# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_01
_database_code_depnum_ccdc_archive 'CCDC 2244643'
loop_
_audit_author_name
_audit_author_address
'Bohuslav Drahos'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2023-02-25 deposited with the CCDC.	2023-05-10 downloaded from the CCDC.
;
_audit_creation_date             2023-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br Cl3 Mn, C30 H44 Mn2 N6 O8, 3(H2 O)'
_chemical_formula_sum            'C30 H50 Br Cl3 Mn3 N6 O11'
_chemical_formula_weight         1021.84
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.7529(2)
_cell_length_b                   20.8862(4)
_cell_length_c                   18.2988(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4491.87(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9614
_cell_measurement_temperature    89.97(18)
_cell_measurement_theta_max      68.2150
_cell_measurement_theta_min      2.1153
_shelx_estimated_absorpt_T_max   0.373
_shelx_estimated_absorpt_T_min   0.197
_exptl_absorpt_coefficient_mu    9.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15874
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.345
_diffrn_reflns_theta_min         3.211
_diffrn_ambient_temperature      90.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     93.00 161.00   0.50    2.00    --   95.65  33.00  30.00  136
  2  ω    132.00 157.00   0.50    2.00    --   95.65  33.00-180.00   50
  3  ω     60.00 104.00   0.50    0.60    --   43.22  77.00-150.00   88
  4  ω     24.00  53.00   0.50    0.60    --   43.22  77.00-150.00   58
  5  ω    -72.00 -34.00   0.50    2.00    --  -94.09  68.00  30.00   76
  6  ω    -53.00 -28.00   0.50    2.00    --  -94.09  50.00 -60.00   50
  7  ω    -57.00 -31.00   0.50    2.00    --  -94.09  50.00 -90.00   52
  8  ω    -54.00 -28.00   0.50    2.00    --  -94.09  50.00-120.00   52
  9  ω    -94.00 -69.00   0.50    0.60    --  -41.66 157.00-158.00   50
 10  ω    -98.00 -73.00   0.50    0.60    --  -41.66 138.00-120.00   50
 11  ω    -63.00 -23.00   0.50    0.60    --  -41.66 138.00-120.00   80
 12  ω    -81.00 -32.00   0.50    0.60    --  -41.66 118.00  47.00   98
 13  ω    -17.00  19.00   0.50    0.60    --   43.22 -21.00 -60.00   72
 14  ω     30.00  79.00   0.50    2.00    --   95.65 -68.00 -90.00   98
 15  ω     39.00  64.00   0.50    2.00    --   95.65 -59.00 -60.00   50
 16  ω    -21.00  37.00   0.50    0.60    --   43.22 -32.00  60.00  116
 17  ω     52.00  85.00   0.50    0.60    --   43.22 157.00-158.00   66
 18  ω     64.00  90.00   0.50    0.60    --   43.22 138.00 -30.00   52
 19  ω     30.00  55.00   0.50    2.00    --   95.65 -50.00 -30.00   50
 20  ω     64.00 104.00   0.50    2.00    --   95.65-118.00 -38.00   80
 21  ω     57.00  83.00   0.50    0.60    --   43.22-157.00 166.00   52
 22  ω     57.00  82.00   0.50    2.00    --   95.65-157.00 166.00   50
 23  ω    -64.00 -31.00   0.50    2.00    --  -94.09 117.00-150.00   66
 24  ω   -108.00 -80.00   0.50    2.00    --  -94.09 117.00-150.00   56
 25  ω   -164.00 -77.00   0.50    2.00    --  -94.09 -17.00  30.00  174
 26  ω   -134.00 -88.00   0.50    2.00    --  -94.09-118.00 -38.00   92
 27  ω   -104.00 -70.00   0.50    0.60    --  -41.66 -43.00 120.00   68
 28  ω    -63.00 -31.00   0.50    0.60    --  -41.66 -43.00 120.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3923
_reflns_number_total             4181
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      15.580
_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)+(0.1071P)²+6.0213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cl2A-Mn2
 2.38 with sigma of 0.02
 Cl2-Mn2
 2.38 with sigma of 0.02
 Br1-Mn2 \\sim Br1A-Mn2
 with sigma of 0.02
 Cl2-Mn2 \\sim Cl2A-Mn2 \\sim Cl1_$1-Mn2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1A) = Uanis(Br1)
Uanis(Cl2) = Uanis(Cl2A)
4. Others
 Sof(Br1A)=Sof(Cl2A)=0.5*(1-FVAR(2))
 Sof(Br1)=Sof(Cl2)=0.5*FVAR(2)
 Fixed Sof: H6C(0.5) H6D(0.5)
5.a Free rotating group:
 O5(H5A,H5B), O6(H6C,H6D)
5.b Ternary CH refined with riding coordinates:
 N3(H3)
5.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C12(H12A,H12B), C10(H10A,H10B), C14(H14A,
 H14B), C6(H6A,H6B), C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3A)
;
_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
Br1 Br 0.3799(3) 0.7500 1.02199(10) 0.0186(5) Uani 0.549(3) 2 d DS T P A 1
Cl2 Cl 0.1856(9) 0.7500 0.8365(6) 0.0148(11) Uani 0.549(3) 2 d DS T P A 1
Mn1 Mn 0.47639(4) 0.49451(2) 0.76961(3) 0.01587(18) Uani 1 1 d . . . . .
