# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_wy1106_3_299K
_database_code_depnum_ccdc_archive 'CCDC 2068389'
loop_
_audit_author_name
_audit_author_address
'ying wang'
;Southeast University 
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 Br4 Cl2 Mn N2 O2'
_chemical_formula_weight         677.29

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3974(5)
_cell_length_b                   16.8596(7)
_cell_length_c                   12.8924(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.508(4)
_cell_angle_gamma                90
_cell_volume                     2255.75(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    298.89(10)
_cell_measurement_reflns_used    7040
_cell_measurement_theta_min      1.9860
_cell_measurement_theta_max      28.4310

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_F_000             1306.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    7.993
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.03040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298.89(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19559
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         30.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5532
_reflns_number_gt                3637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1451P)²+95.1937P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5532
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1769
_refine_ls_R_factor_gt           0.1265
_refine_ls_wR_factor_ref         0.3580
_refine_ls_wR_factor_gt          0.3241
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17368(17) 0.55044(9) 0.66260(13) 0.0379(5) Uani 1.0 1 d . . P A 1
Br2 Br 0.1904(2) 0.41352(12) 0.93214(14) 0.0473(5) Uani 1.0 1 d . . P A 1
Br3 Br 0.44900(18) 0.38465(12) 0.71420(16) 0.0480(5) Uani 1.0 1 d . . P A 1
Br4 Br 0.0831(2) 0.31641(12) 0.63881(14) 0.0500(6) Uani 1.0 1 d . . P A 1
Mn5 Mn 0.2172(2) 0.41611(13) 0.74210(18) 0.0286(7) Uani 1 1 d . . . A 1
Cl13 Cl 0.1115(5) 0.7774(3) 0.6556(3) 0.0496(12) Uani 1 1 d . . . . .
Cl2 Cl 0.1305(9) 0.5074(6) 0.1980(7) 0.105(3) Uani 1 1 d . . . . .
O17 O 0.4767(11) 0.3234(7) 0.4076(11) 0.044(3) Uani 1 1 d . . . . .
O9 O 0.4890(11) 0.8481(8) 0.4005(11) 0.049(3) Uani 1 1 d . . . . .
N6 N 0.2476(11) 0.8015(7) 0.4851(9) 0.023(2) Uani 1 1 d . . . . .
N20 N 0.2421(13) 0.3983(8) 0.3274(10) 0.031(3) Uani 1 1 d . . . . .
C7 C 0.3146(16) 0.7553(10) 0.4004(12) 0.033(3) Uani 1 1 d . . . . .
H7A H 0.3716 0.7156 0.4326 0.040 Uiso 1 1 calc R U . . .
H7B H 0.2504 0.7283 0.3555 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1939(16) 0.7375(9) 0.5526(12) 0.032(3) Uani 1 1 d . . . . .
H12A H 0.2640 0.7044 0.5807 0.039 Uiso 1 1 calc R U . . .
H12B H 0.1355 0.7043 0.5103 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4688(17) 0.4072(11) 0.3923(18) 0.048(5) Uani 1 1 d . . . . .
H18A H 0.5527 0.4273 0.3762 0.058 Uiso 1 1 calc R U . . .
H18B H 0.4449 0.4324 0.4560 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3522(15) 0.8472(10) 0.5459(14) 0.035(4) Uani 1 1 d . . . . .
H11A H 0.4084 0.8103 0.5844 0.043 Uiso 1 1 calc R U . . .
H11B H 0.3132 0.8816 0.5955 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1412(17) 0.8532(10) 0.4408(14) 0.039(4) Uani 1 1 d . . . . .
H14A H 0.1761 0.8929 0.3971 0.058 Uiso 1 1 calc R U . . .
H14B H 0.0993 0.8784 0.4963 0.058 Uiso 1 1 calc R U . . .
H14C H 0.0799 0.8214 0.4006 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3900(17) 0.8104(12) 0.3379(14) 0.043(4) Uani 1 1 d . . . . .
H8A H 0.4279 0.7811 0.2826 0.052 Uiso 1 1 calc R U . . .
H8B H 0.3329 0.8502 0.3063 0.052 Uiso 1 1 calc R U . . .
C15 C 0.250(2) 0.3105(10) 0.3537(16) 0.048(5) Uani 1 1 d . . . . .
C23 C 0.187(2) 0.4438(14) 0.4126(17) 0.054(5) Uani 1 1 d . . . . .
H23A H 0.1035 0.4227 0.4258 0.081 Uiso 1 1 calc R U . . .
H23B H 0.1780 0.4985 0.3928 0.081 Uiso 1 1 calc R U . . .
H23C H 0.2427 0.4397 0.4744 0.081 Uiso 1 1 calc R U . . .
