# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_VOTrPP
_database_code_depnum_ccdc_archive 'CCDC 2202805'
loop_
_audit_author_name
_audit_author_address
'Fabio Santanni'
;University of Florence
Italy
;
_audit_update_record             
;
2022-08-22 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-05-09
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[VO(TrPP)]'
_chemical_name_systematic        
'((5,10,15-triphenyl porphyrinate)-oxovanadium(IV))'
_chemical_formula_moiety         'C38 H24 N4 O V'
_chemical_formula_sum            'C38 H24 N4 O V'
_chemical_formula_weight         603.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.9568(9)
_cell_length_b                   8.0830(3)
_cell_length_c                   19.9282(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.250(2)
_cell_angle_gamma                90
_cell_volume                     2784.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    3.294
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.2942
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42335
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.509
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4574
_reflns_number_total             5087
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0831
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1716P)²+1.6612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C4(H4), C26(H26), C25(H25), C13(H13), C14(H14), C3(H3),
 C19(H19), C1(H1), C32(H32), C18(H18), C22(H22), C23(H23), C24(H24), C30(H30),
 C38(H38), C31(H31), C34(H34), C37(H37), C28(H28), C29(H29), C36(H36), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29269(3) 0.34137(6) 0.77978(3) 0.0200(2) Uani 1 1 d . . . . .
O1 O 0.27521(13) 0.2519(3) 0.84284(12) 0.0240(5) Uani 1 1 d . . . . .
N3 N 0.19382(14) 0.3019(3) 0.68395(14) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.34571(15) 0.1626(3) 0.74239(15) 0.0212(6) Uani 1 1 d . . . . .
N4 N 0.25187(16) 0.5777(3) 0.77552(14) 0.0235(6) Uani 1 1 d . . . . .
N1 N 0.40255(15) 0.4349(3) 0.83536(14) 0.0235(6) Uani 1 1 d . . . . .
C7 C 0.12355(18) 0.3781(4) 0.66750(17) 0.0201(6) Uani 1 1 d . . . . .
C12 C 0.31069(18) 0.0517(4) 0.68566(17) 0.0225(6) Uani 1 1 d . . . . .
C6 C 0.11274(18) 0.5269(4) 0.69806(16) 0.0221(6) Uani 1 1 d . . . . .
C11 C 0.23365(17) 0.0561(4) 0.63470(16) 0.0210(6) Uani 1 1 d . . . . .
C10 C 0.17890(18) 0.1684(4) 0.63736(17) 0.0197(6) Uani 1 1 d . . . . .
C17 C 0.46910(19) 0.3411(4) 0.86399(19) 0.0243(7) Uani 1 1 d . . . . .
C2 C 0.2924(2) 0.7141(4) 0.81350(18) 0.0264(7) Uani 1 1 d . . . . .
C20 C 0.4225(2) 0.5895(4) 0.86693(18) 0.0263(7) Uani 1 1 d . . . . .
C5 C 0.17444(19) 0.6234(4) 0.74637(17) 0.0234(7) Uani 1 1 d . . . . .
C15 C 0.41973(18) 0.1006(4) 0.78198(18) 0.0250(7) Uani 1 1 d . . . . .
C9 C 0.09714(19) 0.1601(4) 0.59144(17) 0.0229(7) Uani 1 1 d . . . . .
H9 H 0.071895 0.079905 0.554478 0.027 Uiso 1 1 calc R U . . .
C8 C 0.06290(18) 0.2879(4) 0.61070(17) 0.0229(6) Uani 1 1 d . . . . .
H8 H 0.009200 0.312890 0.590548 0.027 Uiso 1 1 calc R U . . .
C21 C 0.03279(19) 0.5934(4) 0.67604(17) 0.0228(7) Uani 1 1 d . . . . .
C4 C 0.1674(2) 0.7914(4) 0.76651(17) 0.0272(7) Uani 1 1 d . . . . .
H4 H 0.120598 0.851662 0.753860 0.033 Uiso 1 1 calc R U . . .
C26 C -0.0015(2) 0.5939(4) 0.72632(19) 0.0280(7) Uani 1 1 d . . . . .
H26 H 0.025321 0.548348 0.774064 0.034 Uiso 1 1 calc R U . . .
C25 C -0.0747(2) 0.6610(4) 0.7064(2) 0.0300(8) Uani 1 1 d . . . . .
H25 H -0.097655 0.659945 0.740741 0.036 Uiso 1 1 calc R U . . .
C16 C 0.47689(19) 0.1791(4) 0.84278(18) 0.0233(7) Uani 1 1 d . . . . .
C27 C 0.20920(17) -0.0687(4) 0.57398(17) 0.0227(7) Uani 1 1 d . . . . .
C13 C 0.36324(19) -0.0789(4) 0.68937(19) 0.0287(7) Uani 1 1 d . . . . .
H13 H 0.353649 -0.167930 0.655637 0.034 Uiso 1 1 calc R U . . .
C14 C 0.42923(19) -0.0514(4) 0.75013(18) 0.0277(7) Uani 1 1 d . . . . .
H14 H 0.473657 -0.120533 0.768223 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2393(2) 0.8473(4) 0.8066(2) 0.0284(8) Uani 1 1 d . . . . .
H3 H 0.252724 0.955212 0.826768 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5031(2) 0.5914(4) 0.91498(19) 0.0307(8) Uani 1 1 d . . . . .
H19 H 0.531358 0.684009 0.942145 0.037 Uiso 1 1 calc R U . . .
C1 C 0.3714(2) 0.7189(4) 0.85541(18) 0.0282(7) Uani 1 1 d . . . . .
H1 H 0.392483 0.821125 0.878439 0.034 Uiso 1 1 calc R U . . .
C32 C 0.1708(2) -0.2127(5) 0.5763(2) 0.0313(8) Uani 1 1 d . . . . .
H32 H 0.158849 -0.233565 0.617439 0.038 Uiso 1 1 calc R U . . .
C18 C 0.53189(19) 0.4398(4) 0.91505(18) 0.0279(7) Uani 1 1 d . . . . .
H18 H 0.583453 0.404162 0.943148 0.034 Uiso 1 1 calc R U . . .
C22 C -0.0081(2) 0.6602(4) 0.60616(19) 0.0269(7) Uani 1 1 d . . . . .
H22 H 0.013743 0.658439 0.570980 0.032 Uiso 1 1 calc R U . . .
C23 C -0.0812(2) 0.7296(4) 0.58779(19) 0.0303(7) Uani 1 1 d . . . . .
H23 H -0.108300 0.777510 0.540562 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1144(2) 0.7289(4) 0.6381(2) 0.0301(7) Uani 1 1 d . . . . .
H24 H -0.164394 0.775029 0.625289 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1647(2) -0.2972(4) 0.45815(19) 0.0306(8) Uani 1 1 d . . . . .
H30 H 0.148014 -0.373256 0.418298 0.037 Uiso 1 1 calc R U . . .
C33 C 0.54969(18) 0.0865(4) 0.88617(18) 0.0253(7) Uani 1 1 d . . . . .
C38 C 0.5685(2) 0.0577(4) 0.9608(2) 0.0301(7) Uani 1 1 d . . . . .
H38 H 0.535913 0.099866 0.982465 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1495(2) -0.3270(4) 0.5196(2) 0.0320(8) Uani 1 1 d . . . . .
H31 H 0.124334 -0.426412 0.522681 0.038 Uiso 1 1 calc R U . . .
C34 C 0.5995(2) 0.0278(4) 0.8561(2) 0.0322(8) Uani 1 1 d . . . . .
H34 H 0.587838 0.045634 0.805534 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6340(2) -0.0318(5) 1.0035(2) 0.0379(9) Uani 1 1 d . . . . .
H37 H 0.644933 -0.054368 1.053558 0.045 Uiso 1 1 calc R U . . .
C28 C 0.2270(2) -0.0405(4) 0.5134(2) 0.0333(8) Uani 1 1 d . . . . .
H28 H 0.254296 0.056600 0.511442 0.040 Uiso 1 1 calc R U . . .
C29 C 0.2046(3) -0.1552(4) 0.4557(2) 0.0378(9) Uani 1 1 d . . . . .
H29 H 0.216842 -0.135538 0.414666 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6834(2) -0.0879(5) 0.9736(2) 0.0451(11) Uani 1 1 d . . . . .
H36 H 0.728762 -0.147445 1.003095 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6664(2) -0.0572(5) 0.9003(2) 0.0398(9) Uani 1 1 d . . . . .
H35 H 0.700894 -0.094554 0.879865 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.598(2) . ?
V1 N3 2.079(3) . ?
V1 N2 2.066(3) . ?
V1 N4 2.050(3) . ?
V1 N1 2.060(3) . ?
N3 C7 1.380(4) . ?
N3 C10 1.375(4) . ?
N2 C12 1.381(4) . ?
N2 C15 1.390(4) . ?
N4 C2 1.379(4) . ?
N4 C5 1.389(4) . ?
N1 C17 1.379(4) . ?
N1 C20 1.380(4) . ?
C7 C6 1.401(5) . ?
C7 C8 1.437(4) . ?
C12 C11 1.395(4) . ?
C12 C13 1.433(5) . ?
C6 C5 1.406(4) . ?
C6 C21 1.494(5) . ?
C11 C10 1.396(4) . ?
C11 C27 1.495(4) . ?
C10 C9 1.442(4) . ?
C17 C16 1.402(5) . ?
C17 C18 1.447(4) . ?
C2 C3 1.442(5) . ?
C2 C1 1.384(5) . ?
C20 C19 1.432(5) . ?
C20 C1 1.379(5) . ?
C5 C4 1.438(5) . ?
C15 C16 1.402(4) . ?
C15 C14 1.428(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.356(5) . ?
C8 H8 0.9500 . ?
C21 C26 1.401(5) . ?
C21 C22 1.395(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.344(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(5) . ?
C16 C33 1.494(5) . ?
C27 C32 1.384(5) . ?
C27 C28 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(5) . ?
C14 H14 0.9500 . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.341(5) . ?
C1 H1 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.386(5) . ?
C18 H18 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.389(6) . ?
C30 C29 1.387(6) . ?
C33 C38 1.399(5) . ?
C33 C34 1.393(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(5) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.393(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.401(5) . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.383(7) . ?
C35 H35 0.9500 . ?

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 N3 104.66(11) . . ?
O1 V1 N2 104.82(11) . . ?
O1 V1 N4 104.93(12) . . ?
O1 V1 N1 103.51(11) . . ?
N2 V1 N3 87.13(11) . . ?
N4 V1 N3 85.56(10) . . ?
N4 V1 N2 150.25(11) . . ?
N4 V1 N1 87.78(11) . . ?
N1 V1 N3 151.82(11) . . ?
N1 V1 N2 85.21(11) . . ?
C7 N3 V1 124.6(2) . . ?
C10 N3 V1 126.8(2) . . ?
C10 N3 C7 106.2(2) . . ?
C12 N2 V1 127.4(2) . . ?
C12 N2 C15 105.3(3) . . ?
C15 N2 V1 125.1(2) . . ?
C2 N4 V1 127.4(2) . . ?
C2 N4 C5 105.8(3) . . ?
C5 N4 V1 125.6(2) . . ?
C17 N1 V1 124.9(2) . . ?
C17 N1 C20 106.1(3) . . ?
C20 N1 V1 127.2(2) . . ?
N3 C7 C6 125.4(3) . . ?
N3 C7 C8 110.0(3) . . ?
C6 C7 C8 124.4(3) . . ?
N2 C12 C11 125.9(3) . . ?
N2 C12 C13 110.2(3) . . ?
C11 C12 C13 123.6(3) . . ?
C7 C6 C5 123.0(3) . . ?
C7 C6 C21 119.5(3) . . ?
C5 C6 C21 117.4(3) . . ?
C12 C11 C10 124.1(3) . . ?
C12 C11 C27 117.1(3) . . ?
C10 C11 C27 118.8(3) . . ?
N3 C10 C11 125.9(3) . . ?
N3 C10 C9 109.5(3) . . ?
C11 C10 C9 124.6(3) . . ?
N1 C17 C16 125.5(3) . . ?
N1 C17 C18 109.6(3) . . ?
C16 C17 C18 124.7(3) . . ?
N4 C2 C3 109.6(3) . . ?
N4 C2 C1 125.1(3) . . ?
C1 C2 C3 125.2(3) . . ?
N1 C20 C19 109.3(3) . . ?
C1 C20 N1 124.6(3) . . ?
C1 C20 C19 126.0(3) . . ?
N4 C5 C6 125.3(3) . . ?
N4 C5 C4 109.8(3) . . ?
