# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mn
_database_code_depnum_ccdc_archive 'CCDC 2336009'
loop_
_audit_author_name
_audit_author_address
Satoshi
;Department of Chemistry, Fukuoka University, Fukuoka, Japan
Japan
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H25 Cl4 Mn2 N3 O11'
_chemical_formula_sum            'C25 H25 Cl4 Mn2 N3 O11'
_chemical_formula_weight         795.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   38.740(4)
_cell_length_b                   38.740(4)
_cell_length_c                   8.7118(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13075(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    130

_cell_measurement_reflns_used    48786

_cell_measurement_theta_min      3.01

_cell_measurement_theta_max      27.54


_exptl_crystal_description       block

_exptl_crystal_colour            colorless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_F_000             6432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150

_exptl_crystal_size_mid          0.150

_exptl_crystal_size_min          0.100

_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.412

_exptl_absorpt_correction_T_max  0.891

_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'

_diffrn_measurement_method       ω

_diffrn_detector_area_resol_mean 5.000

_diffrn_reflns_number            79514
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5988
_reflns_number_gt                5088
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
;
    ENTER TEXT OF LETTER
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+37.9027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5988
_refine_ls_number_parameters     432
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_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
Mn1 Mn 0.61113(2) 0.36090(2) 0.83504(6) 0.02541(13) Uani 1 1 d . . . . .
Mn2 Mn 0.37346(2) 0.39001(2) 0.52329(6) 0.03211(14) Uani 1 1 d . . . . .
Cl1 Cl 0.71625(3) 0.43168(3) 0.69001(14) 0.0606(3) Uani 1 1 d . . . . .
Cl2 Cl 0.79815(3) 0.30762(3) 0.96071(15) 0.0599(3) Uani 1 1 d . . . . .
Cl3 Cl 0.53673(2) 0.30616(2) 0.43262(13) 0.0501(3) Uani 1 1 d . . . . .
Cl4 Cl 0.49312(3) 0.44252(3) 0.75481(14) 0.0581(3) Uani 1 1 d . . . . .
O1 O 0.66380(6) 0.37568(6) 0.8214(3) 0.0342(5) Uani 1 1 d . . . . .
O2 O 0.68156(6) 0.38298(8) 1.0640(3) 0.0492(7) Uani 1 1 d . . . . .
O3 O 0.82894(6) 0.35201(6) 0.5622(3) 0.0357(6) Uani 1 1 d . . . . .
O4 O 0.85164(5) 0.35723(6) 0.7934(3) 0.0310(5) Uani 1 1 d . . . . .
