#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:33:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179729 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/25/7002584.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_7002584
loop_
_publ_author_name
'Arbaoui, Abdessamad'
'Redshaw, Carl'
'Homden, Damien M.'
'Wright, Joseph A.'
'Elsegood, Mark R. J.'
_publ_section_title
;
 Vanadium-based imido-alkoxide pro-catalysts bearing bisphenolate
 ligands for ethylene and ε-caprolactone polymerisation
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              8911
_journal_page_last               8922
_journal_paper_doi               10.1039/b902402f
_journal_year                    2009
_chemical_formula_moiety         'C40 H57 Cl N O3 V'
_chemical_formula_sum            'C40 H57 Cl N O3 V'
_chemical_formula_weight         686.26
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0783(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2831(8)
_cell_length_b                   11.0322(4)
_cell_length_c                   41.0433(19)
_cell_measurement_reflns_used    33012
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     8196.4(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) & COLLECT'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction        'DENZO & COLLECT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            28806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/2, Sheldrick, G.M., (2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6959
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0639
_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)+(0.0000P)²+36.2525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                5804
_reflns_number_total             6959
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b902402f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002584
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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.28000(3) 0.53445(5) 0.316909(12) 0.02573(15) Uani 1 1 d . . .
O1 O 0.26758(14) 0.6161(2) 0.28032(5) 0.0386(6) Uani 1 1 d . . .
C1 C 0.2613(3) 0.7281(4) 0.26225(9) 0.0513(11) Uani 1 1 d . . .
C2 C 0.2747(4) 0.8329(4) 0.28635(12) 0.093(2) Uani 1 1 d . . .
H2A H 0.2389 0.8293 0.3020 0.139 Uiso 1 1 calc R . .
H2B H 0.2691 0.9097 0.2743 0.139 Uiso 1 1 calc R . .
H2C H 0.3249 0.8273 0.2984 0.139 Uiso 1 1 calc R . .
C3 C 0.3199(3) 0.7215(5) 0.23934(11) 0.0704(15) Uani 1 1 d . . .
H3A H 0.3690 0.7163 0.2524 0.106 Uiso 1 1 calc R . .
H3B H 0.3172 0.7943 0.2256 0.106 Uiso 1 1 calc R . .
H3C H 0.3113 0.6496 0.2253 0.106 Uiso 1 1 calc R . .
C4 C 0.1841(3) 0.7308(5) 0.24320(11) 0.0709(15) Uani 1 1 d . . .
H4A H 0.1779 0.6625 0.2278 0.106 Uiso 1 1 calc R . .
H4B H 0.1766 0.8071 0.2310 0.106 Uiso 1 1 calc R . .
H4C H 0.1477 0.7244 0.2586 0.106 Uiso 1 1 calc R . .
N1 N 0.29135(15) 0.6164(2) 0.35095(6) 0.0301(6) Uani 1 1 d D A .
C5 C 0.29899(19) 0.6786(3) 0.38045(8) 0.0325(8) Uani 1 1 d DU . .
C6 C 0.3309(4) 0.7949(4) 0.38293(13) 0.0490(19) Uani 0.688(8) 1 d PDU A 1
H6 H 0.3481 0.8307 0.3644 0.059 Uiso 0.688(8) 1 calc PR A 1
C7 C 0.3370(5) 0.8570(5) 0.41241(13) 0.060(2) Uani 0.688(8) 1 d PDU A 1
H7 H 0.3578 0.9360 0.4142 0.072 Uiso 0.688(8) 1 calc PR A 1
C8 C 0.3121(3) 0.8022(3) 0.43944(9) 0.0551(11) Uani 1 1 d DU . .
