# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1.3MeCN
_database_code_depnum_ccdc_archive 'CCDC 1415950'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C46 H40 Cl4 Mn2 N4 O2, 3(C2 H3 N)'
_chemical_formula_sum            'C52 H49 Cl4 Mn2 N7 O2'
_chemical_formula_weight         1055.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0063 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1453 0.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3339 0.7055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.2704(15)
_cell_length_b                   11.895(2)
_cell_length_c                   20.373(4)
_cell_angle_alpha                106.635(10)
_cell_angle_beta                 94.676(12)
_cell_angle_gamma                103.633(13)
_cell_volume                     2510.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    12880
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      29.40

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   0.939
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.6942
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury Laboratory Station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17406
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.813
_diffrn_reflns_theta_max         29.339
_diffrn_reflns_theta_full        24.615
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             12080
_reflns_number_gt                9383
_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       'Bruker SMART'
_computing_cell_refinement       'local programs'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_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)+(0.0761P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12080
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.10417(3) 0.17058(3) 0.22780(2) 0.02076(8) Uani 1 1 d . . . . .
Cl1 Cl -0.09656(5) 0.19992(4) 0.19286(3) 0.02498(11) Uani 1 1 d . . . . .
Mn2 Mn -0.22502(3) 0.18631(3) 0.28414(2) 0.02606(9) Uani 1 1 d . . . . .
Cl2 Cl -0.19430(6) 0.38450(5) 0.36098(3) 0.03382(13) Uani 1 1 d . . . . .
Cl3 Cl -0.16252(6) 0.05608(5) 0.33846(3) 0.03567(13) Uani 1 1 d . . . . .
Cl4 Cl -0.43110(6) 0.11921(6) 0.22755(4) 0.04210(15) Uani 1 1 d . . . . .
O1 O 0.11224(14) 0.07836(13) 0.12458(8) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.2016(2) 0.08431(18) 0.08763(10) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.3123(2) 0.18184(18) 0.10836(11) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.3992(2) 0.1864(2) 0.06323(12) 0.0265(4) Uani 1 1 d . . . . .
H3A H 0.4721 0.2525 0.0776 0.032 Uiso 1 1 calc R U . . .
C4 C 0.3848(2) 0.0991(2) -0.00199(11) 0.0269(4) Uani 1 1 d . . . . .
C5 C 0.2817(2) 0.00046(19) -0.02025(11) 0.0254(4) Uani 1 1 d . . . . .
H5 H 0.2717 -0.0622 -0.0631 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1903(2) -0.01013(18) 0.02304(10) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.4789(2) 0.1157(2) -0.04956(13) 0.0354(5) Uani 1 1 d . . . . .
H7A H 0.4700 0.0376 -0.0854 0.053 Uiso 1 1 calc R U . . .
H7B H 0.5623 0.1443 -0.0226 0.053 Uiso 1 1 calc R U . . .
H7C H 0.4653 0.1758 -0.0716 0.053 Uiso 1 1 calc R U . . .
C8 C 0.0872(2) -0.11623(18) 0.00009(11) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.0853 -0.1777 -0.0420 0.028 Uiso 1 1 calc R U . . .
N1 N -0.00460(17) -0.13186(15) 0.03496(9) 0.0222(3) Uani 1 1 d . . . . .
H1 H 0.008(2) -0.071(2) 0.0718(14) 0.027 Uiso 1 1 d . U . . .
C9 C -0.1113(2) -0.23270(17) 0.01865(11) 0.0225(4) Uani 1 1 d . . . . .
C10 C -0.1375(2) -0.32494(19) -0.04574(11) 0.0269(4) Uani 1 1 d . . . . .
H10 H -0.0835 -0.3207 -0.0790 0.032 Uiso 1 1 calc R U . . .
C11 C -0.2421(2) -0.42198(19) -0.06068(12) 0.0300(5) Uani 1 1 d . . . . .
H11 H -0.2609 -0.4835 -0.1046 0.036 Uiso 1 1 calc R U . . .
C12 C -0.3198(2) -0.4296(2) -0.01142(13) 0.0327(5) Uani 1 1 d . . . . .
H12 H -0.3910 -0.4969 -0.0214 0.039 Uiso 1 1 calc R U . . .
C13 C -0.2928(2) -0.3386(2) 0.05216(12) 0.0306(5) Uani 1 1 d . . . . .
H13 H -0.3461 -0.3450 0.0855 0.037 Uiso 1 1 calc R U . . .
C14 C -0.1897(2) -0.23782(18) 0.06873(11) 0.0249(4) Uani 1 1 d . . . . .
C15 C -0.1647(2) -0.14411(19) 0.14038(11) 0.0264(4) Uani 1 1 d . . . . .
H15A H -0.2444 -0.1335 0.1544 0.032 Uiso 1 1 calc R U . . .
H15B H -0.1156 -0.0648 0.1382 0.032 Uiso 1 1 calc R U . . .
C16 C -0.0941(2) -0.1806(2) 0.19614(11) 0.0272(4) Uani 1 1 d . . . . .
H16A H -0.0859 -0.1195 0.2421 0.033 Uiso 1 1 calc R U . . .
H16B H -0.1426 -0.2603 0.1981 0.033 Uiso 1 1 calc R U . . .
C17 C 0.0330(2) -0.18934(18) 0.18101(11) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.0453(2) -0.29502(19) 0.13225(11) 0.0296(5) Uani 1 1 d . . . . .
H18 H -0.0247 -0.3636 0.1138 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1581(3) -0.3012(2) 0.11054(12) 0.0365(6) Uani 1 1 d . . . . .
H19 H 0.1638 -0.3720 0.0760 0.044 Uiso 1 1 calc R U . . .
C20 C 0.2613(3) -0.2045(2) 0.13920(13) 0.0378(6) Uani 1 1 d . . . . .
H20 H 0.3383 -0.2086 0.1243 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2535(2) -0.0998(2) 0.19039(13) 0.0322(5) Uani 1 1 d . . . . .
H21 H 0.3255 -0.0342 0.2110 0.039 Uiso 1 1 calc R U . . .
C22 C 0.1408(2) -0.09258(17) 0.21067(11) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.13474(17) 0.01899(15) 0.26186(9) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.1740(2) 0.02971(18) 0.32534(11) 0.0240(4) Uani 1 1 d . . . . .
H23 H 0.1988 -0.0375 0.3324 0.029 Uiso 1 1 calc R U . . .
O2 O 0.11616(14) 0.26426(12) 0.33217(7) 0.0236(3) Uani 1 1 d . . . . .
C24 C 0.1850(2) 0.13250(17) 0.38758(11) 0.0228(4) Uani 1 1 d . . . . .
C25 C 0.2263(2) 0.11767(19) 0.45043(12) 0.0264(4) Uani 1 1 d . . . . .
H25 H 0.2446 0.0431 0.4490 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2423(2) 0.20573(19) 0.51510(11) 0.0259(4) Uani 1 1 d . . . . .
C27 C 0.2187(2) 0.31543(18) 0.51593(11) 0.0249(4) Uani 1 1 d . . . . .
H27 H 0.2307 0.3780 0.5591 0.030 Uiso 1 1 calc R U . . .
C28 C 0.17721(19) 0.33655(17) 0.45437(10) 0.0211(4) Uani 1 1 d . . . . .
C29 C 0.15658(19) 0.24439(17) 0.38795(10) 0.0206(4) Uani 1 1 d . . . . .
C30 C 0.2829(3) 0.1828(2) 0.58133(12) 0.0350(5) Uani 1 1 d . . . . .
H30A H 0.2944 0.2568 0.6207 0.052 Uiso 1 1 calc R U . . .
H30B H 0.3610 0.1603 0.5787 0.052 Uiso 1 1 calc R U . . .
H30C H 0.2195 0.1162 0.5876 0.052 Uiso 1 1 calc R U . . .
C31 C 0.1585(2) 0.45375(18) 0.46102(11) 0.0233(4) Uani 1 1 d . . . . .
H31 H 0.1769 0.5128 0.5058 0.028 Uiso 1 1 calc R U . . .
N3 N 0.11743(17) 0.48333(15) 0.40851(9) 0.0224(3) Uani 1 1 d . . . . .
H3 H 0.098(2) 0.426(2) 0.3716(14) 0.027 Uiso 1 1 d . U . . .
C32 C 0.0966(2) 0.59669(17) 0.40874(11) 0.0223(4) Uani 1 1 d . . . . .
C33 C 0.0963(2) 0.68582(19) 0.47095(11) 0.0255(4) Uani 1 1 d . . . . .
H33 H 0.1136 0.6727 0.5142 0.031 Uiso 1 1 calc R U . . .
C34 C 0.0705(2) 0.79358(19) 0.46904(12) 0.0294(5) Uani 1 1 d . . . . .
H34 H 0.0715 0.8550 0.5110 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0433(2) 0.81134(19) 0.40584(13) 0.0305(5) Uani 1 1 d . . . . .
H35 H 0.0229 0.8838 0.4045 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0457(2) 0.72344(19) 0.34449(12) 0.0285(5) Uani 1 1 d . . . . .
H36 H 0.0282 0.7374 0.3016 0.034 Uiso 1 1 calc R U . . .
C37 C 0.0734(2) 0.61441(18) 0.34438(11) 0.0240(4) Uani 1 1 d . . . . .
C38 C 0.0779(2) 0.52300(19) 0.27607(11) 0.0272(4) Uani 1 1 d . . . . .
H38A H 0.0211 0.5313 0.2391 0.033 Uiso 1 1 calc R U . . .
H38B H 0.0468 0.4399 0.2792 0.033 Uiso 1 1 calc R U . . .
C39 C 0.2073(2) 0.5358(2) 0.25438(12) 0.0331(5) Uani 1 1 d . . . . .
H39A H 0.1981 0.4789 0.2069 0.040 Uiso 1 1 calc R U . . .
H39B H 0.2386 0.6195 0.2522 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3037(2) 0.51210(19) 0.30063(12) 0.0286(5) Uani 1 1 d . . . . .
C41 C 0.3669(2) 0.6033(2) 0.36241(13) 0.0360(6) Uani 1 1 d . . . . .
H41 H 0.3500 0.6805 0.3740 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4534(2) 0.5826(2) 0.40674(14) 0.0426(6) Uani 1 1 d . . . . .
H42 H 0.4924 0.6447 0.4491 0.051 Uiso 1 1 calc R U . . .
C43 C 0.4836(3) 0.4726(3) 0.38992(15) 0.0437(6) Uani 1 1 d . . . . .
H43 H 0.5435 0.4591 0.4203 0.052 Uiso 1 1 calc R U . . .
C44 C 0.4254(2) 0.3823(2) 0.32830(13) 0.0355(5) Uani 1 1 d . . . . .
H44 H 0.4465 0.3070 0.3160 0.043 Uiso 1 1 calc R U . . .
C45 C 0.3362(2) 0.40121(19) 0.28426(11) 0.0266(4) Uani 1 1 d . . . . .
N4 N 0.27538(17) 0.30112(15) 0.22214(9) 0.0247(4) Uani 1 1 d . . . . .
C46 C 0.3428(2) 0.28127(19) 0.17366(11) 0.0255(4) Uani 1 1 d . . . . .
H46 H 0.4214 0.3384 0.1817 0.031 Uiso 1 1 calc R U . . .
N5 N 0.5095(3) 0.5945(3) 0.17671(16) 0.0593(7) Uani 1 1 d . . . . .
C47 C 0.5225(3) 0.6907(3) 0.21208(14) 0.0412(6) Uani 1 1 d . . . . .
C48 C 0.5403(3) 0.8147(3) 0.25838(16) 0.0528(8) Uani 1 1 d . . . . .
H48A H 0.4857 0.8133 0.2933 0.079 Uiso 1 1 calc R U . . .
H48B H 0.5207 0.8660 0.2313 0.079 Uiso 1 1 calc R U . . .
H48C H 0.6266 0.8480 0.2815 0.079 Uiso 1 1 calc R U . . .
N6 N 0.8179(5) 0.3703(4) 0.0764(2) 0.0998(14) Uani 1 1 d . . . . .
C49 C 0.7753(4) 0.3932(3) 0.1249(2) 0.0583(8) Uani 1 1 d . . . . .
C50 C 0.7209(3) 0.4217(4) 0.1885(2) 0.0610(9) Uani 1 1 d . . . . .
H50A H 0.6753 0.3459 0.1952 0.092 Uiso 1 1 calc R U . . .
H50B H 0.6641 0.4714 0.1845 0.092 Uiso 1 1 calc R U . . .
H50C H 0.7867 0.4671 0.2282 0.092 Uiso 1 1 calc R U . . .
N7 N 0.4214(3) -0.0686(3) 0.4064(2) 0.0755(10) Uani 1 1 d . . . . .
C51 C 0.4914(3) 0.0245(3) 0.41742(18) 0.0555(8) Uani 1 1 d . . . . .
