#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016179.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_7016179
loop_
_publ_author_name
'Carter, E.'
'Fallis, I. A.'
'Kariuki, B. M.'
'Morgan, I. R.'
'Murphy, D. M.'
'Tatchell, T.'
'Van Doorslaer, S.'
'Vinck, E.'
_publ_section_title
;
 Structure and pulsed EPR characterization of
 N,N'-bis(5-tert-butylsalicylidene)-1,2-cyclohexanediamino-vanadium(iv)
 oxide and its adducts with propylene oxide.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7454
_journal_page_last               7462
_journal_paper_doi               10.1039/c1dt10378d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C28 H36 N2 O3 V, C H Cl3'
_chemical_formula_sum            'C29 H37 Cl3 N2 O3 V'
_chemical_formula_weight         618.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 109.868(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0144(3)
_cell_length_b                   23.0560(9)
_cell_length_c                   13.6218(4)
_cell_measurement_reflns_used    4555
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.38
_cell_volume                     2957.96(17)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10616
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0603
_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)+(0.0580P)²+2.6064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                4555
_reflns_number_total             6717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10378d.txt
_cod_data_source_block           iaf1001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7016179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C1 C 0.3599(3) 0.00093(13) 0.3346(2) 0.0252(6) Uani 1 1 d . . .
C2 C 0.4178(3) 0.02657(13) 0.2639(2) 0.0257(6) Uani 1 1 d . . .
C3 C 0.4188(4) -0.00742(14) 0.1781(2) 0.0322(7) Uani 1 1 d . . .
H3 H 0.4624 0.0073 0.1313 0.039 Uiso 1 1 calc R . .
C4 C 0.3578(3) -0.06145(14) 0.1610(2) 0.0317(7) Uani 1 1 d . . .
H4 H 0.3615 -0.0832 0.1027 0.038 Uiso 1 1 calc R . .
C5 C 0.2902(3) -0.08602(13) 0.2260(2) 0.0272(6) Uani 1 1 d . . .
C6 C 0.2973(3) -0.05453(13) 0.3141(2) 0.0266(6) Uani 1 1 d . . .
H6 H 0.2585 -0.0709 0.3625 0.032 Uiso 1 1 calc R . .
C7 C 0.2138(3) -0.14445(14) 0.1983(2) 0.0313(7) Uani 1 1 d . . .
C8 C 0.1169(4) -0.15595(17) 0.2619(3) 0.0455(9) Uani 1 1 d . . .
H8A H 0.1742 -0.1583 0.3361 0.068 Uiso 1 1 calc R . .
H8B H 0.0663 -0.1926 0.2394 0.068 Uiso 1 1 calc R . .
H8C H 0.0482 -0.1243 0.2509 0.068 Uiso 1 1 calc R . .
C9 C 0.3252(4) -0.19299(14) 0.2188(3) 0.0435(9) Uani 1 1 d . . .
H9A H 0.3923 -0.1840 0.1827 0.065 Uiso 1 1 calc R . .
H9B H 0.2777 -0.2299 0.1926 0.065 Uiso 1 1 calc R . .
H9C H 0.3765 -0.1961 0.2939 0.065 Uiso 1 1 calc R . .
C10 C 0.1236(4) -0.14550(16) 0.0825(3) 0.0424(9) Uani 1 1 d . . .
H10A H 0.0545 -0.1137 0.0673 0.064 Uiso 1 1 calc R . .
H10B H 0.0733 -0.1826 0.0655 0.064 Uiso 1 1 calc R . .
H10C H 0.1851 -0.1408 0.0404 0.064 Uiso 1 1 calc R . .
C11 C 0.3485(3) 0.03202(13) 0.4231(2) 0.0275(6) Uani 1 1 d . . .
H11 H 0.3079 0.0120 0.4671 0.033 Uiso 1 1 calc R . .
C12 C 0.3618(4) 0.11621(14) 0.5343(2) 0.0303(7) Uani 1 1 d . . .
H12 H 0.4556 0.1278 0.5859 0.036 Uiso 1 1 calc R . .
C13 C 0.2809(4) 0.08298(13) 0.5928(2) 0.0300(7) Uani 1 1 d . . .
H13A H 0.1901 0.0684 0.5430 0.036 Uiso 1 1 calc R . .
H13B H 0.3377 0.0493 0.6290 0.036 Uiso 1 1 calc R . .
C14 C 0.2520(4) 0.12313(16) 0.6718(3) 0.0418(9) Uani 1 1 d . . .
H14A H 0.1961 0.1021 0.7080 0.050 Uiso 1 1 calc R . .
H14B H 0.3433 0.1349 0.7247 0.050 Uiso 1 1 calc R . .
C15 C 0.1720(4) 0.17641(16) 0.6200(3) 0.0442(9) Uani 1 1 d . . .
