# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_v12a
_database_code_depnum_ccdc_archive 'CCDC 1971587'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Choroba'
;University of Silesia
Poland
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_audit_creation_date             2019-12-12
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H23 N2 O4 V'
_chemical_formula_sum            'C23 H23 N2 O4 V'
_chemical_formula_weight         442.37
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.8652(4)
_cell_length_b                   15.5584(8)
_cell_length_c                   15.4688(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.047(4)
_cell_angle_gamma                90
_cell_volume                     2117.46(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    295.0(2)
_cell_measurement_theta_max      26.0170
_cell_measurement_theta_min      3.8360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9126
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         3.301
_diffrn_ambient_temperature      295.0(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A Ultra'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2841
_reflns_number_total             3751
_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       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.060
_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)+(0.0838P)²+1.1952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C12(H12), C13(H13), C14(H14), C18(H18)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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 0.88973(7) 0.13474(4) 0.65306(4) 0.0550(3) Uani 1 1 d . . . . .
O1 O 1.0910(3) 0.15188(15) 0.62526(15) 0.0589(6) Uani 1 1 d . . . . .
O2 O 0.7422(3) 0.11522(16) 0.73074(16) 0.0676(7) Uani 1 1 d . . . . .
O3 O 0.7968(3) 0.21319(16) 0.60050(17) 0.0689(7) Uani 1 1 d . . . . .
O4 O 0.8537(3) 0.04903(17) 0.58064(16) 0.0768(8) Uani 1 1 d . . . . .
N1 N 0.9881(3) 0.22439(16) 0.75590(18) 0.0513(7) Uani 1 1 d . . . . .
N2 N 1.0030(4) 0.03606(17) 0.74931(19) 0.0606(8) Uani 1 1 d . . . . .
C1 C 0.9280(5) 0.2592(3) 0.8208(3) 0.0688(10) Uani 1 1 d . . . . .
H1 H 0.830227 0.243440 0.830329 0.083 Uiso 1 1 calc R U . . .
C2 C 1.0075(6) 0.3199(3) 0.8764(3) 0.0812(13) Uani 1 1 d . . . . .
H2 H 0.962747 0.343145 0.922441 0.097 Uiso 1 1 calc R U . . .
C3 C 1.1483(5) 0.3441(2) 0.8629(3) 0.0732(12) Uani 1 1 d . . . . .
H3 H 1.199250 0.385569 0.898690 0.088 Uiso 1 1 calc R U . . .
C4 C 1.2191(4) 0.3078(2) 0.7955(2) 0.0580(9) Uani 1 1 d . . . . .
C5 C 1.1310(4) 0.24754(19) 0.7428(2) 0.0479(8) Uani 1 1 d . . . . .
C6 C 1.3669(5) 0.3259(3) 0.7763(3) 0.0737(12) Uani 1 1 d . . . . .
C7 C 1.4172(5) 0.2841(3) 0.7088(3) 0.0785(12) Uani 1 1 d . . . . .
H7 H 1.515146 0.296188 0.696755 0.094 Uiso 1 1 calc R U . . .
C8 C 1.3315(4) 0.2229(3) 0.6549(2) 0.0668(10) Uani 1 1 d . . . . .
C9 C 1.1872(4) 0.2067(2) 0.6718(2) 0.0521(8) Uani 1 1 d . . . . .
C10 C 1.4658(6) 0.3911(3) 0.8306(3) 0.1090(19) Uani 1 1 d . . . . .
H10A H 1.424636 0.447674 0.819856 0.164 Uiso 1 1 calc R U . . .
H10B H 1.567275 0.389131 0.814994 0.164 Uiso 1 1 calc R U . . .
H10C H 1.467900 0.377470 0.891304 0.164 Uiso 1 1 calc R U . . .
C11 C 1.3996(5) 0.1791(4) 0.5821(3) 0.1016(16) Uani 1 1 d . . . . .
H11A H 1.384061 0.118178 0.585418 0.152 Uiso 1 1 calc R U . . .
H11B H 1.506609 0.191008 0.587218 0.152 Uiso 1 1 calc R U . . .
H11C H 1.351669 0.200126 0.527125 0.152 Uiso 1 1 calc R U . . .
C12 C 1.1370(5) -0.0022(3) 0.7546(3) 0.0796(13) Uani 1 1 d . . . . .
H12 H 1.204443 0.012405 0.715445 0.096 Uiso 1 1 calc R U . . .
C13 C 1.1784(7) -0.0646(3) 0.8184(3) 0.1032(19) Uani 1 1 d . . . . .
H13 H 1.271872 -0.092011 0.820096 0.124 Uiso 1 1 calc R U . . .
C14 C 1.0846(7) -0.0852(3) 0.8772(3) 0.0942(17) Uani 1 1 d . . . . .
H14 H 1.115010 -0.126026 0.919723 0.113 Uiso 1 1 calc R U . . .
C15 C 0.9409(6) -0.0460(2) 0.8752(2) 0.0730(12) Uani 1 1 d . . . . .
