# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_22088a
_database_code_depnum_ccdc_archive 'CCDC 2348539'
loop_
_audit_author_name
_audit_author_address
'Daniel Huh'
;University of Minnesota
United States of America
;
_audit_update_record             
;
2024-04-16 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_audit_creation_date             2022-06-06
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H40 Cl4 N4 Ti2'
_chemical_formula_sum            'C38 H40 Cl4 N4 Ti2'
_chemical_formula_weight         790.34
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Ti Ti 0.2776 0.4457 '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                   9.3405(9)
_cell_length_b                   9.3839(7)
_cell_length_c                   21.029(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.745(2)
_cell_angle_gamma                90
_cell_volume                     1843.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0811 before and 0.0512 after correction. 
The Ratio of minimum to maximum transmission is 0.8857. 
The λ/2 correction factor is Not present. 
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24849
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.617
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5098
_reflns_number_total             5655
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.130
_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)+(0.0221P)²+1.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C12(H12A,H12B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C15(H15), C9(H9), C19(H19), C5(H5), C16(H16), C8(H8), C17(H17), C6(H6), 
 C18(H18) 
2.c Idealised Me refined as rotating group: 
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C) 
;
_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
Ti1 Ti 0.42664(3) 0.36447(3) 0.49654(2) 0.01369(6) Uani 1 1 d . . . . .
Cl1 Cl 0.22479(4) 0.25493(4) 0.53319(2) 0.02207(9) Uani 1 1 d . . . . .
Cl2 Cl 0.37511(5) 0.32087(5) 0.39243(2) 0.02810(10) Uani 1 1 d . . . . .
N2 N 0.43988(14) 0.77774(14) 0.45086(6) 0.0154(2) Uani 1 1 d . . . . .
N1 N 0.38347(14) 0.54956(13) 0.52373(6) 0.0155(2) Uani 1 1 d . . . . .
C1 C 0.27501(16) 0.63229(16) 0.54814(7) 0.0153(3) Uani 1 1 d . . . . .
C14 C 0.49294(16) 0.82847(16) 0.39054(7) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.19396(17) 0.56918(16) 0.60200(7) 0.0179(3) Uani 1 1 d . . . . .
C3 C 0.31304(16) 0.82285(15) 0.46903(7) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.24416(16) 0.76716(16) 0.52544(7) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.56185(18) 0.95921(18) 0.38723(7) 0.0211(3) Uani 1 1 d . . . . .
H15 H 0.5721 1.0166 0.4242 0.025 Uiso 1 1 calc R U . . .
C11 C 0.12731(18) 0.85640(17) 0.55507(8) 0.0214(3) Uani 1 1 d . . . . .
H11A H 0.0393 0.8480 0.5295 0.032 Uiso 1 1 calc R U . . .
H11B H 0.1575 0.9564 0.5565 0.032 Uiso 1 1 calc R U . . .
H11C H 0.1097 0.8225 0.5983 0.032 Uiso 1 1 calc R U . . .
C9 C 0.04553(19) 0.55255(19) 0.59921(8) 0.0245(3) Uani 1 1 d . . . . .
H9 H -0.0069 0.5823 0.5625 0.029 Uiso 1 1 calc R U . . .
C19 C 0.47650(19) 0.74449(18) 0.33686(8) 0.0230(3) Uani 1 1 d . . . . .
H19 H 0.4289 0.6552 0.3393 0.028 Uiso 1 1 calc R U . . .
C12 C 0.23013(18) 0.93074(17) 0.42985(8) 0.0211(3) Uani 1 1 d . . . . .
H12A H 0.2970 0.9862 0.4034 0.025 Uiso 1 1 calc R U . . .
H12B H 0.1804 0.9978 0.4584 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2681(2) 0.5270(2) 0.65639(8) 0.0263(3) Uani 1 1 d . . . . .
H5 H 0.3691 0.5388 0.6589 0.032 Uiso 1 1 calc R U . . .
C16 C 0.61554(19) 1.00555(19) 0.32991(8) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.6629 1.0950 0.3275 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0253(2) 0.4923(2) 0.65031(9) 0.0298(4) Uani 1 1 d . . . . .
