#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014876.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_7014876
loop_
_publ_author_name
'Zhang, Furen'
'Song, Haibin'
'Zi, Guofu'
_publ_section_title
;
 Synthesis and catalytic activity of group 5 metal amides with chiral
 biaryldiamine-based ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1547
_journal_page_last               1566
_journal_paper_doi               10.1039/c0dt01229g
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C89 H94 N6 O2 V'
_chemical_formula_sum            'C89 H94 N6 O2 V'
_chemical_formula_weight         1330.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 98.074(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.237(5)
_cell_length_b                   10.878(3)
_cell_length_c                   21.013(6)
_cell_measurement_reflns_used    12041
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     3674.7(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45257
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_coef       0.0333(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         17377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                15026
_reflns_number_total             17377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01229G.TXT
_cod_data_source_block           compound27
_cod_original_cell_volume        3674.5(18)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7014876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
V V 0.69393(2) 0.38091(4) 0.701391(16) 0.02195(10) Uani 1 1 d . . .
O1 O 0.80629(9) 0.29273(15) 0.68213(7) 0.0239(3) Uani 1 1 d . . .
O2 O 0.77457(9) 0.52466(15) 0.74356(7) 0.0234(3) Uani 1 1 d . . .
N1 N 0.73754(11) 0.42255(17) 0.61515(8) 0.0216(4) Uani 1 1 d . . .
N2 N 0.58244(11) 0.32765(18) 0.49714(9) 0.0257(4) Uani 1 1 d . . .
N3 N 0.73403(10) 0.37414(19) 0.80024(8) 0.0225(4) Uani 1 1 d . . .
N4 N 0.54105(13) 0.3907(3) 0.85999(11) 0.0417(5) Uani 1 1 d . . .
N5 N 0.63492(12) 0.2324(2) 0.69354(9) 0.0277(4) Uani 1 1 d . . .
N6 N 0.60355(11) 0.48832(19) 0.69040(9) 0.0270(4) Uani 1 1 d . . .
C1 C 0.71083(12) 0.5125(2) 0.50483(10) 0.0201(4) Uani 1 1 d . . .
C2 C 0.72457(12) 0.5225(2) 0.57133(10) 0.0197(4) Uani 1 1 d . . .
C3 C 0.72202(13) 0.6402(2) 0.60145(11) 0.0248(5) Uani 1 1 d . . .
H3 H 0.7313 0.6454 0.6470 0.030 Uiso 1 1 calc R . .
C4 C 0.70657(13) 0.7448(2) 0.56626(12) 0.0265(5) Uani 1 1 d . . .
H4 H 0.7058 0.8218 0.5875 0.032 Uiso 1 1 calc R . .
C5 C 0.69156(13) 0.7400(2) 0.49808(12) 0.0249(5) Uani 1 1 d . . .
C6 C 0.69302(12) 0.6230(2) 0.46740(11) 0.0230(5) Uani 1 1 d . . .
C7 C 0.67608(13) 0.6190(2) 0.39928(11) 0.0270(5) Uani 1 1 d . . .
H7 H 0.6742 0.5421 0.3777 0.032 Uiso 1 1 calc R . .
C8 C 0.66237(14) 0.7262(2) 0.36416(12) 0.0315(5) Uani 1 1 d . . .
H8 H 0.6515 0.7220 0.3186 0.038 Uiso 1 1 calc R . .
C9 C 0.66428(14) 0.8414(2) 0.39462(13) 0.0321(6) Uani 1 1 d . . .
H9 H 0.6564 0.9144 0.3697 0.039 Uiso 1 1 calc R . .
C10 C 0.67756(13) 0.8480(2) 0.46041(12) 0.0299(5) Uani 1 1 d . . .
H10 H 0.6774 0.9258 0.4810 0.036 Uiso 1 1 calc R . .
C11 C 0.71649(12) 0.3940(2) 0.46989(9) 0.0212(4) Uani 1 1 d . . .
C12 C 0.65481(13) 0.3056(2) 0.46664(10) 0.0232(4) Uani 1 1 d . . .
C13 C 0.66285(14) 0.1951(2) 0.43174(11) 0.0281(5) Uani 1 1 d . . .
H13 H 0.6211 0.1337 0.4307 0.034 Uiso 1 1 calc R . .
C14 C 0.72860(15) 0.1756(2) 0.40009(11) 0.0286(5) Uani 1 1 d . . .
H14 H 0.7324 0.1007 0.3775 0.034 Uiso 1 1 calc R . .
C15 C 0.79211(14) 0.2653(2) 0.40010(11) 0.0256(5) Uani 1 1 d . . .
C16 C 0.78645(12) 0.3752(2) 0.43606(9) 0.0219(4) Uani 1 1 d . . .
C17 C 0.85099(13) 0.4637(2) 0.43608(11) 0.0257(5) Uani 1 1 d . . .
H17 H 0.8495 0.5370 0.4605 0.031 Uiso 1 1 calc R . .
C18 C 0.91549(15) 0.4448(2) 0.40132(12) 0.0290(5) Uani 1 1 d . . .
H18 H 0.9574 0.5057 0.4015 0.035 Uiso 1 1 calc R . .
C19 C 0.92035(15) 0.3366(2) 0.36544(12) 0.0309(5) Uani 1 1 d . . .
H19 H 0.9651 0.3248 0.3415 0.037 Uiso 1 1 calc R . .
C20 C 0.86041(15) 0.2486(2) 0.36523(12) 0.0304(5) Uani 1 1 d . . .
H20 H 0.8643 0.1751 0.3415 0.036 Uiso 1 1 calc R . .
C21 C 0.54179(15) 0.2173(2) 0.51744(13) 0.0330(5) Uani 1 1 d . . .
H21A H 0.5118 0.1760 0.4797 0.049 Uiso 1 1 calc R . .
H21B H 0.5025 0.2404 0.5468 0.049 Uiso 1 1 calc R . .
H21C H 0.5838 0.1615 0.5395 0.049 Uiso 1 1 calc R . .
C22 C 0.52194(15) 0.4072(2) 0.45958(13) 0.0366(6) Uani 1 1 d . . .
H22A H 0.5496 0.4822 0.4478 0.055 Uiso 1 1 calc R . .
H22B H 0.4780 0.4287 0.4851 0.055 Uiso 1 1 calc R . .
