#------------------------------------------------------------------------------
#$Date: 2020-11-05 10:56:28 +0200 (Thu, 05 Nov 2020) $
#$Revision: 258736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/22/4322235.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_4322235
loop_
_publ_author_name
'Henk Hagen'
'Antonio Barbon'
'Ernst E. van Faassen'
'Bert T. G. Lutz'
'Jaap Boersma'
'Anthony L. Spek'
'Gerard van Koten'
_publ_contact_author_address
;
    Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Synthesis and Characterization of O,N-Chelated Vanadium(IV) Oxo Phenolate
 Complexes: Electronic Effect of Meta and Para Substituents on the
 Vanadium Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4079
_journal_page_last               4086
_journal_paper_doi               10.1021/ic9901564
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13 H22 Cl2 N2 O2 V, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C13.5 H23 Cl3 N2 O2 V'
_chemical_formula_weight         402.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.206(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9977(15)
_cell_length_b                   15.7445(9)
_cell_length_c                   14.4986(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     3776.0(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      225
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6721
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.96
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'de Meulenaer & Tompa'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                3369
_reflns_number_total             4329
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic9901564_2.cif
_cod_data_source_block           s1661c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C27 H46 Cl6 N4 O4 V2'
_cod_original_formula_weight         805.26
_cod_original_formula_moiety         '2(C13 H22 Cl2 N2 O2 V), C H2 Cl2'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4322235
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
V1 V Uani 0.16903(2) 0.15010(3) 0.16495(3) 1.000 0.0321(1)
Cl1 Cl Uani 0.28976(5) 0.10646(5) 0.15952(8) 1.000 0.0684(3)
Cl2 Cl Uani 0.14066(4) 0.00492(4) 0.18817(5) 1.000 0.0457(2)
O1 O Uani 0.10491(12) 0.17059(12) 0.05591(13) 1.000 0.0463(6)
O2 O Uani 0.12314(11) 0.16788(10) 0.26157(12) 1.000 0.0361(5)
N1 N Uani 0.21642(13) 0.27724(13) 0.19991(15) 1.000 0.0375(6)
N2 N Uani 0.11866(13) 0.06197(14) 0.40042(15) 1.000 0.0378(6)
C1 C Uani 0.11333(14) 0.23442(15) 0.31342(17) 1.000 0.0325(7)
C2 C Uani 0.12835(14) 0.31758(16) 0.29137(19) 1.000 0.0378(7)