C16 C 0.9071(5) 0.0150(2) 0.8077(2) 0.0610(10) Uani 1 1 d . . . . .
C17 C 0.8331(7) -0.0612(3) 0.9335(3) 0.0863(15) Uani 1 1 d . . . . .
C18 C 0.7026(7) -0.0141(3) 0.9235(3) 0.0980(17) Uani 1 1 d . . . . .
H18 H 0.633091 -0.023279 0.962960 0.118 Uiso 1 1 calc R U . . .
C19 C 0.6654(5) 0.0481(3) 0.8573(3) 0.0831(13) Uani 1 1 d . . . . .
C20 C 0.7677(4) 0.0602(2) 0.7980(2) 0.0652(10) Uani 1 1 d . . . . .
C21 C 0.8644(8) -0.1275(3) 1.0062(3) 0.125(2) Uani 1 1 d . . . . .
H21A H 0.864612 -0.184035 0.981372 0.187 Uiso 1 1 calc R U . . .
H21B H 0.786625 -0.124021 1.044150 0.187 Uiso 1 1 calc R U . . .
H21C H 0.961540 -0.116125 1.038842 0.187 Uiso 1 1 calc R U . . .
C22 C 0.5193(6) 0.0975(4) 0.8512(4) 0.124(2) Uani 1 1 d . . . . .
H22A H 0.539011 0.157191 0.841631 0.186 Uiso 1 1 calc R U . . .
H22B H 0.475179 0.091132 0.904509 0.186 Uiso 1 1 calc R U . . .
H22C H 0.450169 0.075763 0.803607 0.186 Uiso 1 1 calc R U . . .
C23 C 0.7658(7) 0.0420(4) 0.5008(3) 0.116(2) Uani 1 1 d . . . . .
H23A H 0.822672 0.013043 0.460555 0.174 Uiso 1 1 calc R U . . .
H23B H 0.738063 0.098332 0.479021 0.174 Uiso 1 1 calc R U . . .
H23C H 0.675556 0.009740 0.507290 0.174 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 1.905(3) . ?
V1 O2 1.906(3) . ?
V1 O3 1.633(2) . ?
V1 O4 1.746(3) . ?
V1 N1 2.213(3) . ?
V1 N2 2.284(3) . ?
O1 C9 1.350(4) . ?
O2 C20 1.344(4) . ?
O4 C23 1.382(5) . ?
N1 C1 1.310(5) . ?
N1 C5 1.356(4) . ?
N2 C12 1.322(5) . ?
N2 C16 1.354(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.406(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.345(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(6) . ?
C4 C5 1.414(4) . ?
C4 C6 1.407(6) . ?
C5 C9 1.412(5) . ?
C6 C7 1.351(6) . ?
C6 C10 1.524(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.422(6) . ?
C8 C9 1.360(5) . ?
C8 C11 1.506(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.400(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.344(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(7) . ?
C15 C16 1.416(5) . ?
C15 C17 1.412(7) . ?
C16 C20 1.415(5) . ?
C17 C18 1.362(7) . ?
C17 C21 1.526(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.418(6) . ?
C19 C20 1.380(6) . ?
C19 C22 1.499(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V1 O2 154.02(10) . . ?
O1 V1 N1 77.08(10) . . ?
O1 V1 N2 83.81(12) . . ?
O2 V1 N1 83.55(11) . . ?
O2 V1 N2 76.27(11) . . ?
O3 V1 O1 102.26(12) . . ?
O3 V1 O2 95.14(12) . . ?
O3 V1 O4 102.13(13) . . ?
O3 V1 N1 90.98(11) . . ?
O3 V1 N2 169.10(13) . . ?
O4 V1 O1 93.73(12) . . ?
O4 V1 O2 101.36(13) . . ?
O4 V1 N1 165.43(12) . . ?
O4 V1 N2 86.34(11) . . ?
N1 V1 N2 81.49(10) . . ?
C9 O1 V1 121.1(2) . . ?
C20 O2 V1 121.7(2) . . ?
C23 O4 V1 132.3(3) . . ?
C1 N1 V1 130.5(3) . . ?
C1 N1 C5 118.7(3) . . ?
C5 N1 V1 110.7(2) . . ?
C12 N2 V1 131.5(3) . . ?
C12 N2 C16 118.8(3) . . ?
C16 N2 V1 109.6(2) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(4) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 115.5(4) . . ?
C3 C4 C6 126.2(4) . . ?
C6 C4 C5 118.3(4) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 C9 115.0(3) . . ?
C9 C5 C4 121.7(3) . . ?
C4 C6 C10 120.3(4) . . ?
C7 C6 C4 118.0(3) . . ?
C7 C6 C10 121.7(4) . . ?
C6 C7 H7 117.5 . . ?
C6 C7 C8 124.9(4) . . ?
C8 C7 H7 117.5 . . ?
C7 C8 C11 120.5(4) . . ?
C9 C8 C7 117.3(4) . . ?
C9 C8 C11 122.2(4) . . ?
