# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_x1_a
_database_code_depnum_ccdc_archive 'CCDC 2270667'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2023-06-19 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Mn, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 Br4 Mn N2'
_chemical_formula_weight         562.85
_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'
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'

_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 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   27.928(6)
_cell_length_b                   8.7713(17)
_cell_length_c                   16.385(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.162(7)
_cell_angle_gamma                90
_cell_volume                     3767.8(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5404
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1541 before and 0.0712 after correction. The Ratio of minimum to maximum transmission is 0.5099. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27467
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.449
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2276
_reflns_number_total             3319
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.015
_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)+(0.0190P)²+0.4356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0657
_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.a Aromatic/amide H refined with riding coordinates:
 C3AA(H3AA), C1(H1), C0AA(H0AA), C2AA(H2AA), C4(H4), C1AA(H1AA), C2(H2A), C3(H3)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5AA(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   mixed
_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
Br2 Br 0.67943(2) 0.40101(6) 0.60309(3) 0.05742(17) Uani 1 1 d . . . . .
Br3 Br 0.68521(2) 0.54710(6) 0.37284(4) 0.06267(18) Uani 1 1 d . . . . .
Br1 Br 0.57744(2) 0.72898(6) 0.46379(4) 0.06302(18) Uani 1 1 d . . . . .
Br4 Br 0.56582(2) 0.28606(6) 0.38623(4) 0.06384(18) Uani 1 1 d . . . . .
Mn1 Mn 0.62732(3) 0.49704(7) 0.45702(5) 0.0445(2) Uani 1 1 d . . . . .
N2 N 0.55995(17) 0.2111(5) 0.5883(3) 0.0546(12) Uani 1 1 d . . . . .
N1 N 0.68405(18) 0.1940(5) 0.3011(3) 0.0571(12) Uani 1 1 d . . . . .
C4AA C 0.68722(19) 0.0477(6) 0.3254(4) 0.0555(14) Uani 1 1 d . . . . .
C5 C 0.55862(19) 0.2863(6) 0.6588(3) 0.0510(13) Uani 1 1 d . . . . .
C3AA C 0.6919(2) -0.0590(6) 0.2660(4) 0.0645(16) Uani 1 1 d . . . . .
H3AA H 0.6934 -0.1624 0.2792 0.077 Uiso 1 1 calc R . . . .
C1 C 0.5589(2) 0.0591(6) 0.5825(4) 0.0716(17) Uani 1 1 d . . . . .
H1 H 0.5600 0.0123 0.5323 0.086 Uiso 1 1 calc R . . . .
C0AA C 0.6856(2) 0.2397(6) 0.2252(4) 0.0681(16) Uani 1 1 d . . . . .
H0AA H 0.6829 0.3431 0.2120 0.082 Uiso 1 1 calc R . . . .
C2AA C 0.6944(2) -0.0115(7) 0.1880(4) 0.0732(17) Uani 1 1 d . . . . .
H2AA H 0.6983 -0.0832 0.1489 0.088 Uiso 1 1 calc R . . . .
C4 C 0.5576(2) 0.2006(8) 0.7274(4) 0.0695(17) Uani 1 1 d . . . . .
H4 H 0.5578 0.2484 0.7782 0.083 Uiso 1 1 calc R . . . .
C1AA C 0.6912(2) 0.1399(7) 0.1667(4) 0.0707(17) Uani 1 1 d . . . . .
H1AA H 0.6928 0.1727 0.1137 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5562(2) -0.0261(7) 0.6481(5) 0.085(2) Uani 1 1 d . . . . .
H2A H 0.5544 -0.1318 0.6435 0.102 Uiso 1 1 calc R . . . .
C6 C 0.5580(2) 0.4560(5) 0.6563(4) 0.0821(19) Uani 1 1 d . . . . .
H6A H 0.5855 0.4919 0.6389 0.123 Uiso 1 1 calc GR . . . .
H6B H 0.5620 0.4950 0.7130 0.123 Uiso 1 1 calc GR . . . .
H6C H 0.5262 0.4906 0.6154 0.123 Uiso 1 1 calc GR . . . .
C3 C 0.5562(2) 0.0451(9) 0.7225(5) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.5553 -0.0124 0.7696 0.104 Uiso 1 1 calc R . . . .
