# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_wq-554_autored
_database_code_depnum_ccdc_archive 'CCDC 2329589'
loop_
_audit_author_name
_audit_author_address
'Qin Wang'
;FAFU University
China
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-01-22
_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        ?
_chemical_formula_moiety         'C16 H22 B2 N10 Zn'
_chemical_formula_sum            'C16 H22 B2 N10 Zn'
_chemical_formula_weight         441.42
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'
Zn Zn -1.5491 0.6778 '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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.1756(2)
_cell_length_b                   14.8590(3)
_cell_length_c                   15.4234(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2102.83(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2399
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5480
_cell_measurement_theta_min      5.7150
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.858
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3672
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.215
_diffrn_reflns_theta_min         5.737
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  71.00   0.50    0.19    --  107.94 -61.00-180.00   64
  2  ω    -24.00  23.00   0.50    0.05    --   48.99 -19.00 -60.00   94
  3  ω     46.00  71.00   0.50    0.19    --  107.94 -61.00  30.00   50
  4  ω     37.00  62.00   0.50    0.19    --  107.94 -61.00  60.00   50
  5  ω    -15.00  18.00   0.50    0.05    --   48.99 -19.00 120.00   66
  6  ω     80.00 109.00   0.50    0.19    --  107.94-125.00  90.00   58
  7  ω     50.00  85.00   0.50    0.19    --  107.94 -95.00  30.00   70
  8  ω   -118.00 -27.00   0.50    0.05    --  -46.49 -67.00 119.00  182
  9  ω    -61.00 -32.00   0.50    0.19    -- -105.44  56.00  55.00   58
 10  ω   -105.00 -36.00   0.50    0.19    -- -105.44 112.00 133.00  138
 11  ω    -76.00 -32.00   0.50    0.19    -- -105.44  67.00-106.00   88
 12  ω   -177.00 -91.00   0.50    0.19    -- -105.44 -56.00 -86.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0759018000
_diffrn_orient_matrix_UB_12      0.0061045000
_diffrn_orient_matrix_UB_13      -0.1087145000
_diffrn_orient_matrix_UB_21      0.0082633000
_diffrn_orient_matrix_UB_22      0.1014502000
_diffrn_orient_matrix_UB_23      0.0314496000
_diffrn_orient_matrix_UB_31      0.0644135000
_diffrn_orient_matrix_UB_32      -0.0203090000
_diffrn_orient_matrix_UB_33      0.1240839000
_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                1019
_reflns_number_total             1122
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1122
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+1.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0808
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B21-H21b \\sim B21-H21c \\sim B21-H21a
 with sigma of 0.02
 H21c-H21b \\sim H21a-H21b \\sim H21c-H21a
 with sigma of 0.02
3. Others
 Fixed Sof: H21a(0.5) H21c(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14b,H14a)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.000000 0.500000 0.500000 0.02472(17) Uani 1 4 d S T P . .
N12 N 0.63115(14) 0.32733(9) 0.45443(9) 0.0292(3) Uani 1 1 d . . . . .
N11 N 0.82752(15) 0.41233(10) 0.45235(9) 0.0301(3) Uani 1 1 d . . . . .
N21 N 1.000000 0.56794(16) 0.37665(14) 0.0366(5) Uani 1 2 d S T P . .
C11 C 0.71896(19) 0.38235(12) 0.49999(10) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.704669 0.397309 0.557925 0.035 Uiso 1 1 calc R U . . .
C14 C 0.500000 0.28331(17) 0.48630(17) 0.0321(5) Uani 1 2 d S T P . .
H14B H 0.500000 0.284348 0.549183 0.039 Uiso 1 2 calc R U P . .
H14A H 0.499999 0.220902 0.467857 0.039 Uiso 1 2 calc R U P . .
C22 C 1.000000 0.59220(18) 0.30735(17) 0.0367(6) Uani 1 2 d S T P . .
C12 C 0.6873(2) 0.32174(16) 0.37222(13) 0.0454(5) Uani 1 1 d . . . . .
H12 H 0.650752 0.288271 0.326149 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8068(2) 0.37487(16) 0.37195(12) 0.0448(5) Uani 1 1 d . . . . .
H13 H 0.866419 0.384675 0.324125 0.054 Uiso 1 1 calc R U . . .
B21 B 1.000000 0.6276(4) 0.2109(3) 0.0753(14) Uani 1 2 d DS T P . .
H21B H 1.000000 0.571(2) 0.172(3) 0.076(13) Uiso 1 2 d DS . P . .
