# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC) in cooperation with FIZ Karlsruhe.
# 
# Please note that these data are only for research purposes or private use.
# For detailed information please see under Terms & Conditions.
# Full information about CCDC and FIZ Karlsruhe 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 FIZ Karlsruhe. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_128600-ICSD
_database_code_depnum_ccdc_archive 'CCDC 2436088'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jssc.2023.124446 2024
_audit_update_record             
;
2025-12-01 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_database_code_ICSD              128600
_audit_creation_date             2024-08-01
_chemical_name_common            
'Copper tin yttrium selenide (0.667/0.328/0.005/1)'
_chemical_formula_structural     '(Cu0.667 Sn0.328 Y0.005) Se'
_chemical_formula_sum            'Cu0.667 Se1 Sn0.328 Y0.005'
_chemical_name_structure_type    ZnS-[cF8]
_exptl_crystal_density_diffrn    5.78
_cell_length_a                   5.6948(6)
_cell_length_b                   5.6948(6)
_cell_length_c                   5.6948(6)
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_volume                     184.69
_cell_formula_units_Z            4
_space_group_name_H-M_alt        'F -4 3 m'
_space_group_IT_number           216
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 '-z, -y, x'
2 '-y, -x, z'
3 '-x, -z, y'
4 '-z, -x, y'
5 '-y, -z, x'
6 '-x, -y, z'
7 '-z, y, -x'
8 '-y, x, -z'
9 '-x, z, -y'
10 '-z, x, -y'
11 '-y, z, -x'
12 '-x, y, -z'
13 'z, -y, -x'
14 'y, -x, -z'
15 'x, -z, -y'
16 'z, -x, -y'
17 'y, -z, -x'
18 'x, -y, -z'
19 'z, y, x'
20 'y, x, z'
21 'x, z, y'
22 'z, x, y'
23 'y, z, x'
24 'x, y, z'
25 '-z, -y+1/2, x+1/2'
26 '-y, -x+1/2, z+1/2'
27 '-x, -z+1/2, y+1/2'
28 '-z, -x+1/2, y+1/2'
29 '-y, -z+1/2, x+1/2'
30 '-x, -y+1/2, z+1/2'
31 '-z, y+1/2, -x+1/2'
32 '-y, x+1/2, -z+1/2'
33 '-x, z+1/2, -y+1/2'
34 '-z, x+1/2, -y+1/2'
35 '-y, z+1/2, -x+1/2'
36 '-x, y+1/2, -z+1/2'
37 'z, -y+1/2, -x+1/2'
38 'y, -x+1/2, -z+1/2'
39 'x, -z+1/2, -y+1/2'
40 'z, -x+1/2, -y+1/2'
41 'y, -z+1/2, -x+1/2'
42 'x, -y+1/2, -z+1/2'
43 'z, y+1/2, x+1/2'
44 'y, x+1/2, z+1/2'
45 'x, z+1/2, y+1/2'
46 'z, x+1/2, y+1/2'
47 'y, z+1/2, x+1/2'
48 'x, y+1/2, z+1/2'
49 '-z+1/2, -y, x+1/2'
50 '-y+1/2, -x, z+1/2'
51 '-x+1/2, -z, y+1/2'
52 '-z+1/2, -x, y+1/2'
53 '-y+1/2, -z, x+1/2'
54 '-x+1/2, -y, z+1/2'
55 '-z+1/2, y, -x+1/2'
56 '-y+1/2, x, -z+1/2'
57 '-x+1/2, z, -y+1/2'
58 '-z+1/2, x, -y+1/2'
59 '-y+1/2, z, -x+1/2'
60 '-x+1/2, y, -z+1/2'
61 'z+1/2, -y, -x+1/2'
62 'y+1/2, -x, -z+1/2'
63 'x+1/2, -z, -y+1/2'
64 'z+1/2, -x, -y+1/2'
65 'y+1/2, -z, -x+1/2'
66 'x+1/2, -y, -z+1/2'
67 'z+1/2, y, x+1/2'
68 'y+1/2, x, z+1/2'
69 'x+1/2, z, y+1/2'
70 'z+1/2, x, y+1/2'
71 'y+1/2, z, x+1/2'
72 'x+1/2, y, z+1/2'
73 '-z+1/2, -y+1/2, x'
74 '-y+1/2, -x+1/2, z'
75 '-x+1/2, -z+1/2, y'
76 '-z+1/2, -x+1/2, y'
77 '-y+1/2, -z+1/2, x'
78 '-x+1/2, -y+1/2, z'
79 '-z+1/2, y+1/2, -x'
80 '-y+1/2, x+1/2, -z'
81 '-x+1/2, z+1/2, -y'
82 '-z+1/2, x+1/2, -y'
83 '-y+1/2, z+1/2, -x'
84 '-x+1/2, y+1/2, -z'
85 'z+1/2, -y+1/2, -x'
86 'y+1/2, -x+1/2, -z'
87 'x+1/2, -z+1/2, -y'
88 'z+1/2, -x+1/2, -y'
89 'y+1/2, -z+1/2, -x'
90 'x+1/2, -y+1/2, -z'
91 'z+1/2, y+1/2, x'
92 'y+1/2, x+1/2, z'
93 'x+1/2, z+1/2, y'
94 'z+1/2, x+1/2, y'
95 'y+1/2, z+1/2, x'
96 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu1+ 1
Sn4+ 4
Y4+ 4
Se2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Cu1 Cu1+ 4 a 0. 0. 0. 0.135(81) 0.667
Sn1 Sn4+ 4 a 0. 0. 0. 0.135(81) 0.328