H15A H 0.1547 0.2016 0.6734 0.053 Uiso 1 1 calc R . .
H15B H 0.0787 0.1648 0.5695 0.053 Uiso 1 1 calc R . .
C16 C 0.2551(4) 0.21046(14) 0.5630(3) 0.0352(7) Uani 1 1 d . . .
H16A H 0.1992 0.2445 0.5274 0.042 Uiso 1 1 calc R . .
H16B H 0.3456 0.2246 0.6138 0.042 Uiso 1 1 calc R . .
C17 C 0.2851(4) 0.17097(14) 0.4831(2) 0.0313(7) Uani 1 1 d . . .
H17 H 0.1918 0.1592 0.4310 0.038 Uiso 1 1 calc R . .
C18 C 0.3513(3) 0.25080(13) 0.3954(2) 0.0256(6) Uani 1 1 d . . .
H18 H 0.2893 0.2726 0.4207 0.031 Uiso 1 1 calc R . .
C19 C 0.4133(3) 0.28015(13) 0.3286(2) 0.0256(6) Uani 1 1 d . . .
C20 C 0.4921(3) 0.25096(13) 0.2752(2) 0.0252(6) Uani 1 1 d . . .
C21 C 0.5497(3) 0.28446(13) 0.2135(2) 0.0275(6) Uani 1 1 d . . .
H21 H 0.6065 0.2663 0.1790 0.033 Uiso 1 1 calc R . .
C22 C 0.5253(3) 0.34365(14) 0.2021(2) 0.0284(7) Uani 1 1 d . . .
H22 H 0.5675 0.3651 0.1607 0.034 Uiso 1 1 calc R . .
C23 C 0.4407(3) 0.37298(13) 0.2493(2) 0.0263(6) Uani 1 1 d . . .
C24 C 0.3867(3) 0.33998(13) 0.3126(2) 0.0260(6) Uani 1 1 d . . .
H24 H 0.3297 0.3585 0.3465 0.031 Uiso 1 1 calc R . .
C25 C 0.4041(3) 0.43766(14) 0.2322(3) 0.0333(7) Uani 1 1 d . . .
C26 C 0.4479(5) 0.46916(16) 0.3374(3) 0.0518(10) Uani 1 1 d . . .
H26A H 0.4281 0.5107 0.3257 0.078 Uiso 1 1 calc R . .
H26B H 0.5496 0.4634 0.3744 0.078 Uiso 1 1 calc R . .
H26C H 0.3939 0.4535 0.3795 0.078 Uiso 1 1 calc R . .
C27 C 0.2452(4) 0.44465(19) 0.1767(4) 0.0567(12) Uani 1 1 d . . .
H27A H 0.2171 0.4243 0.1096 0.085 Uiso 1 1 calc R . .
H27B H 0.2221 0.4859 0.1648 0.085 Uiso 1 1 calc R . .
H27C H 0.1940 0.4282 0.2200 0.085 Uiso 1 1 calc R . .
C28 C 0.4811(4) 0.46699(15) 0.1652(3) 0.0389(8) Uani 1 1 d . . .
H28A H 0.4504 0.4492 0.0957 0.058 Uiso 1 1 calc R . .
H28B H 0.5838 0.4620 0.1985 0.058 Uiso 1 1 calc R . .
H28C H 0.4581 0.5084 0.1587 0.058 Uiso 1 1 calc R . .
C29 C 0.3823(4) 0.15261(15) 0.0415(3) 0.0379(8) Uani 1 1 d . . .
H29 H 0.4259 0.1408 0.1162 0.046 Uiso 1 1 calc R . .
N1 N 0.3889(3) 0.08478(11) 0.44745(19) 0.0275(6) Uani 1 1 d . . .
N2 N 0.3730(3) 0.19687(11) 0.42428(18) 0.0253(5) Uani 1 1 d . . .
O1 O 0.4676(2) 0.08052(9) 0.27275(16) 0.0314(5) Uani 1 1 d . . .
O2 O 0.5106(2) 0.19385(9) 0.27867(15) 0.0281(5) Uani 1 1 d . . .
O3 O 0.6549(2) 0.13652(11) 0.46635(17) 0.0354(5) Uani 1 1 d . . .
V1 V 0.49867(5) 0.13812(2) 0.38022(4) 0.02362(14) Uani 1 1 d . . .
Cl1 Cl 0.30529(16) 0.09150(5) -0.03304(9) 0.0746(4) Uani 1 1 d . . .
Cl2 Cl 0.51539(14) 0.18019(5) -0.00184(11) 0.0724(4) Uani 1 1 d . . .
Cl3 Cl 0.25387(10) 0.20606(5) 0.03160(8) 0.0525(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C6 C1 C2 120.2(3) . . ?
C6 C1 C11 117.4(3) . . ?
C2 C1 C11 122.0(3) . . ?