C19 C 0.373(2) 0.4278(11) 0.3064(17) 0.050(5) Uani 1 1 d . . . . .
H19A H 0.3697 0.4850 0.2980 0.060 Uiso 1 1 calc R U . . .
H19B H 0.3989 0.4049 0.2421 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3569(19) 0.2938(11) 0.4364(16) 0.048(5) Uani 1 1 d . . . . .
H16A H 0.3354 0.3181 0.5013 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3637 0.2370 0.4475 0.058 Uiso 1 1 calc R U . . .
C21 C 0.155(2) 0.4042(14) 0.2306(18) 0.060(6) Uani 1 1 d . . . . .
H21A H 0.0735 0.3791 0.2415 0.072 Uiso 1 1 calc R U . . .
H21B H 0.1943 0.3771 0.1740 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4321(18) 0.8974(12) 0.4749(19) 0.053(5) Uani 1 1 d . . . . .
H10A H 0.3773 0.9367 0.4393 0.063 Uiso 1 1 calc R U . . .
H10B H 0.4991 0.9251 0.5162 0.063 Uiso 1 1 calc R U . . .


_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 Mn5 2.515(3) . ?
Br2 Mn5 2.483(3) . ?
Br3 Mn5 2.515(3) . ?
Br4 Mn5 2.513(3) . ?
Cl13 C12 1.757(17) . ?
Cl2 C21 1.81(2) . ?
O17 C16 1.41(2) . ?
O17 C18 1.43(2) . ?
O9 C8 1.42(2) . ?
O9 C10 1.43(3) . ?
N6 C14 1.494(19) . ?
N6 C11 1.512(19) . ?
N6 C12 1.514(19) . ?
N6 C7 1.542(19) . ?
N20 C19 1.49(2) . ?
N20 C23 1.48(2) . ?
N20 C21 1.50(2) . ?
N20 C15 1.52(2) . ?
C7 C8 1.48(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C18 C19 1.49(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C11 C10 1.53(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 C16 1.52(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn5 Br1 112.92(11) . . ?
Br2 Mn5 Br3 107.69(11) . . ?
Br1 Mn5 Br3 106.37(10) . . ?
Br2 Mn5 Br4 114.76(11) . . ?
Br1 Mn5 Br4 107.82(10) . . ?
Br3 Mn5 Br4 106.78(11) . . ?
C16 O17 C18 110.0(13) . . ?
C8 O9 C10 109.1(13) . . ?
C14 N6 C11 113.1(12) . . ?
C14 N6 C12 110.2(12) . . ?
C11 N6 C12 110.1(12) . . ?
C14 N6 C7 112.4(12) . . ?
C11 N6 C7 106.4(12) . . ?
C12 N6 C7 104.2(11) . . ?
C19 N20 C23 111.2(15) . . ?
C19 N20 C21 109.6(15) . . ?
C23 N20 C21 110.0(16) . . ?
C19 N20 C15 109.1(14) . . ?
C23 N20 C15 110.9(15) . . ?
C21 N20 C15 105.9(14) . . ?
C8 C7 N6 110.1(14) . . ?
C8 C7 H7A 109.6 . . ?
N6 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
N6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N6 C12 Cl13 112.1(10) . . ?
N6 C12 H12A 109.2 . . ?
Cl13 C12 H12A 109.2 . . ?
N6 C12 H12B 109.2 . . ?
Cl13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O17 C18 C19 111.4(16) . . ?
O17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
O17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N6 C11 C10 111.9(14) . . ?
N6 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N6 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C8 C7 111.1(14) . . ?
O9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
O9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C16 C15 N20 111.5(14) . . ?
N20 C23 H23A 109.5 . . ?
N20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N20 C19 C18 111.5(15) . . ?
N20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
O17 C16 C15 111.6(16) . . ?
O17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
O17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N20 C21 Cl2 109.2(14) . . ?
N20 C21 H21A 109.8 . . ?
Cl2 C21 H21A 109.8 . . ?
N20 C21 H21B 109.8 . . ?
Cl2 C21 H21B 109.8 . . ?
H21A C21 H21B 108.3 . . ?
O9 C10 C11 110.1(15) . . ?
O9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
O9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 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
C14 N6 C7 C8 69.8(16) . . . . ?
C11 N6 C7 C8 -54.6(15) . . . . ?
C12 N6 C7 C8 -171.0(13) . . . . ?
C14 N6 C12 Cl13 -59.0(15) . . . . ?
C11 N6 C12 Cl13 66.5(14) . . . . ?
C7 N6 C12 Cl13 -179.7(10) . . . . ?
C16 O17 C18 C19 -62(2) . . . . ?
C14 N6 C11 C10 -70.8(18) . . . . ?
