#------------------------------------------------------------------------------
#$Date: 2022-01-27 13:10:06 +0200 (Thu, 27 Jan 2022) $
#$Revision: 272300 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566187.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_1566187
loop_
_publ_author_name
'Suresh, Lakshmi'
'Finnstad, Jone'
'Törnroos, Karl W.'
'Le Roux, Erwan'
_publ_section_title
;
 Bis(phenolate)-functionalized N-heterocyclic carbene complexes of oxo-
 and imido-vanadium(V)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120301
_journal_paper_doi               10.1016/j.ica.2021.120301
_journal_volume                  521
_journal_year                    2021
_chemical_formula_moiety         'C62 H88 N4 O7 V2'
_chemical_formula_sum            'C62 H88 N4 O7 V2'
_chemical_formula_weight         1103.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 110.2310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6163(2)
_cell_length_b                   27.57870(10)
_cell_length_c                   20.3189(2)
_cell_measurement_reflns_used    19728
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.8920
_cell_measurement_theta_min      2.1250
_cell_volume                     8211.01(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.710
_diffrn_measured_fraction_theta_max 0.612
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82495
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.710
_diffrn_reflns_Laue_measured_fraction_max 0.612
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43661
_diffrn_reflns_point_group_measured_fraction_full 0.710
_diffrn_reflns_point_group_measured_fraction_max 0.612
_diffrn_reflns_theta_full        29.668
_diffrn_reflns_theta_max         33.003
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    0.892
_exptl_crystal_description       brown
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         12119
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1083P)²+4.5899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10795
_reflns_number_total             12119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound6.cif
_cod_data_source_block           compound6
_cod_original_cell_volume        8211.01(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1566187
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.69662
_shelx_estimated_absorpt_t_max   1.00000
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.57647(3) 0.78034(2) 0.48864(2) 0.03769(16) Uani 1 1 d . . . . .
O1 O 0.47695(12) 0.80322(6) 0.50809(9) 0.0421(4) Uani 1 1 d . . . . .
N1 N 0.66091(15) 0.71515(6) 0.62173(11) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.60762(17) 0.75336(8) 0.59241(13) 0.0346(6) Uani 1 1 d . . . . .
V2 V 0.45005(3) 0.78457(2) 0.30464(2) 0.03778(16) Uani 1 1 d . . . . .
O2 O 0.64988(14) 0.72898(6) 0.48391(10) 0.0476(5) Uani 1 1 d . . . . .
N2 N 0.58149(15) 0.77501(6) 0.64156(11) 0.0362(5) Uani 1 1 d . . . . .
C2 C 0.6688(2) 0.70793(9) 0.69565(14) 0.0413(6) Uani 1 1 d . . . . .
H2A H 0.733476 0.705431 0.726569 0.050 Uiso 1 1 calc R U . . .
H2AB H 0.635737 0.678468 0.701198 0.050 Uiso 1 1 calc R U . . .
O3 O 0.64466(14) 0.82512(6) 0.50636(10) 0.0504(5) Uani 1 1 d . . . . .
N3 N 0.37177(15) 0.72500(7) 0.16581(11) 0.0379(5) Uani 1 1 d . . . . .
C3 C 0.62464(19) 0.75347(9) 0.71116(14) 0.0407(6) Uani 1 1 d . . . . .
H3A H 0.578760 0.745492 0.733052 0.049 Uiso 1 1 calc R U . . .
H3AB H 0.670831 0.775579 0.742517 0.049 Uiso 1 1 calc R U . . .
O4 O 0.51157(13) 0.77759(6) 0.39663(9) 0.0455(5) Uani 1 1 d . . . . .
N4 N 0.45327(16) 0.78638(7) 0.15341(12) 0.0402(5) Uani 1 1 d . . . . .
C4 C 0.52024(18) 0.81419(8) 0.63096(14) 0.0370(6) Uani 1 1 d . . . . .
O5 O 0.55228(12) 0.80980(6) 0.29094(10) 0.0437(4) Uani 1 1 d . . . . .
C5 C 0.46718(19) 0.82732(8) 0.56293(15) 0.0397(7) Uani 1 1 d . . . . .
O6 O 0.37407(13) 0.73256(6) 0.30186(10) 0.0445(5) Uani 1 1 d . . . . .
C6 C 0.40029(19) 0.86400(8) 0.55077(16) 0.0457(7) Uani 1 1 d . . . . .
O7 O 0.38205(13) 0.82959(6) 0.28921(10) 0.0446(5) Uani 1 1 d . . . . .
C7 C 0.3929(2) 0.88621(8) 0.61071(17) 0.0466(7) Uani 1 1 d . . . . .
H7 H 0.349346 0.911496 0.604036 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4442(2) 0.87388(8) 0.67837(17) 0.0466(7) Uani 1 1 d . . . . .
C9 C 0.50981(19) 0.83762(8) 0.68856(15) 0.0436(7) Uani 1 1 d . . . . .
H9 H 0.547397 0.828871 0.734748 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3431(2) 0.87944(10) 0.47683(18) 0.0569(8) Uani 1 1 d . . . . .
C11 C 0.4055(3) 0.90174(12) 0.4405(2) 0.0700(10) Uani 1 1 d . . . . .
H11A H 0.369200 0.910050 0.391983 0.105 Uiso 1 1 calc R U . . .
H11B H 0.452782 0.878267 0.440829 0.105 Uiso 1 1 calc R U . . .
H11C H 0.434378 0.931103 0.465675 0.105 Uiso 1 1 calc R U . . .
