#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:19:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178602 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/13/4071302.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_4071302
loop_
_publ_author_name
'Wu, Ji-Qian'
'Pan, Li'
'Hu, Ning-Hai'
'Li, Yue-Sheng'
_publ_section_title
;
 Synthesis, Structural Characterization, and Ethylene Polymerization
 Behavior of the Vanadium(III) Complexes Bearing Salicylaldiminato Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3840
_journal_paper_doi               10.1021/om800097b
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C32 H26 Cl F6 N2 O3 V'
_chemical_formula_weight         686.94
_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'
_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                 117.5080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   26.2027(16)
_cell_length_b                   14.5250(9)
_cell_length_c                   27.0211(17)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      2.65
_cell_volume                     9121.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      187(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24215
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.9760
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         8529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0556
_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)+(0.0698P)²+6.4487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                5958
_reflns_number_total             8529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800097b-file001.cif
_cod_data_source_block           3b
_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      C2/c
_cod_database_code               4071302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
V1 V 0.69479(2) 0.54663(4) 0.78939(2) 0.02713(16) Uani 1 1 d .
V2 V 1.0000 0.40216(5) 0.2500 0.0275(2) Uani 1 2 d S
Cl1 Cl 0.75570(4) 0.57734(6) 0.74969(4) 0.0388(2) Uani 1 1 d .
Cl2 Cl 1.0000 0.24128(9) 0.2500 0.0454(3) Uani 1 2 d S
F1 F 0.46130(11) 0.44925(19) 0.52577(10) 0.0733(8) Uani 1 1 d .
F2 F 0.50502(12) 0.3537(3) 0.50072(11) 0.1051(12) Uani 1 1 d .
F3 F 0.45226(12) 0.3096(2) 0.53801(11) 0.0937(11) Uani 1 1 d .
F4 F 0.92254(14) 0.6691(3) 1.05956(13) 0.1235(15) Uani 1 1 d .
F5 F 0.86492(13) 0.7210(3) 1.08402(11) 0.1227(15) Uani 1 1 d .
F6 F 0.9104(2) 0.8088(3) 1.05717(15) 0.176(2) Uani 1 1 d .
F7 F 0.67783(13) 0.4606(3) 0.02038(12) 0.1006(11) Uani 1 1 d .
F8 F 0.73534(14) 0.4871(3) -0.01313(11) 0.1112(13) Uani 1 1 d .
F9 F 0.70998(13) 0.3521(2) -0.00806(11) 0.0982(11) Uani 1 1 d .
N1 N 0.68132(11) 0.41116(18) 0.75636(11) 0.0280(6) Uani 1 1 d .
N2 N 0.71083(12) 0.68388(18) 0.82186(11) 0.0305(6) Uani 1 1 d .
N3 N 0.91418(12) 0.40605(18) 0.23758(11) 0.0300(6) Uani 1 1 d .
O1 O 0.75469(10) 0.49973(16) 0.85672(9) 0.0342(6) Uani 1 1 d .
O2 O 0.62795(9) 0.59472(15) 0.72746(9) 0.0310(5) Uani 1 1 d .
O3 O 0.63656(10) 0.51692(16) 0.82287(9) 0.0352(6) Uani 1 1 d .
O4 O 0.97473(9) 0.41520(16) 0.17203(9) 0.0338(6) Uani 1 1 d .
O5 O 1.0000 0.5500(2) 0.2500 0.0377(8) Uani 1 2 d S
C1 C 0.49087(19) 0.3715(3) 0.54050(16) 0.0540(11) Uani 1 1 d .
C2 C 0.54205(15) 0.3778(2) 0.59683(14) 0.0369(9) Uani 1 1 d .
C3 C 0.58734(16) 0.4354(2) 0.60455(14) 0.0388(9) Uani 1 1 d .
H3 H 0.5864 0.4682 0.5737 0.047 Uiso 1 1 calc R
C4 C 0.63355(15) 0.4452(2) 0.65644(13) 0.0341(8) Uani 1 1 d .