C12 N6 C11 C10 165.4(14) . . . . ?
C7 N6 C11 C10 53.1(16) . . . . ?
C10 O9 C8 C7 -65.0(19) . . . . ?
N6 C7 C8 O9 62.1(18) . . . . ?
C19 N20 C15 C16 50(2) . . . . ?
C23 N20 C15 C16 -73(2) . . . . ?
C21 N20 C15 C16 167.8(18) . . . . ?
C23 N20 C19 C18 71(2) . . . . ?
C21 N20 C19 C18 -167.6(17) . . . . ?
C15 N20 C19 C18 -52(2) . . . . ?
O17 C18 C19 N20 59(2) . . . . ?
C18 O17 C16 C15 60(2) . . . . ?
N20 C15 C16 O17 -55(2) . . . . ?
C19 N20 C21 Cl2 -66.5(19) . . . . ?
C23 N20 C21 Cl2 56(2) . . . . ?
C15 N20 C21 Cl2 176.0(14) . . . . ?
C8 O9 C10 C11 61.6(18) . . . . ?
N6 C11 C10 O9 -58.2(18) . . . . ?

_refine_diff_density_max         4.860
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.343

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_wy201106_3_297K_1
_database_code_depnum_ccdc_archive 'CCDC 2087804'
loop_
_audit_author_name
_audit_author_address
'ying wang'
;Southeast University
China
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'Br4 Mn, 2(Br C6 N O)'
_chemical_formula_sum            'Br6 C12 Mn N2 O2'
_chemical_formula_weight         738.505
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cl1 Br1 Mn1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   7.4580(3)
_cell_length_b                   17.8292(8)
_cell_length_c                   17.8808(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2377.61(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5390
_cell_measurement_temperature    297.09(10)
_cell_measurement_theta_max      26.6600
_cell_measurement_theta_min      2.2690

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    10.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22042
_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_density_diffrn    2.063
_exptl_crystal_F_000             1344.923
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.8306
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13493
_diffrn_reflns_point_group_measured_fraction_full 0.9867
_diffrn_reflns_point_group_measured_fraction_max 0.7914
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.17
_diffrn_reflns_theta_min         2.28
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.09(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.8306
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  14.00   0.50    1.00    --   -8.51 -99.00   0.00   50
  2  ω    -25.00  55.00   0.50    1.00    --   -8.51  22.00-158.00  160
  3  ω     -7.00  50.00   0.50    1.00    --   -8.51  57.00-120.00  114
  4  ω    -43.00 -18.00   0.50    1.00    --   -8.51 122.00 -91.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130240000
_diffrn_orient_matrix_UB_12      0.0267834000
_diffrn_orient_matrix_UB_13      0.0288233000
_diffrn_orient_matrix_UB_21      0.0244532000
_diffrn_orient_matrix_UB_22      0.0291361000
_diffrn_orient_matrix_UB_23      -0.0250137000
_diffrn_orient_matrix_UB_31      -0.0909777000
_diffrn_orient_matrix_UB_32      0.0039944000
_diffrn_orient_matrix_UB_33      -0.0108483000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                3732
_reflns_number_total             5593
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.2953
_refine_diff_density_min         -1.4093
_refine_diff_density_rms         0.2496
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_d_res_high            0.7071
_refine_ls_d_res_low             8.9404
_refine_ls_goodness_of_fit_ref   0.9833