C9 C 0.2868(4) 0.6858(6) 0.43815(15) 0.0474(17) Uani 0.688(8) 1 d PDU A 1
H9 H 0.2737 0.6479 0.4573 0.057 Uiso 0.688(8) 1 calc PR A 1
C10 C 0.2806(4) 0.6232(6) 0.40854(13) 0.0404(16) Uani 0.688(8) 1 d PDU A 1
H10 H 0.2635 0.5417 0.4075 0.048 Uiso 0.688(8) 1 calc PR A 1
Cl1 Cl 0.31916(10) 0.88231(12) 0.47628(3) 0.0953(5) Uani 1 1 d DU A .
C6X C 0.2705(8) 0.7975(8) 0.3816(2) 0.032(3) Uani 0.312(8) 1 d PDU A 2
H6X H 0.2480 0.8357 0.3620 0.038 Uiso 0.312(8) 1 calc PR A 2
C7X C 0.2754(8) 0.8578(9) 0.4113(2) 0.036(3) Uani 0.312(8) 1 d PDU A 2
H7X H 0.2542 0.9360 0.4125 0.043 Uiso 0.312(8) 1 calc PR A 2
C9X C 0.3306(13) 0.6830(11) 0.4386(3) 0.068(5) Uani 0.312(8) 1 d PDU A 2
H9X H 0.3479 0.6419 0.4586 0.082 Uiso 0.312(8) 1 calc PR A 2
C10X C 0.3248(12) 0.6214(11) 0.4093(3) 0.061(5) Uani 0.312(8) 1 d PDU A 2
H10X H 0.3387 0.5384 0.4091 0.073 Uiso 0.312(8) 1 calc PR A 2
O2 O 0.36039(12) 0.43874(18) 0.31907(5) 0.0262(5) Uani 1 1 d . . .
O3 O 0.20090(12) 0.43932(18) 0.31972(5) 0.0252(5) Uani 1 1 d . . .
C12 C 0.39999(17) 0.3974(3) 0.34800(7) 0.0245(7) Uani 1 1 d . . .
C13 C 0.47294(18) 0.4396(3) 0.35780(8) 0.0283(7) Uani 1 1 d . . .
C14 C 0.50717(19) 0.3996(3) 0.38826(8) 0.0325(8) Uani 1 1 d . . .
H14 H 0.5558 0.4274 0.3958 0.039 Uiso 1 1 calc R . .
C15 C 0.47403(18) 0.3203(3) 0.40863(7) 0.0300(7) Uani 1 1 d . . .
C16 C 0.40375(18) 0.2781(3) 0.39685(7) 0.0273(7) Uani 1 1 d . . .
H16 H 0.3805 0.2232 0.4100 0.033 Uiso 1 1 calc R . .
C17 C 0.36618(17) 0.3133(3) 0.36662(7) 0.0240(7) Uani 1 1 d . . .
C18 C 0.51143(19) 0.5257(3) 0.33623(8) 0.0353(8) Uani 1 1 d . . .
C19 C 0.4766(2) 0.6523(3) 0.33586(10) 0.0474(10) Uani 1 1 d . . .
H19A H 0.5041 0.7080 0.3235 0.071 Uiso 1 1 calc R . .
H19B H 0.4783 0.6817 0.3585 0.071 Uiso 1 1 calc R . .
H19C H 0.4251 0.6481 0.3254 0.071 Uiso 1 1 calc R . .
C20 C 0.5074(2) 0.4779(4) 0.30076(8) 0.0428(9) Uani 1 1 d . . .
H20A H 0.5330 0.5343 0.2878 0.064 Uiso 1 1 calc R . .
H20B H 0.4555 0.4709 0.2909 0.064 Uiso 1 1 calc R . .
H20C H 0.5310 0.3981 0.3011 0.064 Uiso 1 1 calc R . .
C21 C 0.5937(2) 0.5403(4) 0.34967(10) 0.0527(11) Uani 1 1 d . . .
H21A H 0.6175 0.4604 0.3514 0.079 Uiso 1 1 calc R . .
H21B H 0.5988 0.5781 0.3715 0.079 Uiso 1 1 calc R . .
H21C H 0.6175 0.5915 0.3347 0.079 Uiso 1 1 calc R . .
