . . ?
V1 Cl1 V2 79.75(5) . . ?
V2 Cl2 V1 78.63(5) . . ?
V2 Cl3 V1 78.85(5) . . ?
V3 Cl11 V4 78.80(5) . . ?
V4 Cl12 V3 77.98(5) . . ?
V4 Cl13 V3 78.19(5) . . ?
C2 O1 V1 131.1(3) . . ?
O1 C2 C7 120.9(5) . . ?
O1 C2 C3 118.7(5) . . ?
C7 C2 C3 120.4(5) . . ?
C4 C3 C2 116.3(5) . . ?
C4 C3 C25 122.8(5) . . ?
C2 C3 C25 120.8(4) . . ?
C3 C4 C5 124.9(5) . . ?
C6 C5 C4 117.4(5) . . ?
C6 C5 C29 122.9(5) . . ?
C4 C5 C29 119.7(5) . . ?
C5 C6 C7 120.8(5) . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 C8 122.2(5) . . ?
C6 C7 C8 117.4(5) . . ?
N9 C8 C7 127.3(5) . . ?
C8 N9 C10 114.3(4) . . ?
C8 N9 V1 121.7(4) . . ?
C10 N9 V1 123.9(3) . . ?
C15 C10 C11 121.4(5) . . ?
C15 C10 N9 119.7(5) . . ?
C11 C10 N9 118.7(5) . . ?
C10 C11 C12 119.5(5) . . ?
C11 C12 C13 120.4(6) . . ?
C12 C13 C14 119.4(5) . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 N16 121.1(5) . . ?
C13 C14 N16 118.6(5) . . ?
C10 C15 C14 119.1(5) . . ?
C17 N16 C14 114.5(4) . . ?
C17 N16 V3 122.0(4) . . ?
C14 N16 V3 123.3(3) . . ?
N16 C17 C18 126.9(5) . . ?
C23 C18 C19 119.8(5) . . ?
C23 C18 C17 122.5(5) . . ?
C19 C18 C17 117.3(5) . . ?
C20 C19 C18 120.8(5) . . ?
C19 C20 C21 117.4(5) . . ?
C19 C20 C33 123.2(5) . . ?
C21 C20 C33 119.4(5) . . ?
C22 C21 C20 124.8(6) . . ?
C21 C22 C23 116.7(5) . . ?
C21 C22 C37 122.8(5) . . ?
C23 C22 C37 120.5(5) . . ?
O24 C23 C18 120.2(5) . . ?
O24 C23 C22 119.4(5) . . ?
C18 C23 C22 120.4(5) . . ?
C23 O24 V3 132.0(3) . . ?
C27 C25 C3 111.6(5) . . ?
C27 C25 C28 106.8(5) . . ?
C3 C25 C28 110.2(5) . . ?
C27 C25 C26 108.2(5) . . ?
C3 C25 C26 109.3(5) . . ?
C28 C25 C26 110.8(5) . . ?
C30 C29 C32 108.4(6) . . ?
C30 C29 C31 109.5(5) . . ?
C32 C29 C31 108.4(5) . . ?
C30 C29 C5 109.9(5) . . ?
C32 C29 C5 112.3(5) . . ?
C31 C29 C5 108.3(5) . . ?
C35 C33 C34 111.2(6) . . ?
C35 C33 C36 108.8(5) . . ?
C34 C33 C36 108.2(5) . . ?
C35 C33 C20 109.5(5) . . ?
C34 C33 C20 107.7(5) . . ?
C36 C33 C20 111.4(5) . . ?
C22 C37 C38 110.7(5) . . ?
C22 C37 C40 111.4(5) . . ?
C38 C37 C40 106.3(5) . . ?
C22 C37 C39 110.3(5) . . ?
C38 C37 C39 110.2(5) . . ?
C40 C37 C39 107.8(5) . . ?
C42 O41 V2 129.1(3) . . ?
O41 C42 C47 120.7(5) . . ?
O41 C42 C43 119.9(5) . . ?
C47 C42 C43 119.4(5) . . ?
C44 C43 C42 117.0(5) . . ?
C44 C43 C65 121.7(5) . . ?