H22C H 0.4975 0.3641 0.4205 0.055 Uiso 1 1 calc R . .
C23 C 0.80639(13) 0.3582(2) 0.63139(10) 0.0218(4) Uani 1 1 d . . .
C24 C 0.88132(12) 0.3541(2) 0.59703(10) 0.0231(5) Uani 1 1 d . . .
C25 C 0.89614(14) 0.2452(2) 0.56433(11) 0.0257(5) Uani 1 1 d . . .
C26 C 0.96797(14) 0.2384(2) 0.53534(11) 0.0294(5) Uani 1 1 d . . .
H26 H 0.9782 0.1659 0.5125 0.035 Uiso 1 1 calc R . .
C27 C 1.02519(14) 0.3338(2) 0.53872(12) 0.0322(5) Uani 1 1 d . . .
C28 C 1.01012(14) 0.4393(2) 0.57247(12) 0.0302(5) Uani 1 1 d . . .
H28 H 1.0493 0.5046 0.5757 0.036 Uiso 1 1 calc R . .
C29 C 0.93837(14) 0.4514(2) 0.60180(11) 0.0261(5) Uani 1 1 d . . .
C30 C 0.83755(15) 0.1382(2) 0.56074(12) 0.0307(5) Uani 1 1 d . . .
H30A H 0.8427 0.0896 0.5222 0.046 Uiso 1 1 calc R . .
H30B H 0.7803 0.1683 0.5586 0.046 Uiso 1 1 calc R . .
H30C H 0.8513 0.0867 0.5990 0.046 Uiso 1 1 calc R . .
C31 C 1.10295(17) 0.3220(3) 0.50727(16) 0.0469(7) Uani 1 1 d . . .
H31A H 1.1165 0.2348 0.5032 0.070 Uiso 1 1 calc R . .
H31B H 1.1492 0.3636 0.5337 0.070 Uiso 1 1 calc R . .
H31C H 1.0936 0.3598 0.4645 0.070 Uiso 1 1 calc R . .
C32 C 0.92601(15) 0.5647(2) 0.64057(13) 0.0331(6) Uani 1 1 d . . .
H32A H 0.9803 0.6003 0.6571 0.050 Uiso 1 1 calc R . .
H32B H 0.8967 0.5425 0.6767 0.050 Uiso 1 1 calc R . .
H32C H 0.8930 0.6249 0.6132 0.050 Uiso 1 1 calc R . .
C33 C 0.70971(14) 0.2997(2) 0.90763(11) 0.0264(5) Uani 1 1 d . . .
C34 C 0.73853(13) 0.2827(2) 0.84910(11) 0.0243(5) Uani 1 1 d . . .
C35 C 0.77171(14) 0.1676(2) 0.83378(12) 0.0283(5) Uani 1 1 d . . .
H35 H 0.7883 0.1565 0.7926 0.034 Uiso 1 1 calc R . .
C36 C 0.78052(16) 0.0724(2) 0.87634(12) 0.0309(5) Uani 1 1 d . . .
H36 H 0.8043 -0.0030 0.8651 0.037 Uiso 1 1 calc R . .
C37 C 0.75412(15) 0.0862(2) 0.93753(12) 0.0312(5) Uani 1 1 d . . .
C38 C 0.71728(15) 0.1995(2) 0.95286(12) 0.0300(5) Uani 1 1 d . . .
C39 C 0.68993(19) 0.2100(3) 1.01376(13) 0.0389(6) Uani 1 1 d . . .
H39 H 0.6630 0.2834 1.0242 0.047 Uiso 1 1 calc R . .
C40 C 0.7015(2) 0.1170(3) 1.05780(13) 0.0456(7) Uani 1 1 d . . .
H40 H 0.6831 0.1270 1.0985 0.055 Uiso 1 1 calc R . .
C41 C 0.7401(2) 0.0068(3) 1.04371(14) 0.0490(8) Uani 1 1 d . . .
H41 H 0.7489 -0.0566 1.0750 0.059 Uiso 1 1 calc R . .
C42 C 0.76512(19) -0.0090(3) 0.98439(13) 0.0393(6) Uani 1 1 d . . .
H42 H 0.7901 -0.0843 0.9746 0.047 Uiso 1 1 calc R . .
C43 C 0.67575(16) 0.4193(2) 0.92808(11) 0.0305(5) Uani 1 1 d . . .
C44 C 0.59569(16) 0.4610(3) 0.90480(13) 0.0370(6) Uani 1 1 d . . .
C45 C 0.5684(2) 0.5759(3) 0.92799(16) 0.0488(8) Uani 1 1 d . . .
H45 H 0.5149 0.6062 0.9113 0.059 Uiso 1 1 calc R . .
C46 C 0.6172(2) 0.6422(3) 0.97310(15) 0.0489(8) Uani 1 1 d . . .
H46 H 0.5971 0.7180 0.9873 0.059 Uiso 1 1 calc R . .
C47 C 0.6974(2) 0.6010(3) 0.99955(14) 0.0418(7) Uani 1 1 d . . .
C48 C 0.72762(17) 0.4893(2) 0.97575(12) 0.0329(6) Uani 1 1 d . . .
C49 C 0.80925(18) 0.4516(2) 1.00139(12) 0.0355(6) Uani 1 1 d . . .
H49 H 0.8313 0.3785 0.9858 0.043 Uiso 1 1 calc R . .
C50 C 0.8568(2) 0.5179(3) 1.04793(13) 0.0453(7) Uani 1 1 d . . .
H50 H 0.9112 0.4904 1.0642 0.054 Uiso 1 1 calc R . .
C51 C 0.8257(3) 0.6272(3) 1.07216(14) 0.0556(9) Uani 1 1 d . . .
H51 H 0.8586 0.6724 1.1051 0.067 Uiso 1 1 calc R . .
C52 C 0.7487(3) 0.6669(3) 1.04787(15) 0.0562(9) Uani 1 1 d . . .
H52 H 0.7285 0.7412 1.0637 0.067 Uiso 1 1 calc R . .
C53 C 0.5149(2) 0.2737(4) 0.88371(17) 0.0568(9) Uani 1 1 d . . .
H53A H 0.5638 0.2287 0.9044 0.085 Uiso 1 1 calc R . .
H53B H 0.4869 0.2252 0.8477 0.085 Uiso 1 1 calc R . .
H53C H 0.4765 0.2881 0.9150 0.085 Uiso 1 1 calc R . .