H8 H -0.1264 0.4814 0.6481 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6005(2) 0.9219(2) 0.27587(8) 0.0287(4) Uani 1 1 d . . . . .
H17 H 0.6383 0.9535 0.2366 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0485(2) 0.4475(2) 0.70452(9) 0.0314(4) Uani 1 1 d . . . . .
C6 C 0.1953(2) 0.4675(2) 0.70723(9) 0.0332(4) Uani 1 1 d . . . . .
H6 H 0.2472 0.4401 0.7444 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1205(2) 0.8551(2) 0.38708(9) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.1706 0.7966 0.3558 0.051 Uiso 1 1 calc R U . . .
H13B H 0.0613 0.9261 0.3649 0.051 Uiso 1 1 calc R U . . .
H13C H 0.0594 0.7941 0.4131 0.051 Uiso 1 1 calc R U . . .
C18 C 0.5306(2) 0.7924(2) 0.27926(8) 0.0295(4) Uani 1 1 d . . . . .
H18 H 0.5193 0.7357 0.2421 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0292(3) 0.3786(3) 0.75924(11) 0.0475(6) Uani 1 1 d . . . . .
H10A H -0.0813 0.4516 0.7829 0.071 Uiso 1 1 calc R U . . .
H10B H 0.0403 0.3319 0.7876 0.071 Uiso 1 1 calc R U . . .
H10C H -0.0970 0.3076 0.7426 0.071 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
Ti1 Cl1 2.2898(5) . ?
Ti1 Cl2 2.2726(5) . ?
Ti1 N2 2.1268(13) 3_666 ?
Ti1 N1 1.8741(13) . ?
Ti1 N1 1.9995(13) 3_666 ?
N2 Ti1 2.1268(13) 3_666 ?
N2 C14 1.4482(18) . ?
N2 C3 1.319(2) . ?
N1 Ti1 1.9994(13) 3_666 ?
N1 C1 1.3805(18) . ?
C1 C4 1.493(2) . ?
C1 C2 1.382(2) . ?
C14 C15 1.388(2) . ?
C14 C19 1.384(2) . ?
C4 C9 1.396(2) . ?
C4 C5 1.387(2) . ?
C3 C2 1.454(2) . ?
C3 C12 1.512(2) . ?
C2 C11 1.516(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.390(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C7 C6 1.384(3) . ?
C7 C10 1.514(3) . ?
C6 H6 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
Cl2 Ti1 Cl1 94.501(19) . . ?
N2 Ti1 Cl1 91.31(4) 3_666 . ?
N2 Ti1 Cl2 120.23(4) 3_666 . ?
N1 Ti1 Cl1 97.59(4) . . ?
N1 Ti1 Cl1 171.66(4) 3_666 . ?
N1 Ti1 Cl2 114.65(4) . . ?
N1 Ti1 Cl2 92.56(4) 3_666 . ?
N1 Ti1 N2 123.35(5) . 3_666 ?
N1 Ti1 N2 81.28(5) 3_666 3_666 ?
N1 Ti1 N1 83.46(6) . 3_666 ?
C14 N2 Ti1 117.18(9) . 3_666 ?
C3 N2 Ti1 124.98(10) . 3_666 ?
C3 N2 C14 117.84(12) . . ?
Ti1 N1 Ti1 96.54(6) . 3_666 ?
C1 N1 Ti1 142.79(11) . . ?
C1 N1 Ti1 120.64(10) . 3_666 ?
N1 C1 C4 116.16(13) . . ?
N1 C1 C2 122.51(13) . . ?
C2 C1 C4 121.32(13) . . ?
C15 C14 N2 119.92(13) . . ?
C19 C14 N2 119.46(14) . . ?
C19 C14 C15 120.61(14) . . ?
C9 C4 C1 121.72(14) . . ?
C5 C4 C1 119.08(14) . . ?
C5 C4 C9 119.20(15) . . ?
N2 C3 C2 121.98(13) . . ?
N2 C3 C12 120.83(13) . . ?
C2 C3 C12 117.14(13) . . ?
C1 C2 C3 121.23(13) . . ?
C1 C2 C11 120.80(14) . . ?
