# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1539465'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C30 H18 Cl6 Mn6 N12 O12), 1(O)'
_chemical_formula_sum            'C15 H11 Cl3 Mn3 N6 O7'
_chemical_formula_weight         658.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   15.466(2)
_cell_length_b                   15.466(2)
_cell_length_c                   7.0105(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1452.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11396
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.6
_cell_measurement_temperature    293(2)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.140
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            1221
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.280
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                877
_reflns_number_total             1221
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+6.9173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1735
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9961(11) 0.0039(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 0.37797(8) 0.5000 0.0355(4) Uani 1 2 d S T P . .
Cl1 Cl 0.93547(17) 0.46773(8) 0.2883(3) 0.0423(6) Uani 1 2 d S T P . .
N1 N 1.1295(4) 0.4140(4) 0.2999(6) 0.0384(12) Uani 1 1 d . . . . .
O1 O 0.9057(3) 0.2388(3) 0.3490(6) 0.0474(11) Uani 1 1 d . . . . .
C1 C 0.8246(3) 0.1754(3) 0.4221(11) 0.0367(19) Uani 1 2 d S T P . .
C2 C 1.1980(3) 0.3960(6) 0.3806(11) 0.0351(18) Uani 1 2 d S T P . .
C4 C 1.2374(4) 0.4748(9) 0.0318(12) 0.057(3) Uani 1 2 d S T P . .
H4 H 1.2519 0.5037 -0.0888 0.068 Uiso 1 2 calc RS T P . .
C3 C 1.1499(5) 0.4525(5) 0.1246(8) 0.0477(16) Uani 1 1 d . . . . .
H3 H 1.1038 0.4647 0.0630 0.057 Uiso 1 1 calc R . . . .
O1W O 1.3333 0.6667 0.529(6) 0.249(16) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.5519(17) . ?
Mn1 Cl1 2.5519(17) 7_766 ?
Mn1 N1 2.275(5) 6_766 ?
Mn1 N1 2.275(5) . ?
Mn1 O1 2.177(4) 6_766 ?
Mn1 O1 2.177(4) . ?
Cl1 Mn1 2.5520(17) 7_766 ?
N1 C2 1.347(6) . ?
N1 C3 1.333(7) . ?
O1 C1 1.252(5) . ?
C1 O1 1.252(5) 10_665 ?
C1 C2 1.510(12) 9_546 ?
C2 N1 1.346(6) 11_755 ?
C2 C1 1.510(12) 8_666 ?
C4 H4 0.9300 . ?
C4 C3 1.381(8) 11_755 ?
C4 C3 1.381(8) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 Cl1 84.61(8) 7_766 . ?
N1 Mn1 Cl1 92.53(13) . . ?
N1 Mn1 Cl1 104.17(13) 6_766 . ?
N1 Mn1 Cl1 92.53(13) 6_766 7_766 ?
N1 Mn1 Cl1 104.17(13) . 7_766 ?
N1 Mn1 N1 157.5(3) 6_766 . ?
O1 Mn1 Cl1 164.26(12) . 7_766 ?
O1 Mn1 Cl1 90.22(12) . . ?
O1 Mn1 Cl1 164.27(12) 6_766 . ?
O1 Mn1 Cl1 90.22(12) 6_766 7_766 ?
O1 Mn1 N1 74.31(16) . 6_766 ?
O1 Mn1 N1 90.87(16) . . ?
O1 Mn1 N1 74.31(16) 6_766 . ?
O1 Mn1 N1 90.87(16) 6_766 6_766 ?
O1 Mn1 O1 98.4(2) . 6_766 ?
Mn1 Cl1 Mn1 95.39(8) 7_766 . ?
C2 N1 Mn1 112.2(4) . . ?
C3 N1 Mn1 131.3(4) . . ?
C3 N1 C2 116.4(5) . . ?
C1 O1 Mn1 119.3(4) . . ?
O1 C1 O1 126.4(8) . 10_665 ?
O1 C1 C2 116.8(4) 10_665 9_546 ?
O1 C1 C2 116.8(4) . 9_546 ?
N1 C2 N1 125.7(7) 11_755 . ?
N1 C2 C1 117.2(4) 11_755 8_666 ?
N1 C2 C1 117.2(4) . 8_666 ?
C3 C4 H4 121.2 . . ?
C3 C4 H4 121.2 11_755 . ?
C3 C4 C3 117.5(8) 11_755 . ?
N1 C3 C4 122.0(6) . . ?
N1 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?

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 N1 C2 N1 -177.1(6) . . . 11_755 ?
Mn1 N1 C2 C1 3.5(8) . . . 8_666 ?
Mn1 N1 C3 C4 175.6(6) . . . . ?
Mn1 O1 C1 O1 176.9(5) . . . 10_665 ?
Mn1 O1 C1 C2 -4.3(9) . . . 9_546 ?
C2 N1 C3 C4 -1.3(11) . . . . ?
C3 N1 C2 N1 0.4(12) . . . 11_755 ?
C3 N1 C2 C1 -179.0(6) . . . 8_666 ?