O5 O 0.60732(6) 0.35564(6) 0.5951(3) 0.0320(5) Uani 1 1 d . . . . .
O6 O 0.59425(6) 0.37576(8) 0.3631(3) 0.0542(8) Uani 1 1 d . . . . .
O7 O 0.42165(7) 0.37379(10) 0.6147(4) 0.0796(11) Uani 1 1 d . . . . .
O8 O 0.43999(7) 0.37965(7) 0.8526(4) 0.0499(7) Uani 1 1 d . . . . .
O9 O 0.55983(6) 0.34414(6) 0.8964(3) 0.0346(6) Uani 1 1 d . . . . .
O10A O 0.4040(5) 0.4251(4) 0.407(2) 0.079(4) Uani 0.63(3) 1 d . U P A 1
O10B O 0.3973(5) 0.4336(5) 0.385(3) 0.039(3) Uani 0.37(3) 1 d . U P A 2
O11 O 0.32447(8) 0.40656(7) 0.4290(3) 0.0568(8) Uani 1 1 d . U . . .
N1 N 0.51106(7) 0.34629(7) 1.0394(3) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.44108(9) 0.45443(9) 0.2491(4) 0.0506(9) Uani 1 1 d . U . . .
N3 N 0.27489(10) 0.40732(12) 0.2980(5) 0.0680(11) Uani 1 1 d . U . . .
C1 C 0.72308(8) 0.37521(8) 0.8723(4) 0.0275(7) Uani 1 1 d . . . . .
C2 C 0.73853(8) 0.39602(9) 0.7628(4) 0.0331(8) Uani 1 1 d . . . . .
C3 C 0.77161(8) 0.38968(9) 0.7106(4) 0.0331(8) Uani 1 1 d . . . . .
H3 H 0.781465 0.404148 0.634246 0.040 Uiso 1 1 calc R U . . .
C4 C 0.79036(8) 0.36247(8) 0.7689(4) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.77564(9) 0.34228(9) 0.8828(4) 0.0346(8) Uani 1 1 d . . . . .
C6 C 0.74255(8) 0.34871(9) 0.9341(4) 0.0338(8) Uani 1 1 d . . . . .
H6 H 0.733011 0.334715 1.012957 0.041 Uiso 1 1 calc R U . . .
C7 C 0.68621(9) 0.37889(9) 0.9237(4) 0.0313(8) Uani 1 1 d . . . . .
C8 C 0.82589(8) 0.35635(8) 0.7026(4) 0.0303(8) Uani 1 1 d . . . . .
C9 C 0.54922(8) 0.37059(9) 0.5442(4) 0.0312(8) Uani 1 1 d . . . . .
C10 C 0.52535(9) 0.34430(9) 0.5254(4) 0.0343(8) Uani 1 1 d . . . . .
C11 C 0.49181(9) 0.34756(9) 0.5783(4) 0.0360(8) Uani 1 1 d . . . . .
H11 H 0.475856 0.329250 0.563247 0.043 Uiso 1 1 calc R U . . .
C12 C 0.48138(8) 0.37724(9) 0.6529(4) 0.0331(8) Uani 1 1 d . . . . .
C13 C 0.50509(9) 0.40381(9) 0.6678(4) 0.0352(8) Uani 1 1 d . . . . .
C14 C 0.53848(9) 0.40087(9) 0.6138(4) 0.0354(8) Uani 1 1 d . . . . .
H14 H 0.554086 0.419632 0.624487 0.042 Uiso 1 1 calc R U . . .
C15 C 0.58673(9) 0.36672(9) 0.4962(4) 0.0326(8) Uani 1 1 d . . . . .
C16 C 0.44468(9) 0.37805(10) 0.7123(5) 0.0444(10) Uani 1 1 d . . . . .
C17 C 0.54149(8) 0.35767(9) 0.9973(4) 0.0343(8) Uani 1 1 d . . . . .
H17 H 0.550173 0.377668 1.047209 0.041 Uiso 1 1 calc R U . . .
C18 C 0.49620(9) 0.31517(9) 0.9715(5) 0.0431(9) Uani 1 1 d . . . . .
H18A H 0.509344 0.308813 0.879626 0.052 Uiso 1 1 calc R U . . .
H18B H 0.472112 0.319566 0.943229 0.052 Uiso 1 1 calc R U . . .