C42 C43 C65 121.2(5) . . ?
C43 C44 C45 124.7(6) . . ?
C46 C45 C44 116.8(5) . . ?
C46 C45 C69 120.9(10) . . ?
C44 C45 C69 122.2(10) . . ?
C46 C45 C69X 127(3) . . ?
C44 C45 C69X 115(3) . . ?
C69 C45 C69X 15.3(18) . . ?
C45 C46 C47 121.7(5) . . ?
C46 C47 C42 120.3(5) . . ?
C46 C47 C48 117.6(5) . . ?
C42 C47 C48 121.8(5) . . ?
N49 C48 C47 126.5(5) . . ?
C48 N49 C50 115.1(4) . . ?
C48 N49 V2 120.8(4) . . ?
C50 N49 V2 123.1(3) . . ?
C55 C50 C51 120.8(5) . . ?
C55 C50 N49 119.0(5) . . ?
C51 C50 N49 120.2(5) . . ?
C52 C51 C50 119.6(5) . . ?
C51 C52 C53 120.1(5) . . ?
C54 C53 C52 119.9(5) . . ?
C53 C54 C55 120.9(5) . . ?
C53 C54 N56 120.4(5) . . ?
C55 C54 N56 118.7(5) . . ?
C50 C55 C54 118.7(5) . . ?
C57 N56 C54 115.0(5) . . ?
C57 N56 V4 121.5(4) . . ?
C54 N56 V4 122.5(3) . . ?
N56 C57 C58 126.2(6) . . ?
C59 C58 C63 120.0(5) . . ?
C59 C58 C57 117.4(6) . . ?
C63 C58 C57 122.4(5) . . ?
C60 C59 C58 121.8(6) . . ?
C59 C60 C61 116.7(5) . . ?
C59 C60 C73 115.2(9) . . ?
C61 C60 C73 127.8(10) . . ?
C59 C60 C73X 129.9(14) . . ?
C61 C60 C73X 113.0(13) . . ?
C73 C60 C73X 18.1(13) . . ?
C62 C61 C60 124.9(5) . . ?
C61 C62 C63 116.8(6) . . ?
C61 C62 C77 122.2(5) . . ?
C63 C62 C77 121.0(5) . . ?
O64 C63 C58 120.6(5) . . ?
O64 C63 C62 119.7(5) . . ?
C58 C63 C62 119.7(5) . . ?
C63 O64 V4 130.0(3) . . ?
C43 C65 C67 110.1(5) . . ?
C43 C65 C68 111.8(5) . . ?
C67 C65 C68 107.2(6) . . ?
C43 C65 C66 109.6(5) . . ?
C67 C65 C66 109.4(5) . . ?
C68 C65 C66 108.7(6) . . ?
C72 C69 C71 113.9(10) . . ?
C72 C69 C45 115.4(14) . . ?
C71 C69 C45 111.3(13) . . ?
C72 C69 C70 106.1(14) . . ?
C71 C69 C70 105.7(14) . . ?
C45 C69 C70 103.1(7) . . ?
C76 C73 C60 113(2) . . ?
C76 C73 C75 107.7(17) . . ?
C60 C73 C75 109.5(12) . . ?
C76 C73 C74 110.6(16) . . ?
C60 C73 C74 111.8(15) . . ?
C75 C73 C74 103(2) . . ?
C71X C69X C70X 126(3) . . ?
C71X C69X C45 116(4) . . ?
C70X C69X C45 113(4) . . ?
C71X C69X C72X 99(3) . . ?
C70X C69X C72X 100(4) . . ?
C45 C69X C72X 92(2) . . ?
C74X C73X C75X 113(2) . . ?
C74X C73X C60 107(3) . . ?
C75X C73X C60 114.9(18) . . ?
C74X C73X C76X 110(2) . . ?
C75X C73X C76X 108(3) . . ?
C60 C73X C76X 105(3) . . ?
C62 C77 C79 111.7(5) . . ?
C62 C77 C80 108.9(5) . . ?
C79 C77 C80 107.8(5) . . ?
C62 C77 C78 110.5(5) . . ?
C79 C77 C78 107.9(5) . . ?
