#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320061.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_4320061
loop_
_publ_author_name
'Hyungphil Chun'
'Claudio Nazari Verani'
'Phalguni Chaudhuri'
'Eberhard Bothe'
'Eckhard Bill'
'Thomas Weyhermüller'
'Karl Wieghardt'
_publ_section_title
;
 Molecular and Electronic Structure of Octahedral o-Aminophenolato and
 o-Iminobenzosemiquinonato Complexes of V(V), Cr(III), Fe(III), and
 Co(III). Experimental Determination of Oxidation Levels of Ligands and
 Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4157
_journal_page_last               4166
_journal_paper_doi               10.1021/ic010106a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C60 H76 N3 O3 V'
_chemical_formula_weight         938.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.41(2)
_cell_angle_beta                 97.10(2)
_cell_angle_gamma                112.67(2)
_cell_formula_units_Z            4
_cell_length_a                   15.165(2)
_cell_length_b                   18.128(2)
_cell_length_c                   21.961(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    100(2)
_cell_volume                     5490.2(15)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens ShelXTL'
_computing_publication_material  'Siemens ShelXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Siemens SMART CCD-Detector'
_diffrn_measurement_method       'ω-scan, 0.3 deg./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43486
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   'SADABS, G.M. Sheldrick 1994'
_exptl_crystal_colour            'dark purple red'
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.004
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         18727
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.152
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_obs          0.0517
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_obs         0.1180
_reflns_number_observed          11630
_reflns_number_total             18784
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010106a_4.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5490.2(12)
_cod_database_code               4320061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
V1 V 0.67047(3) 0.28821(3) 0.45506(2) 0.02420(13) Uani 1 d . .
O1 O 0.69358(12) 0.20276(11) 0.48906(9) 0.0269(4) Uani 1 d . .
N1 N 0.8315(2) 0.33869(13) 0.47085(11) 0.0270(6) Uani 1 d . .
H1 H 0.8512(2) 0.36450(13) 0.51103(11) 0.032 Uiso 1 calc R .
O2 O 0.67718(13) 0.23694(10) 0.37774(9) 0.0269(4) Uani 1 d . .
N2 N 0.6454(2) 0.35859(13) 0.39457(11) 0.0261(5) Uani 1 d . .
O3 O 0.69809(13) 0.35728(11) 0.53089(9) 0.0288(5) Uani 1 d . .
N3 N 0.5406(2) 0.25475(13) 0.47521(10) 0.0247(5) Uani 1 d . .
C1 C 0.8540(2) 0.2665(2) 0.47115(13) 0.0264(7) Uani 1 d . .
C2 C 0.7780(2) 0.1972(2) 0.48151(13) 0.0261(7) Uani 1 d . .
C3 C 0.7913(2) 0.1241(2) 0.48414(13) 0.0270(7) Uani 1 d . .
C4 C 0.8817(2) 0.1269(2) 0.47469(13) 0.0303(7) Uani 1 d . .
H4 H 0.8920(2) 0.0785(2) 0.47554(13) 0.036 Uiso 1 calc R .
C5 C 0.9581(2) 0.1960(2) 0.46405(13) 0.0300(7) Uani 1 d . .
C6 C 0.9430(2) 0.2667(2) 0.46290(13) 0.0303(7) Uani 1 d . .
H6 H 0.9937(2) 0.3151(2) 0.45646(13) 0.036 Uiso 1 calc R .
C7 C 0.8749(2) 0.3991(2) 0.43119(14) 0.0273(7) Uani 1 d . .
C8 C 0.8969(2) 0.4793(2) 0.45153(14) 0.0313(7) Uani 1 d . .
H8 H 0.8924(2) 0.4944(2) 0.49284(14) 0.038 Uiso 1 calc R .
C9 C 0.9254(2) 0.5370(2) 0.4112(2) 0.0380(8) Uani 1 d . .
H9 H 0.9390(2) 0.5916(2) 0.4246(2) 0.046 Uiso 1 calc R .
C10 C 0.9341(2) 0.5153(2) 0.3512(2) 0.0408(8) Uani 1 d . .
H10 H 0.9524(2) 0.5547(2) 0.3233(2) 0.049 Uiso 1 calc R .
C11 C 0.9160(2) 0.4360(2) 0.3323(2) 0.0383(8) Uani 1 d . .
H11 H 0.9239(2) 0.4214(2) 0.2917(2) 0.046 Uiso 1 calc R .
C12 C 0.8863(2) 0.3776(2) 0.37204(14) 0.0323(7) Uani 1 d . .
H12 H 0.8740(2) 0.3232(2) 0.35874(14) 0.039 Uiso 1 calc R .
C13 C 0.7081(2) 0.0455(2) 0.49357(14) 0.0331(7) Uani 1 d . .
C14 C 0.7425(2) -0.0237(2) 0.5017(2) 0.0402(8) Uani 1 d . .
H14A H 0.7702(2) -0.0328(2) 0.4654(2) 0.060 Uiso 1 calc R .
H14B H 0.6874(2) -0.0729(2) 0.5062(2) 0.060 Uiso 1 calc R .
H14C H 0.7918(2) -0.0093(2) 0.5387(2) 0.060 Uiso 1 calc R .
C15 C 0.6656(2) 0.0572(2) 0.55134(15) 0.0394(8) Uani 1 d . .
H15A H 0.7164(2) 0.0736(2) 0.58764(15) 0.059 Uiso 1 calc R .
H15B H 0.6133(2) 0.0065(2) 0.55659(15) 0.059 Uiso 1 calc R .
H15C H 0.6400(2) 0.0989(2) 0.54676(15) 0.059 Uiso 1 calc R .
C16 C 0.6290(2) 0.0198(2) 0.4367(2) 0.0456(9) Uani 1 d . .
H16A H 0.6564(2) 0.0123(2) 0.3998(2) 0.068 Uiso 1 calc R .
H16B H 0.6033(2) 0.0615(2) 0.4320(2) 0.068 Uiso 1 calc R .
H16C H 0.5766(2) -0.0310(2) 0.4418(2) 0.068 Uiso 1 calc R .
C17 C 1.0537(2) 0.1919(2) 0.4513(2) 0.0377(8) Uani 1 d . .
C18 C 1.1358(2) 0.2729(2) 0.4620(2) 0.0701(13) Uani 1 d . .
H18A H 1.1438(2) 0.2964(2) 0.5047(2) 0.105 Uiso 1 calc R .
H18B H 1.1219(2) 0.3081(2) 0.4336(2) 0.105 Uiso 1 calc R .
H18C H 1.1955(2) 0.2672(2) 0.4547(2) 0.105 Uiso 1 calc R .
C19 C 1.0834(3) 0.1402(3) 0.4953(3) 0.115(2) Uani 1 d . .
H19A H 1.0946(3) 0.1649(3) 0.5380(3) 0.173 Uiso 1 calc R .
H19B H 1.1430(3) 0.1363(3) 0.4856(3) 0.173 Uiso 1 calc R .
H19C H 1.0317(3) 0.0862(3) 0.4905(3) 0.173 Uiso 1 calc R .
C20 C 1.0374(3) 0.1525(4) 0.3870(2) 0.120(2) Uani 1 d . .
H20A H 0.9831(3) 0.0998(4) 0.3821(2) 0.180 Uiso 1 calc R .