C52 C 0.5813(4) 0.1404(4) 0.4323(2) 0.0773(12) Uani 1 1 d . . . . .
H52A H 0.6038 0.1788 0.4827 0.116 Uiso 1 1 calc R U . . .
H52B H 0.5462 0.1932 0.4121 0.116 Uiso 1 1 calc R U . . .
H52C H 0.6553 0.1282 0.4123 0.116 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 O2 2.0752(15) . ?
Mn1 O1 2.0954(15) . ?
Mn1 N2 2.1959(17) . ?
Mn1 N4 2.2077(19) . ?
Mn1 Cl1 2.4492(7) . ?
Cl1 Mn2 2.4659(7) . ?
Mn2 Cl3 2.3430(7) . ?
Mn2 Cl4 2.3502(9) . ?
Mn2 Cl2 2.3542(7) . ?
O1 C1 1.306(2) . ?
C1 C2 1.426(3) . ?
C1 C6 1.438(3) . ?
C2 C3 1.399(3) . ?
C2 C46 1.456(3) . ?
C3 C4 1.402(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(3) . ?
C4 C7 1.510(3) . ?
C5 C6 1.416(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.429(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.310(3) . ?
C8 H8 0.9500 . ?
N1 C9 1.422(3) . ?
N1 H1 0.85(3) . ?
C9 C10 1.404(3) . ?
C9 C14 1.408(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.518(3) . ?
C15 C16 1.553(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.510(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.406(3) . ?
C17 C22 1.410(3) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9500 . ?
C22 N2 1.454(2) . ?
N2 C23 1.292(3) . ?
C23 C24 1.461(3) . ?
C23 H23 0.9500 . ?
O2 C29 1.294(2) . ?
C24 C25 1.399(3) . ?
C24 C29 1.439(3) . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 C30 1.508(3) . ?
C27 C28 1.413(3) . ?
C27 H27 0.9500 . ?
C28 C31 1.429(3) . ?
C28 C29 1.437(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.302(3) . ?
C31 H31 0.9500 . ?
N3 C32 1.421(2) . ?
N3 H3 0.83(3) . ?
C32 C37 1.400(3) . ?
C32 C33 1.401(3) . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.514(3) . ?
C38 C39 1.544(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.510(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.405(3) . ?
C40 C45 1.407(3) . ?
C41 C42 1.387(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.393(3) . ?
C44 H44 0.9500 . ?
C45 N4 1.449(3) . ?
N4 C46 1.297(3) . ?
C46 H46 0.9500 . ?
N5 C47 1.132(4) . ?
C47 C48 1.463(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N6 C49 1.125(5) . ?
C49 C50 1.465(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N7 C51 1.147(5) . ?
C51 C52 1.440(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O2 Mn1 O1 173.94(6) . . ?
O2 Mn1 N2 86.37(6) . . ?
O1 Mn1 N2 91.69(6) . . ?
O2 Mn1 N4 90.65(6) . . ?
O1 Mn1 N4 84.91(6) . . ?
N2 Mn1 N4 114.30(7) . . ?
O2 Mn1 Cl1 94.88(5) . . ?
O1 Mn1 Cl1 90.90(5) . . ?
N2 Mn1 Cl1 126.26(5) . . ?
N4 Mn1 Cl1 119.39(5) . . ?
Mn1 Cl1 Mn2 109.02(2) . . ?
Cl3 Mn2 Cl4 115.54(3) . . ?
Cl3 Mn2 Cl2 112.53(3) . . ?
Cl4 Mn2 Cl2 107.57(3) . . ?
Cl3 Mn2 Cl1 106.98(3) . . ?
Cl4 Mn2 Cl1 105.77(3) . . ?
Cl2 Mn2 Cl1 108.02(3) . . ?
C1 O1 Mn1 132.25(13) . . ?
O1 C1 C2 122.78(17) . . ?
O1 C1 C6 119.90(19) . . ?
C2 C1 C6 117.32(19) . . ?
C3 C2 C1 119.16(19) . . ?
C3 C2 C46 115.92(19) . . ?
C1 C2 C46 124.91(19) . . ?
C2 C3 C4 123.7(2) . . ?
C2 C3 H3A 118.1 . . ?
C4 C3 H3A 118.1 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C7 122.5(2) . . ?
C3 C4 C7 120.3(2) . . ?
C4 C5 C6 121.91(19) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C8 117.92(18) . . ?
C5 C6 C1 120.37(19) . . ?
C8 C6 C1 121.71(19) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 122.48(18) . . ?
N1 C8 H8 118.8 . . ?
C6 C8 H8 118.8 . . ?
C8 N1 C9 128.30(18) . . ?
C8 N1 H1 110.3(18) . . ?
C9 N1 H1 121.4(18) . . ?
C10 C9 C14 120.9(2) . . ?
C10 C9 N1 120.8(2) . . ?
C14 C9 N1 118.32(18) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 122.0(2) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C9 117.43(19) . . ?
C13 C14 C15 118.7(2) . . ?
C9 C14 C15 123.84(19) . . ?
C14 C15 C16 112.86(17) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 112.13(18) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C22 117.7(2) . . ?
C18 C17 C16 119.4(2) . . ?
C22 C17 C16 122.83(18) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 121.01(19) . . ?
C21 C22 N2 118.46(19) . . ?
C17 C22 N2 120.50(19) . . ?
C23 N2 C22 114.91(17) . . ?
C23 N2 Mn1 123.80(13) . . ?
C22 N2 Mn1 119.65(13) . . ?
N2 C23 C24 127.98(18) . . ?
N2 C23 H23 116.0 . . ?
C24 C23 H23 116.0 . . ?
C29 O2 Mn1 131.86(12) . . ?
C25 C24 C29 119.39(18) . . ?
C25 C24 C23 115.86(18) . . ?
C29 C24 C23 124.75(18) . . ?
C26 C25 C24 124.01(19) . . ?
C26 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
C27 C26 C25 117.11(19) . . ?
C27 C26 C30 121.3(2) . . ?
C25 C26 C30 121.59(19) . . ?
C26 C27 C28 121.75(19) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C31 117.10(17) . . ?
C27 C28 C29 121.20(17) . . ?
C31 C28 C29 121.69(18) . . ?
O2 C29 C28 120.46(17) . . ?
O2 C29 C24 123.06(17) . . ?
C28 C29 C24 116.47(18) . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C28 123.00(18) . . ?
N3 C31 H31 118.5 . . ?
C28 C31 H31 118.5 . . ?
C31 N3 C32 127.94(18) . . ?
C31 N3 H3 113.4(18) . . ?
C32 N3 H3 118.6(18) . . ?
C37 C32 C33 121.45(18) . . ?
C37 C32 N3 117.39(18) . . ?
C33 C32 N3 121.14(19) . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.13(19) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C32 C37 C36 117.29(19) . . ?
C32 C37 C38 123.30(18) . . ?
C36 C37 C38 119.40(19) . . ?
C37 C38 C39 114.95(19) . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
C39 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C40 C39 C38 116.33(19) . . ?
C40 C39 H39A 108.2 . . ?
C38 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C38 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C41 C40 C45 117.1(2) . . ?
C41 C40 C39 120.2(2) . . ?
C45 C40 C39 122.7(2) . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.2(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.5(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 121.2(2) . . ?
C44 C45 N4 117.53(19) . . ?
C40 C45 N4 121.3(2) . . ?
C46 N4 C45 114.72(19) . . ?
C46 N4 Mn1 124.85(14) . . ?
C45 N4 Mn1 118.32(14) . . ?
N4 C46 C2 127.7(2) . . ?
N4 C46 H46 116.1 . . ?
C2 C46 H46 116.1 . . ?
N5 C47 C48 179.3(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 C50 179.1(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 C52 178.6(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Mn1 O1 C1 C2 -15.1(3) . . . . ?
Mn1 O1 C1 C6 164.91(14) . . . . ?
O1 C1 C2 C3 -174.95(18) . . . . ?
C6 C1 C2 C3 5.0(3) . . . . ?
O1 C1 C2 C46 3.7(3) . . . . ?
C6 C1 C2 C46 -176.35(19) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C46 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 C5 -3.5(3) . . . . ?
C2 C3 C4 C7 175.7(2) . . . . ?
C3 C4 C5 C6 3.2(3) . . . . ?
C7 C4 C5 C6 -176.0(2) . . . . ?
C4 C5 C6 C8 -179.4(2) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
O1 C1 C6 C5 174.67(18) . . . . ?
C2 C1 C6 C5 -5.3(3) . . . . ?
O1 C1 C6 C8 -4.8(3) . . . . ?
C2 C1 C6 C8 175.29(18) . . . . ?
C5 C6 C8 N1 -176.97(18) . . . . ?
C1 C6 C8 N1 2.5(3) . . . . ?
C6 C8 N1 C9 -179.26(19) . . . . ?
C8 N1 C9 C10 -8.7(3) . . . . ?
C8 N1 C9 C14 171.11(19) . . . . ?
C14 C9 C10 C11 0.5(3) . . . . ?
N1 C9 C10 C11 -179.71(19) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 1.0(3) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C9 -1.4(3) . . . . ?
C12 C13 C14 C15 -178.2(2) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
N1 C9 C14 C13 -178.93(19) . . . . ?
C10 C9 C14 C15 177.57(19) . . . . ?
N1 C9 C14 C15 -2.3(3) . . . . ?
C13 C14 C15 C16 83.4(2) . . . . ?
C9 C14 C15 C16 -93.2(2) . . . . ?
C14 C15 C16 C17 63.0(2) . . . . ?
C15 C16 C17 C18 -80.6(2) . . . . ?
C15 C16 C17 C22 95.5(2) . . . . ?
C22 C17 C18 C19 -4.1(3) . . . . ?
C16 C17 C18 C19 172.1(2) . . . . ?
C17 C18 C19 C20 2.8(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C22 -1.8(4) . . . . ?
C20 C21 C22 C17 0.4(3) . . . . ?
C20 C21 C22 N2 -177.6(2) . . . . ?
C18 C17 C22 C21 2.5(3) . . . . ?
C16 C17 C22 C21 -173.7(2) . . . . ?
C18 C17 C22 N2 -179.51(18) . . . . ?
C16 C17 C22 N2 4.4(3) . . . . ?
C21 C22 N2 C23 -78.9(3) . . . . ?
C17 C22 N2 C23 103.1(2) . . . . ?
C21 C22 N2 Mn1 87.1(2) . . . . ?
C17 C22 N2 Mn1 -91.0(2) . . . . ?
C22 N2 C23 C24 177.0(2) . . . . ?
Mn1 N2 C23 C24 11.7(3) . . . . ?
N2 C23 C24 C25 177.7(2) . . . . ?
N2 C23 C24 C29 -2.2(4) . . . . ?
C29 C24 C25 C26 0.0(3) . . . . ?
C23 C24 C25 C26 -179.9(2) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
C24 C25 C26 C30 177.8(2) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C30 C26 C27 C28 -178.1(2) . . . . ?
C26 C27 C28 C31 -178.6(2) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
Mn1 O2 C29 C28 167.70(14) . . . . ?
Mn1 O2 C29 C24 -11.3(3) . . . . ?
C27 C28 C29 O2 178.6(2) . . . . ?
C31 C28 C29 O2 -2.3(3) . . . . ?
C27 C28 C29 C24 -2.4(3) . . . . ?
C31 C28 C29 C24 176.73(19) . . . . ?
C25 C24 C29 O2 -178.9(2) . . . . ?
C23 C24 C29 O2 1.0(3) . . . . ?
C25 C24 C29 C28 2.0(3) . . . . ?
C23 C24 C29 C28 -178.0(2) . . . . ?
C27 C28 C31 N3 -178.1(2) . . . . ?
C29 C28 C31 N3 2.7(3) . . . . ?
C28 C31 N3 C32 -179.3(2) . . . . ?
C31 N3 C32 C37 168.7(2) . . . . ?
C31 N3 C32 C33 -12.8(3) . . . . ?
C37 C32 C33 C34 1.0(3) . . . . ?
N3 C32 C33 C34 -177.3(2) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C33 C34 C35 C36 -2.1(4) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C33 C32 C37 C36 -2.1(3) . . . . ?
N3 C32 C37 C36 176.38(19) . . . . ?
C33 C32 C37 C38 177.4(2) . . . . ?
N3 C32 C37 C38 -4.2(3) . . . . ?
C35 C36 C37 C32 1.0(3) . . . . ?
C35 C36 C37 C38 -178.5(2) . . . . ?
C32 C37 C38 C39 -86.4(3) . . . . ?
C36 C37 C38 C39 93.1(2) . . . . ?
C37 C38 C39 C40 64.7(2) . . . . ?
C38 C39 C40 C41 -80.5(3) . . . . ?
C38 C39 C40 C45 100.5(2) . . . . ?
C45 C40 C41 C42 -2.8(3) . . . . ?
C39 C40 C41 C42 178.2(2) . . . . ?
C40 C41 C42 C43 2.5(4) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C43 C44 C45 C40 0.6(4) . . . . ?