O1 C9 C5 116.0(3) . . ?
O1 C9 C8 124.3(3) . . ?
C8 C9 C5 119.7(3) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12 119.6 . . ?
N2 C12 C13 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 114.5(5) . . ?
C14 C15 C17 126.5(4) . . ?
C17 C15 C16 119.0(4) . . ?
N2 C16 C15 124.2(4) . . ?
N2 C16 C20 114.9(3) . . ?
C20 C16 C15 121.0(4) . . ?
C15 C17 C21 120.5(5) . . ?
C18 C17 C15 118.0(4) . . ?
C18 C17 C21 121.5(5) . . ?
C17 C18 H18 117.7 . . ?
C17 C18 C19 124.6(5) . . ?
C19 C18 H18 117.7 . . ?
C18 C19 C22 121.2(5) . . ?
C20 C19 C18 117.4(5) . . ?
C20 C19 C22 121.4(4) . . ?
O2 C20 C16 117.4(4) . . ?
O2 C20 C19 122.7(4) . . ?
C19 C20 C16 119.9(4) . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

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 O1 C9 C5 1.9(4) . . . . ?
V1 O1 C9 C8 -179.1(3) . . . . ?
V1 O2 C20 C16 -1.9(4) . . . . ?
V1 O2 C20 C19 176.9(3) . . . . ?
V1 N1 C1 C2 -175.7(3) . . . . ?
V1 N1 C5 C4 176.5(2) . . . . ?
V1 N1 C5 C9 -3.6(3) . . . . ?
V1 N2 C12 C13 -176.9(3) . . . . ?
V1 N2 C16 C15 178.6(2) . . . . ?
V1 N2 C16 C20 -2.6(3) . . . . ?
O1 V1 O4 C23 -106.2(4) . . . . ?
O2 V1 O4 C23 95.0(4) . . . . ?
O3 V1 O4 C23 -2.8(4) . . . . ?
N1 V1 O4 C23 -156.5(5) . . . . ?
N1 C1 C2 C3 0.8(6) . . . . ?
N1 C5 C9 O1 1.5(4) . . . . ?
N1 C5 C9 C8 -177.6(3) . . . . ?
N2 V1 O4 C23 170.2(4) . . . . ?
N2 C12 C13 C14 -1.8(7) . . . . ?
N2 C16 C20 O2 3.1(5) . . . . ?
N2 C16 C20 C19 -175.8(3) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
C1 N1 C5 C9 179.7(3) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C2 C3 C4 C6 -178.1(4) . . . . ?
C3 C4 C5 N1 -0.9(4) . . . . ?
C3 C4 C5 C9 179.2(3) . . . . ?
C3 C4 C6 C7 179.5(4) . . . . ?
C3 C4 C6 C10 -0.5(6) . . . . ?
C4 C5 C9 O1 -178.6(3) . . . . ?
C4 C5 C9 C8 2.3(5) . . . . ?
C4 C6 C7 C8 0.3(6) . . . . ?
C5 N1 C1 C2 0.3(5) . . . . ?
C5 C4 C6 C7 -0.6(5) . . . . ?
C5 C4 C6 C10 179.4(3) . . . . ?
C6 C4 C5 N1 179.2(3) . . . . ?
C6 C4 C5 C9 -0.7(5) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
C6 C7 C8 C11 -179.1(4) . . . . ?
C7 C8 C9 O1 178.5(3) . . . . ?
C7 C8 C9 C5 -2.5(5) . . . . ?
C10 C6 C7 C8 -179.6(4) . . . . ?
C11 C8 C9 O1 -1.1(6) . . . . ?
C11 C8 C9 C5 177.9(4) . . . . ?
C12 N2 C16 C15 0.2(5) . . . . ?
C12 N2 C16 C20 179.0(3) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C14 C15 C17 -179.3(4) . . . . ?
C14 C15 C16 N2 -0.7(5) . . . . ?
C14 C15 C16 C20 -179.4(3) . . . . ?
C14 C15 C17 C18 177.1(4) . . . . ?
C14 C15 C17 C21 -1.8(6) . . . . ?
C15 C16 C20 O2 -178.1(3) . . . . ?
C15 C16 C20 C19 3.0(5) . . . . ?
C15 C17 C18 C19 1.6(7) . . . . ?
C16 N2 C12 C13 1.1(5) . . . . ?
C16 C15 C17 C18 -2.1(5) . . . . ?
C16 C15 C17 C21 179.0(3) . . . . ?
C17 C15 C16 N2 178.6(3) . . . . ?
C17 C15 C16 C20 -0.1(5) . . . . ?
C17 C18 C19 C20 1.3(7) . . . . ?
C17 C18 C19 C22 -179.8(5) . . . . ?
C18 C19 C20 O2 177.7(4) . . . . ?
C18 C19 C20 C16 -3.5(6) . . . . ?
C21 C17 C18 C19 -179.6(4) . . . . ?
C22 C19 C20 O2 -1.2(7) . . . . ?
C22 C19 C20 C16 177.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