C3 C Uani 0.11733(16) 0.38319(18) 0.3489(3) 1.000 0.0512(9)
C4 C Uani 0.09252(18) 0.3687(2) 0.4266(3) 1.000 0.0582(10)
C5 C Uani 0.07872(16) 0.2859(2) 0.4472(2) 1.000 0.0483(9)
C6 C Uani 0.08816(14) 0.21829(17) 0.39152(18) 1.000 0.0371(7)
C7 C Uani 0.15220(17) 0.33470(16) 0.2059(2) 1.000 0.0439(8)
C8 C Uani 0.2401(2) 0.3112(2) 0.1198(2) 1.000 0.0572(11)
C9 C Uani 0.28828(16) 0.27951(17) 0.2964(2) 1.000 0.0457(8)
C10 C Uani 0.06423(16) 0.13035(17) 0.4096(2) 1.000 0.0410(8)
C11 C Uani 0.20250(17) 0.0704(2) 0.4763(2) 1.000 0.0508(9)
C12 C Uani 0.0844(2) -0.02321(19) 0.4031(2) 1.000 0.0532(10)
C13 C Uani 0.0812(3) 0.4414(3) 0.4877(4) 1.000 0.104(2)
Cl3 Cl Uani 0.47247(6) 0.22915(9) 0.14169(7) 1.000 0.0906(4)
C14 C Uani 0.50000 0.1667(4) 0.25000 1.000 0.0667(18)
H1 H Uiso 0.12260 0.07100 0.33590 1.000 0.050(8)
H3 H Uiso 0.12700 0.43870 0.33480 1.000 0.0610
H5 H Uiso 0.06270 0.27530 0.49980 1.000 0.0580
H7A H Uiso 0.17120 0.39290 0.21080 1.000 0.0530
H7B H Uiso 0.10460 0.32970 0.14390 1.000 0.0530
H8A H Uiso 0.25900 0.36850 0.13570 1.000 0.0860
H8B H Uiso 0.19410 0.31030 0.05680 1.000 0.0860
H8C H Uiso 0.28240 0.27670 0.11490 1.000 0.0860
H9A H Uiso 0.30440 0.33740 0.31400 1.000 0.0680
H9B H Uiso 0.33180 0.24870 0.28950 1.000 0.0680
H9C H Uiso 0.27500 0.25390 0.34810 1.000 0.0680
H10A H Uiso 0.06400 0.12810 0.47640 1.000 0.0490
H10B H Uiso 0.00960 0.11920 0.36190 1.000 0.0490
H11A H Uiso 0.22280 0.12590 0.47180 1.000 0.0760
H11B H Uiso 0.23610 0.02820 0.46420 1.000 0.0760
H11C H Uiso 0.20290 0.06240 0.54220 1.000 0.0760
H12A H Uiso 0.11770 -0.06590 0.39120 1.000 0.0800
H12B H Uiso 0.03070 -0.02660 0.35210 1.000 0.0800
H12C H Uiso 0.08270 -0.03230 0.46770 1.000 0.0800
H13A H Uiso 0.11030 0.42970 0.55780 1.000 0.1560
H13B H Uiso 0.02480 0.44790 0.47380 1.000 0.1560
H13C H Uiso 0.10140 0.49280 0.47040 1.000 0.1560
H14A H Uiso 0.45500 0.13050 0.24500 1.000 0.0800
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.3005 0.5294 '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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 V1 Cl2 88.65(3) . . . yes
Cl1 V1 O1 110.65(9) . . . yes
Cl1 V1 O2 138.98(6) . . . yes
Cl1 V1 N1 89.65(7) . . . yes
Cl2 V1 O1 102.91(8) . . . yes
Cl2 V1 O2 81.88(5) . . . yes
Cl2 V1 N1 159.96(6) . . . yes
O1 V1 O2 110.37(10) . . . yes
O1 V1 N1 96.37(9) . . . yes
O2 V1 N1 86.37(8) . . . yes
V1 O2 C1 135.84(16) . . . yes
V1 N1 C7 109.37(17) . . . yes
V1 N1 C8 111.04(16) . . . yes
V1 N1 C9 111.15(15) . . . yes
C7 N1 C8 107.1(2) . . . yes
C7 N1 C9 109.7(2) . . . yes
C8 N1 C9 108.4(2) . . . yes
C10 N2 C11 112.3(2) . . . yes