Y1 Y4+ 4 a 0. 0. 0. 0.135(81) 0.005
Se1 Se2- 4 c 0.25 0.25 0.25 0.121(84) 1.
#End of TTdata_128600-ICSD
####################################################################### 
# 
# 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_ksnp12c
_database_code_depnum_ccdc_archive 'CCDC 2430690'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A  M University, College Station 
United States of America
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H23 N3'
_chemical_formula_sum            'C18 H23 N3'
_chemical_formula_weight         281.39
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   6.2324(4)
_cell_length_b                   18.1633(11)
_cell_length_c                   14.3366(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                90
_cell_volume                     1585.56(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      62.225
_cell_measurement_theta_min      4.870
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.4628
_exptl_absorpt_correction_T_min  0.3837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8291.
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    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.349
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.205
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18558
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        62.387
_diffrn_reflns_theta_max         62.387
_diffrn_reflns_theta_min         4.869
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-PHOTON'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.65
_diffrn_source_power             0.029094
_diffrn_source_voltage           44.76
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.965
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                2369
_reflns_number_total             2445
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.112
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 1121 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2445
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.092
_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)+(0.0336P)²+0.3534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0635
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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
N1 N 0.4610(3) 0.25014(9) 0.52418(12) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.3046(3) 0.44029(10) 0.51236(13) 0.0301(4) Uani 1 1 d . . . . .
N3 N 0.2828(3) 0.14296(9) 0.31086(12) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.3924(3) 0.31599(11) 0.56929(14) 0.0262(5) Uani 1 1 d . . . . .
H1A H 0.463727 0.316231 0.637951 0.031 Uiso 1 1 calc R U . . .
H1B H 0.231451 0.314513 0.564056 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4525(3) 0.38582(11) 0.52310(14) 0.0259(5) Uani 1 1 d . . . . .
C3 C 0.6524(3) 0.39328(12) 0.49616(15) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.755017 0.353878 0.505651 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7012(4) 0.45829(13) 0.45551(16) 0.0338(5) Uani 1 1 d . . . . .
H4 H 0.837089 0.464285 0.436465 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5489(4) 0.51439(13) 0.44306(16) 0.0335(5) Uani 1 1 d . . . . .
H5 H 0.576314 0.559663 0.414543 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3565(4) 0.50306(12) 0.47299(16) 0.0337(5) Uani 1 1 d . . . . .
H6 H 0.253243 0.542240 0.465319 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3178(3) 0.23837(12) 0.43050(14) 0.0255(5) Uani 1 1 d . . . . .
H7A H 0.281049 0.286655 0.399111 0.031 Uiso 1 1 calc R U . . .