C6 C5 C4 124.6(3) . . ?
N2 C15 C16 124.7(3) . . ?
N2 C15 C14 109.9(3) . . ?
C16 C15 C14 125.4(3) . . ?
C10 C9 H9 126.3 . . ?
C8 C9 C10 107.4(3) . . ?
C8 C9 H9 126.3 . . ?
C7 C8 H8 126.6 . . ?
C9 C8 C7 106.7(3) . . ?
C9 C8 H8 126.6 . . ?
C26 C21 C6 120.3(3) . . ?
C22 C21 C6 120.9(3) . . ?
C22 C21 C26 118.8(3) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 C5 107.2(3) . . ?
C3 C4 H4 126.4 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C17 C16 C15 122.9(3) . . ?
C17 C16 C33 118.7(3) . . ?
C15 C16 C33 118.4(3) . . ?
C32 C27 C11 122.2(3) . . ?
C32 C27 C28 118.9(3) . . ?
C28 C27 C11 119.0(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.0(3) . . ?
C14 C13 H13 126.5 . . ?
C15 C14 H14 126.3 . . ?
C13 C14 C15 107.5(3) . . ?
C13 C14 H14 126.3 . . ?
C2 C3 H3 126.2 . . ?
C4 C3 C2 107.7(3) . . ?
C4 C3 H3 126.2 . . ?
C20 C19 H19 125.9 . . ?
C18 C19 C20 108.3(3) . . ?
C18 C19 H19 125.9 . . ?
C2 C1 H1 116.9 . . ?
C20 C1 C2 126.3(3) . . ?
C20 C1 H1 116.9 . . ?
C27 C32 H32 119.6 . . ?
C27 C32 C31 120.9(3) . . ?
C31 C32 H32 119.6 . . ?
C17 C18 H18 126.7 . . ?
C19 C18 C17 106.6(3) . . ?
C19 C18 H18 126.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(3) . . ?
C38 C33 C16 118.0(3) . . ?
C34 C33 C16 123.4(3) . . ?
C34 C33 C38 118.6(3) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 C33 120.8(4) . . ?
C37 C38 H38 119.6 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(4) . . ?
C35 C34 H34 120.0 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C36 C37 H37 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C35 C36 H36 120.2 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(4) . . ?
C36 C35 H35 119.6 . . ?

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
V1 N3 C7 C6 21.8(4) . . . . ?
V1 N3 C7 C8 -161.8(2) . . . . ?
V1 N3 C10 C11 -17.3(5) . . . . ?
V1 N3 C10 C9 162.1(2) . . . . ?
V1 N2 C12 C11 11.0(5) . . . . ?
V1 N2 C12 C13 -164.4(2) . . . . ?
V1 N2 C15 C16 -18.8(5) . . . . ?
V1 N2 C15 C14 162.9(2) . . . . ?
V1 N4 C2 C3 -168.4(2) . . . . ?
V1 N4 C2 C1 8.0(5) . . . . ?
V1 N4 C5 C6 -18.2(5) . . . . ?
V1 N4 C5 C4 168.0(2) . . . . ?
V1 N1 C17 C16 19.7(5) . . . . ?
V1 N1 C17 C18 -165.1(2) . . . . ?
V1 N1 C20 C19 165.9(2) . . . . ?
V1 N1 C20 C1 -12.0(5) . . . . ?
N3 C7 C6 C5 4.6(5) . . . . ?
N3 C7 C6 C21 -178.8(3) . . . . ?
N3 C7 C8 C9 -1.8(4) . . . . ?
N3 C10 C9 C8 -0.4(4) . . . . ?
N2 C12 C11 C10 -4.9(5) . . . . ?
N2 C12 C11 C27 175.3(3) . . . . ?
N2 C12 C13 C14 2.5(4) . . . . ?
N2 C15 C16 C17 -9.4(5) . . . . ?
N2 C15 C16 C33 171.5(3) . . . . ?
N2 C15 C14 C13 3.0(4) . . . . ?
N4 C2 C3 C4 1.5(4) . . . . ?
N4 C2 C1 C20 -0.7(6) . . . . ?
N4 C5 C4 C3 0.6(4) . . . . ?
N1 C17 C16 C15 9.0(5) . . . . ?
N1 C17 C16 C33 -171.9(3) . . . . ?
N1 C17 C18 C19 -1.6(4) . . . . ?
N1 C20 C19 C18 -2.0(4) . . . . ?
N1 C20 C1 C2 2.8(6) . . . . ?
C7 N3 C10 C11 179.8(3) . . . . ?
C7 N3 C10 C9 -0.8(3) . . . . ?
C7 C6 C5 N4 -6.8(5) . . . . ?
C7 C6 C5 C4 166.1(3) . . . . ?
C7 C6 C21 C26 110.2(3) . . . . ?
C7 C6 C21 C22 -71.7(4) . . . . ?
C12 N2 C15 C16 176.9(3) . . . . ?
C12 N2 C15 C14 -1.4(4) . . . . ?
C12 C11 C10 N3 8.3(5) . . . . ?
C12 C11 C10 C9 -171.0(3) . . . . ?
C12 C11 C27 C32 99.1(4) . . . . ?
C12 C11 C27 C28 -79.7(4) . . . . ?
C12 C13 C14 C15 -3.2(4) . . . . ?
C6 C7 C8 C9 174.6(3) . . . . ?
C6 C5 C4 C3 -173.3(3) . . . . ?
C6 C21 C26 C25 177.8(3) . . . . ?
C6 C21 C22 C23 -176.7(3) . . . . ?
C11 C12 C13 C14 -173.1(3) . . . . ?
C11 C10 C9 C8 179.1(3) . . . . ?
C11 C27 C32 C31 -179.3(3) . . . . ?
C11 C27 C28 C29 -179.9(3) . . . . ?
C10 N3 C7 C6 -174.9(3) . . . . ?
C10 N3 C7 C8 1.6(3) . . . . ?
C10 C11 C27 C32 -80.7(4) . . . . ?
C10 C11 C27 C28 100.6(4) . . . . ?
C10 C9 C8 C7 1.3(4) . . . . ?
C17 N1 C20 C19 0.9(4) . . . . ?
C17 N1 C20 C1 -177.0(3) . . . . ?
C17 C16 C33 C38 60.8(4) . . . . ?
C17 C16 C33 C34 -119.2(4) . . . . ?
C2 N4 C5 C6 174.1(3) . . . . ?
C2 N4 C5 C4 0.3(4) . . . . ?
C20 N1 C17 C16 -174.8(3) . . . . ?
C20 N1 C17 C18 0.4(4) . . . . ?
C20 C19 C18 C17 2.1(4) . . . . ?
C5 N4 C2 C3 -1.1(4) . . . . ?
C5 N4 C2 C1 175.4(3) . . . . ?
C5 C6 C21 C26 -73.1(4) . . . . ?
C5 C6 C21 C22 105.0(4) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?
C15 N2 C12 C11 174.8(3) . . . . ?
C15 N2 C12 C13 -0.6(4) . . . . ?
C15 C16 C33 C38 -120.0(3) . . . . ?
C15 C16 C33 C34 59.9(5) . . . . ?
C8 C7 C6 C5 -171.3(3) . . . . ?
C8 C7 C6 C21 5.2(5) . . . . ?
C21 C6 C5 N4 176.5(3) . . . . ?
C21 C6 C5 C4 -10.5(5) . . . . ?
C21 C26 C25 C24 -0.5(5) . . . . ?
C21 C22 C23 C24 -1.7(5) . . . . ?
C26 C21 C22 C23 1.5(5) . . . . ?
C26 C25 C24 C23 0.4(5) . . . . ?
C16 C17 C18 C19 173.7(3) . . . . ?
C16 C15 C14 C13 -175.3(3) . . . . ?
C16 C33 C38 C37 178.1(3) . . . . ?
C16 C33 C34 C35 179.8(3) . . . . ?
C27 C11 C10 N3 -171.9(3) . . . . ?
C27 C11 C10 C9 8.7(5) . . . . ?
C27 C32 C31 C30 -1.6(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C13 C12 C11 C10 169.9(3) . . . . ?
C13 C12 C11 C27 -9.9(5) . . . . ?
C14 C15 C16 C17 168.6(3) . . . . ?
C14 C15 C16 C33 -10.5(5) . . . . ?
C3 C2 C1 C20 175.2(3) . . . . ?
C19 C20 C1 C2 -174.7(4) . . . . ?
C1 C2 C3 C4 -175.0(3) . . . . ?
C1 C20 C19 C18 175.9(3) . . . . ?
C32 C27 C28 C29 1.3(5) . . . . ?
C18 C17 C16 C15 -165.5(3) . . . . ?
C18 C17 C16 C33 13.6(5) . . . . ?
C22 C21 C26 C25 -0.4(5) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C33 C38 C37 C36 2.6(5) . . . . ?
C33 C34 C35 C36 1.6(6) . . . . ?
C38 C33 C34 C35 -0.2(5) . . . . ?
C38 C37 C36 C35 -1.2(6) . . . . ?
C31 C30 C29 C28 -2.1(6) . . . . ?
C34 C33 C38 C37 -1.9(5) . . . . ?
C37 C36 C35 C34 -0.9(6) . . . . ?
C28 C27 C32 C31 -0.6(5) . . . . ?
C29 C30 C31 C32 2.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/MeOH (9:1)'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ortho_votrpp2
_database_code_depnum_ccdc_archive 'CCDC 2203176'
loop_
_audit_author_name
_audit_author_address
'Fabio Santanni'
;University of Florence
Italy
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[VO(TrPP)]2'
_chemical_name_systematic        
((m2-5,5',10,10',15,15'-triphenyl-20,20'-bisporphyrinato)-di-oxovanadium(iv))
_chemical_formula_moiety         '0.25(C76 H46 N8 O2 V2)'
_chemical_formula_sum            'C19 H11.50 N2 O0.50 V0.50'
_chemical_formula_weight         301.27
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   20.8648(13)
_cell_length_b                   27.1717(13)
_cell_length_c                   11.4881(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6513.0(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    104.0
_cell_measurement_theta_max      72.83
_cell_measurement_theta_min      5.33
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.333
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4181
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.1114 after correction.
The Ratio of minimum to maximum transmission is 0.5548.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red/purple'
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            55014
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.046
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_temperature      104.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                6227
_reflns_number_total             6422
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.397(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0733
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1386P)²+19.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2180
_refine_ls_wR_factor_ref         0.2188
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.603(14)
 0.397(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: V2(0.75) O2(0.75) V1(0.25) O1(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C12(H12), C13(H13), C38(H38), C8(H8), C22(H22),
 C18(H18), C28(H28), C34(H34), C17(H17), C35(H35), C36(H36), C37(H37), C26(H26),
  C32(H32), C23(H23), C29(H29), C25(H25), C24(H24), C31(H31), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
V2 V 0.24165(6) 0.59673(4) 0.45700(14) 0.0186(3) Uani 0.75 1 d . . P . .
N3 N 0.3078(2) 0.64955(16) 0.4181(4) 0.0206(9) Uani 1 1 d . . . . .
N1 N 0.2009(2) 0.54318(17) 0.5636(4) 0.0245(10) Uani 1 1 d . . . . .
N2 N 0.1975(2) 0.64732(16) 0.5661(4) 0.0236(10) Uani 1 1 d . . . . .
O2 O 0.1967(2) 0.59828(18) 0.3458(5) 0.0255(12) Uani 0.75 1 d . . P . .
C6 C 0.2982(3) 0.6999(2) 0.4267(5) 0.0236(11) Uani 1 1 d . . . . .
N4 N 0.3104(2) 0.54573(16) 0.4132(4) 0.0242(10) Uani 1 1 d . . . . .
C9 C 0.3610(3) 0.6445(2) 0.3468(5) 0.0260(12) Uani 1 1 d . . . . .
C10 C 0.3889(3) 0.5992(2) 0.3150(5) 0.0274(12) Uani 1 1 d . . . . .
C19 C 0.1473(3) 0.5486(2) 0.6324(5) 0.0279(12) Uani 1 1 d . . . . .
C2 C 0.1236(3) 0.6859(2) 0.6860(6) 0.0313(13) Uani 1 1 d . . . . .
H2 H 0.089460 0.690459 0.739532 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2053(3) 0.6979(2) 0.5610(5) 0.0246(11) Uani 1 1 d . . . . .
C16 C 0.2085(3) 0.4926(2) 0.5493(5) 0.0274(12) Uani 1 1 d . . . . .
C5 C 0.2507(3) 0.72250(18) 0.4960(6) 0.0233(11) Uani 1 1 d . . . . .