C10 N2 C12 110.8(2) . . . yes
C11 N2 C12 111.9(2) . . . yes
C12 N2 H1 110.17 . . . no
C10 N2 H1 106.13 . . . no
C11 N2 H1 105.14 . . . no
O2 C1 C2 121.5(2) . . . yes
C2 C1 C6 120.5(2) . . . no
O2 C1 C6 117.9(2) . . . yes
C3 C2 C7 121.4(2) . . . no
C1 C2 C7 120.3(2) . . . no
C1 C2 C3 118.2(3) . . . no
C2 C3 C4 122.3(3) . . . no
C3 C4 C5 118.3(3) . . . no
C3 C4 C13 120.9(3) . . . no
C5 C4 C13 120.7(4) . . . no
C4 C5 C6 121.7(3) . . . no
C1 C6 C10 121.0(2) . . . no
C1 C6 C5 119.0(2) . . . no
C5 C6 C10 119.8(2) . . . no
N1 C7 C2 114.9(2) . . . yes
N2 C10 C6 113.9(2) . . . yes
C2 C3 H3 118.91 . . . no
C4 C3 H3 118.83 . . . no
C4 C5 H5 119.11 . . . no
C6 C5 H5 119.22 . . . no
N1 C7 H7A 108.48 . . . no
N1 C7 H7B 108.50 . . . no
C2 C7 H7A 108.61 . . . no
C2 C7 H7B 108.54 . . . no
H7A C7 H7B 107.54 . . . no
N1 C8 H8A 109.53 . . . no
N1 C8 H8B 109.43 . . . no
N1 C8 H8C 109.53 . . . no
H8A C8 H8B 109.46 . . . no
H8A C8 H8C 109.46 . . . no
H8B C8 H8C 109.41 . . . no
N1 C9 H9A 109.45 . . . no
N1 C9 H9B 109.47 . . . no
N1 C9 H9C 109.44 . . . no
H9A C9 H9B 109.52 . . . no
H9A C9 H9C 109.46 . . . no
H9B C9 H9C 109.48 . . . no
N2 C10 H10A 108.83 . . . no
N2 C10 H10B 108.77 . . . no
C6 C10 H10A 108.77 . . . no
C6 C10 H10B 108.79 . . . no
H10A C10 H10B 107.65 . . . no
N2 C11 H11A 109.56 . . . no
N2 C11 H11B 109.44 . . . no
N2 C11 H11C 109.44 . . . no
H11A C11 H11B 109.50 . . . no
H11A C11 H11C 109.46 . . . no
H11B C11 H11C 109.42 . . . no
N2 C12 H12A 109.44 . . . no
N2 C12 H12B 109.46 . . . no
N2 C12 H12C 109.50 . . . no
H12A C12 H12B 109.45 . . . no
H12A C12 H12C 109.46 . . . no
H12B C12 H12C 109.51 . . . no
C4 C13 H13A 109.41 . . . no
C4 C13 H13B 109.51 . . . no
C4 C13 H13C 109.47 . . . no
H13A C13 H13B 109.48 . . . no
H13A C13 H13C 109.48 . . . no
H13B C13 H13C 109.48 . . . no
Cl3 C14 Cl3 111.7(3) . . 2_655 yes
Cl3 C14 H14A 109.29 . . . no
Cl3 C14 H14A 109.27 . . 2_655 no
Cl3 C14 H14A 109.27 2_655 . . no
H14A C14 H14A 107.98 . . 2_655 no
Cl3 C14 H14A 109.29 2_655 . 2_655 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 Cl1 2.3096(11) . . yes
V1 Cl2 2.3946(8) . . yes
V1 O1 1.5803(19) . . yes
V1 O2 1.9065(19) . . yes
V1 N1 2.157(2) . . yes
Cl3 C14 1.751(4) . . yes
O2 C1 1.341(3) . . yes
N1 C8 1.485(4) . . yes
N1 C9 1.485(4) . . yes
N1 C7 1.497(4) . . yes
N2 C11 1.482(4) . . yes
N2 C12 1.483(4) . . yes
N2 C10 1.496(4) . . yes
N2 H1 0.9760 . . no
C1 C6 1.399(4) . . no
C1 C2 1.399(3) . . no
C2 C3 1.390(4) . . no
C2 C7 1.487(4) . . no
C3 C4 1.385(5) . . no
C4 C5 1.382(5) . . no
C4 C13 1.510(6) . . no
C5 C6 1.386(4) . . no
C6 C10 1.503(4) . . no
C3 H3 0.9295 . . no