H20B H 1.0959(3) 0.1454(4) 0.3789(2) 0.180 Uiso 1 calc R .
H20C H 1.0223(3) 0.1863(4) 0.3577(2) 0.180 Uiso 1 calc R .
C21 C 0.6533(2) 0.3404(2) 0.33411(13) 0.0277(7) Uani 1 d . .
C22 C 0.6711(2) 0.2703(2) 0.32615(13) 0.0274(7) Uani 1 d . .
C23 C 0.6824(2) 0.2401(2) 0.26767(14) 0.0311(7) Uani 1 d . .
C24 C 0.6743(2) 0.2845(2) 0.21989(14) 0.0364(8) Uani 1 d . .
H24 H 0.6806(2) 0.2659(2) 0.17997(14) 0.044 Uiso 1 calc R .
C25 C 0.6573(2) 0.3556(2) 0.22623(14) 0.0359(8) Uani 1 d . .
C26 C 0.6473(2) 0.3837(2) 0.28395(14) 0.0328(7) Uani 1 d . .
H26 H 0.6365(2) 0.4318(2) 0.28953(14) 0.039 Uiso 1 calc R .
C27 C 0.6095(2) 0.4195(2) 0.40708(13) 0.0287(7) Uani 1 d . .
C28 C 0.6594(2) 0.4824(2) 0.45385(15) 0.0371(8) Uani 1 d . .
H28 H 0.7189(2) 0.4862(2) 0.47659(15) 0.045 Uiso 1 calc R .
C29 C 0.6224(3) 0.5395(2) 0.4673(2) 0.0482(9) Uani 1 d . .
H29 H 0.6571(3) 0.5824(2) 0.4993(2) 0.058 Uiso 1 calc R .
C30 C 0.5361(3) 0.5346(2) 0.4350(2) 0.0488(9) Uani 1 d . .
H30 H 0.5109(3) 0.5736(2) 0.4448(2) 0.059 Uiso 1 calc R .
C31 C 0.4865(2) 0.4721(2) 0.3880(2) 0.0425(8) Uani 1 d . .
H31 H 0.4275(2) 0.4689(2) 0.3651(2) 0.051 Uiso 1 calc R .
C32 C 0.5220(2) 0.4143(2) 0.37428(14) 0.0347(7) Uani 1 d . .
H32 H 0.4869(2) 0.3712(2) 0.34256(14) 0.042 Uiso 1 calc R .
C33 C 0.6980(2) 0.1618(2) 0.25873(14) 0.0355(7) Uani 1 d . .
C34 C 0.7912(2) 0.1685(2) 0.29964(14) 0.0367(8) Uani 1 d . .
H34A H 0.7999(2) 0.1179(2) 0.29325(14) 0.055 Uiso 1 calc R .
H34B H 0.7865(2) 0.1793(2) 0.34312(14) 0.055 Uiso 1 calc R .
H34C H 0.8467(2) 0.2126(2) 0.28864(14) 0.055 Uiso 1 calc R .
C35 C 0.7052(3) 0.1398(2) 0.19134(15) 0.0505(9) Uani 1 d . .
H35A H 0.7151(3) 0.0895(2) 0.18783(15) 0.076 Uiso 1 calc R .
H35B H 0.7598(3) 0.1830(2) 0.17863(15) 0.076 Uiso 1 calc R .
H35C H 0.6451(3) 0.1328(2) 0.16460(15) 0.076 Uiso 1 calc R .
C36 C 0.6115(2) 0.0932(2) 0.2766(2) 0.0479(9) Uani 1 d . .
H36A H 0.6205(2) 0.0427(2) 0.2711(2) 0.072 Uiso 1 calc R .
H36B H 0.5520(2) 0.0882(2) 0.2502(2) 0.072 Uiso 1 calc R .
H36C H 0.6066(2) 0.1050(2) 0.3199(2) 0.072 Uiso 1 calc R .
C37 C 0.6441(3) 0.3990(2) 0.1697(2) 0.0508(9) Uani 1 d . .
C38 C 0.6906(3) 0.3787(2) 0.11674(15) 0.0483(9) Uani 1 d . .
H38A H 0.6626(3) 0.3203(2) 0.10508(15) 0.072 Uiso 1 calc R .
H38B H 0.7605(3) 0.3973(2) 0.13003(15) 0.072 Uiso 1 calc R .
H38C H 0.6783(3) 0.4055(2) 0.08114(15) 0.072 Uiso 1 calc R .
C39 C 0.6887(4) 0.4899(2) 0.1869(2) 0.089(2) Uani 1 d . .
H39A H 0.6597(4) 0.5041(2) 0.2209(2) 0.133 Uiso 1 calc R .
H39B H 0.6764(4) 0.5162(2) 0.1510(2) 0.133 Uiso 1 calc R .
H39C H 0.7587(4) 0.5080(2) 0.1999(2) 0.133 Uiso 1 calc R .
C40 C 0.5328(3) 0.3688(3) 0.1468(2) 0.0827(15) Uani 1 d . .
H40A H 0.5053(3) 0.3102(3) 0.1360(2) 0.124 Uiso 1 calc R .
H40B H 0.5216(3) 0.3946(3) 0.1103(2) 0.124 Uiso 1 calc R .
H40C H 0.5016(3) 0.3825(3) 0.1797(2) 0.124 Uiso 1 calc R .
C41 C 0.5367(2) 0.2816(2) 0.53504(13) 0.0256(6) Uani 1 d . .
C42 C 0.6270(2) 0.3395(2) 0.56497(13) 0.0268(7) Uani 1 d . .
C43 C 0.6382(2) 0.3737(2) 0.62607(13) 0.0294(7) Uani 1 d . .
C44 C 0.5561(2) 0.3475(2) 0.65414(14) 0.0337(7) Uani 1 d . .
H44 H 0.5619(2) 0.3696(2) 0.69551(14) 0.040 Uiso 1 calc R .
C45 C 0.4652(2) 0.2910(2) 0.62591(13) 0.0333(7) Uani 1 d . .
C46 C 0.4563(2) 0.2572(2) 0.56562(13) 0.0298(7) Uani 1 d . .
H46 H 0.3959(2) 0.2177(2) 0.54542(13) 0.036 Uiso 1 calc R .
C47 C 0.4562(2) 0.2167(2) 0.43032(13) 0.0254(7) Uani 1 d . .
C48 C 0.4495(2) 0.1518(2) 0.38996(13) 0.0326(7) Uani 1 d . .
H48 H 0.4987(2) 0.1314(2) 0.39495(13) 0.039 Uiso 1 calc R .
C49 C 0.3717(2) 0.1167(2) 0.3427(2) 0.0476(9) Uani 1 d . .
H49 H 0.3675(2) 0.0720(2) 0.3158(2) 0.057 Uiso 1 calc R .
C50 C 0.3006(2) 0.1459(2) 0.3344(2) 0.0547(10) Uani 1 d . .
H50 H 0.2472(2) 0.1217(2) 0.3019(2) 0.066 Uiso 1 calc R .
C51 C 0.3072(2) 0.2110(2) 0.37360(15) 0.0455(9) Uani 1 d . .
H51 H 0.2585(2) 0.2319(2) 0.36747(15) 0.055 Uiso 1 calc R .