C1 C 0.1469(3) 0.6393(2) 0.6420(5) 0.0248(12) Uani 1 1 d . . . . .
C11 C 0.3657(3) 0.5539(2) 0.3494(5) 0.0252(11) Uani 1 1 d . . . . .
C3 C 0.1595(3) 0.7216(2) 0.6367(6) 0.0339(14) Uani 1 1 d . . . . .
H3 H 0.155349 0.755953 0.649459 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3439(3) 0.7258(2) 0.3589(6) 0.0316(12) Uani 1 1 d . . . . .
H7 H 0.346956 0.760502 0.350129 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1223(3) 0.5937(2) 0.6716(5) 0.0280(13) Uani 1 1 d . . . . .
C21 C 0.4478(3) 0.6007(2) 0.2427(6) 0.0334(14) Uani 1 1 d . . . . .
C12 C 0.3967(3) 0.5074(2) 0.3259(5) 0.0311(13) Uani 1 1 d . . . . .
H12 H 0.435430 0.502794 0.283815 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0646(3) 0.5917(2) 0.7485(6) 0.0323(14) Uani 1 1 d . . . . .
C13 C 0.3611(3) 0.4724(2) 0.3740(5) 0.0327(13) Uani 1 1 d . . . . .
H13 H 0.370208 0.438164 0.372746 0.039 Uiso 1 1 calc R U . . .
C38 C 0.0679(4) 0.5674(3) 0.8569(6) 0.0405(15) Uani 1 1 d . . . . .
H38 H 0.106838 0.552651 0.881921 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3824(3) 0.6916(2) 0.3090(6) 0.0351(14) Uani 1 1 d . . . . .
H8 H 0.417313 0.697851 0.258045 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2606(3) 0.4151(2) 0.4785(7) 0.0357(16) Uani 1 1 d . . . . .
C14 C 0.3063(3) 0.4952(2) 0.4285(5) 0.0264(12) Uani 1 1 d . . . . .
C22 C 0.5024(3) 0.6247(3) 0.2822(6) 0.0390(15) Uani 1 1 d . . . . .
H22 H 0.501499 0.641598 0.354524 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1210(3) 0.5012(3) 0.6592(6) 0.0373(14) Uani 1 1 d . . . . .
H18 H 0.084100 0.494921 0.705173 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2577(3) 0.4704(2) 0.4856(5) 0.0301(13) Uani 1 1 d . . . . .
C28 C 0.2580(4) 0.3914(3) 0.3731(8) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.249522 0.410091 0.304874 0.059 Uiso 1 1 calc R U . . .
C34 C 0.0077(3) 0.6135(2) 0.7129(6) 0.0354(14) Uani 1 1 d . . . . .
H34 H 0.005667 0.629962 0.640024 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1588(4) 0.4669(2) 0.6064(5) 0.0367(14) Uani 1 1 d . . . . .
H17 H 0.152876 0.432254 0.607874 0.044 Uiso 1 1 calc R U . . .
C35 C -0.0462(3) 0.6112(3) 0.7833(7) 0.0448(18) Uani 1 1 d . . . . .
H35 H -0.085147 0.626266 0.759302 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0428(4) 0.5865(3) 0.8897(7) 0.0493(19) Uani 1 1 d . . . . .
H36 H -0.079795 0.584366 0.937666 0.059 Uiso 1 1 calc R U . . .
C37 C 0.0139(4) 0.5653(3) 0.9259(6) 0.0471(18) Uani 1 1 d . . . . .
H37 H 0.015709 0.549011 0.999073 0.057 Uiso 1 1 calc R U . . .
C26 C 0.4498(4) 0.5757(3) 0.1354(6) 0.0426(17) Uani 1 1 d . . . . .
H26 H 0.412795 0.559201 0.107148 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2701(4) 0.3874(3) 0.5792(9) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.270372 0.402815 0.653403 0.065 Uiso 1 1 calc R U . . .
C23 C 0.5590(3) 0.6241(3) 0.2160(7) 0.0470(19) Uani 1 1 d . . . . .
H23 H 0.596122 0.640714 0.243510 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2672(4) 0.3414(3) 0.3631(11) 0.068(3) Uani 1 1 d . . . . .
H29 H 0.265137 0.326115 0.288783 0.081 Uiso 1 1 calc R U . . .
C25 C 0.5062(5) 0.5754(3) 0.0712(7) 0.059(2) Uani 1 1 d . . . . .
H25 H 0.507744 0.558441 -0.001092 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5608(4) 0.5997(3) 0.1121(8) 0.057(2) Uani 1 1 d . . . . .
H24 H 0.599205 0.599320 0.067613 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2793(6) 0.3364(3) 0.5695(12) 0.079(4) Uani 1 1 d . . . . .
H31 H 0.285594 0.317262 0.637713 0.094 Uiso 1 1 calc R U . . .
C30 C 0.2794(4) 0.3135(3) 0.4608(14) 0.082(4) Uani 1 1 d . . . . .
H30 H 0.287737 0.279253 0.454208 0.099 Uiso 1 1 calc R U . . .
V1 V 0.26190(18) 0.59665(12) 0.5230(4) 0.0160(7) Uani 0.25 1 d . . P . .
O1 O 0.3056(8) 0.5981(5) 0.6326(16) 0.028(4) Uani 0.25 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
V2 N3 2.041(5) . ?
V2 N1 2.084(5) . ?
V2 N2 2.075(5) . ?
V2 O2 1.586(6) . ?
V2 N4 2.057(5) . ?
V2 V1 0.868(4) . ?
V2 O1 2.419(17) . ?
N3 C6 1.385(7) . ?
N3 C9 1.386(7) . ?
N3 V1 2.106(6) . ?
N1 C19 1.376(7) . ?
N1 C16 1.393(7) . ?
N1 V1 1.988(6) . ?
N2 C4 1.385(7) . ?
N2 C1 1.388(7) . ?
N2 V1 1.986(6) . ?
O2 V1 2.449(7) . ?
C6 C5 1.411(8) . ?
C6 C7 1.419(8) . ?
N4 C11 1.385(7) . ?
N4 C14 1.386(7) . ?
N4 V1 2.128(6) . ?
C9 C10 1.411(8) . ?
C9 C8 1.422(8) . ?
C10 C11 1.380(8) . ?
C10 C21 1.483(8) . ?
C19 C20 1.406(9) . ?
C19 C18 1.432(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.446(8) . ?
C2 C3 1.350(9) . ?
C4 C5 1.379(8) . ?
C4 C3 1.443(8) . ?
C16 C15 1.398(9) . ?
C16 C17 1.412(9) . ?
C5 C5 1.495(10) 6_565 ?
C1 C20 1.383(8) . ?
C11 C12 1.444(8) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.356(9) . ?
C20 C33 1.494(8) . ?
C21 C22 1.390(11) . ?
C21 C26 1.407(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.327(9) . ?
C33 C38 1.411(10) . ?
C33 C34 1.388(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.444(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(9) . ?
C8 H8 0.9500 . ?
C27 C15 1.506(8) . ?
C27 C28 1.373(11) . ?
C27 C32 1.394(11) . ?
C14 C15 1.383(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.364(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(10) . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.396(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(12) . ?
C37 H37 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.390(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.402(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(18) . ?
C25 H25 0.9500 . ?
C25 C24 1.399(15) . ?
C24 H24 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.40(2) . ?
C30 H30 0.9500 . ?
V1 O1 1.555(17) . ?

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
N3 V2 N1 153.6(2) . . ?
N3 V2 N2 88.07(17) . . ?
N3 V2 N4 87.1(2) . . ?
N3 V2 O1 78.4(4) . . ?
N1 V2 O1 75.3(4) . . ?
N2 V2 N1 85.8(2) . . ?
N2 V2 O1 74.4(4) . . ?
O2 V2 N3 101.8(2) . . ?
O2 V2 N1 104.5(2) . . ?
O2 V2 N2 101.9(2) . . ?
O2 V2 N4 103.5(2) . . ?
O2 V2 O1 176.3(4) . . ?
N4 V2 N1 87.61(18) . . ?
N4 V2 N2 154.6(2) . . ?
N4 V2 O1 80.2(4) . . ?
V1 V2 N3 82.2(3) . . ?
V1 V2 N1 71.6(3) . . ?
V1 V2 N2 72.0(3) . . ?
V1 V2 O2 172.7(3) . . ?
V1 V2 N4 82.7(3) . . ?
V1 V2 O1 4.5(5) . . ?
V2 N3 V1 24.09(12) . . ?
C6 N3 V2 125.5(3) . . ?
C6 N3 C9 104.8(4) . . ?
C6 N3 V1 124.5(4) . . ?
C9 N3 V2 127.0(4) . . ?
C9 N3 V1 129.4(4) . . ?
C19 N1 V2 126.5(4) . . ?
C19 N1 C16 105.4(5) . . ?
C19 N1 V1 125.3(4) . . ?
C16 N1 V2 124.9(4) . . ?
C16 N1 V1 128.3(4) . . ?
V1 N1 V2 24.47(14) . . ?
C4 N2 V2 125.4(4) . . ?
C4 N2 C1 105.8(4) . . ?
C4 N2 V1 126.7(4) . . ?
C1 N2 V2 127.8(4) . . ?
C1 N2 V1 124.2(4) . . ?
V1 N2 V2 24.55(14) . . ?
V2 O2 V1 2.58(11) . . ?
N3 C6 C5 124.9(5) . . ?
N3 C6 C7 110.7(5) . . ?
C5 C6 C7 124.4(5) . . ?
V2 N4 V1 23.86(12) . . ?
C11 N4 V2 127.0(4) . . ?
C11 N4 C14 106.1(4) . . ?
C11 N4 V1 127.3(4) . . ?
C14 N4 V2 126.3(4) . . ?
C14 N4 V1 122.6(4) . . ?
N3 C9 C10 124.7(5) . . ?
N3 C9 C8 110.1(5) . . ?
C10 C9 C8 125.1(5) . . ?
C9 C10 C21 117.6(5) . . ?
C11 C10 C9 124.0(6) . . ?
C11 C10 C21 118.4(5) . . ?
N1 C19 C20 125.3(5) . . ?
N1 C19 C18 109.8(5) . . ?
C20 C19 C18 124.9(6) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
C3 C2 C1 107.2(5) . . ?
N2 C4 C3 109.8(5) . . ?
C5 C4 N2 125.7(5) . . ?
C5 C4 C3 124.4(5) . . ?
N1 C16 C15 124.9(5) . . ?
N1 C16 C17 110.4(5) . . ?
C15 C16 C17 124.6(5) . . ?
C6 C5 C5 116.7(5) . 6_565 ?
C4 C5 C6 125.2(5) . . ?
C4 C5 C5 118.1(5) . 6_565 ?
N2 C1 C2 109.7(5) . . ?
C20 C1 N2 125.3(5) . . ?
C20 C1 C2 125.0(5) . . ?
N4 C11 C12 109.4(5) . . ?
C10 C11 N4 125.9(5) . . ?
C10 C11 C12 124.7(5) . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.8(5) . . ?
C8 C7 H7 126.6 . . ?
C19 C20 C33 117.2(5) . . ?
C1 C20 C19 124.4(6) . . ?
C1 C20 C33 118.4(5) . . ?
C22 C21 C10 120.6(6) . . ?
C22 C21 C26 119.2(6) . . ?
C26 C21 C10 120.1(7) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 H12 126.3 . . ?
C38 C33 C20 119.9(6) . . ?
C34 C33 C20 120.0(6) . . ?
C34 C33 C38 120.1(6) . . ?
C12 C13 H13 125.8 . . ?
C12 C13 C14 108.4(5) . . ?
C14 C13 H13 125.8 . . ?
C33 C38 H38 120.4 . . ?
C37 C38 C33 119.1(7) . . ?
C37 C38 H38 120.4 . . ?
C9 C8 H8 126.2 . . ?
C7 C8 C9 107.5(5) . . ?
C7 C8 H8 126.2 . . ?
C28 C27 C15 120.9(7) . . ?
C28 C27 C32 119.0(7) . . ?
C32 C27 C15 120.0(7) . . ?
N4 C14 C13 108.7(5) . . ?
C15 C14 N4 126.1(5) . . ?
C15 C14 C13 125.2(5) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(7) . . ?
C23 C22 H22 119.7 . . ?
C19 C18 H18 126.3 . . ?
C17 C18 C19 107.3(6) . . ?
C17 C18 H18 126.3 . . ?
C16 C15 C27 119.3(6) . . ?
C14 C15 C16 125.1(5) . . ?
C14 C15 C27 115.6(5) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(10) . . ?