C12 C 0.2909(2) 0.83539(12) 0.4333(2) 0.0698(9) Uani 1 1 d . . . . .
H12A H 0.255373 0.846042 0.385662 0.105 Uiso 1 1 calc R U . . .
H12B H 0.249652 0.821861 0.455619 0.105 Uiso 1 1 calc R U . . .
H12C H 0.334741 0.810524 0.431317 0.105 Uiso 1 1 calc R U . . .
C13 C 0.2706(3) 0.91762(13) 0.4771(2) 0.0789(11) Uani 1 1 d . . . . .
H13A H 0.233480 0.925846 0.428745 0.118 Uiso 1 1 calc R U . . .
H13B H 0.301166 0.946854 0.501576 0.118 Uiso 1 1 calc R U . . .
H13C H 0.231306 0.904334 0.501299 0.118 Uiso 1 1 calc R U . . .
C14 C 0.43214(18) 0.89933(9) 0.74229(16) 0.0602(9) Uani 1 1 d D . . . .
C15 C 0.4565(4) 0.8678(2) 0.8075(3) 0.0791(18) Uani 0.664(8) 1 d D U P A 1
H15A H 0.440416 0.884817 0.843978 0.119 Uiso 0.664(8) 1 calc R U P A 1
H15B H 0.522157 0.861064 0.824604 0.119 Uiso 0.664(8) 1 calc R U P A 1
H15C H 0.422626 0.837225 0.796053 0.119 Uiso 0.664(8) 1 calc R U P A 1
C16 C 0.3316(3) 0.91520(18) 0.7242(3) 0.0613(14) Uani 0.664(8) 1 d D U P A 1
H16A H 0.323681 0.930053 0.765597 0.092 Uiso 0.664(8) 1 calc R U P A 1
H16B H 0.291671 0.886819 0.709900 0.092 Uiso 0.664(8) 1 calc R U P A 1
H16C H 0.315675 0.938789 0.685820 0.092 Uiso 0.664(8) 1 calc R U P A 1
C17 C 0.4898(4) 0.94505(18) 0.7577(4) 0.089(2) Uani 0.664(8) 1 d D U P A 1
H17A H 0.485220 0.960902 0.799529 0.133 Uiso 0.664(8) 1 calc R U P A 1
H17B H 0.467868 0.967169 0.717623 0.133 Uiso 0.664(8) 1 calc R U P A 1
H17C H 0.553652 0.936579 0.765966 0.133 Uiso 0.664(8) 1 calc R U P A 1
C15A C 0.4089(7) 0.8584(3) 0.7861(5) 0.066(3) Uani 0.336(8) 1 d D U P A 2
H15D H 0.404053 0.872231 0.829077 0.099 Uiso 0.336(8) 1 calc R U P A 2
H15E H 0.457381 0.833915 0.798308 0.099 Uiso 0.336(8) 1 calc R U P A 2
H15F H 0.350802 0.843324 0.758451 0.099 Uiso 0.336(8) 1 calc R U P A 2
C16A C 0.3608(7) 0.9390(3) 0.7327(9) 0.152(8) Uani 0.336(8) 1 d D U P A 2
H16D H 0.362893 0.950697 0.778790 0.228 Uiso 0.336(8) 1 calc R U P A 2
H16E H 0.300014 0.925795 0.707263 0.228 Uiso 0.336(8) 1 calc R U P A 2
H16F H 0.373558 0.965859 0.705990 0.228 Uiso 0.336(8) 1 calc R U P A 2
C17A C 0.5248(4) 0.9198(4) 0.7905(5) 0.069(3) Uani 0.336(8) 1 d D U P A 2
H17D H 0.514834 0.941390 0.825505 0.103 Uiso 0.336(8) 1 calc R U P A 2
H17E H 0.553435 0.938051 0.762226 0.103 Uiso 0.336(8) 1 calc R U P A 2
H17F H 0.564734 0.893035 0.814257 0.103 Uiso 0.336(8) 1 calc R U P A 2
C18 C 0.68517(18) 0.68734(8) 0.51577(14) 0.0386(6) Uani 1 1 d . . . . .
C19 C 0.71626(19) 0.65156(9) 0.47974(14) 0.0431(6) Uani 1 1 d . . . . .
C20 C 0.75491(19) 0.60969(9) 0.51675(15) 0.0443(7) Uani 1 1 d . . . . .
H20 H 0.774997 0.585077 0.492757 0.053 Uiso 1 1 calc R U . . .
C21 C 0.76558(18) 0.60206(8) 0.58647(14) 0.0403(6) Uani 1 1 d . . . . .
C22 C 0.73587(17) 0.63822(8) 0.62153(14) 0.0373(6) Uani 1 1 d . . . . .
H22 H 0.743953 0.634364 0.669773 0.045 Uiso 1 1 calc R U . . .
C23 C 0.69450(17) 0.67984(8) 0.58617(13) 0.0359(6) Uani 1 1 d . . . . .
C24 C 0.7086(2) 0.65934(11) 0.40275(16) 0.0537(8) Uani 1 1 d . . . . .
C25 C 0.6092(2) 0.66821(14) 0.35628(17) 0.0675(9) Uani 1 1 d . . . . .
H25A H 0.605775 0.673235 0.307698 0.101 Uiso 1 1 calc R U . . .
H25B H 0.586033 0.697048 0.372850 0.101 Uiso 1 1 calc R U . . .
H25C H 0.572108 0.640021 0.358596 0.101 Uiso 1 1 calc R U . . .
C26 C 0.7685(3) 0.70234(13) 0.39831(17) 0.0642(9) Uani 1 1 d . . . . .
