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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_akasab_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2290122'
loop_
_audit_author_name
_audit_author_address
'Akshara Bisarya'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (Cy2NNN)MnCl2
_chemical_name_systematic        (Cy2NNN)MnCl2
_chemical_formula_moiety         'C19 H26 Cl2 Mn N3'
_chemical_formula_sum            'C19 H26 Cl2 Mn N3'
_chemical_formula_weight         422.27
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   7.7457(18)
_cell_length_b                   15.224(4)
_cell_length_c                   17.898(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.367(6)
_cell_angle_gamma                90
_cell_volume                     2076.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.61
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48767
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.637
_diffrn_reflns_theta_min         2.673
_diffrn_ambient_temperature      298.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON II 7'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_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                3278
_reflns_number_total             3913
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 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         0.290
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3913
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.062
_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)+(0.0358P)²+1.4079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-C1 \\sim N1-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C5 \\sim C1A-C5A
 with sigma of 0.02
 C2-C6 \\sim C2A-C6A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 C3-C5 \\sim C3A-C5A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 N1-C2 \\sim N1-C2A
 with sigma of 0.04
 N1-C5 \\sim N1-C5A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C6 \\sim C1A-C6A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C5 \\sim C2A-C5A
 with sigma of 0.04
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
3. Others
 Sof(C1A)=Sof(H1A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C6A)=Sof(H6A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-
 FVAR(1)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C1(H1), C1A(H1A)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C5A(H5AA,H5AB),
 C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2A(H2AA,H2AB)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C6(H6), C6A(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.45223(4) 0.45713(2) 0.30429(2) 0.04808(13) Uani 1 1 d . . . . .
Cl1 Cl 0.73012(8) 0.44714(6) 0.38022(5) 0.0770(2) Uani 1 1 d . . . . .
Cl2 Cl 0.34211(10) 0.33004(5) 0.23905(4) 0.0693(2) Uani 1 1 d . . . . .
N1 N 0.5367(3) 0.54189(15) 0.20280(13) 0.0664(6) Uani 1 1 d D . . . .
N2 N 0.3085(2) 0.58239(12) 0.29204(10) 0.0450(4) Uani 1 1 d . . . . .
N3 N 0.2655(2) 0.46114(11) 0.39502(10) 0.0429(4) Uani 1 1 d . . . . .
C7 C 0.4640(4) 0.61638(18) 0.19389(16) 0.0678(7) Uani 1 1 d . . . . .
H7 H 0.494431 0.655518 0.158530 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3322(3) 0.64112(16) 0.23902(13) 0.0536(6) Uani 1 1 d . . . . .
C9 C 0.1875(3) 0.59807(14) 0.33514(12) 0.0450(5) Uani 1 1 d . . . . .
C10 C 0.0839(3) 0.67307(16) 0.32499(14) 0.0565(6) Uani 1 1 d . . . . .
H10 H -0.000382 0.682855 0.355067 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1073(4) 0.73257(17) 0.27011(15) 0.0636(7) Uani 1 1 d . . . . .
H11 H 0.037476 0.782585 0.262134 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2344(4) 0.71793(16) 0.22699(15) 0.0626(7) Uani 1 1 d . . . . .
H12 H 0.254386 0.758465 0.190624 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1724(3) 0.53008(14) 0.39156(13) 0.0459(5) Uani 1 1 d . . . . .
H13 H 0.094303 0.537490 0.424925 0.055 Uiso 1 1 calc R U . . .
C14 C 0.2402(3) 0.39526(15) 0.45249(12) 0.0469(5) Uani 1 1 d . . . . .
H14 H 0.170627 0.422020 0.487103 0.056 Uiso 1 1 calc R U . . .
C15 C 0.4141(3) 0.36635(18) 0.49837(15) 0.0643(7) Uani 1 1 d . . . . .
H15A H 0.475957 0.416844 0.523186 0.077 Uiso 1 1 calc R U . . .
H15B H 0.485967 0.340655 0.464913 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3843(4) 0.2990(2) 0.55799(16) 0.0756(8) Uani 1 1 d . . . . .
H16A H 0.496880 0.278460 0.585091 0.091 Uiso 1 1 calc R U . . .
H16B H 0.323148 0.326820 0.594445 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2787(4) 0.22179(19) 0.52249(17) 0.0747(8) Uani 1 1 d . . . . .
H17A H 0.253281 0.183147 0.562223 0.090 Uiso 1 1 calc R U . . .
H17B H 0.347252 0.188958 0.491692 0.090 Uiso 1 1 calc R U . . .
C18 C 0.1082(4) 0.25076(18) 0.47347(16) 0.0684(7) Uani 1 1 d . . . . .
H18A H 0.032849 0.276508 0.505412 0.082 Uiso 1 1 calc R U . . .
H18B H 0.048348 0.199930 0.448313 0.082 Uiso 1 1 calc R U . . .
C19 C 0.1394(3) 0.31750(16) 0.41399(14) 0.0534(6) Uani 1 1 d . . . . .
H19A H 0.205524 0.290434 0.378947 0.064 Uiso 1 1 calc R U . . .
H19B H 0.027806 0.337148 0.385280 0.064 Uiso 1 1 calc R U . . .