C43 C44 C45 N4 -177.4(2) . . . . ?
C41 C40 C45 C44 1.3(3) . . . . ?
C39 C40 C45 C44 -179.8(2) . . . . ?
C41 C40 C45 N4 179.2(2) . . . . ?
C39 C40 C45 N4 -1.8(3) . . . . ?
C44 C45 N4 C46 -74.1(3) . . . . ?
C40 C45 N4 C46 107.8(2) . . . . ?
C44 C45 N4 Mn1 90.2(2) . . . . ?
C40 C45 N4 Mn1 -87.8(2) . . . . ?
C45 N4 C46 C2 174.1(2) . . . . ?
Mn1 N4 C46 C2 11.0(3) . . . . ?
C3 C2 C46 N4 176.1(2) . . . . ?
C1 C2 C46 N4 -2.6(3) . . . . ?

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 H1 O1 0.85(3) 1.85(3) 2.600(2) 146(2) .
N3 H3 O2 0.83(3) 1.93(3) 2.621(2) 140(2) .
C21 H21 Cl4 0.95 2.85 3.750(3) 159.1 1_655
C31 H31 Cl2 0.95 2.61 3.524(2) 162.2 2_566
C33 H33 Cl2 0.95 2.94 3.886(2) 171.7 2_566
C48 H48A N7 0.98 2.59 3.457(5) 147.8 1_565
C48 H48B Cl4 0.98 2.96 3.795(3) 144.2 1_665
C48 H48C Cl3 0.98 2.87 3.744(3) 148.4 1_665
C50 H50A Cl4 0.98 2.96 3.934(4) 172.2 1_655
C50 H50B N5 0.98 2.55 3.529(5) 177.4 .
C52 H52C Cl3 0.98 2.79 3.763(4) 169.8 1_655

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.069

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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 1415951'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C52 H52 Cl Mn N4 O2, C2 H3 Cl3 Mn N'
_chemical_formula_sum            'C54 H55 Cl4 Mn2 N5 O2'
_chemical_formula_weight         1057.71

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.7462(3)
_cell_length_b                   12.3269(5)
_cell_length_c                   21.8883(7)
_cell_angle_alpha                84.265(3)
_cell_angle_beta                 89.403(2)
_cell_angle_gamma                66.420(3)
_cell_volume                     2642.70(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9462
_cell_measurement_theta_min      3.3120
_cell_measurement_theta_max      28.6930

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            25184
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12137
_reflns_number_gt                8754
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
Olex2 1.2 
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+0.0898P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12137
_refine_ls_number_parameters     642
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.67087(3) 0.28287(3) 0.17382(2) 0.03123(9) Uani 1 1 d . . . . .
Mn2 Mn 0.34897(4) 0.77341(3) 0.37599(2) 0.04544(11) Uani 1 1 d . . . . .
Cl1 Cl 0.84570(5) 0.28385(6) 0.10595(3) 0.04667(16) Uani 1 1 d . . . . .
Cl2 Cl 0.25283(7) 0.90983(6) 0.44705(3) 0.06000(19) Uani 1 1 d . . . . .
Cl3 Cl 0.21334(7) 0.67879(6) 0.34739(3) 0.05662(18) Uani 1 1 d . . . . .
Cl4 Cl 0.45428(10) 0.83093(11) 0.29453(4) 0.1020(4) Uani 1 1 d . . . . .
O1 O 0.81476(13) 0.16390(13) 0.23720(7) 0.0331(3) Uani 1 1 d . . . . .
O2 O 0.51044(14) 0.40203(13) 0.11705(7) 0.0401(4) Uani 1 1 d . . . . .
N1 N 1.01003(17) 0.18062(16) 0.29789(9) 0.0338(4) Uani 1 1 d . . . . .
H1 H 0.952(2) 0.202(2) 0.2680(11) 0.041 Uiso 1 1 d . U . . .
N2 N 0.57469(15) 0.15192(16) 0.18809(8) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.41029(19) 0.40286(17) 0.01023(9) 0.0384(5) Uani 1 1 d . . . . .
H3 H 0.462(2) 0.375(2) 0.0392(11) 0.046 Uiso 1 1 d . U . . .
N4 N 0.58489(15) 0.41606(15) 0.24147(8) 0.0319(4) Uani 1 1 d . . . . .
N5 N 0.5093(2) 0.6394(2) 0.43649(12) 0.0609(6) Uani 1 1 d . . . . .
C1 C 0.81062(18) 0.08501(18) 0.28018(9) 0.0281(4) Uani 1 1 d . . . . .
C2 C 0.90836(18) 0.04386(18) 0.32954(10) 0.0304(5) Uani 1 1 d . . . . .
C3 C 0.9057(2) -0.04183(19) 0.37653(10) 0.0345(5) Uani 1 1 d . . . . .
H3A H 0.9712 -0.0672 0.4082 0.041 Uiso 1 1 calc R U . . .
C4 C 0.8095(2) -0.08936(19) 0.37719(10) 0.0334(5) Uani 1 1 d . . . . .
C5 C 0.7133(2) -0.0475(2) 0.32896(10) 0.0355(5) Uani 1 1 d . . . . .
H5 H 0.6471 -0.0782 0.3286 0.043 Uiso 1 1 calc R U . . .
C6 C 0.70956(19) 0.03738(19) 0.28116(10) 0.0312(5) Uani 1 1 d . . . . .
C7 C 1.00132(19) 0.09662(19) 0.33657(10) 0.0343(5) Uani 1 1 d . . . . .
H7 H 1.0600 0.0699 0.3709 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6006(2) 0.0730(2) 0.23524(10) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.5419 0.0344 0.2402 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8060(2) -0.1841(2) 0.42731(10) 0.0393(5) Uani 1 1 d . . . . .
C10 C 0.9183(3) -0.2148(2) 0.47675(12) 0.0559(7) Uani 1 1 d . . . . .
H10A H 1.0054 -0.2473 0.4585 0.084 Uiso 1 1 calc R U . . .
H10B H 0.9111 -0.2722 0.5080 0.084 Uiso 1 1 calc R U . . .
H10C H 0.9086 -0.1440 0.4947 0.084 Uiso 1 1 calc R U . . .
C11 C 0.6680(3) -0.1372(2) 0.45781(12) 0.0554(7) Uani 1 1 d . . . . .
H11A H 0.6561 -0.0663 0.4762 0.083 Uiso 1 1 calc R U . . .
H11B H 0.6646 -0.1966 0.4889 0.083 Uiso 1 1 calc R U . . .
H11C H 0.5969 -0.1193 0.4274 0.083 Uiso 1 1 calc R U . . .
C12 C 0.8264(3) -0.2969(2) 0.39727(13) 0.0578(7) Uani 1 1 d . . . . .
H12A H 0.7534 -0.2798 0.3680 0.087 Uiso 1 1 calc R U . . .
H12B H 0.8275 -0.3581 0.4283 0.087 Uiso 1 1 calc R U . . .
H12C H 0.9112 -0.3233 0.3767 0.087 Uiso 1 1 calc R U . . .
C13 C 0.41140(19) 0.50369(18) 0.12320(10) 0.0313(5) Uani 1 1 d . . . . .
C14 C 0.39357(19) 0.56159(19) 0.17736(10) 0.0339(5) Uani 1 1 d . . . . .
C15 C 0.2837(2) 0.6708(2) 0.17987(11) 0.0437(6) Uani 1 1 d . . . . .
H15 H 0.2736 0.7075 0.2158 0.052 Uiso 1 1 calc R U . . .
C16 C 0.1884(2) 0.7283(2) 0.13221(11) 0.0432(6) Uani 1 1 d . . . . .
C17 C 0.2062(2) 0.6721(2) 0.07988(11) 0.0436(6) Uani 1 1 d . . . . .
H17 H 0.1449 0.7086 0.0469 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3138(2) 0.56093(19) 0.07395(10) 0.0353(5) Uani 1 1 d . . . . .
C19 C 0.4789(2) 0.5138(2) 0.23290(10) 0.0369(5) Uani 1 1 d . . . . .
H19 H 0.4538 0.5592 0.2659 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3196(2) 0.5078(2) 0.01945(10) 0.0406(5) Uani 1 1 d . . . . .
H20 H 0.2553 0.5498 -0.0118 0.049 Uiso 1 1 calc R U . . .
C21 C 0.0671(2) 0.8464(2) 0.14090(12) 0.0588(7) Uani 1 1 d D U . . .
C22 C -0.0241(12) 0.8169(11) 0.1888(6) 0.078(2) Uani 0.60(3) 1 d D U P A 1
H22A H -0.0530 0.7594 0.1745 0.118 Uiso 0.60(3) 1 calc R U P A 1
H22B H 0.0262 0.7850 0.2271 0.118 Uiso 0.60(3) 1 calc R U P A 1
H22C H -0.1021 0.8881 0.1947 0.118 Uiso 0.60(3) 1 calc R U P A 1
C23 C 0.1132(14) 0.9370(11) 0.1630(9) 0.092(3) Uani 0.60(3) 1 d D U P A 1
H23A H 0.1699 0.9549 0.1330 0.138 Uiso 0.60(3) 1 calc R U P A 1
H23B H 0.0354 1.0083 0.1689 0.138 Uiso 0.60(3) 1 calc R U P A 1
H23C H 0.1637 0.9052 0.2012 0.138 Uiso 0.60(3) 1 calc R U P A 1
C24 C -0.0164(16) 0.8972(16) 0.0798(4) 0.101(4) Uani 0.60(3) 1 d D U P A 1
H24A H -0.0453 0.8392 0.0660 0.152 Uiso 0.60(3) 1 calc R U P A 1
H24B H -0.0945 0.9681 0.0860 0.152 Uiso 0.60(3) 1 calc R U P A 1
H24C H 0.0390 0.9159 0.0493 0.152 Uiso 0.60(3) 1 calc R U P A 1
C22X C -0.0488(18) 0.818(2) 0.1677(11) 0.093(4) Uani 0.40(3) 1 d D U P A 2
H22D H -0.0180 0.7666 0.2053 0.140 Uiso 0.40(3) 1 calc R U P A 2
H22E H -0.1228 0.8903 0.1757 0.140 Uiso 0.40(3) 1 calc R U P A 2
H22F H -0.0787 0.7787 0.1389 0.140 Uiso 0.40(3) 1 calc R U P A 2
C23X C 0.1085(19) 0.9160(15) 0.1863(9) 0.077(4) Uani 0.40(3) 1 d D U P A 2
H23D H 0.1817 0.9345 0.1699 0.116 Uiso 0.40(3) 1 calc R U P A 2
H23E H 0.0321 0.9884 0.1922 0.116 Uiso 0.40(3) 1 calc R U P A 2
H23F H 0.1373 0.8681 0.2251 0.116 Uiso 0.40(3) 1 calc R U P A 2
C24X C 0.020(2) 0.9284(18) 0.0806(6) 0.079(4) Uani 0.40(3) 1 d D U P A 2
H24D H 0.0945 0.9455 0.0643 0.118 Uiso 0.40(3) 1 calc R U P A 2
H24E H -0.0093 0.8896 0.0515 0.118 Uiso 0.40(3) 1 calc R U P A 2
H24F H -0.0534 1.0012 0.0883 0.118 Uiso 0.40(3) 1 calc R U P A 2
C25 C 1.0900(2) 0.24636(19) 0.30735(10) 0.0335(5) Uani 1 1 d . . . . .
C26 C 1.2095(2) 0.1929(2) 0.34234(11) 0.0429(6) Uani 1 1 d . . . . .
H26 H 1.2391 0.1135 0.3582 0.052 Uiso 1 1 calc R U . . .
C27 C 1.2846(2) 0.2574(2) 0.35363(12) 0.0495(6) Uani 1 1 d . . . . .
H27 H 1.3650 0.2219 0.3771 0.059 Uiso 1 1 calc R U . . .
C28 C 1.2393(2) 0.3753(2) 0.32973(12) 0.0483(6) Uani 1 1 d . . . . .
H28 H 1.2885 0.4198 0.3378 0.058 Uiso 1 1 calc R U . . .
C29 C 1.1225(2) 0.4265(2) 0.29425(12) 0.0455(6) Uani 1 1 d . . . . .
H29 H 1.0945 0.5055 0.2779 0.055 Uiso 1 1 calc R U . . .
C30 C 1.0439(2) 0.3646(2) 0.28181(10) 0.0350(5) Uani 1 1 d . . . . .
C31 C 0.9136(2) 0.4284(2) 0.24343(11) 0.0402(5) Uani 1 1 d . . . . .
H31A H 0.8932 0.3703 0.2235 0.048 Uiso 1 1 calc R U . . .
H31B H 0.9271 0.4828 0.2116 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7910(2) 0.4986(2) 0.28127(12) 0.0458(6) Uani 1 1 d . . . . .
H32A H 0.8162 0.5483 0.3058 0.055 Uiso 1 1 calc R U . . .