C22 C 0.5156(2) 0.2837(3) 0.44243(8) 0.0386(9) Uani 1 1 d . . .
C23 C 0.5961(2) 0.2506(5) 0.43938(11) 0.0768(16) Uani 1 1 d . . .
H23A H 0.6220 0.3226 0.4329 0.115 Uiso 1 1 calc R . .
H23B H 0.5968 0.1874 0.4226 0.115 Uiso 1 1 calc R . .
H23C H 0.6208 0.2206 0.4606 0.115 Uiso 1 1 calc R . .
C24 C 0.4816(2) 0.1732(4) 0.45665(9) 0.0529(11) Uani 1 1 d . . .
H24A H 0.5111 0.1509 0.4776 0.079 Uiso 1 1 calc R . .
H24B H 0.4807 0.1054 0.4412 0.079 Uiso 1 1 calc R . .
H24C H 0.4310 0.1922 0.4603 0.079 Uiso 1 1 calc R . .
C25 C 0.5140(3) 0.3888(4) 0.46618(10) 0.0801(17) Uani 1 1 d . . .
H25A H 0.4627 0.4092 0.4682 0.120 Uiso 1 1 calc R . .
H25B H 0.5383 0.4593 0.4579 0.120 Uiso 1 1 calc R . .
H25C H 0.5401 0.3658 0.4878 0.120 Uiso 1 1 calc R . .
C26 C 0.29169(17) 0.2577(3) 0.35284(7) 0.0245(7) Uani 1 1 d . . .
H26 H 0.2838 0.2753 0.3287 0.029 Uiso 1 1 calc R . .
C27 C 0.29299(18) 0.1185(3) 0.35636(8) 0.0317(8) Uani 1 1 d . . .
H27A H 0.3338 0.0853 0.3460 0.048 Uiso 1 1 calc R . .
H27B H 0.2462 0.0848 0.3455 0.048 Uiso 1 1 calc R . .
H27C H 0.2998 0.0967 0.3797 0.048 Uiso 1 1 calc R . .
C28 C 0.18031(17) 0.3971(3) 0.34865(7) 0.0241(7) Uani 1 1 d . . .
C29 C 0.11398(18) 0.4390(3) 0.35889(7) 0.0283(7) Uani 1 1 d . . .
C30 C 0.09955(19) 0.3976(3) 0.38934(8) 0.0306(7) Uani 1 1 d . . .
H30 H 0.0558 0.4249 0.3971 0.037 Uiso 1 1 calc R . .
C31 C 0.14564(19) 0.3184(3) 0.40921(7) 0.0294(7) Uani 1 1 d . . .
C32 C 0.20789(18) 0.2757(3) 0.39724(7) 0.0270(7) Uani 1 1 d . . .
H32 H 0.2393 0.2199 0.4101 0.032 Uiso 1 1 calc R . .
C33 C 0.22588(17) 0.3122(3) 0.36683(7) 0.0246(7) Uani 1 1 d . . .
C34 C 0.06197(19) 0.5271(3) 0.33778(8) 0.0358(8) Uani 1 1 d . . .
C35 C 0.0429(2) 0.4817(4) 0.30201(8) 0.0436(9) Uani 1 1 d . . .
H35A H 0.0073 0.5370 0.2897 0.065 Uiso 1 1 calc R . .
H35B H 0.0215 0.4003 0.3020 0.065 Uiso 1 1 calc R . .
H35C H 0.0880 0.4789 0.2916 0.065 Uiso 1 1 calc R . .
C36 C 0.0977(2) 0.6532(3) 0.33799(9) 0.0445(9) Uani 1 1 d . . .
H36A H 0.1417 0.6492 0.3269 0.067 Uiso 1 1 calc R . .
H36B H 0.1119 0.6800 0.3608 0.067 Uiso 1 1 calc R . .
H36C H 0.0624 0.7108 0.3265 0.067 Uiso 1 1 calc R . .
