# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2054348'
loop_
_audit_author_name
_audit_author_address
'Liqun Jin'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_audit_creation_date             2020-09-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H34 Cl4 N2 Ni2 O4'
_chemical_formula_sum            'C32 H34 Cl4 N2 Ni2 O4'
_chemical_formula_weight         769.83
_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'
Ni Ni 0.3393 1.1124 '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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   13.0105(6)
_cell_length_b                   11.6307(5)
_cell_length_c                   21.7397(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3289.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.349
_cell_measurement_theta_min      2.529
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1155 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8836.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.12
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26736
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.442
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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           40.0
_diffrn_source_power             2.0
_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                2900
_reflns_number_total             3772
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.286
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3772
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.072
_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)+(0.0266P)²+2.7145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 H3-O3
 0.82 with sigma of 0.02
 Ni1-H3
 2.763848 with sigma of 0.02
 C1-H3
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C10A \\sim C10: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4. Others
 Sof(H9BC)=Sof(H9BD)=Sof(H11C)=Sof(H11D)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(H9AA)=Sof(H9AB)=Sof(H11A)=Sof(H11B)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD), C1(H1A,H1B), C11(H11A,H11B), C11(H11C,H11D),
 C10(H10A,H10B), C10A(H10C,H10D)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C3(H3A), C7(H7), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
Ni1 Ni 0.53396(2) 0.12990(2) 0.52590(2) 0.02558(9) Uani 1 1 d D . . . .
Cl1 Cl 0.38664(4) 0.05654(5) 0.47481(3) 0.02893(13) Uani 1 1 d . . . . .
Cl2 Cl 0.61283(5) 0.18229(5) 0.43159(3) 0.03626(15) Uani 1 1 d . . . . .
O1 O 0.65131(13) 0.20054(14) 0.57941(8) 0.0345(4) Uani 1 1 d . . . . .
O3 O 0.46607(15) 0.06298(14) 0.60912(8) 0.0349(4) Uani 1 1 d D . . . .
H3 H 0.462(2) -0.0120(8) 0.6066(10) 0.052 Uiso 1 1 d D U . . .
N1 N 0.47528(15) 0.29058(16) 0.54243(9) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.53717(18) 0.35577(18) 0.57816(10) 0.0259(5) Uani 1 1 d . . . . .
C8 C 0.63270(18) 0.29833(19) 0.59745(11) 0.0279(5) Uani 1 1 d . . . . .
C16 C 0.38714(19) 0.3351(2) 0.52370(11) 0.0305(5) Uani 1 1 d . . . . .
H16 H 0.343604 0.290626 0.499529 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3575(2) 0.4465(2) 0.53901(12) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.295337 0.476105 0.524949 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5136(2) 0.4670(2) 0.59586(11) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.4210(2) 0.5120(2) 0.57507(13) 0.0382(6) Uani 1 1 d . . . . .
H14 H 0.402072 0.586578 0.585626 0.046 Uiso 1 1 calc R U . . .
C2 C 0.3969(2) 0.2017(2) 0.68098(11) 0.0348(6) Uani 1 1 d . . . . .
C9 C 0.7029(2) 0.3610(2) 0.64015(12) 0.0360(6) Uani 1 1 d . . . . .
H9AA H 0.773370 0.338909 0.631497 0.043 Uiso 0.837(6) 1 calc R U P A 1
H9AB H 0.687530 0.338741 0.682151 0.043 Uiso 0.837(6) 1 calc R U P A 1
H9BC H 0.763122 0.384890 0.617126 0.043 Uiso 0.163(6) 1 calc R U P A 2
H9BD H 0.725850 0.307578 0.671559 0.043 Uiso 0.163(6) 1 calc R U P A 2
C3 C 0.4798(2) 0.1930(2) 0.72018(12) 0.0437(7) Uani 1 1 d . . . . .
H3A H 0.524303 0.130730 0.716899 0.052 Uiso 1 1 calc R U . . .
C1 C 0.3726(2) 0.1082(2) 0.63520(12) 0.0398(6) Uani 1 1 d D . . . .
H1A H 0.335086 0.046918 0.655482 0.048 Uiso 1 1 calc R U . . .
H1B H 0.329558 0.138974 0.602717 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3335(2) 0.2967(3) 0.68540(13) 0.0438(7) Uani 1 1 d . . . . .
H7 H 0.278045 0.304258 0.658730 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5849(2) 0.5326(2) 0.63702(14) 0.0466(7) Uani 1 1 d . . . . .