H4 H 0.6643 0.4853 0.6616 0.041 Uiso 1 1 calc R
C5 C 0.63532(14) 0.3964(2) 0.70157(13) 0.0281(7) Uani 1 1 d .
C6 C 0.59042(15) 0.3379(2) 0.69374(14) 0.0346(8) Uani 1 1 d .
H6 H 0.5915 0.3043 0.7244 0.042 Uiso 1 1 calc R
C7 C 0.54395(15) 0.3285(2) 0.64134(14) 0.0385(9) Uani 1 1 d .
H7 H 0.5133 0.2880 0.6360 0.046 Uiso 1 1 calc R
C8 C 0.71066(14) 0.3394(2) 0.78394(13) 0.0301(8) Uani 1 1 d .
H8 H 0.7005 0.2821 0.7649 0.036 Uiso 1 1 calc R
C9 C 0.75652(14) 0.3378(2) 0.83988(13) 0.0289(7) Uani 1 1 d .
C10 C 0.78300(15) 0.2524(2) 0.86118(14) 0.0372(8) Uani 1 1 d .
H10 H 0.7702 0.1993 0.8380 0.045 Uiso 1 1 calc R
C11 C 0.82657(16) 0.2439(3) 0.91421(15) 0.0416(9) Uani 1 1 d .
H11 H 0.8440 0.1857 0.9279 0.050 Uiso 1 1 calc R
C12 C 0.84508(16) 0.3214(3) 0.94779(15) 0.0440(9) Uani 1 1 d .
H12 H 0.8750 0.3158 0.9849 0.053 Uiso 1 1 calc R
C13 C 0.82099(15) 0.4064(3) 0.92841(14) 0.0392(9) Uani 1 1 d .
H13 H 0.8347 0.4587 0.9521 0.047 Uiso 1 1 calc R
C14 C 0.77622(14) 0.4166(2) 0.87387(13) 0.0301(8) Uani 1 1 d .
C15 C 0.8828(2) 0.7331(4) 1.04638(19) 0.0707(14) Uani 1 1 d .
C16 C 0.83693(17) 0.7242(3) 0.98768(16) 0.0476(10) Uani 1 1 d .
C17 C 0.78750(17) 0.6741(3) 0.97578(15) 0.0472(10) Uani 1 1 d .
H17 H 0.7822 0.6479 1.0053 0.057 Uiso 1 1 calc R
C18 C 0.74611(16) 0.6620(3) 0.92130(14) 0.0417(9) Uani 1 1 d .
H18 H 0.7123 0.6278 0.9134 0.050 Uiso 1 1 calc R
C19 C 0.75374(14) 0.6997(2) 0.87828(14) 0.0324(8) Uani 1 1 d .
C20 C 0.80317(16) 0.7492(3) 0.88985(16) 0.0440(9) Uani 1 1 d .
H20 H 0.8088 0.7748 0.8604 0.053 Uiso 1 1 calc R
C21 C 0.84413(17) 0.7610(3) 0.94459(17) 0.0526(11) Uani 1 1 d .
H21 H 0.8780 0.7952 0.9526 0.063 Uiso 1 1 calc R
C22 C 0.69261(15) 0.7551(2) 0.78943(14) 0.0356(8) Uani 1 1 d .
H22 H 0.7092 0.8127 0.8053 0.043 Uiso 1 1 calc R
C23 C 0.64986(14) 0.7557(2) 0.73192(13) 0.0325(8) Uani 1 1 d .
C24 C 0.63750(17) 0.8413(2) 0.70328(15) 0.0419(9) Uani 1 1 d .
H24 H 0.6589 0.8945 0.7218 0.050 Uiso 1 1 calc R
C25 C 0.59516(18) 0.8481(3) 0.64933(16) 0.0479(10) Uani 1 1 d .
H25 H 0.5876 0.9055 0.6304 0.057 Uiso 1 1 calc R
C26 C 0.56338(16) 0.7709(3) 0.62254(15) 0.0434(9) Uani 1 1 d .