Mn2 Mn 0.18220(7) 0.7500 0.97337(4) 0.0199(2) Uani 1 2 d DS T P . .
Cl1 Cl 0.08296(8) 0.84079(4) 1.01928(4) 0.0257(2) Uani 1 1 d . . . . .
O4 O 0.6405(2) 0.52804(13) 0.80159(13) 0.0227(5) Uani 1 1 d . . . . .
O3 O 0.3082(2) 0.48352(12) 0.72385(14) 0.0224(5) Uani 1 1 d . . . . .
O1 O 0.51900(19) 0.55166(11) 0.66379(12) 0.0189(5) Uani 1 1 d . . . . .
O2 O 0.5253(2) 0.42521(12) 0.67863(14) 0.0237(5) Uani 1 1 d . . . . .
O5 O 0.2497(2) 0.37128(12) 0.65233(14) 0.0250(5) Uani 1 1 d G . . . .
H5A H 0.2766 0.4053 0.6737 0.038 Uiso 1 1 d G U . . .
H5B H 0.2924 0.3664 0.6139 0.038 Uiso 1 1 d G U . . .
N2 N 0.3923(2) 0.59611(13) 0.78368(15) 0.0158(6) Uani 1 1 d . . . . .
O6 O 0.2470(4) 0.2500 0.7315(2) 0.0384(10) Uani 1 2 d GS T P . .
H6C H 0.2117 0.2794 0.7067 0.058 Uiso 0.5 1 d G U P . .
H6D H 0.2786 0.2258 0.6986 0.058 Uiso 0.5 1 d G U P . .
N1 N 0.4102(2) 0.50174(13) 0.88272(17) 0.0194(6) Uani 1 1 d . . . . .
N3 N 0.5019(3) 0.39640(14) 0.82403(17) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.5803 0.3966 0.8453 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2370(3) 0.52929(16) 0.72637(17) 0.0179(7) Uani 1 1 d . . . . .
C11 C 0.4555(3) 0.61054(16) 0.65636(18) 0.0198(7) Uani 1 1 d . . . . .
H11A H 0.3782 0.6017 0.6374 0.024 Uiso 1 1 calc R U . . .
H11B H 0.4945 0.6399 0.6221 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3857(3) 0.55939(18) 0.91084(19) 0.0203(7) Uani 1 1 d . . . . .
C13 C 0.4115(3) 0.61518(16) 0.86052(18) 0.0199(7) Uani 1 1 d . . . . .
H13A H 0.3618 0.6519 0.8730 0.024 Uiso 1 1 calc R U . . .
H13B H 0.4916 0.6287 0.8670 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4489(3) 0.64018(16) 0.73188(18) 0.0195(7) Uani 1 1 d . . . . .
H12A H 0.5267 0.6499 0.7495 0.023 Uiso 1 1 calc R U . . .
H12B H 0.4059 0.6809 0.7294 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3437(3) 0.5666(2) 0.9809(2) 0.0270(8) Uani 1 1 d . . . . .