H18C H 0.497177 0.296253 1.046052 0.052 Uiso 1 1 calc R U . . .
C19 C 0.49070(9) 0.36432(10) 1.1551(5) 0.0449(9) Uani 1 1 d . . . . .
H19A H 0.504096 0.383674 1.196285 0.054 Uiso 1 1 calc R U . . .
H19B H 0.484893 0.348345 1.238360 0.054 Uiso 1 1 calc R U . . .
H19C H 0.469422 0.373070 1.108273 0.054 Uiso 1 1 calc R U . . .
C20 C 0.41612(11) 0.43209(10) 0.2748(5) 0.0456(10) Uani 1 1 d . U . . .
H20 H 0.406504 0.420399 0.189006 0.055 Uiso 1 1 calc R U . A 1
C21A C 0.4609(5) 0.4706(5) 0.3751(13) 0.076(4) Uani 0.63(3) 1 d . U P A 1
H21A H 0.450008 0.465135 0.473598 0.091 Uiso 0.63(3) 1 calc R U P A 1
H21B H 0.461250 0.495726 0.360731 0.091 Uiso 0.63(3) 1 calc R U P A 1
H21C H 0.484610 0.461795 0.374365 0.091 Uiso 0.63(3) 1 calc R U P A 1
C21B C 0.4417(9) 0.4860(7) 0.352(2) 0.076(8) Uani 0.37(3) 1 d . U P A 2
H21D H 0.424437 0.483440 0.433334 0.091 Uiso 0.37(3) 1 calc R U P A 2
H21E H 0.436393 0.506622 0.290889 0.091 Uiso 0.37(3) 1 calc R U P A 2
H21F H 0.464654 0.488486 0.397879 0.091 Uiso 0.37(3) 1 calc R U P A 2
C22 C 0.45702(11) 0.45774(12) 0.1006(5) 0.0555(11) Uani 1 1 d . U . . .
H22A H 0.481563 0.451857 0.108397 0.067 Uiso 1 1 calc R U . . .
H22B H 0.454623 0.481563 0.064319 0.067 Uiso 1 1 calc R U . . .
H22C H 0.445733 0.442056 0.028030 0.067 Uiso 1 1 calc R U . . .
C23 C 0.30609(13) 0.39535(13) 0.3303(6) 0.0628(12) Uani 1 1 d . U . . .
H23 H 0.314474 0.376553 0.271003 0.075 Uiso 1 1 calc R U . . .
C24 C 0.25366(14) 0.3922(2) 0.1833(6) 0.108(2) Uani 1 1 d . U . . .
H24A H 0.247689 0.409679 0.106419 0.130 Uiso 1 1 calc R U . . .
H24B H 0.232514 0.383305 0.230661 0.130 Uiso 1 1 calc R U . . .
H24C H 0.266142 0.373237 0.133819 0.130 Uiso 1 1 calc R U . . .
C25 C 0.26136(14) 0.43609(14) 0.3811(6) 0.0813(16) Uani 1 1 d . U . . .
H25A H 0.261634 0.456618 0.315356 0.098 Uiso 1 1 calc R U . . .
H25B H 0.275566 0.440265 0.472256 0.098 Uiso 1 1 calc R U . . .
H25C H 0.237586 0.431117 0.412560 0.098 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
Mn1 O5 2.105(2) . ?
Mn1 O1 2.122(2) . ?
Mn1 O9 2.158(2) . ?
Mn1 O8 2.167(3) 11_667 ?
Mn1 O4 2.329(2) 4_565 ?
Mn1 O3 2.366(2) 4_565 ?
Mn2 O10A 2.067(15) . ?
Mn2 O7 2.125(3) . ?
Mn2 O6 2.134(3) 12_656 ?
Mn2 O2 2.159(2) 12_657 ?
Mn2 O11 2.165(3) . ?
Mn2 O4 2.209(2) 14_456 ?
Mn2 O10B 2.27(2) . ?
Cl1 C2 1.748(3) . ?
Cl2 C5 1.739(3) . ?
Cl3 C10 1.741(4) . ?
Cl4 C13 1.743(4) . ?
O1 C7 1.250(4) . ?
O2 C7 1.246(4) . ?
O3 C8 1.240(4) . ?
O4 C8 1.274(4) . ?
O5 C15 1.250(4) . ?
O6 C15 1.246(4) . ?
O7 C16 1.243(5) . ?
O8 C16 1.237(5) . ?