C52 C 0.3838(2) 0.2463(2) 0.42174(13) 0.0325(7) Uani 1 d . .
H52 H 0.3870(2) 0.2905(2) 0.44878(13) 0.039 Uiso 1 calc R .
C53 C 0.7375(2) 0.4335(2) 0.65932(14) 0.0356(8) Uani 1 d . .
C54 C 0.7778(2) 0.5067(2) 0.6234(2) 0.0437(8) Uani 1 d . .
H54A H 0.7809(2) 0.4883(2) 0.5812(2) 0.066 Uiso 1 calc R .
H54B H 0.8429(2) 0.5424(2) 0.6441(2) 0.066 Uiso 1 calc R .
H54C H 0.7353(2) 0.5361(2) 0.6222(2) 0.066 Uiso 1 calc R .
C55 C 0.7338(2) 0.4646(2) 0.72476(15) 0.0464(9) Uani 1 d . .
H55A H 0.7987(2) 0.5025(2) 0.74408(15) 0.070 Uiso 1 calc R .
H55B H 0.7112(2) 0.4193(2) 0.74917(15) 0.070 Uiso 1 calc R .
H55C H 0.6893(2) 0.4921(2) 0.72300(15) 0.070 Uiso 1 calc R .
C56 C 0.8077(2) 0.3903(2) 0.6646(2) 0.0407(8) Uani 1 d . .
H56A H 0.8117(2) 0.3695(2) 0.6233(2) 0.061 Uiso 1 calc R .
H56B H 0.7839(2) 0.3455(2) 0.6894(2) 0.061 Uiso 1 calc R .
H56C H 0.8721(2) 0.4284(2) 0.6846(2) 0.061 Uiso 1 calc R .
C57 C 0.3769(2) 0.2668(2) 0.66018(14) 0.0418(9) Uani 1 d . .
C58 C 0.3584(5) 0.3373(5) 0.6859(4) 0.054(2) Uani 0.50 d P 1
H58A H 0.3017(5) 0.3179(5) 0.7069(4) 0.081 Uiso 0.50 calc PR 1
H58B H 0.3464(5) 0.3669(5) 0.6521(4) 0.081 Uiso 0.50 calc PR 1
H58C H 0.4151(5) 0.3730(5) 0.7154(4) 0.081 Uiso 0.50 calc PR 1
C59 C 0.3919(5) 0.2212(5) 0.7185(3) 0.052(2) Uani 0.50 d P 1
H59A H 0.4043(5) 0.1742(5) 0.7047(3) 0.077 Uiso 0.50 calc PR 1
H59B H 0.3334(5) 0.2036(5) 0.7378(3) 0.077 Uiso 0.50 calc PR 1
H59C H 0.4471(5) 0.2579(5) 0.7485(3) 0.077 Uiso 0.50 calc PR 1
C60 C 0.2793(5) 0.2058(6) 0.6205(4) 0.060(2) Uani 0.50 d P 1
H60A H 0.2888(5) 0.1590(6) 0.6029(4) 0.090 Uiso 0.50 calc PR 1
H60B H 0.2593(5) 0.2322(6) 0.5870(4) 0.090 Uiso 0.50 calc PR 1
H60C H 0.2290(5) 0.1883(6) 0.6468(4) 0.090 Uiso 0.50 calc PR 1
C258 C 0.4044(5) 0.3134(5) 0.7238(3) 0.048(2) Uani 0.50 d P 2
H25A H 0.4306(5) 0.3712(5) 0.7202(3) 0.072 Uiso 0.50 calc PR 2
H25B H 0.4535(5) 0.2999(5) 0.7484(3) 0.072 Uiso 0.50 calc PR 2
H25C H 0.3470(5) 0.2991(5) 0.7441(3) 0.072 Uiso 0.50 calc PR 2
C259 C 0.3381(7) 0.1822(5) 0.6605(5) 0.093(4) Uani 0.50 d P 2
H25D H 0.3220(7) 0.1560(5) 0.6179(5) 0.139 Uiso 0.50 calc PR 2
H25E H 0.2795(7) 0.1656(5) 0.6797(5) 0.139 Uiso 0.50 calc PR 2
H25F H 0.3861(7) 0.1665(5) 0.6840(5) 0.139 Uiso 0.50 calc PR 2
C260 C 0.3085(5) 0.3018(8) 0.6230(4) 0.089(4) Uani 0.50 d P 2
H26A H 0.3417(5) 0.3605(8) 0.6256(4) 0.134 Uiso 0.50 calc PR 2
H26B H 0.2488(5) 0.2881(8) 0.6408(4) 0.134 Uiso 0.50 calc PR 2
H26C H 0.2927(5) 0.2785(8) 0.5797(4) 0.134 Uiso 0.50 calc PR 2
V2 V 0.83681(4) 0.19673(3) 0.96388(2) 0.02914(14) Uani 1 d . .
O4 O 0.72226(13) 0.19150(11) 0.99304(9) 0.0305(5) Uani 1 d . .
N4 N 0.8565(2) 0.32582(13) 0.97031(11) 0.0272(6) Uani 1 d . .
H4A H 0.8840(2) 0.34676(13) 1.01109(11) 0.033 Uiso 1 calc R .
O5 O 0.76372(13) 0.17974(11) 0.88310(9) 0.0313(5) Uani 1 d . .
N5 N 0.9380(2) 0.20881(13) 0.90827(11) 0.0283(6) Uani 1 d . .
O6 O 0.92508(13) 0.23415(11) 1.03968(9) 0.0308(5) Uani 1 d . .
N6 N 0.8286(2) 0.09361(13) 0.98735(11) 0.0301(6) Uani 1 d . .
C61 C 0.7569(2) 0.3216(2) 0.96416(13) 0.0265(7) Uani 1 d . .
C62 C 0.6889(2) 0.2484(2) 0.97731(13) 0.0280(7) Uani 1 d . .
C63 C 0.5910(2) 0.2375(2) 0.97327(13) 0.0292(7) Uani 1 d . .
C64 C 0.5677(2) 0.3006(2) 0.95381(13) 0.0286(7) Uani 1 d . .
H64 H 0.5019(2) 0.2939(2) 0.95013(13) 0.034 Uiso 1 calc R .
C65 C 0.6344(2) 0.3731(2) 0.93938(13) 0.0273(7) Uani 1 d . .
C66 C 0.7308(2) 0.3829(2) 0.94575(12) 0.0282(7) Uani 1 d . .
H66 H 0.7788(2) 0.4318(2) 0.93745(12) 0.034 Uiso 1 calc R .
C67 C 0.9206(2) 0.3783(2) 0.93325(13) 0.0258(7) Uani 1 d . .
C68 C 1.0146(2) 0.4289(2) 0.95981(14) 0.0291(7) Uani 1 d . .
H68 H 1.0361(2) 0.4295(2) 1.00242(14) 0.035 Uiso 1 calc R .
C69 C 1.0770(2) 0.4783(2) 0.92418(14) 0.0298(7) Uani 1 d . .
H69 H 1.1409(2) 0.5134(2) 0.94253(14) 0.036 Uiso 1 calc R .
C70 C 1.0462(2) 0.4767(2) 0.86169(14) 0.0343(7) Uani 1 d . .
