#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002558.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_7002558
loop_
_publ_author_name
'Xu, Bao-Chang'
'Hu, Tao'
'Wu, Ji-Qian'
'Hu, Ning-Hai'
'Li, Yue-Sheng'
_publ_section_title
;
 Novel vanadium(iii) complexes with bidentate N,N-chelating
 iminopyrrolide ligands: synthesis, characterization and catalytic
 behaviour of ethylene polymerization and copolymerization with
 10-undecen-1-ol
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8854
_journal_page_last               8863
_journal_paper_doi               10.1039/b909495d
_journal_year                    2009
_chemical_formula_sum            'C25 H37 Cl2 N2 O2 V'
_chemical_formula_weight         519.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8743(11)
_cell_length_b                   9.1538(6)
_cell_length_c                   34.753(2)
_cell_measurement_reflns_used    2920
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.30
_cell_volume                     5226.1(6)
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            28426
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         10299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0668
_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)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                6293
_reflns_number_total             10299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909495d.txt
_cod_data_source_block           p164
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7002558
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.98102(4) 0.04811(7) 0.10134(2) 0.02377(18) Uani 1 1 d . . .
V2 V 0.48743(4) 0.71468(7) 0.11118(2) 0.02265(17) Uani 1 1 d . . .
Cl1 Cl 1.08965(6) 0.01621(13) 0.07015(4) 0.0419(3) Uani 1 1 d . . .
Cl2 Cl 1.03698(6) 0.23075(11) 0.14555(3) 0.0377(3) Uani 1 1 d . . .
Cl3 Cl 0.54122(6) 0.55645(11) 0.16271(3) 0.0371(3) Uani 1 1 d . . .
Cl4 Cl 0.60088(6) 0.72689(13) 0.08247(3) 0.0425(3) Uani 1 1 d . . .
O1 O 0.93043(15) 0.2018(3) 0.05971(8) 0.0298(7) Uani 1 1 d . . .
O2 O 1.03238(14) -0.1173(3) 0.13924(8) 0.0270(6) Uani 1 1 d . . .
O3 O 0.53371(14) 0.8939(3) 0.14381(8) 0.0258(6) Uani 1 1 d . . .
O4 O 0.44566(15) 0.5413(3) 0.07472(8) 0.0311(7) Uani 1 1 d . . .
N1 N 0.87510(18) 0.0330(3) 0.12669(9) 0.0229(7) Uani 1 1 d . . .
N2 N 0.91067(18) -0.1002(3) 0.06523(10) 0.0258(8) Uani 1 1 d . . .
N3 N 0.37470(18) 0.7303(3) 0.13028(9) 0.0245(7) Uani 1 1 d . . .
N4 N 0.42106(18) 0.8488(3) 0.06951(10) 0.0264(8) Uani 1 1 d . . .
C1 C 0.8375(2) -0.1320(4) 0.07468(12) 0.0233(9) Uani 1 1 d . . .
C2 C 0.7914(2) -0.2241(4) 0.04635(12) 0.0305(10) Uani 1 1 d . . .
H2 H 0.7392 -0.2632 0.0461 0.037 Uiso 1 1 calc R . .
C3 C 0.8376(2) -0.2471(4) 0.01840(13) 0.0350(10) Uani 1 1 d . . .
H3 H 0.8227 -0.3050 -0.0048 0.042 Uiso 1 1 calc R . .
C4 C 0.9092(3) -0.1697(4) 0.03097(12) 0.0320(10) Uani 1 1 d . . .
H4 H 0.9517 -0.1661 0.0172 0.038 Uiso 1 1 calc R . .
C5 C 1.0214(3) -0.2709(4) 0.12954(14) 0.0396(11) Uani 1 1 d . . .
H5A H 1.0452 -0.2958 0.1069 0.048 Uiso 1 1 calc R . .
H5B H 0.9629 -0.2968 0.1229 0.048 Uiso 1 1 calc R . .
C6 C 1.0654(3) -0.3495(5) 0.16634(14) 0.0427(12) Uani 1 1 d . . .
H6A H 1.0830 -0.4480 0.1600 0.051 Uiso 1 1 calc R . .
H6B H 1.0305 -0.3587 0.1856 0.051 Uiso 1 1 calc R . .
C7 C 1.1381(3) -0.2512(5) 0.18213(15) 0.0499(13) Uani 1 1 d . . .