C1 C 0.6566(6) 0.5269(3) 0.1462(3) 0.0554(15) Uani 0.660(10) 1 d D . P A 1
H1 H 0.648475 0.571849 0.106520 0.066 Uiso 0.660(10) 1 calc R U P A 1
C2 C 0.6195(11) 0.4305(5) 0.1155(5) 0.084(3) Uani 0.660(10) 1 d D . P A 1
H2A H 0.625269 0.390667 0.158183 0.101 Uiso 0.660(10) 1 calc R U P A 1
H2B H 0.501748 0.427575 0.085884 0.101 Uiso 0.660(10) 1 calc R U P A 1
C3 C 0.9653(13) 0.4917(10) 0.1371(7) 0.122(5) Uani 0.660(10) 1 d D . P A 1
H3A H 0.976149 0.542568 0.105601 0.146 Uiso 0.660(10) 1 calc R U P A 1
H3B H 1.080225 0.479594 0.166971 0.146 Uiso 0.660(10) 1 calc R U P A 1
C4 C 0.9107(11) 0.4181(4) 0.0892(4) 0.093(3) Uani 0.660(10) 1 d D . P A 1
H4A H 0.963684 0.424680 0.044412 0.111 Uiso 0.660(10) 1 calc R U P A 1
H4B H 0.962881 0.366362 0.115781 0.111 Uiso 0.660(10) 1 calc R U P A 1
C5 C 0.8380(8) 0.5132(7) 0.1906(5) 0.106(3) Uani 0.660(10) 1 d D . P A 1
H5A H 0.836914 0.465403 0.226379 0.128 Uiso 0.660(10) 1 calc R U P A 1
H5B H 0.876641 0.565942 0.219258 0.128 Uiso 0.660(10) 1 calc R U P A 1
C6 C 0.7505(14) 0.4011(6) 0.0664(7) 0.119(4) Uani 0.660(10) 1 d D . P A 1
H6 H 0.713455 0.371430 0.020892 0.143 Uiso 0.660(10) 1 calc R U P A 1
C1A C 0.6891(18) 0.4969(8) 0.1742(7) 0.092(6) Uani 0.340(10) 1 d D . P A 2
H1A H 0.739301 0.447453 0.205942 0.111 Uiso 0.340(10) 1 calc R U P A 2
C5A C 0.8167(17) 0.5599(8) 0.1607(9) 0.082(4) Uani 0.340(10) 1 d D . P A 2
H5AA H 0.875243 0.584029 0.208770 0.098 Uiso 0.340(10) 1 calc R U P A 2
H5AB H 0.758089 0.607799 0.130450 0.098 Uiso 0.340(10) 1 calc R U P A 2
C3A C 0.954(2) 0.5191(13) 0.1192(11) 0.083(6) Uani 0.340(10) 1 d D . P A 2
H3AA H 1.015189 0.566077 0.098405 0.100 Uiso 0.340(10) 1 calc R U P A 2
H3AB H 1.038935 0.487752 0.155938 0.100 Uiso 0.340(10) 1 calc R U P A 2
C4A C 0.884(2) 0.4595(14) 0.0585(12) 0.126(7) Uani 0.340(10) 1 d D . P A 2
H4AA H 0.928485 0.478531 0.013710 0.151 Uiso 0.340(10) 1 calc R U P A 2
H4AB H 0.935368 0.402230 0.072176 0.151 Uiso 0.340(10) 1 calc R U P A 2
C6A C 0.7190(18) 0.4486(12) 0.0388(6) 0.085(4) Uani 0.340(10) 1 d D . P A 2
H6A H 0.674936 0.427990 -0.009764 0.102 Uiso 0.340(10) 1 calc R U P A 2
C2A C 0.5918(17) 0.4683(11) 0.0921(6) 0.072(4) Uani 0.340(10) 1 d D . P A 2
H2AA H 0.521573 0.416471 0.096464 0.086 Uiso 0.340(10) 1 calc R U P A 2
H2AB H 0.513114 0.514991 0.070513 0.086 Uiso 0.340(10) 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
Mn1 Cl1 2.3346(9) . ?
Mn1 Cl2 2.3400(8) . ?
Mn1 N1 2.412(2) . ?
Mn1 N2 2.1991(18) . ?
Mn1 N3 2.3618(18) . ?
N1 C7 1.263(3) . ?
N1 C1 1.510(5) . ?
N1 C1A 1.530(12) . ?
N2 C8 1.340(3) . ?
N2 C9 1.338(3) . ?
N3 C13 1.269(3) . ?
N3 C14 1.475(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.461(4) . ?
C8 C12 1.389(3) . ?
C9 C10 1.389(3) . ?
C9 C13 1.466(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.512(3) . ?
C14 C19 1.514(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.527(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.506(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.514(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.522(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C1 H1 0.9800 . ?
C1 C2 1.575(7) . ?
C1 C5 1.499(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C6 1.525(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.427(9) . ?
C3 C5 1.530(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C6 1.261(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C1A H1A 0.9800 . ?
C1A C5A 1.430(12) . ?
C1A C2A 1.587(14) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C3A 1.532(14) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.442(14) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C6A 1.277(14) . ?
C6A H6A 0.9300 . ?
C6A C2A 1.519(12) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 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 Mn1 Cl2 116.85(3) . . ?
Cl1 Mn1 N1 97.27(6) . . ?
Cl1 Mn1 N3 102.47(5) . . ?
Cl2 Mn1 N1 100.98(6) . . ?
Cl2 Mn1 N3 98.69(5) . . ?
N2 Mn1 Cl1 120.78(5) . . ?
N2 Mn1 Cl2 122.32(5) . . ?
N2 Mn1 N1 70.26(7) . . ?
N2 Mn1 N3 71.60(6) . . ?
N3 Mn1 N1 141.85(7) . . ?
C7 N1 Mn1 113.58(17) . . ?
C7 N1 C1 111.4(3) . . ?
C7 N1 C1A 135.5(5) . . ?
C1 N1 Mn1 135.0(2) . . ?
C1A N1 Mn1 110.0(5) . . ?
C8 N2 Mn1 121.18(15) . . ?
C9 N2 Mn1 119.46(14) . . ?
C9 N2 C8 119.25(19) . . ?
C13 N3 Mn1 113.65(15) . . ?
C13 N3 C14 116.80(19) . . ?
C14 N3 Mn1 129.54(13) . . ?
N1 C7 H7 119.9 . . ?
N1 C7 C8 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
N2 C8 C7 114.7(2) . . ?
N2 C8 C12 122.1(2) . . ?
C12 C8 C7 123.2(2) . . ?
N2 C9 C10 121.3(2) . . ?
N2 C9 C13 115.00(19) . . ?
C10 C9 C13 123.7(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C8 C12 H12 120.8 . . ?
C11 C12 C8 118.4(2) . . ?
C11 C12 H12 120.8 . . ?
N3 C13 C9 120.2(2) . . ?
N3 C13 H13 119.9 . . ?
C9 C13 H13 119.9 . . ?
N3 C14 H14 108.4 . . ?
N3 C14 C15 111.08(19) . . ?
N3 C14 C19 109.67(18) . . ?
C15 C14 H14 108.4 . . ?
C15 C14 C19 110.8(2) . . ?
C19 C14 H14 108.4 . . ?
C14 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C14 C15 C16 110.1(2) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.6(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.6(2) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.6(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C14 C19 C18 109.7(2) . . ?
C14 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N1 C1 H1 114.4 . . ?
N1 C1 C2 106.2(4) . . ?
C2 C1 H1 114.4 . . ?
C5 C1 N1 107.2(5) . . ?
C5 C1 H1 114.4 . . ?
C5 C1 C2 98.7(7) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C6 C2 C1 112.1(5) . . ?
C6 C2 H2A 109.2 . . ?
C6 C2 H2B 109.2 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C4 C3 C5 112.9(7) . . ?
C5 C3 H3A 109.0 . . ?
C5 C3 H3B 109.0 . . ?
C3 C4 H4A 106.9 . . ?
C3 C4 H4B 106.9 . . ?
H4A C4 H4B 106.7 . . ?
C6 C4 C3 121.6(7) . . ?
C6 C4 H4A 106.9 . . ?
C6 C4 H4B 106.9 . . ?
C1 C5 C3 110.2(7) . . ?