C37 C -0.0120(2) 0.5417(4) 0.35150(10) 0.0520(11) Uani 1 1 d . . .
H37A H -0.0438 0.5981 0.3376 0.078 Uiso 1 1 calc R . .
H37B H -0.0025 0.5735 0.3740 0.078 Uiso 1 1 calc R . .
H37C H -0.0364 0.4627 0.3516 0.078 Uiso 1 1 calc R . .
C38 C 0.1267(2) 0.2814(3) 0.44339(8) 0.0368(8) Uani 1 1 d . . .
C39 C 0.1432(3) 0.3894(4) 0.46662(9) 0.0629(13) Uani 1 1 d . . .
H39A H 0.1959 0.4091 0.4688 0.094 Uiso 1 1 calc R . .
H39B H 0.1300 0.3688 0.4883 0.094 Uiso 1 1 calc R . .
H39C H 0.1141 0.4596 0.4577 0.094 Uiso 1 1 calc R . .
C40 C 0.0446(2) 0.2470(4) 0.44105(10) 0.0589(12) Uani 1 1 d . . .
H40A H 0.0140 0.3173 0.4336 0.088 Uiso 1 1 calc R . .
H40B H 0.0339 0.2214 0.4627 0.088 Uiso 1 1 calc R . .
H40C H 0.0337 0.1804 0.4253 0.088 Uiso 1 1 calc R . .
C41 C 0.1717(3) 0.1723(4) 0.45766(9) 0.0556(11) Uani 1 1 d . . .
H41A H 0.1641 0.1044 0.4422 0.083 Uiso 1 1 calc R . .
H41B H 0.1556 0.1488 0.4786 0.083 Uiso 1 1 calc R . .
H41C H 0.2242 0.1937 0.4614 0.083 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
N1 V1 O1 115.61(12) . . ?
N1 V1 O2 105.92(12) . . ?
O1 V1 O2 110.67(10) . . ?
N1 V1 O3 105.72(11) . . ?
O1 V1 O3 110.38(11) . . ?
O2 V1 O3 108.16(9) . . ?
C1 O1 V1 151.9(2) . . ?
O1 C1 C4 106.5(3) . . ?
O1 C1 C2 108.9(3) . . ?
C4 C1 C2 112.0(4) . . ?
O1 C1 C3 105.4(3) . . ?
C4 C1 C3 111.6(3) . . ?
C2 C1 C3 112.1(4) . . ?
C5 N1 V1 176.2(2) . . ?
C10X C5 N1 120.7(6) . . ?
N1 C5 C10 120.2(4) . . ?
C10X C5 C6 105.7(7) . . ?
N1 C5 C6 120.4(3) . . ?
C10 C5 C6 119.2(4) . . ?
C10X C5 C6X 118.9(7) . . ?
N1 C5 C6X 119.8(5) . . ?
C10 C5 C6X 104.3(5) . . ?
C7 C6 C5 119.8(5) . . ?
C6 C7 C8 119.1(5) . . ?
C9X C8 C7X 119.9(7) . . ?
C9 C8 C7X 105.2(6) . . ?
C9X C8 C7 106.8(9) . . ?
C9 C8 C7 121.6(4) . . ?
C9X C8 Cl1 121.7(6) . . ?
C9 C8 Cl1 119.7(4) . . ?
C7X C8 Cl1 117.7(4) . . ?
C7 C8 Cl1 118.5(3) . . ?
C8 C9 C10 119.2(6) . . ?
C5 C10 C9 120.6(5) . . ?
C7X C6X C5 119.9(8) . . ?
C6X C7X C8 118.9(8) . . ?
C8 C9X C10X 120.8(10) . . ?
C5 C10X C9X 120.4(10) . . ?
C12 O2 V1 124.22(18) . . ?
C28 O3 V1 124.83(18) . . ?
O2 C12 C17 118.1(3) . . ?
O2 C12 C13 119.7(3) . . ?
C17 C12 C13 122.2(3) . . ?
C14 C13 C12 116.0(3) . . ?