C54 C 0.46901(18) 0.4559(4) 0.82730(17) 0.0591(9) Uani 1 1 d . . .
H54A H 0.4264 0.4618 0.8559 0.089 Uiso 1 1 calc R . .
H54B H 0.4465 0.4110 0.7883 0.089 Uiso 1 1 calc R . .
H54C H 0.4856 0.5386 0.8157 0.089 Uiso 1 1 calc R . .
C55 C 0.78481(13) 0.4691(2) 0.79818(10) 0.0236(4) Uani 1 1 d . . .
C56 C 0.84997(13) 0.5167(2) 0.84979(10) 0.0226(4) Uani 1 1 d . . .
C57 C 0.83640(14) 0.6314(2) 0.87673(11) 0.0261(5) Uani 1 1 d . . .
C58 C 0.89986(15) 0.6805(2) 0.92131(12) 0.0311(5) Uani 1 1 d . . .
H58 H 0.8910 0.7577 0.9403 0.037 Uiso 1 1 calc R . .
C59 C 0.97508(15) 0.6213(3) 0.93890(12) 0.0341(6) Uani 1 1 d . . .
C60 C 0.98723(15) 0.5088(3) 0.91036(12) 0.0320(5) Uani 1 1 d . . .
H60 H 1.0387 0.4674 0.9216 0.038 Uiso 1 1 calc R . .
C61 C 0.92626(14) 0.4545(2) 0.86561(11) 0.0269(5) Uani 1 1 d . . .
C62 C 0.75732(15) 0.7011(2) 0.85861(12) 0.0300(5) Uani 1 1 d . . .
H62A H 0.7529 0.7658 0.8904 0.045 Uiso 1 1 calc R . .
H62B H 0.7100 0.6449 0.8575 0.045 Uiso 1 1 calc R . .
H62C H 0.7572 0.7382 0.8161 0.045 Uiso 1 1 calc R . .
C63 C 1.04168(18) 0.6767(3) 0.98822(14) 0.0481(7) Uani 1 1 d . . .
H63A H 1.0406 0.6365 1.0298 0.072 Uiso 1 1 calc R . .
H63B H 1.0312 0.7648 0.9923 0.072 Uiso 1 1 calc R . .
H63C H 1.0963 0.6644 0.9745 0.072 Uiso 1 1 calc R . .
C64 C 0.94447(15) 0.3354(2) 0.83365(12) 0.0334(6) Uani 1 1 d . . .
H64A H 0.9273 0.2662 0.8586 0.050 Uiso 1 1 calc R . .
H64B H 1.0043 0.3296 0.8315 0.050 Uiso 1 1 calc R . .
H64C H 0.9137 0.3330 0.7901 0.050 Uiso 1 1 calc R . .
C65 C 0.55552(18) 0.2151(3) 0.71737(19) 0.0542(9) Uani 1 1 d . . .
H65A H 0.5153 0.1786 0.6835 0.081 Uiso 1 1 calc R . .
H65B H 0.5346 0.2947 0.7299 0.081 Uiso 1 1 calc R . .
H65C H 0.5633 0.1602 0.7547 0.081 Uiso 1 1 calc R . .
C66 C 0.66686(16) 0.1129(2) 0.67726(13) 0.0344(6) Uani 1 1 d . . .
H66A H 0.6757 0.0612 0.7158 0.052 Uiso 1 1 calc R . .
H66B H 0.7197 0.1239 0.6605 0.052 Uiso 1 1 calc R . .
H66C H 0.6266 0.0732 0.6445 0.052 Uiso 1 1 calc R . .
C67 C 0.53710(17) 0.4763(3) 0.63651(14) 0.0482(8) Uani 1 1 d . . .
H67A H 0.4831 0.4808 0.6522 0.072 Uiso 1 1 calc R . .
H67B H 0.5421 0.3971 0.6152 0.072 Uiso 1 1 calc R . .
H67C H 0.5413 0.5431 0.6058 0.072 Uiso 1 1 calc R . .
C68 C 0.59797(17) 0.6072(3) 0.72033(16) 0.0464(7) Uani 1 1 d . . .
H68A H 0.6036 0.6721 0.6889 0.070 Uiso 1 1 calc R . .
H68B H 0.6426 0.6151 0.7567 0.070 Uiso 1 1 calc R . .
H68C H 0.5439 0.6149 0.7357 0.070 Uiso 1 1 calc R . .
C69 C 1.1187(3) 0.7765(4) 0.82636(17) 0.0701(11) Uani 1 1 d . . .
H69A H 1.1072 0.7004 0.8485 0.105 Uiso 1 1 calc R . .
H69B H 1.1487 0.8338 0.8573 0.105 Uiso 1 1 calc R . .
H69C H 1.1527 0.7579 0.7925 0.105 Uiso 1 1 calc R . .
C70 C 1.0367(2) 0.8347(3) 0.79638(13) 0.0451(7) Uani 1 1 d . . .
C71 C 0.9682(2) 0.7608(3) 0.77665(14) 0.0466(7) Uani 1 1 d . . .
H71 H 0.9716 0.6749 0.7848 0.056 Uiso 1 1 calc R . .
C72 C 0.8954(2) 0.8098(3) 0.74543(15) 0.0518(8) Uani 1 1 d . . .
H72 H 0.8494 0.7578 0.7317 0.062 Uiso 1 1 calc R . .
C73 C 0.8895(2) 0.9352(4) 0.73409(16) 0.0570(9) Uani 1 1 d . . .
H73 H 0.8393 0.9695 0.7126 0.068 Uiso 1 1 calc R . .
C74 C 0.9577(3) 1.0111(3) 0.75445(17) 0.0617(10) Uani 1 1 d . . .
H74 H 0.9543 1.0972 0.7471 0.074 Uiso 1 1 calc R . .
C75 C 1.0304(2) 0.9588(3) 0.78563(16) 0.0521(8) Uani 1 1 d . . .
H75 H 1.0768 1.0100 0.7998 0.063 Uiso 1 1 calc R . .
C76 C 0.3785(3) 0.7938(5) 0.7450(2) 0.0862(14) Uani 1 1 d . . .
H76A H 0.3933 0.8271 0.7047 0.129 Uiso 1 1 calc R . .
H76B H 0.3211 0.8166 0.7491 0.129 Uiso 1 1 calc R . .
