# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1543159'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H81 Cl13 Mn2 N16'
_chemical_formula_weight         1164.78

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   10(5)
_cell_length_b                   10(5)
_cell_length_c                   73(73)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6322(7160)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    1.470
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6234
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1336
_reflns_number_gt                1267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0796P)²+178.5554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1336
_refine_ls_number_parameters     113
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2587
_refine_ls_wR_factor_gt          0.2574
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_restrained_S_all      1.554
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.015

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 1.0000 1.0000 0.0000 0.0256(3) Uani 1 6 d SU . .
Cl3 Cl 1.02956(9) 0.79681(9) 0.020319(12) 0.0327(2) Uani 1 1 d U . .
Mn1 Mn -0.3333 0.3333 0.0833 0.0301(3) Uani 1 6 d SU . .
Cl2 Cl -0.3333 0.08660(12) 0.0833 0.0372(3) Uani 1 2 d SU . .
Cl1 Cl -0.3333 0.3333 0.04632(3) 0.0419(4) Uani 1 3 d SU . .
Cl4 Cl -0.6667 -0.3333 0.093975(18) 0.0254(3) Uani 1 3 d S . .
N2 N -1.0407(3) -0.7435(3) 0.04857(4) 0.0296(8) Uani 1 1 d U . .
H2C H -1.0808 -0.8300 0.0557 0.044 Uiso 1 1 calc R . .
H2D H -1.0106 -0.7655 0.0380 0.044 Uiso 1 1 calc R . .
H2E H -1.1154 -0.7161 0.0466 0.044 Uiso 1 1 calc R . .
N1 N -0.6667 -0.3333 0.05215(7) 0.0240(11) Uani 1 3 d SU . .
C1 C -0.8992(3) -0.6083(3) 0.05758(5) 0.0260(8) Uani 1 1 d U . .
H1A H -0.8177 -0.6378 0.0598 0.031 Uiso 1 1 calc R . .
H1B H -0.9310 -0.5846 0.0692 0.031 Uiso 1 1 calc R . .
C2 C -0.8316(3) -0.4614(3) 0.04542(4) 0.0242(8) Uani 1 1 d U . .
H2A H -0.9040 -0.4183 0.0454 0.029 Uiso 1 1 calc R . .
H2B H -0.8228 -0.4916 0.0330 0.029 Uiso 1 1 calc R . .
N3 N 0.6667 0.3333 -0.00935(8) 0.507(7) Uiso 0.50 3 d SPDU . 1
C3 C 0.5028(10) 0.1884(8) -0.00360(10) 0.432(4) Uani 0.50 1 d PDU A 1
H3A H 0.4380 0.2229 0.0031 0.519 Uiso 0.50 1 calc PR A 1
H3B H 0.4426 0.1248 -0.0140 0.519 Uiso 0.50 1 calc PR A 1
C4 C 0.5546(7) 0.1012(7) 0.00794(14) 0.433(5) Uani 0.50 1 d PDU A 1
H4A H 0.6218 0.1673 0.0179 0.519 Uiso 0.50 1 calc PR A 1
H4B H 0.6118 0.0589 0.0011 0.519 Uiso 0.50 1 calc PR A 1
N4 N 0.3892(11) -0.0353(10) 0.01486(11) 0.496(7) Uani 0.50 1 d PDU A 1
H4C H 0.4041 -0.1020 0.0220 0.743 Uiso 0.25 1 calc PR A 1
H4D H 0.3281 -0.0894 0.0054 0.743 Uiso 0.50 1 calc PR A 1
H4E H 0.3406 0.0072 0.0212 0.743 Uiso 0.50 1 calc PR A 1
N3' N 0.6667 0.3333 -0.00186(13) 0.518(7) Uiso 0.50 3 d SPDU . 2
C3' C 0.5140(14) 0.1650(9) -0.00999(9) 0.435(5) Uani 0.50 1 d PDU B 2
H3'A H 0.4223 0.1736 -0.0140 0.523 Uiso 0.50 1 calc PR B 2
H3'B H 0.5431 0.1079 -0.0187 0.523 Uiso 0.50 1 calc PR B 2
C4' C 0.5078(9) 0.1163(9) 0.00892(11) 0.410(5) Uani 0.50 1 d PDU B 2
H4'A H 0.5018 0.1917 0.0172 0.492 Uiso 0.50 1 calc PR B 2
H4'B H 0.5997 0.1047 0.0121 0.492 Uiso 0.50 1 calc PR B 2
N4' N 0.3503(11) -0.0472(10) 0.00880(12) 0.514(9) Uani 0.50 1 d PDU B 2
H4'C H 0.3331 -0.0913 0.0198 0.770 Uiso 0.25 1 calc PR B 2
H4'D H 0.3582 -0.1121 0.0007 0.770 Uiso 0.50 1 calc PR B 2
H4'E H 0.2687 -0.0326 0.0058 0.770 Uiso 0.50 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn2 0.0281(3) 0.0281(3) 0.0205(6) 0.000 0.000 0.01406(16)
Cl3 0.0364(3) 0.0384(3) 0.0253(4) 0.0048(3) -0.0013(3) 0.0202(2)
Mn1 0.0216(3) 0.0216(3) 0.0470(8) 0.000 0.000 0.01081(15)
Cl2 0.0410(6) 0.0274(3) 0.0479(8) 0.0005(3) 0.0009(5) 0.0205(3)
Cl1 0.0366(4) 0.0366(4) 0.0525(10) 0.000 0.000 0.0183(2)
Cl4 0.0289(3) 0.0289(3) 0.0186(7) 0.000 0.000 0.01444(17)
N2 0.0270(9) 0.0227(9) 0.0344(16) 0.0022(10) 0.0011(10) 0.0087(7)
N1 0.0191(10) 0.0191(10) 0.034(3) 0.000 0.000 0.0095(5)
C1 0.0251(10) 0.0237(10) 0.0271(17) -0.0018(10) -0.0015(10) 0.0106(7)
C2 0.0221(9) 0.0242(10) 0.0236(16) -0.0022(10) -0.0050(10) 0.0095(7)
C3 0.509(6) 0.517(4) 0.523(6) 0.256(3) 0.284(5) 0.445(4)
C4 0.516(6) 0.516(6) 0.517(8) 0.274(5) 0.302(5) 0.447(4)
N4 0.513(9) 0.541(7) 0.543(12) 0.274(5) 0.187(10) 0.346(9)
C3' 0.521(7) 0.539(6) 0.524(4) 0.335(4) 0.371(6) 0.473(6)
C4' 0.482(7) 0.509(7) 0.505(5) 0.286(6) 0.312(8) 0.447(5)
N4' 0.573(13) 0.555(9) 0.535(12) 0.383(7) 0.173(13) 0.375(7)

