# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_kd-179
_database_code_depnum_ccdc_archive 'CCDC 2192558'
loop_
_audit_author_name
_audit_author_address
'KAKOLI MAJI'
;INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH KOLKATA
India
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Br Mn N2 O3 S'
_chemical_formula_sum            'C18 H14 Br Mn N2 O3 S'
_chemical_formula_weight         473.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Mn Br'
_chemical_oxdiff_usercomment     100K
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   7.6734(2)
_cell_length_b                   11.8500(3)
_cell_length_c                   13.3321(3)
_cell_angle_alpha                104.364(2)
_cell_angle_beta                 97.514(2)
_cell_angle_gamma                93.655(2)
_cell_volume                     1158.45(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      67.9310
_cell_measurement_theta_min      3.4580
_shelx_estimated_absorpt_T_max   0.803
_shelx_estimated_absorpt_T_min   0.515
_exptl_absorpt_coefficient_mu    7.640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16706
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.261
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  27.00   0.50    0.38    --  -41.33  32.00 -30.00  128
  2  ω    -24.00  35.00   0.50    0.38    --  -41.33  11.00 -90.00  118
  3  ω    -28.00  30.00   0.50    0.38    --  -41.33  21.00  30.00  116
  4  ω    -47.00 -15.00   0.50    2.00    --  -82.50  42.00  30.00   64
  5  ω    -47.00 -15.00   0.50    2.00    --  -82.50  42.00   0.00   64
  6  ω    -65.00  26.00   0.50    0.38    --  -41.33  65.00  30.00  182
  7  ω    -48.00  26.00   0.50    0.38    --  -41.33  43.00-180.00  148
  8  ω     25.00 109.00   0.50    0.38    --   41.33  43.00-180.00  168
  9  ω     73.00 165.00   0.50    2.00    --   96.67  68.00 -60.00  184
 10  ω    105.00 170.00   0.50    2.00    --   96.67  96.00-180.00  130
 11  ω     99.00 164.00   0.50    2.00    --   96.67 117.00-120.00  130
 12  ω     99.00 164.00   0.50    2.00    --   96.67 117.00-180.00  130
 13  ω     99.00 164.00   0.50    2.00    --   96.67 117.00 -60.00  130
 14  ω    101.00 164.00   0.50    2.00    --   96.67 114.00  44.00  126
 15  ω     80.00 163.00   0.50    2.00    --   96.67  42.00 -90.00  166
 16  ω     81.00 164.00   0.50    2.00    --   96.67 145.00-180.00  166
 17  ω     70.00 165.00   0.50    2.00    --   96.67  77.00-180.00  190
 18  ω     70.00 165.00   0.50    2.00    --   96.67  77.00 -90.00  190
 19  ω     71.00 170.00   0.50    2.00    --   96.67  17.00  30.00  198
 20  ω     41.00 100.00   0.50    0.38    --   41.33-138.00-180.00  118
 21  ω     41.00 100.00   0.50    0.38    --   41.33-138.00 -90.00  118
 22  ω     44.00 127.00   0.50    2.00    --   96.67-145.00-120.00  166
 23  ω     29.00 110.00   0.50    2.00    --   96.67-114.00 -46.00  162
 24  ω     26.00  85.00   0.50    0.38    --   41.33-114.00 -46.00  118
 25  ω     28.00 105.00   0.50    2.00    --   96.67 -77.00 -60.00  154
 26  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 -30.00   54
 27  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00   0.00   78
 28  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00 -30.00   78
 29  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00 -60.00   78
 30  ω     30.00 109.00   0.50    2.00    --   96.67-117.00 -90.00  158
 31  ω     30.00 109.00   0.50    2.00    --   96.67-117.00  60.00  158
 32  ω     44.00 127.00   0.50    2.00    --   96.67-145.00 150.00  166