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      0.9664
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1381
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Br3 Br 0.52346(11) 0.63596(5) 0.31795(6) 0.0508(3) Uani 1.000000 . U
Br4 Br 0.15679(12) 0.51867(5) 0.19563(6) 0.0544(3) Uani 1.000000 . U
Br5 Br 0.23152(12) 0.47468(7) 0.42242(5) 0.0594(3) Uani 1.000000 . U
Br6 Br 0.59036(13) 0.40804(6) 0.27618(5) 0.0560(3) Uani 1.000000 . U
C12 C 0.6566(15) 0.2904(6) 0.6549(6) 0.069(3) Uani 1.000000 . U
C7 C 0.3773(10) 0.2764(4) 0.7319(5) 0.0394(18) Uani 1.000000 . U
C8 C 0.4664(12) 0.2971(5) 0.8051(5) 0.048(2) Uani 1.000000 . U
C10 C 0.5866(11) 0.1713(5) 0.7230(5) 0.0417(18) Uani 1.000000 . U
C2 C 0.8542(12) 0.4580(5) 0.6087(5) 0.050(2) Uani 1.000000 . U
C1 C 0.9317(11) 0.5317(4) 0.5770(4) 0.0378(17) Uani 1.000000 . U
C4 C 0.7373(11) 0.5131(5) 0.4666(5) 0.0411(18) Uani 1.000000 . U
C3 C 0.6710(11) 0.4415(5) 0.5047(5) 0.046(2) Uani 1.000000 . U
C6 C 0.6364(12) 0.5968(6) 0.5652(6) 0.060(3) Uani 1.000000 . U
C5 C 0.8854(12) 0.6286(5) 0.4814(5) 0.049(2) Uani 1.000000 . U
Mn5 Mn 0.37361(13) 0.51152(6) 0.30129(6) 0.0313(3) Uani 1.000000 . U
N2 N 0.5077(8) 0.2369(3) 0.6807(4) 0.0319(13) Uani 1.000000 . U
N1 N 0.7973(8) 0.5681(4) 0.5256(3) 0.0315(14) Uani 1.000000 . U
O1 O 0.8125(8) 0.4073(3) 0.5474(3) 0.0489(14) Uani 1.000000 . U
O2 O 0.5369(8) 0.2310(4) 0.8424(3) 0.0519(15) Uani 1.000000 . U
C11 C 0.4104(13) 0.2057(5) 0.6164(5) 0.048(2) Uani 1.000000 . U
C9 C 0.6677(10) 0.1953(5) 0.7975(5) 0.045(2) Uani 1.000000 . U
Br1 Br 0.96951(19) 0.70960(6) 0.54645(7) 0.0825(4) Uani 1.000000 . U
Br2 Br 0.2938(2) 0.28053(8) 0.55679(7) 0.0931(5) Uani 1.000000 . U


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
Br3 Mn5 2.5020(14) . ?
Br4 Mn5 2.4902(13) . ?
Br5 Mn5 2.4991(15) . ?
Br6 Mn5 2.4938(14) . ?
C12 N2 1.534(10) . ?
C7 C8 1.514(12) . ?
C7 N2 1.510(10) . ?
C8 O2 1.452(11) . ?
C10 N2 1.513(10) . ?
C10 C9 1.524(12) . ?
C2 C1 1.542(12) . ?
C2 O1 1.454(11) . ?
C1 N1 1.508(10) . ?
C4 C3 1.529(12) . ?
C4 N1 1.509(10) . ?
C3 O1 1.437(10) . ?
C6 N1 1.484(10) . ?
C5 N1 1.490(10) . ?
C5 Br1 1.958(9) . ?
N2 C11 1.469(10) . ?
O2 C9 1.416(10) . ?
C11 Br2 1.917(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C7 C8 110.8(6) . . ?
O2 C8 C7 111.0(7) . . ?
C9 C10 N2 112.0(7) . . ?
O1 C2 C1 109.5(7) . . ?
N1 C1 C2 110.0(6) . . ?
N1 C4 C3 109.1(7) . . ?
O1 C3 C4 110.7(6) . . ?
Br1 C5 N1 111.1(6) . . ?
Br4 Mn5 Br3 109.57(5) . . ?
Br5 Mn5 Br3 108.62(5) . . ?
Br5 Mn5 Br4 113.31(5) . . ?
Br6 Mn5 Br3 112.83(5) . . ?
Br6 Mn5 Br4 108.79(5) . . ?
Br6 Mn5 Br5 103.68(6) . . ?
C7 N2 C12 111.0(7) . . ?
C10 N2 C12 110.5(7) . . ?
C10 N2 C7 107.9(6) . . ?
C11 N2 C12 111.0(7) . . ?
C11 N2 C7 109.5(6) . . ?
C11 N2 C10 106.8(6) . . ?
C4 N1 C1 110.0(6) . . ?
C6 N1 C1 113.3(7) . . ?
C6 N1 C4 108.5(6) . . ?
C5 N1 C1 110.0(6) . . ?
C5 N1 C4 103.3(6) . . ?
C5 N1 C6 111.2(7) . . ?
C3 O1 C2 107.0(7) . . ?
C9 O2 C8 110.7(6) . . ?
Br2 C11 N2 113.3(6) . . ?
O2 C9 C10 110.4(6) . . ?

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
C12 N2 C7 C8 -67.3(7) . . . . ?
C12 N2 C10 C9 67.7(7) . . . . ?
C12 N2 C11 Br2 -61.2(7) . . . . ?
C7 C8 O2 C9 60.9(8) . . . . ?
C7 N2 C10 C9 -53.8(6) . . . . ?
C7 N2 C11 Br2 61.7(5) . . . . ?
C8 O2 C9 C10 -59.8(7) . . . . ?
C10 N2 C11 Br2 178.3(5) . . . . ?
C2 C1 N1 C4 -53.5(8) . . . . ?
C2 C1 N1 C6 68.2(8) . . . . ?
C2 C1 N1 C5 -166.7(7) . . . . ?
C2 O1 C3 C4 66.5(7) . . . . ?