H70 H 1.0888(2) 0.5105(2) 0.83718(14) 0.041 Uiso 1 calc R .
C71 C 0.9531(2) 0.4256(2) 0.83536(14) 0.0342(7) Uani 1 d . .
H71 H 0.9322(2) 0.4240(2) 0.79252(14) 0.041 Uiso 1 calc R .
C72 C 0.8899(2) 0.3765(2) 0.87076(14) 0.0297(7) Uani 1 d . .
H72 H 0.8259(2) 0.3419(2) 0.85234(14) 0.036 Uiso 1 calc R .
C73 C 0.5130(2) 0.1592(2) 0.98704(14) 0.0325(7) Uani 1 d . .
C74 C 0.5416(2) 0.1397(2) 1.05194(15) 0.0413(8) Uani 1 d . .
H74A H 0.4912(2) 0.0896(2) 1.06023(15) 0.062 Uiso 1 calc R .
H74B H 0.5484(2) 0.1837(2) 1.08279(15) 0.062 Uiso 1 calc R .
H74C H 0.6032(2) 0.1335(2) 1.05415(15) 0.062 Uiso 1 calc R .
C75 C 0.4137(2) 0.1640(2) 0.9855(2) 0.0422(8) Uani 1 d . .
H75A H 0.3666(2) 0.1127(2) 0.9946(2) 0.063 Uiso 1 calc R .
H75B H 0.3922(2) 0.1752(2) 0.9445(2) 0.063 Uiso 1 calc R .
H75C H 0.4190(2) 0.2073(2) 1.0166(2) 0.063 Uiso 1 calc R .
C76 C 0.5014(2) 0.0901(2) 0.9387(2) 0.0472(9) Uani 1 d . .
H76A H 0.4516(2) 0.0400(2) 0.9475(2) 0.071 Uiso 1 calc R .
H76B H 0.5630(2) 0.0839(2) 0.9403(2) 0.071 Uiso 1 calc R .
H76C H 0.4822(2) 0.1021(2) 0.8975(2) 0.071 Uiso 1 calc R .
C77 C 0.6028(2) 0.4388(2) 0.91664(13) 0.0304(7) Uani 1 d . .
C78 C 0.4898(4) 0.4150(4) 0.9081(3) 0.0362(15) Uani 0.50 d P 1
H78A H 0.4567(4) 0.3656(4) 0.8794(3) 0.054 Uiso 0.50 calc PR 1
H78B H 0.4749(4) 0.4586(4) 0.8913(3) 0.054 Uiso 0.50 calc PR 1
H78C H 0.4677(4) 0.4063(4) 0.9481(3) 0.054 Uiso 0.50 calc PR 1
C79 C 0.6310(4) 0.4576(4) 0.8516(3) 0.0327(14) Uani 0.50 d P 1
H79A H 0.6007(4) 0.4083(4) 0.8225(3) 0.049 Uiso 0.50 calc PR 1
H79B H 0.7015(4) 0.4778(4) 0.8544(3) 0.049 Uiso 0.50 calc PR 1
H79C H 0.6085(4) 0.4983(4) 0.8371(3) 0.049 Uiso 0.50 calc PR 1
C80 C 0.6502(5) 0.5155(4) 0.9613(3) 0.040(2) Uani 0.50 d P 1
H80A H 0.6292(5) 0.5567(4) 0.9459(3) 0.060 Uiso 0.50 calc PR 1
H80B H 0.7208(5) 0.5348(4) 0.9647(3) 0.060 Uiso 0.50 calc PR 1
H80C H 0.6314(5) 0.5046(4) 1.0020(3) 0.060 Uiso 0.50 calc PR 1
C378 C 0.5320(5) 0.4015(4) 0.8582(3) 0.044(2) Uani 0.50 d P 2
H37A H 0.5643(5) 0.3854(4) 0.8271(3) 0.066 Uiso 0.50 calc PR 2
H37B H 0.5075(5) 0.4407(4) 0.8426(3) 0.066 Uiso 0.50 calc PR 2
H37C H 0.4779(5) 0.3540(4) 0.8666(3) 0.066 Uiso 0.50 calc PR 2
C379 C 0.6902(5) 0.5125(4) 0.9043(3) 0.039(2) Uani 0.50 d P 2
H37D H 0.7356(5) 0.5360(4) 0.9428(3) 0.058 Uiso 0.50 calc PR 2
H37E H 0.6676(5) 0.5526(4) 0.8883(3) 0.058 Uiso 0.50 calc PR 2
H37F H 0.7227(5) 0.4956(4) 0.8737(3) 0.058 Uiso 0.50 calc PR 2
C380 C 0.5574(5) 0.4652(4) 0.9671(3) 0.042(2) Uani 0.50 d P 2
H38D H 0.6062(5) 0.4890(4) 1.0042(3) 0.063 Uiso 0.50 calc PR 2
H38E H 0.5037(5) 0.4184(4) 0.9768(3) 0.063 Uiso 0.50 calc PR 2
H38F H 0.5332(5) 0.5051(4) 0.9528(3) 0.063 Uiso 0.50 calc PR 2
C81 C 0.9058(2) 0.2014(2) 0.84572(14) 0.0299(7) Uani 1 d . .
C82 C 0.8053(2) 0.1842(2) 0.83320(15) 0.0309(7) Uani 1 d . .
C83 C 0.7570(2) 0.1753(2) 0.77207(15) 0.0333(7) Uani 1 d . .
C84 C 0.8123(2) 0.1823(2) 0.72576(15) 0.0373(8) Uani 1 d . .
H84 H 0.7816(2) 0.1766(2) 0.68429(15) 0.045 Uiso 1 calc R .
C85 C 0.9125(2) 0.1978(2) 0.73650(15) 0.0354(8) Uani 1 d . .
C86 C 0.9580(2) 0.2069(2) 0.79626(14) 0.0305(7) Uani 1 d . .
H86 H 1.0249(2) 0.2170(2) 0.80423(14) 0.037 Uiso 1 calc R .
C87 C 1.0400(2) 0.2358(2) 0.92860(14) 0.0289(7) Uani 1 d . .
C88 C 1.0737(2) 0.1963(2) 0.97232(15) 0.0366(8) Uani 1 d . .
H88 H 1.0292(2) 0.1519(2) 0.98841(15) 0.044 Uiso 1 calc R .
C89 C 1.1723(2) 0.2219(2) 0.9924(2) 0.0445(9) Uani 1 d . .
H89 H 1.1950(2) 0.1943(2) 1.0218(2) 0.053 Uiso 1 calc R .
C90 C 1.2380(2) 0.2870(2) 0.9703(2) 0.0451(9) Uani 1 d . .
H90 H 1.3055(2) 0.3037(2) 0.9839(2) 0.054 Uiso 1 calc R .
C91 C 1.2046(2) 0.3278(2) 0.9278(2) 0.0408(8) Uani 1 d . .
H91 H 1.2493(2) 0.3733(2) 0.9128(2) 0.049 Uiso 1 calc R .
C92 C 1.1064(2) 0.3024(2) 0.90732(14) 0.0316(7) Uani 1 d . .
H92 H 1.0840(2) 0.3308(2) 0.87844(14) 0.038 Uiso 1 calc R .
C93 C 0.6486(2) 0.1598(2) 0.7593(2) 0.0419(8) Uani 1 d . .