 33  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00  90.00   78
 34  ω     27.00 127.00   0.50    2.00    --   96.67 -87.00 150.00  200
 35  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00 120.00   54
 36  ω     22.00 106.00   0.50    2.00    --   96.67 -96.00 120.00  168
 37  ω     29.00  68.00   0.50    2.00    --   96.67 -59.00-150.00   78
 38  ω     30.00  57.00   0.50    2.00    --   96.67 -50.00-180.00   54
 39  ω     28.00 105.00   0.50    2.00    --   96.67 -77.00-180.00  154
 40  ω    -83.00  -4.00   0.50    0.38    --  -41.33 114.00  44.00  158
 41  ω    -83.00 -15.00   0.50    2.00    --  -82.50 114.00  44.00  136
 42  ω   -109.00 -28.00   0.50    0.38    --  -41.33 -32.00-120.00  162
 43  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00 -90.00  192
 44  ω   -108.00 -21.00   0.50    0.38    --  -41.33 -54.00   0.00  174
 45  ω   -109.00 -28.00   0.50    0.38    --  -41.33 -32.00  90.00  162
 46  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00 -30.00  192
 47  ω   -109.00 -18.00   0.50    0.38    --  -41.33 -65.00-180.00  182
 48  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00-120.00  192
 49  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00  60.00  192
 50  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00 120.00  192
 51  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00   0.00  192
 52  ω   -110.00 -14.00   0.50    0.38    --  -41.33 -77.00  90.00  192
 53  ω   -150.00 -79.00   0.50    2.00    --  -82.50-114.00 -46.00  142
 54  ω   -150.00 -69.00   0.50    2.00    --  -82.50 -33.00   0.00  162
 55  ω   -157.00 -83.00   0.50    2.00    --  -82.50 -96.00  90.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0421207000
_diffrn_orient_matrix_UB_12      0.0564566000
_diffrn_orient_matrix_UB_13      0.1187974000
_diffrn_orient_matrix_UB_21      0.1957539000
_diffrn_orient_matrix_UB_22      -0.0205975000
_diffrn_orient_matrix_UB_23      -0.0026148000
_diffrn_orient_matrix_UB_31      0.0364682000
_diffrn_orient_matrix_UB_32      0.1207506000
_diffrn_orient_matrix_UB_33      -0.0210545000
_diffrn_oxdiff_digest_frames     
;
0148af9e8848898d4cb12fc3c7b66158c5000307e5f
;
_diffrn_oxdiff_digest_hkl        
;
013e3feaac5b57877dd6e6d2da697d9ca34d01
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3820
_reflns_number_total             4196
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.065
_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)+(0.0789P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2a), C5(H5), C3(H3), C4(H4), C8(H8), C7(H7), C13(H13), C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.39213(3) 0.31054(2) 0.14347(2) 0.02634(12) Uani 1 1 d . . . . .
Mn1 Mn 0.28025(5) 0.43313(4) 0.30251(3) 0.02307(14) Uani 1 1 d . . . . .
S1 S -0.07533(11) 0.03209(6) 0.12464(6) 0.0381(2) Uani 1 1 d . . . . .
O2 O 0.6226(3) 0.5793(2) 0.36204(17) 0.0366(5) Uani 1 1 d . . . . .
O1 O 0.1636(3) 0.57636(19) 0.49143(16) 0.0352(5) Uani 1 1 d . . . . .
O3 O 0.4616(3) 0.28797(19) 0.42584(17) 0.0368(5) Uani 1 1 d . . . . .
N1 N 0.1192(3) 0.51266(19) 0.20155(17) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.0539(3) 0.31540(19) 0.25290(18) 0.0244(5) Uani 1 1 d . . . . .
H2 H 0.063041 0.275622 0.180265 0.029 Uiso 1 1 calc R . . . .
C1 C 0.1657(3) 0.5953(2) 0.1494(2) 0.0233(5) Uani 1 1 d . . . . .
C9 C -0.0524(3) 0.4769(2) 0.1919(2) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.3455(3) 0.6308(2) 0.1495(2) 0.0266(6) Uani 1 1 d . . . . .
H2A H 0.433526 0.597785 0.184133 0.032 Uiso 1 1 calc R . . . .