H32B H 0.7171 0.5506 0.2533 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7414(2) 0.4213(2) 0.32287(10) 0.0373(5) Uani 1 1 d . . . . .
C34 C 0.64331(19) 0.38374(19) 0.30329(9) 0.0327(5) Uani 1 1 d . . . . .
C35 C 0.6031(2) 0.3087(2) 0.34240(11) 0.0411(6) Uani 1 1 d . . . . .
H35 H 0.5373 0.2847 0.3289 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6593(2) 0.2694(2) 0.40098(11) 0.0505(7) Uani 1 1 d . . . . .
H36 H 0.6319 0.2190 0.4268 0.061 Uiso 1 1 calc R U . . .
C37 C 0.7563(2) 0.3054(2) 0.42071(11) 0.0540(7) Uani 1 1 d . . . . .
H37 H 0.7954 0.2789 0.4600 0.065 Uiso 1 1 calc R U . . .
C38 C 0.7953(2) 0.3804(2) 0.38248(11) 0.0483(6) Uani 1 1 d . . . . .
H38 H 0.8600 0.4048 0.3968 0.058 Uiso 1 1 calc R U . . .
C39 C 0.4548(2) 0.1714(2) 0.15179(10) 0.0363(5) Uani 1 1 d . . . . .
C40 C 0.3293(2) 0.2189(3) 0.17803(12) 0.0663(9) Uani 1 1 d . . . . .
H40 H 0.3232 0.2376 0.2184 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2125(3) 0.2386(3) 0.14432(14) 0.0817(11) Uani 1 1 d . . . . .
H41 H 0.1282 0.2715 0.1619 0.098 Uiso 1 1 calc R U . . .
C42 C 0.2206(2) 0.2099(3) 0.08528(13) 0.0619(8) Uani 1 1 d . . . . .
H42 H 0.1423 0.2226 0.0627 0.074 Uiso 1 1 calc R U . . .
C43 C 0.3456(2) 0.1621(2) 0.05966(11) 0.0425(6) Uani 1 1 d . . . . .
H43 H 0.3506 0.1421 0.0196 0.051 Uiso 1 1 calc R U . . .
C44 C 0.4655(2) 0.14263(19) 0.09180(10) 0.0339(5) Uani 1 1 d . . . . .
C45 C 0.6005(2) 0.0888(2) 0.06182(11) 0.0430(6) Uani 1 1 d . . . . .
H45A H 0.6022 0.0219 0.0414 0.052 Uiso 1 1 calc R U . . .
H45B H 0.6715 0.0578 0.0937 0.052 Uiso 1 1 calc R U . . .
C46 C 0.6340(2) 0.1732(2) 0.01504(11) 0.0443(6) Uani 1 1 d . . . . .
H46A H 0.6383 0.2377 0.0357 0.053 Uiso 1 1 calc R U . . .
H46B H 0.7230 0.1304 -0.0009 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5321(2) 0.2249(2) -0.03784(10) 0.0413(5) Uani 1 1 d . . . . .
C48 C 0.4229(2) 0.3354(2) -0.03943(10) 0.0406(5) Uani 1 1 d . . . . .
C49 C 0.3265(3) 0.3757(2) -0.08785(12) 0.0554(7) Uani 1 1 d . . . . .
H49 H 0.2546 0.4498 -0.0886 0.066 Uiso 1 1 calc R U . . .
C50 C 0.3382(3) 0.3060(3) -0.13418(13) 0.0670(8) Uani 1 1 d . . . . .
H50 H 0.2732 0.3326 -0.1661 0.080 Uiso 1 1 calc R U . . .
C51 C 0.4441(3) 0.1981(3) -0.13405(12) 0.0662(8) Uani 1 1 d . . . . .
H51 H 0.4511 0.1511 -0.1657 0.079 Uiso 1 1 calc R U . . .
C52 C 0.5413(3) 0.1585(2) -0.08688(12) 0.0550(7) Uani 1 1 d . . . . .
H52 H 0.6146 0.0856 -0.0879 0.066 Uiso 1 1 calc R U . . .
C53 C 0.5867(3) 0.5919(2) 0.47504(13) 0.0528(7) Uani 1 1 d . . . . .
C54 C 0.6841(3) 0.5344(3) 0.52529(14) 0.0754(9) Uani 1 1 d . . . . .
H54A H 0.7490 0.4593 0.5145 0.113 Uiso 1 1 calc R U . . .
H54B H 0.6378 0.5214 0.5612 0.113 Uiso 1 1 calc R U . . .
H54C H 0.7302 0.5841 0.5336 0.113 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 O1 2.0712(13) . ?
Mn1 O2 2.0803(14) . ?
Mn1 N4 2.2328(17) . ?
Mn1 N2 2.2359(18) . ?
Mn1 Cl1 2.3860(6) . ?
Mn2 N5 2.187(2) . ?
Mn2 Cl4 2.3043(9) . ?
Mn2 Cl3 2.3241(7) . ?
Mn2 Cl2 2.3269(8) . ?
O1 C1 1.298(2) . ?
O2 C13 1.298(2) . ?
N1 C7 1.303(3) . ?
N1 C25 1.426(3) . ?
N1 H1 0.85(2) . ?
N2 C8 1.295(3) . ?
N2 C39 1.444(2) . ?
N3 C20 1.305(3) . ?
N3 C48 1.407(3) . ?
N3 H3 0.80(2) . ?
N4 C19 1.283(2) . ?
N4 C34 1.447(2) . ?
N5 C53 1.128(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.425(3) . ?
C2 C3 1.407(3) . ?
C2 C7 1.410(3) . ?
C3 C4 1.377(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(3) . ?
C4 C9 1.532(3) . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 C8 1.449(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C12 1.533(3) . ?
C9 C10 1.533(3) . ?
C9 C11 1.533(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.416(3) . ?
C13 C18 1.428(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.454(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(3) . ?
C16 C21 1.544(3) . ?
C17 C18 1.413(3) . ?
C17 H17 0.9300 . ?
C18 C20 1.406(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.511(8) . ?
C21 C22X 1.520(10) . ?
C21 C24X 1.535(10) . ?
C21 C22 1.541(7) . ?
C21 C24 1.548(7) . ?
C21 C23X 1.552(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22X H22D 0.9600 . ?
C22X H22E 0.9600 . ?
C22X H22F 0.9600 . ?
C23X H23D 0.9600 . ?
C23X H23E 0.9600 . ?
C23X H23F 0.9600 . ?
C24X H24D 0.9600 . ?
C24X H24E 0.9600 . ?
C24X H24F 0.9600 . ?
C25 C26 1.382(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.379(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.366(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.516(3) . ?
C31 C32 1.542(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.497(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.393(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.389(3) . ?
C35 C36 1.379(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.374(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.382(3) . ?
C39 C44 1.386(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.372(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.397(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.507(3) . ?
C45 C46 1.531(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.506(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C52 1.393(3) . ?
C47 C48 1.394(3) . ?
C48 C49 1.396(3) . ?
C49 C50 1.366(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.362(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.381(4) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.443(4) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

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
O1 Mn1 O2 173.72(6) . . ?
O1 Mn1 N4 92.52(6) . . ?
O2 Mn1 N4 83.97(6) . . ?
O1 Mn1 N2 83.42(6) . . ?
O2 Mn1 N2 92.68(6) . . ?
N4 Mn1 N2 107.74(6) . . ?
O1 Mn1 Cl1 90.53(4) . . ?
O2 Mn1 Cl1 95.74(5) . . ?
N4 Mn1 Cl1 122.79(5) . . ?
N2 Mn1 Cl1 129.34(5) . . ?
N5 Mn2 Cl4 106.96(7) . . ?
N5 Mn2 Cl3 105.24(7) . . ?
Cl4 Mn2 Cl3 113.30(3) . . ?
N5 Mn2 Cl2 97.64(7) . . ?
Cl4 Mn2 Cl2 116.99(4) . . ?
Cl3 Mn2 Cl2 114.37(3) . . ?
C1 O1 Mn1 132.89(12) . . ?
C13 O2 Mn1 134.55(13) . . ?
C7 N1 C25 125.39(19) . . ?
C7 N1 H1 113.1(15) . . ?
C25 N1 H1 120.8(15) . . ?
C8 N2 C39 115.28(18) . . ?
C8 N2 Mn1 124.02(14) . . ?
C39 N2 Mn1 119.06(14) . . ?
C20 N3 C48 130.0(2) . . ?
C20 N3 H3 110.5(18) . . ?
C48 N3 H3 119.5(18) . . ?
C19 N4 C34 115.93(18) . . ?
C19 N4 Mn1 126.19(14) . . ?
C34 N4 Mn1 117.44(12) . . ?
C53 N5 Mn2 164.2(2) . . ?
O1 C1 C2 119.98(17) . . ?
O1 C1 C6 122.89(17) . . ?
C2 C1 C6 117.12(18) . . ?
C3 C2 C7 117.80(18) . . ?
C3 C2 C1 120.83(18) . . ?
C7 C2 C1 121.02(19) . . ?
C4 C3 C2 122.25(19) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C3 C4 C5 116.4(2) . . ?
C3 C4 C9 123.13(18) . . ?
C5 C4 C9 120.43(18) . . ?
C4 C5 C6 124.35(19) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C5 C6 C1 118.99(18) . . ?
C5 C6 C8 117.24(18) . . ?
C1 C6 C8 123.76(19) . . ?
N1 C7 C2 123.99(19) . . ?
N1 C7 H7 118.0 . . ?
C2 C7 H7 118.0 . . ?
N2 C8 C6 128.1(2) . . ?
N2 C8 H8 115.9 . . ?
C6 C8 H8 115.9 . . ?
C4 C9 C12 108.4(2) . . ?
C4 C9 C10 111.81(18) . . ?
C12 C9 C10 108.8(2) . . ?
C4 C9 C11 109.01(19) . . ?
C12 C9 C11 110.2(2) . . ?
C10 C9 C11 108.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 123.05(18) . . ?
O2 C13 C18 119.55(19) . . ?
C14 C13 C18 117.40(18) . . ?
C15 C14 C13 119.05(19) . . ?
C15 C14 C19 116.0(2) . . ?
C13 C14 C19 124.88(19) . . ?
C16 C15 C14 124.3(2) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C17 C16 C15 116.4(2) . . ?
C17 C16 C21 123.5(2) . . ?
C15 C16 C21 120.1(2) . . ?
C16 C17 C18 122.7(2) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C20 C18 C17 118.4(2) . . ?
C20 C18 C13 121.49(19) . . ?
C17 C18 C13 120.1(2) . . ?
N4 C19 C14 127.3(2) . . ?
N4 C19 H19 116.3 . . ?
C14 C19 H19 116.3 . . ?
N3 C20 C18 123.6(2) . . ?
N3 C20 H20 118.2 . . ?
C18 C20 H20 118.2 . . ?
C22X C21 C24X 110.5(8) . . ?
C23 C21 C22 109.9(6) . . ?
C23 C21 C16 111.7(6) . . ?
C22X C21 C16 108.6(9) . . ?
C24X C21 C16 112.3(8) . . ?
C22 C21 C16 107.0(5) . . ?
C23 C21 C24 110.0(6) . . ?
C22 C21 C24 108.3(6) . . ?
C16 C21 C24 109.9(6) . . ?
C22X C21 C23X 108.7(9) . . ?
C24X C21 C23X 106.7(8) . . ?
C16 C21 C23X 109.9(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22X H22D 109.5 . . ?
C21 C22X H22E 109.5 . . ?
H22D C22X H22E 109.5 . . ?
C21 C22X H22F 109.5 . . ?
H22D C22X H22F 109.5 . . ?
H22E C22X H22F 109.5 . . ?
C21 C23X H23D 109.5 . . ?
C21 C23X H23E 109.5 . . ?
H23D C23X H23E 109.5 . . ?
C21 C23X H23F 109.5 . . ?
H23D C23X H23F 109.5 . . ?
H23E C23X H23F 109.5 . . ?
C21 C24X H24D 109.5 . . ?
C21 C24X H24E 109.5 . . ?
H24D C24X H24E 109.5 . . ?
C21 C24X H24F 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 109.5 . . ?
C26 C25 C30 121.54(19) . . ?
C26 C25 N1 119.6(2) . . ?
C30 C25 N1 118.80(18) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.4(2) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 122.2(2) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 116.8(2) . . ?
C29 C30 C31 119.2(2) . . ?
C25 C30 C31 124.02(19) . . ?
C30 C31 C32 113.25(19) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 113.78(19) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 117.1(2) . . ?
C38 C33 C32 121.0(2) . . ?
C34 C33 C32 121.9(2) . . ?
C35 C34 C33 120.3(2) . . ?
C35 C34 N4 117.65(19) . . ?
C33 C34 N4 121.9(2) . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 119.2(2) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 122.4(2) . . ?
C37 C38 H38 118.8 . . ?
C33 C38 H38 118.8 . . ?