C5 H5 0.9305 . . no
C7 H7A 0.9708 . . no
C7 H7B 0.9702 . . no
C8 H8A 0.9597 . . no
C8 H8B 0.9612 . . no
C8 H8C 0.9604 . . no
C9 H9B 0.9595 . . no
C9 H9C 0.9606 . . no
C9 H9A 0.9600 . . no
C10 H10A 0.9708 . . no
C10 H10B 0.9695 . . no
C11 H11A 0.9592 . . no
C11 H11B 0.9600 . . no
C11 H11C 0.9609 . . no
C12 H12B 0.9594 . . no
C12 H12C 0.9598 . . no
C12 H12A 0.9603 . . no
C13 H13B 0.9593 . . no
C13 H13C 0.9601 . . no
C13 H13A 0.9601 . . no
C14 H14A 0.9694 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
V1 C12 4.021(3) . 4_554 no
V1 C10 3.913(3) . 2_555 no
V1 H10B 3.1205 . 2_555 no
V1 H1 3.1662 . . no
V1 H12C 3.2451 . 4_554 no
Cl1 C14 3.6092(19) . . no
Cl1 C14 3.6092(19) . . no
Cl2 N2 3.375(2) . . no
Cl3 O1 3.081(2) . 7_555 no
Cl1 H9B 2.8312 . . no
Cl1 H3 3.0217 . 6_545 no
Cl1 H14A 2.7602 . . no
Cl1 H8C 2.7482 . . no
Cl2 H10B 3.0872 . 2_555 no
Cl2 H12B 2.9461 . 2_555 no
Cl2 H11C 2.9539 . 4_554 no
Cl2 H12C 2.9772 . 4_554 no
Cl2 H9A 2.8213 . 6_545 no
Cl2 H1 2.5148 . . no
Cl3 H5 3.0833 . 8_554 no
O1 C10 3.334(4) . 2_555 no
O1 Cl3 3.081(2) . 7_555 no
O1 C12 3.128(3) . 4_554 no
O2 C11 3.253(3) . . no
O2 N2 2.640(3) . . no
O2 C10 3.359(3) . 2_555 no
O1 H7B 2.8122 . . no
O1 H10B 2.8736 . 2_555 no
O1 H8B 2.7201 . . no
O1 H12C 2.4765 . 4_554 no
O2 H1 1.8699 . . no
O2 H9C 2.8594 . . no
O2 H10B 2.4757 . 2_555 no
N2 Cl2 3.375(2) . . no
N2 O2 2.640(3) . . no
C1 C11 3.440(4) . . no
C1 C9 3.330(4) . . no
C3 C11 3.316(5) . 7_556 no
C4 C11 3.524(5) . 7_556 no
C9 C1 3.330(4) . . no
C10 O2 3.359(3) . 2_555 no
C10 V1 3.913(3) . 2_555 no
C10 O1 3.334(4) . 2_555 no
C11 C4 3.524(5) . 7_556 no
C11 O2 3.253(3) . . no
C11 C3 3.316(5) . 7_556 no
C11 C1 3.440(4) . . no
C12 V1 4.021(3) . 4_555 no
C12 O1 3.128(3) . 4_555 no
C13 C13 3.591(8) . 3_566 no
C14 Cl1 3.609(2) . 2_655 no
C14 Cl1 3.6092(19) . . no
C1 H1 2.5906 . . no
C1 H9C 2.7677 . . no
C1 H11A 2.9169 . . no
C2 H9C 2.6338 . . no
C2 H9A 3.0700 . . no
C3 H11A 3.0270 . 7_556 no
C4 H11A 3.0604 . 7_556 no
C6 H11A 2.6683 . . no
C13 H13B 2.7979 . 3_566 no
H1 Cl2 2.5148 . . no
H1 O2 1.8699 . . no
H1 V1 3.1662 . . no
H1 C1 2.5906 . . no
H3 H7A 2.3478 . . no
H3 H13C 2.3488 . . no
H3 Cl1 3.0217 . 6_555 no
H5 Cl3 3.0833 . 8_455 no
H5 H10A 2.3437 . . no
H7A H3 2.3478 . . no
H7A H8A 2.2773 . . no
H7A H9A 2.4336 . . no
H7B H8B 2.4261 . . no
H7B O1 2.8122 . . no
H8A H9A 2.4342 . . no
H8A H7A 2.2773 . . no
H8B O1 2.7201 . . no
H8B H7B 2.4261 . . no
H8C Cl1 2.7482 . . no
H8C H9B 2.3705 . . no
H9A C2 3.0700 . . no
H9A H8A 2.4342 . . no
H9A Cl2 2.8213 . 6_555 no
H9A H7A 2.4336 . . no
H9B Cl1 2.8312 . . no
H9B H8C 2.3705 . . no