O9 C17 1.246(4) . ?
O10A C20 1.274(17) . ?
O10B C20 1.21(3) . ?
O11 C23 1.198(5) . ?
N1 C17 1.311(4) . ?
N1 C19 1.458(4) . ?
N1 C18 1.461(4) . ?
N2 C20 1.317(5) . ?
N2 C22 1.439(5) . ?
N2 C21A 1.479(10) . ?
N2 C21B 1.517(18) . ?
N3 C23 1.325(6) . ?
N3 C24 1.420(7) . ?
N3 C25 1.428(6) . ?
C1 C6 1.383(5) . ?
C1 C2 1.385(5) . ?
C1 C7 1.503(4) . ?
C2 C3 1.382(5) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C8 1.511(4) . ?
C5 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C9 C14 1.385(5) . ?
C9 C10 1.385(5) . ?
C9 C15 1.520(4) . ?
C10 C11 1.385(5) . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 C16 1.513(5) . ?
C13 C14 1.381(5) . ?
C14 H14 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O5 Mn1 O1 92.19(9) . . ?
O5 Mn1 O9 98.74(9) . . ?
O1 Mn1 O9 168.61(9) . . ?
O5 Mn1 O8 100.59(11) . 11_667 ?
O1 Mn1 O8 86.63(9) . 11_667 ?
O9 Mn1 O8 88.22(9) . 11_667 ?
O5 Mn1 O4 146.06(9) . 4_565 ?
O1 Mn1 O4 86.44(8) . 4_565 ?
O9 Mn1 O4 86.26(8) . 4_565 ?
O8 Mn1 O4 113.15(10) 11_667 4_565 ?
O5 Mn1 O3 90.09(9) . 4_565 ?
O1 Mn1 O3 82.71(9) . 4_565 ?
O9 Mn1 O3 100.36(9) . 4_565 ?
O8 Mn1 O3 165.20(10) 11_667 4_565 ?
O4 Mn1 O3 56.08(8) 4_565 4_565 ?
O10A Mn2 O7 82.8(6) . . ?
O10A Mn2 O6 105.4(5) . 12_656 ?
O7 Mn2 O6 87.17(13) . 12_656 ?
O10A Mn2 O2 84.1(5) . 12_657 ?
O7 Mn2 O2 94.34(13) . 12_657 ?
O6 Mn2 O2 170.49(11) 12_656 12_657 ?
O10A Mn2 O11 97.0(6) . . ?
O7 Mn2 O11 179.71(15) . . ?
O6 Mn2 O11 92.70(12) 12_656 . ?
O2 Mn2 O11 85.82(11) 12_657 . ?
O10A Mn2 O4 162.0(5) . 14_456 ?
O7 Mn2 O4 83.99(12) . 14_456 ?
O6 Mn2 O4 86.01(9) 12_656 14_456 ?
O2 Mn2 O4 84.82(9) 12_657 14_456 ?
O11 Mn2 O4 96.27(10) . 14_456 ?
O7 Mn2 O10B 93.6(5) . . ?
O6 Mn2 O10B 108.4(7) 12_656 . ?
O2 Mn2 O10B 80.9(7) 12_657 . ?
O11 Mn2 O10B 86.2(5) . . ?
O4 Mn2 O10B 165.3(7) 14_456 . ?
C7 O1 Mn1 130.9(2) . . ?
C7 O2 Mn2 137.5(2) . 11_667 ?
C8 O3 Mn1 89.47(19) . 7_544 ?
C8 O4 Mn2 139.8(2) . 14_556 ?
C8 O4 Mn1 90.3(2) . 7_544 ?
Mn2 O4 Mn1 106.73(9) 14_556 7_544 ?
C15 O5 Mn1 134.1(2) . . ?
C15 O6 Mn2 135.8(2) . 11_666 ?
C16 O7 Mn2 147.9(3) . . ?
C16 O8 Mn1 111.4(3) . 12_657 ?
C17 O9 Mn1 125.0(2) . . ?
C20 O10A Mn2 142.4(12) . . ?
C20 O10B Mn2 129.1(14) . . ?
C23 O11 Mn2 133.3(3) . . ?
C17 N1 C19 121.3(3) . . ?
C17 N1 C18 121.2(3) . . ?
C19 N1 C18 117.5(3) . . ?
C20 N2 C22 121.8(4) . . ?
C20 N2 C21A 122.3(5) . . ?
C22 N2 C21A 114.0(5) . . ?
C20 N2 C21B 116.2(9) . . ?
C22 N2 C21B 116.9(7) . . ?
C23 N3 C24 122.2(5) . . ?
C23 N3 C25 120.0(5) . . ?
C24 N3 C25 117.7(4) . . ?