C40 C39 C44 120.65(19) . . ?
C40 C39 N2 118.8(2) . . ?
C44 C39 N2 120.55(18) . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 119.3(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 122.1(2) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C39 C44 C43 117.5(2) . . ?
C39 C44 C45 122.36(18) . . ?
C43 C44 C45 120.1(2) . . ?
C44 C45 C46 115.51(19) . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 113.27(19) . . ?
C47 C46 H46A 108.9 . . ?
C45 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C52 C47 C48 117.1(2) . . ?
C52 C47 C46 119.5(2) . . ?
C48 C47 C46 123.3(2) . . ?
C47 C48 C49 120.9(2) . . ?
C47 C48 N3 118.0(2) . . ?
C49 C48 N3 121.1(2) . . ?
C50 C49 C48 119.8(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 120.6(3) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 119.9(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C47 121.6(3) . . ?
C51 C52 H52 119.2 . . ?
C47 C52 H52 119.2 . . ?
N5 C53 C54 178.2(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
Mn1 O1 C1 C2 -158.87(14) . . . . ?
Mn1 O1 C1 C6 20.1(3) . . . . ?
O1 C1 C2 C3 -179.88(19) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
O1 C1 C2 C7 7.1(3) . . . . ?
C6 C1 C2 C7 -171.95(19) . . . . ?
C7 C2 C3 C4 173.1(2) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C9 179.0(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C9 C4 C5 C6 -179.3(2) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C8 -178.7(2) . . . . ?
O1 C1 C6 C5 179.69(19) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
O1 C1 C6 C8 -1.0(3) . . . . ?
C2 C1 C6 C8 178.04(19) . . . . ?
C25 N1 C7 C2 171.5(2) . . . . ?
C3 C2 C7 N1 -176.9(2) . . . . ?
C1 C2 C7 N1 -3.7(3) . . . . ?
C39 N2 C8 C6 -177.5(2) . . . . ?
Mn1 N2 C8 C6 -12.3(3) . . . . ?
C5 C6 C8 N2 177.9(2) . . . . ?
C1 C6 C8 N2 -1.4(4) . . . . ?
C3 C4 C9 C12 -117.8(2) . . . . ?
C5 C4 C9 C12 61.7(3) . . . . ?
C3 C4 C9 C10 2.1(3) . . . . ?
C5 C4 C9 C10 -178.4(2) . . . . ?
C3 C4 C9 C11 122.3(2) . . . . ?
C5 C4 C9 C11 -58.2(3) . . . . ?
Mn1 O2 C13 C14 1.5(3) . . . . ?
Mn1 O2 C13 C18 -177.80(14) . . . . ?
O2 C13 C14 C15 -179.9(2) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
O2 C13 C14 C19 -2.4(3) . . . . ?
C18 C13 C14 C19 176.9(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C19 C14 C15 C16 -177.6(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C14 C15 C16 C21 177.3(2) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C21 C16 C17 C18 -176.5(2) . . . . ?
C16 C17 C18 C20 177.0(2) . . . . ?
C16 C17 C18 C13 -1.4(4) . . . . ?
O2 C13 C18 C20 2.2(3) . . . . ?
C14 C13 C18 C20 -177.2(2) . . . . ?
O2 C13 C18 C17 -179.5(2) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C34 N4 C19 C14 -174.0(2) . . . . ?
Mn1 N4 C19 C14 -1.9(3) . . . . ?
C15 C14 C19 N4 -179.7(2) . . . . ?
C13 C14 C19 N4 2.8(4) . . . . ?
C48 N3 C20 C18 174.9(2) . . . . ?
C17 C18 C20 N3 -176.4(2) . . . . ?
C13 C18 C20 N3 2.0(4) . . . . ?
C17 C16 C21 C23 -129.9(8) . . . . ?
C15 C16 C21 C23 52.8(9) . . . . ?
C17 C16 C21 C22X 88.8(11) . . . . ?
C15 C16 C21 C22X -88.4(11) . . . . ?
C17 C16 C21 C24X -33.7(11) . . . . ?
C15 C16 C21 C24X 149.1(10) . . . . ?
C17 C16 C21 C22 109.7(6) . . . . ?
C15 C16 C21 C22 -67.5(7) . . . . ?
C17 C16 C21 C24 -7.7(10) . . . . ?
C15 C16 C21 C24 175.1(9) . . . . ?
C17 C16 C21 C23X -152.4(10) . . . . ?
C15 C16 C21 C23X 30.4(10) . . . . ?
C7 N1 C25 C26 30.9(3) . . . . ?
C7 N1 C25 C30 -147.9(2) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
N1 C25 C26 C27 -177.5(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C27 C28 C29 C30 1.3(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C28 C29 C30 C31 178.4(2) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
N1 C25 C30 C29 177.5(2) . . . . ?
C26 C25 C30 C31 -179.6(2) . . . . ?
N1 C25 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C32 -84.4(3) . . . . ?
C25 C30 C31 C32 93.9(3) . . . . ?
C30 C31 C32 C33 -71.0(2) . . . . ?
C31 C32 C33 C38 88.6(3) . . . . ?
C31 C32 C33 C34 -89.1(2) . . . . ?
C38 C33 C34 C35 -0.1(3) . . . . ?
C32 C33 C34 C35 177.8(2) . . . . ?
C38 C33 C34 N4 -177.09(19) . . . . ?
C32 C33 C34 N4 0.7(3) . . . . ?
C19 N4 C34 C35 93.9(2) . . . . ?
Mn1 N4 C34 C35 -78.9(2) . . . . ?
C19 N4 C34 C33 -89.0(2) . . . . ?
Mn1 N4 C34 C33 98.2(2) . . . . ?
C33 C34 C35 C36 -0.4(3) . . . . ?
N4 C34 C35 C36 176.8(2) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C37 C38 C33 -1.0(4) . . . . ?
C34 C33 C38 C37 0.7(3) . . . . ?
C32 C33 C38 C37 -177.1(2) . . . . ?
C8 N2 C39 C40 65.1(3) . . . . ?
Mn1 N2 C39 C40 -101.0(2) . . . . ?
C8 N2 C39 C44 -114.7(2) . . . . ?
Mn1 N2 C39 C44 79.3(2) . . . . ?
C44 C39 C40 C41 -0.3(5) . . . . ?
N2 C39 C40 C41 180.0(3) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C40 C41 C42 C43 -0.5(5) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C40 C39 C44 C43 -0.7(4) . . . . ?
N2 C39 C44 C43 179.0(2) . . . . ?
C40 C39 C44 C45 -178.9(2) . . . . ?
N2 C39 C44 C45 0.9(3) . . . . ?
C42 C43 C44 C39 1.2(4) . . . . ?
C42 C43 C44 C45 179.4(2) . . . . ?
C39 C44 C45 C46 -105.0(3) . . . . ?
C43 C44 C45 C46 76.9(3) . . . . ?
C44 C45 C46 C47 -59.6(3) . . . . ?
C45 C46 C47 C52 -81.8(3) . . . . ?
C45 C46 C47 C48 95.1(3) . . . . ?
C52 C47 C48 C49 1.0(4) . . . . ?
C46 C47 C48 C49 -175.9(2) . . . . ?
C52 C47 C48 N3 178.8(2) . . . . ?
C46 C47 C48 N3 1.9(3) . . . . ?
C20 N3 C48 C47 179.2(2) . . . . ?
C20 N3 C48 C49 -3.0(4) . . . . ?
C47 C48 C49 C50 0.5(4) . . . . ?
N3 C48 C49 C50 -177.2(2) . . . . ?
C48 C49 C50 C51 -0.9(4) . . . . ?
C49 C50 C51 C52 -0.3(5) . . . . ?
C50 C51 C52 C47 1.9(4) . . . . ?
C48 C47 C52 C51 -2.2(4) . . . . ?
C46 C47 C52 C51 174.9(2) . . . . ?

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 H1 O1 0.85(2) 1.87(2) 2.582(2) 140(2) .
N3 H3 O2 0.80(2) 1.89(2) 2.581(2) 145(2) .
C7 H7 Cl2 0.93 2.67 3.535(2) 155.9 1_645
C20 H20 Cl1 0.93 2.66 3.511(2) 153.2 2_665
C26 H26 Cl2 0.93 2.97 3.843(2) 156.3 1_645

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.052

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_3.C2H6O
_database_code_depnum_ccdc_archive 'CCDC 1415952'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C42 H30 Cl2 Mn2 N4 O4, C3 H6 O'
_chemical_formula_sum            'C45 H36 Cl2 Mn2 N4 O5'
_chemical_formula_weight         893.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0062 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1449 0.1532 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3335 0.7034 '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                   11.3736(14)
_cell_length_b                   14.4597(18)
_cell_length_c                   26.105(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.577(3)
_cell_angle_gamma                90
_cell_volume                     4220.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    10661
_cell_measurement_theta_min      4.09
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.717
_shelx_estimated_absorpt_T_min   0.938
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.6931
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury Laboratory Station 9.8'
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22979
_diffrn_reflns_av_unetI/netI     0.1616
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        24.573
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8858
_reflns_number_gt                4928
_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       'Bruker SMART'
_computing_cell_refinement       'local programs'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_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)+(0.0865P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0050(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8858
_refine_ls_number_parameters     528
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0711
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_restrained_S_all      0.901
_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_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 0.18030(6) 0.13895(5) 0.66183(3) 0.0174(2) Uani 1 1 d . . . . .
Mn2 Mn 0.29901(6) -0.06077(5) 0.65762(3) 0.0171(2) Uani 1 1 d . . . . .
Cl1 Cl 0.08980(12) 0.09353(9) 0.73169(6) 0.0317(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38525(12) -0.05843(9) 0.74627(5) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.3439(3) 0.0836(2) 0.64758(13) 0.0194(8) Uani 1 1 d . . . . .
C1 C 0.4495(4) 0.1176(3) 0.64659(18) 0.0150(10) Uani 1 1 d . . . . .
C2 C 0.5336(4) 0.0684(3) 0.62190(18) 0.0164(10) Uani 1 1 d . . . . .
C3 C 0.6463(4) 0.1060(3) 0.62105(19) 0.0209(11) Uani 1 1 d . . . . .
H3 H 0.6992 0.0730 0.6034 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6842(4) 0.1888(3) 0.64463(19) 0.0217(11) Uani 1 1 d . . . . .
C5 C 0.6019(4) 0.2369(4) 0.6687(2) 0.0234(12) Uani 1 1 d . . . . .
H5 H 0.6257 0.2941 0.6854 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4869(4) 0.2042(3) 0.66923(18) 0.0163(10) Uani 1 1 d . . . . .
C7 C 0.5089(4) -0.0214(3) 0.59731(18) 0.0170(10) Uani 1 1 d . . . . .
H7 H 0.5627 -0.0418 0.5758 0.020 Uiso 1 1 calc R U . . .
C8 C 0.8096(4) 0.2258(4) 0.6460(2) 0.0285(13) Uani 1 1 d . . . . .
H8A H 0.8169 0.2481 0.6113 0.043 Uiso 1 1 calc R U . . .
H8B H 0.8678 0.1763 0.6566 0.043 Uiso 1 1 calc R U . . .
H8C H 0.8250 0.2769 0.6710 0.043 Uiso 1 1 calc R U . . .
C9 C 0.4142(4) 0.2607(3) 0.69738(19) 0.0205(11) Uani 1 1 d . . . . .
H9 H 0.4524 0.3122 0.7160 0.025 Uiso 1 1 calc R U . . .
N1 N 0.3023(4) 0.2477(3) 0.69952(16) 0.0193(9) Uani 1 1 d . . . . .
C10 C 0.2508(4) 0.3066(3) 0.73371(19) 0.0179(10) Uani 1 1 d . U . . .
C11 C 0.3085(4) 0.3337(3) 0.7825(2) 0.0223(11) Uani 1 1 d . . . . .
H11 H 0.3902 0.3183 0.7942 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2455(5) 0.3845(3) 0.8147(2) 0.0259(12) Uani 1 1 d . . . . .
H12 H 0.2844 0.4031 0.8485 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1278(5) 0.4068(3) 0.7972(2) 0.0251(12) Uani 1 1 d . . . . .
H13 H 0.0857 0.4408 0.8192 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0696(5) 0.3810(3) 0.7483(2) 0.0229(11) Uani 1 1 d . U . . .
H14 H -0.0118 0.3970 0.7363 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1328(4) 0.3309(3) 0.71681(18) 0.0170(9) Uani 1 1 d . U . . .
O2 O 0.0745(3) 0.2963(2) 0.66945(13) 0.0199(7) Uani 1 1 d . U . . .
C16 C 0.0928(4) 0.3427(3) 0.62446(18) 0.0197(11) Uani 1 1 d . . . . .
C17 C 0.1123(5) 0.4365(4) 0.6223(2) 0.0282(12) Uani 1 1 d . . . . .