C3 C2 C11 117.73(13) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.73(15) . . ?
C16 C15 H15 120.1 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.72(17) . . ?
C8 C9 H9 120.1 . . ?
C14 C19 H19 120.4 . . ?
C14 C19 C18 119.20(16) . . ?
C18 C19 H19 120.4 . . ?
C3 C12 H12A 109.6 . . ?
C3 C12 H12B 109.6 . . ?
C3 C12 C13 110.11(14) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.28(17) . . ?
C6 C5 H5 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.17(16) . . ?
C17 C16 H16 119.9 . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.40(18) . . ?
C7 C8 H8 119.3 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.89(16) . . ?
C18 C17 H17 120.1 . . ?
C8 C7 C10 121.0(2) . . ?
C6 C7 C8 118.28(16) . . ?
C6 C7 C10 120.7(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.09(18) . . ?
C7 C6 H6 119.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C18 H18 119.8 . . ?
C17 C18 C19 120.39(16) . . ?
C17 C18 H18 119.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
Ti1 N2 C14 C15 -96.24(15) 3_666 . . . ?
Ti1 N2 C14 C19 82.62(16) 3_666 . . . ?
Ti1 N2 C3 C2 -6.4(2) 3_666 . . . ?
Ti1 N2 C3 C12 176.47(11) 3_666 . . . ?
Ti1 N1 C1 C4 -136.16(11) 3_666 . . . ?
Ti1 N1 C1 C4 46.5(2) . . . . ?
Ti1 N1 C1 C2 42.44(18) 3_666 . . . ?
Ti1 N1 C1 C2 -134.94(16) . . . . ?
Cl1 Ti1 N1 Ti1 171.66(4) . . . 3_666 ?
Cl1 Ti1 N1 C1 -10.61(17) . . . . ?
Cl2 Ti1 N1 Ti1 -89.82(5) . . . 3_666 ?
Cl2 Ti1 N1 C1 87.91(17) . . . . ?
N2 Ti1 N1 Ti1 75.04(7) 3_666 . . 3_666 ?
N2 Ti1 N1 C1 -107.24(17) 3_666 . . . ?
N2 C14 C15 C16 178.35(15) . . . . ?
N2 C14 C19 C18 -178.57(16) . . . . ?
N2 C3 C2 C1 -25.9(2) . . . . ?
N2 C3 C2 C11 159.62(14) . . . . ?
N2 C3 C12 C13 97.22(18) . . . . ?
N1 Ti1 N1 Ti1 0.000(1) 3_666 . . 3_666 ?
N1 Ti1 N1 C1 177.7(2) 3_666 . . . ?
N1 C1 C4 C9 -123.65(16) . . . . ?
N1 C1 C4 C5 56.8(2) . . . . ?
N1 C1 C2 C3 7.7(2) . . . . ?
N1 C1 C2 C11 -177.95(14) . . . . ?
C1 C4 C9 C8 179.52(16) . . . . ?
C1 C4 C5 C6 -179.81(16) . . . . ?
C14 N2 C3 C2 173.64(13) . . . . ?
C14 N2 C3 C12 -3.5(2) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C19 C18 C17 0.4(3) . . . . ?
C4 C1 C2 C3 -173.73(14) . . . . ?
C4 C1 C2 C11 0.6(2) . . . . ?
C4 C9 C8 C7 -0.1(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C3 N2 C14 C15 83.77(18) . . . . ?
C3 N2 C14 C19 -97.37(18) . . . . ?
C2 C1 C4 C9 57.7(2) . . . . ?
C2 C1 C4 C5 -121.78(17) . . . . ?
C2 C3 C12 C13 -80.09(18) . . . . ?
C15 C14 C19 C18 0.3(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C9 C8 C7 C6 1.5(3) . . . . ?
C9 C8 C7 C10 -178.44(19) . . . . ?
C19 C14 C15 C16 -0.5(2) . . . . ?
C12 C3 C2 C1 151.38(15) . . . . ?
C12 C3 C2 C11 -23.1(2) . . . . ?
C5 C4 C9 C8 -1.0(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C8 C7 C6 C5 -1.8(3) . . . . ?
C10 C7 C6 C5 178.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