H7B H 0.179178 0.215486 0.439116 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4200(3) 0.19004(11) 0.36627(14) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.6388(3) 0.19644(11) 0.36132(14) 0.0270(5) Uani 1 1 d . . . . .
H9 H 0.732689 0.229474 0.402422 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7195(3) 0.15440(12) 0.29612(15) 0.0291(5) Uani 1 1 d . . . . .
H10 H 0.868875 0.158239 0.291464 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5783(4) 0.10663(12) 0.23780(15) 0.0295(5) Uani 1 1 d . . . . .
H11 H 0.628102 0.077285 0.191792 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3646(4) 0.10261(12) 0.24796(15) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.268752 0.069324 0.208161 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4814(3) 0.18322(11) 0.58449(14) 0.0240(4) Uani 1 1 d . . . . .
H13 H 0.503363 0.140983 0.542757 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2805(3) 0.16443(11) 0.62543(15) 0.0276(5) Uani 1 1 d . . . . .
H14A H 0.252875 0.204819 0.667726 0.033 Uiso 1 1 calc R U . . .
H14B H 0.149836 0.159719 0.572663 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3157(4) 0.09271(12) 0.68176(16) 0.0324(5) Uani 1 1 d . . . . .
H15A H 0.185501 0.082471 0.708954 0.039 Uiso 1 1 calc R U . . .
H15B H 0.331926 0.051711 0.638283 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5192(4) 0.09671(13) 0.76208(15) 0.0325(5) Uani 1 1 d . . . . .
H16A H 0.542161 0.048719 0.795448 0.039 Uiso 1 1 calc R U . . .
H16B H 0.497700 0.134588 0.808897 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7208(4) 0.11587(12) 0.72259(16) 0.0322(5) Uani 1 1 d . . . . .
H17A H 0.751700 0.075153 0.681447 0.039 Uiso 1 1 calc R U . . .
H17B H 0.849593 0.121348 0.776120 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6870(3) 0.18713(12) 0.66470(15) 0.0285(5) Uani 1 1 d . . . . .
H18A H 0.816924 0.196310 0.636911 0.034 Uiso 1 1 calc R U . . .
H18B H 0.672967 0.228803 0.707512 0.034 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
N1 C1 1.466(3) . ?
N1 C7 1.461(3) . ?
N1 C13 1.481(3) . ?
N2 C2 1.338(3) . ?
N2 C6 1.342(3) . ?
N3 C8 1.343(3) . ?
N3 C12 1.344(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(3) . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.508(3) . ?
C8 C9 1.386(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.530(3) . ?
C13 C18 1.530(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.528(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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
C1 N1 C13 114.13(15) . . ?
C7 N1 C1 110.26(15) . . ?
C7 N1 C13 112.09(15) . . ?
C2 N2 C6 117.05(19) . . ?
C8 N3 C12 117.37(18) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.58(16) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 116.18(18) . . ?
N2 C2 C3 122.20(19) . . ?
C3 C2 C1 121.60(19) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 120.9 . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 H5 120.9 . . ?
N2 C6 C5 124.3(2) . . ?
N2 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C8 113.07(16) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N3 C8 C7 115.70(17) . . ?
N3 C8 C9 122.16(18) . . ?
C9 C8 C7 122.06(18) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.50(19) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 123.9(2) . . ?
N3 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N1 C13 H13 106.6 . . ?
N1 C13 C14 115.56(16) . . ?
N1 C13 C18 110.76(16) . . ?
C14 C13 H13 106.6 . . ?
C18 C13 H13 106.6 . . ?
C18 C13 C14 110.15(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 110.91(17) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.26(18) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C15 C16 C17 110.47(17) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.45(17) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C13 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 C13 111.43(17) . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?

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 C1 C2 N2 141.01(18) . . . . ?
N1 C1 C2 C3 -40.8(3) . . . . ?
N1 C7 C8 N3 142.08(17) . . . . ?
N1 C7 C8 C9 -41.0(3) . . . . ?
N1 C13 C14 C15 177.09(17) . . . . ?
N1 C13 C18 C17 -175.30(16) . . . . ?