H17 H 0.1201 0.4738 0.6527 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1204(6) 0.4751(4) 0.5742(2) 0.0404(15) Uani 1 1 d . . . . .
H18 H 0.1341 0.5396 0.5718 0.048 Uiso 1 1 calc R U . . .
C19 C 0.1088(6) 0.4215(4) 0.5302(2) 0.0421(16) Uani 1 1 d . . . . .
H19 H 0.1143 0.4492 0.4977 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0891(5) 0.3270(4) 0.5330(2) 0.0331(13) Uani 1 1 d . . . . .
H20 H 0.0808 0.2901 0.5024 0.040 Uiso 1 1 calc R U . . .
C21 C 0.0817(4) 0.2866(3) 0.5803(2) 0.0212(11) Uani 1 1 d . . . . .
N2 N 0.0713(3) 0.1890(3) 0.58850(16) 0.0183(9) Uani 1 1 d . . . . .
O3 O 0.1418(3) 0.0077(2) 0.62079(13) 0.0223(8) Uani 1 1 d . . . . .
C22 C 0.0415(4) -0.0183(3) 0.59269(18) 0.0169(10) Uani 1 1 d . . . . .
C23 C -0.0345(4) 0.0454(3) 0.55898(19) 0.0170(10) Uani 1 1 d . . . . .
C24 C -0.1378(4) 0.0151(3) 0.52738(19) 0.0204(11) Uani 1 1 d . . . . .
H24 H -0.1841 0.0582 0.5047 0.025 Uiso 1 1 calc R U . . .
C25 C -0.1777(4) -0.0768(3) 0.52723(19) 0.0211(11) Uani 1 1 d . . . . .
C26 C -0.1067(4) -0.1369(4) 0.56076(18) 0.0194(11) Uani 1 1 d . . . . .
H26 H -0.1333 -0.1989 0.5626 0.023 Uiso 1 1 calc R U . . .
C27 C 0.0012(4) -0.1118(3) 0.59188(19) 0.0199(11) Uani 1 1 d . . . . .
C28 C -0.0072(4) 0.1438(3) 0.55673(19) 0.0195(11) Uani 1 1 d . . . . .
H28 H -0.0525 0.1779 0.5288 0.023 Uiso 1 1 calc R U . . .
C29 C -0.2883(5) -0.1077(4) 0.4915(2) 0.0307(13) Uani 1 1 d . . . . .
H29A H -0.3112 -0.1692 0.5020 0.046 Uiso 1 1 calc R U . . .
H29B H -0.2732 -0.1104 0.4557 0.046 Uiso 1 1 calc R U . . .
H29C H -0.3532 -0.0639 0.4932 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0662(4) -0.1844(3) 0.62279(18) 0.0193(11) Uani 1 1 d . . . . .
H30 H 0.0251 -0.2415 0.6235 0.023 Uiso 1 1 calc R U . . .
N3 N 0.1726(4) -0.1812(3) 0.64934(15) 0.0182(9) Uani 1 1 d . . . . .
C31 C 0.2169(4) -0.2623(3) 0.67758(19) 0.0199(11) Uani 1 1 d . . . . .
C32 C 0.1484(4) -0.3158(3) 0.70601(18) 0.0202(11) Uani 1 1 d . . . . .
H32 H 0.0682 -0.2987 0.7069 0.024 Uiso 1 1 calc R U . . .
C33 C 0.1971(5) -0.3926(3) 0.7324(2) 0.0272(12) Uani 1 1 d . . . . .
H33 H 0.1496 -0.4290 0.7511 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3143(5) -0.4182(3) 0.7325(2) 0.0273(12) Uani 1 1 d . . . . .
H34 H 0.3469 -0.4716 0.7510 0.033 Uiso 1 1 calc R U . . .
C35 C 0.3847(5) -0.3645(4) 0.7048(2) 0.0255(12) Uani 1 1 d . . . . .
H35 H 0.4653 -0.3811 0.7042 0.031 Uiso 1 1 calc R U . . .
C36 C 0.3352(4) -0.2886(3) 0.67899(19) 0.0173(10) Uani 1 1 d . . . . .
O4 O 0.4038(3) -0.2295(2) 0.65308(13) 0.0205(8) Uani 1 1 d . . . . .
C37 C 0.3916(4) -0.2411(3) 0.59945(19) 0.0201(11) Uani 1 1 d . . . . .
C38 C 0.3694(5) -0.3254(4) 0.5740(2) 0.0307(13) Uani 1 1 d . . . . .
H38 H 0.3559 -0.3797 0.5926 0.037 Uiso 1 1 calc R U . . .
C39 C 0.3674(6) -0.3278(4) 0.5209(2) 0.0407(16) Uani 1 1 d . . . . .
H39 H 0.3507 -0.3847 0.5028 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3889(6) -0.2501(4) 0.4936(2) 0.0397(15) Uani 1 1 d . . . . .
H40 H 0.3895 -0.2539 0.4573 0.048 Uiso 1 1 calc R U . . .
C41 C 0.4099(5) -0.1654(4) 0.5197(2) 0.0263(12) Uani 1 1 d . . . . .
H41 H 0.4231 -0.1113 0.5009 0.032 Uiso 1 1 calc R U . . .
C42 C 0.4115(4) -0.1603(3) 0.57267(18) 0.0171(10) Uani 1 1 d . . . . .
N4 N 0.4218(3) -0.0765(3) 0.60145(15) 0.0181(9) Uani 1 1 d . . . . .
O5 O 0.1388(6) 0.3721(4) 0.4050(2) 0.091(2) Uani 1 1 d . . . . .
C43 C 0.3040(9) 0.3595(7) 0.3633(4) 0.106(4) Uani 1 1 d . . . . .
H43A H 0.2697 0.3104 0.3392 0.159 Uiso 1 1 calc R U . . .
H43B H 0.3583 0.3322 0.3929 0.159 Uiso 1 1 calc R U . . .
H43C H 0.3484 0.4028 0.3451 0.159 Uiso 1 1 calc R U . . .
C44 C 0.2080(7) 0.4088(5) 0.3820(3) 0.0572(19) Uani 1 1 d . . . . .
C45 C 0.2005(8) 0.5113(5) 0.3716(4) 0.087(3) Uani 1 1 d . . . . .
H45A H 0.1337 0.5374 0.3859 0.131 Uiso 1 1 calc R U . . .
H45B H 0.1875 0.5223 0.3340 0.131 Uiso 1 1 calc R U . . .
H45C H 0.2753 0.5408 0.3883 0.131 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 O1 2.120(3) . ?
Mn1 O3 2.183(3) . ?
Mn1 N2 2.203(4) . ?
Mn1 N1 2.206(4) . ?
Mn1 Cl1 2.3464(14) . ?
Mn1 Mn2 3.1983(10) . ?
Mn2 O3 2.115(3) . ?
Mn2 O1 2.176(3) . ?
Mn2 N4 2.214(4) . ?
Mn2 N3 2.243(4) . ?
Mn2 Cl2 2.3421(15) . ?
O1 C1 1.303(5) . ?
C1 C6 1.417(6) . ?
C1 C2 1.436(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.453(6) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(6) . ?
C4 C8 1.518(7) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 C9 1.454(6) . ?
C7 N4 1.291(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.299(6) . ?
C9 H9 0.9500 . ?
N1 C10 1.433(6) . ?
C10 C11 1.378(7) . ?
C10 C15 1.380(7) . ?
C11 C12 1.408(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9500 . ?
C15 O2 1.384(6) . ?
O2 C16 1.401(6) . ?
C16 C17 1.377(7) . ?
C16 C21 1.396(7) . ?
C17 C18 1.391(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(7) . ?
C20 H20 0.9500 . ?
C21 N2 1.435(6) . ?
N2 C28 1.281(6) . ?
O3 C22 1.294(5) . ?
C22 C27 1.426(7) . ?
C22 C23 1.447(7) . ?
C23 C24 1.377(7) . ?
C23 C28 1.460(6) . ?
C24 C25 1.403(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(7) . ?
C25 C29 1.491(7) . ?
C26 C27 1.390(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.442(7) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N3 1.280(6) . ?
C30 H30 0.9500 . ?
N3 C31 1.427(6) . ?
C31 C36 1.392(7) . ?
C31 C32 1.403(6) . ?
C32 C33 1.370(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.355(7) . ?
C35 H35 0.9500 . ?
C36 O4 1.410(5) . ?
O4 C37 1.391(6) . ?
C37 C38 1.388(7) . ?
C37 C42 1.402(6) . ?
C38 C39 1.384(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(7) . ?
C41 H41 0.9500 . ?
C42 N4 1.419(6) . ?
O5 C44 1.197(8) . ?
C43 C44 1.461(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.506(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
O1 Mn1 O3 71.89(12) . . ?
O1 Mn1 N2 110.09(13) . . ?
O3 Mn1 N2 80.15(14) . . ?
O1 Mn1 N1 81.21(13) . . ?
O3 Mn1 N1 153.06(13) . . ?
N2 Mn1 N1 111.16(15) . . ?
O1 Mn1 Cl1 123.70(10) . . ?
O3 Mn1 Cl1 93.50(10) . . ?
N2 Mn1 Cl1 120.68(11) . . ?
N1 Mn1 Cl1 100.52(11) . . ?
O1 Mn1 Mn2 42.55(8) . . ?
O3 Mn1 Mn2 41.10(9) . . ?
N2 Mn1 Mn2 116.13(10) . . ?
N1 Mn1 Mn2 115.09(11) . . ?
Cl1 Mn1 Mn2 91.27(4) . . ?
O3 Mn2 O1 72.14(13) . . ?
O3 Mn2 N4 109.29(14) . . ?
O1 Mn2 N4 80.13(13) . . ?
O3 Mn2 N3 81.17(14) . . ?
O1 Mn2 N3 153.30(14) . . ?
N4 Mn2 N3 109.10(14) . . ?
O3 Mn2 Cl2 127.47(10) . . ?
O1 Mn2 Cl2 92.31(10) . . ?
N4 Mn2 Cl2 117.08(12) . . ?
N3 Mn2 Cl2 104.54(11) . . ?
O3 Mn2 Mn1 42.74(9) . . ?
O1 Mn2 Mn1 41.22(8) . . ?
N4 Mn2 Mn1 115.92(10) . . ?
N3 Mn2 Mn1 115.92(10) . . ?
Cl2 Mn2 Mn1 93.21(4) . . ?
C1 O1 Mn1 134.7(3) . . ?
C1 O1 Mn2 127.0(3) . . ?
Mn1 O1 Mn2 96.22(12) . . ?
O1 C1 C6 122.2(4) . . ?
O1 C1 C2 120.9(4) . . ?
C6 C1 C2 116.9(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 116.4(4) . . ?
C1 C2 C7 123.4(4) . . ?
C4 C3 C2 123.0(4) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 116.8(4) . . ?
C3 C4 C8 122.1(4) . . ?
C5 C4 C8 121.1(5) . . ?
C6 C5 C4 122.7(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C9 115.8(4) . . ?
C1 C6 C9 123.5(4) . . ?
N4 C7 C2 127.1(4) . . ?
N4 C7 H7 116.4 . . ?
C2 C7 H7 116.4 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 126.4(4) . . ?
N1 C9 H9 116.8 . . ?
C6 C9 H9 116.8 . . ?
C9 N1 C10 117.2(4) . . ?
C9 N1 Mn1 128.7(3) . . ?
C10 N1 Mn1 113.9(3) . . ?
C11 C10 C15 119.6(4) . . ?
C11 C10 N1 124.4(4) . . ?
C15 C10 N1 115.9(4) . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C15 118.5(5) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C10 C15 O2 118.2(4) . . ?
C10 C15 C14 121.5(5) . . ?
O2 C15 C14 120.1(4) . . ?
C15 O2 C16 117.1(3) . . ?
C17 C16 C21 122.0(5) . . ?
C17 C16 O2 123.8(4) . . ?
C21 C16 O2 114.1(4) . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
C19 C18 C17 121.1(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 118.7(5) . . ?
C20 C21 N2 124.6(5) . . ?
C16 C21 N2 116.6(4) . . ?
C28 N2 C21 118.2(4) . . ?
C28 N2 Mn1 127.5(3) . . ?
C21 N2 Mn1 113.8(3) . . ?
C22 O3 Mn2 134.8(3) . . ?
C22 O3 Mn1 127.4(3) . . ?
Mn2 O3 Mn1 96.16(13) . . ?
O3 C22 C27 122.2(4) . . ?
O3 C22 C23 121.7(4) . . ?
C27 C22 C23 116.1(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 C28 116.8(4) . . ?
C22 C23 C28 122.5(4) . . ?
C23 C24 C25 122.9(5) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 116.2(5) . . ?
C26 C25 C29 122.4(5) . . ?
C24 C25 C29 121.4(5) . . ?
C25 C26 C27 123.8(5) . . ?
C25 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C26 C27 C22 120.2(5) . . ?
C26 C27 C30 116.4(4) . . ?
C22 C27 C30 123.4(5) . . ?