H26 H 0.5336 0.7761 0.5853 0.052 Uiso 1 1 calc R
C27 C 0.57406(15) 0.6872(3) 0.64886(14) 0.0387(9) Uani 1 1 d .
H27 H 0.5514 0.6354 0.6297 0.046 Uiso 1 1 calc R
C28 C 0.61794(14) 0.6772(2) 0.70361(13) 0.0306(8) Uani 1 1 d .
C29 C 0.58538(18) 0.5690(3) 0.81135(19) 0.0568(12) Uani 1 1 d .
H29A H 0.5628 0.5806 0.7708 0.068 Uiso 1 1 calc R
H29B H 0.5957 0.6289 0.8310 0.068 Uiso 1 1 calc R
C30 C 0.5513(2) 0.5119(4) 0.8318(2) 0.0784(16) Uani 1 1 d .
H30A H 0.5338 0.5511 0.8499 0.094 Uiso 1 1 calc R
H30B H 0.5203 0.4780 0.8006 0.094 Uiso 1 1 calc R
C31 C 0.59304(19) 0.4477(4) 0.87228(19) 0.0645(13) Uani 1 1 d .
H31A H 0.5743 0.3890 0.8732 0.077 Uiso 1 1 calc R
H31B H 0.6113 0.4747 0.9102 0.077 Uiso 1 1 calc R
C32 C 0.63648(18) 0.4329(3) 0.85149(17) 0.0490(10) Uani 1 1 d .
H32A H 0.6750 0.4211 0.8830 0.059 Uiso 1 1 calc R
H32B H 0.6255 0.3798 0.8256 0.059 Uiso 1 1 calc R
C33 C 0.7251(2) 0.4310(4) 0.01952(18) 0.0640(13) Uani 1 1 d .
C34 C 0.77495(17) 0.4231(3) 0.07632(15) 0.0462(10) Uani 1 1 d .
C35 C 0.78408(18) 0.4916(3) 0.11441(16) 0.0564(12) Uani 1 1 d .
H35 H 0.7588 0.5429 0.1044 0.068 Uiso 1 1 calc R
C36 C 0.83002(17) 0.4863(3) 0.16736(15) 0.0520(11) Uani 1 1 d .
H36 H 0.8362 0.5340 0.1935 0.062 Uiso 1 1 calc R
C37 C 0.86698(14) 0.4119(2) 0.18244(13) 0.0310(8) Uani 1 1 d .
C38 C 0.85814(16) 0.3431(3) 0.14351(16) 0.0443(9) Uani 1 1 d .
H38 H 0.8838 0.2923 0.1530 0.053 Uiso 1 1 calc R
C39 C 0.81192(18) 0.3493(3) 0.09104(16) 0.0531(11) Uani 1 1 d .
H39 H 0.8055 0.3018 0.0646 0.064 Uiso 1 1 calc R
C40 C 0.90025(15) 0.4081(2) 0.27786(14) 0.0317(8) Uani 1 1 d .
H40 H 0.8603 0.4096 0.2672 0.038 Uiso 1 1 calc R
C41 C 0.93829(14) 0.4085(2) 0.33654(13) 0.0309(8) Uani 1 1 d .
C42 C 0.91295(16) 0.4053(2) 0.37266(14) 0.0385(9) Uani 1 1 d .
H42 H 0.8723 0.4011 0.3574 0.046 Uiso 1 1 calc R
C43 C 0.94624(18) 0.4082(3) 0.42937(16) 0.0461(10) Uani 1 1 d .
H43 H 0.9289 0.4054 0.4534 0.055 Uiso 1 1 calc R
C44 C 1.00573(18) 0.4155(3) 0.45154(15) 0.0473(10) Uani 1 1 d .
H44 H 1.0289 0.4177 0.4909 0.057 Uiso 1 1 calc R
C45 C 1.00100(14) 0.4143(2) 0.14053(13) 0.0303(8) Uani 1 1 d .