H7A H 1.1525 -0.2526 0.2114 0.060 Uiso 1 1 calc R . .
H7B H 1.1858 -0.2835 0.1723 0.060 Uiso 1 1 calc R . .
C8 C 1.1119(2) -0.1004(5) 0.16709(14) 0.0417(12) Uani 1 1 d . . .
H8A H 1.1070 -0.0356 0.1892 0.050 Uiso 1 1 calc R . .
H8B H 1.1520 -0.0576 0.1536 0.050 Uiso 1 1 calc R . .
C9 C 0.8466(3) -0.2344(5) 0.20692(18) 0.0634(16) Uani 1 1 d . . .
H9A H 0.8241 -0.2151 0.2301 0.095 Uiso 1 1 calc R . .
H9B H 0.8728 -0.3305 0.2097 0.095 Uiso 1 1 calc R . .
H9C H 0.8026 -0.2328 0.1830 0.095 Uiso 1 1 calc R . .
C10 C 0.9797(3) -0.1223(5) 0.24028(15) 0.0581(15) Uani 1 1 d . . .
H10A H 1.0173 -0.0416 0.2391 0.087 Uiso 1 1 calc R . .
H10B H 1.0086 -0.2154 0.2409 0.087 Uiso 1 1 calc R . .
H10C H 0.9587 -0.1128 0.2642 0.087 Uiso 1 1 calc R . .
C11 C 0.9090(2) -0.1175(4) 0.20390(12) 0.0331(10) Uani 1 1 d . . .
H11 H 0.9313 -0.1409 0.1803 0.040 Uiso 1 1 calc R . .
C12 C 0.8707(2) 0.0341(4) 0.19754(12) 0.0294(10) Uani 1 1 d . . .
C13 C 0.8488(2) 0.1049(5) 0.22896(13) 0.0379(11) Uani 1 1 d . . .
H13 H 0.8584 0.0589 0.2541 0.045 Uiso 1 1 calc R . .
C14 C 0.8132(2) 0.2412(5) 0.22397(14) 0.0412(12) Uani 1 1 d . . .
H14 H 0.7982 0.2878 0.2457 0.049 Uiso 1 1 calc R . .
C15 C 0.7994(2) 0.3106(5) 0.18800(15) 0.0398(12) Uani 1 1 d . . .
H15 H 0.7748 0.4046 0.1851 0.048 Uiso 1 1 calc R . .
C16 C 0.8210(2) 0.2447(4) 0.15567(13) 0.0295(10) Uani 1 1 d . . .
C17 C 0.8556(2) 0.1041(4) 0.16079(12) 0.0246(9) Uani 1 1 d . . .
C18 C 0.8036(3) 0.3225(5) 0.11617(14) 0.0387(11) Uani 1 1 d . . .
H18 H 0.8361 0.2728 0.0993 0.046 Uiso 1 1 calc R . .
C19 C 0.8297(4) 0.4817(5) 0.11997(19) 0.084(2) Uani 1 1 d . . .
H19A H 0.7914 0.5378 0.1315 0.126 Uiso 1 1 calc R . .
H19B H 0.8301 0.5208 0.0938 0.126 Uiso 1 1 calc R . .
H19C H 0.8844 0.4891 0.1371 0.126 Uiso 1 1 calc R . .
C20 C 0.7143(3) 0.3084(7) 0.09542(17) 0.081(2) Uani 1 1 d . . .
H20A H 0.7008 0.2051 0.0900 0.121 Uiso 1 1 calc R . .
H20B H 0.7039 0.3627 0.0705 0.121 Uiso 1 1 calc R . .
H20C H 0.6804 0.3482 0.1124 0.121 Uiso 1 1 calc R . .
C21 C 0.9726(3) 0.3348(5) 0.05178(15) 0.0437(12) Uani 1 1 d . . .
H21A H 1.0295 0.3127 0.0507 0.052 Uiso 1 1 calc R . .
H21B H 0.9729 0.4088 0.0726 0.052 Uiso 1 1 calc R . .
C22 C 0.9249(3) 0.3890(5) 0.01222(15) 0.0447(13) Uani 1 1 d . . .
H22A H 0.9244 0.4971 0.0113 0.054 Uiso 1 1 calc R . .
H22B H 0.9484 0.3514 -0.0095 0.054 Uiso 1 1 calc R . .