C3 C4 C3 N1 2.2(15) 11_755 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9961(11)
2 0.0039(11)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1539466'
_audit_update_record             
;
2017-05-10 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_audit_creation_date             2017-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C42 H26 Cl6 Mn8 N16 O20)'
_chemical_formula_sum            'C21 H13 Cl3 Mn4 N8 O10'
_chemical_formula_weight         863.50
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      tetragonal
_space_group_IT_number           120
_space_group_name_H-M_alt        'I -4 c 2'
_space_group_name_Hall           'I -4 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, z+1/2'
'y, x, -z+1/2'
'x, -y, z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1'
'y+1/2, x+1/2, -z+1'
'x+1/2, -y+1/2, z+1'
'-y+1/2, -x+1/2, -z+1'

_cell_length_a                   13.197(3)
_cell_length_b                   13.197(3)
_cell_length_c                   16.739(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2915.3(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.625
_cell_measurement_theta_min      3.085
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12048
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1169
_reflns_number_total             1282
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.062(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+9.6466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: O3(0.5) C6(0.25) H6(0.25) Cl2(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.5000 -1.0000 -0.61269(8) 0.0277(4) Uani 1 2 d S T P . .
Mn2 Mn 1.10323(10) -0.89677(10) -0.7500 0.0485(6) Uani 1 2 d S T P . .
Cl1 Cl 1.59234(14) -0.90766(14) -0.5000 0.0375(7) Uani 1 2 d S T P . .
O2 O 1.2314(4) -1.0011(5) -0.7472(5) 0.0406(12) Uani 1 1 d . . . . .
O1 O 1.3806(4) -1.0447(4) -0.6935(3) 0.0269(13) Uani 1 1 d . . . . .
N1 N 1.2292(6) -0.8263(6) -0.6670(4) 0.040(2) Uani 1 1 d . . . . .
N2 N 1.3928(5) -0.8648(5) -0.6178(4) 0.0312(17) Uani 1 1 d . . . . .
C1 C 1.3062(6) -0.9858(6) -0.7049(5) 0.0257(18) Uani 1 1 d . . . . .
C2 C 1.3101(6) -0.8856(6) -0.6591(5) 0.029(2) Uani 1 1 d . . . . .
C3 C 1.3973(8) -0.7730(7) -0.5827(5) 0.042(2) Uani 1 1 d . . . . .
H3 H 1.4546 -0.7549 -0.5537 0.050 Uiso 1 1 calc R . . . .
C4 C 1.3191(8) -0.7067(7) -0.5890(6) 0.052(3) Uani 1 1 d . . . . .
H4 H 1.3229 -0.6427 -0.5660 0.062 Uiso 1 1 calc R . . . .
C5 C 1.2344(8) -0.7366(8) -0.6301(5) 0.052(3) Uani 1 1 d . . . . .
H5 H 1.1789 -0.6932 -0.6325 0.063 Uiso 1 1 calc R . . . .
O3 O 1.0533(13) -0.9352(12) -0.6208(9) 0.079(4) Uani 0.5 1 d . . . A 1
C6 C 1.0000 -1.0000 -0.594(3) 0.118(17) Uiso 0.5 2 d S T P A 1
H6 H 1.0000 -1.0000 -0.5380 0.141 Uiso 0.5 2 calc RS T P A 1
Cl2 Cl 1.0000 -1.0000 -0.6570(8) 0.103(4) Uani 0.5 2 d S T 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
Mn1 Cl1 2.555(2) . ?
Mn1 Cl1 2.555(2) 3_835 ?
Mn1 O1 2.159(5) 3_835 ?
Mn1 O1 2.159(5) . ?
Mn1 N2 2.278(6) 3_835 ?
Mn1 N2 2.279(6) . ?
Mn2 O2 2.181(5) . ?
Mn2 O2 2.181(5) 6_733 ?
Mn2 N1 2.358(8) 6_733 ?
Mn2 N1 2.358(8) . ?
Mn2 O3 2.317(14) . ?
Mn2 O3 2.318(14) 6_733 ?
Mn2 Cl2 2.477(9) . ?
Mn2 Cl2 2.477(9) 6_733 ?
Cl1 Mn1 2.555(2) 14_723 ?
O2 C1 1.232(10) . ?
O1 C1 1.267(9) . ?
N1 C2 1.330(10) . ?
N1 C5 1.337(12) . ?
N2 C2 1.321(10) . ?
N2 C3 1.348(10) . ?
C1 C2 1.529(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(13) . ?
C5 H5 0.9300 . ?
O3 C6 1.20(2) . ?
C6 O3 1.20(2) 3_735 ?
C6 H6 0.9300 . ?
Cl2 Mn2 2.478(9) 3_735 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 Cl1 84.83(10) 3_835 . ?
O1 Mn1 Cl1 160.22(13) . . ?
O1 Mn1 Cl1 160.22(13) 3_835 3_835 ?
O1 Mn1 Cl1 89.07(15) 3_835 . ?
O1 Mn1 Cl1 89.07(15) . 3_835 ?