C6 C1 C2 117.7(3) . . ?
C6 C1 C7 118.2(3) . . ?
C2 C1 C7 124.1(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 Cl1 118.6(3) . . ?
C1 C2 Cl1 119.8(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C8 117.3(3) . . ?
C5 C4 C8 124.0(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 Cl2 118.6(3) . . ?
C4 C5 Cl2 120.6(3) . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O2 C7 O1 127.7(3) . . ?
O2 C7 C1 116.2(3) . . ?
O1 C7 C1 116.0(3) . . ?
O3 C8 O4 122.8(3) . . ?
O3 C8 C4 119.0(3) . . ?
O4 C8 C4 118.1(3) . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C15 119.4(3) . . ?
C10 C9 C15 122.2(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 Cl3 118.0(3) . . ?
C9 C10 Cl3 120.7(3) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C16 116.9(3) . . ?
C13 C12 C16 125.1(3) . . ?
C14 C13 C12 121.8(3) . . ?
C14 C13 Cl4 117.9(3) . . ?
C12 C13 Cl4 120.2(3) . . ?
C13 C14 C9 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O6 C15 O5 126.1(3) . . ?
O6 C15 C9 116.9(3) . . ?
O5 C15 C9 117.0(3) . . ?
O8 C16 O7 125.2(4) . . ?
O8 C16 C12 118.5(4) . . ?
O7 C16 C12 115.9(4) . . ?
O9 C17 N1 124.7(3) . . ?
O9 C17 H17 117.7 . . ?
N1 C17 H17 117.7 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10B C20 N2 123.2(11) . . ?
O10A C20 N2 124.3(8) . . ?
O10A C20 H20 117.9 . . ?
N2 C20 H20 117.9 . . ?
N2 C21A H21A 109.5 . . ?
N2 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
N2 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N2 C21B H21D 109.5 . . ?
N2 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
N2 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C23 N3 124.6(5) . . ?
O11 C23 H23 117.7 . . ?
N3 C23 H23 117.7 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
C6 C1 C2 C3 3.2(5) . . . . ?
C7 C1 C2 C3 -174.5(3) . . . . ?
C6 C1 C2 Cl1 -175.7(3) . . . . ?
C7 C1 C2 Cl1 6.6(5) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
Cl1 C2 C3 C4 177.9(3) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C2 C3 C4 C8 177.9(3) . . . . ?
C3 C4 C5 C6 1.7(5) . . . . ?
C8 C4 C5 C6 -177.7(3) . . . . ?
C3 C4 C5 Cl2 -179.9(3) . . . . ?
C8 C4 C5 Cl2 0.6(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
Cl2 C5 C6 C1 -177.8(3) . . . . ?
C2 C1 C6 C5 -3.0(5) . . . . ?
C7 C1 C6 C5 174.8(3) . . . . ?
Mn2 O2 C7 O1 16.6(6) 11_667 . . . ?
Mn2 O2 C7 C1 -159.3(3) 11_667 . . . ?
Mn1 O1 C7 O2 -20.6(6) . . . . ?
Mn1 O1 C7 C1 155.3(2) . . . . ?
C6 C1 C7 O2 58.2(4) . . . . ?
C2 C1 C7 O2 -124.2(4) . . . . ?
C6 C1 C7 O1 -118.3(4) . . . . ?
C2 C1 C7 O1 59.4(5) . . . . ?
