# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_1
_database_code_depnum_ccdc_archive 'CCDC 1846741'

_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H28 Cl4 Mn N2'
_chemical_formula_weight         397.10

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'
N N 0.0061 0.0033 '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'

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

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

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

_cell_length_a                   12.526(3)
_cell_length_b                   12.021(2)
_cell_length_c                   13.124(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.99(3)
_cell_angle_gamma                90
_cell_volume                     1961.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4493
_cell_measurement_theta_min      3.128
_cell_measurement_theta_max      27.482

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             828.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.209
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13209
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4460
_reflns_number_gt                2908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.6112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4460
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.24905(4) 0.08302(4) 0.20197(4) 0.05206(17) Uani 1 1 d . . . . .
Cl2 Cl 0.44021(7) 0.09671(8) 0.24252(7) 0.0620(3) Uani 1 1 d . . . . .
Cl3 Cl 0.21274(7) -0.03147(8) 0.05798(7) 0.0635(3) Uani 1 1 d . . . . .
Cl4 Cl 0.18072(8) 0.26384(8) 0.16889(8) 0.0738(3) Uani 1 1 d . . . . .
Cl5 Cl 0.17378(8) 0.02623(8) 0.34960(7) 0.0708(3) Uani 1 1 d . . . . .
N2 N 0.4405(2) 0.2835(2) 0.4135(2) 0.0575(7) Uani 1 1 d . . . . .
H2C H 0.4433 0.2258 0.3611 0.069 Uiso 1 1 calc R U . . .
N1 N 0.9949(2) 0.2277(2) 0.3569(2) 0.0530(7) Uani 1 1 d . . . . .
H1A H 1.0489 0.1755 0.3372 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3791(3) 0.2371(3) 0.4929(3) 0.0699(11) Uani 1 1 d . . . . .
H4A H 0.3080 0.2153 0.4615 0.084 Uiso 1 1 calc R U . . .
H4B H 0.3705 0.2938 0.5438 0.084 Uiso 1 1 calc R U . . .
C2 C 0.9251(3) 0.2602(3) 0.2623(3) 0.0707(11) Uani 1 1 d . . . . .
H2A H 0.9682 0.2960 0.2150 0.085 Uiso 1 1 calc R U . . .
H2B H 0.8713 0.3129 0.2791 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4356(4) 0.1375(4) 0.5445(4) 0.0920(14) Uani 1 1 d . . . . .
H7A H 0.4343 0.0767 0.4958 0.110 Uiso 1 1 calc R U . . .
H7B H 0.3978 0.1135 0.6010 0.110 Uiso 1 1 calc R U . . .
C5 C 0.9329(3) 0.1700(3) 0.4295(3) 0.0762(11) Uani 1 1 d . . . . .
H5A H 0.8798 0.2206 0.4515 0.091 Uiso 1 1 calc R U . . .
H5B H 0.9809 0.1478 0.4897 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5528(3) 0.3102(4) 0.4542(4) 0.0968(15) Uani 1 1 d . . . . .
H12A H 0.5906 0.3374 0.3990 0.116 Uiso 1 1 calc R U . . .
H12B H 0.5533 0.3687 0.5052 0.116 Uiso 1 1 calc R U . . .
C6 C 1.0531(3) 0.3256(3) 0.4065(4) 0.0898(14) Uani 1 1 d . . . . .
H6A H 1.0928 0.3618 0.3580 0.135 Uiso 1 1 calc R U . . .
H6B H 1.0021 0.3768 0.4292 0.135 Uiso 1 1 calc R U . . .
H6C H 1.1017 0.3011 0.4644 0.135 Uiso 1 1 calc R U . . .
C13 C 0.3835(4) 0.3814(3) 0.3618(3) 0.0890(13) Uani 1 1 d . . . . .
H13A H 0.4247 0.4102 0.3107 0.134 Uiso 1 1 calc R U . . .
H13B H 0.3139 0.3588 0.3299 0.134 Uiso 1 1 calc R U . . .
H13C H 0.3753 0.4381 0.4118 0.134 Uiso 1 1 calc R U . . .
C9 C 0.8076(4) 0.0978(5) 0.2846(5) 0.1134(18) Uani 1 1 d . . . . .
H9A H 0.7787 0.0298 0.2523 0.136 Uiso 1 1 calc R U . . .
H9B H 0.7478 0.1434 0.3002 0.136 Uiso 1 1 calc R U . . .
C10 C 0.8708(4) 0.1592(5) 0.2122(3) 0.1046(16) Uani 1 1 d . . . . .
H10A H 0.8229 0.1819 0.1521 0.126 Uiso 1 1 calc R U . . .
H10B H 0.9246 0.1100 0.1897 0.126 Uiso 1 1 calc R U . . .
C14 C 0.8777(4) 0.0702(4) 0.3817(4) 0.1065(16) Uani 1 1 d . . . . .
H14A H 0.8342 0.0368 0.4299 0.128 Uiso 1 1 calc R U . . .
H14B H 0.9312 0.0160 0.3671 0.128 Uiso 1 1 calc R U . . .
C15 C 0.6092(4) 0.2110(5) 0.5014(4) 0.1104(17) Uani 1 1 d . . . . .
H15A H 0.6133 0.1544 0.4493 0.132 Uiso 1 1 calc R U . . .
H15B H 0.6820 0.2311 0.5289 0.132 Uiso 1 1 calc R U . . .
C16 C 0.5521(5) 0.1651(4) 0.5852(4) 0.1066(17) Uani 1 1 d . . . . .
H16A H 0.5535 0.2191 0.6402 0.128 Uiso 1 1 calc R U . . .
H16B H 0.5884 0.0984 0.6127 0.128 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 Cl3 2.3374(10) . ?
Mn1 Cl5 2.3567(11) . ?
Mn1 Cl4 2.3570(11) . ?
Mn1 Cl2 2.3945(11) . ?
N2 C4 1.477(4) . ?
N2 C12 1.478(5) . ?
N2 C13 1.496(5) . ?
N1 C5 1.474(4) . ?
N1 C2 1.481(4) . ?
N1 C6 1.492(4) . ?
C4 C7 1.510(5) . ?
C2 C10 1.503(6) . ?
C7 C16 1.528(6) . ?
C5 C14 1.485(6) . ?
C12 C15 1.483(6) . ?
C9 C10 1.503(7) . ?
C9 C14 1.495(6) . ?
C15 C16 1.488(7) . ?