H21A H 1.086(11) 0.670(7) 0.196(8) 0.13(6) Uiso 0.5 1 d D . P . .
H21C H 0.902(10) 0.662(7) 0.205(12) 0.25(15) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N11 2.1775(14) 9_766 ?
Zn1 N11 2.1775(14) . ?
Zn1 N11 2.1775(14) 4_566 ?
Zn1 N11 2.1775(14) 12_755 ?
Zn1 N21 2.154(2) . ?
Zn1 N21 2.154(2) 9_766 ?
N12 C11 1.346(2) . ?
N12 C14 1.4551(19) . ?
N12 C12 1.371(2) . ?
N11 C11 1.316(2) . ?
N11 C13 1.372(2) . ?
N21 C22 1.128(3) . ?
C11 H11 0.9300 . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C22 B21 1.579(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.351(3) . ?
C13 H13 0.9300 . ?
B21 H21B 1.04(3) . ?
B21 H21A 1.03(3) . ?
B21 H21A 1.03(3) 12_755 ?
B21 H21C 1.04(3) 12_755 ?
B21 H21C 1.04(3) . ?

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
N11 Zn1 N11 86.77(7) 9_766 12_755 ?
N11 Zn1 N11 180.0 12_755 4_566 ?
N11 Zn1 N11 93.23(7) 9_766 4_566 ?
N11 Zn1 N11 86.77(7) 4_566 . ?
N11 Zn1 N11 180.0 9_766 . ?
N11 Zn1 N11 93.23(7) 12_755 . ?
N21 Zn1 N11 88.98(6) 9_766 9_766 ?
N21 Zn1 N11 88.98(6) . 12_755 ?
N21 Zn1 N11 88.98(6) 9_766 4_566 ?
N21 Zn1 N11 91.02(6) 9_766 . ?
N21 Zn1 N11 91.02(6) . 9_766 ?
N21 Zn1 N11 91.02(6) 9_766 12_755 ?
N21 Zn1 N11 91.02(6) . 4_566 ?
N21 Zn1 N11 88.98(6) . . ?
N21 Zn1 N21 180.0 . 9_766 ?
C11 N12 C14 126.28(16) . . ?
C11 N12 C12 107.13(14) . . ?
C12 N12 C14 126.59(17) . . ?
C11 N11 Zn1 124.36(11) . . ?
C11 N11 C13 105.20(14) . . ?
C13 N11 Zn1 130.42(12) . . ?
C22 N21 Zn1 170.7(2) . . ?
N12 C11 H11 124.2 . . ?
N11 C11 N12 111.55(14) . . ?
N11 C11 H11 124.2 . . ?
N12 C14 N12 111.6(2) . 12_655 ?
N12 C14 H14B 109.3 . . ?
N12 C14 H14B 109.3 12_655 . ?
N12 C14 H14A 109.3 . . ?
N12 C14 H14A 109.3 12_655 . ?
H14B C14 H14A 108.0 . . ?
N21 C22 B21 179.2(3) . . ?
N12 C12 H12 127.1 . . ?
C13 C12 N12 105.81(16) . . ?
C13 C12 H12 127.1 . . ?
N11 C13 H13 124.9 . . ?
C12 C13 N11 110.30(16) . . ?
C12 C13 H13 124.9 . . ?
C22 B21 H21B 106(2) . . ?
C22 B21 H21A 114(9) . . ?
C22 B21 H21A 114(9) . 12_755 ?
C22 B21 H21C 104(10) . 12_755 ?
C22 B21 H21C 104(10) . . ?
H21B B21 H21A 111(3) . . ?
H21B B21 H21A 111(3) . 12_755 ?
H21B B21 H21C 111(3) . 12_755 ?
H21B B21 H21C 111(3) . . ?
H21A B21 H21A 100(10) . 12_755 ?
H21A B21 H21C 12(10) . 12_755 ?
H21A B21 H21C 110(3) . . ?
H21C B21 H21A 110(3) 12_755 12_755 ?
H21C B21 H21A 12(10) . 12_755 ?
H21C B21 H21C 121(10) . 12_755 ?

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
Zn1 N11 C11 N12 -178.10(10) . . . . ?
Zn1 N11 C13 C12 177.62(15) . . . . ?
N12 C12 C13 N11 0.9(3) . . . . ?
C11 N12 C14 N12 104.0(2) . . . 12_655 ?
C11 N12 C12 C13 -0.6(2) . . . . ?
C11 N11 C13 C12 -0.9(2) . . . . ?
C14 N12 C11 N11 -179.09(15) . . . . ?
C14 N12 C12 C13 178.55(18) . . . . ?