H26A H 0.763165 0.707502 0.349338 0.096 Uiso 1 1 calc R U . . .
H26B H 0.832216 0.695474 0.426487 0.096 Uiso 1 1 calc R U . . .
H26C H 0.748315 0.731541 0.416272 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7419(3) 0.61444(13) 0.37344(18) 0.0701(10) Uani 1 1 d . . . . .
H27A H 0.733950 0.619857 0.323998 0.105 Uiso 1 1 calc R U . . .
H27B H 0.706421 0.586026 0.377515 0.105 Uiso 1 1 calc R U . . .
H27C H 0.806670 0.608865 0.400163 0.105 Uiso 1 1 calc R U . . .
C28 C 0.80567(19) 0.55529(8) 0.62621(15) 0.0429(7) Uani 1 1 d . . . . .
C29 C 0.8296(3) 0.51891(11) 0.57814(19) 0.0701(10) Uani 1 1 d . . . . .
H29A H 0.851435 0.488704 0.603859 0.105 Uiso 1 1 calc R U . . .
H29B H 0.877379 0.532551 0.562677 0.105 Uiso 1 1 calc R U . . .
H29C H 0.775101 0.512235 0.537172 0.105 Uiso 1 1 calc R U . . .
C30 C 0.8878(3) 0.56588(10) 0.68873(19) 0.0670(10) Uani 1 1 d . . . . .
H30A H 0.911978 0.535549 0.713265 0.100 Uiso 1 1 calc R U . . .
H30B H 0.871035 0.587685 0.720380 0.100 Uiso 1 1 calc R U . . .
H30C H 0.934453 0.581358 0.673689 0.100 Uiso 1 1 calc R U . . .
C31 C 0.7323(3) 0.53086(11) 0.6497(2) 0.0749(11) Uani 1 1 d . . . . .
H31A H 0.754670 0.499267 0.670761 0.112 Uiso 1 1 calc R U . . .
H31B H 0.676531 0.526340 0.609033 0.112 Uiso 1 1 calc R U . . .
H31C H 0.719125 0.551438 0.684380 0.112 Uiso 1 1 calc R U . . .
C32 C 0.42415(18) 0.76195(8) 0.19916(14) 0.0393(6) Uani 1 1 d . . . . .
C33 C 0.3649(2) 0.72158(9) 0.09104(16) 0.0461(7) Uani 1 1 d . . . . .
H33A H 0.300438 0.720596 0.059310 0.055 Uiso 1 1 calc R U . . .
H33B H 0.397207 0.692647 0.082683 0.055 Uiso 1 1 calc R U . . .
C34 C 0.4116(2) 0.76827(9) 0.08173(15) 0.0462(7) Uani 1 1 d . . . . .
H34A H 0.458492 0.761722 0.060236 0.055 Uiso 1 1 calc R U . . .
H34B H 0.366797 0.791749 0.052106 0.055 Uiso 1 1 calc R U . . .
C35 C 0.51518(19) 0.82561(9) 0.16942(15) 0.0425(7) Uani 1 1 d . . . . .
C36 C 0.56371(19) 0.83666(9) 0.23903(16) 0.0435(7) Uani 1 1 d . . . . .
C37 C 0.6279(2) 0.87500(10) 0.25596(16) 0.0482(7) Uani 1 1 d . . . . .
C38 C 0.6394(2) 0.90010(10) 0.20006(17) 0.0514(8) Uani 1 1 d . . . . .
H38 H 0.682742 0.925700 0.210358 0.062 Uiso 1 1 calc R U . . .
C39 C 0.5911(2) 0.88982(9) 0.13038(17) 0.0528(8) Uani 1 1 d . . . . .
C40 C 0.5280(2) 0.85222(9) 0.11485(15) 0.0466(7) Uani 1 1 d . . . . .
H40 H 0.493757 0.844602 0.067426 0.056 Uiso 1 1 calc R U . . .
C41 C 0.6779(2) 0.88976(11) 0.33287(18) 0.0582(8) Uani 1 1 d . . . . .
C42 C 0.6075(3) 0.90662(11) 0.36530(18) 0.0640(9) Uani 1 1 d . . . . .
H42A H 0.639000 0.916515 0.414042 0.096 Uiso 1 1 calc R U . . .
H42B H 0.565478 0.879941 0.364041 0.096 Uiso 1 1 calc R U . . .
H42C H 0.572992 0.934160 0.338500 0.096 Uiso 1 1 calc R U . . .
C43 C 0.7340(2) 0.84685(13) 0.3757(2) 0.0701(10) Uani 1 1 d . . . . .
H43A H 0.765367 0.857155 0.424309 0.105 Uiso 1 1 calc R U . . .
H43B H 0.779143 0.836448 0.355068 0.105 Uiso 1 1 calc R U . . .
H43C H 0.692970 0.819800 0.374954 0.105 Uiso 1 1 calc R U . . .
C44 C 0.7451(3) 0.93198(14) 0.3386(2) 0.0817(12) Uani 1 1 d . . . . .
H44A H 0.776505 0.940020 0.388061 0.123 Uiso 1 1 calc R U . . .
H44B H 0.711337 0.960395 0.313909 0.123 Uiso 1 1 calc R U . . .
H44C H 0.790058 0.922302 0.317303 0.123 Uiso 1 1 calc R U . . .
C45 C 0.6089(2) 0.91977(10) 0.07230(17) 0.0574(9) Uani 1 1 d . . . . .
C46 C 0.5374(3) 0.91058(13) 0.0010(2) 0.0839(13) Uani 1 1 d . . . . .