H76C H 0.3836 0.7040 0.7447 0.129 Uiso 1 1 calc R . .
C77 C 0.4353(2) 0.8445(3) 0.79978(18) 0.0621(9) Uani 1 1 d . . .
C78 C 0.5150(2) 0.8772(4) 0.79444(19) 0.0643(9) Uani 1 1 d . . .
H78 H 0.5350 0.8669 0.7544 0.077 Uiso 1 1 calc R . .
C79 C 0.5681(2) 0.9259(3) 0.8469(2) 0.0627(9) Uani 1 1 d . . .
H79 H 0.6242 0.9445 0.8424 0.075 Uiso 1 1 calc R . .
C80 C 0.5410(2) 0.9463(4) 0.9027(2) 0.0663(10) Uani 1 1 d . . .
H80 H 0.5776 0.9800 0.9376 0.080 Uiso 1 1 calc R . .
C81 C 0.4589(2) 0.9187(3) 0.91041(17) 0.0610(9) Uani 1 1 d . . .
H81 H 0.4392 0.9337 0.9502 0.073 Uiso 1 1 calc R . .
C82 C 0.4068(2) 0.8690(4) 0.85907(16) 0.0606(9) Uani 1 1 d . . .
H82 H 0.3507 0.8511 0.8638 0.073 Uiso 1 1 calc R . .
C83 C 0.2712(4) 0.0869(6) 0.7783(3) 0.128(3) Uani 1 1 d . . .
H83A H 0.2781 0.0457 0.7379 0.193 Uiso 1 1 calc R . .
H83B H 0.2419 0.0322 0.8046 0.193 Uiso 1 1 calc R . .
H83C H 0.3261 0.1073 0.8017 0.193 Uiso 1 1 calc R . .
C84 C 0.2225(2) 0.2009(4) 0.76429(18) 0.0612(9) Uani 1 1 d . . .
C85 C 0.1489(3) 0.2025(4) 0.72376(18) 0.0751(12) Uani 1 1 d . . .
H85 H 0.1291 0.1293 0.7022 0.090 Uiso 1 1 calc R . .
C86 C 0.1033(3) 0.3084(6) 0.7138(2) 0.0897(16) Uani 1 1 d . . .
H86 H 0.0506 0.3056 0.6877 0.108 Uiso 1 1 calc R . .
C87 C 0.1307(3) 0.4157(5) 0.7399(2) 0.0860(14) Uani 1 1 d . . .
H87 H 0.0985 0.4884 0.7317 0.103 Uiso 1 1 calc R . .
C88 C 0.2056(3) 0.4185(4) 0.77824(19) 0.0779(12) Uani 1 1 d . . .
H88 H 0.2265 0.4945 0.7960 0.093 Uiso 1 1 calc R . .
C89 C 0.2525(2) 0.3102(4) 0.79203(16) 0.0631(10) Uani 1 1 d . . .
H89 H 0.3039 0.3123 0.8199 0.076 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'
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
N6 V N5 98.37(10) . . ?
N6 V N1 96.53(8) . . ?
N5 V N1 110.04(8) . . ?
N6 V N3 105.97(8) . . ?
N5 V N3 98.12(8) . . ?
N1 V N3 140.81(7) . . ?
N6 V O2 91.06(8) . . ?
N5 V O2 159.72(7) . . ?
N1 V O2 86.49(7) . . ?
N3 V O2 61.89(7) . . ?
N6 V O1 158.50(7) . . ?
N5 V O1 92.05(8) . . ?
N1 V O1 62.13(6) . . ?
N3 V O1 90.99(7) . . ?
O2 V O1 85.31(6) . . ?
N6 V C23 127.83(8) . . ?
N5 V C23 105.56(8) . . ?
N1 V C23 31.74(7) . . ?
N3 V C23 115.33(7) . . ?
O2 V C23 82.08(6) . . ?
O1 V C23 30.68(6) . . ?
N6 V C55 102.84(8) . . ?
N5 V C55 129.16(8) . . ?
N1 V C55 112.67(7) . . ?
N3 V C55 31.59(7) . . ?
O2 V C55 30.60(7) . . ?
O1 V C55 84.59(7) . . ?
C23 V C55 96.79(7) . . ?
C23 O1 V 90.52(12) . . ?
C55 O2 V 91.20(13) . . ?
C23 N1 C2 127.97(18) . . ?
C23 N1 V 92.21(13) . . ?
C2 N1 V 133.76(14) . . ?
C12 N2 C22 112.93(19) . . ?
C12 N2 C21 115.13(19) . . ?
C22 N2 C21 110.38(19) . . ?
C55 N3 C34 126.75(18) . . ?
C55 N3 V 92.79(13) . . ?
C34 N3 V 135.95(16) . . ?
C44 N4 C53 115.4(2) . . ?
C44 N4 C54 115.9(3) . . ?
C53 N4 C54 109.6(2) . . ?
C66 N5 C65 109.0(2) . . ?
C66 N5 V 126.52(15) . . ?
C65 N5 V 123.16(19) . . ?
C68 N6 C67 109.5(2) . . ?
C68 N6 V 127.06(16) . . ?
C67 N6 V 121.64(18) . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 C11 123.37(19) . . ?
C6 C1 C11 118.20(18) . . ?
C1 C2 N1 125.5(2) . . ?
C1 C2 C3 120.3(2) . . ?
N1 C2 C3 114.11(19) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C10 C5 C4 121.6(2) . . ?
C10 C5 C6 119.9(2) . . ?
C4 C5 C6 118.5(2) . . ?
C7 C6 C5 118.0(2) . . ?
C7 C6 C1 121.3(2) . . ?
C5 C6 C1 120.7(2) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C5 120.7(2) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C12 C11 C16 119.6(2) . . ?
C12 C11 C1 122.03(18) . . ?
C16 C11 C1 118.29(19) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 N2 119.6(2) . . ?
C13 C12 N2 120.71(19) . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C20 122.1(2) . . ?
C14 C15 C16 118.4(2) . . ?
C20 C15 C16 119.5(2) . . ?
C17 C16 C15 117.76(19) . . ?
C17 C16 C11 122.5(2) . . ?
C15 C16 C11 119.8(2) . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C15 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 N1 114.13(19) . . ?
O1 C23 C24 118.68(18) . . ?
N1 C23 C24 127.19(19) . . ?