C94 C 0.5902(2) 0.0810(2) 0.7842(2) 0.0555(10) Uani 1 d . .
H94A H 0.6128(2) 0.0850(2) 0.8285(2) 0.083 Uiso 1 calc R .
H94B H 0.5991(2) 0.0362(2) 0.7625(2) 0.083 Uiso 1 calc R .
H94C H 0.5214(2) 0.0716(2) 0.7775(2) 0.083 Uiso 1 calc R .
C95 C 0.6316(2) 0.2295(2) 0.7922(2) 0.0437(8) Uani 1 d . .
H95A H 0.6550(2) 0.2352(2) 0.8365(2) 0.066 Uiso 1 calc R .
H95B H 0.5623(2) 0.2180(2) 0.7855(2) 0.066 Uiso 1 calc R .
H95C H 0.6668(2) 0.2795(2) 0.7753(2) 0.066 Uiso 1 calc R .
C96 C 0.6117(2) 0.1516(2) 0.6902(2) 0.0564(10) Uani 1 d . .
H96A H 0.6482(2) 0.2014(2) 0.6734(2) 0.085 Uiso 1 calc R .
H96B H 0.5428(2) 0.1418(2) 0.6839(2) 0.085 Uiso 1 calc R .
H96C H 0.6205(2) 0.1064(2) 0.6690(2) 0.085 Uiso 1 calc R .
C97 C 0.9658(2) 0.2014(2) 0.6815(2) 0.0445(9) Uani 1 d . .
C98 C 0.9374(3) 0.1148(2) 0.6507(2) 0.0585(11) Uani 1 d . .
H98A H 0.8670(3) 0.0889(2) 0.6386(2) 0.088 Uiso 1 calc R .
H98B H 0.9587(3) 0.0840(2) 0.6800(2) 0.088 Uiso 1 calc R .
H98C H 0.9686(3) 0.1166(2) 0.6140(2) 0.088 Uiso 1 calc R .
C99 C 0.9367(2) 0.2496(2) 0.6328(2) 0.0442(8) Uani 1 d . .
H99A H 0.8663(2) 0.2254(2) 0.6199(2) 0.066 Uiso 1 calc R .
H99B H 0.9687(2) 0.2485(2) 0.5968(2) 0.066 Uiso 1 calc R .
H99C H 0.9565(2) 0.3055(2) 0.6508(2) 0.066 Uiso 1 calc R .
C100 C 1.0750(2) 0.2409(3) 0.7000(2) 0.0777(14) Uani 1 d . .
H10A H 1.1059(2) 0.2418(3) 0.6633(2) 0.117 Uiso 1 calc R .
H10B H 1.0959(2) 0.2103(3) 0.7296(2) 0.117 Uiso 1 calc R .
H10C H 1.0936(2) 0.2961(3) 0.7191(2) 0.117 Uiso 1 calc R .
C101 C 0.8651(2) 0.0972(2) 1.04940(14) 0.0298(7) Uani 1 d . .
C102 C 0.9201(2) 0.1770(2) 1.07728(14) 0.0305(7) Uani 1 d . .
C103 C 0.9672(2) 0.1926(2) 1.13891(14) 0.0328(7) Uani 1 d . .
C104 C 0.9514(2) 0.1255(2) 1.17077(15) 0.0369(8) Uani 1 d . .
H104 H 0.9809(2) 0.1344(2) 1.21281(15) 0.044 Uiso 1 calc R .
C105 C 0.8950(2) 0.0455(2) 1.14508(14) 0.0358(8) Uani 1 d . .
C106 C 0.8524(2) 0.0322(2) 1.08387(14) 0.0354(8) Uani 1 d . .
H106 H 0.8143(2) -0.0211(2) 1.06509(14) 0.043 Uiso 1 calc R .
C107 C 0.8071(2) 0.0240(2) 0.94557(14) 0.0323(7) Uani 1 d . .
C108 C 0.8708(3) -0.0149(2) 0.9454(2) 0.0448(9) Uani 1 d . .
H108 H 0.9272(3) 0.0025(2) 0.9758(2) 0.054 Uiso 1 calc R .
C109 C 0.8512(3) -0.0790(2) 0.9008(2) 0.0618(12) Uani 1 d . .
H109 H 0.8956(3) -0.1042(2) 0.8996(2) 0.074 Uiso 1 calc R .
C110 C 0.7672(4) -0.1065(2) 0.8578(2) 0.0766(14) Uani 1 d . .
H110 H 0.7536(4) -0.1510(2) 0.8278(2) 0.092 Uiso 1 calc R .
C111 C 0.7028(3) -0.0691(2) 0.8586(2) 0.0703(12) Uani 1 d . .
H111 H 0.6447(3) -0.0883(2) 0.8295(2) 0.084 Uiso 1 calc R .
C112 C 0.7240(3) -0.0037(2) 0.9021(2) 0.0491(9) Uani 1 d . .
H112 H 0.6806(3) 0.0227(2) 0.9021(2) 0.059 Uiso 1 calc R .
C113 C 1.0314(2) 0.2786(2) 1.1685(2) 0.0395(8) Uani 1 d . .
C114 C 1.1139(2) 0.3169(2) 1.1314(2) 0.0524(10) Uani 1 d . .
H11A H 1.1546(2) 0.3718(2) 1.1505(2) 0.079 Uiso 1 calc R .
H11B H 1.0866(2) 0.3185(2) 1.0889(2) 0.079 Uiso 1 calc R .
H11C H 1.1532(2) 0.2848(2) 1.1310(2) 0.079 Uiso 1 calc R .
C115 C 1.0762(3) 0.2806(2) 1.2355(2) 0.0539(10) Uani 1 d . .
H11D H 1.1165(3) 0.3364(2) 1.2527(2) 0.081 Uiso 1 calc R .
H11E H 1.1161(3) 0.2490(2) 1.2365(2) 0.081 Uiso 1 calc R .
H11F H 1.0245(3) 0.2576(2) 1.2602(2) 0.081 Uiso 1 calc R .
C116 C 0.9703(3) 0.3297(2) 1.1692(2) 0.0492(9) Uani 1 d . .
H11G H 1.0114(3) 0.3846(2) 1.1881(2) 0.074 Uiso 1 calc R .
H11H H 0.9179(3) 0.3057(2) 1.1932(2) 0.074 Uiso 1 calc R .
H11I H 0.9426(3) 0.3311(2) 1.1267(2) 0.074 Uiso 1 calc R .
C117 C 0.8859(2) -0.0237(2) 1.18439(14) 0.0511(10) Uani 1 d D .