C1 N1 C4 C3 53.4(6) . . . . ?
C1 N1 C5 Br1 -64.3(5) . . . . ?
C4 N1 C5 Br1 178.2(5) . . . . ?
C6 N1 C5 Br1 62.0(6) . . . . ?


_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 2.344
_oxdiff_exptl_absorpt_empirical_full_min 0.564
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
Br3 0.2000
Br4 0.2000
Br5 0.2000
Br6 0.2000
C12 0.2000
C7 0.1000
C8 0.1000
C10 0.1000
C2 0.1000
C1 0.1000
C4 0.1000
C3 0.1000
C6 0.2000
C5 0.1000
Mn5 0.1000
N2 0.1000
N1 0.1000
O1 0.1000
O2 0.1000
C11 0.1000
C9 0.1000
Br1 0.2000
Br2 0.2000

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Br3 Br4 0.0100 0.0324 0.0037
Br3 Br5 0.0100 0.0489 -0.0145
Br3 Br6 0.0100 0.0496 -0.0153
Br3 Mn5 0.0100 0.0288 -0.0004
Br4 Br5 0.0100 0.0582 0.0057
Br4 Br6 0.0100 0.0321 0.0008
Br4 Mn5 0.0100 0.0306 -0.0007
Br5 Br6 0.0100 0.0351 -0.0034
Br5 Mn5 0.0100 0.0372 -0.0002
Br6 Mn5 0.0100 0.0283 -0.0003
C12 C7 0.0100 0.0515 0.0044
C12 C10 0.0100 0.0351 -0.0046
C12 N2 0.0100 0.0197 -0.0048
C12 C11 0.0100 0.0384 -0.0015
C7 C8 0.0100 0.0388 -0.0023
C7 C10 0.0100 0.0310 -0.0009
C7 N2 0.0100 0.0382 -0.0027
C7 O2 0.0100 0.0431 -0.0019
C7 C11 0.0100 0.0302 0.0068
C8 N2 0.0100 0.0350 0.0087
C8 O2 0.0100 0.0471 -0.0143
C8 C9 0.0100 0.0401 0.0013
C10 N2 0.0100 0.0352 -0.0005
C10 O2 0.0100 0.0460 -0.0030
C10 C11 0.0100 0.0448 0.0034
C10 C9 0.0100 0.0466 -0.0013
C2 C1 0.0100 0.0323 0.0024
C2 C3 0.0100 0.0400 -0.0137
C2 N1 0.0100 0.0317 0.0019
C2 O1 0.0100 0.0444 -0.0059
C1 C4 0.0100 0.0290 -0.0093
C1 C6 0.0100 0.0553 -0.0009
C1 C5 0.0100 0.0267 -0.0053
C1 N1 0.0100 0.0307 0.0033
C1 O1 0.0100 0.0333 -0.0081
C4 C3 0.0100 0.0386 -0.0047
C4 C6 0.0100 0.0383 0.0068
C4 C5 0.0100 0.0317 0.0002
C4 N1 0.0100 0.0303 -0.0006
C4 O1 0.0100 0.0369 0.0030
C3 N1 0.0100 0.0375 0.0009
C3 O1 0.0100 0.0513 -0.0076
C6 C5 0.0100 0.0478 -0.0090
C6 N1 0.0100 0.0301 -0.0008
C5 N1 0.0100 0.0303 -0.0092
C5 Br1 0.0100 0.0468 -0.0081
N2 C11 0.0100 0.0265 0.0054
N2 C9 0.0100 0.0399 -0.0062
N2 Br2 0.0100 0.0401 -0.0036
N1 Br1 0.0100 0.0365 0.0020
O2 C9 0.0100 0.0544 0.0070
C11 Br2 0.0100 0.0556 -0.0036

####################################################################### 
# 
# 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_1-ITP-343k
_database_code_depnum_ccdc_archive 'CCDC 2088937'
loop_
_audit_author_name
_audit_author_address
'ying wang'
;Southeast University
China
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_audit_creation_date             2021-05-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br4 Mn, C6 H13 Cl N O, C6 H12 Cl N O'
_chemical_formula_sum            'C12 H25 Br4 Cl2 Mn N2 O2'
_chemical_formula_weight         674.802
_chemical_oxdiff_formula         'C1 H1 N1 O1 Cl1 Br1 Mn1'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740
83.75430 1.089599967
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   10.4211(4)
_cell_length_b                   16.8859(7)
_cell_length_c                   12.9516(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.546(4)
_cell_angle_gamma                90
_cell_volume                     2274.73(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    342.98(10)
_cell_measurement_theta_max      27.0260
_cell_measurement_theta_min      2.0140

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    7.848
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.227
_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_density_diffrn    1.970
_exptl_crystal_F_000             1303.684
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.8014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22650