H46A H 0.545783 0.933545 -0.033038 0.126 Uiso 1 1 calc R U . . .
H46B H 0.476476 0.914863 0.003879 0.126 Uiso 1 1 calc R U . . .
H46C H 0.543637 0.877377 -0.013892 0.126 Uiso 1 1 calc R U . . .
C47 C 0.7044(3) 0.90792(15) 0.0723(2) 0.0905(13) Uani 1 1 d . . . . .
H47A H 0.718645 0.928760 0.038391 0.136 Uiso 1 1 calc R U . . .
H47B H 0.706823 0.873862 0.059299 0.136 Uiso 1 1 calc R U . . .
H47C H 0.749131 0.913540 0.119247 0.136 Uiso 1 1 calc R U . . .
C48 C 0.6056(3) 0.97464(10) 0.08808(19) 0.0714(10) Uani 1 1 d . . . . .
H48A H 0.616688 0.993559 0.050977 0.107 Uiso 1 1 calc R U . . .
H48B H 0.652682 0.982190 0.133285 0.107 Uiso 1 1 calc R U . . .
H48C H 0.545433 0.982839 0.089928 0.107 Uiso 1 1 calc R U . . .
C49 C 0.33680(18) 0.68718(8) 0.19672(14) 0.0386(6) Uani 1 1 d . . . . .
C50 C 0.34232(18) 0.69156(8) 0.26687(14) 0.0381(6) Uani 1 1 d . . . . .
C51 C 0.31177(19) 0.65302(8) 0.29893(14) 0.0420(6) Uani 1 1 d . . . . .
C52 C 0.2763(2) 0.61254(8) 0.25824(15) 0.0465(7) Uani 1 1 d . . . . .
H52 H 0.256010 0.586316 0.279400 0.056 Uiso 1 1 calc R U . . .
C53 C 0.2686(2) 0.60799(8) 0.18781(15) 0.0447(7) Uani 1 1 d . . . . .
C54 C 0.29916(19) 0.64626(8) 0.15772(15) 0.0427(6) Uani 1 1 d . . . . .
H54 H 0.294312 0.644474 0.109869 0.051 Uiso 1 1 calc R U . . .
C55 C 0.3176(2) 0.65661(9) 0.37614(15) 0.0481(7) Uani 1 1 d . . . . .
C56 C 0.2849(3) 0.61000(10) 0.40090(17) 0.0612(9) Uani 1 1 d . . . . .
H56A H 0.289992 0.613527 0.450101 0.092 Uiso 1 1 calc R U . . .
H56B H 0.322680 0.582718 0.396347 0.092 Uiso 1 1 calc R U . . .
H56C H 0.221089 0.603924 0.372086 0.092 Uiso 1 1 calc R U . . .
C57 C 0.4167(2) 0.66472(12) 0.42364(17) 0.0602(8) Uani 1 1 d . . . . .
H57A H 0.419910 0.666613 0.472601 0.090 Uiso 1 1 calc R U . . .
H57B H 0.439261 0.695073 0.410539 0.090 Uiso 1 1 calc R U . . .
H57C H 0.454419 0.637669 0.418206 0.090 Uiso 1 1 calc R U . . .
C58 C 0.2583(2) 0.69811(10) 0.38587(16) 0.0538(8) Uani 1 1 d . . . . .
H58A H 0.264011 0.700225 0.435361 0.081 Uiso 1 1 calc R U . . .
H58B H 0.194435 0.692057 0.357180 0.081 Uiso 1 1 calc R U . . .
H58C H 0.278410 0.728668 0.371327 0.081 Uiso 1 1 calc R U . . .
C59 C 0.2293(2) 0.56151(9) 0.14632(16) 0.0525(8) Uani 1 1 d . . . . .
C60 C 0.2320(4) 0.56259(12) 0.0730(2) 0.0966(15) Uani 1 1 d . . . . .
H60A H 0.212095 0.531151 0.050440 0.145 Uiso 1 1 calc R U . . .
H60B H 0.294395 0.569250 0.074896 0.145 Uiso 1 1 calc R U . . .
H60C H 0.191116 0.588092 0.046012 0.145 Uiso 1 1 calc R U . . .
C61 C 0.1354(3) 0.55172(16) 0.1489(3) 0.1110(19) Uani 1 1 d . . . . .
H61A H 0.117293 0.518427 0.133495 0.166 Uiso 1 1 calc R U . . .
H61B H 0.091642 0.574460 0.117900 0.166 Uiso 1 1 calc R U . . .
H61C H 0.136460 0.555926 0.197086 0.166 Uiso 1 1 calc R U . . .
C62 C 0.2929(4) 0.51878(12) 0.1834(2) 0.0921(13) Uani 1 1 d . . . . .
H62A H 0.265492 0.488034 0.162188 0.138 Uiso 1 1 calc R U . . .
H62B H 0.300960 0.518731 0.233365 0.138 Uiso 1 1 calc R U . . .
H62C H 0.352450 0.522706 0.177801 0.138 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0051 0.0024 '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 0.0095 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0160 0.0087 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3440 0.7072 '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
O3 V1 O4 111.22(9) . .
O3 V1 O1 103.55(9) . .
O4 V1 O1 91.35(8) . .
O3 V1 O2 103.21(10) . .
O4 V1 O2 92.89(8) . .
O1 V1 O2 149.23(8) . .
O3 V1 C1 98.15(10) . .
O4 V1 C1 150.60(9) . .
O1 V1 C1 80.10(8) . .
O2 V1 C1 81.36(8) . .