H2 H 0.3252 0.6078 0.9996 0.032 Uiso 1 1 calc R U . . .
C10 C 0.5225(3) 0.51348(19) 0.5988(2) 0.0240(8) Uani 1 1 d . . . . .
H10A H 0.5630 0.5366 0.5593 0.029 Uiso 1 1 calc R U . . .
H10B H 0.4444 0.5036 0.5818 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3960(3) 0.44884(18) 0.9233(2) 0.0245(8) Uani 1 1 d . . . . .
C14 C 0.2696(3) 0.59024(17) 0.76786(18) 0.0192(7) Uani 1 1 d . . . . .
H14A H 0.2454 0.6278 0.7388 0.023 Uiso 1 1 calc R U . . .
H14B H 0.2273 0.5913 0.8146 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3555(3) 0.4528(2) 0.9946(2) 0.0289(9) Uani 1 1 d . . . . .
H4 H 0.3460 0.4152 1.0232 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4230(3) 0.38661(18) 0.8852(2) 0.0283(8) Uani 1 1 d . . . . .
H6A H 0.4573 0.3564 0.9206 0.034 Uiso 1 1 calc R U . . .
H6B H 0.3517 0.3673 0.8667 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5844(3) 0.45300(19) 0.6180(2) 0.0272(8) Uani 1 1 d . . . . .
H9A H 0.5846 0.4232 0.5759 0.033 Uiso 1 1 calc R U . . .
H9B H 0.6642 0.4626 0.6315 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5001(4) 0.34510(18) 0.7686(2) 0.0300(9) Uani 1 1 d . . . . .
H7A H 0.4207 0.3369 0.7531 0.036 Uiso 1 1 calc R U . . .
H7B H 0.5310 0.3051 0.7898 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5703(3) 0.36466(18) 0.7035(2) 0.0304(8) Uani 1 1 d . . . . .
H8A H 0.6513 0.3693 0.7175 0.036 Uiso 1 1 calc R U . . .
H8B H 0.5646 0.3321 0.6643 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3293(3) 0.5122(2) 1.0232(2) 0.0293(9) Uani 1 1 d . . . . .
H3A H 0.3015 0.5158 1.0717 0.035 Uiso 1 1 calc R U . . .
Br1A Br 0.1735(5) 0.7500 0.8406(4) 0.0186(5) Uani 0.451(3) 2 d DS T P A 2
Cl2A Cl 0.3907(8) 0.7441(3) 1.0086(4) 0.0148(11) Uani 0.2257(17) 1 d D . P A 2


_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 Mn2 2.488(3) . ?
Cl2 Mn2 2.505(11) . ?
Mn1 O4 2.134(2) . ?
Mn1 O3 2.159(2) . ?
Mn1 O1 2.329(2) . ?
Mn1 O2 2.280(2) . ?
Mn1 N2 2.355(3) . ?
Mn1 N1 2.216(3) . ?
Mn1 N3 2.298(3) . ?
Mn2 Cl1 2.3795(9) 7_575 ?
Mn2 Cl1 2.3795(9) . ?
Mn2 Br1A 2.431(7) . ?
Mn2 Cl2A 2.537(9) . ?
Mn2 Cl2A 2.537(9) 7_575 ?
O4 C15 1.244(4) 6_657 ?
O3 C15 1.272(4) . ?
O1 C11 1.445(4) . ?
O1 C10 1.433(4) . ?
O2 C9 1.432(5) . ?
O2 C8 1.445(4) . ?
O5 H5A 0.8705 . ?
O5 H5B 0.8702 . ?
N2 C13 1.479(4) . ?
N2 C12 1.480(4) . ?
N2 C14 1.476(4) . ?
O6 H6C 0.8689 . ?
O6 H6D 0.8690 . ?
N1 C1 1.341(5) . ?
N1 C5 1.341(5) . ?
N3 H3 1.0000 . ?
N3 C6 1.467(5) . ?
N3 C7 1.476(5) . ?
C15 O4 1.244(4) 6_557 ?
C15 C14 1.531(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(5) . ?
C1 C13 1.516(5) . ?
C1 C2 1.382(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.384(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.500(6) . ?