H11A H 0.583086 0.613162 0.625617 0.056 Uiso 0.837(6) 1 calc R U P A 1
H11B H 0.560699 0.526352 0.679086 0.056 Uiso 0.837(6) 1 calc R U P A 1
H11C H 0.622398 0.587594 0.612109 0.056 Uiso 0.163(6) 1 calc R U P A 2
H11D H 0.543855 0.575857 0.666180 0.056 Uiso 0.163(6) 1 calc R U P A 2
C4 C 0.4975(3) 0.2766(3) 0.76446(13) 0.0508(8) Uani 1 1 d . . . . .
H4 H 0.553000 0.269731 0.791146 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6926(3) 0.4913(3) 0.63400(17) 0.0383(9) Uani 0.837(6) 1 d . U P A 1
H10A H 0.731776 0.527715 0.666596 0.046 Uiso 0.837(6) 1 calc R U P A 1
H10B H 0.722302 0.514998 0.595086 0.046 Uiso 0.837(6) 1 calc R U P A 1
C5 C 0.4327(3) 0.3694(3) 0.76881(14) 0.0543(9) Uani 1 1 d . . . . .
H5 H 0.443813 0.424947 0.798870 0.065 Uiso 1 1 calc R U . . .
C6 C 0.3517(3) 0.3805(3) 0.72892(14) 0.0550(9) Uani 1 1 d . . . . .
H6 H 0.309031 0.444487 0.731225 0.066 Uiso 1 1 calc R U . . .
C10A C 0.6589(13) 0.4641(13) 0.6713(8) 0.037(3) Uani 0.163(6) 1 d . U P A 2
H10C H 0.626142 0.438745 0.708983 0.044 Uiso 0.163(6) 1 calc R U P A 2
H10D H 0.715469 0.513976 0.682873 0.044 Uiso 0.163(6) 1 calc R U P A 2


_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
Ni1 Cl1 2.3738(6) . ?
Ni1 Cl1 2.4019(6) 5_656 ?
Ni1 Cl2 2.3722(7) . ?
Ni1 O1 2.0879(17) . ?
Ni1 O3 2.1585(18) . ?
Ni1 N1 2.0505(19) . ?
O1 C8 1.227(3) . ?
O3 H3 0.875(9) . ?
O3 C1 1.441(3) . ?
N1 C13 1.352(3) . ?
N1 C16 1.323(3) . ?
C13 C8 1.472(3) . ?
C13 C12 1.384(3) . ?
C8 C9 1.492(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.370(4) . ?
C12 C14 1.390(4) . ?
C12 C11 1.497(4) . ?
C14 H14 0.9300 . ?
C2 C3 1.379(4) . ?
C2 C1 1.508(4) . ?
C2 C7 1.382(4) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.528(4) . ?
C9 C10A 1.491(17) . ?
C3 H3A 0.9300 . ?
C3 C4 1.387(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.378(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C10 1.483(5) . ?
C11 C10A 1.455(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.371(5) . ?
C6 H6 0.9300 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?

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
Cl1 Ni1 Cl1 91.13(2) . 5_656 ?
Cl2 Ni1 Cl1 92.31(2) . 5_656 ?
Cl2 Ni1 Cl1 92.14(2) . . ?
O1 Ni1 Cl1 172.99(5) . . ?
O1 Ni1 Cl1 92.54(5) . 5_656 ?
O1 Ni1 Cl2 93.68(6) . . ?
O1 Ni1 O3 88.52(7) . . ?
O3 Ni1 Cl1 86.10(5) . . ?
O3 Ni1 Cl1 81.71(5) . 5_656 ?
O3 Ni1 Cl2 173.72(5) . . ?
N1 Ni1 Cl1 169.75(6) . 5_656 ?
N1 Ni1 Cl1 96.25(6) . . ?
N1 Ni1 Cl2 94.50(6) . . ?
N1 Ni1 O1 79.40(7) . . ?
N1 Ni1 O3 91.68(7) . . ?
Ni1 Cl1 Ni1 88.87(2) . 5_656 ?
C8 O1 Ni1 113.48(16) . . ?
Ni1 O3 H3 109.5(13) . . ?
C1 O3 Ni1 122.93(15) . . ?
C1 O3 H3 109.6(16) . . ?
C13 N1 Ni1 112.96(15) . . ?
C16 N1 Ni1 128.75(17) . . ?
C16 N1 C13 118.3(2) . . ?
N1 C13 C8 114.34(19) . . ?
N1 C13 C12 123.5(2) . . ?
C12 C13 C8 122.1(2) . . ?