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.8014
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      342.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.8014
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  61.00   0.50    0.80    --   -6.24  80.00  47.00  184
  2  ω    -14.00  38.00   0.50    0.80    --    5.69 -99.00-150.00  104
  3  ω     -5.00  25.00   0.50    0.80    --   -6.24 -99.00-180.00   60
  4  ω    -52.00  19.00   0.50    0.80    --   -6.24 -80.00 -75.00  142
  5  ω     54.00  79.00   0.50    0.80    --    5.69  57.00-120.00   50
  6  ω    -17.00  13.00   0.50    0.80    --   -6.24 -99.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0224967000
_diffrn_orient_matrix_UB_12      -0.0349561000
_diffrn_orient_matrix_UB_13      0.0255016000
_diffrn_orient_matrix_UB_21      0.0634250000
_diffrn_orient_matrix_UB_22      0.0086889000
_diffrn_orient_matrix_UB_23      -0.0134543000
_diffrn_orient_matrix_UB_31      0.0109049000
_diffrn_orient_matrix_UB_32      0.0215783000
_diffrn_orient_matrix_UB_33      0.0467270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3491
_reflns_number_total             6962
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.8880
_refine_diff_density_min         -1.3370
_refine_diff_density_rms         0.3086
_refine_ls_d_res_high            0.6996
_refine_ls_d_res_low             10.2644
_refine_ls_goodness_of_fit_ref   1.0787
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     218
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0709
_refine_ls_restrained_S_all      1.0787
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+12.8695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1873
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl2(0.5) Cl2'(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C12(H12a,H12b), C11(H11a,H11b), C16(H16a,H16b), C19(H19a,H19b),
 C8(H8a,H8b), C20(H20a,H20b), C17(H17a,H17b), C10(H10a,H10b), C21(H21a,H21b),
 C23(H23a,H23b)
3.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Br1 Br 0.82510(8) 0.55021(5) 0.33771(7) 0.0500(3) Uani 1.000000 .
Br2 Br 0.91647(10) 0.31679(6) 0.36072(7) 0.0619(3) Uani 1.000000 .
Br3 Br 0.55067(9) 0.38479(6) 0.28509(8) 0.0613(3) Uani 1.000000 .
Br4 Br 0.80971(11) 0.41377(6) 0.06908(7) 0.0609(3) Uani 1.000000 .
Mn5 Mn 0.78216(12) 0.41630(7) 0.25833(9) 0.0386(3) Uani 1.000000 .
Cl1 Cl 0.8878(3) 0.77777(17) 0.34469(19) 0.0652(7) Uani 1.000000 .
Cl2 Cl 0.1745(12) 1.0456(6) 0.8617(10) 0.156(4) Uani 0.500000 .
O18 O 0.4761(6) 0.8236(4) 0.9086(6) 0.0605(17) Uani 1.000000 .
N6 N 0.7520(6) 0.8018(4) 0.5145(5) 0.0347(14) Uani 1.000000 .
N15 N 0.2419(6) 0.8986(4) 0.8263(5) 0.0408(15) Uani 1.000000 .
O9 O 0.5146(6) 0.8486(4) 0.5990(6) 0.070(2) Uani 1.000000 .
C7 C 0.6893(8) 0.7559(5) 0.5988(6) 0.0436(19) Uani 1.000000 .
H7a H 0.6342(8) 0.7151(5) 0.5675(6) 0.052(2) Uiso 1.000000 R
H7b H 0.7553(8) 0.7303(5) 0.6431(6) 0.052(2) Uiso 1.000000 R
C12 C 0.8052(8) 0.7386(5) 0.4476(7) 0.0460(19) Uani 1.000000 .
H12a H 0.7351(8) 0.7056(5) 0.4197(7) 0.055(2) Uiso 1.000000 R
H12b H 0.8633(8) 0.7053(5) 0.4897(7) 0.055(2) Uiso 1.000000 R
C11 C 0.6488(8) 0.8487(5) 0.4541(7) 0.050(2) Uani 1.000000 .
H11a H 0.6886(8) 0.8839(5) 0.4062(7) 0.060(3) Uiso 1.000000 R
H11b H 0.5928(8) 0.8127(5) 0.4141(7) 0.060(3) Uiso 1.000000 R
C14 C 0.8578(8) 0.8542(5) 0.5585(7) 0.050(2) Uani 1.000000 .
H14a H 0.8240(15) 0.890(3) 0.607(4) 0.075(3) Uiso 1.000000 GR
H14b H 0.924(3) 0.8224(6) 0.593(4) 0.075(3) Uiso 1.000000 GR
H14c H 0.893(4) 0.884(3) 0.5036(9) 0.075(3) Uiso 1.000000 GR
C16 C 0.3749(9) 0.9276(6) 0.8061(9) 0.061(3) Uani 1.000000 .