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 Mn1 Cl5 115.86(4) . . ?
Cl3 Mn1 Cl4 111.32(4) . . ?
Cl5 Mn1 Cl4 104.24(4) . . ?
Cl3 Mn1 Cl2 108.13(4) . . ?
Cl5 Mn1 Cl2 109.05(4) . . ?
Cl4 Mn1 Cl2 107.97(4) . . ?
C4 N2 C12 112.4(3) . . ?
C4 N2 C13 110.8(3) . . ?
C12 N2 C13 112.0(3) . . ?
C5 N1 C2 111.3(3) . . ?
C5 N1 C6 110.9(3) . . ?
C2 N1 C6 111.4(3) . . ?
N2 C4 C7 111.1(3) . . ?
N1 C2 C10 110.1(3) . . ?
C4 C7 C16 111.1(4) . . ?
N1 C5 C14 111.2(3) . . ?
C15 C12 N2 111.1(4) . . ?
C10 C9 C14 110.4(4) . . ?
C9 C10 C2 111.4(4) . . ?
C5 C14 C9 112.0(4) . . ?
C16 C15 C12 111.0(4) . . ?
C15 C16 C7 110.3(4) . . ?

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
N2 H2C Cl2 0.98 2.20 3.174(3) 177.0 .
N1 H1A Cl5 0.98 2.37 3.309(3) 159.5 1_655

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_PBCA
_database_code_depnum_ccdc_archive 'CCDC 1856522'
_audit_update_record             
;
2018-07-18 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H24 Cl4 Mn N2'
_chemical_formula_weight         369.05

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.0944(6)
_cell_length_b                   12.6583(6)
_cell_length_c                   23.3484(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3574.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3231
_cell_measurement_theta_min      2.487
_cell_measurement_theta_max      25.248