C5AA C 0.6860(3) 0.0116(6) 0.4128(4) 0.088(2) Uani 1 1 d . . . . .
H5AA H 0.6874 0.1044 0.4446 0.132 Uiso 1 1 calc GR . . . .
H5AB H 0.7148 -0.0512 0.4434 0.132 Uiso 1 1 calc GR . . . .
H5AC H 0.6550 -0.0419 0.4072 0.132 Uiso 1 1 calc GR . . . .
H2 H 0.557(2) 0.268(6) 0.537(4) 0.10(2) Uiso 1 1 d . . . . .
H1A H 0.680(2) 0.263(5) 0.341(3) 0.076(19) Uiso 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
Br2 Mn1 2.4807(10) . ?
Br3 Mn1 2.4992(10) . ?
Br1 Mn1 2.4896(9) . ?
Br4 Mn1 2.5193(9) . ?
N2 C5 1.342(6) . ?
N2 C1 1.337(6) . ?
N1 C4AA 1.337(6) . ?
N1 C0AA 1.322(7) . ?
C4AA C3AA 1.388(7) . ?
C4AA C5AA 1.479(7) . ?
C5 C4 1.361(7) . ?
C5 C6 1.489(6) . ?
C3AA C2AA 1.369(7) . ?
C1 C2 1.331(8) . ?
C0AA C1AA 1.346(7) . ?
C2AA C1AA 1.368(7) . ?
C4 C3 1.366(8) . ?
C2 C3 1.369(8) . ?

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
Br2 Mn1 Br3 108.43(4) . . ?
Br2 Mn1 Br1 112.69(3) . . ?
Br2 Mn1 Br4 105.96(3) . . ?
Br3 Mn1 Br4 110.06(3) . . ?
Br1 Mn1 Br3 111.06(3) . . ?
Br1 Mn1 Br4 108.52(4) . . ?
C1 N2 C5 123.0(5) . . ?
C0AA N1 C4AA 123.4(5) . . ?
N1 C4AA C3AA 116.8(5) . . ?
N1 C4AA C5AA 118.2(5) . . ?
C3AA C4AA C5AA 125.0(5) . . ?
N2 C5 C4 117.0(5) . . ?
N2 C5 C6 118.1(5) . . ?
C4 C5 C6 124.9(5) . . ?
C2AA C3AA C4AA 119.8(5) . . ?
C2 C1 N2 120.6(6) . . ?
N1 C0AA C1AA 121.5(5) . . ?
C1AA C2AA C3AA 120.9(6) . . ?
C5 C4 C3 120.7(6) . . ?
C0AA C1AA C2AA 117.6(6) . . ?
C1 C2 C3 118.6(6) . . ?
C4 C3 C2 120.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sy-cl_auto
_database_code_depnum_ccdc_archive 'CCDC 2381212'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Mn, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 Cl4 Mn N2'
_chemical_formula_weight         385.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N2Zn1Cl1
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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.0523(11)
_cell_length_b                   8.4560(4)
_cell_length_c                   26.4946(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.499(7)
_cell_angle_gamma                90
_cell_volume                     3481.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4316
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3940
_cell_measurement_theta_min      4.4250
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8063
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.330
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00  99.00   1.00   10.00    --   12.24 178.00 -60.00   26
  2  ω    -48.00  26.00   1.00   10.00    --   12.24 -57.00 -30.00   74
  3  ω    -68.00  45.00   1.00   10.00    --   12.24 -19.00-150.00  113
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0161814000
_diffrn_orient_matrix_UB_12      0.0256211000
_diffrn_orient_matrix_UB_13      0.0261062000
_diffrn_orient_matrix_UB_21      -0.0426205000
_diffrn_orient_matrix_UB_22      0.0142693000
_diffrn_orient_matrix_UB_23      0.0020152000
_diffrn_orient_matrix_UB_31      -0.0024588000
_diffrn_orient_matrix_UB_32      -0.0785360000
_diffrn_orient_matrix_UB_33      0.0088853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2503
_reflns_number_total             3051
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.069
_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)+(0.0394P)²+1.0115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-H1
 0.85 with sigma of 0.02
3. Rigid bond restraints
 C10, C11, N2, C7
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C10
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C8, C9
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 C8, C9, C10
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 N2(H2A), C1(H1A), C4(H4), C10(H10), C2(H2), C7(H7), C3(H3), C8(H8), C9(H9)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.32881(2) 0.49691(4) 0.37303(2) 0.04282(14) Uani 1 1 d . . . . .