C1 C5 H5A 109.6 . . ?
C1 C5 H5B 109.6 . . ?
C3 C5 H5A 109.6 . . ?
C3 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C2 C6 H6 121.0 . . ?
C4 C6 C2 118.1(8) . . ?
C4 C6 H6 121.0 . . ?
N1 C1A H1A 113.5 . . ?
N1 C1A C2A 99.6(11) . . ?
C5A C1A N1 110.8(10) . . ?
C5A C1A H1A 113.5 . . ?
C5A C1A C2A 104.7(12) . . ?
C2A C1A H1A 113.5 . . ?
C1A C5A H5AA 109.3 . . ?
C1A C5A H5AB 109.3 . . ?
C1A C5A C3A 111.7(11) . . ?
H5AA C5A H5AB 107.9 . . ?
C3A C5A H5AA 109.3 . . ?
C3A C5A H5AB 109.3 . . ?
C5A C3A H3AA 108.5 . . ?
C5A C3A H3AB 108.5 . . ?
H3AA C3A H3AB 107.5 . . ?
C4A C3A C5A 115.1(12) . . ?
C4A C3A H3AA 108.5 . . ?
C4A C3A H3AB 108.5 . . ?
C3A C4A H4AA 107.2 . . ?
C3A C4A H4AB 107.2 . . ?
H4AA C4A H4AB 106.8 . . ?
C6A C4A C3A 120.5(12) . . ?
C6A C4A H4AA 107.2 . . ?
C6A C4A H4AB 107.2 . . ?
C4A C6A H6A 118.9 . . ?
C4A C6A C2A 122.3(10) . . ?
C2A C6A H6A 118.9 . . ?
C1A C2A H2AA 109.1 . . ?
C1A C2A H2AB 109.1 . . ?
C6A C2A C1A 112.5(9) . . ?
C6A C2A H2AA 109.1 . . ?
C6A C2A H2AB 109.1 . . ?
H2AA C2A H2AB 107.8 . . ?

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 C7 C8 -4.5(3) . . . . ?
Mn1 N1 C1 C2 43.8(6) . . . . ?
Mn1 N1 C1 C5 -60.9(7) . . . . ?
Mn1 N1 C1A C5A -138.2(11) . . . . ?
Mn1 N1 C1A C2A 111.9(9) . . . . ?
Mn1 N2 C8 C7 -2.5(3) . . . . ?
Mn1 N2 C8 C12 175.63(18) . . . . ?
Mn1 N2 C9 C10 -174.74(17) . . . . ?
Mn1 N2 C9 C13 4.2(2) . . . . ?
Mn1 N3 C13 C9 -0.3(3) . . . . ?
Mn1 N3 C14 C15 50.3(3) . . . . ?
Mn1 N3 C14 C19 -72.5(2) . . . . ?
N1 C7 C8 N2 4.8(4) . . . . ?
N1 C7 C8 C12 -173.3(3) . . . . ?
N1 C1 C2 C6 -171.5(7) . . . . ?
N1 C1 C5 C3 176.4(7) . . . . ?
N1 C1A C5A C3A -170.1(12) . . . . ?
N1 C1A C2A C6A 160.9(10) . . . . ?
N2 C8 C12 C11 -1.3(4) . . . . ?
N2 C9 C10 C11 -0.6(4) . . . . ?
N2 C9 C13 N3 -2.5(3) . . . . ?
N3 C14 C15 C16 179.4(2) . . . . ?
N3 C14 C19 C18 -178.2(2) . . . . ?
C7 N1 C1 C2 -135.8(5) . . . . ?
C7 N1 C1 C5 119.5(6) . . . . ?
C7 N1 C1A C5A 29.5(17) . . . . ?
C7 N1 C1A C2A -80.3(9) . . . . ?
C7 C8 C12 C11 176.6(3) . . . . ?
C8 N2 C9 C10 1.3(3) . . . . ?
C8 N2 C9 C13 -179.75(19) . . . . ?
C9 N2 C8 C7 -178.4(2) . . . . ?
C9 N2 C8 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C9 C13 N3 176.4(2) . . . . ?
C10 C11 C12 C8 2.0(4) . . . . ?
C13 N3 C14 C15 -131.2(2) . . . . ?
C13 N3 C14 C19 105.9(2) . . . . ?
C13 C9 C10 C11 -179.5(2) . . . . ?
C14 N3 C13 C9 -178.98(18) . . . . ?
C14 C15 C16 C17 55.7(4) . . . . ?
C15 C14 C19 C18 58.8(3) . . . . ?
C15 C16 C17 C18 -53.8(4) . . . . ?
C16 C17 C18 C19 54.3(3) . . . . ?
C17 C18 C19 C14 -56.4(3) . . . . ?
C19 C14 C15 C16 -58.4(3) . . . . ?
C1 N1 C7 C8 175.2(3) . . . . ?
C1 C2 C6 C4 43.9(13) . . . . ?
C2 C1 C5 C3 66.4(10) . . . . ?
C3 C4 C6 C2 -27.5(17) . . . . ?
C4 C3 C5 C1 -55.3(14) . . . . ?
C5 C1 C2 C6 -60.7(9) . . . . ?
C5 C3 C4 C6 32.2(18) . . . . ?
C1A N1 C7 C8 -171.9(8) . . . . ?
C1A C5A C3A C4A 42(3) . . . . ?
C5A C1A C2A C6A 46.3(17) . . . . ?
C5A C3A C4A C6A 5(3) . . . . ?
C3A C4A C6A C2A -23(3) . . . . ?
C4A C6A C2A C1A -4(3) . . . . ?
C2A C1A C5A C3A -64(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_phnnnmncl2_1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2311994'
loop_
_audit_author_name
_audit_author_address
'Akshara Bisarya'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (Ph2NNN)MnCl2
_chemical_name_systematic        (Ph2NNN)MnCl2
_chemical_formula_moiety         'C19 H15 Cl2 Mn N3'
_chemical_formula_sum            'C19 H15 Cl2 Mn N3'
_chemical_formula_weight         411.18
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_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'
'-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                   7.6526(10)
_cell_length_b                   17.402(2)
_cell_length_c                   13.8792(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.775(4)
_cell_angle_gamma                90
_cell_volume                     1826.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            21648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.772
_diffrn_ambient_temperature      296.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON II 7'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_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                1427
_reflns_number_total             1691
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 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         0.351
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.109
_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)+(0.0145P)²+2.5647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C9(H9)
;
_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
Mn1 Mn 0.500000 0.56944(3) 0.750000 0.04469(17) Uani 1 2 d S T P . .
Cl2 Cl 0.31820(10) 0.63834(4) 0.83942(6) 0.0708(2) Uani 1 1 d . . . . .
