# 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 
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data_mo_20220928_0m
_database_code_depnum_ccdc_archive 'CCDC 2213907'
_audit_update_record             
;
2023-04-10 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2022-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl5 H2 In O, 2(C8 H15 N2)'
_chemical_formula_sum            'C16 H32 Cl5 In N4 O'
_chemical_formula_weight         588.52
_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'
In In -0.7276 1.3100 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7805(3)
_cell_length_b                   13.8362(5)
_cell_length_c                   21.0836(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.1830(10)
_cell_angle_gamma                90
_cell_volume                     2546.52(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      30.090
_cell_measurement_theta_min      2.945
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.667
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74745
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_min         1.943
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  BrukerAXS
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6499
_reflns_number_total             7460
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         7460
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+3.0362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0679
_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 C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Others
 Sof(H14C)=Sof(H14D)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=1-FVAR(1)
 Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=FVAR(1)
4.a Rotating group:
 O1(H1D,H1E)
4.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C14(H14C,H14D),
 C14(H14A,H14B), C17(H17A,H17B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C16(H16A,H16B,H16C)
;
_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
In1 In 0.07138(2) 0.39481(2) 0.61601(2) 0.02372(4) Uani 1 1 d . . . . .
Cl1 Cl 0.01756(7) 0.22007(4) 0.60185(3) 0.03723(13) Uani 1 1 d . . . . .
Cl2 Cl 0.23630(6) 0.38127(4) 0.52432(2) 0.02746(10) Uani 1 1 d . . . . .
Cl4 Cl 0.10269(6) 0.57706(4) 0.61527(2) 0.02687(10) Uani 1 1 d . . . . .
Cl5 Cl -0.14063(7) 0.41580(4) 0.68377(3) 0.03381(12) Uani 1 1 d . . . . .
Cl6 Cl 0.28075(7) 0.37141(5) 0.70139(3) 0.03910(13) Uani 1 1 d . . . . .
O1 O -0.11830(16) 0.41874(11) 0.53355(7) 0.0269(3) Uani 1 1 d . . . . .
H1D H -0.134430 0.480377 0.528380 0.040 Uiso 1 1 d R U . . .
H1E H -0.086056 0.399830 0.497969 0.040 Uiso 1 1 d R U . . .
N1 N 0.7709(2) 0.21386(14) 0.81342(9) 0.0316(4) Uani 1 1 d . . . . .
N2 N 0.9170(2) 0.10483(15) 0.86098(10) 0.0334(4) Uani 1 1 d . . . . .
C1 C 0.9728(3) 0.02400(19) 0.90204(13) 0.0400(6) Uani 1 1 d . . . . .
H1A H 1.002668 -0.029546 0.875584 0.060 Uiso 1 1 calc R U . . .
H1B H 0.891379 0.002524 0.927120 0.060 Uiso 1 1 calc R U . . .
H1C H 1.061648 0.044987 0.930886 0.060 Uiso 1 1 calc R U . . .
C2 C 1.0025(3) 0.1545(3) 0.82113(15) 0.0588(9) Uani 1 1 d . . . . .
H2 H 1.107014 0.143116 0.815719 0.071 Uiso 1 1 calc R U . . .
C3 C 0.9116(3) 0.2223(3) 0.79104(15) 0.0554(8) Uani 1 1 d . . . . .
H3 H 0.939399 0.267263 0.760249 0.066 Uiso 1 1 calc R U . . .
C4 C 0.7778(2) 0.14224(16) 0.85564(11) 0.0291(4) Uani 1 1 d . . . . .
H4 H 0.695881 0.121340 0.878293 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6369(3) 0.27590(18) 0.79539(13) 0.0379(5) Uani 1 1 d . . . . .
H5A H 0.542278 0.238632 0.799683 0.046 Uiso 1 1 calc R U . . .
H5B H 0.635888 0.294946 0.750085 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6373(3) 0.3660(2) 0.83614(14) 0.0458(6) Uani 1 1 d . . . . .
H6A H 0.556816 0.410587 0.817089 0.055 Uiso 1 1 calc R U . . .
H6B H 0.737263 0.398987 0.835920 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6095(5) 0.3449(2) 0.90510(16) 0.0647(9) Uani 1 1 d . . . . .
H7A H 0.507760 0.314258 0.905504 0.078 Uiso 1 1 calc R U . . .
H7B H 0.687677 0.298511 0.923740 0.078 Uiso 1 1 calc R U . . .
C8 C 0.6159(7) 0.4347(3) 0.9458(2) 0.0962(16) Uani 1 1 d . . . . .
H8A H 0.539270 0.481150 0.927450 0.144 Uiso 1 1 calc R U . . .
H8B H 0.718152 0.463566 0.947423 0.144 Uiso 1 1 calc R U . . .
H8C H 0.594466 0.417646 0.989106 0.144 Uiso 1 1 calc R U . . .