O1 C23 V 58.80(11) . . ?
N1 C23 V 56.05(11) . . ?
C24 C23 V 171.84(15) . . ?
C29 C24 C25 120.9(2) . . ?
C29 C24 C23 121.1(2) . . ?
C25 C24 C23 117.76(19) . . ?
C26 C25 C24 118.1(2) . . ?
C26 C25 C30 120.1(2) . . ?
C24 C25 C30 121.8(2) . . ?
C27 C26 C25 122.2(2) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 C31 120.5(2) . . ?
C28 C27 C31 120.8(2) . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C24 118.8(2) . . ?
C28 C29 C32 119.8(2) . . ?
C24 C29 C32 121.3(2) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.4(2) . . ?
C34 C33 C43 123.5(2) . . ?
C38 C33 C43 117.9(2) . . ?
C33 C34 C35 120.3(2) . . ?
C33 C34 N3 123.8(2) . . ?
C35 C34 N3 115.8(2) . . ?
C36 C35 C34 122.0(2) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C42 121.7(2) . . ?
C36 C37 C38 119.0(2) . . ?
C42 C37 C38 119.2(2) . . ?
C39 C38 C37 118.0(2) . . ?
C39 C38 C33 121.7(2) . . ?
C37 C38 C33 120.3(2) . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C44 C43 C48 119.9(2) . . ?
C44 C43 C33 122.8(2) . . ?
C48 C43 C33 117.2(2) . . ?
C43 C44 N4 121.3(3) . . ?
C43 C44 C45 118.7(3) . . ?
N4 C44 C45 120.0(3) . . ?
C46 C45 C44 121.6(3) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C52 C47 C46 122.6(3) . . ?
C52 C47 C48 119.1(3) . . ?
C46 C47 C48 118.4(3) . . ?
C49 C48 C47 117.5(3) . . ?
C49 C48 C43 122.6(2) . . ?
C47 C48 C43 120.0(3) . . ?
C50 C49 C48 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.3(3) . . ?
C52 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C51 C52 C47 122.0(3) . . ?
C51 C52 H52 119.0 . . ?
C47 C52 H52 119.0 . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C55 N3 113.07(19) . . ?
O2 C55 C56 118.2(2) . . ?
N3 C55 C56 128.7(2) . . ?
O2 C55 V 58.21(11) . . ?
N3 C55 V 55.62(11) . . ?
C56 C55 V 170.86(16) . . ?
C57 C56 C61 121.0(2) . . ?
C57 C56 C55 117.8(2) . . ?
C61 C56 C55 120.8(2) . . ?
C58 C57 C56 117.9(2) . . ?
C58 C57 C62 120.3(2) . . ?
C56 C57 C62 121.8(2) . . ?
C59 C58 C57 122.8(2) . . ?
C59 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
C58 C59 C60 117.9(2) . . ?
C58 C59 C63 121.1(3) . . ?
C60 C59 C63 121.0(2) . . ?
C59 C60 C61 122.2(2) . . ?
C59 C60 H60 118.9 . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C56 118.2(2) . . ?
C60 C61 C64 119.9(2) . . ?
C56 C61 C64 121.9(2) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N5 C65 H65A 109.5 . . ?
N5 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N5 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 H66A 109.5 . . ?
N5 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N5 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 H67A 109.5 . . ?
N6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N6 C68 H68A 109.5 . . ?
N6 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N6 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 118.9(3) . . ?
C75 C70 C69 121.1(3) . . ?
C71 C70 C69 119.9(3) . . ?
C72 C71 C70 121.1(3) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
C71 C72 C73 119.9(3) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C72 C73 C74 119.6(4) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C75 C74 C73 119.1(3) . . ?
C75 C74 H74 120.4 . . ?
C73 C74 H74 120.4 . . ?
C70 C75 C74 121.3(3) . . ?
C70 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 117.1(3) . . ?
C78 C77 C76 121.9(4) . . ?
C82 C77 C76 120.8(4) . . ?
C77 C78 C79 121.3(4) . . ?
C77 C78 H78 119.3 . . ?
C79 C78 H78 119.3 . . ?
C80 C79 C78 120.9(4) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C81 120.4(4) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 118.8(3) . . ?
C82 C81 H81 120.6 . . ?
C80 C81 H81 120.6 . . ?
C81 C82 C77 121.4(3) . . ?
C81 C82 H82 119.3 . . ?
C77 C82 H82 119.3 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C89 118.5(4) . . ?
C85 C84 C83 122.2(5) . . ?
C89 C84 C83 119.3(5) . . ?
C84 C85 C86 120.9(4) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C87 C86 C85 122.0(4) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C86 C87 C88 118.6(4) . . ?
C86 C87 H87 120.7 . . ?
C88 C87 H87 120.7 . . ?
C87 C88 C89 121.0(4) . . ?
C87 C88 H88 119.5 . . ?
C89 C88 H88 119.5 . . ?
C84 C89 C88 118.9(3) . . ?
C84 C89 H89 120.6 . . ?
C88 C89 H89 120.6 . . ?
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
V N6 1.865(2) . ?
V N5 1.873(2) . ?
V N1 2.0858(19) . ?
V N3 2.0889(18) . ?
V O2 2.1491(16) . ?
V O1 2.1493(16) . ?
V C23 2.513(2) . ?
V C55 2.528(2) . ?
O1 C23 1.282(3) . ?
O2 C55 1.287(3) . ?
N1 C23 1.323(3) . ?
N1 C2 1.421(3) . ?
N2 C12 1.435(3) . ?
N2 C22 1.455(3) . ?
N2 C21 1.462(3) . ?
N3 C55 1.326(3) . ?
N3 C34 1.424(3) . ?
N4 C44 1.423(4) . ?
N4 C53 1.452(4) . ?
N4 C54 1.455(4) . ?
N5 C66 1.459(3) . ?
N5 C65 1.459(3) . ?
N6 C68 1.446(3) . ?
N6 C67 1.456(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.443(3) . ?
C1 C11 1.493(3) . ?
C2 C3 1.432(3) . ?
C3 C4 1.361(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.416(3) . ?
C5 C6 1.428(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 C16 1.437(3) . ?
C12 C13 1.424(3) . ?
C13 C14 1.351(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.420(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.424(3) . ?
C15 C16 1.424(3) . ?
C16 C17 1.423(3) . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.500(3) . ?
C24 C29 1.400(3) . ?