C29 C28 H28 119.0 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C16 C17 H17 126.5 . . ?
C18 C17 C16 107.0(5) . . ?
C18 C17 H17 126.5 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(8) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.6(7) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(8) . . ?
C25 C26 H26 120.2 . . ?
C27 C32 H32 120.5 . . ?
C27 C32 C31 119.1(10) . . ?
C31 C32 H32 120.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(8) . . ?
C24 C23 H23 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C26 C25 H25 119.7 . . ?
C26 C25 C24 120.6(8) . . ?
C24 C25 H25 119.7 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.8(10) . . ?
C30 C31 H31 119.6 . . ?
C29 C30 C31 118.9(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
V2 V1 N3 73.7(3) . . ?
V2 V1 N1 84.0(3) . . ?
V2 V1 N2 83.5(3) . . ?
V2 V1 O2 4.7(2) . . ?
V2 V1 N4 73.5(3) . . ?
V2 V1 O1 173.1(8) . . ?
N3 V1 O2 76.4(2) . . ?
N3 V1 N4 83.6(2) . . ?
N1 V1 N3 157.6(3) . . ?
N1 V1 O2 81.5(2) . . ?
N1 V1 N4 88.2(2) . . ?
N2 V1 N3 88.7(2) . . ?
N2 V1 N1 90.8(2) . . ?
N2 V1 O2 79.6(2) . . ?
N2 V1 N4 156.9(3) . . ?
N4 V1 O2 77.5(2) . . ?
O1 V1 N3 100.3(7) . . ?
O1 V1 N1 101.8(7) . . ?
O1 V1 N2 100.2(6) . . ?
O1 V1 O2 176.7(7) . . ?
O1 V1 N4 102.6(6) . . ?
V1 O1 V2 2.5(3) . . ?

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
V2 N3 C6 C5 21.0(8) . . . . ?
V2 N3 C6 C7 -160.7(4) . . . . ?
V2 N3 C9 C10 -19.0(8) . . . . ?
V2 N3 C9 C8 160.0(4) . . . . ?
V2 N1 C19 C20 -21.0(8) . . . . ?
V2 N1 C19 C18 159.5(4) . . . . ?
V2 N1 C16 C15 19.6(8) . . . . ?
V2 N1 C16 C17 -159.3(4) . . . . ?
V2 N2 C4 C5 -10.8(8) . . . . ?
V2 N2 C4 C3 170.5(4) . . . . ?
V2 N2 C1 C2 -170.0(4) . . . . ?
V2 N2 C1 C20 10.1(8) . . . . ?
V2 N4 C11 C10 8.2(8) . . . . ?
V2 N4 C11 C12 -172.9(4) . . . . ?
V2 N4 C14 C13 173.3(4) . . . . ?
V2 N4 C14 C15 -6.3(8) . . . . ?
N3 V2 O2 V1 -123(3) . . . . ?
N3 V2 V1 N1 -177.9(2) . . . . ?
N3 V2 V1 N2 90.52(18) . . . . ?
N3 V2 V1 O2 124(2) . . . . ?
N3 V2 V1 N4 -88.0(2) . . . . ?
N3 C6 C5 C4 -3.0(10) . . . . ?
N3 C6 C5 C5 178.4(5) . . . 6_565 ?
N3 C6 C7 C8 -0.6(7) . . . . ?
N3 C9 C10 C11 1.4(10) . . . . ?
N3 C9 C10 C21 -176.9(6) . . . . ?
N3 C9 C8 C7 1.6(7) . . . . ?
N3 V1 O1 V2 -31(5) . . . . ?
N1 V2 O2 V1 57(2) . . . . ?
N1 V2 V1 N3 177.9(2) . . . . ?
N1 V2 V1 N2 -91.5(2) . . . . ?
N1 V2 V1 O2 -58(3) . . . . ?
N1 V2 V1 N4 89.91(19) . . . . ?
N1 C19 C20 C1 2.9(10) . . . . ?
N1 C19 C20 C33 -178.3(6) . . . . ?
N1 C19 C18 C17 0.0(7) . . . . ?
N1 C16 C15 C27 179.2(5) . . . . ?
N1 C16 C15 C14 0.7(10) . . . . ?
N1 C16 C17 C18 -1.6(7) . . . . ?
N1 V1 O1 V2 145(5) . . . . ?
N2 V2 O2 V1 -32(2) . . . . ?
N2 V2 V1 N3 -90.52(18) . . . . ?
N2 V2 V1 N1 91.5(2) . . . . ?
N2 V2 V1 O2 33(3) . . . . ?
N2 V2 V1 N4 -178.5(2) . . . . ?
N2 C4 C5 C6 -2.3(10) . . . . ?
N2 C4 C5 C5 176.3(5) . . . 6_565 ?
N2 C4 C3 C2 -0.8(7) . . . . ?
N2 C1 C20 C19 3.0(10) . . . . ?
N2 C1 C20 C33 -175.8(5) . . . . ?
N2 V1 O1 V2 -122(5) . . . . ?
C6 N3 C9 C10 179.1(6) . . . . ?
C6 N3 C9 C8 -1.9(6) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
N4 V2 O2 V1 148(3) . . . . ?
N4 V2 V1 N3 88.0(2) . . . . ?
N4 V2 V1 N1 -89.91(19) . . . . ?
N4 V2 V1 N2 178.5(2) . . . . ?
N4 V2 V1 O2 -148(2) . . . . ?
N4 C11 C12 C13 0.0(7) . . . . ?
N4 C14 C15 C16 -8.1(10) . . . . ?
N4 C14 C15 C27 173.4(6) . . . . ?
N4 V1 O1 V2 54(5) . . . . ?
C9 N3 C6 C5 -176.7(5) . . . . ?
C9 N3 C6 C7 1.5(6) . . . . ?
C9 C10 C11 N4 4.1(10) . . . . ?
C9 C10 C11 C12 -174.5(6) . . . . ?
C9 C10 C21 C22 59.2(8) . . . . ?
C9 C10 C21 C26 -123.9(6) . . . . ?
C10 C9 C8 C7 -179.4(6) . . . . ?
C10 C11 C12 C13 178.9(6) . . . . ?
C10 C21 C22 C23 177.0(6) . . . . ?
C10 C21 C26 C25 -176.8(6) . . . . ?
C19 N1 C16 C15 -179.5(5) . . . . ?
C19 N1 C16 C17 1.6(6) . . . . ?
C19 C20 C33 C38 61.1(8) . . . . ?
C19 C20 C33 C34 -118.3(7) . . . . ?
C19 C18 C17 C16 0.9(8) . . . . ?
C2 C1 C20 C19 -176.9(6) . . . . ?
C2 C1 C20 C33 4.3(9) . . . . ?
C4 N2 C1 C2 -0.8(6) . . . . ?
C4 N2 C1 C20 179.3(6) . . . . ?
C16 N1 C19 C20 178.5(6) . . . . ?
C16 N1 C19 C18 -1.0(6) . . . . ?
C5 C6 C7 C8 177.7(6) . . . . ?
C5 C4 C3 C2 -179.5(6) . . . . ?
C1 N2 C4 C5 179.7(6) . . . . ?
C1 N2 C4 C3 1.0(6) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C20 C33 C38 -120.0(7) . . . . ?
C1 C20 C33 C34 60.6(8) . . . . ?
C11 N4 C14 C13 0.9(6) . . . . ?
C11 N4 C14 C15 -178.7(5) . . . . ?
C11 C10 C21 C22 -119.3(7) . . . . ?
C11 C10 C21 C26 57.6(8) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C3 C2 C1 N2 0.3(7) . . . . ?
C3 C2 C1 C20 -179.8(6) . . . . ?
C3 C4 C5 C6 176.2(6) . . . . ?
C3 C4 C5 C5 -5.2(8) . . . 6_565 ?
C7 C6 C5 C4 179.0(6) . . . . ?
C7 C6 C5 C5 0.3(8) . . . 6_565 ?
C20 C19 C18 C17 -179.4(6) . . . . ?
C20 C33 C38 C37 -179.0(6) . . . . ?
C20 C33 C34 C35 179.1(6) . . . . ?
C21 C10 C11 N4 -177.5(5) . . . . ?
C21 C10 C11 C12 3.8(9) . . . . ?
C21 C22 C23 C24 -0.2(11) . . . . ?
C21 C26 C25 C24 -0.2(11) . . . . ?
C12 C13 C14 N4 -0.9(7) . . . . ?
C12 C13 C14 C15 178.7(6) . . . . ?
C33 C38 C37 C36 0.2(11) . . . . ?
C33 C34 C35 C36 -0.5(10) . . . . ?
C13 C14 C15 C16 172.5(5) . . . . ?
C13 C14 C15 C27 -6.1(9) . . . . ?
C38 C33 C34 C35 -0.3(9) . . . . ?
C8 C9 C10 C11 -177.5(6) . . . . ?
C8 C9 C10 C21 4.2(9) . . . . ?
C27 C28 C29 C30 0.1(14) . . . . ?
C27 C32 C31 C30 0.4(16) . . . . ?
C14 N4 C11 C10 -179.4(5) . . . . ?
C14 N4 C11 C12 -0.6(6) . . . . ?
C22 C21 C26 C25 0.1(10) . . . . ?
C22 C23 C24 C25 0.2(11) . . . . ?
C18 C19 C20 C1 -177.7(6) . . . . ?
C18 C19 C20 C33 1.1(9) . . . . ?
C15 C16 C17 C18 179.5(6) . . . . ?
C15 C27 C28 C29 173.2(7) . . . . ?
C15 C27 C32 C31 -173.5(8) . . . . ?
C28 C27 C15 C16 120.9(7) . . . . ?
C28 C27 C15 C14 -60.5(8) . . . . ?
C28 C27 C32 C31 2.6(12) . . . . ?
C28 C29 C30 C31 2.9(14) . . . . ?
C34 C33 C38 C37 0.4(9) . . . . ?
C34 C35 C36 C37 1.1(11) . . . . ?
C17 C16 C15 C27 -2.0(9) . . . . ?
C17 C16 C15 C14 179.5(6) . . . . ?
C35 C36 C37 C38 -0.9(11) . . . . ?
C26 C21 C22 C23 0.1(10) . . . . ?
C26 C25 C24 C23 0.0(12) . . . . ?
C32 C27 C15 C16 -63.1(9) . . . . ?
C32 C27 C15 C14 115.5(7) . . . . ?
C32 C27 C28 C29 -2.9(12) . . . . ?
C32 C31 C30 C29 -3.1(16) . . . . ?
V1 N3 C6 C5 -8.5(8) . . . . ?
V1 N3 C6 C7 169.8(4) . . . . ?
V1 N3 C9 C10 11.6(8) . . . . ?
V1 N3 C9 C8 -169.3(5) . . . . ?
V1 N1 C19 C20 9.3(8) . . . . ?
V1 N1 C19 C18 -170.2(5) . . . . ?
V1 N1 C16 C15 -10.7(8) . . . . ?
V1 N1 C16 C17 170.4(4) . . . . ?
V1 N2 C4 C5 19.6(9) . . . . ?
V1 N2 C4 C3 -159.0(5) . . . . ?
V1 N2 C1 C2 159.8(5) . . . . ?
V1 N2 C1 C20 -20.0(8) . . . . ?
V1 N4 C11 C10 -21.8(8) . . . . ?
V1 N4 C11 C12 157.0(4) . . . . ?
V1 N4 C14 C13 -158.0(4) . . . . ?
V1 N4 C14 C15 22.4(8) . . . . ?
O1 V2 V1 N3 32(5) . . . . ?
O1 V2 V1 N1 -146(5) . . . . ?
O1 V2 V1 N2 123(5) . . . . ?
O1 V2 V1 O2 156(5) . . . . ?
