# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_5_auto
_database_code_depnum_ccdc_archive 'CCDC 2454281'
loop_
_audit_author_name
_audit_author_address
'Yuexiao Pan'
;Wenzhou University
China
;
_audit_update_record             
;
2025-05-27 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_audit_creation_date             2025-05-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Zr, 2(C9 H14 N)'
_chemical_formula_sum            'C18 H28 Cl6 N2 Zr'
_chemical_formula_weight         576.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCu
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'
Zr Zr -2.9673 0.5597 '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                   15.0154(7)
_cell_length_b                   16.4714(6)
_cell_length_c                   10.4913(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.020(4)
_cell_angle_gamma                90
_cell_volume                     2594.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8589
_cell_measurement_temperature    296.1(3)
_cell_measurement_theta_max      29.3070
_cell_measurement_theta_min      2.4540
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.144a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.769
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16316
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.012
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.1(3)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.769
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  14.00   0.50    0.50    --   -2.78 -99.00   0.00   52
  2  ω    -16.00  29.00   0.50    0.50    --   -2.78 -99.00 -90.00   90
  3  ω    -10.00  74.00   0.50    0.50    --    2.39  38.00-150.00  168
  4  ω     18.00  44.00   0.50    0.50    --    2.39  12.00 142.00   52
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0453272000
_diffrn_orient_matrix_UB_12      0.0039003000
_diffrn_orient_matrix_UB_13      -0.0179878000
_diffrn_orient_matrix_UB_21      0.0119821000
_diffrn_orient_matrix_UB_22      0.0058278000
_diffrn_orient_matrix_UB_23      0.0647772000
_diffrn_orient_matrix_UB_31      0.0058201000
_diffrn_orient_matrix_UB_32      -0.0424740000
_diffrn_orient_matrix_UB_33      0.0072800000
_diffrn_oxdiff_digest_hkl        
;
01439f0d492351003264ca5d26e7cd90335dee
;
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4191
_reflns_number_total             5832
_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       'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.144a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.031
_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)+(0.0440P)²+1.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1037
_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. Rigid bond restraints
 C15, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C8, C9
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C6(H6A,H6B), C17(H17A,H17B), C7(H7A,H7B),
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C1(H1), C5(H5), C10(H10), C12(H12), C2(H2), C4(H4),
 C11(H11), C3(H3)
4.c Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C9(H9A,H9B,H9C)
;
_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
Zr1 Zr 0.74027(2) 0.04986(2) 0.35526(3) 0.05438(10) Uani 1 1 d . . . . .
Cl5 Cl 0.71581(6) -0.06354(5) 0.20657(9) 0.0778(2) Uani 1 1 d . . . . .
Cl2 Cl 0.76380(6) 0.16449(5) 0.50155(9) 0.0825(3) Uani 1 1 d . . . . .
Cl6 Cl 0.88747(5) -0.00392(5) 0.41331(10) 0.0818(2) Uani 1 1 d . . . . .
Cl3 Cl 0.59495(6) 0.10647(5) 0.29159(11) 0.0941(3) Uani 1 1 d . . . . .
Cl4 Cl 0.81032(8) 0.12943(6) 0.18443(10) 0.1043(4) Uani 1 1 d . . . . .
Cl1 Cl 0.66955(8) -0.02880(7) 0.52341(11) 0.1039(3) Uani 1 1 d . . . . .
N2 N 0.57247(18) 0.14093(16) 0.7250(3) 0.0735(7) Uani 1 1 d . . . . .
N1 N 1.0039(3) 0.2004(2) 0.8031(4) 0.1045(11) Uani 1 1 d . . . . .
C14 C 0.6328(2) 0.1762(2) 0.8032(4) 0.0867(11) Uani 1 1 d . . . . .
H14 H 0.654109 0.227911 0.784870 0.104 Uiso 1 1 calc R U . . .
C13 C 0.6623(3) 0.1365(3) 0.9082(4) 0.0956(12) Uani 1 1 d . . . . .
H13 H 0.703668 0.160682 0.962305 0.115 Uiso 1 1 calc R U . . .
C1 C 1.0902(3) 0.1843(3) 0.8017(5) 0.1047(13) Uani 1 1 d . . . . .
H1 H 1.110420 0.136112 0.765710 0.126 Uiso 1 1 calc R U . . .
C5 C 0.9746(4) 0.2705(3) 0.8598(5) 0.1239(18) Uani 1 1 d . . . . .