_exptl_crystal_description       block
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1528.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    1.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18550
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.487
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3229
_reflns_number_gt                2637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²+7.5021P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3229
_refine_ls_number_parameters     156
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.43616(6) 0.14193(5) 0.37426(3) 0.0580(3) Uani 1 1 d . . . . .
Cl2 Cl 0.40676(11) 0.14786(10) 0.27301(5) 0.0697(4) Uani 1 1 d . . . . .
Cl3 Cl 0.49868(13) 0.30502(11) 0.41098(6) 0.0811(4) Uani 1 1 d . . . . .
Cl5 Cl 0.25919(13) 0.11545(12) 0.41312(7) 0.0856(5) Uani 1 1 d . . . . .
Cl4 Cl 0.55960(15) 0.00283(13) 0.39085(8) 0.0999(6) Uani 1 1 d . . . . .
C8 C 0.2841(6) 0.8723(4) 0.3210(3) 0.0812(16) Uani 1 1 d . . . . .
H8A H 0.2290 0.8237 0.3357 0.097 Uiso 1 1 calc R U . . .
H8B H 0.3139 0.9128 0.3527 0.097 Uiso 1 1 calc R U . . .
C9 C 0.1887(6) 0.3561(5) 0.4867(3) 0.0950(18) Uani 1 1 d . U . . .
H9A H 0.1788 0.2924 0.4650 0.143 Uiso 1 1 calc R U . . .
H9B H 0.1940 0.4151 0.4610 0.143 Uiso 1 1 calc R U . . .
H9C H 0.1268 0.3659 0.5118 0.143 Uiso 1 1 calc R U . . .
N2 N 0.2351(5) 0.9425(6) 0.2786(2) 0.116(2) Uani 1 1 d . . . . .
H2C H 0.2824 1.0053 0.2795 0.139 Uiso 1 1 calc R U . . .
N1 N 0.2845(7) 0.3488(5) 0.5186(3) 0.1269(19) Uani 1 1 d . U . . .
H1C H 0.3334 0.3256 0.4876 0.152 Uiso 1 1 calc R U . . .
C3 C 0.3417(7) 0.8163(9) 0.2287(3) 0.129(3) Uani 1 1 d . . . . .
H3A H 0.4056 0.8333 0.2053 0.155 Uiso 1 1 calc R U . . .
H3B H 0.3140 0.7478 0.2169 0.155 Uiso 1 1 calc R U . . .
C2 C 0.3744(7) 0.8132(7) 0.2911(3) 0.109(2) Uani 1 1 d . . . . .
H2A H 0.3787 0.7410 0.3048 0.131 Uiso 1 1 calc R U . . .
H2B H 0.4453 0.8473 0.2970 0.131 Uiso 1 1 calc R U . . .
C1 C 0.2588(9) 0.8939(7) 0.2212(3) 0.126(3) Uani 1 1 d . . . . .
H1A H 0.1923 0.8618 0.2058 0.151 Uiso 1 1 calc R U . . .
H1B H 0.2839 0.9476 0.1946 0.151 Uiso 1 1 calc R U . . .
C6 C 0.3477(6) 0.4398(5) 0.5359(4) 0.108(2) Uani 1 1 d . U . . .
H6A H 0.2996 0.4937 0.5517 0.129 Uiso 1 1 calc R U . . .
H6B H 0.3873 0.4693 0.5035 0.129 Uiso 1 1 calc R U . . .
C4 C 0.3050(7) 0.2612(5) 0.5573(3) 0.1061(19) Uani 1 1 d . U . . .
H4A H 0.3299 0.1996 0.5362 0.127 Uiso 1 1 calc R U . . .
H4B H 0.2383 0.2430 0.5782 0.127 Uiso 1 1 calc R U . . .
C12 C 0.1286(6) 0.9821(6) 0.2883(4) 0.126(3) Uani 1 1 d . . . . .
H12A H 0.0781 0.9243 0.2935 0.189 Uiso 1 1 calc R U . . .
H12B H 0.1057 1.0237 0.2560 0.189 Uiso 1 1 calc R U . . .
H12C H 0.1289 1.0253 0.3221 0.189 Uiso 1 1 calc R U . . .
C10 C 0.4247(8) 0.4017(7) 0.5793(5) 0.149(4) Uani 1 1 d . . . . .
H10A H 0.4990 0.3994 0.5637 0.179 Uiso 1 1 calc R U . . .
H10B H 0.4245 0.4489 0.6120 0.179 Uiso 1 1 calc R U . . .
C11 C 0.3913(9) 0.2984(7) 0.5965(4) 0.134(3) Uani 1 1 d . U . . .
H11A H 0.3630 0.3003 0.6354 0.161 Uiso 1 1 calc R U . . .
H11B H 0.4540 0.2507 0.5955 0.161 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 Cl4 2.3408(16) . ?
Mn1 Cl5 2.3488(16) . ?
Mn1 Cl3 2.3599(14) . ?
Mn1 Cl2 2.3918(14) . ?
C8 N2 1.457(8) . ?
C8 C2 1.496(10) . ?
C9 N1 1.381(9) . ?
N2 C12 1.401(9) . ?
N2 C1 1.501(9) . ?
N1 C6 1.439(9) . ?
N1 C4 1.451(8) . ?
C3 C1 1.414(11) . ?
C3 C2 1.510(11) . ?
C6 C10 1.459(11) . ?
C4 C11 1.467(10) . ?
C10 C11 1.426(11) . ?

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
Cl4 Mn1 Cl5 114.20(7) . . ?
Cl4 Mn1 Cl3 113.17(6) . . ?
Cl5 Mn1 Cl3 106.05(6) . . ?
Cl4 Mn1 Cl2 106.38(6) . . ?
Cl5 Mn1 Cl2 104.53(6) . . ?
Cl3 Mn1 Cl2 112.29(6) . . ?
N2 C8 C2 106.5(6) . . ?
C12 N2 C8 118.8(7) . . ?
C12 N2 C1 117.8(7) . . ?
C8 N2 C1 106.2(6) . . ?
C9 N1 C6 122.9(6) . . ?
C9 N1 C4 122.0(6) . . ?
C6 N1 C4 110.3(6) . . ?
C1 C3 C2 108.8(6) . . ?
C8 C2 C3 104.3(6) . . ?
C3 C1 N2 108.0(6) . . ?
N1 C6 C10 105.6(6) . . ?
N1 C4 C11 105.3(6) . . ?
C11 C10 C6 108.5(7) . . ?
C10 C11 C4 108.7(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
N1 H1C Cl3 0.98 2.69 3.651(9) 165.2 .
N2 H2C Cl2 0.98 2.35 3.330(8) 173.5 1_565

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.079