C5 O1 V1 133.61(18) . .
C1 N1 C23 126.4(2) . .
C1 N1 C2 112.13(18) . .
C23 N1 C2 120.68(19) . .
N2 C1 N1 108.6(2) . .
N2 C1 V1 123.88(17) . .
N1 C1 V1 127.33(16) . .
O7 V2 O4 111.68(9) . .
O7 V2 O5 103.21(8) . .
O4 V2 O5 91.03(8) . .
O7 V2 O6 102.80(9) . .
O4 V2 O6 93.17(8) . .
O5 V2 O6 149.93(8) . .
O7 V2 C32 98.54(9) . .
O4 V2 C32 149.75(9) . .
O5 V2 C32 80.35(9) . .
O6 V2 C32 81.13(8) . .
C18 O2 V1 142.35(15) . .
C1 N2 C4 126.3(2) . .
C1 N2 C3 112.40(19) . .
C4 N2 C3 121.29(19) . .
N1 C2 C3 102.44(19) . .
N1 C2 H2A 111.3 . .
C3 C2 H2A 111.3 . .
N1 C2 H2AB 111.3 . .
C3 C2 H2AB 111.3 . .
H2A C2 H2AB 109.2 . .
C32 N3 C49 126.7(2) . .
C32 N3 C33 112.44(19) . .
C49 N3 C33 120.1(2) . .
N2 C3 C2 103.03(18) . .
N2 C3 H3A 111.2 . .
C2 C3 H3A 111.2 . .
N2 C3 H3AB 111.2 . .
C2 C3 H3AB 111.2 . .
H3A C3 H3AB 109.1 . .
V2 O4 V1 171.25(11) . .
C32 N4 C35 126.3(2) . .
C32 N4 C34 112.1(2) . .
C35 N4 C34 121.6(2) . .
C5 C4 C9 120.7(2) . .
C5 C4 N2 119.4(2) . .
C9 C4 N2 119.8(3) . .
C36 O5 V2 132.71(18) . .
O1 C5 C4 119.6(2) . .
O1 C5 C6 119.7(3) . .
C4 C5 C6 120.7(2) . .
C50 O6 V2 142.03(15) . .
C7 C6 C5 116.0(3) . .
C7 C6 C10 122.6(2) . .
C5 C6 C10 121.3(2) . .
C8 C7 C6 124.4(2) . .
C8 C7 H7 117.8 . .
C6 C7 H7 117.8 . .
C7 C8 C9 118.1(2) . .
C7 C8 C14 122.0(2) . .
C9 C8 C14 119.9(3) . .
C4 C9 C8 120.0(3) . .
C4 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C6 C10 C11 109.4(3) . .
C6 C10 C13 111.6(3) . .
C11 C10 C13 108.4(2) . .
C6 C10 C12 110.9(2) . .
C11 C10 C12 109.5(3) . .
C13 C10 C12 107.1(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C17 C14 C15 110.1(3) . .
C17 C14 C8 108.3(3) . .
C15 C14 C8 114.0(3) . .
C16A C14 C8 121.0(7) . .
C16A C14 C17A 107.5(4) . .
C8 C14 C17A 109.8(4) . .
C17 C14 C16 107.2(2) . .
C15 C14 C16 107.2(2) . .
C8 C14 C16 109.8(3) . .
C16A C14 C15A 106.8(4) . .
C8 C14 C15A 105.8(4) . .
C17A C14 C15A 104.8(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C15A H15D 109.5 . .
C14 C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C14 C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
C14 C16A H16D 109.5 . .
C14 C16A H16E 109.5 . .
H16D C16A H16E 109.5 . .
C14 C16A H16F 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
C14 C17A H17D 109.5 . .
C14 C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C14 C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
O2 C18 C23 120.0(2) . .
O2 C18 C19 120.4(2) . .
C23 C18 C19 119.6(2) . .
C20 C19 C18 117.5(2) . .
C20 C19 C24 121.9(2) . .
C18 C19 C24 120.6(2) . .
C21 C20 C19 123.6(2) . .
C21 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
C20 C21 C22 118.1(2) . .
C20 C21 C28 123.3(2) . .
C22 C21 C28 118.6(2) . .
C23 C22 C21 120.3(2) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C18 121.0(2) . .
C22 C23 N1 119.5(2) . .
C18 C23 N1 119.5(2) . .
C26 C24 C25 110.4(3) . .
C26 C24 C27 107.8(2) . .
C25 C24 C27 107.2(3) . .
C26 C24 C19 109.4(2) . .
C25 C24 C19 110.7(2) . .
C27 C24 C19 111.2(2) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C30 C28 C29 110.1(3) . .
C30 C28 C21 111.0(2) . .
C29 C28 C21 111.1(2) . .
C30 C28 C31 109.5(3) . .
C29 C28 C31 106.4(2) . .
C21 C28 C31 108.6(2) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N3 C32 N4 109.0(2) . .
N3 C32 V2 127.10(16) . .
N4 C32 V2 123.71(19) . .
N3 C33 C34 101.8(2) . .
N3 C33 H33A 111.4 . .
C34 C33 H33A 111.4 . .
N3 C33 H33B 111.4 . .
C34 C33 H33B 111.4 . .
H33A C33 H33B 109.3 . .
N4 C34 C33 103.41(19) . .
N4 C34 H34A 111.1 . .
C33 C34 H34A 111.1 . .
N4 C34 H34B 111.1 . .
C33 C34 H34B 111.1 . .
H34A C34 H34B 109.0 . .
C36 C35 C40 121.0(2) . .