N3 N 0.3082(3) 0.52536(11) 0.61180(15) 0.0490(5) Uani 1 1 d . . . . .
N2 N 0.500000 0.44334(14) 0.750000 0.0463(7) Uani 1 2 d S T P . .
C6 C 0.2211(3) 0.57334(15) 0.53591(19) 0.0516(6) Uani 1 1 d . . . . .
C1 C 0.1519(4) 0.64163(16) 0.5609(2) 0.0696(8) Uani 1 1 d . . . . .
H1 H 0.157712 0.654904 0.626194 0.083 Uiso 1 1 calc R U . . .
C2 C 0.0729(4) 0.69118(18) 0.4886(2) 0.0762(9) Uani 1 1 d . . . . .
H2 H 0.023334 0.737049 0.505778 0.091 Uiso 1 1 calc R U . . .
C3 C 0.0675(4) 0.6730(2) 0.3932(2) 0.0829(10) Uani 1 1 d . . . . .
H3 H 0.016198 0.706577 0.344849 0.099 Uiso 1 1 calc R U . . .
C4 C 0.1377(5) 0.6055(3) 0.3689(2) 0.1101(15) Uani 1 1 d . . . . .
H4 H 0.134246 0.593158 0.303385 0.132 Uiso 1 1 calc R U . . .
C5 C 0.2140(4) 0.5547(2) 0.4390(2) 0.0852(11) Uani 1 1 d . . . . .
H5 H 0.260213 0.508359 0.421106 0.102 Uiso 1 1 calc R U . . .
C7 C 0.3045(3) 0.45253(15) 0.6012(2) 0.0555(7) Uani 1 1 d . . . . .
H7 H 0.239486 0.430259 0.546152 0.067 Uiso 1 1 calc R U . . .
C8 C 0.4044(3) 0.40472(14) 0.6769(2) 0.0544(7) Uani 1 1 d . . . . .
C9 C 0.4014(4) 0.32453(15) 0.6753(3) 0.0761(10) Uani 1 1 d . . . . .
H9 H 0.333679 0.298286 0.624378 0.091 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.2852(2) 0.750000 0.0866(16) Uani 1 2 d S T P . .
H10 H 0.500000 0.231744 0.750000 0.104 Uiso 1 2 d R U P . .


_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 Cl2 2.3324(8) 2_656 ?
Mn1 Cl2 2.3325(7) . ?
Mn1 N3 2.359(2) . ?
Mn1 N3 2.359(2) 2_656 ?
Mn1 N2 2.194(3) . ?
N3 C6 1.427(3) . ?
N3 C7 1.276(3) . ?
N2 C8 1.338(3) . ?
N2 C8 1.338(3) 2_656 ?
C6 C1 1.367(4) . ?
C6 C5 1.376(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.389(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.356(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(4) . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.461(4) . ?
C8 C9 1.396(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9296 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Mn1 Cl2 118.13(4) 2_656 . ?
Cl2 Mn1 N3 94.72(5) 2_656 . ?
Cl2 Mn1 N3 104.60(5) . . ?
Cl2 Mn1 N3 104.60(5) 2_656 2_656 ?
Cl2 Mn1 N3 94.71(5) . 2_656 ?
N3 Mn1 N3 142.04(10) 2_656 . ?
N2 Mn1 Cl2 120.93(2) . . ?
N2 Mn1 Cl2 120.93(2) . 2_656 ?
N2 Mn1 N3 71.02(5) . 2_656 ?
N2 Mn1 N3 71.02(5) . . ?
C6 N3 Mn1 124.92(15) . . ?
C7 N3 Mn1 114.65(17) . . ?
C7 N3 C6 119.8(2) . . ?
C8 N2 Mn1 120.15(14) . . ?
C8 N2 Mn1 120.15(14) 2_656 . ?
C8 N2 C8 119.7(3) . 2_656 ?
C1 C6 N3 118.5(2) . . ?
C1 C6 C5 119.5(3) . . ?
C5 C6 N3 121.9(3) . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0(3) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
N3 C7 H7 120.6 . . ?
N3 C7 C8 118.9(2) . . ?
C8 C7 H7 120.6 . . ?
N2 C8 C7 115.1(2) . . ?
N2 C8 C9 121.3(3) . . ?
C9 C8 C7 123.6(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 C9 120.0(4) 2_656 . ?
C9 C10 H10 120.0 2_656 . ?
C9 C10 H10 120.0 . . ?

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
Mn1 N3 C6 C1 -40.9(3) . . . . ?
Mn1 N3 C6 C5 135.4(2) . . . . ?
Mn1 N3 C7 C8 4.8(3) . . . . ?
Mn1 N2 C8 C7 -0.2(3) . . . . ?
Mn1 N2 C8 C9 -179.7(2) . . . . ?
N3 C6 C1 C2 177.3(3) . . . . ?
N3 C6 C5 C4 -176.0(3) . . . . ?
N3 C7 C8 N2 -3.3(3) . . . . ?
N3 C7 C8 C9 176.2(3) . . . . ?
N2 C8 C9 C10 -0.5(4) . . . . ?
C6 N3 C7 C8 175.9(2) . . . . ?
C6 C1 C2 C3 -1.5(5) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C5 C6 C1 C2 0.9(4) . . . . ?
C7 N3 C6 C1 149.0(3) . . . . ?
C7 N3 C6 C5 -34.7(4) . . . . ?
C7 C8 C9 C10 180.0(2) . . . . ?
C8 N2 C8 C7 179.8(3) 2_656 . . . ?
C8 N2 C8 C9 0.3(2) 2_656 . . . ?
C8 C9 C10 C9 0.26(19) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_tBuNNNMnCl2_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2290401'
loop_
_audit_author_name
_audit_author_address
'Akshara Bisarya'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        (tBu2NNN)MnCl2
_chemical_name_common            (tBu2NNN)MnCl2
_chemical_formula_moiety         'C15 H23 Cl2 Mn N3, C H2 Cl2'
_chemical_formula_sum            'C16 H25 Cl4 Mn N3'
_chemical_formula_weight         456.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8115(11)
_cell_length_b                   14.4759(15)
_cell_length_c                   16.0170(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.785(3)
_cell_angle_gamma                90
_cell_volume                     2218.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9302
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.37

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON II 7'
_diffrn_reflns_number            38668
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.128
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4520
_reflns_number_gt                3665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+2.4390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4520
_refine_ls_number_parameters     264
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.23108(4) 0.42479(3) 0.65427(2) 0.04207(12) Uani 1 1 d . . . . .
Cl2 Cl 0.41900(9) 0.32400(5) 0.70802(5) 0.0659(2) Uani 1 1 d . . . . .
Cl1 Cl 0.00407(8) 0.40822(7) 0.67461(6) 0.0787(3) Uani 1 1 d . . . . .