H9C C2 2.6338 . . no
H9C C1 2.7677 . . no
H9C O2 2.8594 . . no
H10A H11C 2.5199 . . no
H10A H12C 2.5574 . . no
H10A H5 2.3437 . . no
H10B H12B 2.3402 . . no
H10B V1 3.1205 . 2_555 no
H10B Cl2 3.0872 . 2_555 no
H10B O1 2.8736 . 2_555 no
H10B O2 2.4757 . 2_555 no
H11A C6 2.6683 . . no
H11A C3 3.0270 . 7_556 no
H11A C4 3.0604 . 7_556 no
H11A C1 2.9169 . . no
H11B H12A 2.4655 . . no
H11C Cl2 2.9539 . 4_555 no
H11C H10A 2.5199 . . no
H11C H12C 2.4957 . . no
H12A H11B 2.4655 . . no
H12B Cl2 2.9461 . 2_555 no
H12B H10B 2.3402 . . no
H12C H10A 2.5574 . . no
H12C H11C 2.4957 . . no
H12C V1 3.2451 . 4_555 no
H12C Cl2 2.9772 . 4_555 no
H12C O1 2.4765 . 4_555 no
H13B H13B 2.1448 . 3_566 no
H13B C13 2.7979 . 3_566 no
H13C H3 2.3488 . . no
H14A Cl1 2.7602 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H1 Cl2 0.9760 2.5148 3.375(2) 147.00 . yes
N2 H1 O2 0.9760 1.8699 2.640(3) 133.64 . yes
C8 H8C Cl1 0.9604 2.7482 3.334(3) 120.02 . yes
C9 H9A Cl2 0.9600 2.8213 3.749(3) 162.77 6_555 yes
C10 H10B O2 0.9695 2.4757 3.359(3) 151.42 2_555 yes
C12 H12C O1 0.9598 2.4765 3.128(3) 125.05 4_555 yes
C14 H14A Cl1 0.9694 2.7602 3.6092(19) 146.59 . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 V1 O2 C1 95.5(2) . . . . no
Cl2 V1 O2 C1 173.9(2) . . . . no
O1 V1 O2 C1 -85.3(2) . . . . no
N1 V1 O2 C1 10.2(2) . . . . no
Cl1 V1 N1 C7 176.94(15) . . . . no
Cl1 V1 N1 C8 58.98(19) . . . . no
Cl1 V1 N1 C9 -61.83(18) . . . . no
Cl2 V1 N1 C7 -98.0(2) . . . . no
Cl2 V1 N1 C8 144.07(19) . . . . no
Cl2 V1 N1 C9 23.3(3) . . . . no
O1 V1 N1 C7 66.20(17) . . . . no
O1 V1 N1 C8 -51.8(2) . . . . no
O1 V1 N1 C9 -172.57(19) . . . . no
O2 V1 N1 C7 -43.91(16) . . . . no
O2 V1 N1 C8 -161.9(2) . . . . no
O2 V1 N1 C9 77.32(18) . . . . no
V1 O2 C1 C2 10.2(4) . . . . no
V1 O2 C1 C6 -169.19(18) . . . . no
V1 N1 C7 C2 67.3(2) . . . . no
C8 N1 C7 C2 -172.2(2) . . . . no
C9 N1 C7 C2 -54.8(3) . . . . no
C11 N2 C10 C6 62.9(3) . . . . no
C12 N2 C10 C6 -171.0(2) . . . . no
O2 C1 C2 C7 2.8(4) . . . . no
C6 C1 C2 C3 -0.2(4) . . . . no
O2 C1 C2 C3 -179.6(3) . . . . no
C2 C1 C6 C5 -0.4(4) . . . . no
C2 C1 C6 C10 174.1(2) . . . . no
O2 C1 C6 C10 -6.5(4) . . . . no
C6 C1 C2 C7 -177.8(2) . . . . no
O2 C1 C6 C5 179.1(2) . . . . no
C7 C2 C3 C4 177.8(3) . . . . no
C1 C2 C3 C4 0.2(5) . . . . no
C1 C2 C7 N1 -46.1(3) . . . . no
C3 C2 C7 N1 136.4(3) . . . . no
C2 C3 C4 C5 0.2(5) . . . . no
C2 C3 C4 C13 179.9(4) . . . . no
C13 C4 C5 C6 179.5(4) . . . . no
C3 C4 C5 C6 -0.8(5) . . . . no
C4 C5 C6 C1 0.9(4) . . . . no
C4 C5 C6 C10 -173.7(3) . . . . no
C1 C6 C10 N2 42.1(3) . . . . no
C5 C6 C10 N2 -143.5(2) . . . . no
