# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_gz1504
_database_code_depnum_ccdc_archive 'CCDC 2267023'
loop_
_audit_author_name
_audit_author_address
'Michelle C. Neary'
;Hunter College, City University of New York
United States of America
;
_audit_update_record             
;
2023-06-01 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H23 Cl3 N3 O2 V, C4 H8 O'
_chemical_formula_sum            'C21 H31 Cl3 N3 O3 V'
_chemical_formula_weight         530.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4989(5)
_cell_length_b                   12.5715(5)
_cell_length_c                   15.7661(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2477.33(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9867
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      33.22

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.751
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7093
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80912
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         34.302
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10059
_reflns_number_gt                8527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.815
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    1.000

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.8434P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10059
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0800
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.27048(3) 0.65481(3) 0.67887(2) 0.01523(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29476(5) 0.82670(4) 0.62436(4) 0.02842(13) Uani 1 1 d . . . . .
Cl2 Cl 0.35675(6) 0.67958(6) 0.80232(4) 0.03455(15) Uani 1 1 d . . . . .
Cl3 Cl 0.23039(4) 0.47686(4) 0.71165(3) 0.01916(9) Uani 1 1 d . . . . .
N1 N 0.10650(14) 0.69305(14) 0.70406(12) 0.0171(3) Uani 1 1 d . . . . .
N2 N 0.18759(15) 0.62148(15) 0.56491(11) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.39100(15) 0.60636(16) 0.59066(12) 0.0193(4) Uani 1 1 d . . . . .
O1 O -0.06252(13) 0.69271(14) 0.65438(12) 0.0252(4) Uani 1 1 d . . . . .
O2 O 0.42664(16) 0.56026(17) 0.45581(12) 0.0321(4) Uani 1 1 d . . . . .
C11 C 0.04164(16) 0.67482(17) 0.64284(14) 0.0179(4) Uani 1 1 d . . . . .
C12 C -0.0728(2) 0.7290(2) 0.74288(19) 0.0296(5) Uani 1 1 d . . . . .
H12A H -0.117585 0.679160 0.776107 0.036 Uiso 1 1 calc R U . . .
H12B H -0.105343 0.800700 0.745332 0.036 Uiso 1 1 calc R U . . .
C13 C 0.04304(19) 0.73118(19) 0.77737(15) 0.0218(4) Uani 1 1 d . . . . .
H13A H 0.049455 0.678622 0.824712 0.026 Uiso 1 1 calc R U . . .
C14 C 0.08173(19) 0.8394(2) 0.80829(15) 0.0270(5) Uani 1 1 d . . . . .
H14A H 0.159803 0.832690 0.821092 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0253(3) 0.8687(3) 0.89089(19) 0.0481(9) Uani 1 1 d . . . . .
H15A H 0.056932 0.933887 0.914046 0.072 Uiso 1 1 calc R U . . .
H15B H 0.033628 0.810729 0.931880 0.072 Uiso 1 1 calc R U . . .
H15C H -0.050955 0.880474 0.879782 0.072 Uiso 1 1 calc R U . . .
C16 C 0.0691(2) 0.9274(2) 0.7432(2) 0.0327(6) Uani 1 1 d . . . . .
H16A H 0.098799 0.993654 0.765930 0.049 Uiso 1 1 calc R U . . .
H16B H -0.006970 0.937379 0.730450 0.049 Uiso 1 1 calc R U . . .
H16C H 0.107331 0.907927 0.691198 0.049 Uiso 1 1 calc R U . . .
C21 C 0.08165(17) 0.63450(17) 0.56160(14) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.0237(2) 0.6105(2) 0.48890(16) 0.0257(5) Uani 1 1 d . . . . .
H22A H -0.051610 0.620474 0.486674 0.031 Uiso 1 1 calc R U . . .
C23 C 0.0798(3) 0.5714(2) 0.41967(17) 0.0325(6) Uani 1 1 d . . . . .
H23A H 0.042247 0.553976 0.369157 0.039 Uiso 1 1 calc R U . . .