C36 C35 N4 119.5(2) . .
C40 C35 N4 119.6(3) . .
O5 C36 C35 120.2(2) . .
O5 C36 C37 119.6(3) . .
C35 C36 C37 120.2(2) . .
C38 C37 C36 116.9(3) . .
C38 C37 C41 122.2(3) . .
C36 C37 C41 120.8(2) . .
C39 C38 C37 123.6(3) . .
C39 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
C38 C39 C40 118.5(2) . .
C38 C39 C45 119.7(3) . .
C40 C39 C45 121.8(3) . .
C39 C40 C35 119.7(3) . .
C39 C40 H40 120.1 . .
C35 C40 H40 120.1 . .
C42 C41 C37 109.1(3) . .
C42 C41 C44 108.0(3) . .
C37 C41 C44 111.6(3) . .
C42 C41 C43 109.8(3) . .
C37 C41 C43 111.0(3) . .
C44 C41 C43 107.3(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C47 111.2(3) . .
C46 C45 C39 112.0(3) . .
C47 C45 C39 108.6(3) . .
C46 C45 C48 107.2(3) . .
C47 C45 C48 108.1(3) . .
C39 C45 C48 109.7(2) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C54 C49 C50 121.0(2) . .
C54 C49 N3 119.8(2) . .
C50 C49 N3 119.2(2) . .
O6 C50 C49 119.6(2) . .
O6 C50 C51 120.9(2) . .
C49 C50 C51 119.4(2) . .
C52 C51 C50 117.4(2) . .
C52 C51 C55 122.0(2) . .
C50 C51 C55 120.6(2) . .
C51 C52 C53 123.9(2) . .
C51 C52 H52 118.1 . .
C53 C52 H52 118.1 . .
C54 C53 C52 117.5(2) . .
C54 C53 C59 121.7(2) . .
C52 C53 C59 120.7(2) . .
C53 C54 C49 120.7(2) . .
C53 C54 H54 119.7 . .
C49 C54 H54 119.7 . .
C58 C55 C57 109.6(2) . .
C58 C55 C56 107.5(2) . .
C57 C55 C56 107.2(2) . .
C58 C55 C51 110.7(2) . .
C57 C55 C51 110.0(2) . .
C56 C55 C51 111.8(2) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C60 C59 C61 113.5(4) . .
C60 C59 C53 112.5(2) . .
C61 C59 C53 109.7(2) . .
C60 C59 C62 105.2(3) . .
C61 C59 C62 108.3(3) . .
C53 C59 C62 107.3(3) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O3 1.5885(18) .
V1 O4 1.7939(19) .
V1 O1 1.8423(17) .
V1 O2 1.8457(17) .
V1 C1 2.128(2) .
O1 C5 1.351(3) .
N1 C1 1.347(3) .
N1 C23 1.417(3) .
N1 C2 1.477(3) .
C1 N2 1.343(3) .
V2 O7 1.5930(18) .
V2 O4 1.7921(19) .
V2 O5 1.8487(17) .
V2 O6 1.8498(17) .
V2 C32 2.132(3) .
O2 C18 1.340(3) .
N2 C4 1.410(3) .
N2 C3 1.466(3) .
C2 C3 1.518(3) .
C2 H2A 0.9900 .
C2 H2AB 0.9900 .
N3 C32 1.335(3) .
N3 C49 1.421(3) .
N3 C33 1.488(3) .
C3 H3A 0.9900 .
C3 H3AB 0.9900 .
N4 C32 1.348(3) .
N4 C35 1.412(3) .
N4 C34 1.462(4) .
C4 C5 1.391(4) .
C4 C9 1.395(3) .
O5 C36 1.350(3) .
C5 C6 1.413(3) .
O6 C50 1.337(3) .
C6 C7 1.403(4) .
C6 C10 1.519(4) .
C7 C8 1.373(4) .
C7 H7 0.9500 .
C8 C9 1.395(4) .
C8 C14 1.544(4) .
C9 H9 0.9500 .
C10 C11 1.540(4) .
C10 C13 1.547(4) .
C10 C12 1.557(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C17 1.518(4) .
C14 C15 1.519(4) .
C14 C16A 1.525(5) .
C14 C17A 1.546(4) .
C14 C16 1.547(4) .
C14 C15A 1.555(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18 C23 1.402(3) .
C18 C19 1.411(3) .
C19 C20 1.396(4) .
C19 C24 1.542(4) .
C20 C21 1.384(4) .
C20 H20 0.9500 .
C21 C22 1.395(3) .
C21 C28 1.536(3) .
C22 C23 1.389(3) .
C22 H22 0.9500 .
C24 C26 1.531(4) .
C24 C25 1.533(5) .
C24 C27 1.541(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.489(5) .
C28 C29 1.533(4) .
C28 C31 1.540(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 C34 1.524(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.388(4) .
C35 C40 1.401(3) .
C36 C37 1.415(4) .
C37 C38 1.394(4) .
C37 C41 1.541(5) .
C38 C39 1.384(5) .
C38 H38 0.9500 .
C39 C40 1.389(4) .
C39 C45 1.542(4) .
C40 H40 0.9500 .
C41 C42 1.537(5) .
C41 C44 1.544(4) .
C41 C43 1.549(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.513(5) .
C45 C47 1.528(5) .
C45 C48 1.551(4) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C54 1.387(4) .
C49 C50 1.403(4) .
C50 C51 1.413(3) .
C51 C52 1.386(4) .
C51 C55 1.543(4) .
C52 C53 1.400(4) .
C52 H52 0.9500 .