C14 C13 C18 122.0(3) . . ?
C12 C13 C18 122.0(3) . . ?
C13 C14 C15 123.8(3) . . ?
C16 C15 C14 117.2(3) . . ?
C16 C15 C22 122.8(3) . . ?
C14 C15 C22 120.0(3) . . ?
C17 C16 C15 122.4(3) . . ?
C16 C17 C12 118.2(3) . . ?
C16 C17 C26 121.5(3) . . ?
C12 C17 C26 120.2(3) . . ?
C13 C18 C19 110.2(3) . . ?
C13 C18 C21 111.3(3) . . ?
C19 C18 C21 107.0(3) . . ?
C13 C18 C20 111.6(3) . . ?
C19 C18 C20 109.7(3) . . ?
C21 C18 C20 106.8(3) . . ?
C25 C22 C24 108.7(3) . . ?
C25 C22 C23 109.8(4) . . ?
C24 C22 C23 106.8(3) . . ?
C25 C22 C15 109.1(3) . . ?
C24 C22 C15 112.3(3) . . ?
C23 C22 C15 110.2(3) . . ?
C33 C26 C17 114.3(2) . . ?
C33 C26 C27 111.1(3) . . ?
C17 C26 C27 111.3(3) . . ?
O3 C28 C33 118.2(3) . . ?
O3 C28 C29 119.7(3) . . ?
C33 C28 C29 122.1(3) . . ?
C30 C29 C28 116.0(3) . . ?
C30 C29 C34 122.2(3) . . ?
C28 C29 C34 121.8(3) . . ?
C29 C30 C31 123.8(3) . . ?
C32 C31 C30 117.7(3) . . ?
C32 C31 C38 122.2(3) . . ?
C30 C31 C38 120.1(3) . . ?
C31 C32 C33 121.9(3) . . ?
C32 C33 C28 118.3(3) . . ?
C32 C33 C26 121.4(3) . . ?
C28 C33 C26 120.3(3) . . ?
C36 C34 C29 109.9(3) . . ?
C36 C34 C37 107.3(3) . . ?
C29 C34 C37 111.4(3) . . ?
C36 C34 C35 109.7(3) . . ?
C29 C34 C35 111.7(3) . . ?
C37 C34 C35 106.8(3) . . ?
C41 C38 C39 109.1(3) . . ?
C41 C38 C40 107.3(3) . . ?
C39 C38 C40 109.6(3) . . ?
C41 C38 C31 112.3(3) . . ?
C39 C38 C31 108.1(3) . . ?
C40 C38 C31 110.4(3) . . ?
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 N1 1.653(3) . ?
V1 O1 1.738(2) . ?
V1 O2 1.802(2) . ?
V1 O3 1.804(2) . ?
O1 C1 1.437(4) . ?
C1 C4 1.516(6) . ?
C1 C2 1.519(6) . ?
C1 C3 1.523(6) . ?
N1 C5 1.382(4) . ?
C5 C10X 1.366(10) . ?
C5 C10 1.388(6) . ?
C5 C6 1.407(6) . ?
C5 C6X 1.415(9) . ?
C6 C7 1.381(7) . ?
C7 C8 1.395(7) . ?
C8 C9X 1.359(11) . ?
C8 C9 1.363(7) . ?
C8 C7X 1.394(10) . ?
C8 Cl1 1.741(4) . ?
C9 C10 1.388(7) . ?
C6X C7X 1.380(11) . ?
C9X C10X 1.372(12) . ?
O2 C12 1.379(3) . ?
O3 C28 1.377(3) . ?
C12 C17 1.400(4) . ?
C12 C13 1.417(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.535(4) . ?
C14 C15 1.405(5) . ?
C15 C16 1.388(4) . ?
C15 C22 1.539(4) . ?
C16 C17 1.386(4) . ?
C17 C26 1.528(4) . ?
C18 C19 1.535(5) . ?
C18 C21 1.537(5) . ?