C5 C4 1.392(5) . ?
C5 C6 1.509(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.382(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.506(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 H3A 0.9500 . ?
Cl2A Cl2A 0.246(13) 7_575 ?

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
O4 Mn1 O3 165.66(10) . . ?
O4 Mn1 O1 82.26(9) . . ?
O4 Mn1 O2 100.43(9) . . ?
O4 Mn1 N2 93.07(10) . . ?
O4 Mn1 N1 92.22(10) . . ?
O4 Mn1 N3 93.20(10) . . ?
O3 Mn1 O1 85.92(9) . . ?
O3 Mn1 O2 83.10(9) . . ?
O3 Mn1 N2 75.76(9) . . ?
O3 Mn1 N1 92.77(10) . . ?
O3 Mn1 N3 101.12(11) . . ?
O1 Mn1 N2 73.70(9) . . ?
O2 Mn1 O1 70.37(9) . . ?
O2 Mn1 N2 139.26(9) . . ?
O2 Mn1 N3 73.59(10) . . ?
N1 Mn1 O1 144.78(10) . . ?
N1 Mn1 O2 144.47(10) . . ?
N1 Mn1 N2 71.90(10) . . ?
N1 Mn1 N3 72.66(11) . . ?
N3 Mn1 O1 142.11(10) . . ?
N3 Mn1 N2 144.19(11) . . ?
Br1 Mn2 Cl2 110.0(2) . . ?
Cl1 Mn2 Br1 109.36(4) . . ?
Cl1 Mn2 Br1 109.36(4) 7_575 . ?
Cl1 Mn2 Cl2 111.14(12) 7_575 . ?
Cl1 Mn2 Cl2 111.14(12) . . ?
Cl1 Mn2 Cl1 105.68(6) 7_575 . ?
Cl1 Mn2 Br1A 109.40(8) 7_575 . ?
Cl1 Mn2 Br1A 109.40(8) . . ?
Cl1 Mn2 Cl2A 114.98(17) 7_575 7_575 ?
Cl1 Mn2 Cl2A 110.18(14) . 7_575 ?
Cl1 Mn2 Cl2A 110.18(14) 7_575 . ?
Cl1 Mn2 Cl2A 114.98(17) . . ?
Br1A Mn2 Cl2A 107.14(19) . . ?
Br1A Mn2 Cl2A 107.13(19) . 7_575 ?
Cl2A Mn2 Cl2A 5.6(3) 7_575 . ?
C15 O4 Mn1 135.9(2) 6_657 . ?
C15 O3 Mn1 120.6(2) . . ?
C11 O1 Mn1 113.79(18) . . ?
C10 O1 Mn1 114.3(2) . . ?
C10 O1 C11 114.2(3) . . ?
C9 O2 Mn1 115.5(2) . . ?
C9 O2 C8 114.9(3) . . ?
C8 O2 Mn1 114.7(2) . . ?
H5A O5 H5B 104.5 . . ?
C13 N2 Mn1 106.42(19) . . ?
C13 N2 C12 111.9(3) . . ?
C12 N2 Mn1 107.6(2) . . ?
C14 N2 Mn1 108.3(2) . . ?
C14 N2 C13 111.0(3) . . ?
C14 N2 C12 111.4(3) . . ?
H6C O6 H6D 104.6 . . ?
C1 N1 Mn1 119.7(2) . . ?
C1 N1 C5 120.0(3) . . ?
C5 N1 Mn1 120.3(2) . . ?
Mn1 N3 H3 106.6 . . ?
C6 N3 Mn1 111.8(2) . . ?
C6 N3 H3 106.6 . . ?
C6 N3 C7 114.4(3) . . ?
C7 N3 Mn1 110.3(2) . . ?
C7 N3 H3 106.6 . . ?
O4 C15 O3 124.7(3) 6_557 . ?
O4 C15 C14 116.7(3) 6_557 . ?
O3 C15 C14 118.5(3) . . ?
O1 C11 H11A 110.4 . . ?
O1 C11 H11B 110.4 . . ?
O1 C11 C12 106.7(3) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
N1 C1 C13 114.5(3) . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 C13 123.4(3) . . ?
