#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:35:17 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289433 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570534
loop_
_publ_author_name
'Das, Kuhali'
'Kundu, Abhishek'
'Sarkar, Koushik'
'Adhikari, Debashis'
'Maji, Biplab'
_publ_section_title
;
 Catalytic acceptorless dehydrogenative borylation of styrenes enabled by
 a molecularly defined manganese complex.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1098
_journal_page_last               1105
_journal_paper_doi               10.1039/d3sc05523j
_journal_volume                  15
_journal_year                    2024
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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)
;
_audit_update_record
;
2022-07-25 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.364(2)
_cell_angle_beta                 97.514(2)
_cell_angle_gamma                93.655(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6734(2)
_cell_length_b                   11.8500(3)
_cell_length_c                   13.3321(3)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      67.9310
_cell_measurement_theta_min      3.4580
_cell_volume                     1158.45(5)
_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)'
_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_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_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_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
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.094
_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_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0398
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3820
_reflns_number_total             4196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05523j2.cif
_cod_data_source_block           kd-179
_cod_depositor_comments
'Adding full bibliography for 1570534--1570535.cif.'
_cod_database_code               1570534
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N S Mn Br'
_chemical_oxdiff_usercomment     100K
_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.
;
_shelx_estimated_absorpt_t_max   0.803
_shelx_estimated_absorpt_t_min   0.515
_diffrn_oxdiff_digest_frames
;
0148af9e8848898d4cb12fc3c7b66158c5000307e5f
;
_diffrn_oxdiff_digest_hkl
;
013e3feaac5b57877dd6e6d2da697d9ca34d01
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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)
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . . .
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'
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_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_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) . . . . ?
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 ?