C46 C 0.96868(16) 0.4193(2) 0.08257(14) 0.0395(9) Uani 1 1 d .
H46 H 0.9281 0.4256 0.0665 0.047 Uiso 1 1 calc R
C47 C 0.9814(2) 0.6069(3) 0.20126(18) 0.0686(14) Uani 1 1 d .
H47A H 0.9427 0.5880 0.1724 0.082 Uiso 1 1 calc R
H47B H 1.0087 0.6025 0.1854 0.082 Uiso 1 1 calc R
C48 C 0.9800(3) 0.7025(3) 0.2207(2) 0.0832(17) Uani 1 1 d .
H48A H 0.9918 0.7474 0.2004 0.100 Uiso 1 1 calc R
H48B H 0.9408 0.7184 0.2148 0.100 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'
F F 0.0171 0.0103 '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 O2 171.53(10) . .
O1 V1 N1 88.49(10) . .
O2 V1 N1 93.64(10) . .
O1 V1 N2 91.29(10) . .
O2 V1 N2 86.88(10) . .
N1 V1 N2 177.91(11) . .
O1 V1 O3 87.59(10) . .
O2 V1 O3 84.27(9) . .
N1 V1 O3 88.76(10) . .
N2 V1 O3 93.30(10) . .
O1 V1 Cl1 94.06(8) . .
O2 V1 Cl1 94.14(7) . .
N1 V1 Cl1 90.01(8) . .
N2 V1 Cl1 87.94(8) . .
O3 V1 Cl1 177.92(7) . .
O4 V2 O4 168.58(15) 2_755 .
O4 V2 N3 88.50(10) 2_755 .
O4 V2 N3 91.20(10) . .
O4 V2 N3 91.20(10) 2_755 2_755
O4 V2 N3 88.50(10) . 2_755
N3 V2 N3 176.94(15) . 2_755
O4 V2 O5 84.29(7) 2_755 .
O4 V2 O5 84.29(7) . .
N3 V2 O5 88.47(7) . .
N3 V2 O5 88.47(7) 2_755 .
O4 V2 Cl2 95.71(7) 2_755 .
O4 V2 Cl2 95.71(7) . .
N3 V2 Cl2 91.53(7) . .
N3 V2 Cl2 91.53(7) 2_755 .
O5 V2 Cl2 180.000(1) . .
C8 N1 C5 117.7(3) . .
C8 N1 V1 124.1(2) . .
C5 N1 V1 118.2(2) . .
C22 N2 C19 117.0(3) . .
C22 N2 V1 121.7(2) . .
C19 N2 V1 119.6(2) . .
C40 N3 C37 115.4(3) . .
C40 N3 V2 123.9(2) . .
C37 N3 V2 120.7(2) . .
C14 O1 V1 133.9(2) . .
C28 O2 V1 130.6(2) . .
C29 O3 C32 109.1(3) . .
C29 O3 V1 125.1(2) . .
C32 O3 V1 124.9(2) . .
C45 O4 V2 134.0(2) . .
C47 O5 C47 109.7(4) 2_755 .
C47 O5 V2 125.1(2) 2_755 .
C47 O5 V2 125.1(2) . .
F2 C1 F1 105.6(4) . .
F2 C1 F3 108.7(4) . .
F1 C1 F3 103.6(4) . .
F2 C1 C2 112.7(4) . .
F1 C1 C2 112.3(3) . .
F3 C1 C2 113.3(3) . .
C7 C2 C3 119.9(3) . .
C7 C2 C1 120.6(4) . .
C3 C2 C1 119.5(3) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.9(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 119.7(3) . .
C6 C5 N1 120.0(3) . .
C4 C5 N1 120.1(3) . .
C7 C6 C5 120.1(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C2 C7 C6 120.0(3) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N1 C8 C9 127.0(3) . .
N1 C8 H8 116.5 . .
C9 C8 H8 116.5 . .
C14 C9 C10 119.1(3) . .
C14 C9 C8 123.5(3) . .
C10 C9 C8 117.4(3) . .