H16a H 0.4017(9) 0.9044(6) 0.7424(9) 0.073(3) Uiso 1.000000 R
H16b H 0.3733(9) 0.9847(6) 0.7977(9) 0.073(3) Uiso 1.000000 R
C19 C 0.3562(8) 0.7951(6) 0.9362(8) 0.057(2) Uani 1.000000 .
H19a H 0.3620(8) 0.7384(6) 0.9478(8) 0.069(3) Uiso 1.000000 R
H19b H 0.3345(8) 0.8198(6) 1.0005(8) 0.069(3) Uiso 1.000000 R
C8 C 0.6120(10) 0.8089(6) 0.6622(8) 0.061(2) Uani 1.000000 .
H8a H 0.6679(10) 0.8478(6) 0.6969(8) 0.073(3) Uiso 1.000000 R
H8b H 0.5722(10) 0.7780(6) 0.7146(8) 0.073(3) Uiso 1.000000 R
C20 C 0.2521(9) 0.8116(5) 0.8546(8) 0.059(3) Uani 1.000000 .
H20a H 0.1706(9) 0.7940(5) 0.8789(8) 0.070(3) Uiso 1.000000 R
H20b H 0.2684(9) 0.7813(5) 0.7932(8) 0.070(3) Uiso 1.000000 R
C17 C 0.4692(10) 0.9059(6) 0.8934(10) 0.066(3) Uani 1.000000 .
H17a H 0.4441(10) 0.9311(6) 0.9564(10) 0.080(3) Uiso 1.000000 R
H17b H 0.5536(10) 0.9258(6) 0.8789(10) 0.080(3) Uiso 1.000000 R
C10 C 0.5705(10) 0.8966(6) 0.5258(9) 0.066(3) Uani 1.000000 .
H10a H 0.5033(10) 0.9247(6) 0.4855(9) 0.079(3) Uiso 1.000000 R
H10b H 0.6254(10) 0.9357(6) 0.5613(9) 0.079(3) Uiso 1.000000 R
C21 C 0.1559(12) 0.9074(7) 0.7306(9) 0.075(3) Uani 1.000000 .
H21a H 0.1936(12) 0.8800(7) 0.6740(9) 0.090(4) Uiso 1.000000 R
H21b H 0.0736(12) 0.8830(7) 0.7413(9) 0.090(4) Uiso 1.000000 R
C23 C 0.1855(10) 0.9437(7) 0.9118(9) 0.069(3) Uani 1.000000 .
H23a H 0.2408(10) 0.9411(7) 0.9747(9) 0.083(4) Uiso 1.000000 R
H23b H 0.1012(10) 0.9233(7) 0.9256(9) 0.083(4) Uiso 1.000000 R
Cl2' Cl 0.1319(5) 1.0060(3) 0.6973(4) 0.0638(14) Uani 0.500000 .


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 Mn5 2.5125(14) . ?
Br2 Mn5 2.5123(14) . ?
Br3 Mn5 2.5151(15) . ?
Br4 Mn5 2.4859(15) . ?
Cl1 C12 1.760(9) . ?
Cl2 C23 1.841(15) . ?
Cl2 Cl2' 2.249(14) . ?
O18 C19 1.406(11) . ?
O18 C17 1.406(11) . ?
N6 C7 1.519(10) . ?
N6 C12 1.502(10) . ?
N6 C11 1.514(10) . ?
N6 C14 1.499(9) . ?
N15 C16 1.507(11) . ?
N15 C20 1.517(11) . ?
N15 C21 1.491(12) . ?
N15 C23 1.494(12) . ?
O9 C8 1.430(12) . ?
O9 C10 1.402(13) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.484(12) . ?
C12 H12a 0.9700 . ?
C12 H12b 0.9700 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.510(14) . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 C17 1.497(15) . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.493(13) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C20 H20a 0.9700 . ?
C20 H20b 0.9700 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 Cl2' 1.734(12) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Mn5 Br1 107.86(5) . . ?
Br3 Mn5 Br1 106.38(5) . . ?
Br3 Mn5 Br2 107.07(6) . . ?
Br4 Mn5 Br1 112.98(6) . . ?
Br4 Mn5 Br2 114.48(6) . . ?
Br4 Mn5 Br3 107.61(6) . . ?
Cl2' Cl2 C23 93.4(6) . . ?
C17 O18 C19 109.6(7) . . ?
C12 N6 C7 104.1(6) . . ?
C11 N6 C7 108.4(6) . . ?
C11 N6 C12 110.4(6) . . ?
C14 N6 C7 111.5(6) . . ?