C118 C 0.8184(5) -0.1058(2) 1.1531(3) 0.054(2) Uani 0.67 d PD 1
H11J H 0.8351(5) -0.1141(2) 1.1122(3) 0.080 Uiso 0.67 calc PR 1
H11K H 0.7516(5) -0.1097(2) 1.1485(3) 0.080 Uiso 0.67 calc PR 1
H11L H 0.8247(5) -0.1469(2) 1.1782(3) 0.080 Uiso 0.67 calc PR 1
C119 C 0.9896(3) -0.0281(3) 1.1968(3) 0.056(2) Uani 0.67 d PD 1
H11M H 1.0377(3) 0.0238(3) 1.2173(3) 0.085 Uiso 0.67 calc PR 1
H11N H 1.0079(3) -0.0405(3) 1.1574(3) 0.085 Uiso 0.67 calc PR 1
H11O H 0.9869(3) -0.0703(3) 1.2233(3) 0.085 Uiso 0.67 calc PR 1
C120 C 0.8612(5) -0.0100(4) 1.2472(2) 0.049(2) Uani 0.67 d PD 1
H12A H 0.9055(5) 0.0436(4) 1.2672(2) 0.073 Uiso 0.67 calc PR 1
H12B H 0.8676(5) -0.0509(4) 1.2725(2) 0.073 Uiso 0.67 calc PR 1
H12C H 0.7945(5) -0.0137(4) 1.2429(2) 0.073 Uiso 0.67 calc PR 1
C418 C 0.7730(4) -0.0576(8) 1.1858(7) 0.081(4) Uiso 0.33 d PD 2
H41A H 0.7581(4) -0.0188(8) 1.2109(7) 0.122 Uiso 0.33 calc PR 2
H41B H 0.7530(4) -0.1088(8) 1.2036(7) 0.122 Uiso 0.33 calc PR 2
H41C H 0.7381(4) -0.0664(8) 1.1436(7) 0.122 Uiso 0.33 calc PR 2
C419 C 0.8851(11) -0.0944(5) 1.1437(5) 0.059(4) Uani 0.33 d PD 2
H41D H 0.8596(11) -0.0924(5) 1.1009(5) 0.089 Uiso 0.33 calc PR 2
H41E H 0.8439(11) -0.1447(5) 1.1579(5) 0.089 Uiso 0.33 calc PR 2
H41F H 0.9512(11) -0.0919(5) 1.1461(5) 0.089 Uiso 0.33 calc PR 2
C420 C 0.9169(10) 0.0039(9) 1.2532(3) 0.064(5) Uani 0.33 d PD 2
H42A H 0.9067(10) 0.0532(9) 1.2630(3) 0.096 Uiso 0.33 calc PR 2
H42B H 0.9857(10) 0.0146(9) 1.2646(3) 0.096 Uiso 0.33 calc PR 2
H42C H 0.8785(10) -0.0383(9) 1.2764(3) 0.096 Uiso 0.33 calc PR 2
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
O1 V1 O2 84.58(8) . . ?
O1 V1 O3 97.62(8) . . ?
O2 V1 O3 164.97(8) . . ?
O1 V1 N3 94.45(9) . . ?
O2 V1 N3 114.16(9) . . ?
O3 V1 N3 80.58(9) . . ?
O1 V1 N2 161.91(9) . . ?
O2 V1 N2 77.38(9) . . ?
O3 V1 N2 100.16(9) . . ?
N3 V1 N2 91.74(9) . . ?
O1 V1 N1 79.27(8) . . ?
O2 V1 N1 86.40(8) . . ?
O3 V1 N1 79.45(8) . . ?
N3 V1 N1 158.04(9) . . ?
N2 V1 N1 100.70(9) . . ?
C2 O1 V1 116.5(2) . . ?
C7 N1 C1 119.8(2) . . ?
C7 N1 V1 113.9(2) . . ?
C1 N1 V1 103.4(2) . . ?
C22 O2 V1 120.5(2) . . ?
C21 N2 C27 117.6(2) . . ?
C21 N2 V1 116.3(2) . . ?
C27 N2 V1 125.7(2) . . ?
C42 O3 V1 115.9(2) . . ?
C41 N3 C47 122.1(2) . . ?
C41 N3 V1 114.4(2) . . ?
C47 N3 V1 122.8(2) . . ?
C6 C1 C2 122.1(2) . . ?
C6 C1 N1 123.6(2) . . ?
C2 C1 N1 114.3(2) . . ?
O1 C2 C1 117.9(2) . . ?
O1 C2 C3 122.4(2) . . ?
C1 C2 C3 119.7(2) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 C13 122.5(2) . . ?
C2 C3 C13 121.3(2) . . ?
C3 C4 C5 124.5(3) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C17 121.8(3) . . ?
C4 C5 C17 120.5(3) . . ?
C1 C6 C5 119.8(3) . . ?
C12 C7 C8 120.2(3) . . ?
C12 C7 N1 121.0(3) . . ?
C8 C7 N1 118.5(3) . . ?
C9 C8 C7 119.6(3) . . ?
C8 C9 C10 120.3(3) . . ?
C11 C10 C9 119.6(3) . . ?
C10 C11 C12 120.7(3) . . ?
C7 C12 C11 119.5(3) . . ?
C15 C13 C16 109.7(2) . . ?
C15 C13 C3 110.9(2) . . ?
C16 C13 C3 109.0(2) . . ?
C15 C13 C14 107.3(2) . . ?
C16 C13 C14 108.0(2) . . ?
C3 C13 C14 111.8(2) . . ?
C20 C17 C18 112.4(3) . . ?
C20 C17 C19 107.9(4) . . ?
C18 C17 C19 105.9(3) . . ?
C20 C17 C5 107.9(3) . . ?
C18 C17 C5 112.3(3) . . ?
C19 C17 C5 110.4(3) . . ?
N2 C21 C22 111.9(2) . . ?
N2 C21 C26 127.7(3) . . ?
C22 C21 C26 120.4(3) . . ?
O2 C22 C21 113.6(3) . . ?
O2 C22 C23 124.6(3) . . ?
C21 C22 C23 121.7(3) . . ?
C24 C23 C22 115.3(3) . . ?
C24 C23 C33 123.1(3) . . ?
C22 C23 C33 121.5(3) . . ?
C23 C24 C25 124.6(3) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C37 120.0(3) . . ?
C24 C25 C37 121.1(3) . . ?
C25 C26 C21 119.2(3) . . ?
C28 C27 C32 119.4(3) . . ?
C28 C27 N2 120.2(3) . . ?
C32 C27 N2 120.4(3) . . ?
C29 C28 C27 120.0(3) . . ?
C30 C29 C28 120.8(3) . . ?
C29 C30 C31 119.2(3) . . ?
C32 C31 C30 120.7(3) . . ?
C31 C32 C27 119.9(3) . . ?
C23 C33 C36 108.5(2) . . ?
C23 C33 C34 110.8(2) . . ?
C36 C33 C34 109.2(3) . . ?
C23 C33 C35 112.3(3) . . ?
C36 C33 C35 107.8(3) . . ?
C34 C33 C35 108.1(2) . . ?
C39 C37 C38 108.4(3) . . ?
C39 C37 C25 110.8(3) . . ?
C38 C37 C25 111.8(3) . . ?
C39 C37 C40 110.6(3) . . ?
C38 C37 C40 108.0(3) . . ?
C25 C37 C40 107.2(3) . . ?
N3 C41 C46 127.2(3) . . ?
N3 C41 C42 112.2(2) . . ?
C46 C41 C42 120.6(3) . . ?
O3 C42 C43 124.4(3) . . ?
O3 C42 C41 114.7(2) . . ?
C43 C42 C41 120.9(3) . . ?
C44 C43 C42 116.1(3) . . ?
C44 C43 C53 123.2(3) . . ?
C42 C43 C53 120.6(3) . . ?
C43 C44 C45 124.7(3) . . ?