O1 V2 V1 N4 -56(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.603(14)
2 0.397(14)
# start Validation Reply Form
_vrf_PLAT601_ortho_votrpp2       
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 302 Ang**3
RESPONSE: No relevant residual electron density is found in the accessible voids
so that the structure can be safely considered as desolvate.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/acetone'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m-VOTrPP2
_database_code_depnum_ccdc_archive 'CCDC 2203175'
loop_
_audit_author_name
_audit_author_address
'Fabio Santanni'
;University of Florence
Italy
;
_audit_update_record             
;
2022-08-23 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[VO(TrPP)]2(C7H8)3'
_chemical_name_systematic        
"((m2-5,5',10,10',15,15'-triphenyl-20,20'-bisporphyrinato)-di-oxovanadium(iv)) toluene tris-solvate"
_chemical_formula_moiety         'C76 H46 N8 O2 V2, 3(C7)'
_chemical_formula_sum            'C97 H46 N8 O2 V2'
_chemical_formula_weight         1457.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.2955(12)
_cell_length_b                   11.3883(5)
_cell_length_c                   22.5512(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.942(2)
_cell_angle_gamma                90
_cell_volume                     7468.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.54
_cell_measurement_theta_min      3.95
_shelx_estimated_absorpt_T_max   0.629
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1432 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red/purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orange
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2984
_exptl_crystal_preparation       'slow evaporation of Toluene from sephadex gel'
_exptl_crystal_recrystallization_method 
'obtained by slow evaporation of a toluene/MeOH mixture in Sephadex gel'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.563
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6476
_reflns_number_total             6867
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+30.8756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: V2(0.85) O2(0.85) C45(0.5) C46(0.5) C48(0.5) V1(0.15) O1(0.15)
 C54(0.5) C49(0.5) C51(0.5) C53(0.5) C52(0.5) C44(0.5) C40(0.5) C42(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C19(H19), C14(H14), C3(H3), C4(H4), C26(H26), C36(H36),
 C20(H20), C11(H11), C37(H37), C9(H9), C12(H12), C8(H8), C10(H10), C21(H21),
 C23(H23), C22(H22), C34(H34), C32(H32), C30(H30), C31(H31), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
V2 V 0.38021(2) 0.44605(5) 0.62845(2) 0.01995(17) Uani 0.85 1 d . . P . .
N2 N 0.32159(8) 0.5512(2) 0.61463(10) 0.0217(5) Uani 1 1 d . . . . .
O2 O 0.36331(8) 0.3280(2) 0.65658(10) 0.0246(5) Uani 0.85 1 d . . P . .
N3 N 0.37016(8) 0.4165(2) 0.53728(10) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.44907(8) 0.4173(2) 0.62478(10) 0.0239(5) Uani 1 1 d . . . . .
N1 N 0.40010(8) 0.5525(2) 0.70176(10) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.30334(9) 0.6183(2) 0.65739(12) 0.0226(6) Uani 1 1 d . . . . .
C11 C 0.28718(10) 0.5439(2) 0.56715(12) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.32603(10) 0.6482(3) 0.71325(12) 0.0237(6) Uani 1 1 d . . . . .
C6 C 0.37147(10) 0.6200(3) 0.73255(12) 0.0248(6) Uani 1 1 d . . . . .
C14 C 0.33232(10) 0.3621(3) 0.44578(12) 0.0276(6) Uani 1 1 d . . . . .
H25 H 0.308535 0.352302 0.413590 0.033 Uiso 1 1 calc R U . . .
C13 C 0.32853(10) 0.4213(3) 0.50110(12) 0.0237(6) Uani 1 1 d . . . . .
C2 C 0.47963(9) 0.4805(3) 0.72658(12) 0.0246(6) Uani 1 1 d . . . . .
C3 C 0.44133(10) 0.5446(3) 0.73826(12) 0.0239(6) Uani 1 1 d . . . . .
C10 C 0.24737(10) 0.6090(3) 0.58004(13) 0.0251(6) Uani 1 1 d . . . . .
H15 H 0.219383 0.618144 0.554423 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39980(10) 0.3557(3) 0.50489(12) 0.0261(6) Uani 1 1 d . . . . .
C28 C 0.21292(10) 0.3904(3) 0.47932(14) 0.0295(7) Uani 1 1 d . . . . .
H19 H 0.219323 0.331339 0.508881 0.035 Uiso 1 1 calc R U . . .
C18 C 0.46786(10) 0.3555(3) 0.58074(13) 0.0265(6) Uani 1 1 d . . . . .
C12 C 0.28923(10) 0.4803(3) 0.51480(12) 0.0231(6) Uani 1 1 d . . . . .
C33 C 0.29919(10) 0.7122(3) 0.75563(12) 0.0252(6) Uani 1 1 d . . . . .
C9 C 0.25740(10) 0.6547(3) 0.63570(13) 0.0259(6) Uani 1 1 d . . . . .
H14 H 0.237743 0.701866 0.656380 0.031 Uiso 1 1 calc R U . . .
C1 C 0.48299(10) 0.4216(3) 0.67293(13) 0.0254(6) Uani 1 1 d . . . . .
C17 C 0.44536(10) 0.3282(3) 0.52441(13) 0.0283(6) Uani 1 1 d . . . . .
C27 C 0.24582(10) 0.4754(3) 0.47224(12) 0.0245(6) Uani 1 1 d . . . . .
C4 C 0.43860(10) 0.6110(3) 0.79216(13) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.462523 0.621458 0.824102 0.036 Uiso 1 1 calc R U . . .
C5 C 0.39583(11) 0.6551(3) 0.78870(13) 0.0302(7) Uani 1 1 d . . . . .
H4 H 0.383857 0.701495 0.818248 0.036 Uiso 1 1 calc R U . . .
C15 C 0.37592(11) 0.3230(3) 0.44797(13) 0.0311(7) Uani 1 1 d . . . . .
H26 H 0.388570 0.281253 0.417327 0.037 Uiso 1 1 calc R U . . .
C19 C 0.51402(11) 0.3196(3) 0.60220(14) 0.0348(7) Uani 1 1 d . . . . .
H36 H 0.534269 0.276194 0.580658 0.042 Uiso 1 1 calc R U . . .
C29 C 0.17077(11) 0.3907(3) 0.44375(14) 0.0327(7) Uani 1 1 d . . . . .
H20 H 0.148678 0.331557 0.448637 0.039 Uiso 1 1 calc R U . . .
C37 C 0.23896(11) 0.7118(3) 0.81989(13) 0.0330(7) Uani 1 1 d . . . . .
H11 H 0.214413 0.672479 0.835500 0.040 Uiso 1 1 calc R U . . .
C20 C 0.52307(10) 0.3596(3) 0.65901(14) 0.0335(7) Uani 1 1 d . . . . .
H37 H 0.550820 0.348627 0.684883 0.040 Uiso 1 1 calc R U . . .
C35 C 0.28541(12) 0.8832(3) 0.81410(14) 0.0361(7) Uani 1 1 d . . . . .
H9 H 0.293055 0.961422 0.826174 0.043 Uiso 1 1 calc R U . . .
C38 C 0.26362(10) 0.6548(3) 0.77954(13) 0.0287(6) Uani 1 1 d . . . . .
H12 H 0.256174 0.576088 0.768184 0.034 Uiso 1 1 calc R U . . .
C34 C 0.30977(11) 0.8272(3) 0.77317(14) 0.0311(7) Uani 1 1 d . . . . .
H8 H 0.333820 0.867640 0.757030 0.037 Uiso 1 1 calc R U . . .
C36 C 0.25007(11) 0.8255(3) 0.83733(14) 0.0371(8) Uani 1 1 d . . . . .
H10 H 0.233425 0.864010 0.865297 0.045 Uiso 1 1 calc R U . . .
C21 C 0.47244(12) 0.2654(3) 0.48159(14) 0.0376(8) Uani 1 1 d . . . . .
C30 C 0.16108(11) 0.4775(3) 0.40121(15) 0.0392(8) Uani 1 1 d . . . . .
H21 H 0.132133 0.478855 0.377160 0.047 Uiso 1 1 calc R U . . .
C32 C 0.23612(12) 0.5609(3) 0.42890(15) 0.0382(8) Uani 1 1 d . . . . .
H23 H 0.258488 0.618767 0.423083 0.046 Uiso 1 1 calc R U . . .
C31 C 0.19361(13) 0.5620(3) 0.39382(17) 0.0457(9) Uani 1 1 d . . . . .
H22 H 0.186960 0.621603 0.364560 0.055 Uiso 1 1 calc R U . . .
C41 C 0.35983(13) 0.3240(4) 0.9149(2) 0.0508(10) Uani 1 1 d . . . . .
C43 C 0.36800(13) 0.1567(4) 0.8541(2) 0.0509(10) Uani 1 1 d . . . . .
C22 C 0.50523(12) 0.3261(4) 0.45278(15) 0.0440(9) Uani 1 1 d . . . . .
H34 H 0.510242 0.407237 0.460925 0.053 Uiso 1 1 calc R U . . .
C24 C 0.52260(14) 0.1546(4) 0.40200(17) 0.0510(10) Uani 1 1 d . . . . .
H32 H 0.539997 0.116188 0.374820 0.061 Uiso 1 1 calc R U . . .
C26 C 0.46527(15) 0.1489(4) 0.46953(18) 0.0535(10) Uani 1 1 d . . . . .
H30 H 0.443169 0.106622 0.488547 0.064 Uiso 1 1 calc R U . . .
C25 C 0.49122(16) 0.0900(4) 0.4279(2) 0.0617(12) Uani 1 1 d . . . . .
H31 H 0.486611 0.009102 0.418917 0.074 Uiso 1 1 calc R U . . .
C23 C 0.53044(14) 0.2706(4) 0.41276(17) 0.0498(10) Uani 1 1 d . . . . .
H33 H 0.552519 0.312407 0.393455 0.060 Uiso 1 1 calc R U . . .
C47 C 0.38253(15) 0.1378(5) 0.9628(2) 0.0695(15) Uani 1 1 d . . . . .
C39 C 0.34387(16) 0.3426(5) 0.8046(2) 0.0717(15) Uani 1 1 d . . . . .
C45 C 0.35758(18) 0.2783(5) 0.8624(3) 0.0230(11) Uani 0.5 1 d . . P . .
C46 C 0.3794(2) 0.0874(6) 0.9029(4) 0.048(2) Uani 0.5 1 d . . P . .
C48 C 0.3732(2) 0.2487(7) 0.9690(3) 0.0396(16) Uani 0.5 1 d . . P . .
V1 V 0.38750(10) 0.5236(3) 0.61131(13) 0.0181(6) Uani 0.15 1 d . . P . .
O1 O 0.4038(5) 0.6404(12) 0.5821(6) 0.028(3) Uani 0.15 1 d . . P . .
C50 C 0.43507(16) 0.9437(5) 0.7488(2) 0.0686(14) Uani 1 1 d . . . . .
C54 C 0.4840(3) 0.9823(8) 0.7572(3) 0.0425(17) Uani 0.5 1 d . . P . .
C49 C 0.4825(3) 0.9057(10) 0.7557(4) 0.059(2) Uani 0.5 1 d . . P . .
C51 C 0.4235(3) 1.0505(9) 0.7257(3) 0.058(2) Uani 0.5 1 d . . P . .
C53 C 0.4962(3) 1.0920(7) 0.7797(5) 0.066(3) Uani 0.5 1 d . . P . .
C52 C 0.4579(3) 1.1272(9) 0.7122(5) 0.065(2) Uani 0.5 1 d . . P . .
C44 C 0.3572(3) 0.2080(10) 0.8007(4) 0.065(2) Uani 0.5 1 d . . P . .
C40 C 0.3452(3) 0.3851(10) 0.8525(5) 0.068(3) Uani 0.5 1 d . . P . .
C42 C 0.3692(3) 0.2098(10) 0.9092(5) 0.072(3) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
V2 N2 2.086(2) . ?
V2 O2 1.591(2) . ?
V2 N3 2.069(2) . ?
V2 N4 2.055(2) . ?
V2 N1 2.076(2) . ?
V2 V1 0.997(3) . ?
N2 C8 1.387(4) . ?
N2 C11 1.382(3) . ?
N2 V1 1.967(4) . ?
N3 C13 1.384(3) . ?
N3 C16 1.386(4) . ?
N3 V1 2.080(4) . ?
N4 C18 1.384(4) . ?
N4 C1 1.381(4) . ?
N4 V1 2.163(4) . ?
N1 C6 1.384(4) . ?
N1 C3 1.380(3) . ?
N1 V1 2.055(4) . ?
C8 C7 1.394(4) . ?
C8 C9 1.436(4) . ?
C11 C10 1.441(4) . ?
C11 C12 1.392(4) . ?
C7 C6 1.387(4) . ?
C7 C33 1.499(4) . ?
C6 C5 1.433(4) . ?
C14 H25 0.9500 . ?
C14 C13 1.434(4) . ?
C14 C15 1.348(4) . ?
C13 C12 1.399(4) . ?
C2 C2 1.495(5) 2_656 ?
C2 C3 1.391(4) . ?
C2 C1 1.397(4) . ?
C3 C4 1.441(4) . ?
C10 H15 0.9500 . ?
C10 C9 1.358(4) . ?
C16 C17 1.390(4) . ?
C16 C15 1.435(4) . ?
C28 H19 0.9500 . ?
C28 C27 1.388(4) . ?
C28 C29 1.389(4) . ?
C18 C17 1.394(4) . ?