O1 C8 C13 119.7(2) . . ?
O1 C8 C9 122.0(2) . . ?
C13 C8 C9 118.2(2) . . ?
N1 C16 H16 118.9 . . ?
N1 C16 C15 122.1(2) . . ?
C15 C16 H16 118.9 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15 120.4 . . ?
C13 C12 C14 117.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
C14 C12 C11 122.7(2) . . ?
C15 C14 C12 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C12 C14 H14 120.0 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 C7 118.8(3) . . ?
C7 C2 C1 119.8(3) . . ?
C8 C9 H9AA 109.2 . . ?
C8 C9 H9AB 109.2 . . ?
C8 C9 H9BC 108.3 . . ?
C8 C9 H9BD 108.3 . . ?
C8 C9 C10 112.1(2) . . ?
C8 C9 C10A 116.1(7) . . ?
H9AA C9 H9AB 107.9 . . ?
H9BC C9 H9BD 107.4 . . ?
C10 C9 H9AA 109.2 . . ?
C10 C9 H9AB 109.2 . . ?
C10A C9 H9BC 108.3 . . ?
C10A C9 H9BD 108.3 . . ?
C2 C3 H3A 119.8 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3A 119.8 . . ?
O3 C1 C2 110.3(2) . . ?
O3 C1 H1A 109.6 . . ?
O3 C1 H1B 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C12 C11 H11C 108.3 . . ?
C12 C11 H11D 108.3 . . ?
H11A C11 H11B 107.7 . . ?
H11C C11 H11D 107.4 . . ?
C10 C11 C12 113.2(2) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10A C11 C12 115.9(6) . . ?
C10A C11 H11C 108.3 . . ?
C10A C11 H11D 108.3 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 C9 113.6(3) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C9 C10A H10C 107.9 . . ?
C9 C10A H10D 107.9 . . ?
C11 C10A C9 117.5(11) . . ?
C11 C10A H10C 107.9 . . ?
C11 C10A H10D 107.9 . . ?
H10C C10A H10D 107.2 . . ?

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
Ni1 O1 C8 C13 -3.0(3) . . . . ?
Ni1 O1 C8 C9 175.37(18) . . . . ?
Ni1 O3 C1 C2 -91.4(2) . . . . ?
Ni1 N1 C13 C8 0.0(2) . . . . ?
Ni1 N1 C13 C12 -179.58(19) . . . . ?
Ni1 N1 C16 C15 179.75(18) . . . . ?
O1 C8 C9 C10 154.6(3) . . . . ?
O1 C8 C9 C10A -164.3(8) . . . . ?
N1 C13 C8 O1 2.1(3) . . . . ?
N1 C13 C8 C9 -176.3(2) . . . . ?
N1 C13 C12 C14 -0.1(4) . . . . ?
N1 C13 C12 C11 178.3(2) . . . . ?
N1 C16 C15 C14 -0.6(4) . . . . ?
C13 N1 C16 C15 0.8(4) . . . . ?
C13 C8 C9 C10 -27.0(3) . . . . ?
C13 C8 C9 C10A 14.1(9) . . . . ?
C13 C12 C14 C15 0.3(4) . . . . ?
C13 C12 C11 C10 24.3(4) . . . . ?
C13 C12 C11 C10A -18.4(9) . . . . ?
C8 C13 C12 C14 -179.7(2) . . . . ?
C8 C13 C12 C11 -1.3(4) . . . . ?
C8 C9 C10 C11 50.2(4) . . . . ?
C8 C9 C10A C11 -34.1(15) . . . . ?
C16 N1 C13 C8 179.1(2) . . . . ?
C16 N1 C13 C12 -0.5(3) . . . . ?
C16 C15 C14 C12 0.0(4) . . . . ?
C12 C13 C8 O1 -178.3(2) . . . . ?
C12 C13 C8 C9 3.3(3) . . . . ?
C12 C11 C10 C9 -48.6(4) . . . . ?
C12 C11 C10A C9 36.0(15) . . . . ?
C14 C12 C11 C10 -157.5(3) . . . . ?
C14 C12 C11 C10A 159.9(9) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C2 C7 C6 C5 -0.7(5) . . . . ?
C3 C2 C1 O3 -38.9(3) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C1 C2 C3 C4 -176.1(3) . . . . ?
C1 C2 C7 C6 176.9(3) . . . . ?
C7 C2 C3 C4 1.9(4) . . . . ?
C7 C2 C1 O3 143.0(2) . . . . ?
C11 C12 C14 C15 -178.0(2) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