Cl1 Cl 0.42036(4) 0.41150(7) 0.32217(3) 0.0586(2) Uani 1 1 d . . . . .
Cl3 Cl 0.19011(4) 0.53650(7) 0.31761(3) 0.0633(2) Uani 1 1 d . . . . .
Cl2 Cl 0.37913(5) 0.72458(7) 0.42145(3) 0.0662(2) Uani 1 1 d . . . . .
Cl4 Cl 0.32452(5) 0.28808(8) 0.43221(3) 0.0667(2) Uani 1 1 d . . . . .
N1 N 0.11384(16) 0.1936(2) 0.31406(8) 0.0512(5) Uani 1 1 d D . . . .
N2 N 0.52572(14) 0.1999(2) 0.44004(8) 0.0543(5) Uani 1 1 d . U . . .
H2A H 0.4800 0.2544 0.4387 0.065 Uiso 1 1 calc R . . . .
C11 C 0.59866(17) 0.2790(3) 0.44149(9) 0.0509(6) Uani 1 1 d . U . . .
C5 C 0.13890(19) 0.0436(3) 0.31119(9) 0.0553(7) Uani 1 1 d . . . . .
C1 C 0.0340(2) 0.2374(3) 0.31254(11) 0.0605(7) Uani 1 1 d . . . . .
H1A H 0.0211 0.3441 0.3145 0.073 Uiso 1 1 calc R . . . .
C4 C 0.0744(2) -0.0712(3) 0.30711(10) 0.0660(9) Uani 1 1 d . . . . .
H4 H 0.0876 -0.1779 0.3056 0.079 Uiso 1 1 calc R . . . .
C10 C 0.66991(18) 0.1914(4) 0.44240(10) 0.0647(8) Uani 1 1 d . U . . .
H10 H 0.7214 0.2413 0.4422 0.078 Uiso 1 1 calc R . . . .
C2 C -0.0283(2) 0.1295(4) 0.30826(11) 0.0704(8) Uani 1 1 d . . . . .
H2 H -0.0843 0.1598 0.3072 0.085 Uiso 1 1 calc R . . . .
C7 C 0.5191(2) 0.0444(3) 0.44048(11) 0.0694(8) Uani 1 1 d . U . . .
H7 H 0.4663 -0.0029 0.4390 0.083 Uiso 1 1 calc R . . . .
C3 C -0.0076(2) -0.0254(4) 0.30544(12) 0.0720(9) Uani 1 1 d . . . . .
H3 H -0.0503 -0.1018 0.3023 0.086 Uiso 1 1 calc R . . . .
C12 C 0.5970(2) 0.4547(3) 0.44270(13) 0.0848(10) Uani 1 1 d . . . . .
H12A H 0.5385 0.4907 0.4334 0.127 Uiso 1 1 calc GR . . . .
H12B H 0.6268 0.4958 0.4183 0.127 Uiso 1 1 calc GR . . . .
H12C H 0.6248 0.4909 0.4771 0.127 Uiso 1 1 calc GR . . . .
C6 C 0.2295(2) 0.0111(4) 0.31189(14) 0.0887(11) Uani 1 1 d . . . . .
H6A H 0.2350 0.0009 0.2768 0.133 Uiso 1 1 calc GR . . . .
H6B H 0.2475 -0.0853 0.3305 0.133 Uiso 1 1 calc GR . . . .
H6C H 0.2650 0.0968 0.3288 0.133 Uiso 1 1 calc GR . . . .
H1 H 0.1508(15) 0.264(3) 0.3152(11) 0.061(8) Uiso 1 1 d D . . . .
C8 C 0.5886(3) -0.0446(4) 0.44302(12) 0.0857(11) Uani 1 1 d . U . . .
H8 H 0.5852 -0.1542 0.4444 0.103 Uiso 1 1 calc R . . . .
C9 C 0.6660(3) 0.0292(5) 0.44364(12) 0.0900(12) Uani 1 1 d . U . . .
H9 H 0.7151 -0.0308 0.4449 0.108 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
Mn1 Cl1 2.3429(7) . ?
Mn1 Cl3 2.3640(7) . ?
Mn1 Cl2 2.3421(7) . ?