C18 C19 1.439(4) . ?
C12 C27 1.499(4) . ?
C33 C38 1.393(4) . ?
C33 C34 1.392(4) . ?
C9 H14 0.9500 . ?
C1 C20 1.437(4) . ?
C17 C21 1.503(4) . ?
C27 C32 1.385(4) . ?
C4 H3 0.9500 . ?
C4 C5 1.343(4) . ?
C5 H4 0.9500 . ?
C15 H26 0.9500 . ?
C19 H36 0.9500 . ?
C19 C20 1.355(4) . ?
C29 H20 0.9500 . ?
C29 C30 1.382(5) . ?
C37 H11 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C36 1.381(5) . ?
C20 H37 0.9500 . ?
C35 H9 0.9500 . ?
C35 C34 1.388(5) . ?
C35 C36 1.382(5) . ?
C38 H12 0.9500 . ?
C34 H8 0.9500 . ?
C36 H10 0.9500 . ?
C21 C22 1.405(5) . ?
C21 C26 1.366(6) . ?
C30 H21 0.9500 . ?
C30 C31 1.379(5) . ?
C32 H23 0.9500 . ?
C32 C31 1.392(4) . ?
C31 H22 0.9500 . ?
C41 C45 1.288(7) . ?
C41 C48 1.504(8) . ?
C41 C40 1.583(12) . ?
C41 C42 1.339(13) . ?
C43 C45 1.435(7) . ?
C43 C46 1.363(9) . ?
C43 C44 1.341(11) . ?
C43 C42 1.378(12) . ?
C22 H34 0.9500 . ?
C22 C23 1.386(5) . ?
C24 H32 0.9500 . ?
C24 C25 1.363(6) . ?
C24 C23 1.358(6) . ?
C26 H30 0.9500 . ?
C26 C25 1.442(6) . ?
C25 H31 0.9500 . ?
C23 H33 0.9500 . ?
C47 C46 1.461(11) . ?
C47 C48 1.304(10) . ?
C47 C42 1.474(11) . ?
C39 C45 1.506(7) . ?
C39 C44 1.586(13) . ?
C39 C40 1.179(11) . ?
C45 C44 1.604(11) . ?
C45 C40 1.282(13) . ?
C45 C42 1.323(12) . ?
C46 C42 1.436(14) . ?
C48 C42 1.412(13) . ?
V1 O1 1.583(13) . ?
C50 C54 1.490(9) . ?
C50 C49 1.446(10) . ?
C50 C51 1.349(11) . ?
C54 C54 1.027(15) 2_656 ?
C54 C49 0.874(11) . ?
C54 C49 1.369(10) 2_656 ?
C54 C51 1.986(11) . ?
C54 C53 1.644(12) 2_656 ?
C54 C53 1.378(12) . ?
C54 C52 2.038(13) . ?
C49 C49 1.086(19) 2_656 ?
C51 C52 1.393(14) . ?
C53 C53 1.38(2) 2_656 ?
C53 C52 1.394(13) 2_656 ?
C53 C52 1.824(14) . ?

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
O2 V2 N2 104.76(11) . . ?
O2 V2 N3 104.17(11) . . ?
O2 V2 N4 103.64(11) . . ?
O2 V2 N1 104.30(11) . . ?
N3 V2 N2 85.94(9) . . ?
N3 V2 N1 151.51(10) . . ?
N4 V2 N2 151.60(10) . . ?
N4 V2 N3 87.51(9) . . ?
N4 V2 N1 86.72(9) . . ?
N1 V2 N2 86.00(9) . . ?
V1 V2 N2 69.18(19) . . ?
V1 V2 O2 173.9(2) . . ?
V1 V2 N3 76.72(18) . . ?
V1 V2 N4 82.42(19) . . ?
V1 V2 N1 74.87(18) . . ?
C8 N2 V2 126.29(18) . . ?
C8 N2 V1 125.3(2) . . ?
C11 N2 V2 126.24(19) . . ?
C11 N2 C8 105.4(2) . . ?
C11 N2 V1 126.0(2) . . ?
V1 N2 V2 28.30(10) . . ?
V2 N3 V1 27.82(10) . . ?
C13 N3 V2 126.06(19) . . ?
C13 N3 C16 105.8(2) . . ?
C13 N3 V1 124.2(2) . . ?
C16 N3 V2 125.60(18) . . ?
C16 N3 V1 127.5(2) . . ?
V2 N4 V1 27.20(9) . . ?
C18 N4 V2 125.96(19) . . ?
C18 N4 V1 125.5(2) . . ?
C1 N4 V2 125.39(19) . . ?
C1 N4 C18 105.7(2) . . ?
C1 N4 V1 126.8(2) . . ?
C6 N1 V2 126.50(18) . . ?
C6 N1 V1 122.67(19) . . ?
C3 N1 V2 125.32(19) . . ?
C3 N1 C6 106.1(2) . . ?
C3 N1 V1 128.4(2) . . ?
V1 N1 V2 27.94(10) . . ?
N2 C8 C7 125.5(3) . . ?
N2 C8 C9 110.3(2) . . ?
C7 C8 C9 124.2(3) . . ?
N2 C11 C10 110.2(2) . . ?
N2 C11 C12 125.9(3) . . ?
C12 C11 C10 123.9(3) . . ?
C8 C7 C33 117.7(2) . . ?
C6 C7 C8 124.2(3) . . ?
C6 C7 C33 118.0(2) . . ?
N1 C6 C7 126.0(2) . . ?
N1 C6 C5 109.3(2) . . ?
C7 C6 C5 124.7(3) . . ?
C13 C14 H25 126.4 . . ?
C15 C14 H25 126.4 . . ?
C15 C14 C13 107.2(2) . . ?
N3 C13 C14 109.8(3) . . ?
N3 C13 C12 125.4(3) . . ?
C12 C13 C14 124.7(2) . . ?
C3 C2 C2 117.4(3) . 2_656 ?
C3 C2 C1 124.0(2) . . ?
C1 C2 C2 118.6(3) . 2_656 ?
N1 C3 C2 126.1(3) . . ?
N1 C3 C4 109.6(2) . . ?
C2 C3 C4 124.3(3) . . ?
C11 C10 H15 126.4 . . ?
C9 C10 C11 107.1(2) . . ?
C9 C10 H15 126.4 . . ?
N3 C16 C17 125.8(3) . . ?
N3 C16 C15 109.4(2) . . ?
C17 C16 C15 124.8(3) . . ?
C27 C28 H19 119.6 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H19 119.6 . . ?
N4 C18 C17 125.6(3) . . ?
N4 C18 C19 110.0(2) . . ?
C17 C18 C19 124.4(3) . . ?
C11 C12 C13 123.9(3) . . ?
C11 C12 C27 116.2(3) . . ?
C13 C12 C27 119.8(2) . . ?
C38 C33 C7 119.5(3) . . ?
C34 C33 C7 121.6(3) . . ?
C34 C33 C38 118.9(3) . . ?
C8 C9 H14 126.5 . . ?
C10 C9 C8 107.0(3) . . ?
C10 C9 H14 126.5 . . ?
N4 C1 C2 125.3(3) . . ?
N4 C1 C20 109.9(3) . . ?
C2 C1 C20 124.8(3) . . ?
C16 C17 C18 124.6(3) . . ?
C16 C17 C21 117.7(3) . . ?
C18 C17 C21 117.6(3) . . ?
C28 C27 C12 120.0(3) . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 C12 120.8(3) . . ?
C3 C4 H3 126.5 . . ?
C5 C4 C3 107.1(2) . . ?
C5 C4 H3 126.5 . . ?
C6 C5 H4 126.0 . . ?
C4 C5 C6 107.9(3) . . ?
C4 C5 H4 126.0 . . ?
C14 C15 C16 107.7(3) . . ?
C14 C15 H26 126.1 . . ?
C16 C15 H26 126.1 . . ?
C18 C19 H36 126.5 . . ?
C20 C19 C18 106.9(3) . . ?
C20 C19 H36 126.5 . . ?
C28 C29 H20 120.1 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H20 120.1 . . ?
C38 C37 H11 120.0 . . ?
C36 C37 H11 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C1 C20 H37 126.3 . . ?
C19 C20 C1 107.5(3) . . ?
C19 C20 H37 126.3 . . ?
C34 C35 H9 119.9 . . ?
C36 C35 H9 119.9 . . ?
C36 C35 C34 120.2(3) . . ?
C33 C38 H12 119.8 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H12 119.8 . . ?
C33 C34 H8 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H8 119.8 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H10 120.0 . . ?
C35 C36 H10 120.0 . . ?
C22 C21 C17 120.5(3) . . ?
C26 C21 C17 120.6(4) . . ?
C26 C21 C22 118.9(3) . . ?
C29 C30 H21 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H21 120.1 . . ?
C27 C32 H23 120.0 . . ?
C27 C32 C31 120.1(3) . . ?
C31 C32 H23 120.0 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H22 119.7 . . ?
C32 C31 H22 119.7 . . ?
C45 C41 C48 119.7(5) . . ?
C45 C41 C40 51.8(5) . . ?
C45 C41 C42 60.4(6) . . ?
C48 C41 C40 171.3(6) . . ?
C42 C41 C48 59.2(6) . . ?
C42 C41 C40 112.2(7) . . ?
C46 C43 C45 119.3(5) . . ?
C46 C43 C42 63.2(6) . . ?
C44 C43 C45 70.5(6) . . ?
C44 C43 C46 170.2(7) . . ?
C44 C43 C42 126.5(7) . . ?
C42 C43 C45 56.1(5) . . ?
C21 C22 H34 119.2 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H34 119.2 . . ?
C25 C24 H32 118.1 . . ?
C23 C24 H32 118.1 . . ?
C23 C24 C25 123.8(4) . . ?
C21 C26 H30 120.0 . . ?
C21 C26 C25 120.1(4) . . ?
C25 C26 H30 120.0 . . ?
C24 C25 C26 117.7(4) . . ?
C24 C25 H31 121.2 . . ?
C26 C25 H31 121.2 . . ?
C22 C23 H33 121.0 . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 H33 121.0 . . ?
C46 C47 C42 58.6(6) . . ?
C48 C47 C46 119.3(5) . . ?
C48 C47 C42 60.7(6) . . ?
C45 C39 C44 62.4(5) . . ?
C40 C39 C45 55.4(6) . . ?
C40 C39 C44 117.9(8) . . ?
C41 C45 C43 121.5(5) . . ?
C41 C45 C39 125.3(5) . . ?
C41 C45 C44 173.4(6) . . ?
C41 C45 C42 61.7(6) . . ?
C43 C45 C39 113.2(5) . . ?
C43 C45 C44 52.0(5) . . ?
C39 C45 C44 61.2(5) . . ?
C40 C45 C41 76.1(6) . . ?
C40 C45 C43 162.4(7) . . ?
C40 C45 C39 49.2(5) . . ?
C40 C45 C44 110.5(7) . . ?
C40 C45 C42 137.7(9) . . ?
C42 C45 C43 59.8(6) . . ?
C42 C45 C39 172.9(8) . . ?
C42 C45 C44 111.8(8) . . ?
C43 C46 C47 120.0(6) . . ?
C43 C46 C42 58.9(5) . . ?
C42 C46 C47 61.2(6) . . ?
C47 C48 C41 120.2(6) . . ?
C47 C48 C42 65.6(6) . . ?
C42 C48 C41 54.6(5) . . ?
V2 V1 N2 82.5(2) . . ?
V2 V1 N3 75.47(19) . . ?
V2 V1 N4 70.37(18) . . ?
V2 V1 N1 77.19(19) . . ?
V2 V1 O1 173.9(6) . . ?
N2 V1 N3 88.79(15) . . ?
N2 V1 N4 152.9(2) . . ?
N2 V1 N1 89.76(15) . . ?
N3 V1 N4 84.45(14) . . ?
N1 V1 N3 152.6(2) . . ?
N1 V1 N4 84.47(14) . . ?
O1 V1 N2 103.2(5) . . ?
O1 V1 N3 102.4(5) . . ?
O1 V1 N4 103.9(5) . . ?
O1 V1 N1 104.6(5) . . ?
C49 C50 C54 34.6(4) . . ?
C51 C50 C54 88.6(6) . . ?
C51 C50 C49 120.3(7) . . ?
C50 C54 C51 42.8(4) . . ?
C50 C54 C53 123.5(6) . 2_656 ?
C50 C54 C52 82.9(5) . . ?
C54 C54 C50 149.2(10) 2_656 . ?
C54 C54 C49 39.6(5) 2_656 2_656 ?
C54 C54 C51 133.9(9) 2_656 . ?