N2 C28 C23 126.8(5) . . ?
N2 C28 H28 116.6 . . ?
C23 C28 H28 116.6 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C27 127.8(4) . . ?
N3 C30 H30 116.1 . . ?
C27 C30 H30 116.1 . . ?
C30 N3 C31 117.3(4) . . ?
C30 N3 Mn2 127.3(3) . . ?
C31 N3 Mn2 115.4(3) . . ?
C36 C31 C32 117.6(4) . . ?
C36 C31 N3 119.1(4) . . ?
C32 C31 N3 123.2(4) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.2(5) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C33 C34 C35 119.4(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C31 123.0(4) . . ?
C35 C36 O4 120.9(4) . . ?
C31 C36 O4 116.1(4) . . ?
C37 O4 C36 116.6(4) . . ?
C38 C37 O4 124.3(4) . . ?
C38 C37 C42 121.7(5) . . ?
O4 C37 C42 113.9(4) . . ?
C39 C38 C37 118.0(5) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C41 119.5(5) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.2(5) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 118.7(4) . . ?
C41 C42 N4 124.1(4) . . ?
C37 C42 N4 116.9(4) . . ?
C7 N4 C42 118.2(4) . . ?
C7 N4 Mn2 125.4(3) . . ?
C42 N4 Mn2 116.0(3) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C44 C43 123.5(8) . . ?
O5 C44 C45 120.3(7) . . ?
C43 C44 C45 116.2(7) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Mn1 O1 C1 C6 16.9(7) . . . . ?
Mn2 O1 C1 C6 -142.5(4) . . . . ?
Mn1 O1 C1 C2 -162.7(3) . . . . ?
Mn2 O1 C1 C2 37.9(6) . . . . ?
O1 C1 C2 C3 179.8(4) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
O1 C1 C2 C7 -0.8(7) . . . . ?
C6 C1 C2 C7 179.6(4) . . . . ?
C1 C2 C3 C4 2.1(7) . . . . ?
C7 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C5 -2.1(7) . . . . ?
C2 C3 C4 C8 176.3(5) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C8 C4 C5 C6 -178.7(5) . . . . ?
C4 C5 C6 C1 2.5(8) . . . . ?
C4 C5 C6 C9 178.0(5) . . . . ?
O1 C1 C6 C5 178.0(4) . . . . ?
C2 C1 C6 C5 -2.3(7) . . . . ?
O1 C1 C6 C9 2.9(7) . . . . ?
C2 C1 C6 C9 -177.5(4) . . . . ?
C3 C2 C7 N4 166.3(5) . . . . ?
C1 C2 C7 N4 -13.1(8) . . . . ?
C5 C6 C9 N1 174.2(5) . . . . ?
C1 C6 C9 N1 -10.4(8) . . . . ?
C6 C9 N1 C10 174.1(5) . . . . ?
C6 C9 N1 Mn1 -0.7(7) . . . . ?
C9 N1 C10 C11 -39.9(7) . . . . ?
Mn1 N1 C10 C11 135.7(4) . . . . ?
C9 N1 C10 C15 144.8(4) . . . . ?
Mn1 N1 C10 C15 -39.6(5) . . . . ?
C15 C10 C11 C12 1.1(7) . . . . ?
N1 C10 C11 C12 -174.0(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C11 C10 C15 O2 -174.8(4) . . . . ?
N1 C10 C15 O2 0.7(6) . . . . ?
C11 C10 C15 C14 -1.1(7) . . . . ?
N1 C10 C15 C14 174.4(4) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
C13 C14 C15 O2 174.0(4) . . . . ?
C10 C15 O2 C16 -81.9(5) . . . . ?
C14 C15 O2 C16 104.3(5) . . . . ?
C15 O2 C16 C17 -32.1(7) . . . . ?
C15 O2 C16 C21 151.9(4) . . . . ?
C21 C16 C17 C18 0.3(8) . . . . ?
O2 C16 C17 C18 -175.3(5) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C17 C18 C19 C20 -0.2(10) . . . . ?
C18 C19 C20 C21 -0.3(10) . . . . ?
C19 C20 C21 C16 0.8(8) . . . . ?
C19 C20 C21 N2 -174.7(5) . . . . ?
C17 C16 C21 C20 -0.8(8) . . . . ?
O2 C16 C21 C20 175.2(5) . . . . ?
C17 C16 C21 N2 175.0(5) . . . . ?
O2 C16 C21 N2 -8.9(6) . . . . ?
C20 C21 N2 C28 -48.5(7) . . . . ?
C16 C21 N2 C28 135.9(5) . . . . ?
C20 C21 N2 Mn1 139.0(5) . . . . ?
C16 C21 N2 Mn1 -36.6(5) . . . . ?
Mn2 O3 C22 C27 18.4(6) . . . . ?
Mn1 O3 C22 C27 -143.8(3) . . . . ?
Mn2 O3 C22 C23 -159.7(3) . . . . ?
Mn1 O3 C22 C23 38.1(6) . . . . ?
O3 C22 C23 C24 176.6(4) . . . . ?
C27 C22 C23 C24 -1.6(6) . . . . ?
O3 C22 C23 C28 -3.8(6) . . . . ?
C27 C22 C23 C28 178.0(4) . . . . ?
C22 C23 C24 C25 2.5(7) . . . . ?
C28 C23 C24 C25 -177.2(4) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C23 C24 C25 C29 -178.4(4) . . . . ?
C24 C25 C26 C27 -2.7(7) . . . . ?
C29 C25 C26 C27 175.3(4) . . . . ?
C25 C26 C27 C22 3.6(7) . . . . ?
C25 C26 C27 C30 -177.3(4) . . . . ?
O3 C22 C27 C26 -179.5(4) . . . . ?
C23 C22 C27 C26 -1.3(6) . . . . ?
O3 C22 C27 C30 1.5(7) . . . . ?
C23 C22 C27 C30 179.7(4) . . . . ?
C21 N2 C28 C23 -178.0(4) . . . . ?
Mn1 N2 C28 C23 -6.7(7) . . . . ?
C24 C23 C28 N2 167.2(4) . . . . ?
C22 C23 C28 N2 -12.4(7) . . . . ?
C26 C27 C30 N3 171.0(4) . . . . ?
C22 C27 C30 N3 -9.9(7) . . . . ?
C27 C30 N3 C31 179.0(4) . . . . ?
C27 C30 N3 Mn2 -0.2(7) . . . . ?
C30 N3 C31 C36 139.9(5) . . . . ?
Mn2 N3 C31 C36 -40.7(5) . . . . ?
C30 N3 C31 C32 -42.6(6) . . . . ?
Mn2 N3 C31 C32 136.8(4) . . . . ?
C36 C31 C32 C33 -2.2(7) . . . . ?
N3 C31 C32 C33 -179.7(4) . . . . ?
C31 C32 C33 C34 1.1(8) . . . . ?
C32 C33 C34 C35 -0.1(8) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C31 -1.5(8) . . . . ?
C34 C35 C36 O4 176.5(4) . . . . ?
C32 C31 C36 C35 2.4(7) . . . . ?
N3 C31 C36 C35 -180.0(5) . . . . ?
C32 C31 C36 O4 -175.6(4) . . . . ?
N3 C31 C36 O4 2.0(7) . . . . ?
C35 C36 O4 C37 99.6(5) . . . . ?
C31 C36 O4 C37 -82.3(5) . . . . ?
C36 O4 C37 C38 -32.7(7) . . . . ?
C36 O4 C37 C42 151.3(4) . . . . ?
O4 C37 C38 C39 -175.7(5) . . . . ?
C42 C37 C38 C39 0.1(8) . . . . ?
C37 C38 C39 C40 1.2(9) . . . . ?
C38 C39 C40 C41 -1.9(10) . . . . ?
C39 C40 C41 C42 1.4(9) . . . . ?
C40 C41 C42 C37 -0.1(8) . . . . ?
C40 C41 C42 N4 -174.3(5) . . . . ?
C38 C37 C42 C41 -0.6(7) . . . . ?
O4 C37 C42 C41 175.6(4) . . . . ?
C38 C37 C42 N4 174.0(5) . . . . ?
O4 C37 C42 N4 -9.8(6) . . . . ?
C2 C7 N4 C42 178.0(4) . . . . ?
C2 C7 N4 Mn2 -10.4(7) . . . . ?
C41 C42 N4 C7 -52.4(7) . . . . ?
C37 C42 N4 C7 133.3(5) . . . . ?
C41 C42 N4 Mn2 135.2(4) . . . . ?
C37 C42 N4 Mn2 -39.1(5) . . . . ?

_refine_diff_density_max         1.168
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.123

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetone'
####################################################################### 
# 
# 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_3.4MeCN
_database_code_depnum_ccdc_archive 'CCDC 1415953'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C42 H30 Cl2 Mn2 N4 O4, 4(C2 H3 N)'
_chemical_formula_sum            'C50 H42 Cl2 Mn2 N8 O4'
_chemical_formula_weight         999.69

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.0678(3)
_cell_length_b                   14.5779(6)
_cell_length_c                   18.8111(7)
_cell_angle_alpha                72.522(3)
_cell_angle_beta                 83.680(3)
_cell_angle_gamma                87.859(3)
_cell_volume                     2357.39(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    7595
_cell_measurement_theta_min      3.0520
_cell_measurement_theta_max      28.9720

_exptl_crystal_description       block
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.817
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            22126
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         29.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10861
_reflns_number_gt                8698
_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_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0353P)²+0.9051P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         10861
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_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 0.14046(3) 0.29760(2) 0.38724(2) 0.01692(8) Uani 1 1 d . . . . .
Mn2 Mn 0.19054(3) 0.18688(2) 0.25488(2) 0.01629(8) Uani 1 1 d . . . . .
Cl1 Cl -0.08518(6) 0.38133(4) 0.36143(3) 0.02722(12) Uani 1 1 d . . . . .
Cl2 Cl -0.03721(6) 0.10912(4) 0.26791(3) 0.02909(13) Uani 1 1 d . . . . .
O1 O 0.20950(15) 0.16202(10) 0.37341(7) 0.0179(3) Uani 1 1 d . . . . .
C1 C 0.2491(2) 0.08115(14) 0.42135(11) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.3522(2) 0.01633(14) 0.39899(11) 0.0176(4) Uani 1 1 d . . . . .
C3 C 0.3973(2) -0.06767(14) 0.45242(11) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.4693 -0.1083 0.4364 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3412(2) -0.09335(14) 0.52687(12) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.2402(2) -0.03038(14) 0.54832(12) 0.0213(4) Uani 1 1 d . . . . .
H5 H 0.1991 -0.0465 0.5992 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1960(2) 0.05602(14) 0.49829(11) 0.0186(4) Uani 1 1 d . . . . .
C7 C 0.4224(2) 0.03209(15) 0.32398(11) 0.0193(4) Uani 1 1 d . . . . .
H7 H 0.5042 -0.0086 0.3181 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3893(3) -0.18370(15) 0.58373(13) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.3157 -0.2343 0.5917 0.042 Uiso 1 1 calc R U . . .
H8B H 0.3978 -0.1704 0.6312 0.042 Uiso 1 1 calc R U . . .
H8C H 0.4857 -0.2050 0.5652 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1031(2) 0.11639(15) 0.53355(11) 0.0204(4) Uani 1 1 d . . . . .
H9 H 0.0624 0.0870 0.5837 0.024 Uiso 1 1 calc R U . . .
N1 N 0.06936(18) 0.20575(12) 0.50445(9) 0.0184(4) Uani 1 1 d . . . . .
C10 C -0.0153(2) 0.24840(15) 0.55534(11) 0.0177(4) Uani 1 1 d . . . . .
C11 C -0.1291(2) 0.20130(16) 0.60798(12) 0.0235(5) Uani 1 1 d . . . . .
H11 H -0.1591 0.1390 0.6094 0.028 Uiso 1 1 calc R U . . .
C12 C -0.1983(2) 0.24586(17) 0.65821(12) 0.0270(5) Uani 1 1 d . . . . .
H12 H -0.2744 0.2131 0.6949 0.032 Uiso 1 1 calc R U . . .
C13 C -0.1583(2) 0.33731(17) 0.65563(12) 0.0279(5) Uani 1 1 d . . . . .
H13 H -0.2059 0.3666 0.6909 0.033 Uiso 1 1 calc R U . . .
C14 C -0.0485(2) 0.38690(16) 0.60160(12) 0.0243(5) Uani 1 1 d . . . . .
H14 H -0.0218 0.4504 0.5988 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0205(2) 0.34150(15) 0.55212(11) 0.0190(4) Uani 1 1 d . . . . .
O2 O 0.12860(15) 0.38851(10) 0.49583(8) 0.0208(3) Uani 1 1 d . . . . .
C16 C 0.2757(2) 0.37908(14) 0.51280(12) 0.0191(4) Uani 1 1 d . . . . .