C12 N12 C11 N11 0.0(2) . . . . ?
C12 N12 C14 N12 -75.0(3) . . . 12_655 ?
C13 N11 C11 N12 0.5(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 1.106
_oxdiff_exptl_absorpt_empirical_full_min 0.871
####################################################################### 
# 
# 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_wq-559_autored
_database_code_depnum_ccdc_archive 'CCDC 2329590'
loop_
_audit_author_name
_audit_author_address
'Qin Wang'
;FAFU University
China
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_audit_creation_date             2024-01-25
_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        ?
_chemical_formula_moiety         'C16 H22 B2 Mn N10'
_chemical_formula_sum            'C16 H22 B2 Mn N10'
_chemical_formula_weight         430.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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'

_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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   9.3100(2)
_cell_length_b                   15.0016(3)
_cell_length_c                   15.4922(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2163.72(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0840
_cell_measurement_theta_min      5.6850
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    5.151
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.055
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3647
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.409
_diffrn_reflns_theta_min         5.712
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -39.00   0.50    0.41    -- -105.44 125.00   0.00   62
  2  ω    -22.00  13.00   0.50    0.10    --  -46.49  19.00   0.00   70
  3  ω    -15.00  28.00   0.50    0.10    --  -46.49  18.00-100.00   86
  4  ω    103.00 168.00   0.50    0.41    --  107.94  18.00-100.00  130
  5  ω     96.00 173.00   0.50    0.41    --  107.94  61.00 -30.00  154
  6  ω    118.00 163.00   0.50    0.41    --  107.94 109.00  65.00   90
  7  ω    -25.00  17.00   0.50    0.10    --   48.99 -18.00  91.00   84
  8  ω     13.00  69.00   0.50    0.10    --   48.99-125.00  30.00  112
  9  ω     36.00  70.00   0.50    0.41    --  107.94 -61.00 -60.00   68
 10  ω     65.00 106.00   0.50    0.41    --  107.94-109.00 -29.00   82
 11  ω     54.00 110.00   0.50    0.41    --  107.94-124.00-113.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0239212000
_diffrn_orient_matrix_UB_12      0.0292371000
_diffrn_orient_matrix_UB_13      0.1536232000
_diffrn_orient_matrix_UB_21      -0.0021514000
_diffrn_orient_matrix_UB_22      -0.0979450000
_diffrn_orient_matrix_UB_23      0.0492597000
_diffrn_orient_matrix_UB_31      0.0965165000
_diffrn_orient_matrix_UB_32      -0.0094777000
_diffrn_orient_matrix_UB_33      -0.0369544000
_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                1055
_reflns_number_total             1165
_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 1.171.43.94a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.94a 64-bit (release 20-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.94a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+1.0081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 B21-H21c = B21-H21b = B21-H21a
 1.3 with sigma of 0.01
 H21c-H21a \\sim H21c-H21b \\sim H21b-H21a
 with sigma of 0.02
3. Others
 Fixed Sof: H21b(0.5) H21c(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14b,H14a)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.000000 0.500000 0.500000 0.02474(17) Uani 1 4 d S T P . .
N12 N 0.37080(13) 0.67514(8) 0.54695(8) 0.0308(3) Uani 1 1 d . . . . .
N11 N 0.17767(14) 0.59023(9) 0.54920(8) 0.0338(3) Uani 1 1 d . . . . .
N21 N 0.000000 0.43101(14) 0.62630(12) 0.0420(5) Uani 1 2 d S T P . .
C11 C 0.28520(17) 0.61948(11) 0.50219(9) 0.0318(4) Uani 1 1 d . . . . .
H11 H 0.300395 0.603660 0.444869 0.038 Uiso 1 1 calc R U . . .
C21 C 0.000000 0.40798(17) 0.69565(15) 0.0407(5) Uani 1 2 d S T P . .
C14 C 0.500000 0.71843(15) 0.51533(15) 0.0342(5) Uani 1 2 d S T P . .
H14B H 0.500001 0.717318 0.452731 0.041 Uiso 1 2 calc R U P . .
H14A H 0.500000 0.780285 0.533576 0.041 Uiso 1 2 calc R U P . .
C13 C 0.19646(19) 0.62919(14) 0.62851(11) 0.0481(5) Uani 1 1 d . . . . .
H13 H 0.136848 0.620310 0.675911 0.058 Uiso 1 1 calc R U . . .
C12 C 0.3134(2) 0.68210(14) 0.62812(11) 0.0486(5) Uani 1 1 d . . . . .
H12 H 0.348025 0.716355 0.673616 0.058 Uiso 1 1 calc R U . . .