C54 C54 C53 84.9(6) 2_656 . ?
C54 C54 C53 56.6(5) 2_656 2_656 ?
C54 C54 C52 98.3(6) 2_656 . ?
C49 C54 C50 70.0(9) . . ?
C49 C54 C50 119.1(7) 2_656 . ?
C49 C54 C54 91.8(9) . 2_656 ?
C49 C54 C49 52.4(11) . 2_656 ?
C49 C54 C51 109.7(10) . . ?
C49 C54 C51 143.4(6) 2_656 . ?
C49 C54 C53 119.7(7) 2_656 . ?
C49 C54 C53 94.1(7) 2_656 2_656 ?
C49 C54 C53 158.1(12) . . ?
C49 C54 C53 139.3(11) . 2_656 ?
C49 C54 C52 130.2(7) 2_656 . ?
C49 C54 C52 140.8(10) . . ?
C51 C54 C52 40.5(4) . . ?
C53 C54 C50 121.1(7) . . ?
C53 C54 C51 87.6(6) . . ?
C53 C54 C51 82.8(6) 2_656 . ?
C53 C54 C53 53.6(9) . 2_656 ?
C53 C54 C52 42.9(5) 2_656 . ?
C53 C54 C52 61.0(6) . . ?
C54 C49 C50 119.3(7) 2_656 . ?
C54 C49 C50 75.4(10) . . ?
C54 C49 C54 48.6(9) . 2_656 ?
C54 C49 C49 88.0(9) . 2_656 ?
C49 C49 C50 153.6(10) 2_656 . ?
C49 C49 C54 39.6(5) 2_656 2_656 ?
C50 C51 C54 48.6(4) . . ?
C50 C51 C52 119.7(8) . . ?
C52 C51 C54 71.7(6) . . ?
C54 C53 C54 38.5(6) . 2_656 ?
C54 C53 C53 73.1(6) . 2_656 ?
C54 C53 C52 120.8(9) . 2_656 ?
C54 C53 C52 77.7(6) . . ?
C54 C53 C52 87.9(6) 2_656 . ?
C53 C53 C54 53.3(5) 2_656 2_656 ?
C53 C53 C52 49.2(7) 2_656 . ?
C53 C53 C52 82.1(9) 2_656 2_656 ?
C52 C53 C54 83.8(7) 2_656 2_656 ?
C52 C53 C52 122.2(8) 2_656 . ?
C51 C52 C54 67.8(6) . . ?
C51 C52 C53 93.9(7) . . ?
C51 C52 C53 120.1(9) . 2_656 ?
C53 C52 C54 53.3(5) 2_656 . ?
C53 C52 C54 41.4(4) . . ?
C53 C52 C53 48.7(8) 2_656 . ?
C43 C44 C39 113.8(7) . . ?
C43 C44 C45 57.5(5) . . ?
C39 C44 C45 56.3(5) . . ?
C39 C40 C41 127.5(9) . . ?
C39 C40 C45 75.3(8) . . ?
C45 C40 C41 52.1(5) . . ?
C41 C42 C43 122.0(8) . . ?
C41 C42 C47 119.9(9) . . ?
C41 C42 C46 179.8(11) . . ?
C41 C42 C48 66.2(7) . . ?
C43 C42 C47 118.1(9) . . ?
C43 C42 C46 57.9(7) . . ?
C43 C42 C48 171.7(10) . . ?
C45 C42 C41 57.9(6) . . ?
C45 C42 C43 64.2(6) . . ?
C45 C42 C47 177.6(11) . . ?
C45 C42 C46 122.0(10) . . ?
C45 C42 C48 124.1(10) . . ?
C46 C42 C47 60.2(6) . . ?
C48 C42 C47 53.6(5) . . ?
C48 C42 C46 113.9(9) . . ?

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
V2 N2 C8 C7 15.3(4) . . . . ?
V2 N2 C8 C9 -165.52(19) . . . . ?
V2 N2 C11 C10 165.57(19) . . . . ?
V2 N2 C11 C12 -12.5(4) . . . . ?
V2 N3 C13 C14 -162.4(2) . . . . ?
V2 N3 C13 C12 20.8(4) . . . . ?
V2 N3 C16 C17 -15.9(4) . . . . ?
V2 N3 C16 C15 163.0(2) . . . . ?
V2 N4 C18 C17 17.4(4) . . . . ?
V2 N4 C18 C19 -160.6(2) . . . . ?
V2 N4 C1 C2 -21.6(4) . . . . ?
V2 N4 C1 C20 160.3(2) . . . . ?
V2 N1 C6 C7 -14.2(4) . . . . ?
V2 N1 C6 C5 164.7(2) . . . . ?
V2 N1 C3 C2 12.6(4) . . . . ?
V2 N1 C3 C4 -165.7(2) . . . . ?
N2 V2 V1 N3 -90.69(12) . . . . ?
N2 V2 V1 N4 -179.90(12) . . . . ?
N2 V2 V1 N1 91.46(12) . . . . ?
N2 C8 C7 C6 3.8(5) . . . . ?
N2 C8 C7 C33 -174.6(3) . . . . ?
N2 C8 C9 C10 0.7(3) . . . . ?
N2 C11 C10 C9 -0.8(3) . . . . ?
N2 C11 C12 C13 -5.1(5) . . . . ?
N2 C11 C12 C27 173.9(3) . . . . ?
N3 V2 V1 N2 90.69(12) . . . . ?
N3 V2 V1 N4 -89.22(10) . . . . ?
N3 V2 V1 N1 -177.85(13) . . . . ?
N3 C13 C12 C11 0.9(5) . . . . ?
N3 C13 C12 C27 -178.1(3) . . . . ?
N3 C16 C17 C18 1.7(5) . . . . ?
N3 C16 C17 C21 -177.7(3) . . . . ?
N3 C16 C15 C14 -0.6(4) . . . . ?
N4 V2 V1 N2 179.90(12) . . . . ?
N4 V2 V1 N3 89.22(10) . . . . ?
N4 V2 V1 N1 -88.63(10) . . . . ?
N4 C18 C17 C16 -2.4(5) . . . . ?
N4 C18 C17 C21 177.0(3) . . . . ?
N4 C18 C19 C20 0.0(4) . . . . ?
N4 C1 C20 C19 1.2(4) . . . . ?
N1 V2 V1 N2 -91.46(12) . . . . ?
N1 V2 V1 N3 177.85(13) . . . . ?
N1 V2 V1 N4 88.63(10) . . . . ?
N1 C6 C5 C4 0.4(4) . . . . ?
N1 C3 C4 C5 1.7(4) . . . . ?
C8 N2 C11 C10 1.1(3) . . . . ?
C8 N2 C11 C12 -176.9(3) . . . . ?
C8 C7 C6 N1 -4.4(5) . . . . ?
C8 C7 C6 C5 176.8(3) . . . . ?
C8 C7 C33 C38 67.8(4) . . . . ?
C8 C7 C33 C34 -114.1(3) . . . . ?
C11 N2 C8 C7 179.7(3) . . . . ?
C11 N2 C8 C9 -1.1(3) . . . . ?
C11 C10 C9 C8 0.1(3) . . . . ?
C11 C12 C27 C28 -85.7(3) . . . . ?
C11 C12 C27 C32 88.5(4) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C7 C6 C5 C4 179.4(3) . . . . ?
C7 C33 C38 C37 178.6(3) . . . . ?
C7 C33 C34 C35 -177.7(3) . . . . ?
C6 N1 C3 C2 176.9(3) . . . . ?
C6 N1 C3 C4 -1.4(3) . . . . ?
C6 C7 C33 C38 -110.8(3) . . . . ?
C6 C7 C33 C34 67.3(4) . . . . ?
C14 C13 C12 C11 -175.6(3) . . . . ?
C14 C13 C12 C27 5.5(4) . . . . ?
C13 N3 C16 C17 -178.8(3) . . . . ?
C13 N3 C16 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C13 C12 C27 C28 93.3(4) . . . . ?
C13 C12 C27 C32 -92.4(4) . . . . ?
C2 C2 C3 N1 -177.8(3) 2_656 . . . ?
C2 C2 C3 C4 0.3(4) 2_656 . . . ?
C2 C2 C1 N4 -177.5(3) 2_656 . . . ?
C2 C2 C1 C20 0.3(4) 2_656 . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
C2 C1 C20 C19 -176.9(3) . . . . ?
C3 N1 C6 C7 -178.3(3) . . . . ?
C3 N1 C6 C5 0.7(3) . . . . ?
C3 C2 C1 N4 -0.9(5) . . . . ?
C3 C2 C1 C20 176.9(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C10 C11 C12 C13 177.1(3) . . . . ?
C10 C11 C12 C27 -3.9(4) . . . . ?
C16 N3 C13 C14 0.4(3) . . . . ?
C16 N3 C13 C12 -176.5(3) . . . . ?
C16 C17 C21 C22 104.5(4) . . . . ?
C16 C17 C21 C26 -74.8(4) . . . . ?
C28 C27 C32 C31 1.0(5) . . . . ?
C28 C29 C30 C31 1.0(5) . . . . ?
C18 N4 C1 C2 176.9(3) . . . . ?
C18 N4 C1 C20 -1.2(3) . . . . ?
C18 C17 C21 C22 -75.0(4) . . . . ?
C18 C17 C21 C26 105.8(4) . . . . ?
C18 C19 C20 C1 -0.7(4) . . . . ?
C12 C11 C10 C9 177.4(3) . . . . ?
C12 C27 C32 C31 -173.3(3) . . . . ?
C33 C7 C6 N1 174.0(3) . . . . ?
C33 C7 C6 C5 -4.8(5) . . . . ?
C9 C8 C7 C6 -175.3(3) . . . . ?
C9 C8 C7 C33 6.3(4) . . . . ?
C1 N4 C18 C17 178.8(3) . . . . ?
C1 N4 C18 C19 0.7(3) . . . . ?
C1 C2 C3 N1 5.6(5) . . . . ?
C1 C2 C3 C4 -176.4(3) . . . . ?
C17 C16 C15 C14 178.3(3) . . . . ?
C17 C18 C19 C20 -178.1(3) . . . . ?
C17 C21 C22 C23 -179.5(3) . . . . ?
C17 C21 C26 C25 179.5(3) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C27 C32 C31 C30 -0.9(6) . . . . ?
C15 C14 C13 N3 -0.8(3) . . . . ?
C15 C14 C13 C12 176.1(3) . . . . ?
C15 C16 C17 C18 -177.0(3) . . . . ?
C15 C16 C17 C21 3.6(5) . . . . ?
C19 C18 C17 C16 175.4(3) . . . . ?
C19 C18 C17 C21 -5.2(5) . . . . ?
C29 C28 C27 C12 174.2(3) . . . . ?
C29 C28 C27 C32 -0.2(5) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C38 C33 C34 C35 0.4(4) . . . . ?
C38 C37 C36 C35 0.8(5) . . . . ?
C34 C33 C38 C37 0.5(4) . . . . ?
C34 C35 C36 C37 0.1(5) . . . . ?
C36 C37 C38 C33 -1.0(4) . . . . ?
C36 C35 C34 C33 -0.7(5) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C21 C26 C25 C24 0.2(6) . . . . ?
C41 C45 C40 C39 179.1(6) . . . . ?
C41 C45 C42 C43 -179.0(5) . . . . ?
C41 C45 C42 C46 -179.7(9) . . . . ?
C41 C45 C42 C48 -0.5(7) . . . . ?
C41 C48 C42 C47 179.6(6) . . . . ?
C41 C48 C42 C45 0.5(6) . . . . ?
C41 C48 C42 C46 179.8(9) . . . . ?
C43 C45 C44 C39 178.5(6) . . . . ?
C43 C45 C40 C41 176(2) . . . . ?
C43 C45 C40 C39 -5(2) . . . . ?
C43 C45 C42 C41 179.0(5) . . . . ?
C43 C45 C42 C46 -0.7(6) . . . . ?
C43 C45 C42 C48 178.5(10) . . . . ?
C43 C46 C42 C47 -178.4(6) . . . . ?
C43 C46 C42 C45 0.8(7) . . . . ?
C43 C46 C42 C48 -178.6(8) . . . . ?
C22 C21 C26 C25 0.2(6) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C25 C24 C23 C22 0.5(6) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C47 C46 C42 C43 178.4(6) . . . . ?
C47 C46 C42 C45 179.2(9) . . . . ?
C47 C46 C42 C48 -0.1(6) . . . . ?
C47 C48 C42 C41 -179.6(6) . . . . ?
C47 C48 C42 C45 -179.1(9) . . . . ?
C47 C48 C42 C46 0.2(6) . . . . ?