C6 C 0.0344(3) 0.6451(2) 0.0931(2) 0.0250(5) Uani 1 1 d . . . . .
C5 C 0.0869(4) 0.7311(2) 0.0427(2) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.001368 0.765487 0.007487 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3908(4) 0.7132(3) 0.0990(2) 0.0300(6) Uani 1 1 d . . . . .
H3 H 0.509613 0.735914 0.100544 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2624(4) 0.7642(2) 0.0452(2) 0.0297(6) Uani 1 1 d . . . . .
H4 H 0.295761 0.820058 0.011362 0.036 Uiso 1 1 calc R . . . .
C10 C -0.0987(3) 0.3836(2) 0.2442(2) 0.0260(5) Uani 1 1 d . . . . .
H10A H -0.126743 0.418689 0.313331 0.031 Uiso 1 1 calc R . . . .
H10B H -0.201072 0.332852 0.203413 0.031 Uiso 1 1 calc R . . . .
C8 C -0.1872(4) 0.5215(2) 0.1355(2) 0.0271(6) Uani 1 1 d . . . . .
H8 H -0.304711 0.493302 0.130905 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3900(4) 0.3450(3) 0.3784(2) 0.0291(6) Uani 1 1 d . . . . .
C7 C -0.1447(4) 0.6058(2) 0.0879(2) 0.0271(6) Uani 1 1 d . . . . .
H7 H -0.232966 0.637545 0.052103 0.033 Uiso 1 1 calc R . . . .
C11 C 0.0182(4) 0.2182(2) 0.3026(2) 0.0278(6) Uani 1 1 d . . . . .
H11A H -0.017446 0.250037 0.370332 0.033 Uiso 1 1 calc R . . . .
H11B H 0.125943 0.181510 0.314032 0.033 Uiso 1 1 calc R . . . .
C17 C 0.4860(4) 0.5275(3) 0.3367(2) 0.0295(6) Uani 1 1 d . . . . .
C13 C -0.2960(4) 0.1113(3) 0.2448(3) 0.0361(7) Uani 1 1 d . . . . .
H13 H -0.347185 0.154089 0.299790 0.043 Uiso 1 1 calc R . . . .
C16 C 0.2044(3) 0.5195(2) 0.4170(2) 0.0280(6) Uani 1 1 d . . . . .
C12 C -0.1235(4) 0.1277(2) 0.2362(2) 0.0286(6) Uani 1 1 d . . . . .
C14 C -0.3910(5) 0.0212(3) 0.1605(3) 0.0439(8) Uani 1 1 d . . . . .
H14 H -0.511117 -0.000839 0.154943 0.053 Uiso 1 1 calc R . . . .
C15 C -0.2913(5) -0.0289(3) 0.0901(3) 0.0439(8) Uani 1 1 d . . . . .
H15 H -0.333068 -0.088718 0.030272 0.053 Uiso 1 1 calc R . . . .


_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
Br1 Mn1 2.5397(5) . ?
Mn1 N1 2.138(2) . ?
Mn1 N2 2.082(2) . ?
Mn1 C18 1.799(3) . ?
Mn1 C17 1.812(3) . ?
Mn1 C16 1.802(3) . ?
S1 C12 1.730(3) . ?
S1 C15 1.721(4) . ?
O2 C17 1.145(4) . ?
O1 C16 1.146(4) . ?
O3 C18 1.152(4) . ?
N1 C1 1.388(3) . ?
N1 C9 1.337(3) . ?
N2 H2 0.9800 . ?
N2 C10 1.473(3) . ?
N2 C11 1.492(3) . ?
C1 C2 1.416(4) . ?
C1 C6 1.424(4) . ?
C9 C10 1.495(4) . ?
C9 C8 1.407(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.368(4) . ?
C6 C5 1.418(4) . ?
C6 C7 1.410(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C7 1.354(4) . ?
C7 H7 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.499(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.349(4) . ?
C13 C14 1.423(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.338(5) . ?