H5 H 0.914028 0.281974 0.863079 0.149 Uiso 1 1 calc R U . . .
C10 C 0.5417(3) 0.0676(2) 0.7511(4) 0.0872(10) Uani 1 1 d . . . . .
H10 H 0.499567 0.044000 0.697744 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5365(3) 0.1860(3) 0.6165(4) 0.1072(13) Uani 1 1 d . U . . .
H15A H 0.525677 0.149360 0.545709 0.129 Uiso 1 1 calc R U . . .
H15B H 0.578741 0.226949 0.589088 0.129 Uiso 1 1 calc R U . . .
C16 C 0.4487(3) 0.2264(3) 0.6579(4) 0.0988(12) Uani 1 1 d . U . . .
H16A H 0.406576 0.184846 0.683241 0.119 Uiso 1 1 calc R U . . .
H16B H 0.459841 0.260910 0.731160 0.119 Uiso 1 1 calc R U . . .
C12 C 0.6308(4) 0.0613(3) 0.9333(4) 0.1075(14) Uani 1 1 d . . . . .
H12 H 0.650562 0.033308 1.004928 0.129 Uiso 1 1 calc R U . . .
C2 C 1.1489(4) 0.2369(3) 0.8517(6) 0.1224(16) Uani 1 1 d . . . . .
H2 H 1.209476 0.225285 0.849024 0.147 Uiso 1 1 calc R U . . .
C6 C 0.9413(4) 0.1406(4) 0.7515(6) 0.143(2) Uani 1 1 d . . . . .
H6A H 0.963313 0.120671 0.670368 0.172 Uiso 1 1 calc R U . . .
H6B H 0.884083 0.166256 0.736790 0.172 Uiso 1 1 calc R U . . .
C4 C 1.0340(5) 0.3230(4) 0.9110(6) 0.146(2) Uani 1 1 d . . . . .
H4 H 1.014004 0.370471 0.949600 0.175 Uiso 1 1 calc R U . . .
C11 C 0.5709(3) 0.0268(3) 0.8544(5) 0.1085(14) Uani 1 1 d . . . . .
H11 H 0.549657 -0.025176 0.871284 0.130 Uiso 1 1 calc R U . . .
C3 C 1.1202(4) 0.3071(3) 0.9063(6) 0.1372(19) Uani 1 1 d . . . . .
H3 H 1.161026 0.343738 0.940177 0.165 Uiso 1 1 calc R U . . .
C17 C 0.4100(4) 0.2753(4) 0.5548(6) 0.141(2) Uani 1 1 d . . . . .
H17A H 0.398575 0.241177 0.481286 0.169 Uiso 1 1 calc R U . . .
H17B H 0.451504 0.317493 0.529759 0.169 Uiso 1 1 calc R U . . .
C00O C 0.3255(4) 0.3126(5) 0.5990(8) 0.183(3) Uani 1 1 d . . . . .
H00A H 0.307219 0.353678 0.539640 0.275 Uiso 1 1 calc R U . . .
H00B H 0.334421 0.336648 0.681419 0.275 Uiso 1 1 calc R U . . .
H00C H 0.280247 0.271597 0.604673 0.275 Uiso 1 1 calc R U . . .
C7 C 0.9294(5) 0.0675(6) 0.8460(7) 0.190(4) Uani 1 1 d . . . . .
H7A H 0.987327 0.044590 0.865751 0.228 Uiso 1 1 calc R U . . .
H7B H 0.903325 0.086975 0.924846 0.228 Uiso 1 1 calc R U . . .
C9 C 0.8734(7) -0.0610(7) 0.8827(9) 0.261(6) Uani 1 1 d . U . . .
H9A H 0.832950 -0.101200 0.850373 0.391 Uiso 1 1 calc R U . . .
H9B H 0.853505 -0.043128 0.965057 0.391 Uiso 1 1 calc R U . . .
H9C H 0.931839 -0.084095 0.890118 0.391 Uiso 1 1 calc R U . . .
C8 C 0.8761(6) 0.0086(8) 0.7949(9) 0.248(5) Uani 1 1 d . U . . .
H8A H 0.899454 -0.008421 0.712920 0.297 Uiso 1 1 calc R U . . .
H8B H 0.816459 0.029696 0.781999 0.297 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
Zr1 Cl5 2.4611(8) . ?
Zr1 Cl2 2.4586(8) . ?
Zr1 Cl6 2.4576(8) . ?
Zr1 Cl3 2.4650(9) . ?