C53 C54 1.385(3) .
C53 C59 1.540(4) .
C54 H54 0.9500 .
C55 C58 1.528(4) .
C55 C57 1.531(5) .
C55 C56 1.531(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.505(5) .
C59 C61 1.509(5) .
C59 C62 1.557(5) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
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
O3 V1 O1 C5 -47.8(2) . . . .
O4 V1 O1 C5 -160.0(2) . . . .
O2 V1 O1 C5 102.1(2) . . . .
C1 V1 O1 C5 48.3(2) . . . .
C23 N1 C1 N2 172.9(2) . . . .
C2 N1 C1 N2 3.2(3) . . . .
C23 N1 C1 V1 -11.9(4) . . . .
C2 N1 C1 V1 178.47(18) . . . .
O3 V1 O2 C18 114.3(3) . . . .
O4 V1 O2 C18 -133.2(3) . . . .
O1 V1 O2 C18 -35.6(4) . . . .
C1 V1 O2 C18 17.9(3) . . . .
N1 C1 N2 C4 -175.3(2) . . . .
V1 C1 N2 C4 9.3(3) . . . .
N1 C1 N2 C3 5.0(3) . . . .
V1 C1 N2 C3 -170.45(17) . . . .
C1 N1 C2 C3 -9.5(3) . . . .
C23 N1 C2 C3 -179.8(2) . . . .
C1 N2 C3 C2 -10.6(3) . . . .
C4 N2 C3 C2 169.6(2) . . . .
N1 C2 C3 N2 11.2(3) . . . .
C1 N2 C4 C5 13.0(4) . . . .
C3 N2 C4 C5 -167.3(2) . . . .
C1 N2 C4 C9 -170.5(2) . . . .
C3 N2 C4 C9 9.2(3) . . . .
O7 V2 O5 C36 -48.1(2) . . . .
O4 V2 O5 C36 -160.7(2) . . . .
O6 V2 O5 C36 101.1(3) . . . .
C32 V2 O5 C36 48.4(2) . . . .
V1 O1 C5 C4 -41.3(3) . . . .
V1 O1 C5 C6 141.7(2) . . . .
C9 C4 C5 O1 -178.3(2) . . . .
N2 C4 C5 O1 -1.8(3) . . . .
C9 C4 C5 C6 -1.3(4) . . . .
N2 C4 C5 C6 175.2(2) . . . .
O7 V2 O6 C50 117.9(3) . . . .
O4 V2 O6 C50 -129.0(3) . . . .
O5 V2 O6 C50 -31.4(4) . . . .
C32 V2 O6 C50 21.1(3) . . . .
O1 C5 C6 C7 178.2(2) . . . .
C4 C5 C6 C7 1.2(4) . . . .
O1 C5 C6 C10 -4.2(4) . . . .
C4 C5 C6 C10 178.8(2) . . . .
C5 C6 C7 C8 -1.4(4) . . . .
C10 C6 C7 C8 -178.9(3) . . . .
C6 C7 C8 C9 1.6(4) . . . .
C6 C7 C8 C14 -179.3(2) . . . .
C5 C4 C9 C8 1.5(4) . . . .
N2 C4 C9 C8 -175.0(2) . . . .
C7 C8 C9 C4 -1.5(4) . . . .
C14 C8 C9 C4 179.3(2) . . . .
C7 C6 C10 C11 113.6(3) . . . .
C5 C6 C10 C11 -63.8(3) . . . .
C7 C6 C10 C13 -6.3(4) . . . .
C5 C6 C10 C13 176.3(3) . . . .
C7 C6 C10 C12 -125.5(3) . . . .
C5 C6 C10 C12 57.0(3) . . . .
C7 C8 C14 C17 -85.3(4) . . . .
C9 C8 C14 C17 93.8(4) . . . .
C7 C8 C14 C15 151.8(3) . . . .
C9 C8 C14 C15 -29.1(4) . . . .
C7 C8 C14 C16A 1.1(6) . . . .
C9 C8 C14 C16A -179.8(5) . . . .
C7 C8 C14 C17A -125.1(5) . . . .
C9 C8 C14 C17A 54.1(5) . . . .
C7 C8 C14 C16 31.5(4) . . . .
C9 C8 C14 C16 -149.4(3) . . . .
C7 C8 C14 C15A 122.4(5) . . . .
C9 C8 C14 C15A -58.5(5) . . . .
V1 O2 C18 C23 -22.6(5) . . . .
V1 O2 C18 C19 159.7(2) . . . .
O2 C18 C19 C20 178.0(2) . . . .
C23 C18 C19 C20 0.4(4) . . . .
O2 C18 C19 C24 -1.1(4) . . . .
C23 C18 C19 C24 -178.7(2) . . . .
C18 C19 C20 C21 -1.2(4) . . . .
C24 C19 C20 C21 177.9(3) . . . .
C19 C20 C21 C22 0.1(4) . . . .
C19 C20 C21 C28 178.2(3) . . . .
C20 C21 C22 C23 1.8(4) . . . .
C28 C21 C22 C23 -176.3(2) . . . .
C21 C22 C23 C18 -2.7(4) . . . .
C21 C22 C23 N1 177.1(2) . . . .
O2 C18 C23 C22 -176.1(2) . . . .
C19 C18 C23 C22 1.5(4) . . . .
O2 C18 C23 N1 4.1(4) . . . .
C19 C18 C23 N1 -178.2(2) . . . .
C1 N1 C23 C22 -169.3(2) . . . .
C2 N1 C23 C22 -0.5(4) . . . .