C15 H15 0.9300 . ?

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
N1 Mn1 Br1 89.19(6) . . ?
N2 Mn1 Br1 84.86(6) . . ?
N2 Mn1 N1 77.11(8) . . ?
C18 Mn1 Br1 87.94(9) . . ?
C18 Mn1 N1 170.47(11) . . ?
C18 Mn1 N2 93.58(11) . . ?
C18 Mn1 C17 85.66(13) . . ?
C18 Mn1 C16 91.07(13) . . ?
C17 Mn1 Br1 90.15(9) . . ?
C17 Mn1 N1 103.43(11) . . ?
C17 Mn1 N2 174.97(11) . . ?
C16 Mn1 Br1 178.89(9) . . ?
C16 Mn1 N1 91.87(11) . . ?
C16 Mn1 N2 95.71(10) . . ?
C16 Mn1 C17 89.27(12) . . ?
C15 S1 C12 91.78(16) . . ?
C1 N1 Mn1 130.12(17) . . ?
C9 N1 Mn1 112.26(17) . . ?
C9 N1 C1 117.6(2) . . ?
Mn1 N2 H2 104.3 . . ?
C10 N2 Mn1 107.71(16) . . ?
C10 N2 H2 104.3 . . ?
C10 N2 C11 112.1(2) . . ?
C11 N2 Mn1 122.29(17) . . ?
C11 N2 H2 104.3 . . ?
N1 C1 C2 120.8(2) . . ?
N1 C1 C6 121.0(2) . . ?
C2 C1 C6 118.2(2) . . ?
N1 C9 C10 116.7(2) . . ?
N1 C9 C8 123.7(2) . . ?
C8 C9 C10 119.7(2) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2A 119.7 . . ?
C5 C6 C1 119.4(2) . . ?
C7 C6 C1 118.7(2) . . ?
C7 C6 C5 122.0(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N2 C10 C9 108.3(2) . . ?
N2 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.5(2) . . ?
C7 C8 H8 120.3 . . ?
O3 C18 Mn1 179.0(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
N2 C11 C12 111.9(2) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
O2 C17 Mn1 173.7(3) . . ?
C12 C13 H13 123.7 . . ?
C12 C13 C14 112.6(3) . . ?
C14 C13 H13 123.7 . . ?
O1 C16 Mn1 177.1(2) . . ?
C11 C12 S1 119.2(2) . . ?
C13 C12 S1 110.9(2) . . ?
C13 C12 C11 129.8(3) . . ?
C13 C14 H14 123.2 . . ?
C15 C14 C13 113.7(3) . . ?
C15 C14 H14 123.2 . . ?
S1 C15 H15 124.5 . . ?
C14 C15 S1 111.1(3) . . ?
C14 C15 H15 124.5 . . ?

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 C2 7.0(4) . . . . ?
Mn1 N1 C1 C6 -174.13(18) . . . . ?
Mn1 N1 C9 C10 -4.8(3) . . . . ?
Mn1 N1 C9 C8 175.7(2) . . . . ?
Mn1 N2 C10 C9 43.8(2) . . . . ?
Mn1 N2 C11 C12 -164.41(19) . . . . ?
N1 C1 C2 C3 -179.3(3) . . . . ?
N1 C1 C6 C5 178.7(2) . . . . ?
N1 C1 C6 C7 -2.2(4) . . . . ?
N1 C9 C10 N2 -25.9(3) . . . . ?
N1 C9 C8 C7 -0.3(4) . . . . ?
N2 C11 C12 S1 74.3(3) . . . . ?
N2 C11 C12 C13 -100.7(3) . . . . ?
C1 N1 C9 C10 177.0(2) . . . . ?
C1 N1 C9 C8 -2.4(4) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C6 C5 C4 1.9(4) . . . . ?
C1 C6 C7 C8 -0.6(4) . . . . ?
C9 N1 C1 C2 -175.2(2) . . . . ?
C9 N1 C1 C6 3.7(4) . . . . ?