N2 C13 C1 109.9(3) . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C1 C13 H13A 109.7 . . ?
C1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N2 C12 C11 110.7(3) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
O1 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
O1 C10 C9 106.7(3) . . ?
H10A C10 H10B 108.6 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.8(3) . . ?
N2 C14 C15 114.3(3) . . ?
N2 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.5 . . ?
N3 C6 C5 111.4(3) . . ?
N3 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O2 C9 C10 106.7(3) . . ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
C10 C9 H9A 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N3 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
N3 C7 C8 109.8(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
O2 C8 C7 106.6(3) . . ?
O2 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.0 . . ?
Cl2A Cl2A Mn2 87.21(14) 7_575 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O3 0.87 1.91 2.771(4) 169.9 .
O5 H5B Cl1 0.87 2.33 3.194(3) 171.9 8_655
O6 H6C O5 0.87 2.21 2.918(3) 138.9 .
O6 H6D O5 0.87 2.22 2.918(3) 136.8 7_565
N3 H3 O5 1.00 2.06 2.991(4) 153.7 6_657

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 O3 C15 O4 176.5(2) . . . 6_557 ?
Mn1 O3 C15 C14 -4.8(4) . . . . ?
Mn1 O1 C11 C12 39.5(3) . . . . ?
Mn1 O1 C10 C9 -42.7(3) . . . . ?
Mn1 O2 C9 C10 -45.2(3) . . . . ?
Mn1 O2 C8 C7 40.4(3) . . . . ?
Mn1 N2 C13 C1 -45.0(3) . . . . ?
Mn1 N2 C12 C11 48.1(3) . . . . ?
Mn1 N2 C14 C15 -17.1(3) . . . . ?
Mn1 N1 C1 C13 -2.3(4) . . . . ?
Mn1 N1 C1 C2 179.7(3) . . . . ?
Mn1 N1 C5 C4 179.4(2) . . . . ?
Mn1 N1 C5 C6 -2.5(4) . . . . ?
Mn1 N3 C6 C5 -32.2(4) . . . . ?
Mn1 N3 C7 C8 44.4(4) . . . . ?
O4 C15 C14 N2 -165.4(3) 6_557 . . . ?
O3 C15 C14 N2 15.8(4) . . . . ?
O1 C11 C12 N2 -59.2(3) . . . . ?
O1 C10 C9 O2 55.9(3) . . . . ?
N1 C1 C13 N2 33.4(4) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
N1 C5 C4 C3 0.4(5) . . . . ?
N1 C5 C6 N3 23.5(4) . . . . ?
N3 C7 C8 O2 -55.5(4) . . . . ?
C11 O1 C10 C9 -176.3(3) . . . . ?
C1 N1 C5 C4 0.1(5) . . . . ?
C1 N1 C5 C6 178.3(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C13 N2 C12 C11 164.7(3) . . . . ?
C13 N2 C14 C15 -133.6(3) . . . . ?
C13 C1 C2 C3 -176.5(3) . . . . ?
C12 N2 C13 C1 -162.2(3) . . . . ?
C12 N2 C14 C15 101.0(3) . . . . ?
C2 C1 C13 N2 -148.6(3) . . . . ?
C10 O1 C11 C12 173.3(3) . . . . ?
C5 N1 C1 C13 177.0(3) . . . . ?
C5 N1 C1 C2 -1.1(5) . . . . ?
C5 C4 C3 C2 -0.1(6) . . . . ?
C14 N2 C13 C1 72.6(3) . . . . ?
C14 N2 C12 C11 -70.4(3) . . . . ?
C4 C5 C6 N3 -158.5(3) . . . . ?
C6 N3 C7 C8 171.5(3) . . . . ?
C6 C5 C4 C3 -177.5(3) . . . . ?
C9 O2 C8 C7 177.8(3) . . . . ?
C7 N3 C6 C5 -158.5(3) . . . . ?
C8 O2 C9 C10 177.8(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.230 0.250 0.460 169.5 30.7 '3 H2O'
2 0.270 0.250 0.040 169.5 30.7 '3 H2O'
3 0.230 0.750 0.540 169.5 30.7 '3 H2O'
4 -0.270 0.750 0.960 169.5 30.7 '3 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