C18 C20 1.540(5) . ?
C22 C25 1.518(5) . ?
C22 C24 1.522(5) . ?
C22 C23 1.539(6) . ?
C26 C33 1.527(4) . ?
C26 C27 1.543(4) . ?
C28 C33 1.398(4) . ?
C28 C29 1.416(4) . ?
C29 C30 1.390(4) . ?
C29 C34 1.539(4) . ?
C30 C31 1.395(5) . ?
C31 C32 1.384(4) . ?
C31 C38 1.546(4) . ?
C32 C33 1.394(4) . ?
C34 C36 1.537(5) . ?
C34 C37 1.544(5) . ?
C34 C35 1.544(5) . ?
C38 C41 1.527(5) . ?
C38 C39 1.529(5) . ?
C38 C40 1.538(5) . ?
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
N1 V1 O1 C1 0.0(6) . . . . ?
O2 V1 O1 C1 -120.4(5) . . . . ?
O3 V1 O1 C1 119.9(5) . . . . ?
V1 O1 C1 C4 -117.0(5) . . . . ?
V1 O1 C1 C2 4.0(8) . . . . ?
V1 O1 C1 C3 124.4(5) . . . . ?
C10X C5 C6 C7 -40.0(11) . . . . ?
N1 C5 C6 C7 178.8(5) . . . . ?
C10 C5 C6 C7 -6.1(9) . . . . ?
C6X C5 C6 C7 75.3(8) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C6 C7 C8 C9X 38.7(11) . . . . ?
C6 C7 C8 C9 4.8(10) . . . . ?
C6 C7 C8 C7X -76.7(8) . . . . ?
C6 C7 C8 Cl1 -179.2(5) . . . . ?
C9X C8 C9 C10 -77.2(12) . . . . ?
C7X C8 C9 C10 44.1(9) . . . . ?
C7 C8 C9 C10 -4.8(9) . . . . ?
Cl1 C8 C9 C10 179.2(5) . . . . ?
C10X C5 C10 C9 80.0(11) . . . . ?
N1 C5 C10 C9 -178.9(5) . . . . ?
C6 C5 C10 C9 6.1(8) . . . . ?
C6X C5 C10 C9 -40.9(9) . . . . ?
C8 C9 C10 C5 -0.7(10) . . . . ?
C10X C5 C6X C7X 6.0(17) . . . . ?
N1 C5 C6X C7X 177.4(9) . . . . ?
C10 C5 C6X C7X 39.2(13) . . . . ?
C6 C5 C6X C7X -77.8(12) . . . . ?
C5 C6X C7X C8 3.3(17) . . . . ?
C9X C8 C7X C6X -11.6(18) . . . . ?
C9 C8 C7X C6X -45.2(12) . . . . ?
C7 C8 C7X C6X 74.0(11) . . . . ?
Cl1 C8 C7X C6X 178.5(9) . . . . ?
C9 C8 C9X C10X 82.7(19) . . . . ?
C7X C8 C9X C10X 11(3) . . . . ?
C7 C8 C9X C10X -39(2) . . . . ?
Cl1 C8 C9X C10X -179.9(14) . . . . ?
N1 C5 C10X C9X -178.5(14) . . . . ?
C10 C5 C10X C9X -79.0(19) . . . . ?
C6 C5 C10X C9X 40(2) . . . . ?
C6X C5 C10X C9X -7(2) . . . . ?
C8 C9X C10X C5 -1(3) . . . . ?
N1 V1 O2 C12 29.8(2) . . . . ?
O1 V1 O2 C12 155.9(2) . . . . ?
O3 V1 O2 C12 -83.1(2) . . . . ?
N1 V1 O3 C28 -30.4(2) . . . . ?
O1 V1 O3 C28 -156.1(2) . . . . ?
O2 V1 O3 C28 82.7(2) . . . . ?
V1 O2 C12 C17 68.4(3) . . . . ?
V1 O2 C12 C13 -112.2(3) . . . . ?