C9 C8 C7 C6 1.9(4) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
C2 C1 C6 C7 176.7(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C6 C1 C2 C3 1.8(4) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C5 C6 C7 C8 178.5(3) . . . . ?
C10 N2 C11 C12 65.4(3) . . . . ?
C10 C9 C8 C7 -179.8(2) . . . . ?
C8 C9 C10 N2 153.6(2) . . . . ?
C7 C6 C5 C4 -177.2(3) . . . . ?
C11 N2 C10 C9 -178.9(2) . . . . ?
C13 C14 C15 S1 0.3(4) . . . . ?
C12 S1 C15 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C14 C13 C12 S1 -0.3(3) . . . . ?
C14 C13 C12 C11 175.0(3) . . . . ?
C15 S1 C12 C11 -175.4(2) . . . . ?
C15 S1 C12 C13 0.4(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.805 0.000 0.500 319.3 95.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.641
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_ksk_k_mn4_mo_auto
_database_code_depnum_ccdc_archive 'CCDC 2297411'
loop_
_audit_author_name
_audit_author_address
'Koushik Sarkar'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2023-09-25 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Manganesepentacarbonylbromidequinolinethiophene
_chemical_formula_moiety         'C19 H16 Br Mn N2 O3 S'
_chemical_formula_sum            'C19 H16 Br Mn N2 O3 S'
_chemical_formula_weight         487.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mn C H N S O Br'
_chemical_oxdiff_usercomment     100K
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2068(4)
_cell_length_b                   15.5782(5)
_cell_length_c                   9.4496(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.364(3)
_cell_angle_gamma                90
_cell_volume                     1923.46(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13146
_cell_measurement_temperature    106(9)
_cell_measurement_theta_max      26.9610
_cell_measurement_theta_min      2.0250
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_preparation       
'crystalisation have done in methanol and chloroform'
_exptl_crystal_recrystallization_method 
'crystallisation have done in methanol and  chloroform?'
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.082
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      106(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  22.00   0.50    4.00    --  -12.09  87.00  45.00  132
  2  ω    -42.00  11.00   0.50    4.00    --  -12.09 -87.00 -71.00  106
  3  ω    -38.00  29.00   0.50    4.00    --   12.09 -87.00 -71.00  134
  4  ω    -15.00  14.00   0.50    4.00    --  -12.09 -99.00-180.00   58
  5  ω     -5.00  22.00   0.50    4.00    --  -12.09 -99.00  90.00   54
  6  ω    -19.00  14.00   0.50    4.00    --  -12.09 -99.00-120.00   66
  7  ω    -17.00  19.00   0.50    4.00    --  -12.09 -99.00  30.00   72
  8  ω    -62.00 -10.00   0.50    4.00    --   12.09 -19.00 -30.00  104
  9  ω     12.00  37.00   0.50    4.00    --   12.09-125.00 -60.00   50
 10  ω    -51.00   0.00   0.50    4.00    --   12.09 -19.00 120.00  102
 11  ω    -62.00   3.00   0.50    4.00    --   12.09 -19.00-150.00  130
 12  ω     12.00  62.00   0.50    4.00    --   12.09-125.00 -90.00  100
 13  ω     15.00  41.00   0.50    4.00    --   12.09-125.00 150.00   52
 14  ω      1.00  26.00   0.50    4.00    --   12.09  38.00-120.00   50
 15  ω     27.00  70.00   0.50    4.00    --   12.09  38.00-120.00   86
 16  ω     12.00  57.00   0.50    4.00    --   12.09-125.00  30.00   90
 17  ω    -14.00  41.00   0.50    4.00    --   12.09 -99.00  60.00  110
 18  ω    -48.00  -4.00   0.50    4.00    --   12.09 -19.00  60.00   88
 19  ω    -59.00   4.00   0.50    4.00    --   12.09 -19.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223175000
_diffrn_orient_matrix_UB_12      0.0396620000
_diffrn_orient_matrix_UB_13      0.0155408000
_diffrn_orient_matrix_UB_21      -0.0435586000
_diffrn_orient_matrix_UB_22      -0.0093621000
_diffrn_orient_matrix_UB_23      -0.0509271000
_diffrn_orient_matrix_UB_31      -0.0235439000
_diffrn_orient_matrix_UB_32      -0.0202401000
_diffrn_orient_matrix_UB_33      0.0540608000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          'not required'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3496
_reflns_number_total             4053
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.051
_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)+(0.0743P)²+5.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1398
_refine_special_details          'not required'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C2)
Uanis(C1) = Uanis(O1)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C13(H13), C12(H12), C16(H16), C19(H19), C17(H17), C9(H9), C18(H18),
 C10(H10)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
Br01 Br 0.84529(3) 0.32596(3) 0.60779(5) 0.02542(16) Uani 1 1 d . . . . .