C80 C77 C78 110.0(5) . . ?
O103 C102 C101 109.7(4) . . ?
C104 O103 C102 113.8(4) . . ?
O103 C104 C105 109.8(5) . . ?
O203 C202 C201 111.9(5) . . ?
C204 O203 C202 114.6(5) . . ?
O203 C204 C205 109.6(5) . . ?
C301 C302 O303 111.5(9) . . ?
C304 O303 C302 112.0(6) . . ?
O303 C304 C305 104.8(7) . . ?
O403 C402 C401 110.8(12) . . ?
C404 O403 C402 112.4(11) . . ?
O403 C404 C405 105.7(11) . . ?
O503 C502 C501 110.8(12) . . ?
C504 O503 C502 113.7(9) . . ?
O503 C504 C505 109.2(10) . . ?
O413 C412 C411 106.9(11) . . ?
C414 O413 C412 112.6(11) . . ?
O413 C414 C415 107.6(11) . . ?
O513 C512 C511 109.4(11) . . ?
C514 O513 C512 113.4(9) . . ?
O513 C514 C515 109.5(12) . . ?
O603 C602 C601 110.4(9) . . ?
C604 O603 C602 112.6(10) . . ?
O603 C604 C605 108.3(10) . . ?
C702 C701 C706 122.8(5) . . ?
C702 C701 N707 119.2(5) . . ?
C706 C701 N707 118.0(5) . . ?
C701 C702 C703 117.0(5) . . ?
C702 C703 C704 121.7(5) . . ?
C702 C703 N708 119.2(5) . . ?
C704 C703 N708 119.0(5) . . ?
C705 C704 C703 119.3(6) . . ?
C706 C705 C704 120.5(5) . . ?
C705 C706 C701 118.8(6) . . ?
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 O1 1.841(3) . ?
V1 N9 2.084(4) . ?
V1 Cl4 2.3604(17) . ?
V1 Cl1 2.4086(14) . ?
V1 Cl2 2.4573(17) . ?
V1 Cl3 2.4577(15) . ?
V1 V2 3.1124(12) . ?
V2 O41 1.842(4) . ?
V2 N49 2.061(5) . ?
V2 Cl5 2.3693(15) . ?
V2 Cl3 2.4434(16) . ?
V2 Cl1 2.4457(16) . ?
V2 Cl2 2.4550(14) . ?
V3 O24 1.842(4) . ?
V3 N16 2.075(4) . ?
V3 Cl14 2.3483(18) . ?
V3 Cl11 2.4154(16) . ?
V3 Cl13 2.4473(15) . ?
V3 Cl12 2.4513(17) . ?
V3 V4 3.0807(12) . ?
V4 O64 1.845(4) . ?
V4 N56 2.069(5) . ?
V4 Cl15 2.3700(15) . ?
V4 Cl13 2.4378(17) . ?
V4 Cl11 2.4380(15) . ?
V4 Cl12 2.4451(15) . ?
O1 C2 1.335(6) . ?
C2 C7 1.389(7) . ?
C2 C3 1.425(7) . ?
C3 C4 1.385(7) . ?
C3 C25 1.525(8) . ?
C4 C5 1.396(8) . ?
C5 C6 1.375(8) . ?
C5 C29 1.534(7) . ?
C6 C7 1.414(7) . ?
C7 C8 1.431(7) . ?
C8 N9 1.286(6) . ?
N9 C10 1.458(7) . ?
C10 C15 1.365(8) . ?
C10 C11 1.368(8) . ?
C11 C12 1.370(8) . ?
C12 C13 1.377(8) . ?
C13 C14 1.385(8) . ?
C14 C15 1.380(7) . ?
C14 N16 1.449(7) . ?
N16 C17 1.292(7) . ?
C17 C18 1.431(8) . ?
C18 C23 1.404(7) . ?
C18 C19 1.413(7) . ?
C19 C20 1.379(8) . ?
C20 C21 1.393(8) . ?
C20 C33 1.548(8) . ?
C21 C22 1.385(8) . ?
C22 C23 1.410(8) . ?
C22 C37 1.525(8) . ?
C23 O24 1.331(6) . ?