C11 C10 C9 121.6(3) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 119.0(3) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 121.3(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 120.5(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
O1 C14 C13 118.5(3) . .
O1 C14 C9 123.0(3) . .
C13 C14 C9 118.4(3) . .
F6 C15 F5 107.9(5) . .
F6 C15 F4 104.6(5) . .
F5 C15 F4 102.5(5) . .
F6 C15 C16 114.4(5) . .
F5 C15 C16 114.4(4) . .
F4 C15 C16 112.0(4) . .
C21 C16 C17 119.2(4) . .
C21 C16 C15 120.7(4) . .
C17 C16 C15 120.0(4) . .
C18 C17 C16 120.2(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.1(4) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 120.0(3) . .
C18 C19 N2 119.0(3) . .
C20 C19 N2 121.0(3) . .
C21 C20 C19 119.3(4) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C16 C21 C20 121.2(4) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
N2 C22 C23 126.6(3) . .
N2 C22 H22 116.7 . .
C23 C22 H22 116.7 . .
C28 C23 C24 118.9(3) . .
C28 C23 C22 123.5(3) . .
C24 C23 C22 117.6(3) . .
C25 C24 C23 120.8(4) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 119.6(4) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C27 C26 C25 121.2(3) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C28 120.8(4) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
O2 C28 C27 119.2(3) . .
O2 C28 C23 122.1(3) . .
C27 C28 C23 118.7(3) . .
O3 C29 C30 106.4(3) . .
O3 C29 H29A 110.4 . .
C30 C29 H29A 110.4 . .
O3 C29 H29B 110.4 . .
C30 C29 H29B 110.4 . .
H29A C29 H29B 108.6 . .
C31 C30 C29 105.1(4) . .
C31 C30 H30A 110.7 . .
C29 C30 H30A 110.7 . .
C31 C30 H30B 110.7 . .
C29 C30 H30B 110.7 . .
H30A C30 H30B 108.8 . .
C30 C31 C32 104.2(3) . .
C30 C31 H31A 110.9 . .
C32 C31 H31A 110.9 . .
C30 C31 H31B 110.9 . .
C32 C31 H31B 110.9 . .
H31A C31 H31B 108.9 . .
O3 C32 C31 105.5(3) . .
O3 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
O3 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.8 . .
F8 C33 F7 107.0(4) . .
F8 C33 F9 105.0(4) . .
F7 C33 F9 104.6(4) . .
F8 C33 C34 112.7(4) . .
F7 C33 C34 112.9(4) . .
F9 C33 C34 113.9(4) . .
C39 C34 C35 119.6(4) . .
C39 C34 C33 121.5(4) . .
C35 C34 C33 118.9(4) . .
C34 C35 C36 120.2(4) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C35 C36 C37 120.4(4) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C36 C37 C38 119.3(3) . .
C36 C37 N3 120.2(3) . .
C38 C37 N3 120.4(3) . .
C39 C38 C37 119.5(4) . .
C39 C38 H38 120.3 . .
C37 C38 H38 120.3 . .
C34 C39 C38 121.0(4) . .
C34 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
N3 C40 C41 127.4(3) . .
N3 C40 H40 116.3 . .
C41 C40 H40 116.3 . .
C42 C41 C45 119.4(3) . 2_755
C42 C41 C40 117.2(3) . .
C45 C41 C40 123.4(3) 2_755 .
C43 C42 C41 120.8(4) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C44 119.5(3) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C46 C44 C43 120.9(3) 2_755 .
C46 C44 H44 119.6 2_755 .
C43 C44 H44 119.6 . .
O4 C45 C46 119.8(3) . .
O4 C45 C41 122.2(3) . 2_755
C46 C45 C41 118.0(3) . 2_755
C44 C46 C45 121.4(4) 2_755 .
C44 C46 H46 119.3 2_755 .
C45 C46 H46 119.3 . .
O5 C47 C48 105.4(4) . .
O5 C47 H47A 110.7 . .
C48 C47 H47A 110.7 . .