C23 C 0.8405(3) 0.3293(5) 0.00928(14) 0.0413(12) Uani 1 1 d . . .
H23A H 0.8096 0.3899 0.0244 0.050 Uiso 1 1 calc R . .
H23B H 0.8097 0.3230 -0.0186 0.050 Uiso 1 1 calc R . .
C24 C 0.8580(2) 0.1806(5) 0.02728(13) 0.0378(11) Uani 1 1 d . . .
H24A H 0.8115 0.1445 0.0375 0.045 Uiso 1 1 calc R . .
H24B H 0.8694 0.1100 0.0076 0.045 Uiso 1 1 calc R . .
C25 C 0.8218(2) -0.0605(4) 0.10775(11) 0.0247(9) Uani 1 1 d . . .
H25 H 0.7732 -0.0796 0.1163 0.030 Uiso 1 1 calc R . .
C26 C 0.3431(2) 0.8795(4) 0.07411(12) 0.0259(9) Uani 1 1 d . . .
C27 C 0.3025(2) 0.9674(4) 0.04335(13) 0.0323(10) Uani 1 1 d . . .
H27 H 0.2488 1.0048 0.0397 0.039 Uiso 1 1 calc R . .
C28 C 0.3558(3) 0.9899(4) 0.01893(13) 0.0358(11) Uani 1 1 d . . .
H28 H 0.3453 1.0451 -0.0048 0.043 Uiso 1 1 calc R . .
C29 C 0.4274(2) 0.9169(4) 0.03565(12) 0.0314(10) Uani 1 1 d . . .
H29 H 0.4744 0.9148 0.0249 0.038 Uiso 1 1 calc R . .
C30 C 0.3887(3) 0.5513(5) 0.03623(12) 0.0412(11) Uani 1 1 d . . .
H30A H 0.4093 0.6189 0.0186 0.049 Uiso 1 1 calc R . .
H30B H 0.3348 0.5860 0.0391 0.049 Uiso 1 1 calc R . .
C31 C 0.3830(3) 0.3979(5) 0.02021(15) 0.0571(15) Uani 1 1 d . . .
H31A H 0.3407 0.3412 0.0292 0.068 Uiso 1 1 calc R . .
H31B H 0.3707 0.3978 -0.0090 0.068 Uiso 1 1 calc R . .
C32 C 0.4661(3) 0.3372(5) 0.03711(17) 0.0629(16) Uani 1 1 d . . .
H32A H 0.4641 0.2295 0.0393 0.075 Uiso 1 1 calc R . .
H32B H 0.5041 0.3632 0.0203 0.075 Uiso 1 1 calc R . .
C33 C 0.4920(3) 0.4050(5) 0.07670(17) 0.0576(16) Uani 1 1 d . . .
H33A H 0.4797 0.3396 0.0973 0.069 Uiso 1 1 calc R . .
H33B H 0.5512 0.4253 0.0830 0.069 Uiso 1 1 calc R . .
C34 C 0.6124(2) 0.8905(5) 0.17233(14) 0.0450(12) Uani 1 1 d . . .
H34A H 0.6081 0.8348 0.1962 0.054 Uiso 1 1 calc R . .
H34B H 0.6541 0.8436 0.1605 0.054 Uiso 1 1 calc R . .
C35 C 0.6346(3) 1.0425(5) 0.18264(18) 0.0645(16) Uani 1 1 d . . .
H35A H 0.6778 1.0754 0.1695 0.077 Uiso 1 1 calc R . .
H35B H 0.6547 1.0530 0.2116 0.077 Uiso 1 1 calc R . .
C36 C 0.5588(3) 1.1305(5) 0.16856(15) 0.0532(14) Uani 1 1 d . . .
H36A H 0.5717 1.2298 0.1605 0.064 Uiso 1 1 calc R . .
H36B H 0.5275 1.1384 0.1893 0.064 Uiso 1 1 calc R . .
C37 C 0.5130(3) 1.0447(4) 0.13391(15) 0.0462(12) Uani 1 1 d . . .
H37A H 0.4537 1.0606 0.1300 0.055 Uiso 1 1 calc R . .
H37B H 0.5299 1.0733 0.1095 0.055 Uiso 1 1 calc R . .
C38 C 0.4707(3) 0.8794(6) 0.24798(15) 0.0659(16) Uani 1 1 d . . .