C24 C 0.1898(2) 0.5572(2) 0.42292(15) 0.0301(5) Uani 1 1 d . . . . .
H24A H 0.228404 0.530016 0.375773 0.036 Uiso 1 1 calc R U . . .
C25 C 0.24128(19) 0.58457(18) 0.49804(13) 0.0207(4) Uani 1 1 d . . . . .
C31 C 0.3565(2) 0.58203(18) 0.51679(14) 0.0218(4) Uani 1 1 d . . . . .
C32 C 0.5323(2) 0.5665(3) 0.49677(19) 0.0349(6) Uani 1 1 d . . . . .
H32A H 0.580301 0.614903 0.465062 0.042 Uiso 1 1 calc R U . . .
H32B H 0.565946 0.495337 0.499944 0.042 Uiso 1 1 calc R U . . .
C33 C 0.50952(19) 0.6102(2) 0.58602(17) 0.0267(5) Uani 1 1 d . . . . .
H33A H 0.532502 0.686320 0.587918 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5636(2) 0.5513(3) 0.6585(2) 0.0377(7) Uani 1 1 d . . . . .
H34A H 0.544143 0.588084 0.712561 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6857(3) 0.5598(4) 0.6471(3) 0.0682(13) Uani 1 1 d . . . . .
H35A H 0.706247 0.634961 0.643709 0.102 Uiso 1 1 calc R U . . .
H35B H 0.706944 0.523397 0.594828 0.102 Uiso 1 1 calc R U . . .
H35C H 0.721630 0.526650 0.695629 0.102 Uiso 1 1 calc R U . . .
C36 C 0.5291(3) 0.4368(3) 0.6658(3) 0.0513(9) Uani 1 1 d . . . . .
H36A H 0.451483 0.433531 0.674283 0.077 Uiso 1 1 calc R U . . .
H36B H 0.565311 0.403640 0.714183 0.077 Uiso 1 1 calc R U . . .
H36C H 0.548037 0.398693 0.613683 0.077 Uiso 1 1 calc R U . . .
O3 O 0.6804(2) 0.3526(2) 0.43428(16) 0.0514(6) Uani 1 1 d . . . . .
C41 C 0.7812(3) 0.3865(3) 0.4026(2) 0.0481(8) Uani 1 1 d . . . . .
H41A H 0.816218 0.435790 0.442969 0.058 Uiso 1 1 calc R U . . .
H41B H 0.772826 0.422916 0.347350 0.058 Uiso 1 1 calc R U . . .
C42 C 0.8454(3) 0.2862(3) 0.3929(2) 0.0434(7) Uani 1 1 d . . . . .
H42A H 0.922215 0.299506 0.404025 0.052 Uiso 1 1 calc R U . . .
H42B H 0.837380 0.256308 0.335158 0.052 Uiso 1 1 calc R U . . .
C43 C 0.7980(3) 0.2114(2) 0.4595(2) 0.0422(8) Uani 1 1 d . . . . .
H43A H 0.772159 0.144717 0.433086 0.051 Uiso 1 1 calc R U . . .
H43B H 0.851380 0.193814 0.503653 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7062(3) 0.2747(3) 0.4963(2) 0.0515(9) Uani 1 1 d . . . . .
H44A H 0.643951 0.227928 0.507275 0.062 Uiso 1 1 calc R U . . .
H44B H 0.727725 0.308906 0.550151 0.062 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 N2 2.1160(19) . ?
V1 N3 2.1388(19) . ?
V1 N1 2.1423(18) . ?
V1 Cl2 2.2467(7) . ?
V1 Cl1 2.3452(7) . ?
V1 Cl3 2.3500(6) . ?
N1 C11 1.281(3) . ?
N1 C13 1.482(3) . ?
N2 C25 1.333(3) . ?
N2 C21 1.335(3) . ?
N3 C31 1.279(3) . ?
N3 C33 1.484(3) . ?
O1 C11 1.334(3) . ?