O5 C47 H47B 110.7 . .
C48 C47 H47B 110.7 . .
H47A C47 H47B 108.8 . .
C48 C48 C47 105.3(3) 2_755 .
C48 C48 H48A 110.7 2_755 .
C47 C48 H48A 110.7 . .
C48 C48 H48B 110.7 2_755 .
C47 C48 H48B 110.7 . .
H48A C48 H48B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.897(2) .
V1 O2 1.910(2) .
V1 N1 2.122(3) .
V1 N2 2.140(3) .
V1 O3 2.146(2) .
V1 Cl1 2.3405(10) .
V2 O4 1.904(2) 2_755
V2 O4 1.904(2) .
V2 N3 2.115(3) .
V2 N3 2.116(3) 2_755
V2 O5 2.147(3) .
V2 Cl2 2.3368(15) .
F1 C1 1.322(5) .
F2 C1 1.314(5) .
F3 C1 1.332(5) .
F4 C15 1.317(6) .
F5 C15 1.313(6) .
F6 C15 1.273(6) .
F7 C33 1.322(6) .
F8 C33 1.316(5) .
F9 C33 1.324(6) .
N1 C8 1.305(4) .
N1 C5 1.429(4) .
N2 C22 1.296(4) .
N2 C19 1.434(4) .
N3 C40 1.298(4) .
N3 C37 1.433(4) .
O1 C14 1.323(4) .
O2 C28 1.328(4) .
O3 C29 1.443(4) .
O3 C32 1.446(4) .
O4 C45 1.319(4) .
O5 C47 1.436(4) 2_755
O5 C47 1.436(4) .
C1 C2 1.496(5) .
C2 C7 1.381(5) .
C2 C3 1.386(5) .
C3 C4 1.373(5) .
C3 H3 0.9500 .
C4 C5 1.393(4) .
C4 H4 0.9500 .
C5 C6 1.385(5) .
C6 C7 1.383(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.432(4) .
C8 H8 0.9500 .
C9 C14 1.407(5) .
C9 C10 1.409(5) .
C10 C11 1.364(5) .
C10 H10 0.9500 .
C11 C12 1.386(5) .
C11 H11 0.9500 .
C12 C13 1.375(5) .
C12 H12 0.9500 .
C13 C14 1.405(4) .
C13 H13 0.9500 .
C15 C16 1.488(6) .
C16 C21 1.371(6) .
C16 C17 1.388(5) .
C17 C18 1.378(5) .
C17 H17 0.9500 .
C18 C19 1.380(5) .
C18 H18 0.9500 .
C19 C20 1.385(5) .
C20 C21 1.379(5) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.436(5) .
C22 H22 0.9500 .
C23 C28 1.412(5) .
C23 C24 1.421(5) .
C24 C25 1.368(5) .
C24 H24 0.9500 .
C25 C26 1.385(5) .
C25 H25 0.9500 .
C26 C27 1.371(5) .
C26 H26 0.9500 .
C27 C28 1.400(5) .
C27 H27 0.9500 .
C29 C30 1.500(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.468(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.499(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.491(6) .
C34 C39 1.375(6) .
C34 C35 1.371(6) .
C35 C36 1.382(5) .
C35 H35 0.9500 .
C36 C37 1.381(5) .
C36 H36 0.9500 .
C37 C38 1.390(5) .
C38 C39 1.378(5) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.431(5) .
C40 H40 0.9500 .
C41 C42 1.412(5) .
C41 C45 1.418(5) 2_755
C42 C43 1.370(5) .
C42 H42 0.9500 .
C43 C44 1.392(6) .
C43 H43 0.9500 .
C44 C46 1.369(5) 2_755
C44 H44 0.9500 .
C45 C46 1.396(5) .
C45 C41 1.418(5) 2_755
C46 C44 1.369(5) 2_755
C46 H46 0.9500 .
C47 C48 1.492(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C48 1.438(10) 2_755
C48 H48A 0.9900 .
C48 H48B 0.9900 .