C14 N6 C12 110.5(6) . . ?
C14 N6 C11 111.7(6) . . ?
C20 N15 C16 107.8(7) . . ?
C21 N15 C16 109.6(8) . . ?
C21 N15 C20 109.1(7) . . ?
C23 N15 C16 111.8(8) . . ?
C23 N15 C20 109.8(8) . . ?
C23 N15 C21 108.7(8) . . ?
C10 O9 C8 110.4(7) . . ?
H7a C7 N6 109.4(4) . . ?
H7b C7 N6 109.4(4) . . ?
H7b C7 H7a 108.0 . . ?
C8 C7 N6 111.3(7) . . ?
C8 C7 H7a 109.4(5) . . ?
C8 C7 H7b 109.4(5) . . ?
N6 C12 Cl1 112.6(5) . . ?
H12a C12 Cl1 109.1(3) . . ?
H12a C12 N6 109.1(4) . . ?
H12b C12 Cl1 109.1(3) . . ?
H12b C12 N6 109.1(4) . . ?
H12b C12 H12a 107.8 . . ?
H11a C11 N6 109.5(4) . . ?
H11b C11 N6 109.5(4) . . ?
H11b C11 H11a 108.0 . . ?
C10 C11 N6 110.9(7) . . ?
C10 C11 H11a 109.5(5) . . ?
C10 C11 H11b 109.5(5) . . ?
H14a C14 N6 109.5 . . ?
H14b C14 N6 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 N6 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H16a C16 N15 109.4(5) . . ?
H16b C16 N15 109.4(4) . . ?
H16b C16 H16a 108.0 . . ?
C17 C16 N15 111.0(8) . . ?
C17 C16 H16a 109.4(6) . . ?
C17 C16 H16b 109.4(6) . . ?
H19a C19 O18 109.2(5) . . ?
H19b C19 O18 109.2(5) . . ?
H19b C19 H19a 107.9 . . ?
C20 C19 O18 112.0(8) . . ?
C20 C19 H19a 109.2(5) . . ?
C20 C19 H19b 109.2(6) . . ?
C7 C8 O9 110.9(8) . . ?
H8a C8 O9 109.5(5) . . ?
H8a C8 C7 109.5(5) . . ?
H8b C8 O9 109.5(5) . . ?
H8b C8 C7 109.5(5) . . ?
H8b C8 H8a 108.0 . . ?
C19 C20 N15 112.9(7) . . ?
H20a C20 N15 109.0(5) . . ?
H20a C20 C19 109.0(5) . . ?
H20b C20 N15 109.0(5) . . ?
H20b C20 C19 109.0(6) . . ?
H20b C20 H20a 107.8 . . ?
C16 C17 O18 111.9(9) . . ?
H17a C17 O18 109.2(6) . . ?
H17a C17 C16 109.2(6) . . ?
H17b C17 O18 109.2(5) . . ?
H17b C17 C16 109.2(5) . . ?
H17b C17 H17a 107.9 . . ?
C11 C10 O9 111.7(7) . . ?
H10a C10 O9 109.3(5) . . ?
H10a C10 C11 109.3(5) . . ?
H10b C10 O9 109.3(6) . . ?
H10b C10 C11 109.3(5) . . ?
H10b C10 H10a 107.9 . . ?
H21a C21 N15 109.2(6) . . ?
H21b C21 N15 109.2(6) . . ?
H21b C21 H21a 107.9 . . ?
Cl2' C21 N15 111.8(8) . . ?
Cl2' C21 H21a 109.2(4) . . ?
Cl2' C21 H21b 109.2(4) . . ?
N15 C23 Cl2 103.5(8) . . ?
H23a C23 Cl2 111.1(5) . . ?
H23a C23 N15 111.1(5) . . ?
H23b C23 Cl2 111.1(5) . . ?
H23b C23 N15 111.1(5) . . ?
H23b C23 H23a 109.0 . . ?
C21 Cl2' Cl2 91.9(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
Cl1 C12 N6 C7 -178.3(6) . . . . ?
Cl1 C12 N6 C11 65.6(7) . . . . ?
Cl1 C12 N6 C14 -58.5(7) . . . . ?
Cl2 C23 N15 C16 62.7(8) . . . . ?
Cl2 C23 N15 C20 -177.7(7) . . . . ?
Cl2 C23 N15 C21 -58.4(9) . . . . ?
O18 C19 C20 N15 -55.1(9) . . . . ?
O18 C17 C16 N15 59.6(9) . . . . ?
N6 C7 C8 O9 58.3(7) . . . . ?
N6 C11 C10 O9 -57.0(8) . . . . ?


_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 3.109
_oxdiff_exptl_absorpt_empirical_full_min 0.525