Mn1 Cl4 2.3739(7) . ?
N1 C5 1.339(3) . ?
N1 C1 1.326(4) . ?
N1 H1 0.835(17) . ?
N2 H2A 0.8600 . ?
N2 C11 1.340(3) . ?
N2 C7 1.320(3) . ?
C11 C10 1.358(4) . ?
C11 C12 1.486(4) . ?
C5 C4 1.403(4) . ?
C5 C6 1.476(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.336(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.363(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.373(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.358(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.333(5) . ?
C3 H3 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C9 1.387(5) . ?
C9 H9 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
Cl1 Mn1 Cl3 108.37(3) . . ?
Cl1 Mn1 Cl4 106.06(3) . . ?
Cl3 Mn1 Cl4 109.69(3) . . ?
Cl2 Mn1 Cl1 112.86(3) . . ?
Cl2 Mn1 Cl3 111.46(3) . . ?
Cl2 Mn1 Cl4 108.23(3) . . ?
C5 N1 H1 117.1(19) . . ?
C1 N1 C5 124.4(2) . . ?
C1 N1 H1 118.4(19) . . ?
C11 N2 H2A 117.7 . . ?
C7 N2 H2A 117.7 . . ?
C7 N2 C11 124.6(3) . . ?
N2 C11 C10 117.0(2) . . ?
N2 C11 C12 118.6(3) . . ?
C10 C11 C12 124.4(3) . . ?
N1 C5 C4 115.7(3) . . ?
N1 C5 C6 119.0(3) . . ?
C4 C5 C6 125.3(3) . . ?
N1 C1 H1A 119.7 . . ?
N1 C1 C2 120.6(3) . . ?
C2 C1 H1A 119.7 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
N2 C7 H7 120.2 . . ?
N2 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?

_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.672
####################################################################### 
# 
# 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_x1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2381207'
loop_
_audit_author_name
_audit_author_address
'Xiaomei Jiang'
;Shandong First Medical University
China
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I4 Mn, 2(C6 H8 N)'
_chemical_formula_sum            'C12 H16 I4 Mn N2'
_chemical_formula_weight         750.81
_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'
I I -0.4742 1.8119 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.7700(10)
_cell_length_b                   15.195(2)
_cell_length_c                   31.508(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4198.7(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9197
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.562
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    6.502
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1004 before and 0.0696 after correction. The Ratio of minimum to maximum transmission is 0.5968. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            59278
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.586
_diffrn_ambient_temperature      273.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3141
_reflns_number_total             3698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.00088(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0064P)²+7.0879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C10(H10), C8(H8), C7(H7), C9(H9), C2(H2A), C3(H3), C1(H1A), C4(H4)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
I3 I 0.58109(4) 0.19871(2) 0.55274(2) 0.06158(10) Uani 1 1 d . . . . .
I4 I 0.59251(4) -0.07817(2) 0.59073(2) 0.06477(11) Uani 1 1 d . . . . .
I2 I 0.30554(3) 0.10909(2) 0.66473(2) 0.06623(11) Uani 1 1 d . . . . .
I1 I 0.79418(4) 0.11979(2) 0.67526(2) 0.06802(11) Uani 1 1 d . . . . .
Mn1 Mn 0.56339(7) 0.08688(4) 0.61996(2) 0.04608(16) Uani 1 1 d . . . . .
N2 N 0.2760(5) 0.5788(3) 0.53311(13) 0.0690(11) Uani 1 1 d . . . . .
H2 H 0.2118 0.6183 0.5252 0.083 Uiso 1 1 calc R . . . .
N1 N 0.5600(5) 0.2889(3) 0.72157(15) 0.0677(12) Uani 1 1 d . . . . .
C11 C 0.3993(5) 0.6046(3) 0.55591(13) 0.0532(11) Uani 1 1 d . . . . .
C10 C 0.4962(5) 0.5405(3) 0.56765(14) 0.0554(11) Uani 1 1 d . . . . .
H10 H 0.5819 0.5550 0.5836 0.066 Uiso 1 1 calc R . . . .
C8 C 0.3478(6) 0.4313(3) 0.53453(15) 0.0644(13) Uani 1 1 d . . . . .
H8 H 0.3298 0.3728 0.5276 0.077 Uiso 1 1 calc R . . . .