O1 C12 1.474(3) . ?
O2 C31 1.330(3) . ?
O2 C32 1.472(4) . ?
C11 C21 1.465(3) . ?
C12 C13 1.547(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(3) . ?
C13 H13A 1.0000 . ?
C14 C16 1.517(4) . ?
C14 C15 1.526(4) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.389(3) . ?
C22 C23 1.388(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24A 0.9500 . ?
C25 C31 1.471(3) . ?
C32 C33 1.537(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(4) . ?
C33 H33A 1.0000 . ?
C34 C36 1.507(5) . ?
C34 C35 1.541(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O3 C41 1.420(5) . ?
O3 C44 1.421(5) . ?
C41 C42 1.503(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.529(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.512(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
N2 V1 N3 74.71(8) . . ?
N2 V1 N1 74.54(7) . . ?
N3 V1 N1 149.12(8) . . ?
N2 V1 Cl2 176.41(6) . . ?
N3 V1 Cl2 105.35(6) . . ?
N1 V1 Cl2 105.52(6) . . ?
N2 V1 Cl1 86.25(5) . . ?
N3 V1 Cl1 86.16(6) . . ?
N1 V1 Cl1 89.14(5) . . ?
Cl2 V1 Cl1 97.33(3) . . ?
N2 V1 Cl3 83.90(5) . . ?
N3 V1 Cl3 91.26(6) . . ?
N1 V1 Cl3 88.22(5) . . ?
Cl2 V1 Cl3 92.51(3) . . ?
Cl1 V1 Cl3 170.16(3) . . ?
C11 N1 C13 107.87(18) . . ?
C11 N1 V1 115.19(14) . . ?
C13 N1 V1 136.83(15) . . ?
C25 N2 C21 120.7(2) . . ?
C25 N2 V1 119.60(15) . . ?
C21 N2 V1 119.63(15) . . ?
C31 N3 C33 107.4(2) . . ?
C31 N3 V1 115.01(16) . . ?
C33 N3 V1 136.55(17) . . ?
C11 O1 C12 105.45(19) . . ?
C31 O2 C32 105.3(2) . . ?
N1 C11 O1 119.0(2) . . ?
N1 C11 C21 120.29(19) . . ?
O1 C11 C21 120.7(2) . . ?
O1 C12 C13 104.89(18) . . ?
O1 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
O1 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
N1 C13 C14 111.62(19) . . ?
N1 C13 C12 102.76(19) . . ?
C14 C13 C12 115.2(2) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C16 C14 C13 113.7(2) . . ?
C16 C14 C15 110.6(2) . . ?
C13 C14 C15 110.0(3) . . ?
C16 C14 H14A 107.4 . . ?
C13 C14 H14A 107.4 . . ?
C15 C14 H14A 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 C22 121.5(2) . . ?
N2 C21 C11 110.29(19) . . ?
C22 C21 C11 128.2(2) . . ?
C23 C22 C21 117.5(2) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 H24A 121.4 . . ?
C25 C24 H24A 121.4 . . ?
N2 C25 C24 121.8(2) . . ?
N2 C25 C31 110.0(2) . . ?
C24 C25 C31 128.2(2) . . ?
N3 C31 O2 119.0(2) . . ?
N3 C31 C25 120.5(2) . . ?
O2 C31 C25 120.3(2) . . ?
O2 C32 C33 104.75(19) . . ?
O2 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O2 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
N3 C33 C34 113.0(2) . . ?
N3 C33 C32 102.6(2) . . ?
C34 C33 C32 115.6(2) . . ?
N3 C33 H33A 108.4 . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C36 C34 C33 113.3(3) . . ?
C36 C34 C35 111.1(3) . . ?
C33 C34 C35 108.6(3) . . ?
C36 C34 H34A 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C35 C34 H34A 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 O3 C44 104.3(3) . . ?
O3 C41 C42 105.0(3) . . ?
O3 C41 H41A 110.8 . . ?
C42 C41 H41A 110.8 . . ?