B21 B 0.000000 0.3725(4) 0.7917(2) 0.0829(14) Uani 1 2 d DS T P . .
H21A H 0.000000 0.4413(18) 0.841(2) 0.105(15) Uiso 1 2 d DS . P . .
H21B H -0.092(8) 0.316(3) 0.821(5) 0.24(7) Uiso 0.5 1 d D . P . .
H21C H 0.126(3) 0.336(4) 0.797(6) 0.16(4) Uiso 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N11 2.2691(13) . ?
Mn1 N11 2.2692(12) 12 ?
Mn1 N11 2.2692(12) 9_566 ?
Mn1 N11 2.2692(12) 4_566 ?
Mn1 N21 2.2136(19) 9_566 ?
Mn1 N21 2.2136(19) . ?
N12 C11 1.3465(19) . ?
N12 C14 1.4521(17) . ?
N12 C12 1.370(2) . ?
N11 C11 1.314(2) . ?
N11 C13 1.372(2) . ?
N21 C21 1.128(3) . ?
C11 H11 0.9300 . ?
C21 B21 1.580(4) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.347(2) . ?
C12 H12 0.9300 . ?
B21 H21A 1.286(10) . ?
B21 H21B 1.291(10) . ?
B21 H21C 1.295(10) . ?

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
N11 Mn1 N11 180.0 . 9_566 ?
N11 Mn1 N11 93.59(7) 9_566 4_566 ?
N11 Mn1 N11 86.40(7) . 4_566 ?
N11 Mn1 N11 93.60(7) . 12 ?
N11 Mn1 N11 180.0 4_566 12 ?
N11 Mn1 N11 86.41(7) 9_566 12 ?
N21 Mn1 N11 88.97(5) 9_566 9_566 ?
N21 Mn1 N11 88.97(5) . . ?
N21 Mn1 N11 88.97(5) . 12 ?
N21 Mn1 N11 91.03(5) . 9_566 ?
N21 Mn1 N11 91.03(5) 9_566 . ?
N21 Mn1 N11 88.97(5) 9_566 4_566 ?
N21 Mn1 N11 91.03(5) . 4_566 ?
N21 Mn1 N11 91.03(5) 9_566 12 ?
N21 Mn1 N21 180.0 9_566 . ?
C11 N12 C14 126.43(14) . . ?
C11 N12 C12 106.80(13) . . ?
C12 N12 C14 126.77(15) . . ?
C11 N11 Mn1 124.66(10) . . ?
C11 N11 C13 104.90(13) . . ?
C13 N11 Mn1 130.39(11) . . ?
C21 N21 Mn1 170.0(2) . . ?
N12 C11 H11 124.1 . . ?
N11 C11 N12 111.88(12) . . ?
N11 C11 H11 124.1 . . ?
N21 C21 B21 178.2(3) . . ?
N12 C14 N12 111.86(17) 12_655 . ?
N12 C14 H14B 109.2 . . ?
N12 C14 H14B 109.2 12_655 . ?
N12 C14 H14A 109.2 12_655 . ?
N12 C14 H14A 109.2 . . ?
H14B C14 H14A 107.9 . . ?
N11 C13 H13 124.8 . . ?
C12 C13 N11 110.49(15) . . ?
C12 C13 H13 124.8 . . ?
N12 C12 H12 127.0 . . ?
C13 C12 N12 105.93(14) . . ?
C13 C12 H12 127.0 . . ?
C21 B21 H21A 107(2) . . ?
C21 B21 H21B 124(5) . . ?
C21 B21 H21C 101(4) . . ?
H21A B21 H21B 108(2) . . ?
H21A B21 H21C 107(2) . . ?
H21B B21 H21C 108(2) . . ?

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 N11 C11 N12 177.11(10) . . . . ?
Mn1 N11 C13 C12 -176.43(13) . . . . ?
N11 C13 C12 N12 -1.0(2) . . . . ?
C11 N12 C14 N12 -102.81(19) . . . 12_655 ?
C11 N12 C12 C13 0.7(2) . . . . ?
C11 N11 C13 C12 0.8(2) . . . . ?
C14 N12 C11 N11 179.06(14) . . . . ?
C14 N12 C12 C13 -178.58(16) . . . . ?
C13 N11 C11 N12 -0.32(19) . . . . ?
C12 N12 C11 N11 -0.3(2) . . . . ?
C12 N12 C14 N12 76.4(2) . . . 12_655 ?

_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 1.240
_oxdiff_exptl_absorpt_empirical_full_min 0.693