C24 C25 1.407(3) . ?
C25 C26 1.392(3) . ?
C25 C30 1.499(3) . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(4) . ?
C27 C31 1.511(3) . ?
C28 C29 1.399(3) . ?
C28 H28 0.9500 . ?
C29 C32 1.506(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.388(3) . ?
C33 C38 1.440(3) . ?
C33 C43 1.500(3) . ?
C34 C35 1.418(3) . ?
C35 C36 1.362(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.419(4) . ?
C36 H36 0.9500 . ?
C37 C42 1.422(3) . ?
C37 C38 1.426(4) . ?
C38 C39 1.417(4) . ?
C39 C40 1.366(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.403(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.399(4) . ?
C43 C48 1.433(4) . ?
C44 C45 1.433(4) . ?
C45 C46 1.355(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.415(4) . ?
C46 H46 0.9500 . ?
C47 C52 1.415(5) . ?
C47 C48 1.427(4) . ?
C48 C49 1.419(4) . ?
C49 C50 1.364(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.414(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.353(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.497(3) . ?
C56 C57 1.400(3) . ?
C56 C61 1.410(3) . ?
C57 C58 1.397(3) . ?
C57 C62 1.493(3) . ?
C58 C59 1.384(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(4) . ?
C59 C63 1.514(3) . ?
C60 C61 1.397(3) . ?
C60 H60 0.9500 . ?
C61 C64 1.508(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.528(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.369(5) . ?
C70 C71 1.388(4) . ?
C71 C72 1.375(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.386(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.400(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.390(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.477(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.362(5) . ?
C77 C82 1.413(5) . ?
C78 C79 1.405(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.327(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.383(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.478(6) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.367(6) . ?
C84 C89 1.383(6) . ?
C85 C86 1.369(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.338(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.362(7) . ?
C87 H87 0.9500 . ?
C88 C89 1.411(6) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
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
N6 V O1 C23 -1.5(3) . . . . ?
N5 V O1 C23 117.76(13) . . . . ?
N1 V O1 C23 6.12(12) . . . . ?
N3 V O1 C23 -144.07(13) . . . . ?
O2 V O1 C23 -82.38(12) . . . . ?
C55 V O1 C23 -113.09(13) . . . . ?
N6 V O2 C55 113.92(13) . . . . ?
N5 V O2 C55 -4.1(3) . . . . ?
N1 V O2 C55 -149.61(13) . . . . ?
N3 V O2 C55 6.33(12) . . . . ?
O1 V O2 C55 -87.31(13) . . . . ?
C23 V O2 C55 -118.01(13) . . . . ?
N6 V N1 C23 171.28(13) . . . . ?
N5 V N1 C23 -87.33(14) . . . . ?
N3 V N1 C23 45.93(19) . . . . ?
O2 V N1 C23 80.62(13) . . . . ?
O1 V N1 C23 -5.93(12) . . . . ?
C55 V N1 C23 64.41(14) . . . . ?
N6 V N1 C2 18.5(2) . . . . ?
N5 V N1 C2 119.88(19) . . . . ?
N3 V N1 C2 -106.9(2) . . . . ?
O2 V N1 C2 -72.18(19) . . . . ?
O1 V N1 C2 -158.7(2) . . . . ?
C23 V N1 C2 -152.8(3) . . . . ?
C55 V N1 C2 -88.38(19) . . . . ?
N6 V N3 C55 -88.61(14) . . . . ?
N5 V N3 C55 170.22(14) . . . . ?
N1 V N3 C55 33.95(19) . . . . ?
O2 V N3 C55 -6.15(12) . . . . ?
O1 V N3 C55 78.01(13) . . . . ?
C23 V N3 C55 58.66(15) . . . . ?
N6 V N3 C34 115.6(2) . . . . ?
N5 V N3 C34 14.4(2) . . . . ?
N1 V N3 C34 -121.84(19) . . . . ?
O2 V N3 C34 -161.9(2) . . . . ?
O1 V N3 C34 -77.8(2) . . . . ?
C23 V N3 C34 -97.1(2) . . . . ?
C55 V N3 C34 -155.8(3) . . . . ?
N6 V N5 C66 159.1(2) . . . . ?
N1 V N5 C66 59.0(2) . . . . ?
N3 V N5 C66 -93.3(2) . . . . ?
O2 V N5 C66 -84.1(3) . . . . ?
O1 V N5 C66 -2.0(2) . . . . ?
C23 V N5 C66 25.9(2) . . . . ?
C55 V N5 C66 -86.7(2) . . . . ?
N6 V N5 C65 -35.6(2) . . . . ?
N1 V N5 C65 -135.7(2) . . . . ?
N3 V N5 C65 72.0(2) . . . . ?
O2 V N5 C65 81.3(3) . . . . ?
O1 V N5 C65 163.3(2) . . . . ?
C23 V N5 C65 -168.7(2) . . . . ?
C55 V N5 C65 78.6(2) . . . . ?
N5 V N6 C68 146.6(2) . . . . ?
N1 V N6 C68 -102.0(2) . . . . ?
N3 V N6 C68 45.6(2) . . . . ?
O2 V N6 C68 -15.4(2) . . . . ?
O1 V N6 C68 -95.3(3) . . . . ?
C23 V N6 C68 -96.2(2) . . . . ?
C55 V N6 C68 13.1(2) . . . . ?
N5 V N6 C67 -50.5(2) . . . . ?
N1 V N6 C67 60.9(2) . . . . ?
N3 V N6 C67 -151.5(2) . . . . ?
O2 V N6 C67 147.5(2) . . . . ?
O1 V N6 C67 67.7(3) . . . . ?
C23 V N6 C67 66.7(2) . . . . ?
C55 V N6 C67 176.0(2) . . . . ?
C6 C1 C2 N1 175.75(18) . . . . ?
C11 C1 C2 N1 -6.5(3) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C11 C1 C2 C3 176.96(19) . . . . ?
C23 N1 C2 C1 78.4(3) . . . . ?
V N1 C2 C1 -136.96(18) . . . . ?
C23 N1 C2 C3 -104.8(2) . . . . ?
V N1 C2 C3 39.8(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
N1 C2 C3 C4 -177.2(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C10 -178.3(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C10 C5 C6 C7 -3.1(3) . . . . ?
C4 C5 C6 C7 178.61(19) . . . . ?