Mn1 O3 C8 O4 -11.8(3) 7_544 . . . ?
Mn1 O3 C8 C4 165.4(3) 7_544 . . . ?
Mn2 O4 C8 O3 128.9(3) 14_556 . . . ?
Mn1 O4 C8 O3 12.0(3) 7_544 . . . ?
Mn2 O4 C8 C4 -48.3(5) 14_556 . . . ?
Mn1 O4 C8 C4 -165.2(3) 7_544 . . . ?
C3 C4 C8 O3 -56.2(4) . . . . ?
C5 C4 C8 O3 123.2(4) . . . . ?
C3 C4 C8 O4 121.1(3) . . . . ?
C5 C4 C8 O4 -59.4(4) . . . . ?
C14 C9 C10 C11 -1.8(5) . . . . ?
C15 C9 C10 C11 176.0(3) . . . . ?
C14 C9 C10 Cl3 177.7(3) . . . . ?
C15 C9 C10 Cl3 -4.5(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
Cl3 C10 C11 C12 179.9(3) . . . . ?
C10 C11 C12 C13 2.2(5) . . . . ?
C10 C11 C12 C16 -177.7(3) . . . . ?
C11 C12 C13 C14 -1.5(5) . . . . ?
C16 C12 C13 C14 178.4(4) . . . . ?
C11 C12 C13 Cl4 177.8(3) . . . . ?
C16 C12 C13 Cl4 -2.3(5) . . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
Cl4 C13 C14 C9 179.9(3) . . . . ?
C10 C9 C14 C13 2.5(5) . . . . ?
C15 C9 C14 C13 -175.4(3) . . . . ?
Mn2 O6 C15 O5 3.0(6) 11_666 . . . ?
Mn2 O6 C15 C9 -179.1(3) 11_666 . . . ?
Mn1 O5 C15 O6 144.2(3) . . . . ?
Mn1 O5 C15 C9 -33.8(5) . . . . ?
C14 C9 C15 O6 -91.3(4) . . . . ?
C10 C9 C15 O6 90.9(4) . . . . ?
C14 C9 C15 O5 86.9(4) . . . . ?
C10 C9 C15 O5 -90.9(4) . . . . ?
Mn1 O8 C16 O7 14.7(5) 12_657 . . . ?
Mn1 O8 C16 C12 -158.2(3) 12_657 . . . ?
Mn2 O7 C16 O8 52.7(8) . . . . ?
Mn2 O7 C16 C12 -134.2(5) . . . . ?
C11 C12 C16 O8 115.2(4) . . . . ?
C13 C12 C16 O8 -64.7(5) . . . . ?
C11 C12 C16 O7 -58.4(5) . . . . ?
C13 C12 C16 O7 121.7(4) . . . . ?
Mn1 O9 C17 N1 -176.3(2) . . . . ?
C19 N1 C17 O9 -177.9(3) . . . . ?
C18 N1 C17 O9 1.7(5) . . . . ?
Mn2 O10B C20 N2 -144.9(11) . . . . ?
Mn2 O10A C20 N2 -166.4(16) . . . . ?
C22 N2 C20 O10B -163.2(12) . . . . ?
C21B N2 C20 O10B -9.4(17) . . . . ?
C22 N2 C20 O10A 171.1(12) . . . . ?
C21A N2 C20 O10A 8.1(11) . . . . ?
Mn2 O11 C23 N3 173.0(3) . . . . ?
C24 N3 C23 O11 -177.6(5) . . . . ?
C25 N3 C23 O11 1.5(7) . . . . ?

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
_geom_hbond_publ_flag
C11 H11 Cl3 0.95 2.97 3.765(4) 141.7 12_656 yes
C14 H14 O3 0.95 2.47 3.107(4) 124.0 4_565 yes
C17 H17 O4 0.95 2.35 3.022(4) 127.2 4_565 yes
C19 H19B Cl3 0.98 2.95 3.785(4) 143.9 12_657 yes
C19 H19C O8 0.98 2.51 3.340(5) 141.7 . yes
C20 H20^a O1 0.95 2.60 3.496(5) 157.1 12_656 yes
C20 H20^a O5 0.95 2.51 3.192(4) 129.2 12_656 yes
C24 H24A Cl1 0.98 2.98 3.875(6) 152.5 14_455 yes

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.060


_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  ?
_chemical_absolute_configuration ?