Mn1 Mn 0.72970(4) 0.45438(4) 0.61967(6) 0.01360(16) Uani 1 1 d . . . . .
S1 S 0.35318(8) 0.35150(7) 0.76689(12) 0.0243(3) Uani 1 1 d . . . . .
O1 O 0.6131(2) 0.6074(2) 0.5923(3) 0.0212(5) Uani 1 1 d . . . . .
O2 O 0.6364(2) 0.4036(2) 0.3290(3) 0.0272(7) Uani 1 1 d . . . . .
N1 N 0.6284(2) 0.3774(2) 0.7263(3) 0.0132(6) Uani 1 1 d . . . . .
N2 N 0.7872(2) 0.4766(2) 0.8364(3) 0.0125(6) Uani 1 1 d . . . . .
O3 O 0.8856(3) 0.5436(2) 0.4788(3) 0.0323(8) Uani 1 1 d . . . . .
C15 C 0.8473(3) 0.5434(2) 0.8984(4) 0.0134(7) Uani 1 1 d . . . . .
C8 C 0.4737(3) 0.3839(2) 0.9971(4) 0.0134(7) Uani 1 1 d . . . . .
H8 H 0.530474 0.402777 1.063097 0.016 Uiso 1 1 calc R U . . .
C11 C 0.7626(3) 0.4147(2) 0.9233(4) 0.0144(7) Uani 1 1 d . . . . .
C14 C 0.8890(3) 0.5415(2) 1.0454(4) 0.0149(8) Uani 1 1 d . . . . .
C4 C 0.5837(3) 0.3011(2) 0.6447(4) 0.0167(8) Uani 1 1 d . . . . .
H4A H 0.535177 0.320216 0.562248 0.025 Uiso 1 1 calc R U . . .
H4B H 0.548004 0.265244 0.706819 0.025 Uiso 1 1 calc R U . . .
H4C H 0.638551 0.267805 0.611264 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5439(3) 0.4333(2) 0.7660(4) 0.0147(7) Uani 1 1 d . . . . .
H6A H 0.505480 0.457062 0.676761 0.018 Uiso 1 1 calc R U . . .
H6B H 0.575595 0.482340 0.822708 0.018 Uiso 1 1 calc R U . . .
C13 C 0.8647(3) 0.4726(3) 1.1302(4) 0.0178(8) Uani 1 1 d . . . . .
H13 H 0.893499 0.469381 1.228191 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7996(3) 0.4105(2) 1.0705(4) 0.0171(8) Uani 1 1 d . . . . .
H12 H 0.779353 0.365101 1.127327 0.021 Uiso 1 1 calc R U . . .
C2 C 0.6715(3) 0.4230(3) 0.4426(4) 0.0212(5) Uani 1 1 d . . . . .
C5 C 0.6938(3) 0.3453(2) 0.8556(4) 0.0154(8) Uani 1 1 d . . . . .
H5A H 0.735645 0.296684 0.829573 0.018 Uiso 1 1 calc R U . . .
H5B H 0.650147 0.324197 0.924992 0.018 Uiso 1 1 calc R U . . .