_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
Mn2 Cl3 2.6(12) 20_565 ?
Mn2 Cl3 2.6(12) 21_655 ?
Mn2 Cl3 2.6(12) 19_775 ?
Mn2 Cl3 2.6(12) 2_765 ?
Mn2 Cl3 2.6(12) . ?
Mn2 Cl3 2.6(12) 3_675 ?
Mn1 Cl2 2.4(12) . ?
Mn1 Cl2 2.4(12) 2_565 ?
Mn1 Cl2 2.4(12) 3_455 ?
Mn1 Cl1 3(3) 16_454 ?
Mn1 Cl1 3(3) . ?
N2 C1 1.5(7) . ?
N1 C2 1.5(7) 3_445 ?
N1 C2 1.5(7) . ?
N1 C2 1.5(7) 2_455 ?
C1 C2 1.5(7) . ?
N3 C3 1.5(7) 2_655 ?
N3 C3 1.5(7) . ?
N3 C3 1.5(7) 3_665 ?
C3 C4 1.4(7) . ?
C4 N4 1.6(7) . ?
N3' C3' 1.7(8) 2_655 ?
N3' C3' 1.7(8) . ?
N3' C3' 1.7(8) 3_665 ?
C3' C4' 1.5(13) . ?
C4' N4' 1.5(8) . ?

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
Cl3 Mn2 Cl3 91.7(3) 20_565 21_655 ?


_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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 1543160'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H0.67 Cl13 Mn2 N16'
_chemical_formula_weight         1083.80

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   9.6566(7)
_cell_length_b                   9.6566(7)
_cell_length_c                   72.509(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5855.6(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3166
_exptl_absorpt_coefficient_mu    1.582
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10196
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1150
_reflns_number_gt                1136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2720P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1150
_refine_ls_number_parameters     69
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.3433
_refine_ls_wR_factor_gt          0.3304
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0401(6) 0.2594(6) 0.04886(9) 0.0118(11) Uiso 1 1 d U . .
N2 N 0.3333 0.6667 0.05195(15) 0.016(2) Uani 1 3 d SU . .
C1 C 0.1050(7) 0.3981(4) 0.05737(7) 0.0081(12) Uiso 1 1 d DU . .
C2 C 0.1675(7) 0.5365(5) 0.04527(8) 0.0096(12) Uiso 1 1 d DU . .
Mn2 Mn 0.0000 0.0000 0.0000 0.0123(6) Uani 1 6 d SU . .
Cl3 Cl 0.19934(18) 0.22784(17) 0.02083(2) 0.0142(4) Uani 1 1 d U . .
Mn1 Mn 0.6667 0.3333 0.0833 0.0106(6) Uani 1 6 d SU . .
Cl2 Cl 0.4206(2) 0.3333 0.0833 0.0185(7) Uani 1 2 d SU . .
Cl1 Cl 0.6667 0.3333 0.04626(5) 0.0194(8) Uani 1 3 d SU . .
Cl4 Cl 0.0000 0.0000 0.07251(4) 0.0072(6) Uiso 1 3 d S . .
C4 C 0.4885(4) 0.0985(6) 0.01099(7) 0.131(4) Uani 1 1 d DU . .
N3 N 0.6667 0.3333 0.00737(11) 0.148(4) Uani 1 3 d SDU . .
C3 C 0.6199(7) 0.1828(5) -0.00180(8) 0.148(4) Uani 1 1 d DU . .
N4 N 0.5859(8) 0.0703(13) 0.02313(13) 0.156(6) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N2 0.023(3) 0.023(3) 0.002(5) 0.000 0.000 0.0117(16)
Mn2 0.0142(7) 0.0142(7) 0.0086(13) 0.000 0.000 0.0071(4)
Cl3 0.0171(6) 0.0196(6) 0.0084(9) -0.0007(5) 0.0003(6) 0.0109(5)
Mn1 0.0068(6) 0.0068(6) 0.0180(14) 0.000 0.000 0.0034(3)
Cl2 0.0091(7) 0.0144(10) 0.0336(18) -0.0049(10) -0.0024(5) 0.0072(5)
Cl1 0.0128(9) 0.0128(9) 0.033(2) 0.000 0.000 0.0064(4)
C4 0.143(5) 0.142(5) 0.139(6) -0.019(5) 0.016(4) 0.095(4)
N3 0.149(4) 0.149(4) 0.146(7) 0.000 0.000 0.074(2)
C3 0.149(5) 0.152(5) 0.147(6) -0.007(4) 0.010(5) 0.077(5)
N4 0.160(9) 0.176(11) 0.138(9) -0.014(8) -0.004(8) 0.088(8)