N3 N 0.5626(2) 0.19315(14) 0.60928(9) 0.0320(4) Uani 1 1 d . . . . .
N4 N 0.4271(2) 0.11880(14) 0.67365(10) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.2970(3) 0.0876(2) 0.70640(14) 0.0477(7) Uani 1 1 d . . . . .
H9A H 0.208372 0.128824 0.693382 0.072 Uiso 1 1 calc R U . . .
H9B H 0.323633 0.092771 0.752628 0.072 Uiso 1 1 calc R U . . .
H9C H 0.271849 0.020328 0.695154 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4213(3) 0.17973(16) 0.62493(11) 0.0318(5) Uani 1 1 d . . . . .
H10 H 0.331128 0.209003 0.604547 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6624(3) 0.13823(19) 0.64969(12) 0.0386(5) Uani 1 1 d . . . . .
H11 H 0.770264 0.133920 0.649204 0.046 Uiso 1 1 calc R U . . .
C12 C 0.5779(3) 0.09201(19) 0.68986(13) 0.0406(6) Uani 1 1 d . . . . .
H12 H 0.615022 0.049019 0.723130 0.049 Uiso 1 1 calc R U . . .
C13 C 0.6064(3) 0.2545(2) 0.55715(13) 0.0464(6) Uani 1 1 d . . . . .
H13A H 0.694622 0.295528 0.573218 0.056 Uiso 1 1 calc R U . . .
H13B H 0.519944 0.297515 0.542091 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6491(6) 0.1936(4) 0.50197(17) 0.0980(17) Uani 1 1 d . . . . .
H14C H 0.754318 0.171380 0.516447 0.118 Uiso 0.361(8) 1 calc R U P A 2
H14D H 0.583681 0.135523 0.503407 0.118 Uiso 0.361(8) 1 calc R U P A 2
H14A H 0.699386 0.236363 0.472863 0.118 Uiso 0.639(8) 1 calc R U P A 1
H14B H 0.726359 0.145598 0.519232 0.118 Uiso 0.639(8) 1 calc R U P A 1
C17 C 0.6525(13) 0.2095(7) 0.4385(4) 0.065(3) Uani 0.361(8) 1 d . . P A 2
H17A H 0.755820 0.225989 0.427132 0.078 Uiso 0.361(8) 1 calc R U P A 2
H17B H 0.576596 0.258088 0.420931 0.078 Uiso 0.361(8) 1 calc R U P A 2
C18 C 0.5948(16) 0.0839(8) 0.4174(4) 0.054(3) Uani 0.361(8) 1 d . U P A 2
H18A H 0.561367 0.080054 0.371556 0.081 Uiso 0.361(8) 1 calc R U P A 2
H18B H 0.510458 0.064591 0.441482 0.081 Uiso 0.361(8) 1 calc R U P A 2
H18C H 0.682204 0.040550 0.427831 0.081 Uiso 0.361(8) 1 calc R U P A 2
C15 C 0.5403(7) 0.1475(4) 0.4683(3) 0.0614(16) Uani 0.639(8) 1 d . . P A 1
H15A H 0.449256 0.188717 0.457035 0.074 Uiso 0.639(8) 1 calc R U P A 1
H15B H 0.509810 0.088107 0.489935 0.074 Uiso 0.639(8) 1 calc R U P A 1
C16 C 0.6486(14) 0.1184(8) 0.3942(5) 0.132(5) Uani 0.639(8) 1 d . U P A 1
H16A H 0.592212 0.068798 0.368100 0.198 Uiso 0.639(8) 1 calc R U P A 1
H16B H 0.751653 0.094687 0.408641 0.198 Uiso 0.639(8) 1 calc R U P A 1
H16C H 0.656044 0.177173 0.368798 0.198 Uiso 0.639(8) 1 calc R U P A 1


_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
In1 Cl1 2.4753(6) . ?
In1 Cl2 2.5441(5) . ?
In1 Cl4 2.5368(5) . ?
In1 Cl5 2.4825(5) . ?
In1 Cl6 2.4518(6) . ?
In1 O1 2.2984(15) . ?
O1 H1D 0.8695 . ?
O1 H1E 0.8701 . ?
N1 C3 1.374(3) . ?
N1 C4 1.329(3) . ?
N1 C5 1.473(3) . ?
N2 C1 1.466(3) . ?
N2 C2 1.370(3) . ?
N2 C4 1.322(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.345(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N3 C10 1.331(3) . ?
N3 C11 1.382(3) . ?
N3 C13 1.472(3) . ?
N4 C9 1.462(3) . ?
N4 C10 1.326(3) . ?
N4 C12 1.382(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.346(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(5) . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.360(9) . ?
C14 C15 1.296(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.850(15) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.956(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
Cl1 In1 Cl2 87.325(19) . . ?
Cl1 In1 Cl4 171.70(2) . . ?
Cl1 In1 Cl5 92.21(2) . . ?
Cl4 In1 Cl2 89.860(17) . . ?