Cl3 Cl 0.8247(16) 0.4404(8) 0.9132(4) 0.129(3) Uani 0.53(2) 1 d D U P A 1
Cl4 Cl 0.7296(6) 0.5721(6) 0.7764(3) 0.0801(14) Uani 0.53(2) 1 d D U P A 1
C16 C 0.749(4) 0.4514(17) 0.7995(14) 0.087(2) Uani 0.53(2) 1 d D U P A 1
H16A H 0.809913 0.423388 0.766499 0.105 Uiso 0.53(2) 1 calc R U P A 1
H16B H 0.658977 0.420846 0.785183 0.105 Uiso 0.53(2) 1 calc R U P A 1
Cl3' Cl 0.7621(15) 0.4100(9) 0.9051(6) 0.127(2) Uani 0.47(2) 1 d . U P A 2
Cl4' Cl 0.7283(10) 0.5524(9) 0.7842(6) 0.129(3) Uani 0.47(2) 1 d . U P A 2
C16' C 0.751(5) 0.441(2) 0.8055(19) 0.097(3) Uani 0.47(2) 1 d . U P A 2
H16C H 0.673517 0.407483 0.769986 0.117 Uiso 0.47(2) 1 calc R U P A 2
H16D H 0.835471 0.421130 0.788779 0.117 Uiso 0.47(2) 1 calc R U P A 2
N2 N 0.3166(2) 0.53253(13) 0.58514(13) 0.0387(4) Uani 1 1 d . . . . .
N3 N 0.1884(2) 0.38276(14) 0.50640(14) 0.0434(5) Uani 1 1 d . . . . .
N1 N 0.3096(2) 0.55046(15) 0.75026(14) 0.0467(5) Uani 1 1 d . . . . .
C6 C 0.3811(3) 0.60553(17) 0.62741(16) 0.0421(6) Uani 1 1 d . . . . .
C10 C 0.3114(3) 0.52304(17) 0.50144(16) 0.0416(6) Uani 1 1 d . . . . .
C5 C 0.3737(3) 0.61165(18) 0.71782(17) 0.0479(6) Uani 1 1 d . . . . .
H5 H 0.416242 0.660657 0.751221 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4464(3) 0.67141(19) 0.58729(19) 0.0521(7) Uani 1 1 d . . . . .
H7 H 0.491238 0.721702 0.617623 0.062 Uiso 1 1 calc R U . . .
C11 C 0.2371(3) 0.44036(19) 0.46159(17) 0.0471(6) Uani 1 1 d . . . . .
H11 H 0.225988 0.430547 0.403091 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3745(3) 0.5866(2) 0.45740(18) 0.0516(7) Uani 1 1 d . . . . .
H9 H 0.370300 0.579199 0.399204 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4436(3) 0.6609(2) 0.50112(19) 0.0566(7) Uani 1 1 d . . . . .
H8 H 0.488059 0.703614 0.472898 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1097(3) 0.30039(19) 0.46548(19) 0.0519(7) Uani 1 1 d . . . . .
C13 C -0.0439(3) 0.3261(3) 0.4496(3) 0.0863(12) Uani 1 1 d . . . . .
H13A H -0.067775 0.340505 0.503096 0.129 Uiso 1 1 calc R U . . .
H13B H -0.099650 0.275083 0.423138 0.129 Uiso 1 1 calc R U . . .
H13C H -0.061309 0.378910 0.412540 0.129 Uiso 1 1 calc R U . . .
C15 C 0.1451(4) 0.2219(2) 0.5278(3) 0.0886(12) Uani 1 1 d . . . . .
H15A H 0.243546 0.209353 0.538171 0.133 Uiso 1 1 calc R U . . .
H15B H 0.093901 0.167821 0.504497 0.133 Uiso 1 1 calc R U . . .
H15C H 0.120645 0.238260 0.580728 0.133 Uiso 1 1 calc R U . . .
C14 C 0.1432(4) 0.2741(3) 0.3797(2) 0.0888(12) Uani 1 1 d . . . . .
H14A H 0.117830 0.324022 0.339880 0.133 Uiso 1 1 calc R U . . .
H14B H 0.091428 0.219777 0.357615 0.133 Uiso 1 1 calc R U . . .
H14C H 0.241468 0.261892 0.387807 0.133 Uiso 1 1 calc R U . . .
C1 C 0.2967(3) 0.5597(2) 0.84146(18) 0.0594(8) Uani 1 1 d D U . . .
C2 C 0.3152(15) 0.4625(7) 0.8782(11) 0.089(4) Uani 0.624(14) 1 d D U P B 1
H2A H 0.251017 0.421500 0.842162 0.134 Uiso 0.624(14) 1 calc R U P B 1
H2B H 0.297174 0.462534 0.934698 0.134 Uiso 0.624(14) 1 calc R U P B 1
H2C H 0.409227 0.442147 0.880899 0.134 Uiso 0.624(14) 1 calc R U P B 1
C3 C 0.4348(11) 0.5977(8) 0.8987(5) 0.081(2) Uani 0.624(14) 1 d D U P B 1
H3A H 0.510639 0.557160 0.894968 0.121 Uiso 0.624(14) 1 calc R U P B 1
H3B H 0.425490 0.601112 0.957008 0.121 Uiso 0.624(14) 1 calc R U P B 1
H3C H 0.453208 0.658204 0.879261 0.121 Uiso 0.624(14) 1 calc R U P B 1
C4 C 0.1732(13) 0.6239(10) 0.8395(10) 0.126(5) Uani 0.624(14) 1 d D U P B 1
H4A H 0.199133 0.685945 0.828435 0.190 Uiso 0.624(14) 1 calc R U P B 1
H4B H 0.146860 0.621705 0.893692 0.190 Uiso 0.624(14) 1 calc R U P B 1
H4C H 0.095848 0.604660 0.795051 0.190 Uiso 0.624(14) 1 calc R U P B 1
C2A C 0.256(3) 0.4686(13) 0.872(2) 0.089(4) Uani 0.376(14) 1 d D U P B 2
H2AA H 0.162437 0.453629 0.842084 0.134 Uiso 0.376(14) 1 calc R U P B 2
H2AB H 0.260066 0.471635 0.932217 0.134 Uiso 0.376(14) 1 calc R U P B 2
H2AC H 0.318984 0.421801 0.860753 0.134 Uiso 0.376(14) 1 calc R U P B 2
C3A C 0.377(2) 0.6343(11) 0.8916(10) 0.081(2) Uani 0.376(14) 1 d D U P B 2
H3AA H 0.473307 0.629153 0.889029 0.121 Uiso 0.376(14) 1 calc R U P B 2
H3AB H 0.368590 0.629719 0.950108 0.121 Uiso 0.376(14) 1 calc R U P B 2
H3AC H 0.340902 0.692880 0.868589 0.121 Uiso 0.376(14) 1 calc R U P B 2
C4A C 0.1407(17) 0.5758(18) 0.8364(19) 0.126(5) Uani 0.376(14) 1 d D U P B 2
H4AA H 0.110777 0.630269 0.803170 0.190 Uiso 0.376(14) 1 calc R U P B 2
H4AB H 0.125189 0.583723 0.893077 0.190 Uiso 0.376(14) 1 calc R U P B 2
H4AC H 0.088344 0.523524 0.809756 0.190 Uiso 0.376(14) 1 calc R U P B 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
Mn1 N2 2.185(2) . ?