H38A H 0.4400 0.8793 0.2688 0.099 Uiso 1 1 calc R . .
H38B H 0.5022 0.9700 0.2495 0.099 Uiso 1 1 calc R . .
H38C H 0.5078 0.7956 0.2516 0.099 Uiso 1 1 calc R . .
C39 C 0.3509(3) 0.9952(5) 0.20226(18) 0.0618(15) Uani 1 1 d . . .
H39A H 0.3141 0.9889 0.1760 0.093 Uiso 1 1 calc R . .
H39B H 0.3803 1.0883 0.2047 0.093 Uiso 1 1 calc R . .
H39C H 0.3192 0.9894 0.2226 0.093 Uiso 1 1 calc R . .
C40 C 0.4117(2) 0.8691(5) 0.20762(13) 0.0382(11) Uani 1 1 d . . .
H40 H 0.4443 0.8804 0.1871 0.046 Uiso 1 1 calc R . .
C41 C 0.3681(2) 0.7236(5) 0.20049(12) 0.0319(10) Uani 1 1 d . . .
C42 C 0.3443(3) 0.6513(5) 0.23125(13) 0.0422(12) Uani 1 1 d . . .
H42 H 0.3570 0.6928 0.2570 0.051 Uiso 1 1 calc R . .
C43 C 0.3029(3) 0.5214(6) 0.22518(14) 0.0458(13) Uani 1 1 d . . .
H43 H 0.2864 0.4748 0.2465 0.055 Uiso 1 1 calc R . .
C44 C 0.2850(3) 0.4585(5) 0.18831(15) 0.0416(12) Uani 1 1 d . . .
H44 H 0.2565 0.3684 0.1845 0.050 Uiso 1 1 calc R . .
C45 C 0.3082(2) 0.5247(4) 0.15631(13) 0.0311(10) Uani 1 1 d . . .
C46 C 0.3495(2) 0.6581(4) 0.16302(12) 0.0281(10) Uani 1 1 d . . .
C47 C 0.2864(3) 0.4527(5) 0.11576(15) 0.0437(12) Uani 1 1 d . . .
H47 H 0.3208 0.4984 0.0991 0.052 Uiso 1 1 calc R . .
C48 C 0.1973(3) 0.4799(6) 0.09559(16) 0.0632(15) Uani 1 1 d . . .
H48A H 0.1622 0.4345 0.1111 0.095 Uiso 1 1 calc R . .
H48B H 0.1856 0.4374 0.0690 0.095 Uiso 1 1 calc R . .
H48C H 0.1869 0.5853 0.0937 0.095 Uiso 1 1 calc R . .
C49 C 0.3042(4) 0.2896(5) 0.11806(19) 0.080(2) Uani 1 1 d . . .
H49A H 0.3592 0.2729 0.1342 0.121 Uiso 1 1 calc R . .
H49B H 0.3004 0.2512 0.0914 0.121 Uiso 1 1 calc R . .
H49C H 0.2645 0.2398 0.1301 0.121 Uiso 1 1 calc R . .
C50 C 0.3223(2) 0.8138(4) 0.10698(12) 0.0261(9) Uani 1 1 d . . .
H50 H 0.2702 0.8303 0.1122 0.031 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 V1 O1 86.14(12) . . ?
N2 V1 O2 90.27(11) . . ?
O1 V1 O2 175.24(11) . . ?
N2 V1 N1 77.84(12) . . ?
O1 V1 N1 94.66(11) . . ?
O2 V1 N1 87.64(11) . . ?
N2 V1 Cl2 168.58(9) . . ?
O1 V1 Cl2 90.78(8) . . ?
O2 V1 Cl2 93.34(8) . . ?
N1 V1 Cl2 91.47(9) . . ?
N2 V1 Cl1 92.24(9) . . ?
O1 V1 Cl1 90.15(8) . . ?
O2 V1 Cl1 86.85(8) . . ?
N1 V1 Cl1 168.63(9) . . ?
Cl2 V1 Cl1 98.77(5) . . ?
N4 V2 O3 89.36(12) . . ?
N4 V2 O4 88.37(12) . . ?
O3 V2 O4 175.08(11) . . ?
N4 V2 N3 78.34(12) . . ?
O3 V2 N3 91.61(11) . . ?