C25 C27 1.517(8) . ?
C25 C28 1.526(9) . ?
C25 C26 1.562(8) . ?
C29 C30 1.519(9) . ?
C29 C32 1.527(9) . ?
C29 C31 1.532(9) . ?
C33 C35 1.513(9) . ?
C33 C34 1.516(9) . ?
C33 C36 1.534(9) . ?
C37 C38 1.528(9) . ?
C37 C40 1.536(9) . ?
C37 C39 1.561(8) . ?
O41 C42 1.332(6) . ?
C42 C47 1.410(8) . ?
C42 C43 1.414(8) . ?
C43 C44 1.396(8) . ?
C43 C65 1.519(8) . ?
C44 C45 1.397(8) . ?
C45 C46 1.373(8) . ?
C45 C69 1.545(8) . ?
C45 C69X 1.545(10) . ?
C46 C47 1.403(7) . ?
C47 C48 1.427(8) . ?
C48 N49 1.298(7) . ?
N49 C50 1.443(7) . ?
C50 C55 1.379(7) . ?
C50 C51 1.386(7) . ?
C51 C52 1.376(8) . ?
C52 C53 1.377(8) . ?
C53 C54 1.375(7) . ?
C54 C55 1.383(8) . ?
C54 N56 1.440(7) . ?
N56 C57 1.295(7) . ?
C57 C58 1.437(8) . ?
C58 C59 1.397(8) . ?
C58 C63 1.406(8) . ?
C59 C60 1.366(8) . ?
C60 C61 1.397(9) . ?
C60 C73 1.547(8) . ?
C60 C73X 1.547(9) . ?
C61 C62 1.382(8) . ?
C62 C63 1.410(8) . ?
C62 C77 1.530(9) . ?
C63 O64 1.335(6) . ?
C65 C67 1.535(9) . ?
C65 C68 1.539(9) . ?
C65 C66 1.542(10) . ?
C69 C72 1.45(2) . ?
C69 C71 1.51(3) . ?
C69 C70 1.645(17) . ?
C73 C76 1.52(5) . ?
C73 C75 1.56(2) . ?
C73 C74 1.58(3) . ?
C69X C71X 1.32(7) . ?
C69X C70X 1.37(7) . ?
C69X C72X 1.81(6) . ?
C73X C74X 1.47(5) . ?
C73X C75X 1.49(3) . ?
C73X C76X 1.56(7) . ?
C77 C79 1.532(8) . ?
C77 C80 1.545(8) . ?
C77 C78 1.554(9) . ?
C101 C102 1.477(7) . ?
C102 O103 1.424(6) . ?
O103 C104 1.406(6) . ?
C104 C105 1.494(7) . ?
C201 C202 1.473(8) . ?
C202 O203 1.429(6) . ?
O203 C204 1.423(6) . ?
C204 C205 1.503(8) . ?
C301 C302 1.456(9) . ?
C302 O303 1.468(7) . ?
O303 C304 1.399(7) . ?
C304 C305 1.489(8) . ?
C401 C402 1.454(10) . ?
C402 O403 1.420(9) . ?
O403 C404 1.415(9) . ?
C404 C405 1.482(9) . ?
C501 C502 1.473(9) . ?
C502 O503 1.432(9) . ?
O503 C504 1.406(8) . ?
C504 C505 1.492(9) . ?
C411 C412 1.475(10) . ?
C412 O413 1.441(9) . ?
O413 C414 1.406(9) . ?
C414 C415 1.492(9) . ?
C511 C512 1.474(9) . ?
C512 O513 1.436(9) . ?
O513 C514 1.405(8) . ?
C514 C515 1.493(9) . ?
C601 C602 1.473(9) . ?
C602 O603 1.432(8) . ?
O603 C604 1.411(9) . ?
C604 C605 1.497(8) . ?
C701 C702 1.373(8) . ?
C701 C706 1.387(7) . ?
C701 N707 1.477(7) . ?
C702 C703 1.386(8) . ?
C703 C704 1.392(8) . ?
C703 N708 1.471(7) . ?
C704 C705 1.377(8) . ?
C705 C706 1.375(8) . ?