O1 C2 C3 119.2(3) . . ?
O1 C2 C1 123.9(3) . . ?
C3 C2 C1 116.9(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C7 123.3(3) . . ?
C4 C5 C7 120.5(3) . . ?
C5 C6 C1 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C1 C6 H6 118.8 . . ?
C8 C7 C10 108.4(3) . . ?
C8 C7 C5 111.9(3) . . ?
C10 C7 C5 109.8(3) . . ?
C8 C7 C9 109.4(3) . . ?
C10 C7 C9 108.3(3) . . ?
C5 C7 C9 109.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C1 125.3(3) . . ?
N1 C11 H11 117.4 . . ?
C1 C11 H11 117.4 . . ?
N1 C12 C17 103.9(2) . . ?
N1 C12 C13 116.4(3) . . ?
C17 C12 C13 112.5(3) . . ?
N1 C12 H12 107.9 . . ?
C17 C12 H12 107.9 . . ?
C13 C12 H12 107.9 . . ?
C14 C13 C12 109.1(3) . . ?
C14 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C13 111.4(3) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C16 111.1(3) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C17 C16 C15 109.1(3) . . ?
C17 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C12 106.2(2) . . ?
N2 C17 C16 115.9(3) . . ?
C12 C17 C16 111.1(3) . . ?
N2 C17 H17 107.8 . . ?
C12 C17 H17 107.8 . . ?
C16 C17 H17 107.8 . . ?
N2 C18 C19 125.4(3) . . ?
N2 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
C24 C19 C20 119.8(3) . . ?
C24 C19 C18 117.4(3) . . ?
C20 C19 C18 122.7(3) . . ?
O2 C20 C21 119.1(3) . . ?
O2 C20 C19 123.4(3) . . ?
C21 C20 C19 117.5(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 122.4(3) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 116.4(3) . . ?
C24 C23 C25 120.2(3) . . ?
C22 C23 C25 123.4(3) . . ?
C23 C24 C19 122.7(3) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C27 C25 C26 109.4(3) . . ?
C27 C25 C23 109.5(3) . . ?
C26 C25 C23 109.9(3) . . ?
C27 C25 C28 108.1(3) . . ?
C26 C25 C28 107.8(3) . . ?
C23 C25 C28 112.1(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl2 C29 Cl3 110.0(2) . . ?
Cl2 C29 Cl1 109.42(19) . . ?
Cl3 C29 Cl1 110.7(2) . . ?
Cl2 C29 H29 108.9 . . ?
Cl3 C29 H29 108.9 . . ?
Cl1 C29 H29 108.9 . . ?
C11 N1 C12 122.5(3) . . ?
C11 N1 V1 128.1(2) . . ?
C12 N1 V1 109.37(19) . . ?
C18 N2 C17 118.3(3) . . ?
C18 N2 V1 126.4(2) . . ?
C17 N2 V1 114.75(18) . . ?
C2 O1 V1 132.38(19) . . ?
C20 O2 V1 130.25(19) . . ?
O3 V1 O2 104.94(11) . . ?
O3 V1 O1 113.95(11) . . ?
O2 V1 O1 86.98(9) . . ?
O3 V1 N1 101.32(11) . . ?
O2 V1 N1 153.19(10) . . ?
O1 V1 N1 87.33(9) . . ?
O3 V1 N2 109.90(11) . . ?
O2 V1 N2 87.93(9) . . ?
O1 V1 N2 135.68(10) . . ?
N1 V1 N2 78.05(10) . . ?
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
C1 C6 1.410(4) . ?
C1 C2 1.412(4) . ?
C1 C11 1.440(4) . ?
C2 O1 1.330(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 C7 1.532(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.528(5) . ?
C7 C10 1.529(4) . ?
C7 C9 1.537(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.289(4) . ?
C11 H11 0.9500 . ?
C12 N1 1.489(4) . ?
C12 C17 1.518(4) . ?
C12 C13 1.521(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N2 1.501(4) . ?
C17 H17 1.0000 . ?
C18 N2 1.300(4) . ?
C18 C19 1.434(4) . ?
C18 H18 0.9500 . ?
C19 C24 1.408(4) . ?
C19 C20 1.412(4) . ?
C20 O2 1.328(4) . ?
C20 C21 1.402(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 C25 1.534(4) . ?
C24 H24 0.9500 . ?
C25 C27 1.521(5) . ?
C25 C26 1.533(5) . ?
C25 C28 1.536(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Cl2 1.750(4) . ?
C29 Cl3 1.753(4) . ?
C29 Cl1 1.754(4) . ?
C29 H29 1.0000 . ?
N1 V1 2.060(3) . ?
N2 V1 2.072(3) . ?
O1 V1 1.922(2) . ?
O2 V1 1.921(2) . ?
O3 V1 1.606(2) . ?