O3 C41 H41B 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C41 C42 C43 103.8(3) . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
C43 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C44 C43 C42 103.6(3) . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C42 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O3 C44 C43 105.7(3) . . ?
O3 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
O3 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?

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
C13 N1 C11 O1 0.6(3) . . . . ?
V1 N1 C11 O1 177.53(15) . . . . ?
C13 N1 C11 C21 -179.15(19) . . . . ?
V1 N1 C11 C21 -2.2(3) . . . . ?
C12 O1 C11 N1 -1.4(3) . . . . ?
C12 O1 C11 C21 178.3(2) . . . . ?
C11 O1 C12 C13 1.5(2) . . . . ?
C11 N1 C13 C14 -123.5(2) . . . . ?
V1 N1 C13 C14 60.5(3) . . . . ?
C11 N1 C13 C12 0.5(2) . . . . ?
V1 N1 C13 C12 -175.46(17) . . . . ?
O1 C12 C13 N1 -1.2(2) . . . . ?
O1 C12 C13 C14 120.4(2) . . . . ?
N1 C13 C14 C16 63.2(3) . . . . ?
C12 C13 C14 C16 -53.5(3) . . . . ?
N1 C13 C14 C15 -172.1(2) . . . . ?
C12 C13 C14 C15 71.2(3) . . . . ?
C25 N2 C21 C22 -0.1(3) . . . . ?
V1 N2 C21 C22 -178.02(17) . . . . ?
C25 N2 C21 C11 179.47(19) . . . . ?
V1 N2 C21 C11 1.6(2) . . . . ?
N1 C11 C21 N2 0.5(3) . . . . ?
O1 C11 C21 N2 -179.25(19) . . . . ?
N1 C11 C21 C22 -180.0(2) . . . . ?
O1 C11 C21 C22 0.3(4) . . . . ?
N2 C21 C22 C23 0.6(4) . . . . ?
C11 C21 C22 C23 -179.0(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C21 N2 C25 C24 -0.6(3) . . . . ?
V1 N2 C25 C24 177.25(18) . . . . ?
C21 N2 C25 C31 177.60(19) . . . . ?
V1 N2 C25 C31 -4.5(2) . . . . ?
C23 C24 C25 N2 0.9(4) . . . . ?
C23 C24 C25 C31 -177.0(2) . . . . ?
C33 N3 C31 O2 3.6(3) . . . . ?
V1 N3 C31 O2 174.03(17) . . . . ?
C33 N3 C31 C25 -172.6(2) . . . . ?
V1 N3 C31 C25 -2.2(3) . . . . ?
C32 O2 C31 N3 2.8(3) . . . . ?
C32 O2 C31 C25 179.0(2) . . . . ?
N2 C25 C31 N3 4.4(3) . . . . ?
C24 C25 C31 N3 -177.5(2) . . . . ?
N2 C25 C31 O2 -171.8(2) . . . . ?
C24 C25 C31 O2 6.3(4) . . . . ?
C31 O2 C32 C33 -7.6(3) . . . . ?
C31 N3 C33 C34 -133.2(2) . . . . ?
V1 N3 C33 C34 59.5(3) . . . . ?
C31 N3 C33 C32 -8.0(3) . . . . ?
V1 N3 C33 C32 -175.28(18) . . . . ?
O2 C32 C33 N3 9.3(3) . . . . ?
O2 C32 C33 C34 132.8(2) . . . . ?
N3 C33 C34 C36 55.8(3) . . . . ?
C32 C33 C34 C36 -62.0(3) . . . . ?
N3 C33 C34 C35 179.7(3) . . . . ?
C32 C33 C34 C35 61.9(4) . . . . ?
C44 O3 C41 C42 42.2(3) . . . . ?
O3 C41 C42 C43 -27.6(3) . . . . ?
C41 C42 C43 C44 3.8(3) . . . . ?
C41 O3 C44 C43 -39.7(3) . . . . ?
C42 C43 C44 O3 21.3(4) . . . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.073