N2 C2 C3 C4 -1.0(3) . . . . ?
N3 C8 C9 C10 1.4(3) . . . . ?
C1 N1 C7 C8 159.69(17) . . . . ?
C1 N1 C13 C14 52.3(2) . . . . ?
C1 N1 C13 C18 -73.8(2) . . . . ?
C1 C2 C3 C4 -179.12(19) . . . . ?
C2 N2 C6 C5 0.3(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 N2 -1.1(3) . . . . ?
C6 N2 C2 C1 178.94(18) . . . . ?
C6 N2 C2 C3 0.8(3) . . . . ?
C7 N1 C1 C2 -73.5(2) . . . . ?
C7 N1 C13 C14 -73.9(2) . . . . ?
C7 N1 C13 C18 159.95(16) . . . . ?
C7 C8 C9 C10 -175.30(18) . . . . ?
C8 N3 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 N3 0.6(3) . . . . ?
C12 N3 C8 C7 175.51(18) . . . . ?
C12 N3 C8 C9 -1.4(3) . . . . ?
C13 N1 C1 C2 159.27(17) . . . . ?
C13 N1 C7 C8 -72.0(2) . . . . ?
C13 C14 C15 C16 57.5(2) . . . . ?
C14 C13 C18 C17 55.6(2) . . . . ?
C14 C15 C16 C17 -56.5(2) . . . . ?
C15 C16 C17 C18 55.4(2) . . . . ?
C16 C17 C18 C13 -55.6(2) . . . . ?
C18 C13 C14 C15 -56.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_THETM01_ksnp12c             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The data was collected on a APEX Duo fitted with a Photon
detector with the Cu source. The instrument geometry restrics the 
data collection to a resolution of 0.87 A.
;
####################################################################### 
# 
# 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_ksnp17
_database_code_depnum_ccdc_archive 'CCDC 2430687'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;X ray Diffraction Lab, Department of Chemistry, Texas A M University, College Station 
United States of America
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H17 Cl2 Mn N3'
_chemical_formula_sum            'C15 H17 Cl2 Mn N3'
_chemical_formula_weight         365.15
_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'
Mn Mn 0.3368 0.7283 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6216(4)
_cell_length_b                   8.6279(5)
_cell_length_c                   14.0599(7)
_cell_angle_alpha                97.040(2)
_cell_angle_beta                 101.032(2)
_cell_angle_gamma                114.334(2)
_cell_volume                     805.61(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      36.340
_cell_measurement_theta_min      2.659
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.4378
_exptl_absorpt_correction_T_min  0.3921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.147
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23327
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker QUEST PHOTON-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                3393
_reflns_number_total             3696
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0228
_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)+(0.0248P)²+0.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12)
;
_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
Mn1 Mn 0.59645(3) 0.40810(2) 0.74235(2) 0.01311(6) Uani 1 1 d . . . . .
Cl1 Cl 0.47690(5) 0.25017(5) 0.85981(3) 0.02416(8) Uani 1 1 d . . . . .
Cl2 Cl 0.37846(5) 0.43932(4) 0.60972(2) 0.01967(8) Uani 1 1 d . . . . .
N1 N 0.71325(16) 0.68047(14) 0.82792(8) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.91174(15) 0.56263(13) 0.71748(8) 0.0128(2) Uani 1 1 d . . . . .
N3 N 0.66185(16) 0.21047(14) 0.65948(8) 0.0158(2) Uani 1 1 d . . . . .
C1 C 0.6416(2) 0.73255(18) 0.89929(10) 0.0189(3) Uani 1 1 d . . . . .
H1 H 0.545960 0.646415 0.923030 0.023 Uiso 1 1 calc R U . . .
C2 C 0.7019(2) 0.90666(19) 0.93941(10) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.646150 0.939850 0.988491 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8448(2) 1.03118(18) 0.90655(11) 0.0237(3) Uani 1 1 d . . . . .
H3 H 0.888368 1.151787 0.932607 0.028 Uiso 1 1 calc R U . . .
C4 C 0.9247(2) 0.97894(17) 0.83504(10) 0.0190(3) Uani 1 1 d . . . . .