O2 C12 C13 C14 176.0(3) . . . . ?
C17 C12 C13 C14 -4.7(4) . . . . ?
O2 C12 C13 C18 -3.3(4) . . . . ?
C17 C12 C13 C18 176.1(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C18 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
C13 C14 C15 C22 -178.3(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C22 C15 C16 C17 178.8(3) . . . . ?
C15 C16 C17 C12 -2.1(5) . . . . ?
C15 C16 C17 C26 174.7(3) . . . . ?
O2 C12 C17 C16 -175.4(3) . . . . ?
C13 C12 C17 C16 5.2(4) . . . . ?
O2 C12 C17 C26 7.7(4) . . . . ?
C13 C12 C17 C26 -171.7(3) . . . . ?
C14 C13 C18 C19 -108.2(4) . . . . ?
C12 C13 C18 C19 71.0(4) . . . . ?
C14 C13 C18 C21 10.3(5) . . . . ?
C12 C13 C18 C21 -170.5(3) . . . . ?
C14 C13 C18 C20 129.6(3) . . . . ?
C12 C13 C18 C20 -51.2(4) . . . . ?
C16 C15 C22 C25 -104.7(4) . . . . ?
C14 C15 C22 C25 75.3(4) . . . . ?
C16 C15 C22 C24 15.8(5) . . . . ?
C14 C15 C22 C24 -164.3(3) . . . . ?
C16 C15 C22 C23 134.6(4) . . . . ?
C14 C15 C22 C23 -45.4(5) . . . . ?
C16 C17 C26 C33 80.8(3) . . . . ?
C12 C17 C26 C33 -102.4(3) . . . . ?
C16 C17 C26 C27 -46.0(4) . . . . ?
C12 C17 C26 C27 130.8(3) . . . . ?
V1 O3 C28 C33 -68.2(3) . . . . ?
V1 O3 C28 C29 112.6(3) . . . . ?
O3 C28 C29 C30 -176.2(3) . . . . ?
C33 C28 C29 C30 4.6(4) . . . . ?
O3 C28 C29 C34 2.7(4) . . . . ?
C33 C28 C29 C34 -176.6(3) . . . . ?
C28 C29 C30 C31 -0.8(5) . . . . ?
C34 C29 C30 C31 -179.6(3) . . . . ?
C29 C30 C31 C32 -2.3(5) . . . . ?
C29 C30 C31 C38 177.4(3) . . . . ?
C30 C31 C32 C33 1.7(5) . . . . ?
C38 C31 C32 C33 -178.0(3) . . . . ?
C31 C32 C33 C28 1.9(5) . . . . ?
C31 C32 C33 C26 -175.6(3) . . . . ?
O3 C28 C33 C32 175.6(3) . . . . ?
C29 C28 C33 C32 -5.2(4) . . . . ?
O3 C28 C33 C26 -6.9(4) . . . . ?
C29 C28 C33 C26 172.4(3) . . . . ?
C17 C26 C33 C32 -81.2(4) . . . . ?
C27 C26 C33 C32 45.8(4) . . . . ?
C17 C26 C33 C28 101.3(3) . . . . ?
C27 C26 C33 C28 -131.7(3) . . . . ?
C30 C29 C34 C36 108.0(4) . . . . ?
C28 C29 C34 C36 -70.8(4) . . . . ?
C30 C29 C34 C37 -10.7(5) . . . . ?
C28 C29 C34 C37 170.5(3) . . . . ?
C30 C29 C34 C35 -130.0(3) . . . . ?
C28 C29 C34 C35 51.2(4) . . . . ?
C32 C31 C38 C41 -14.4(5) . . . . ?
C30 C31 C38 C41 165.9(3) . . . . ?
C32 C31 C38 C39 106.0(4) . . . . ?
C30 C31 C38 C39 -73.7(4) . . . . ?
C32 C31 C38 C40 -134.1(4) . . . . ?
C30 C31 C38 C40 46.2(4) . . . . ?