Mn1 Cl1 2.3337(9) . ?
Mn1 Cl2 2.3595(8) . ?
Mn1 N3 2.391(2) . ?
Mn1 N1 2.396(2) . ?
Cl3 C16 1.81(2) . ?
Cl4 C16 1.79(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
Cl3' C16' 1.64(3) . ?
Cl4' C16' 1.66(3) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
N2 C6 1.337(3) . ?
N2 C10 1.337(3) . ?
N3 C11 1.261(3) . ?
N3 C12 1.491(3) . ?
N1 C5 1.263(3) . ?
N1 C1 1.500(3) . ?
C6 C7 1.384(4) . ?
C6 C5 1.469(4) . ?
C10 C9 1.386(4) . ?
C10 C11 1.472(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C9 C8 1.376(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C12 C15 1.502(4) . ?
C12 C13 1.518(4) . ?
C12 C14 1.530(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C1 C3A 1.466(11) . ?
C1 C2A 1.491(14) . ?
C1 C2 1.520(9) . ?
C1 C4 1.522(9) . ?
C1 C4A 1.533(14) . ?
C1 C3 1.558(8) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?

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
N2 Mn1 Cl1 129.02(6) . . ?
N2 Mn1 Cl2 105.64(6) . . ?
Cl1 Mn1 Cl2 125.33(4) . . ?
N2 Mn1 N3 71.48(8) . . ?
Cl1 Mn1 N3 98.56(6) . . ?
Cl2 Mn1 N3 98.95(5) . . ?
N2 Mn1 N1 71.23(7) . . ?
Cl1 Mn1 N1 99.77(6) . . ?
Cl2 Mn1 N1 96.95(6) . . ?
N3 Mn1 N1 142.16(8) . . ?
Cl4 C16 Cl3 107.2(16) . . ?
Cl4 C16 H16A 110.3 . . ?
Cl3 C16 H16A 110.3 . . ?
Cl4 C16 H16B 110.3 . . ?
Cl3 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
Cl3' C16' Cl4' 116(2) . . ?
Cl3' C16' H16C 108.2 . . ?
Cl4' C16' H16C 108.2 . . ?
Cl3' C16' H16D 108.2 . . ?
Cl4' C16' H16D 108.2 . . ?
H16C C16' H16D 107.3 . . ?
C6 N2 C10 119.8(2) . . ?
C6 N2 Mn1 119.98(16) . . ?
C10 N2 Mn1 120.07(17) . . ?
C11 N3 C12 120.2(2) . . ?
C11 N3 Mn1 112.96(17) . . ?
C12 N3 Mn1 126.80(17) . . ?
C5 N1 C1 119.7(2) . . ?
C5 N1 Mn1 112.78(18) . . ?
C1 N1 Mn1 127.45(17) . . ?
N2 C6 C7 121.7(2) . . ?
N2 C6 C5 115.2(2) . . ?
C7 C6 C5 123.1(2) . . ?
N2 C10 C9 121.3(2) . . ?
N2 C10 C11 115.1(2) . . ?
C9 C10 C11 123.6(2) . . ?
N1 C5 C6 120.1(2) . . ?
N1 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
N3 C11 C10 120.3(2) . . ?
N3 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N3 C12 C15 107.0(2) . . ?
N3 C12 C13 106.0(2) . . ?
C15 C12 C13 111.8(3) . . ?
N3 C12 C14 113.6(3) . . ?
C15 C12 C14 110.2(3) . . ?
C13 C12 C14 108.3(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3A C1 C2A 128.5(15) . . ?
C3A C1 N1 116.7(7) . . ?
C2A C1 N1 109.0(13) . . ?
N1 C1 C2 105.4(7) . . ?
N1 C1 C4 105.8(6) . . ?
C2 C1 C4 126.9(10) . . ?
C3A C1 C4A 109.0(11) . . ?
C2A C1 C4A 79.3(15) . . ?
N1 C1 C4A 105.1(11) . . ?
N1 C1 C3 110.7(4) . . ?
C2 C1 C3 94.9(9) . . ?
C4 C1 C3 112.4(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2A H2AA 109.5 . . ?
C1 C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1 C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1 C4A H4AA 109.5 . . ?
C1 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1 C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
C10 N2 C6 C7 -1.5(4) . . . . ?
Mn1 N2 C6 C7 174.73(19) . . . . ?
C10 N2 C6 C5 176.7(2) . . . . ?
Mn1 N2 C6 C5 -7.0(3) . . . . ?
C6 N2 C10 C9 1.4(4) . . . . ?
Mn1 N2 C10 C9 -174.83(19) . . . . ?
C6 N2 C10 C11 -179.7(2) . . . . ?
Mn1 N2 C10 C11 4.1(3) . . . . ?
C1 N1 C5 C6 -177.1(2) . . . . ?
Mn1 N1 C5 C6 6.0(3) . . . . ?
N2 C6 C5 N1 0.0(4) . . . . ?
C7 C6 C5 N1 178.3(3) . . . . ?
N2 C6 C7 C8 0.3(4) . . . . ?
C5 C6 C7 C8 -177.9(3) . . . . ?
C12 N3 C11 C10 178.3(2) . . . . ?
Mn1 N3 C11 C10 0.1(3) . . . . ?
N2 C10 C11 N3 -2.7(3) . . . . ?
C9 C10 C11 N3 176.2(2) . . . . ?
N2 C10 C9 C8 -0.1(4) . . . . ?
C11 C10 C9 C8 -178.9(2) . . . . ?
C10 C9 C8 C7 -1.2(4) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C11 N3 C12 C15 144.2(3) . . . . ?
Mn1 N3 C12 C15 -37.8(3) . . . . ?
C11 N3 C12 C13 -96.3(3) . . . . ?
Mn1 N3 C12 C13 81.6(3) . . . . ?
C11 N3 C12 C14 22.5(4) . . . . ?
Mn1 N3 C12 C14 -159.6(2) . . . . ?
C5 N1 C1 C3A -8.0(10) . . . . ?
Mn1 N1 C1 C3A 168.4(9) . . . . ?