_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
N1 C1 1.504(7) . ?
N2 C2 1.538(6) 3_565 ?
N2 C2 1.538(6) . ?
N2 C2 1.538(6) 2_665 ?
C1 C2 1.454(4) . ?
Mn2 Cl3 2.5674(15) 19 ?
Mn2 Cl3 2.5674(15) . ?
Mn2 Cl3 2.5674(15) 21 ?
Mn2 Cl3 2.5674(15) 20 ?
Mn2 Cl3 2.5674(15) 2 ?
Mn2 Cl3 2.5674(15) 3 ?
Mn1 Cl2 2.376(2) 2_655 ?
Mn1 Cl2 2.376(2) 3_665 ?
Mn1 Cl2 2.376(2) . ?
Mn1 Cl1 2.688(4) 16_544 ?
Mn1 Cl1 2.688(4) . ?
C4 C3 1.450(4) . ?
C4 N4 1.411(4) . ?
N3 C3 1.450(4) . ?
N3 C3 1.450(4) 2_655 ?
N3 C3 1.450(4) 3_665 ?

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
C2 N2 C2 110.6(4) 3_565 . ?
C2 N2 C2 110.6(4) 3_565 2_665 ?
C2 N2 C2 110.6(4) . 2_665 ?
C2 C1 N1 110.2(4) . . ?
C1 C2 N2 110.2(5) . . ?
Cl3 Mn2 Cl3 180.00(9) 19 . ?
Cl3 Mn2 Cl3 88.91(5) 19 21 ?
Cl3 Mn2 Cl3 91.09(5) . 21 ?
Cl3 Mn2 Cl3 88.91(5) 19 20 ?
Cl3 Mn2 Cl3 91.09(5) . 20 ?
Cl3 Mn2 Cl3 88.91(5) 21 20 ?
Cl3 Mn2 Cl3 91.09(5) 19 2 ?
Cl3 Mn2 Cl3 88.91(5) . 2 ?
Cl3 Mn2 Cl3 91.09(5) 21 2 ?
Cl3 Mn2 Cl3 180.00(6) 20 2 ?
Cl3 Mn2 Cl3 91.09(5) 19 3 ?
Cl3 Mn2 Cl3 88.91(5) . 3 ?
Cl3 Mn2 Cl3 180.00(6) 21 3 ?
Cl3 Mn2 Cl3 91.09(5) 20 3 ?
Cl3 Mn2 Cl3 88.91(5) 2 3 ?
Cl2 Mn1 Cl2 120.0 2_655 3_665 ?
Cl2 Mn1 Cl2 120.000(1) 2_655 . ?
Cl2 Mn1 Cl2 120.0 3_665 . ?
Cl2 Mn1 Cl1 90.0 2_655 16_544 ?
Cl2 Mn1 Cl1 90.0 3_665 16_544 ?
Cl2 Mn1 Cl1 90.0 . 16_544 ?
Cl2 Mn1 Cl1 90.0 2_655 . ?
Cl2 Mn1 Cl1 90.0 3_665 . ?
Cl2 Mn1 Cl1 90.0 . . ?
Cl1 Mn1 Cl1 180.0 16_544 . ?
C3 C4 N4 91.5(4) . . ?
C3 N3 C3 100.6(4) . 2_655 ?
C3 N3 C3 100.6(4) . 3_665 ?
C3 N3 C3 100.6(4) 2_655 3_665 ?
C4 C3 N3 90.9(3) . . ?

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
N1 C1 C2 N2 -168.6(5) . . . . ?
C2 N2 C2 C1 -155.5(6) 3_565 . . . ?
C2 N2 C2 C1 81.7(9) 2_665 . . . ?
N4 C4 C3 N3 -90.2(7) . . . . ?
C3 N3 C3 C4 171.7(4) 2_655 . . . ?
C3 N3 C3 C4 -85.3(7) 3_665 . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.418