Cl5 In1 Cl2 165.768(19) . . ?
Cl5 In1 Cl4 88.606(18) . . ?
Cl6 In1 Cl1 94.47(2) . . ?
Cl6 In1 Cl2 96.03(2) . . ?
Cl6 In1 Cl4 93.59(2) . . ?
Cl6 In1 Cl5 98.19(2) . . ?
O1 In1 Cl1 86.33(4) . . ?
O1 In1 Cl2 82.02(4) . . ?
O1 In1 Cl4 85.54(4) . . ?
O1 In1 Cl5 83.76(4) . . ?
O1 In1 Cl6 177.86(4) . . ?
In1 O1 H1D 109.3 . . ?
In1 O1 H1E 109.4 . . ?
H1D O1 H1E 104.5 . . ?
C3 N1 C5 125.8(2) . . ?
C4 N1 C3 108.40(19) . . ?
C4 N1 C5 125.76(19) . . ?
C2 N2 C1 125.1(2) . . ?
C4 N2 C1 126.6(2) . . ?
C4 N2 C2 108.3(2) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2 126.2 . . ?
C3 C2 N2 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
N1 C4 H4 125.6 . . ?
N2 C4 N1 108.88(19) . . ?
N2 C4 H4 125.6 . . ?
N1 C5 H5A 109.1 . . ?
N1 C5 H5B 109.1 . . ?
N1 C5 C6 112.4(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C5 C6 C7 113.1(2) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 C6 112.7(3) . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 N3 C11 108.5(2) . . ?
C10 N3 C13 126.2(2) . . ?
C11 N3 C13 125.3(2) . . ?
C10 N4 C9 125.9(2) . . ?
C10 N4 C12 108.6(2) . . ?
C12 N4 C9 125.5(2) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10 125.6 . . ?
N4 C10 N3 108.8(2) . . ?
N4 C10 H10 125.6 . . ?
N3 C11 H11 126.5 . . ?
C12 C11 N3 107.1(2) . . ?
C12 C11 H11 126.5 . . ?
N4 C12 H12 126.4 . . ?
C11 C12 N4 107.2(2) . . ?
C11 C12 H12 126.4 . . ?
N3 C13 H13A 109.4 . . ?
N3 C13 H13B 109.4 . . ?
N3 C13 C14 111.0(3) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14C 103.6 . . ?
C13 C14 H14D 103.6 . . ?
C13 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
H14C C14 H14D 105.3 . . ?
H14A C14 H14B 107.2 . . ?
C17 C14 C13 134.3(6) . . ?
C17 C14 H14C 103.6 . . ?
C17 C14 H14D 103.6 . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
C14 C17 H17A 113.1 . . ?
C14 C17 H17B 113.1 . . ?
C14 C17 C18 92.9(6) . . ?
H17A C17 H17B 110.5 . . ?
C18 C17 H17A 113.1 . . ?
C18 C17 H17B 113.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C15 H15A 112.1 . . ?
C14 C15 H15B 112.1 . . ?
C14 C15 C16 98.4(5) . . ?
H15A C15 H15B 109.7 . . ?
C16 C15 H15A 112.1 . . ?
C16 C15 H15B 112.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
N1 C5 C6 C7 -69.3(3) . . . . ?
N2 C2 C3 N1 0.6(4) . . . . ?
C1 N2 C2 C3 179.3(3) . . . . ?
C1 N2 C4 N1 -179.5(2) . . . . ?
C2 N2 C4 N1 0.3(3) . . . . ?
C3 N1 C4 N2 0.0(3) . . . . ?
C3 N1 C5 C6 -86.6(3) . . . . ?
C4 N1 C3 C2 -0.4(4) . . . . ?
C4 N1 C5 C6 91.1(3) . . . . ?
C4 N2 C2 C3 -0.6(4) . . . . ?
C5 N1 C3 C2 177.7(3) . . . . ?
C5 N1 C4 N2 -178.0(2) . . . . ?
C5 C6 C7 C8 177.9(3) . . . . ?
N3 C11 C12 N4 0.1(3) . . . . ?
N3 C13 C14 C17 156.5(8) . . . . ?
N3 C13 C14 C15 70.3(5) . . . . ?
C9 N4 C10 N3 177.9(2) . . . . ?
C9 N4 C12 C11 -178.1(2) . . . . ?
C10 N3 C11 C12 -0.2(3) . . . . ?
C10 N3 C13 C14 -106.6(3) . . . . ?
C10 N4 C12 C11 -0.1(3) . . . . ?
C11 N3 C10 N4 0.1(3) . . . . ?
C11 N3 C13 C14 72.2(4) . . . . ?
C12 N4 C10 N3 -0.1(3) . . . . ?
C13 N3 C10 N4 179.1(2) . . . . ?
C13 N3 C11 C12 -179.2(2) . . . . ?
C13 C14 C17 C18 -145.3(8) . . . . ?
C13 C14 C15 C16 163.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