C5 N1 C1 C2A -163.5(11) . . . . ?
Mn1 N1 C1 C2A 12.9(11) . . . . ?
C5 N1 C1 C2 -140.8(6) . . . . ?
Mn1 N1 C1 C2 35.7(6) . . . . ?
C5 N1 C1 C4 82.7(7) . . . . ?
Mn1 N1 C1 C4 -100.8(7) . . . . ?
C5 N1 C1 C4A 112.8(11) . . . . ?
Mn1 N1 C1 C4A -70.7(11) . . . . ?
C5 N1 C1 C3 -39.3(6) . . . . ?
Mn1 N1 C1 C3 137.1(5) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane + DCM'
####################################################################### 
# 
# 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_iprmn1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2334625'
loop_
_audit_author_name
_audit_author_address
'Akshara Bisarya'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-07-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            (iPr2NNN)MnCl2
_chemical_name_systematic        (iPr2NNN)MnCl2
_chemical_formula_moiety         'C13 H19 Cl2 Mn N3'
_chemical_formula_sum            'C13 H19 Cl2 Mn N3'
_chemical_formula_weight         343.15
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_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                   11.2911(13)
_cell_length_b                   12.0182(14)
_cell_length_c                   12.2882(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.003(3)
_cell_angle_gamma                90
_cell_volume                     1617.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.592
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40218
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.124
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      295.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON II 7'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2830
_reflns_number_total             3560
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       
"Bruker APEX4 v2022.1-0'(Bruker AXS Inc., 2022)"
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 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         0.277
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3560
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.112
_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)+(0.0204P)²+1.3366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N2-C7 \\sim N2-C7A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C7-C12 \\sim C7A-C12A
 with sigma of 0.02
 N2-C8 \\sim N2-C8A
 with sigma of 0.04
 N2-C12 \\sim N2-C12A
 with sigma of 0.04
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C8A) = Uanis(C8)
Uanis(C7A) = Uanis(C7)
Uanis(C12) = Uanis(C12A)
4. Rigid body (RIGU) restrains
 C7, C8, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C8A, C12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C7A)=Sof(H7A)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C8A)=Sof(H8AA)=
 Sof(H8AB)=Sof(H8AC)=1-FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C7A(H7A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C12A(H12D,H12E,H12F), C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37761(3) 0.34481(4) 0.62522(3) 0.05341(14) Uani 1 1 d . . . . .
Cl1 Cl 0.31657(8) 0.30051(7) 0.78948(7) 0.0762(2) Uani 1 1 d . . . . .
Cl2 Cl 0.57463(6) 0.28401(7) 0.62598(7) 0.0704(2) Uani 1 1 d . . . . .
N1 N 0.23399(18) 0.43715(18) 0.50828(17) 0.0510(5) Uani 1 1 d . . . . .
N2 N 0.4124(2) 0.5347(2) 0.6568(2) 0.0675(7) Uani 1 1 d D . . . .
N3 N 0.25608(19) 0.21786(18) 0.49826(17) 0.0524(5) Uani 1 1 d . . . . .
C1 C 0.2309(2) 0.5483(2) 0.5127(2) 0.0558(6) Uani 1 1 d . . . . .
C2 C 0.1448(2) 0.3823(2) 0.4372(2) 0.0522(6) Uani 1 1 d . . . . .
C3 C 0.0477(3) 0.4373(3) 0.3688(2) 0.0635(7) Uani 1 1 d . . . . .
H3 H -0.014451 0.397872 0.320710 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0445(3) 0.5518(3) 0.3730(3) 0.0733(8) Uani 1 1 d . . . . .
H4 H -0.020016 0.590694 0.327458 0.088 Uiso 1 1 calc R U . . .
C5 C 0.1375(3) 0.6085(3) 0.4451(3) 0.0700(8) Uani 1 1 d . . . . .
H5 H 0.137259 0.685816 0.448119 0.084 Uiso 1 1 calc R U . . .
C6 C 0.3345(3) 0.5977(3) 0.5952(3) 0.0673(8) Uani 1 1 d . . . . .
H6 H 0.342523 0.674586 0.601787 0.081 Uiso 1 1 calc R U . . .
C7 C 0.5275(6) 0.5635(6) 0.7454(5) 0.0582(12) Uani 0.543(6) 1 d D . P A 1
H7 H 0.555402 0.487538 0.766311 0.070 Uiso 0.543(6) 1 calc R U P A 1
C8 C 0.6185(7) 0.5955(8) 0.7069(7) 0.090(2) Uani 0.543(6) 1 d D . P A 1
H8A H 0.656142 0.531860 0.682045 0.135 Uiso 0.543(6) 1 calc R U P A 1
H8B H 0.676993 0.633044 0.765019 0.135 Uiso 0.543(6) 1 calc R U P A 1
H8C H 0.590104 0.645309 0.645049 0.135 Uiso 0.543(6) 1 calc R U P A 1
C9 C 0.1613(2) 0.2616(2) 0.4366(2) 0.0545(6) Uani 1 1 d . . . . .
H9 H 0.102235 0.217041 0.390945 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2724(3) 0.0967(2) 0.4872(3) 0.0660(7) Uani 1 1 d . . . . .
H10 H 0.192206 0.061740 0.460642 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3466(4) 0.0785(3) 0.4008(3) 0.0932(11) Uani 1 1 d . . . . .
H11A H 0.359142 0.000185 0.392748 0.140 Uiso 1 1 calc R U . . .
H11B H 0.424176 0.114940 0.425025 0.140 Uiso 1 1 calc R U . . .
H11C H 0.303410 0.108740 0.330012 0.140 Uiso 1 1 calc R U . . .
C12 C 0.489(3) 0.594(4) 0.8507(12) 0.081(4) Uani 0.543(6) 1 d D . P A 1
H12A H 0.435282 0.656939 0.836405 0.121 Uiso 0.543(6) 1 calc R U P A 1
H12B H 0.559341 0.611237 0.909200 0.121 Uiso 0.543(6) 1 calc R U P A 1
H12C H 0.446460 0.531806 0.873507 0.121 Uiso 0.543(6) 1 calc R U P A 1
C13 C 0.3351(3) 0.0473(3) 0.5990(3) 0.0785(9) Uani 1 1 d . . . . .
H13A H 0.339083 -0.032124 0.592132 0.118 Uiso 1 1 calc R U . . .
H13B H 0.289960 0.065623 0.653447 0.118 Uiso 1 1 calc R U . . .
H13C H 0.416285 0.076856 0.622624 0.118 Uiso 1 1 calc R U . . .