C10 C5 C6 C1 177.24(19) . . . . ?
C4 C5 C6 C1 -1.1(3) . . . . ?
C2 C1 C6 C7 -178.23(19) . . . . ?
C11 C1 C6 C7 3.9(3) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C11 C1 C6 C5 -176.39(18) . . . . ?
C5 C6 C7 C8 2.8(3) . . . . ?
C1 C6 C7 C8 -177.5(2) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C8 C9 C10 C5 1.7(3) . . . . ?
C4 C5 C10 C9 179.1(2) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
C2 C1 C11 C12 75.7(3) . . . . ?
C6 C1 C11 C12 -106.6(2) . . . . ?
C2 C1 C11 C16 -107.6(2) . . . . ?
C6 C1 C11 C16 70.2(2) . . . . ?
C16 C11 C12 C13 2.3(3) . . . . ?
C1 C11 C12 C13 178.97(19) . . . . ?
C16 C11 C12 N2 -176.20(18) . . . . ?
C1 C11 C12 N2 0.5(3) . . . . ?
C22 N2 C12 C11 79.2(3) . . . . ?
C21 N2 C12 C11 -152.8(2) . . . . ?
C22 N2 C12 C13 -99.3(3) . . . . ?
C21 N2 C12 C13 28.8(3) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
N2 C12 C13 C14 176.7(2) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
C13 C14 C15 C20 -177.7(2) . . . . ?
C13 C14 C15 C16 2.0(3) . . . . ?
C14 C15 C16 C17 179.4(2) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C14 C15 C16 C11 -1.5(3) . . . . ?
C20 C15 C16 C11 178.3(2) . . . . ?
C12 C11 C16 C17 178.4(2) . . . . ?
C1 C11 C16 C17 1.6(3) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C1 C11 C16 C15 -177.49(18) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C11 C16 C17 C18 -177.6(2) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C15 0.9(4) . . . . ?
C14 C15 C20 C19 179.4(2) . . . . ?
C16 C15 C20 C19 -0.4(3) . . . . ?
V O1 C23 N1 -9.37(18) . . . . ?
V O1 C23 C24 171.04(17) . . . . ?
C2 N1 C23 O1 164.90(19) . . . . ?
V N1 C23 O1 9.66(19) . . . . ?
C2 N1 C23 C24 -15.5(3) . . . . ?
V N1 C23 C24 -170.8(2) . . . . ?
C2 N1 C23 V 155.2(2) . . . . ?
N6 V C23 O1 179.32(12) . . . . ?
N5 V C23 O1 -66.63(13) . . . . ?
N1 V C23 O1 -169.7(2) . . . . ?
N3 V C23 O1 40.47(14) . . . . ?
O2 V C23 O1 94.16(12) . . . . ?
C55 V C23 O1 67.26(13) . . . . ?
N6 V C23 N1 -10.99(17) . . . . ?
N5 V C23 N1 103.05(14) . . . . ?
N3 V C23 N1 -149.85(13) . . . . ?
O2 V C23 N1 -96.15(13) . . . . ?
O1 V C23 N1 169.7(2) . . . . ?
C55 V C23 N1 -123.06(13) . . . . ?
N6 V C23 C24 105.0(11) . . . . ?
N5 V C23 C24 -140.9(11) . . . . ?
N1 V C23 C24 116.0(11) . . . . ?
N3 V C23 C24 -33.8(11) . . . . ?
O2 V C23 C24 19.9(11) . . . . ?
O1 V C23 C24 -74.3(11) . . . . ?
C55 V C23 C24 -7.0(11) . . . . ?
O1 C23 C24 C29 -104.7(2) . . . . ?
N1 C23 C24 C29 75.8(3) . . . . ?
V C23 C24 C29 -34.8(12) . . . . ?
O1 C23 C24 C25 70.1(3) . . . . ?
N1 C23 C24 C25 -109.4(3) . . . . ?
V C23 C24 C25 139.9(10) . . . . ?
C29 C24 C25 C26 -1.8(3) . . . . ?
C23 C24 C25 C26 -176.52(19) . . . . ?
C29 C24 C25 C30 177.7(2) . . . . ?
C23 C24 C25 C30 2.9(3) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C30 C25 C26 C27 -178.3(2) . . . . ?
C25 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C31 179.2(2) . . . . ?
C26 C27 C28 C29 -1.1(4) . . . . ?
C31 C27 C28 C29 -180.0(2) . . . . ?
C27 C28 C29 C24 0.4(3) . . . . ?
C27 C28 C29 C32 177.2(2) . . . . ?
C25 C24 C29 C28 1.0(3) . . . . ?
C23 C24 C29 C28 175.6(2) . . . . ?
C25 C24 C29 C32 -175.7(2) . . . . ?
C23 C24 C29 C32 -1.1(3) . . . . ?
C38 C33 C34 C35 2.3(3) . . . . ?
C43 C33 C34 C35 178.4(2) . . . . ?
C38 C33 C34 N3 179.5(2) . . . . ?
C43 C33 C34 N3 -4.4(4) . . . . ?
C55 N3 C34 C33 79.7(3) . . . . ?
V N3 C34 C33 -131.1(2) . . . . ?
C55 N3 C34 C35 -103.0(3) . . . . ?
V N3 C34 C35 46.3(3) . . . . ?
C33 C34 C35 C36 -3.4(3) . . . . ?
N3 C34 C35 C36 179.2(2) . . . . ?
C34 C35 C36 C37 1.6(4) . . . . ?
C35 C36 C37 C42 -177.5(2) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C36 C37 C38 C39 178.8(2) . . . . ?
C42 C37 C38 C39 -2.6(4) . . . . ?
C36 C37 C38 C33 -2.1(3) . . . . ?
C42 C37 C38 C33 176.5(2) . . . . ?
C34 C33 C38 C39 179.5(2) . . . . ?
C43 C33 C38 C39 3.1(4) . . . . ?
C34 C33 C38 C37 0.4(3) . . . . ?
C43 C33 C38 C37 -176.0(2) . . . . ?
C37 C38 C39 C40 2.8(4) . . . . ?
C33 C38 C39 C40 -176.4(3) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C39 C40 C41 C42 -1.4(5) . . . . ?
C40 C41 C42 C37 1.5(5) . . . . ?
C36 C37 C42 C41 179.1(3) . . . . ?
C38 C37 C42 C41 0.6(4) . . . . ?