Zr1 Cl4 2.4571(9) . ?
Zr1 Cl1 2.4331(10) . ?
N2 C14 1.354(5) . ?
N2 C10 1.321(4) . ?
N2 C15 1.462(5) . ?
N1 C1 1.323(5) . ?
N1 C5 1.371(6) . ?
N1 C6 1.465(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.356(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.352(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.342(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.352(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.349(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.539(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.468(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.348(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.570(9) . ?
C4 H4 0.9300 . ?
C4 C3 1.322(8) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C00O 1.484(7) . ?
C00O H00A 0.9600 . ?
C00O H00B 0.9600 . ?
C00O H00C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.368(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C8 1.472(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 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
Cl5 Zr1 Cl3 89.05(3) . . ?
Cl2 Zr1 Cl5 179.19(3) . . ?
Cl2 Zr1 Cl3 90.33(3) . . ?
Cl6 Zr1 Cl5 91.00(3) . . ?
Cl6 Zr1 Cl2 89.60(3) . . ?
Cl6 Zr1 Cl3 178.14(4) . . ?
Cl4 Zr1 Cl5 90.36(3) . . ?
Cl4 Zr1 Cl2 89.10(4) . . ?
Cl4 Zr1 Cl6 89.30(4) . . ?
Cl4 Zr1 Cl3 88.84(4) . . ?
Cl1 Zr1 Cl5 89.44(4) . . ?
Cl1 Zr1 Cl2 91.09(4) . . ?
Cl1 Zr1 Cl6 91.21(4) . . ?
Cl1 Zr1 Cl3 90.65(4) . . ?
Cl1 Zr1 Cl4 179.46(4) . . ?
C14 N2 C15 120.1(3) . . ?
C10 N2 C14 120.0(3) . . ?
C10 N2 C15 119.7(4) . . ?
C1 N1 C5 119.2(5) . . ?
C1 N1 C6 119.3(4) . . ?
C5 N1 C6 121.4(4) . . ?
N2 C14 H14 119.8 . . ?
N2 C14 C13 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C12 C13 H13 120.5 . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.6(4) . . ?
C2 C1 H1 119.7 . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
N2 C10 H10 119.7 . . ?
N2 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
N2 C15 H15A 110.0 . . ?
N2 C15 H15B 110.0 . . ?
N2 C15 C16 108.4(3) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.6(4) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(5) . . ?
C3 C2 H2 119.8 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 C7 110.8(5) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C00O 109.6(5) . . ?
H17A C17 H17B 108.2 . . ?
C00O C17 H17A 109.7 . . ?
C00O C17 H17B 109.7 . . ?
C17 C00O H00A 109.5 . . ?
C17 C00O H00B 109.5 . . ?
C17 C00O H00C 109.5 . . ?
H00A C00O H00B 109.5 . . ?
H00A C00O H00C 109.5 . . ?
H00B C00O H00C 109.5 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 111.3(8) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C7 C8 C9 108.9(9) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?

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
N2 C14 C13 C12 0.2(6) . . . . ?
N2 C10 C11 C12 1.1(7) . . . . ?
N2 C15 C16 C17 178.0(4) . . . . ?
N1 C1 C2 C3 0.9(9) . . . . ?
N1 C5 C4 C3 0.2(10) . . . . ?
N1 C6 C7 C8 -175.7(6) . . . . ?
C14 N2 C10 C11 -1.0(6) . . . . ?
C14 N2 C15 C16 -94.0(4) . . . . ?
C14 C13 C12 C11 -0.1(7) . . . . ?
C13 C12 C11 C10 -0.6(8) . . . . ?
C1 N1 C5 C4 1.4(8) . . . . ?
C1 N1 C6 C7 75.2(6) . . . . ?
C1 C2 C3 C4 0.6(10) . . . . ?
C5 N1 C1 C2 -1.9(8) . . . . ?
C5 N1 C6 C7 -100.8(6) . . . . ?
C5 C4 C3 C2 -1.2(10) . . . . ?
C10 N2 C14 C13 0.3(5) . . . . ?
C10 N2 C15 C16 81.7(5) . . . . ?
C15 N2 C14 C13 176.0(4) . . . . ?
C15 N2 C10 C11 -176.7(4) . . . . ?
C15 C16 C17 C00O 179.7(5) . . . . ?
C6 N1 C1 C2 -178.0(5) . . . . ?
C6 N1 C5 C4 177.4(6) . . . . ?
C6 C7 C8 C9 175.4(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.715