O1 Mn1 O1 102.4(3) 3_835 . ?
O1 Mn1 N2 102.5(2) . 3_835 ?
O1 Mn1 N2 102.5(2) 3_835 . ?
O1 Mn1 N2 74.8(2) 3_835 3_835 ?
O1 Mn1 N2 74.8(2) . . ?
N2 Mn1 Cl1 87.16(17) . . ?
N2 Mn1 Cl1 87.16(17) 3_835 3_835 ?
N2 Mn1 Cl1 96.03(16) 3_835 . ?
N2 Mn1 Cl1 96.03(16) . 3_835 ?
N2 Mn1 N2 175.7(3) 3_835 . ?
O2 Mn2 O2 168.3(3) . 6_733 ?
O2 Mn2 N1 98.8(3) . 6_733 ?
O2 Mn2 N1 71.9(2) . . ?
O2 Mn2 N1 71.9(2) 6_733 6_733 ?
O2 Mn2 N1 98.8(3) 6_733 . ?
O2 Mn2 O3 93.6(5) . . ?
O2 Mn2 O3 90.6(5) . 6_733 ?
O2 Mn2 O3 90.6(5) 6_733 . ?
O2 Mn2 O3 93.6(5) 6_733 6_733 ?
O2 Mn2 Cl2 93.8(2) 6_733 6_733 ?
O2 Mn2 Cl2 95.33(19) 6_733 . ?
O2 Mn2 Cl2 93.8(2) . . ?
O2 Mn2 Cl2 95.33(19) . 6_733 ?
N1 Mn2 N1 78.0(3) 6_733 . ?
N1 Mn2 Cl2 103.5(3) 6_733 6_733 ?
N1 Mn2 Cl2 103.5(3) . . ?
N1 Mn2 Cl2 167.17(17) 6_733 . ?
N1 Mn2 Cl2 167.17(17) . 6_733 ?
O3 Mn2 N1 144.7(4) 6_733 . ?
O3 Mn2 N1 74.7(4) . . ?
O3 Mn2 N1 144.7(4) . 6_733 ?
O3 Mn2 N1 74.7(4) 6_733 6_733 ?
O3 Mn2 O3 138.4(8) . 6_733 ?
Cl2 Mn2 Cl2 77.9(5) 6_733 . ?
Mn1 Cl1 Mn1 95.17(10) 14_723 . ?
C1 O2 Mn2 122.1(6) . . ?
C1 O1 Mn1 119.5(5) . . ?
C2 N1 Mn2 113.1(6) . . ?
C2 N1 C5 115.8(8) . . ?
C5 N1 Mn2 131.0(6) . . ?
C2 N2 Mn1 111.7(5) . . ?
C2 N2 C3 116.8(7) . . ?
C3 N2 Mn1 131.3(6) . . ?
O2 C1 O1 127.4(7) . . ?
O2 C1 C2 117.2(7) . . ?
O1 C1 C2 115.5(7) . . ?
N1 C2 C1 115.6(8) . . ?
N2 C2 N1 126.3(8) . . ?
N2 C2 C1 118.0(7) . . ?
N2 C3 H3 119.6 . . ?
N2 C3 C4 120.8(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(9) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 121.8(8) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C6 O3 Mn2 133(3) . . ?
O3 C6 O3 135(5) 3_735 . ?
O3 C6 H6 112.3 . . ?
O3 C6 H6 112.3 3_735 . ?
Mn2 Cl2 Mn2 102.1(5) . 3_735 ?

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 O1 C1 O2 -178.0(7) . . . . ?
Mn1 O1 C1 C2 0.6(8) . . . . ?
Mn1 N2 C2 N1 173.4(7) . . . . ?
Mn1 N2 C2 C1 -8.4(8) . . . . ?
Mn1 N2 C3 C4 -174.2(7) . . . . ?
Mn2 O2 C1 O1 173.6(6) . . . . ?
Mn2 O2 C1 C2 -5.0(10) . . . . ?
Mn2 N1 C2 N2 178.5(6) . . . . ?
Mn2 N1 C2 C1 0.3(8) . . . . ?
Mn2 N1 C5 C4 -174.7(6) . . . . ?
Mn2 O3 C6 O3 -6.3(11) . . . 3_735 ?
O2 C1 C2 N1 2.9(11) . . . . ?
O2 C1 C2 N2 -175.5(8) . . . . ?
O1 C1 C2 N1 -175.9(7) . . . . ?
O1 C1 C2 N2 5.7(10) . . . . ?
N2 C3 C4 C5 1.8(14) . . . . ?
C2 N1 C5 C4 1.9(13) . . . . ?
C2 N2 C3 C4 1.1(12) . . . . ?
C3 N2 C2 N1 -2.8(12) . . . . ?
C3 N2 C2 C1 175.4(7) . . . . ?
C3 C4 C5 N1 -3.4(15) . . . . ?
C5 N1 C2 N2 1.3(13) . . . . ?
C5 N1 C2 C1 -177.0(7) . . . . ?






_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