O4 V2 N3 92.21(11) . . ?
N4 V2 Cl3 169.44(9) . . ?
O3 V2 Cl3 92.30(8) . . ?
O4 V2 Cl3 90.72(8) . . ?
N3 V2 Cl3 91.19(9) . . ?
N4 V2 Cl4 92.21(9) . . ?
O3 V2 Cl4 87.27(8) . . ?
O4 V2 Cl4 88.45(8) . . ?
N3 V2 Cl4 170.50(9) . . ?
Cl3 V2 Cl4 98.29(5) . . ?
C21 O1 C24 108.6(3) . . ?
C21 O1 V1 123.9(2) . . ?
C24 O1 V1 125.9(2) . . ?
C5 O2 C8 107.7(3) . . ?
C5 O2 V1 123.5(2) . . ?
C8 O2 V1 122.0(2) . . ?
C37 O3 C34 108.3(3) . . ?
C37 O3 V2 126.4(2) . . ?
C34 O3 V2 122.1(2) . . ?
C30 O4 C33 109.2(3) . . ?
C30 O4 V2 125.3(2) . . ?
C33 O4 V2 121.7(2) . . ?
C25 N1 C17 116.5(3) . . ?
C25 N1 V1 111.9(2) . . ?
C17 N1 V1 131.5(2) . . ?
C4 N2 C1 105.9(3) . . ?
C4 N2 V1 138.7(3) . . ?
C1 N2 V1 114.9(3) . . ?
C50 N3 C46 118.2(3) . . ?
C50 N3 V2 111.6(3) . . ?
C46 N3 V2 130.1(2) . . ?
C29 N4 C26 105.8(3) . . ?
C29 N4 V2 139.1(3) . . ?
C26 N4 V2 115.0(3) . . ?
N2 C1 C2 110.2(4) . . ?
N2 C1 C25 116.4(3) . . ?
C2 C1 C25 133.2(4) . . ?
C1 C2 C3 105.9(4) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C4 C3 C2 106.8(4) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N2 C4 C3 111.2(4) . . ?
N2 C4 H4 124.4 . . ?
C3 C4 H4 124.4 . . ?
O2 C5 C6 104.7(4) . . ?
O2 C5 H5A 110.8 . . ?
C6 C5 H5A 110.8 . . ?
O2 C5 H5B 110.8 . . ?
C6 C5 H5B 110.8 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6 C7 102.9(4) . . ?
C5 C6 H6A 111.2 . . ?
C7 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
C7 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
C8 C7 C6 105.6(3) . . ?
C8 C7 H7A 110.6 . . ?
C6 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
O2 C8 C7 106.4(3) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 111.9(3) . . ?
C9 C11 C10 110.2(4) . . ?
C12 C11 C10 111.7(4) . . ?
C9 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C10 C11 H11 107.6 . . ?
C13 C12 C17 118.5(4) . . ?
C13 C12 C11 119.4(4) . . ?
C17 C12 C11 122.1(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 C18 119.6(4) . . ?
C17 C16 C18 122.2(4) . . ?
C12 C17 C16 121.2(4) . . ?
C12 C17 N1 120.7(3) . . ?
C16 C17 N1 118.1(4) . . ?
C16 C18 C19 112.3(4) . . ?
C16 C18 C20 110.9(4) . . ?
C19 C18 C20 111.0(4) . . ?
C16 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C20 C18 H18 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 105.3(3) . . ?
O1 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O1 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C21 103.9(3) . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C24 C23 C22 102.0(3) . . ?
C24 C23 H23A 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.2 . . ?
O1 C24 C23 104.5(3) . . ?
O1 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
O1 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
N1 C25 C1 118.9(3) . . ?
N1 C25 H25 120.6 . . ?
C1 C25 H25 120.6 . . ?
C27 C26 N4 110.0(4) . . ?
C27 C26 C50 134.7(4) . . ?
N4 C26 C50 115.2(3) . . ?
C28 C27 C26 106.4(4) . . ?
C28 C27 H27 126.8 . . ?
C26 C27 H27 126.8 . . ?
C27 C28 C29 107.3(4) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N4 C29 C28 110.5(4) . . ?
N4 C29 H29 124.8 . . ?
C28 C29 H29 124.8 . . ?
O4 C30 C31 104.7(4) . . ?
O4 C30 H30A 110.8 . . ?