C39 C45 C44 C43 -178.5(6) . . . . ?
C39 C45 C40 C41 -179.1(6) . . . . ?
C45 C41 C48 C47 0.0(8) . . . . ?
C45 C41 C48 C42 -0.5(6) . . . . ?
C45 C41 C40 C39 -1.1(7) . . . . ?
C45 C41 C42 C43 1.0(6) . . . . ?
C45 C41 C42 C47 179.2(9) . . . . ?
C45 C41 C42 C48 179.5(6) . . . . ?
C45 C43 C46 C47 -2.3(8) . . . . ?
C45 C43 C46 C42 -0.7(6) . . . . ?
C45 C43 C44 C39 -1.4(5) . . . . ?
C45 C43 C42 C41 -1.0(5) . . . . ?
C45 C43 C42 C47 -179.1(9) . . . . ?
C45 C43 C42 C46 179.3(6) . . . . ?
C45 C39 C44 C43 1.4(5) . . . . ?
C45 C39 C40 C41 0.9(6) . . . . ?
C46 C43 C45 C41 1.7(7) . . . . ?
C46 C43 C45 C39 -177.7(5) . . . . ?
C46 C43 C45 C44 -179.2(7) . . . . ?
C46 C43 C45 C40 -174(2) . . . . ?
C46 C43 C45 C42 0.7(6) . . . . ?
C46 C43 C42 C41 179.7(9) . . . . ?
C46 C43 C42 C47 1.6(6) . . . . ?
C46 C43 C42 C45 -179.3(6) . . . . ?
C46 C47 C48 C41 -0.5(8) . . . . ?
C46 C47 C48 C42 -0.2(6) . . . . ?
C46 C47 C42 C41 -179.7(9) . . . . ?
C46 C47 C42 C43 -1.5(6) . . . . ?
C46 C47 C42 C48 179.8(7) . . . . ?
C48 C41 C45 C43 -0.5(7) . . . . ?
C48 C41 C45 C39 178.9(5) . . . . ?
C48 C41 C45 C40 178.1(6) . . . . ?
C48 C41 C45 C42 0.5(6) . . . . ?
C48 C41 C42 C43 -178.5(9) . . . . ?
C48 C41 C42 C47 -0.4(5) . . . . ?
C48 C41 C42 C45 -179.5(6) . . . . ?
C48 C47 C46 C43 1.7(9) . . . . ?
C48 C47 C46 C42 0.2(7) . . . . ?
C48 C47 C42 C41 0.4(6) . . . . ?
C48 C47 C42 C43 178.6(8) . . . . ?
C48 C47 C42 C46 -179.8(7) . . . . ?
V1 N2 C8 C7 -19.8(4) . . . . ?
V1 N2 C8 C9 159.4(2) . . . . ?
V1 N2 C11 C10 -159.2(2) . . . . ?
V1 N2 C11 C12 22.7(4) . . . . ?
V1 N3 C13 C14 163.5(2) . . . . ?
V1 N3 C13 C12 -13.4(4) . . . . ?
V1 N3 C16 C17 18.8(5) . . . . ?
V1 N3 C16 C15 -162.3(2) . . . . ?
V1 N4 C18 C17 -16.2(5) . . . . ?
V1 N4 C18 C19 165.7(2) . . . . ?
V1 N4 C1 C2 12.2(4) . . . . ?
V1 N4 C1 C20 -165.9(2) . . . . ?
V1 N1 C6 C7 19.5(4) . . . . ?
V1 N1 C6 C5 -161.5(2) . . . . ?
V1 N1 C3 C2 -22.3(4) . . . . ?
V1 N1 C3 C4 159.4(2) . . . . ?
C50 C54 C49 C54 154.6(10) . . . 2_656 ?
C50 C54 C49 C49 159.3(12) . . . 2_656 ?
C50 C54 C53 C54 -162.4(13) . . . 2_656 ?
C50 C54 C53 C53 -110.8(9) . . . 2_656 ?
C50 C54 C53 C52 -60.0(8) . . . . ?
C50 C54 C53 C52 179.6(8) . . . 2_656 ?
C50 C51 C52 C54 -8.2(7) . . . . ?
C50 C51 C52 C53 2.6(14) . . . 2_656 ?
C50 C51 C52 C53 -41.0(9) . . . . ?
C54 C50 C49 C54 -21.6(9) . . . 2_656 ?
C54 C50 C49 C49 -52.7(18) . . . 2_656 ?
C54 C50 C51 C52 10.4(9) . . . . ?
C54 C54 C49 C50 -154.6(10) 2_656 . . . ?
C54 C54 C49 C49 4.7(14) 2_656 . . 2_656 ?
C54 C54 C53 C53 51.6(10) 2_656 . . 2_656 ?
C54 C54 C53 C52 -17.9(13) 2_656 . . 2_656 ?
C54 C54 C53 C52 102.4(9) 2_656 . . . ?
C54 C51 C52 C53 10.7(9) . . . 2_656 ?
C54 C51 C52 C53 -32.8(5) . . . . ?
C54 C53 C52 C54 37.5(6) 2_656 . . . ?
C54 C53 C52 C51 49.4(7) . . . . ?
C54 C53 C52 C51 86.8(7) 2_656 . . . ?
C54 C53 C52 C53 -40.7(6) 2_656 . . 2_656 ?
C54 C53 C52 C53 -78.2(6) . . . 2_656 ?
C49 C50 C54 C54 56.9(12) . . . 2_656 ?
C49 C50 C54 C49 18.7(12) . . . 2_656 ?
C49 C50 C54 C51 157.4(10) . . . . ?
C49 C50 C54 C53 136.5(13) . . . 2_656 ?
C49 C50 C54 C53 -159.0(14) . . . . ?
C49 C50 C54 C52 151.2(10) . . . . ?
C49 C50 C51 C54 -14.6(7) . . . . ?
C49 C50 C51 C52 -4.2(12) . . . . ?
C49 C54 C49 C50 -159.3(12) 2_656 . . . ?
C49 C54 C49 C54 -4.7(15) 2_656 . . 2_656 ?
C49 C54 C53 C54 82(3) . . . 2_656 ?
C49 C54 C53 C54 19.8(7) 2_656 . . 2_656 ?
C49 C54 C53 C53 71.4(10) 2_656 . . 2_656 ?
C49 C54 C53 C53 134(3) . . . 2_656 ?
C49 C54 C53 C52 64(4) . . . 2_656 ?
C49 C54 C53 C52 122.2(8) 2_656 . . . ?
C49 C54 C53 C52 -175(3) . . . . ?
C49 C54 C53 C52 1.9(14) 2_656 . . 2_656 ?
C51 C50 C54 C54 -100.5(15) . . . 2_656 ?
C51 C50 C54 C49 -157.4(10) . . . . ?
C51 C50 C54 C49 -138.7(7) . . . 2_656 ?
C51 C50 C54 C53 43.6(9) . . . . ?
C51 C50 C54 C53 -20.9(8) . . . 2_656 ?
C51 C50 C54 C52 -6.2(5) . . . . ?
C51 C50 C49 C54 4.8(12) . . . 2_656 ?
C51 C50 C49 C54 26.4(12) . . . . ?
C51 C50 C49 C49 -26(3) . . . 2_656 ?
C51 C54 C49 C50 -16.1(7) . . . . ?
C51 C54 C49 C54 138.5(13) . . . 2_656 ?
C51 C54 C49 C49 143.2(9) . . . 2_656 ?
C51 C54 C53 C54 -134.5(10) . . . 2_656 ?
C51 C54 C53 C53 -82.9(7) . . . 2_656 ?
C51 C54 C53 C52 -32.1(5) . . . . ?
C51 C54 C53 C52 -152.5(10) . . . 2_656 ?
C53 C54 C49 C50 125(3) . . . . ?
C53 C54 C49 C50 -118.4(14) 2_656 . . . ?
C53 C54 C49 C54 -81(3) . . . 2_656 ?
C53 C54 C49 C54 36.2(10) 2_656 . . 2_656 ?
C53 C54 C49 C49 41(2) 2_656 . . 2_656 ?
C53 C54 C49 C49 -76(4) . . . 2_656 ?
C53 C54 C53 C54 -51.6(10) 2_656 . . 2_656 ?
C53 C54 C53 C52 50.8(6) 2_656 . . . ?
C53 C54 C53 C52 -69.6(11) 2_656 . . 2_656 ?
C53 C53 C52 C54 78.2(6) 2_656 . . . ?
C53 C53 C52 C51 127.5(8) 2_656 . . . ?
C52 C54 C49 C50 -49.1(15) . . . . ?
C52 C54 C49 C54 105.4(19) . . . 2_656 ?
C52 C54 C49 C49 110.1(15) . . . 2_656 ?
C52 C54 C53 C54 -102.4(9) . . . 2_656 ?
C52 C54 C53 C53 -50.8(6) . . . 2_656 ?
C52 C54 C53 C52 -120.3(11) . . . 2_656 ?
C52 C53 C52 C54 118.8(12) 2_656 . . . ?
C52 C53 C52 C51 168.1(9) 2_656 . . . ?
C52 C53 C52 C53 40.6(12) 2_656 . . 2_656 ?
C44 C43 C45 C41 -179.1(7) . . . . ?
C44 C43 C45 C39 1.4(5) . . . . ?
C44 C43 C45 C40 5(2) . . . . ?
C44 C43 C45 C42 179.9(7) . . . . ?
C44 C43 C42 C41 -1.1(11) . . . . ?
C44 C43 C42 C47 -179.2(6) . . . . ?
C44 C43 C42 C45 -0.1(8) . . . . ?
C44 C43 C42 C46 179.2(7) . . . . ?
C44 C39 C45 C41 179.3(7) . . . . ?
C44 C39 C45 C43 -1.3(5) . . . . ?
C44 C39 C45 C40 -179.7(8) . . . . ?
C44 C39 C40 C41 1.2(12) . . . . ?
C44 C39 C40 C45 0.3(8) . . . . ?
C44 C45 C40 C41 -179.4(6) . . . . ?
C44 C45 C40 C39 -0.3(7) . . . . ?
C44 C45 C42 C41 179.1(6) . . . . ?
C44 C45 C42 C43 0.1(6) . . . . ?
C44 C45 C42 C46 -0.6(10) . . . . ?
C44 C45 C42 C48 178.6(7) . . . . ?
C40 C41 C45 C43 -178.6(7) . . . . ?
C40 C41 C45 C39 0.8(6) . . . . ?
C40 C41 C45 C42 -177.6(7) . . . . ?
C40 C41 C42 C43 3.1(10) . . . . ?
C40 C41 C42 C47 -178.8(6) . . . . ?
C40 C41 C42 C45 2.0(6) . . . . ?
C40 C41 C42 C48 -178.4(5) . . . . ?
C40 C39 C45 C41 -1.0(7) . . . . ?
C40 C39 C45 C43 178.4(7) . . . . ?
C40 C39 C45 C44 179.7(7) . . . . ?
C40 C39 C44 C43 1.1(10) . . . . ?
C40 C39 C44 C45 -0.3(7) . . . . ?
C40 C45 C44 C43 -178.2(7) . . . . ?
C40 C45 C44 C39 0.2(6) . . . . ?
C40 C45 C42 C41 -3.5(10) . . . . ?
C40 C45 C42 C43 177.5(10) . . . . ?
C40 C45 C42 C46 176.8(9) . . . . ?
C40 C45 C42 C48 -4.0(15) . . . . ?
C42 C41 C45 C43 -1.0(6) . . . . ?
C42 C41 C45 C39 178.4(7) . . . . ?
C42 C41 C45 C40 177.6(7) . . . . ?
C42 C41 C48 C47 0.4(6) . . . . ?
C42 C41 C40 C39 -3.3(11) . . . . ?
C42 C41 C40 C45 -2.2(7) . . . . ?
C42 C43 C45 C41 1.0(6) . . . . ?
C42 C43 C45 C39 -178.5(7) . . . . ?
C42 C43 C45 C44 -179.9(7) . . . . ?
C42 C43 C45 C40 -174(2) . . . . ?
C42 C43 C46 C47 -1.6(6) . . . . ?
C42 C43 C44 C39 -1.3(10) . . . . ?
C42 C43 C44 C45 0.1(7) . . . . ?
C42 C47 C46 C43 1.6(6) . . . . ?
C42 C47 C48 C41 -0.4(6) . . . . ?
C42 C45 C44 C43 -0.1(6) . . . . ?
C42 C45 C44 C39 178.4(6) . . . . ?
C42 C45 C40 C41 3.1(9) . . . . ?
C42 C45 C40 C39 -177.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