C46 C45 C44 118.1(3) . . ?
C46 C45 C57 120.7(3) . . ?
C44 C45 C57 121.2(3) . . ?
C45 C46 C41 119.6(3) . . ?
C48 C47 C52 118.8(3) . . ?
C48 C47 N3 118.7(2) . . ?
C52 C47 N3 122.2(2) . . ?
C49 C48 C47 120.6(3) . . ?
C50 C49 C48 120.5(3) . . ?
C49 C50 C51 119.4(3) . . ?
C50 C51 C52 120.9(3) . . ?
C51 C52 C47 119.7(3) . . ?
C55 C53 C43 112.4(3) . . ?
C55 C53 C54 107.9(3) . . ?
C43 C53 C54 110.9(2) . . ?
C55 C53 C56 107.4(2) . . ?
C43 C53 C56 108.7(2) . . ?
C54 C53 C56 109.4(3) . . ?
C259 C57 C258 113.8(5) . . ?
C259 C57 C45 108.6(4) . . ?
C58 C57 C45 113.6(4) . . ?
C258 C57 C45 110.6(3) . . ?
C58 C57 C60 107.3(5) . . ?
C45 C57 C60 114.5(3) . . ?
C259 C57 C260 115.7(7) . . ?
C258 C57 C260 104.4(5) . . ?
C45 C57 C260 103.3(4) . . ?
C58 C57 C59 105.4(5) . . ?
C45 C57 C59 111.1(3) . . ?
C60 C57 C59 104.0(5) . . ?
O4 V2 O6 99.33(9) . . ?
O4 V2 O5 85.56(9) . . ?
O6 V2 O5 168.46(8) . . ?
O4 V2 N6 95.31(9) . . ?
O6 V2 N6 81.81(9) . . ?
O5 V2 N6 108.29(10) . . ?
O4 V2 N5 162.07(9) . . ?
O6 V2 N5 96.38(9) . . ?
O5 V2 N5 77.46(9) . . ?
N6 V2 N5 95.45(9) . . ?
O4 V2 N4 78.50(8) . . ?
O6 V2 N4 81.70(8) . . ?
O5 V2 N4 89.11(9) . . ?
N6 V2 N4 161.17(10) . . ?
N5 V2 N4 95.34(9) . . ?
C62 O4 V2 116.7(2) . . ?
C67 N4 C61 117.4(2) . . ?
C67 N4 V2 118.4(2) . . ?
C61 N4 V2 103.5(2) . . ?
C82 O5 V2 121.1(2) . . ?
C81 N5 C87 118.1(2) . . ?
C81 N5 V2 115.6(2) . . ?
C87 N5 V2 125.6(2) . . ?
C102 O6 V2 114.7(2) . . ?
C101 N6 C107 120.8(2) . . ?
C101 N6 V2 112.9(2) . . ?
C107 N6 V2 125.1(2) . . ?
C66 C61 C62 122.1(3) . . ?
C66 C61 N4 123.7(2) . . ?
C62 C61 N4 114.2(2) . . ?
O4 C62 C61 117.0(2) . . ?
O4 C62 C63 123.7(3) . . ?
C61 C62 C63 119.3(3) . . ?
C64 C63 C62 116.6(3) . . ?
C64 C63 C73 121.3(3) . . ?
C62 C63 C73 122.0(2) . . ?
C63 C64 C65 124.6(3) . . ?
C66 C65 C64 117.3(3) . . ?
C66 C65 C77 121.1(3) . . ?
C64 C65 C77 121.5(3) . . ?
C61 C66 C65 120.0(3) . . ?
C72 C67 C68 119.8(3) . . ?
C72 C67 N4 120.3(3) . . ?
C68 C67 N4 119.9(3) . . ?
C69 C68 C67 120.1(3) . . ?
C68 C69 C70 120.0(3) . . ?
C71 C70 C69 119.6(3) . . ?
C70 C71 C72 120.8(3) . . ?
C71 C72 C67 119.7(3) . . ?
C63 C73 C76 109.4(2) . . ?
C63 C73 C75 112.7(2) . . ?
C76 C73 C75 107.9(3) . . ?
C63 C73 C74 110.2(2) . . ?
C76 C73 C74 109.6(2) . . ?
C75 C73 C74 106.9(2) . . ?
C378 C77 C380 112.4(4) . . ?
C378 C77 C65 106.4(3) . . ?
C80 C77 C65 110.7(3) . . ?
C380 C77 C65 107.7(3) . . ?
C378 C77 C379 110.5(4) . . ?
C380 C77 C379 108.6(4) . . ?
C65 C77 C379 111.2(3) . . ?
C80 C77 C79 108.9(4) . . ?
C65 C77 C79 110.4(3) . . ?
C80 C77 C78 107.2(4) . . ?
C65 C77 C78 114.2(3) . . ?
C79 C77 C78 105.0(4) . . ?
N5 C81 C86 128.9(3) . . ?
N5 C81 C82 111.7(3) . . ?
C86 C81 C82 119.4(3) . . ?
O5 C82 C83 124.5(3) . . ?
O5 C82 C81 114.1(3) . . ?
C83 C82 C81 121.4(3) . . ?
C84 C83 C82 116.4(3) . . ?
C84 C83 C93 122.7(3) . . ?
C82 C83 C93 120.9(3) . . ?
C83 C84 C85 123.7(3) . . ?
C86 C85 C84 118.8(3) . . ?
C86 C85 C97 121.9(3) . . ?
C84 C85 C97 119.3(3) . . ?
C85 C86 C81 120.2(3) . . ?
C88 C87 C92 119.0(3) . . ?
C88 C87 N5 119.4(3) . . ?
C92 C87 N5 121.5(3) . . ?
C89 C88 C87 119.9(3) . . ?
C90 C89 C88 121.0(3) . . ?
C89 C90 C91 119.4(3) . . ?
C92 C91 C90 120.1(3) . . ?
C91 C92 C87 120.7(3) . . ?
C96 C93 C94 108.2(3) . . ?
C96 C93 C95 108.8(3) . . ?
C94 C93 C95 109.1(3) . . ?
C96 C93 C83 111.8(3) . . ?
C94 C93 C83 108.9(3) . . ?
C95 C93 C83 109.9(2) . . ?
C100 C97 C85 112.5(3) . . ?
C100 C97 C98 109.0(3) . . ?
C85 C97 C98 108.8(3) . . ?
C100 C97 C99 107.6(3) . . ?
C85 C97 C99 110.8(3) . . ?
C98 C97 C99 108.0(3) . . ?
N6 C101 C106 127.0(3) . . ?
N6 C101 C102 112.7(2) . . ?
C106 C101 C102 120.3(3) . . ?
O6 C102 C103 124.5(3) . . ?
O6 C102 C101 114.6(3) . . ?
C103 C102 C101 120.9(3) . . ?
C104 C103 C102 115.9(3) . . ?
C104 C103 C113 122.8(3) . . ?
C102 C103 C113 121.3(3) . . ?
C103 C104 C105 124.6(3) . . ?
C106 C105 C104 117.9(3) . . ?
C106 C105 C117 122.3(3) . . ?
C104 C105 C117 119.7(3) . . ?
C105 C106 C101 120.2(3) . . ?
C112 C107 C108 119.3(3) . . ?