H4 H 1.025975 1.062827 0.812969 0.023 Uiso 1 1 calc R U . . .
C5 C 0.85350(18) 0.80222(16) 0.79668(9) 0.0142(2) Uani 1 1 d . . . . .
C6 C 0.9213(2) 0.73636(16) 0.71327(10) 0.0160(2) Uani 1 1 d . . . . .
H6A H 0.835367 0.728723 0.648676 0.019 Uiso 1 1 calc R U . . .
H6B H 1.060257 0.820135 0.717837 0.019 Uiso 1 1 calc R U . . .
C7 C 0.89587(19) 0.46720(16) 0.61848(9) 0.0155(2) Uani 1 1 d . . . . .
H7A H 1.030566 0.506645 0.607414 0.019 Uiso 1 1 calc R U . . .
H7B H 0.812886 0.493896 0.566028 0.019 Uiso 1 1 calc R U . . .
C8 C 0.80362(19) 0.27285(16) 0.61133(9) 0.0153(2) Uani 1 1 d . . . . .
C9 C 0.8566(2) 0.16406(18) 0.55478(10) 0.0204(3) Uani 1 1 d . . . . .
H9 H 0.959096 0.211210 0.522389 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7572(2) -0.01469(19) 0.54642(11) 0.0238(3) Uani 1 1 d . . . . .
H10 H 0.788307 -0.091939 0.506637 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6127(2) -0.07919(18) 0.59654(11) 0.0226(3) Uani 1 1 d . . . . .
H11 H 0.543897 -0.201027 0.592415 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5702(2) 0.03748(17) 0.65292(10) 0.0201(3) Uani 1 1 d . . . . .
H12 H 0.472435 -0.006475 0.688348 0.024 Uiso 1 1 calc R U . . .
C13 C 1.08897(19) 0.58110(17) 0.78936(10) 0.0158(2) Uani 1 1 d . . . . .
H13 H 1.218832 0.650826 0.774833 0.019 Uiso 1 1 calc R U . . .
C14 C 1.0972(2) 0.59638(18) 0.89789(10) 0.0212(3) Uani 1 1 d . . . . .
H14A H 0.977585 0.590018 0.918362 0.025 Uiso 1 1 calc R U . . .
H14B H 1.226492 0.675404 0.946743 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0817(2) 0.43328(18) 0.83642(10) 0.0207(3) Uani 1 1 d . . . . .
H15A H 1.201465 0.412148 0.847742 0.025 Uiso 1 1 calc R U . . .
H15B H 0.952657 0.326797 0.819372 0.025 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
Mn1 Cl1 2.3491(4) . ?
Mn1 Cl2 2.3699(4) . ?
Mn1 N1 2.2215(11) . ?
Mn1 N2 2.3388(11) . ?
Mn1 N3 2.2247(11) . ?
N1 C1 1.3448(17) . ?
N1 C5 1.3440(17) . ?
N2 C6 1.4796(15) . ?
N2 C7 1.4841(16) . ?
N2 C13 1.4601(16) . ?
N3 C8 1.3437(17) . ?
N3 C12 1.3440(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.3821(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3906(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3837(18) . ?
C5 C6 1.5086(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5088(17) . ?
C8 C9 1.3888(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(2) . ?
C12 H12 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.5024(18) . ?
C13 C15 1.4934(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5057(19) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?

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 Mn1 Cl2 121.762(15) . . ?
N1 Mn1 Cl1 100.94(3) . . ?
N1 Mn1 Cl2 94.16(3) . . ?
N1 Mn1 N2 73.84(4) . . ?
N1 Mn1 N3 147.14(4) . . ?
N2 Mn1 Cl1 134.96(3) . . ?
N2 Mn1 Cl2 103.27(3) . . ?
N3 Mn1 Cl1 96.87(3) . . ?
N3 Mn1 Cl2 99.62(3) . . ?
N3 Mn1 N2 74.01(4) . . ?
C1 N1 Mn1 125.63(9) . . ?
C5 N1 Mn1 115.21(8) . . ?
C5 N1 C1 118.78(11) . . ?
C6 N2 Mn1 102.96(7) . . ?