C1 N1 C23 C18 10.4(4) . . . .
C2 N1 C23 C18 179.3(2) . . . .
C20 C19 C24 C26 -114.9(3) . . . .
C18 C19 C24 C26 64.1(3) . . . .
C20 C19 C24 C25 123.1(3) . . . .
C18 C19 C24 C25 -57.8(4) . . . .
C20 C19 C24 C27 4.1(4) . . . .
C18 C19 C24 C27 -176.9(3) . . . .
C20 C21 C28 C30 121.7(3) . . . .
C22 C21 C28 C30 -60.2(3) . . . .
C20 C21 C28 C29 -1.2(4) . . . .
C22 C21 C28 C29 176.9(3) . . . .
C20 C21 C28 C31 -117.8(3) . . . .
C22 C21 C28 C31 60.2(3) . . . .
C49 N3 C32 N4 171.8(2) . . . .
C33 N3 C32 N4 1.9(3) . . . .
C49 N3 C32 V2 -13.5(4) . . . .
C33 N3 C32 V2 176.57(18) . . . .
C35 N4 C32 N3 -175.2(2) . . . .
C34 N4 C32 N3 5.9(3) . . . .
C35 N4 C32 V2 9.9(4) . . . .
C34 N4 C32 V2 -169.01(18) . . . .
C32 N3 C33 C34 -8.2(3) . . . .
C49 N3 C33 C34 -178.9(2) . . . .
C32 N4 C34 C33 -10.7(3) . . . .
C35 N4 C34 C33 170.3(2) . . . .
N3 C33 C34 N4 10.6(3) . . . .
C32 N4 C35 C36 11.2(4) . . . .
C34 N4 C35 C36 -170.0(2) . . . .
C32 N4 C35 C40 -170.0(2) . . . .
C34 N4 C35 C40 8.8(4) . . . .
V2 O5 C36 C35 -42.9(3) . . . .
V2 O5 C36 C37 139.5(2) . . . .
C40 C35 C36 O5 -178.2(2) . . . .
N4 C35 C36 O5 0.6(4) . . . .
C40 C35 C36 C37 -0.5(4) . . . .
N4 C35 C36 C37 178.2(2) . . . .
O5 C36 C37 C38 177.4(2) . . . .
C35 C36 C37 C38 -0.3(4) . . . .
O5 C36 C37 C41 -6.1(4) . . . .
C35 C36 C37 C41 176.2(3) . . . .
C36 C37 C38 C39 0.8(4) . . . .
C41 C37 C38 C39 -175.6(3) . . . .
C37 C38 C39 C40 -0.4(4) . . . .
C37 C38 C39 C45 180.0(3) . . . .
C38 C39 C40 C35 -0.4(4) . . . .
C45 C39 C40 C35 179.1(3) . . . .
C36 C35 C40 C39 0.9(4) . . . .
N4 C35 C40 C39 -177.9(2) . . . .
C38 C37 C41 C42 115.0(3) . . . .
C36 C37 C41 C42 -61.3(3) . . . .
C38 C37 C41 C44 -4.2(4) . . . .
C36 C37 C41 C44 179.5(3) . . . .
C38 C37 C41 C43 -123.8(3) . . . .
C36 C37 C41 C43 59.9(4) . . . .
C38 C39 C45 C46 -168.2(3) . . . .
C40 C39 C45 C46 12.2(4) . . . .
C38 C39 C45 C47 68.6(4) . . . .
C40 C39 C45 C47 -111.0(4) . . . .
C38 C39 C45 C48 -49.3(4) . . . .
C40 C39 C45 C48 131.1(3) . . . .
C32 N3 C49 C54 -166.9(2) . . . .
C33 N3 C49 C54 2.3(4) . . . .
C32 N3 C49 C50 12.0(4) . . . .
C33 N3 C49 C50 -178.7(2) . . . .
V2 O6 C50 C49 -26.5(4) . . . .
V2 O6 C50 C51 155.3(2) . . . .
C54 C49 C50 O6 -176.2(2) . . . .
N3 C49 C50 O6 4.9(4) . . . .
C54 C49 C50 C51 2.1(4) . . . .
N3 C49 C50 C51 -176.9(2) . . . .
O6 C50 C51 C52 177.4(2) . . . .
C49 C50 C51 C52 -0.8(4) . . . .
O6 C50 C51 C55 -2.3(4) . . . .
C49 C50 C51 C55 179.5(2) . . . .
C50 C51 C52 C53 -0.5(4) . . . .
C55 C51 C52 C53 179.1(3) . . . .
C51 C52 C53 C54 0.6(4) . . . .
C51 C52 C53 C59 179.3(3) . . . .
C52 C53 C54 C49 0.7(4) . . . .
C59 C53 C54 C49 -178.1(3) . . . .
C50 C49 C54 C53 -2.0(4) . . . .
N3 C49 C54 C53 177.0(2) . . . .
C52 C51 C55 C58 -116.8(3) . . . .
C50 C51 C55 C58 62.8(3) . . . .
C52 C51 C55 C57 121.9(3) . . . .
C50 C51 C55 C57 -58.5(3) . . . .
C52 C51 C55 C56 3.0(4) . . . .
C50 C51 C55 C56 -177.4(3) . . . .
C54 C53 C59 C60 2.1(4) . . . .
C52 C53 C59 C60 -176.6(3) . . . .
C54 C53 C59 C61 -125.2(4) . . . .
C52 C53 C59 C61 56.1(4) . . . .
C54 C53 C59 C62 117.4(3) . . . .
C52 C53 C59 C62 -61.4(4) . . . .