C7 C 0.2493(6) 0.4947(4) 0.52237(16) 0.0697(14) Uani 1 1 d . . . . .
H7 H 0.1632 0.4802 0.5066 0.084 Uiso 1 1 calc R . . . .
C5 C 0.4962(6) 0.3615(3) 0.70644(15) 0.0620(12) Uani 1 1 d . . . . .
C9 C 0.4719(6) 0.4541(3) 0.55678(15) 0.0647(13) Uani 1 1 d . . . . .
H9 H 0.5418 0.4113 0.5649 0.078 Uiso 1 1 calc R . . . .
C2 C 0.5304(7) 0.3295(4) 0.79134(17) 0.0857(17) Uani 1 1 d . . . . .
H2A H 0.5438 0.3187 0.8201 0.103 Uiso 1 1 calc R . . . .
C3 C 0.4631(7) 0.4048(4) 0.77824(19) 0.0860(17) Uani 1 1 d . . . . .
H3 H 0.4287 0.4454 0.7982 0.103 Uiso 1 1 calc R . . . .
C12 C 0.4212(7) 0.6989(3) 0.56689(18) 0.0809(16) Uani 1 1 d . . . . .
H12A H 0.5168 0.7190 0.5556 0.121 Uiso 1 1 calc GR . . . .
H12B H 0.4212 0.7056 0.5972 0.121 Uiso 1 1 calc GR . . . .
H12C H 0.3397 0.7330 0.5549 0.121 Uiso 1 1 calc GR . . . .
C1 C 0.5773(7) 0.2709(4) 0.76277(19) 0.0834(17) Uani 1 1 d . . . . .
H1A H 0.6215 0.2182 0.7714 0.100 Uiso 1 1 calc R . . . .
C4 C 0.4451(7) 0.4218(3) 0.73555(19) 0.0793(16) Uani 1 1 d . . . . .
H4 H 0.3987 0.4736 0.7266 0.095 Uiso 1 1 calc R . . . .
C6 C 0.4826(8) 0.3725(4) 0.65975(17) 0.104(2) Uani 1 1 d . . . . .
H6A H 0.5816 0.3675 0.6470 0.155 Uiso 1 1 calc GR . . . .
H6B H 0.4406 0.4294 0.6536 0.155 Uiso 1 1 calc GR . . . .
H6C H 0.4168 0.3277 0.6485 0.155 Uiso 1 1 calc GR . . . .
H1 H 0.594(7) 0.247(4) 0.705(2) 0.13(3) Uiso 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
I3 Mn1 2.7199(7) . ?
I4 Mn1 2.6839(7) . ?
I2 Mn1 2.6864(7) . ?
I1 Mn1 2.7171(7) . ?
N2 C11 1.356(6) . ?
N2 C7 1.343(6) . ?
N1 C5 1.326(6) . ?
N1 C1 1.335(7) . ?
C11 C10 1.345(6) . ?
C11 C12 1.486(6) . ?
C10 C9 1.373(6) . ?
C8 C7 1.349(7) . ?
C8 C9 1.340(7) . ?
C5 C4 1.371(7) . ?
C5 C6 1.485(7) . ?
C2 C3 1.352(8) . ?
C2 C1 1.331(8) . ?
C3 C4 1.379(8) . ?

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
I4 Mn1 I3 108.12(2) . . ?
I4 Mn1 I2 112.19(2) . . ?
I4 Mn1 I1 108.74(2) . . ?
I2 Mn1 I3 112.24(2) . . ?
I2 Mn1 I1 105.50(3) . . ?
I1 Mn1 I3 109.99(2) . . ?
C7 N2 C11 123.2(4) . . ?
C5 N1 C1 124.6(5) . . ?
N2 C11 C12 120.3(4) . . ?
C10 C11 N2 116.1(4) . . ?
C10 C11 C12 123.6(5) . . ?
C11 C10 C9 121.7(4) . . ?
C9 C8 C7 119.0(5) . . ?
N2 C7 C8 119.7(5) . . ?
N1 C5 C4 116.9(5) . . ?
N1 C5 C6 118.9(5) . . ?
C4 C5 C6 124.1(5) . . ?
C8 C9 C10 120.2(5) . . ?
C1 C2 C3 119.7(5) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C1 N1 119.0(5) . . ?
C5 C4 C3 119.4(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