C34 C33 C43 C44 77.3(3) . . . . ?
C38 C33 C43 C44 -106.5(3) . . . . ?
C34 C33 C43 C48 -105.6(3) . . . . ?
C38 C33 C43 C48 70.6(3) . . . . ?
C48 C43 C44 N4 -176.7(2) . . . . ?
C33 C43 C44 N4 0.4(4) . . . . ?
C48 C43 C44 C45 2.0(3) . . . . ?
C33 C43 C44 C45 179.1(2) . . . . ?
C53 N4 C44 C43 65.0(3) . . . . ?
C54 N4 C44 C43 -165.0(2) . . . . ?
C53 N4 C44 C45 -113.7(3) . . . . ?
C54 N4 C44 C45 16.3(3) . . . . ?
C43 C44 C45 C46 -2.1(4) . . . . ?
N4 C44 C45 C46 176.6(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
C45 C46 C47 C52 -178.4(3) . . . . ?
C45 C46 C47 C48 2.4(4) . . . . ?
C52 C47 C48 C49 -1.3(4) . . . . ?
C46 C47 C48 C49 178.0(2) . . . . ?
C52 C47 C48 C43 178.3(2) . . . . ?
C46 C47 C48 C43 -2.5(4) . . . . ?
C44 C43 C48 C49 179.8(2) . . . . ?
C33 C43 C48 C49 2.6(3) . . . . ?
C44 C43 C48 C47 0.3(4) . . . . ?
C33 C43 C48 C47 -176.9(2) . . . . ?
C47 C48 C49 C50 1.3(4) . . . . ?
C43 C48 C49 C50 -178.3(2) . . . . ?
C48 C49 C50 C51 -0.1(4) . . . . ?
C49 C50 C51 C52 -1.1(4) . . . . ?
C50 C51 C52 C47 1.1(5) . . . . ?
C46 C47 C52 C51 -179.1(3) . . . . ?
C48 C47 C52 C51 0.1(4) . . . . ?
V O2 C55 N3 -9.58(18) . . . . ?
V O2 C55 C56 170.28(18) . . . . ?
C34 N3 C55 O2 169.0(2) . . . . ?
V N3 C55 O2 9.87(19) . . . . ?
C34 N3 C55 C56 -10.8(4) . . . . ?
V N3 C55 C56 -170.0(2) . . . . ?
C34 N3 C55 V 159.1(2) . . . . ?
N6 V C55 O2 -69.62(13) . . . . ?
N5 V C55 O2 178.17(12) . . . . ?
N1 V C55 O2 33.18(14) . . . . ?
N3 V C55 O2 -169.3(2) . . . . ?
O1 V C55 O2 89.93(12) . . . . ?
C23 V C55 O2 61.72(13) . . . . ?
N6 V C55 N3 99.69(14) . . . . ?
N5 V C55 N3 -12.52(17) . . . . ?
N1 V C55 N3 -157.51(13) . . . . ?
O2 V C55 N3 169.3(2) . . . . ?
O1 V C55 N3 -100.77(13) . . . . ?
C23 V C55 N3 -128.97(13) . . . . ?
N6 V C55 C56 -139.1(11) . . . . ?
N5 V C55 C56 108.6(10) . . . . ?
N1 V C55 C56 -36.3(11) . . . . ?
N3 V C55 C56 121.2(11) . . . . ?
O2 V C55 C56 -69.5(10) . . . . ?
O1 V C55 C56 20.4(11) . . . . ?
C23 V C55 C56 -7.8(11) . . . . ?
O2 C55 C56 C57 68.4(3) . . . . ?
N3 C55 C56 C57 -111.7(3) . . . . ?
V C55 C56 C57 133.1(10) . . . . ?
O2 C55 C56 C61 -104.7(3) . . . . ?
N3 C55 C56 C61 75.1(3) . . . . ?
V C55 C56 C61 -40.1(12) . . . . ?
C61 C56 C57 C58 -2.0(3) . . . . ?
C55 C56 C57 C58 -175.1(2) . . . . ?
C61 C56 C57 C62 177.5(2) . . . . ?
C55 C56 C57 C62 4.3(3) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C62 C57 C58 C59 -178.6(2) . . . . ?
C57 C58 C59 C60 0.4(4) . . . . ?
C57 C58 C59 C63 -179.0(3) . . . . ?
C58 C59 C60 C61 -0.6(4) . . . . ?
C63 C59 C60 C61 178.8(3) . . . . ?
C59 C60 C61 C56 -0.5(4) . . . . ?
C59 C60 C61 C64 176.9(2) . . . . ?
C57 C56 C61 C60 1.8(3) . . . . ?
C55 C56 C61 C60 174.8(2) . . . . ?
C57 C56 C61 C64 -175.5(2) . . . . ?
C55 C56 C61 C64 -2.6(3) . . . . ?
C75 C70 C71 C72 1.5(4) . . . . ?
C69 C70 C71 C72 -175.4(3) . . . . ?
C70 C71 C72 C73 -0.9(5) . . . . ?
C71 C72 C73 C74 0.1(5) . . . . ?
C72 C73 C74 C75 0.2(5) . . . . ?
C71 C70 C75 C74 -1.2(5) . . . . ?
C69 C70 C75 C74 175.6(3) . . . . ?
C73 C74 C75 C70 0.4(5) . . . . ?
C82 C77 C78 C79 4.0(6) . . . . ?
C76 C77 C78 C79 179.7(4) . . . . ?
C77 C78 C79 C80 -2.9(6) . . . . ?
C78 C79 C80 C81 0.5(6) . . . . ?
C79 C80 C81 C82 0.4(6) . . . . ?
C80 C81 C82 C77 0.9(6) . . . . ?
C78 C77 C82 C81 -3.0(6) . . . . ?
C76 C77 C82 C81 -178.8(4) . . . . ?
C89 C84 C85 C86 -3.9(6) . . . . ?
C83 C84 C85 C86 177.1(4) . . . . ?
C84 C85 C86 C87 4.1(7) . . . . ?
C85 C86 C87 C88 -1.1(7) . . . . ?
C86 C87 C88 C89 -1.9(7) . . . . ?
C85 C84 C89 C88 0.9(5) . . . . ?
C83 C84 C89 C88 179.9(3) . . . . ?
C87 C88 C89 C84 2.0(6) . . . . ?