C16 C 0.8668(3) 0.6163(3) 0.8173(4) 0.0180(8) Uani 1 1 d . . . . .
H16 H 0.838283 0.619462 0.719206 0.022 Uiso 1 1 calc R U . . .
C7 C 0.4683(3) 0.3914(2) 0.8494(4) 0.0165(8) Uani 1 1 d . . . . .
C19 C 0.9522(3) 0.6104(3) 1.1050(4) 0.0207(9) Uani 1 1 d . . . . .
H19 H 0.981572 0.608496 1.202853 0.025 Uiso 1 1 calc R U . . .
C17 C 0.9263(3) 0.6825(3) 0.8786(5) 0.0233(9) Uani 1 1 d . . . . .
H17 H 0.937547 0.731353 0.822766 0.028 Uiso 1 1 calc R U . . .
C3 C 0.8264(3) 0.5102(3) 0.5372(4) 0.0202(8) Uani 1 1 d . . . . .
C9 C 0.3862(4) 0.3452(3) 1.0382(5) 0.0253(10) Uani 1 1 d . . . . .
H9 H 0.378127 0.334811 1.134984 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9711(3) 0.6790(3) 1.0236(5) 0.0242(9) Uani 1 1 d . . . . .
H18 H 1.014131 0.724178 1.064006 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3158(4) 0.3247(3) 0.9276(5) 0.0274(10) Uani 1 1 d . . . . .
H10 H 0.252219 0.298309 0.936743 0.033 Uiso 1 1 calc R U . . .
C1 C 0.6501(3) 0.5568(3) 0.6031(4) 0.0212(5) Uani 1 1 d . . . . .


_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
Br01 Mn1 2.5289(7) . ?
Mn1 N1 2.153(3) . ?
Mn1 N2 2.107(3) . ?
Mn1 C2 1.804(4) . ?
Mn1 C3 1.812(4) . ?
Mn1 C1 1.905(5) . ?
S1 C7 1.721(4) . ?
S1 C10 1.716(5) . ?
O1 C1 0.925(5) . ?
O2 C2 1.146(5) . ?
N1 C4 1.491(5) . ?
N1 C6 1.506(5) . ?
N1 C5 1.477(5) . ?
N2 C15 1.386(5) . ?
N2 C11 1.337(5) . ?
O3 C3 1.146(5) . ?
C15 C14 1.418(5) . ?
C15 C16 1.414(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.391(5) . ?
C8 C9 1.407(6) . ?
C11 C12 1.407(5) . ?
C11 C5 1.495(5) . ?
C14 C13 1.403(6) . ?
C14 C19 1.425(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.508(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.361(6) . ?
C12 H12 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C18 1.360(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.412(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.333(7) . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?

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
N1 Mn1 Br01 90.03(8) . . ?
N2 Mn1 Br01 92.20(9) . . ?
N2 Mn1 N1 78.30(12) . . ?
C2 Mn1 Br01 85.56(15) . . ?
C2 Mn1 N1 94.20(15) . . ?
C2 Mn1 N2 172.19(15) . . ?
C2 Mn1 C3 87.88(17) . . ?
C2 Mn1 C1 89.75(19) . . ?
C3 Mn1 Br01 83.83(13) . . ?
C3 Mn1 N1 173.34(16) . . ?
C3 Mn1 N2 99.33(15) . . ?
C3 Mn1 C1 88.73(18) . . ?
C1 Mn1 Br01 171.34(12) . . ?
C1 Mn1 N1 97.59(14) . . ?
C1 Mn1 N2 93.38(15) . . ?
C10 S1 C7 92.0(2) . . ?
C4 N1 Mn1 115.3(2) . . ?
C4 N1 C6 109.8(3) . . ?
C6 N1 Mn1 109.1(2) . . ?
C5 N1 Mn1 104.3(2) . . ?
C5 N1 C4 107.4(3) . . ?
C5 N1 C6 110.8(3) . . ?
C15 N2 Mn1 129.6(3) . . ?
C11 N2 Mn1 113.2(3) . . ?