C7A C 0.4989(7) 0.6140(7) 0.7343(7) 0.0582(12) Uani 0.457(6) 1 d D . P A 2
H7A H 0.440839 0.675655 0.727535 0.070 Uiso 0.457(6) 1 calc R U P A 2
C12A C 0.492(4) 0.578(5) 0.8519(14) 0.081(4) Uani 0.457(6) 1 d D . P A 2
H12D H 0.416115 0.603663 0.865871 0.121 Uiso 0.457(6) 1 calc R U P A 2
H12E H 0.558685 0.610298 0.906337 0.121 Uiso 0.457(6) 1 calc R U P A 2
H12F H 0.495828 0.498694 0.857421 0.121 Uiso 0.457(6) 1 calc R U P A 2
C8A C 0.5835(8) 0.6702(9) 0.7082(9) 0.090(2) Uani 0.457(6) 1 d D . P A 2
H8AA H 0.604470 0.636852 0.644400 0.135 Uiso 0.457(6) 1 calc R U P A 2
H8AB H 0.653923 0.671055 0.770342 0.135 Uiso 0.457(6) 1 calc R U P A 2
H8AC H 0.555828 0.744989 0.690238 0.135 Uiso 0.457(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
Mn1 Cl1 2.3464(9) . ?
Mn1 Cl2 2.3394(8) . ?
Mn1 N1 2.191(2) . ?
Mn1 N2 2.332(3) . ?
Mn1 N3 2.368(2) . ?
N1 C1 1.338(3) . ?
N1 C2 1.336(3) . ?
N2 C6 1.264(4) . ?
N2 C7 1.520(6) . ?
N2 C7A 1.523(7) . ?
N3 C9 1.266(3) . ?
N3 C10 1.478(3) . ?
C1 C5 1.378(4) . ?
C1 C6 1.475(4) . ?
C2 C3 1.379(4) . ?
C2 C9 1.463(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.289(8) . ?
C7 C12 1.508(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.519(4) . ?
C10 C13 1.507(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C7A H7A 0.9800 . ?
C7A C12A 1.528(18) . ?
C7A C8A 1.272(9) . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?

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 N3 100.17(6) . . ?
Cl2 Mn1 Cl1 113.75(3) . . ?
Cl2 Mn1 N3 101.55(6) . . ?
N1 Mn1 Cl1 110.75(6) . . ?
N1 Mn1 Cl2 135.49(6) . . ?
N1 Mn1 N2 71.42(9) . . ?
N1 Mn1 N3 71.05(8) . . ?
N2 Mn1 Cl1 98.72(6) . . ?
N2 Mn1 Cl2 100.56(7) . . ?
N2 Mn1 N3 141.94(8) . . ?
C1 N1 Mn1 120.12(18) . . ?
C2 N1 Mn1 120.00(17) . . ?
C2 N1 C1 119.7(2) . . ?
C6 N2 Mn1 115.0(2) . . ?
C6 N2 C7 130.0(4) . . ?
C6 N2 C7A 104.4(4) . . ?
C7 N2 Mn1 115.0(3) . . ?
C7A N2 Mn1 140.6(4) . . ?
C9 N3 Mn1 113.45(18) . . ?
C9 N3 C10 117.4(2) . . ?
C10 N3 Mn1 129.04(17) . . ?
N1 C1 C5 121.5(3) . . ?
N1 C1 C6 113.9(3) . . ?
C5 C1 C6 124.5(3) . . ?
N1 C2 C3 121.7(3) . . ?
N1 C2 C9 114.6(2) . . ?
C3 C2 C9 123.7(2) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C1 C5 C4 118.7(3) . . ?
C1 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
N2 C6 C1 119.5(3) . . ?
N2 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N2 C7 H7 98.0 . . ?
C8 C7 N2 115.1(6) . . ?
C8 C7 H7 98.0 . . ?
C8 C7 C12 131.8(11) . . ?
C12 C7 N2 107.0(11) . . ?
C12 C7 H7 98.0 . . ?
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 . . ?
N3 C9 C2 119.9(2) . . ?
N3 C9 H9 120.0 . . ?
C2 C9 H9 120.0 . . ?
N3 C10 H10 109.1 . . ?
N3 C10 C11 108.0(3) . . ?
N3 C10 C13 110.2(2) . . ?
C11 C10 H10 109.1 . . ?
C13 C10 H10 109.1 . . ?
C13 C10 C11 111.3(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C7A H7A 96.0 . . ?
N2 C7A C12A 104.1(13) . . ?
C12A C7A H7A 96.0 . . ?
C8A C7A N2 125.5(7) . . ?
C8A C7A H7A 96.0 . . ?
C8A C7A C12A 127.0(13) . . ?
C7A C12A H12D 109.5 . . ?
C7A C12A H12E 109.5 . . ?
C7A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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
Mn1 N1 C1 C5 -175.9(2) . . . . ?
Mn1 N1 C1 C6 3.9(3) . . . . ?
Mn1 N1 C2 C3 174.71(19) . . . . ?
Mn1 N1 C2 C9 -6.9(3) . . . . ?
Mn1 N2 C6 C1 0.9(3) . . . . ?
Mn1 N2 C7 C8 101.8(6) . . . . ?
Mn1 N2 C7 C12 -102.1(19) . . . . ?
Mn1 N2 C7A C12A -55(2) . . . . ?
Mn1 N2 C7A C8A 105.1(9) . . . . ?
Mn1 N3 C9 C2 8.4(3) . . . . ?
Mn1 N3 C10 C11 -92.3(3) . . . . ?
Mn1 N3 C10 C13 29.5(3) . . . . ?
N1 C1 C5 C4 1.1(4) . . . . ?
N1 C1 C6 N2 -3.1(4) . . . . ?
N1 C2 C3 C4 1.1(4) . . . . ?
N1 C2 C9 N3 -1.7(4) . . . . ?
C1 N1 C2 C3 -1.0(4) . . . . ?
C1 N1 C2 C9 177.4(2) . . . . ?
C2 N1 C1 C5 -0.2(4) . . . . ?
C2 N1 C1 C6 179.6(2) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C2 C9 N3 176.6(3) . . . . ?
C3 C4 C5 C1 -0.9(5) . . . . ?
C5 C1 C6 N2 176.7(3) . . . . ?
C6 N2 C7 C8 -75.8(7) . . . . ?
C6 N2 C7 C12 80.4(19) . . . . ?
C6 N2 C7A C12A 121(2) . . . . ?
C6 N2 C7A C8A -78.4(9) . . . . ?
C6 C1 C5 C4 -178.6(3) . . . . ?
C7 N2 C6 C1 178.5(4) . . . . ?
C9 N3 C10 C11 91.9(3) . . . . ?
C9 N3 C10 C13 -146.3(3) . . . . ?
C9 C2 C3 C4 -177.1(3) . . . . ?
C10 N3 C9 C2 -175.1(2) . . . . ?
C7A N2 C6 C1 -176.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