C6 N2 C7 111.18(10) . . ?
C7 N2 Mn1 103.40(7) . . ?
C13 N2 Mn1 119.33(8) . . ?
C13 N2 C6 110.17(10) . . ?
C13 N2 C7 109.48(10) . . ?
C8 N3 Mn1 115.76(8) . . ?
C8 N3 C12 118.63(12) . . ?
C12 N3 Mn1 125.60(9) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.48(13) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.49(13) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.55(13) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.62(13) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.03(12) . . ?
N1 C5 C6 116.38(11) . . ?
C4 C5 C6 121.51(12) . . ?
N2 C6 C5 111.37(10) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C8 110.87(10) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N3 C8 C7 116.18(11) . . ?
N3 C8 C9 122.02(12) . . ?
C9 C8 C7 121.75(12) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.82(13) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.33(13) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.61(13) . . ?
C12 C11 H11 120.7 . . ?
N3 C12 C11 122.57(14) . . ?
N3 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N2 C13 H13 115.0 . . ?
N2 C13 C14 120.63(11) . . ?
N2 C13 C15 119.96(11) . . ?
C14 C13 H13 115.0 . . ?
C15 C13 H13 115.0 . . ?
C15 C13 C14 60.35(9) . . ?
C13 C14 H14A 117.8 . . ?
C13 C14 H14B 117.8 . . ?
C13 C14 C15 59.53(9) . . ?
H14A C14 H14B 115.0 . . ?
C15 C14 H14A 117.8 . . ?
C15 C14 H14B 117.8 . . ?
C13 C15 C14 60.12(9) . . ?
C13 C15 H15A 117.8 . . ?
C13 C15 H15B 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C14 C15 H15B 117.8 . . ?
H15A C15 H15B 114.9 . . ?

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
Mn1 N1 C1 C2 -170.35(10) . . . . ?
Mn1 N1 C5 C4 172.71(10) . . . . ?
Mn1 N1 C5 C6 -3.96(14) . . . . ?
Mn1 N2 C6 C5 46.55(11) . . . . ?
Mn1 N2 C7 C8 -46.92(11) . . . . ?
Mn1 N2 C13 C14 -33.82(14) . . . . ?
Mn1 N2 C13 C15 37.38(15) . . . . ?
Mn1 N3 C8 C7 -1.11(14) . . . . ?
Mn1 N3 C8 C9 -178.52(10) . . . . ?
Mn1 N3 C12 C11 177.26(10) . . . . ?
N1 C1 C2 C3 -1.7(2) . . . . ?
N1 C5 C6 N2 -31.47(15) . . . . ?
N2 C7 C8 N3 34.93(15) . . . . ?
N2 C7 C8 C9 -147.64(12) . . . . ?
N2 C13 C14 C15 109.31(13) . . . . ?
N2 C13 C15 C14 -110.40(13) . . . . ?
N3 C8 C9 C10 1.2(2) . . . . ?
C1 N1 C5 C4 -0.61(19) . . . . ?
C1 N1 C5 C6 -177.29(11) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C3 C4 C5 N1 -1.4(2) . . . . ?
C3 C4 C5 C6 175.12(13) . . . . ?
C4 C5 C6 N2 151.84(12) . . . . ?
C5 N1 C1 C2 2.2(2) . . . . ?
C6 N2 C7 C8 -156.76(10) . . . . ?
C6 N2 C13 C14 84.89(14) . . . . ?
C6 N2 C13 C15 156.09(11) . . . . ?
C7 N2 C6 C5 156.68(10) . . . . ?
C7 N2 C13 C14 -152.54(11) . . . . ?
C7 N2 C13 C15 -81.35(14) . . . . ?
C7 C8 C9 C10 -176.06(12) . . . . ?
C8 N3 C12 C11 -1.64(19) . . . . ?
C8 C9 C10 C11 -1.8(2) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C10 C11 C12 N3 1.1(2) . . . . ?
C12 N3 C8 C7 177.90(11) . . . . ?
C12 N3 C8 C9 0.48(18) . . . . ?
C13 N2 C6 C5 -81.77(13) . . . . ?
C13 N2 C7 C8 81.28(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