C11 N2 C15 117.2(3) . . ?
N2 C15 C14 121.0(3) . . ?
N2 C15 C16 120.8(3) . . ?
C16 C15 C14 118.2(3) . . ?
C7 C8 H8 123.6 . . ?
C7 C8 C9 112.9(4) . . ?
C9 C8 H8 123.6 . . ?
N2 C11 C12 124.1(4) . . ?
N2 C11 C5 116.5(3) . . ?
C12 C11 C5 119.4(3) . . ?
C15 C14 C19 119.5(4) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 C19 121.3(4) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C6 H6A 108.1 . . ?
N1 C6 H6B 108.1 . . ?
N1 C6 C7 116.8(3) . . ?
H6A C6 H6B 107.3 . . ?
C7 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
O2 C2 Mn1 178.6(4) . . ?
N1 C5 C11 110.8(3) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
C11 C5 H5A 109.5 . . ?
C11 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C8 C7 S1 109.7(3) . . ?
C8 C7 C6 128.3(4) . . ?
C6 C7 S1 121.9(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
O3 C3 Mn1 176.6(4) . . ?
C8 C9 H9 123.4 . . ?
C10 C9 C8 113.2(4) . . ?
C10 C9 H9 123.4 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
S1 C10 H10 123.9 . . ?
C9 C10 S1 112.2(3) . . ?
C9 C10 H10 123.9 . . ?
O1 C1 Mn1 177.6(4) . . ?

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 C6 C7 -176.7(3) . . . . ?
Mn1 N1 C5 C11 42.2(3) . . . . ?
Mn1 N2 C15 C14 -172.1(3) . . . . ?
Mn1 N2 C15 C16 9.4(5) . . . . ?
Mn1 N2 C11 C12 173.9(3) . . . . ?
Mn1 N2 C11 C5 -4.3(4) . . . . ?
N1 C6 C7 S1 -95.9(4) . . . . ?
N1 C6 C7 C8 89.2(5) . . . . ?
N2 C15 C14 C13 -3.0(5) . . . . ?
N2 C15 C14 C19 178.7(3) . . . . ?
N2 C15 C16 C17 180.0(4) . . . . ?
N2 C11 C12 C13 -0.1(6) . . . . ?
N2 C11 C5 N1 -27.1(5) . . . . ?
C15 N2 C11 C12 -4.6(5) . . . . ?
C15 N2 C11 C5 177.3(3) . . . . ?
C15 C14 C13 C12 -1.9(5) . . . . ?
C15 C14 C19 C18 1.6(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C8 C9 C10 S1 0.1(5) . . . . ?
C11 N2 C15 C14 6.0(5) . . . . ?
C11 N2 C15 C16 -172.5(3) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C14 C13 C12 C11 3.4(6) . . . . ?
C14 C19 C18 C17 0.9(6) . . . . ?
C4 N1 C6 C7 56.0(4) . . . . ?
C4 N1 C5 C11 165.1(3) . . . . ?
C6 N1 C5 C11 -75.1(4) . . . . ?
C13 C14 C19 C18 -176.7(4) . . . . ?
C12 C11 C5 N1 154.7(3) . . . . ?
C5 N1 C6 C7 -62.3(4) . . . . ?
C5 C11 C12 C13 178.0(3) . . . . ?
C16 C15 C14 C13 175.6(3) . . . . ?
C16 C15 C14 C19 -2.8(5) . . . . ?
C16 C17 C18 C19 -2.3(6) . . . . ?
C7 S1 C10 C9 0.3(3) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C19 C14 C13 C12 176.4(4) . . . . ?
C9 C8 C7 S1 0.9(4) . . . . ?
C9 C8 C7 C6 176.3(4) . . . . ?
C10 S1 C7 C8 -0.7(3) . . . . ?
C10 S1 C7 C6 -176.5(3) . . . . ?

_olex2_exptl_crystal_mounting_method Mo
_olex2_submission_original_sample_id KSK_KDK_KD_KC_Mn4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.535