C31 C30 H30A 110.8 . . ?
O4 C30 H30B 110.8 . . ?
C31 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C32 C31 C30 103.1(4) . . ?
C32 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
C33 C32 C31 105.0(4) . . ?
C33 C32 H32A 110.7 . . ?
C31 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
C31 C32 H32B 110.7 . . ?
H32A C32 H32B 108.8 . . ?
O4 C33 C32 105.8(4) . . ?
O4 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 . . ?
O4 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 . . ?
H33A C33 H33B 108.7 . . ?
C35 C34 O3 106.7(4) . . ?
C35 C34 H34A 110.4 . . ?
O3 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
O3 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C34 C35 C36 106.3(4) . . ?
C34 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C35 C36 C37 103.1(4) . . ?
C35 C36 H36A 111.1 . . ?
C37 C36 H36A 111.1 . . ?
C35 C36 H36B 111.1 . . ?
C37 C36 H36B 111.1 . . ?
H36A C36 H36B 109.1 . . ?
O3 C37 C36 104.9(4) . . ?
O3 C37 H37A 110.8 . . ?
C36 C37 H37A 110.8 . . ?
O3 C37 H37B 110.8 . . ?
C36 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C38 113.3(4) . . ?
C41 C40 C39 110.9(4) . . ?
C38 C40 C39 110.1(4) . . ?
C41 C40 H40 107.4 . . ?
C38 C40 H40 107.4 . . ?
C39 C40 H40 107.4 . . ?
C42 C41 C46 117.8(4) . . ?
C42 C41 C40 120.5(4) . . ?
C46 C41 C40 121.7(4) . . ?
C43 C42 C41 121.4(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.1(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 121.3(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 117.7(4) . . ?
C44 C45 C47 119.8(4) . . ?
C46 C45 C47 122.5(4) . . ?
C45 C46 C41 121.7(4) . . ?
C45 C46 N3 119.2(4) . . ?
C41 C46 N3 119.1(4) . . ?
C49 C47 C45 111.9(4) . . ?
C49 C47 C48 110.3(4) . . ?
C45 C47 C48 111.0(4) . . ?
C49 C47 H47 107.8 . . ?
C45 C47 H47 107.8 . . ?
C48 C47 H47 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 C26 119.8(3) . . ?
N3 C50 H50 120.1 . . ?
C26 C50 H50 120.1 . . ?
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 N2 2.037(3) . ?
V1 O1 2.058(3) . ?
V1 O2 2.064(3) . ?
V1 N1 2.170(3) . ?
V1 Cl2 2.3203(12) . ?
V1 Cl1 2.3512(12) . ?
V2 N4 2.029(3) . ?
V2 O3 2.045(3) . ?
V2 O4 2.052(3) . ?
V2 N3 2.158(3) . ?
V2 Cl3 2.3208(12) . ?
V2 Cl4 2.3548(12) . ?
O1 C21 1.467(4) . ?
O1 C24 1.474(5) . ?
O2 C5 1.447(4) . ?
O2 C8 1.472(4) . ?
O3 C37 1.446(5) . ?
O3 C34 1.465(4) . ?
O4 C30 1.461(5) . ?
O4 C33 1.466(5) . ?
N1 C25 1.305(5) . ?
N1 C17 1.454(5) . ?
N2 C4 1.345(5) . ?
N2 C1 1.379(4) . ?
N3 C50 1.302(5) . ?
N3 C46 1.460(5) . ?
N4 C29 1.357(5) . ?
N4 C26 1.389(4) . ?
C1 C2 1.391(5) . ?
C1 C25 1.399(5) . ?
C2 C3 1.393(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.507(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.519(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.506(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.522(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.528(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.525(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.391(5) . ?
C12 C17 1.400(5) . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.408(5) . ?
C16 C18 1.514(6) . ?
C18 C19 1.519(6) . ?
C18 C20 1.521(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.508(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.499(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 C50 1.404(5) . ?
C27 C28 1.386(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.505(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.498(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.481(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.464(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.495(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.496(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.526(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.527(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.514(6) . ?
C40 H40 1.0000 . ?
C41 C42 1.392(6) . ?
C41 C46 1.402(6) . ?
C42 C43 1.371(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.399(5) . ?
C45 C47 1.523(6) . ?
C47 C49 1.522(6) . ?
C47 C48 1.527(6) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