C112 C107 N6 119.4(3) . . ?
C108 C107 N6 121.2(3) . . ?
C109 C108 C107 119.7(4) . . ?
C110 C109 C108 120.4(3) . . ?
C109 C110 C111 120.1(3) . . ?
C112 C111 C110 119.4(4) . . ?
C107 C112 C111 121.2(3) . . ?
C103 C113 C115 112.0(2) . . ?
C103 C113 C114 109.9(3) . . ?
C115 C113 C114 108.4(3) . . ?
C103 C113 C116 109.6(3) . . ?
C115 C113 C116 107.6(3) . . ?
C114 C113 C116 109.2(3) . . ?
C118 C117 C120 110.1(4) . . ?
C419 C117 C420 132.9(8) . . ?
C118 C117 C105 114.6(3) . . ?
C120 C117 C105 113.4(4) . . ?
C419 C117 C105 108.8(5) . . ?
C420 C117 C105 113.4(6) . . ?
C419 C117 C418 96.8(8) . . ?
C420 C117 C418 96.1(8) . . ?
C105 C117 C418 99.3(5) . . ?
C118 C117 C119 104.9(4) . . ?
C120 C117 C119 105.6(4) . . ?
C105 C117 C119 107.4(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 O1 1.890(2) . ?
V1 O2 1.920(2) . ?
V1 O3 1.921(2) . ?
V1 N3 1.942(2) . ?
V1 N2 1.997(2) . ?
V1 N1 2.225(2) . ?
O1 C2 1.351(3) . ?
N1 C7 1.446(3) . ?
N1 C1 1.474(3) . ?
O2 C22 1.325(3) . ?
N2 C21 1.380(4) . ?
N2 C27 1.435(3) . ?
O3 C42 1.336(3) . ?
N3 C41 1.390(3) . ?
N3 C47 1.418(3) . ?
C1 C6 1.383(4) . ?
C1 C2 1.394(4) . ?
C2 C3 1.418(4) . ?
C3 C4 1.394(4) . ?
C3 C13 1.543(4) . ?
C4 C5 1.396(4) . ?
C5 C6 1.387(4) . ?
C5 C17 1.539(4) . ?
C7 C12 1.385(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.387(4) . ?
C13 C15 1.531(4) . ?
C13 C16 1.532(4) . ?
C13 C14 1.545(4) . ?
C17 C20 1.491(5) . ?
C17 C18 1.495(5) . ?
C17 C19 1.530(5) . ?
C21 C22 1.403(4) . ?
C21 C26 1.405(4) . ?
C22 C23 1.421(4) . ?
C23 C24 1.381(4) . ?
C23 C33 1.533(4) . ?
C24 C25 1.410(4) . ?
C25 C26 1.386(4) . ?
C25 C37 1.542(4) . ?
C27 C28 1.389(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.378(4) . ?
C30 C31 1.388(5) . ?
C31 C32 1.383(4) . ?
C33 C36 1.533(4) . ?
C33 C34 1.536(4) . ?
C33 C35 1.538(4) . ?
C37 C39 1.523(5) . ?
C37 C38 1.529(4) . ?
C37 C40 1.565(5) . ?
C41 C46 1.398(4) . ?
C41 C42 1.413(4) . ?
C42 C43 1.406(4) . ?
C43 C44 1.388(4) . ?
C43 C53 1.533(4) . ?
C44 C45 1.399(4) . ?
C45 C46 1.394(4) . ?
C45 C57 1.545(4) . ?
C47 C48 1.394(4) . ?
C47 C52 1.394(4) . ?
C48 C49 1.383(4) . ?
C49 C50 1.372(5) . ?
C50 C51 1.383(5) . ?
C51 C52 1.386(4) . ?
C53 C55 1.528(4) . ?
C53 C54 1.542(4) . ?
C53 C56 1.544(4) . ?
C57 C259 1.417(9) . ?
C57 C58 1.503(7) . ?
C57 C258 1.511(7) . ?
C57 C60 1.574(8) . ?
C57 C260 1.581(9) . ?
C57 C59 1.604(7) . ?
V2 O4 1.895(2) . ?
V2 O6 1.907(2) . ?
V2 O5 1.912(2) . ?
V2 N6 1.931(2) . ?
V2 N5 2.032(2) . ?
V2 N4 2.235(2) . ?
O4 C62 1.356(3) . ?
N4 C67 1.444(3) . ?
N4 C61 1.471(3) . ?
O5 C82 1.322(3) . ?
N5 C81 1.380(4) . ?
N5 C87 1.433(4) . ?
O6 C102 1.348(3) . ?
N6 C101 1.394(4) . ?
N6 C107 1.419(4) . ?
C61 C66 1.382(4) . ?
C61 C62 1.405(4) . ?
C62 C63 1.411(4) . ?
C63 C64 1.397(4) . ?
C63 C73 1.533(4) . ?
C64 C65 1.398(4) . ?
C65 C66 1.391(4) . ?
C65 C77 1.532(4) . ?
C67 C72 1.388(4) . ?
C67 C68 1.392(4) . ?
C68 C69 1.387(4) . ?
C69 C70 1.389(4) . ?
C70 C71 1.383(4) . ?
C71 C72 1.387(4) . ?
C73 C76 1.534(4) . ?
C73 C75 1.538(4) . ?
C73 C74 1.539(4) . ?
C77 C378 1.502(7) . ?
C77 C80 1.519(6) . ?
C77 C380 1.520(7) . ?
C77 C379 1.544(7) . ?
C77 C79 1.561(6) . ?
C77 C78 1.582(6) . ?
C81 C86 1.408(4) . ?
C81 C82 1.419(4) . ?
C82 C83 1.416(4) . ?
C83 C84 1.377(4) . ?
C83 C93 1.542(4) . ?
C84 C85 1.422(4) . ?
C85 C86 1.374(4) . ?
C85 C97 1.525(4) . ?
C87 C88 1.391(4) . ?
C87 C92 1.392(4) . ?
C88 C89 1.388(4) . ?
C89 C90 1.379(4) . ?
C90 C91 1.389(4) . ?
C91 C92 1.384(4) . ?
C93 C96 1.529(5) . ?
C93 C94 1.537(5) . ?
C93 C95 1.540(4) . ?
C97 C100 1.518(5) . ?
C97 C98 1.545(5) . ?
C97 C99 1.548(4) . ?
C101 C106 1.402(4) . ?
C101 C102 1.415(4) . ?
C102 C103 1.408(4) . ?
C103 C104 1.396(4) . ?
C103 C113 1.534(4) . ?
C104 C105 1.406(4) . ?
C105 C106 1.382(4) . ?
C105 C117 1.537(4) . ?
C107 C112 1.382(4) . ?
C107 C108 1.398(4) . ?
C108 C109 1.389(5) . ?
C109 C110 1.385(5) . ?
C110 C111 1.387(6) . ?
C111 C112 1.386(5) . ?
C113 C115 1.536(4) . ?
C113 C114 1.536(5) . ?
C113 C116 1.543(4) . ?
C117 C118 1.504(4) . ?
C117 C120 1.505(4) . ?
C117 C419 1.513(5) . ?
C117 C420 1.520(5) . ?
C117 C418 1.585(5) . ?
C117 C119 1.596(4) . ?