C17 C 0.3175(2) 0.36540(15) 0.58346(12) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.2450 0.3579 0.6253 0.028 Uiso 1 1 calc R U . . .
C18 C 0.4676(2) 0.36281(15) 0.59231(13) 0.0261(5) Uani 1 1 d . . . . .
H18 H 0.4982 0.3514 0.6409 0.031 Uiso 1 1 calc R U . . .
C19 C 0.5736(2) 0.37670(16) 0.53096(13) 0.0270(5) Uani 1 1 d . . . . .
H19 H 0.6759 0.3775 0.5374 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5301(2) 0.38931(15) 0.46043(13) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.6026 0.3984 0.4185 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3806(2) 0.38873(14) 0.45098(11) 0.0190(4) Uani 1 1 d . . . . .
N2 N 0.32874(18) 0.39206(12) 0.38139(9) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.22666(15) 0.32428(10) 0.26664(8) 0.0198(3) Uani 1 1 d . . . . .
C22 C 0.2911(2) 0.40074(14) 0.21948(11) 0.0185(4) Uani 1 1 d . . . . .
C23 C 0.3709(2) 0.46568(14) 0.24454(12) 0.0199(4) Uani 1 1 d . . . . .
C24 C 0.4403(2) 0.54628(15) 0.19253(12) 0.0247(5) Uani 1 1 d . . . . .
H24 H 0.4953 0.5872 0.2107 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4328(2) 0.56936(15) 0.11599(13) 0.0265(5) Uani 1 1 d . . . . .
C26 C 0.3555(3) 0.50651(15) 0.09181(12) 0.0268(5) Uani 1 1 d . . . . .
H26 H 0.3474 0.5208 0.0397 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2883(2) 0.42247(14) 0.14065(11) 0.0200(4) Uani 1 1 d . . . . .
C28 C 0.3939(2) 0.45198(15) 0.32203(12) 0.0210(4) Uani 1 1 d . . . . .
H28 H 0.4662 0.4922 0.3302 0.025 Uiso 1 1 calc R U . . .
C29 C 0.5102(3) 0.65707(17) 0.06174(14) 0.0408(7) Uani 1 1 d . . . . .
H29A H 0.5111 0.6536 0.0105 0.061 Uiso 1 1 calc R U . . .
H29B H 0.6124 0.6590 0.0736 0.061 Uiso 1 1 calc R U . . .
H29C H 0.4572 0.7153 0.0661 0.061 Uiso 1 1 calc R U . . .
C30 C 0.2233(2) 0.36228(15) 0.10368(11) 0.0212(4) Uani 1 1 d . . . . .
H30 H 0.2085 0.3909 0.0525 0.025 Uiso 1 1 calc R U . . .
N3 N 0.18316(18) 0.27351(12) 0.13329(9) 0.0189(4) Uani 1 1 d . . . . .
C31 C 0.1292(2) 0.22956(15) 0.08263(11) 0.0193(4) Uani 1 1 d . . . . .
C32 C 0.0365(2) 0.27573(16) 0.02830(12) 0.0250(5) Uani 1 1 d . . . . .
H32 H 0.0040 0.3397 0.0239 0.030 Uiso 1 1 calc R U . . .
C33 C -0.0085(2) 0.22827(17) -0.01950(12) 0.0284(5) Uani 1 1 d . . . . .
H33 H -0.0713 0.2602 -0.0567 0.034 Uiso 1 1 calc R U . . .
C34 C 0.0374(2) 0.13509(17) -0.01350(12) 0.0289(5) Uani 1 1 d . . . . .
H34 H 0.0074 0.1036 -0.0470 0.035 Uiso 1 1 calc R U . . .
C35 C 0.1275(2) 0.08731(16) 0.04144(12) 0.0246(5) Uani 1 1 d . . . . .
H35 H 0.1585 0.0230 0.0462 0.029 Uiso 1 1 calc R U . . .
C36 C 0.1712(2) 0.13479(15) 0.08901(11) 0.0192(4) Uani 1 1 d . . . . .
O4 O 0.25536(14) 0.08710(10) 0.14694(8) 0.0198(3) Uani 1 1 d . . . . .
C37 C 0.4081(2) 0.09941(14) 0.13360(11) 0.0183(4) Uani 1 1 d . . . . .
C38 C 0.4893(2) 0.10568(15) 0.06563(12) 0.0233(5) Uani 1 1 d . . . . .
H38 H 0.4408 0.1063 0.0232 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6426(2) 0.11100(17) 0.06041(12) 0.0280(5) Uani 1 1 d . . . . .
H39 H 0.6994 0.1163 0.0138 0.034 Uiso 1 1 calc R U . . .
C40 C 0.7139(2) 0.10875(16) 0.12221(12) 0.0274(5) Uani 1 1 d . . . . .
H40 H 0.8191 0.1116 0.1181 0.033 Uiso 1 1 calc R U . . .
C41 C 0.6318(2) 0.10229(15) 0.19034(12) 0.0233(5) Uani 1 1 d . . . . .
H41 H 0.6806 0.1007 0.2329 0.028 Uiso 1 1 calc R U . . .
C42 C 0.4781(2) 0.09813(14) 0.19598(11) 0.0186(4) Uani 1 1 d . . . . .
N4 N 0.38705(18) 0.09518(12) 0.26365(9) 0.0178(4) Uani 1 1 d . . . . .
N5 N 0.2832(2) 0.12648(16) 0.67676(13) 0.0423(5) Uani 1 1 d . . . . .
C43 C 0.1869(3) 0.12022(17) 0.72187(14) 0.0321(5) Uani 1 1 d . . . . .
C44 C 0.0645(3) 0.1118(2) 0.77999(15) 0.0447(7) Uani 1 1 d . . . . .
H44A H -0.0041 0.0622 0.7786 0.067 Uiso 1 1 calc R U . . .
H44B H 0.0120 0.1736 0.7716 0.067 Uiso 1 1 calc R U . . .
H44C H 0.1029 0.0941 0.8291 0.067 Uiso 1 1 calc R U . . .
N6 N 0.8131(4) 0.4695(2) 0.08100(17) 0.0744(9) Uani 1 1 d . . . . .
C45 C 0.7791(3) 0.4124(2) 0.13567(17) 0.0478(7) Uani 1 1 d . . . . .
C46 C 0.7365(4) 0.3396(2) 0.20604(18) 0.0590(8) Uani 1 1 d . . . . .
H46A H 0.7976 0.2819 0.2093 0.088 Uiso 1 1 calc R U . . .
H46B H 0.6317 0.3234 0.2087 0.088 Uiso 1 1 calc R U . . .
H46C H 0.7513 0.3643 0.2478 0.088 Uiso 1 1 calc R U . . .
N7 N 0.7593(3) 0.66056(19) 0.21951(15) 0.0567(7) Uani 1 1 d . . . . .
C47 C 0.8674(3) 0.62396(19) 0.20804(14) 0.0367(6) Uani 1 1 d . . . . .
C48 C 1.0054(3) 0.5762(2) 0.19433(16) 0.0479(7) Uani 1 1 d . . . . .
H48A H 1.0183 0.5197 0.2374 0.072 Uiso 1 1 calc R U . . .
H48B H 1.0881 0.6206 0.1870 0.072 Uiso 1 1 calc R U . . .
H48C H 1.0032 0.5558 0.1493 0.072 Uiso 1 1 calc R U . . .
N8 N 0.2692(3) 0.8362(2) 0.13401(14) 0.0588(7) Uani 1 1 d . . . . .
C49 C 0.3817(3) 0.8439(2) 0.15123(14) 0.0401(6) Uani 1 1 d . . . . .
C50 C 0.5266(3) 0.8529(2) 0.17409(18) 0.0511(7) Uani 1 1 d . . . . .
H50A H 0.5154 0.8775 0.2175 0.077 Uiso 1 1 calc R U . . .
H50B H 0.5871 0.8975 0.1327 0.077 Uiso 1 1 calc R U . . .
H50C H 0.5752 0.7897 0.1876 0.077 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 O1 2.1322(13) . ?
Mn1 N2 2.2060(17) . ?
Mn1 O3 2.2384(14) . ?
Mn1 N1 2.2468(17) . ?
Mn1 Cl1 2.3639(6) . ?
Mn2 O3 2.1212(14) . ?
Mn2 O1 2.1740(14) . ?
Mn2 N4 2.1780(16) . ?
Mn2 N3 2.2635(17) . ?
Mn2 Cl2 2.3466(6) . ?
O1 C1 1.317(2) . ?
C1 C6 1.415(3) . ?
C1 C2 1.425(3) . ?
C2 C3 1.411(3) . ?
C2 C7 1.438(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 C8 1.511(3) . ?
C5 C6 1.402(3) . ?
C5 H5 0.9500 . ?
C6 C9 1.448(3) . ?
C7 N4 1.292(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.292(3) . ?
C9 H9 0.9500 . ?
N1 C10 1.433(2) . ?
C10 C15 1.389(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9500 . ?
C15 O2 1.392(2) . ?
O2 C16 1.398(2) . ?
C16 C17 1.377(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 N2 1.426(3) . ?
N2 C28 1.291(3) . ?
O3 C22 1.308(2) . ?
C22 C27 1.423(3) . ?
C22 C23 1.427(3) . ?
C23 C24 1.401(3) . ?
C23 C28 1.448(3) . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 C29 1.515(3) . ?
C26 C27 1.405(3) . ?
C26 H26 0.9500 . ?
C27 C30 1.448(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N3 1.294(3) . ?
C30 H30 0.9500 . ?
N3 C31 1.432(3) . ?
C31 C32 1.392(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.389(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 O4 1.393(2) . ?
O4 C37 1.389(2) . ?
C37 C38 1.383(3) . ?
C37 C42 1.389(3) . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 N4 1.429(2) . ?
N5 C43 1.134(3) . ?
C43 C44 1.451(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N6 C45 1.132(4) . ?
C45 C46 1.450(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N7 C47 1.130(3) . ?
C47 C48 1.445(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N8 C49 1.123(4) . ?
C49 C50 1.449(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O1 Mn1 N2 112.72(6) . . ?
O1 Mn1 O3 72.95(5) . . ?
N2 Mn1 O3 80.70(6) . . ?
O1 Mn1 N1 82.18(5) . . ?
N2 Mn1 N1 112.88(6) . . ?
O3 Mn1 N1 154.90(6) . . ?
O1 Mn1 Cl1 128.96(4) . . ?
N2 Mn1 Cl1 113.67(5) . . ?
O3 Mn1 Cl1 94.73(4) . . ?
N1 Mn1 Cl1 98.35(4) . . ?
O3 Mn2 O1 74.48(5) . . ?
O3 Mn2 N4 114.02(6) . . ?
O1 Mn2 N4 82.07(6) . . ?
O3 Mn2 N3 82.39(6) . . ?
O1 Mn2 N3 156.86(6) . . ?
N4 Mn2 N3 108.52(6) . . ?
O3 Mn2 Cl2 127.51(4) . . ?
O1 Mn2 Cl2 97.49(4) . . ?
N4 Mn2 Cl2 116.00(5) . . ?
N3 Mn2 Cl2 96.04(5) . . ?
C1 O1 Mn1 131.91(12) . . ?
C1 O1 Mn2 126.56(12) . . ?
Mn1 O1 Mn2 101.50(6) . . ?
O1 C1 C6 121.66(17) . . ?
O1 C1 C2 121.71(17) . . ?
C6 C1 C2 116.58(17) . . ?
C3 C2 C1 120.26(18) . . ?
C3 C2 C7 115.40(18) . . ?
C1 C2 C7 124.28(18) . . ?
C4 C3 C2 122.83(18) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.69(18) . . ?
C3 C4 C8 122.57(19) . . ?
C5 C4 C8 120.71(19) . . ?
C4 C5 C6 122.93(19) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C1 120.62(18) . . ?
C5 C6 C9 114.11(18) . . ?
C1 C6 C9 125.15(18) . . ?
N4 C7 C2 127.49(18) . . ?
N4 C7 H7 116.3 . . ?
C2 C7 H7 116.3 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C6 127.29(19) . . ?
N1 C9 H9 116.4 . . ?
C6 C9 H9 116.4 . . ?
C9 N1 C10 114.34(17) . . ?
C9 N1 Mn1 126.40(14) . . ?
C10 N1 Mn1 119.18(12) . . ?
C15 C10 C11 118.73(18) . . ?
C15 C10 N1 117.63(17) . . ?
C11 C10 N1 123.63(18) . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C10 122.09(19) . . ?
C14 C15 O2 120.76(19) . . ?
C10 C15 O2 117.14(17) . . ?
C15 O2 C16 117.30(15) . . ?
C17 C16 C21 121.44(19) . . ?
C17 C16 O2 124.13(18) . . ?
C21 C16 O2 114.38(18) . . ?
C16 C17 C18 118.6(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 119.11(19) . . ?
C20 C21 N2 122.85(18) . . ?
C16 C21 N2 117.94(18) . . ?
C28 N2 C21 116.63(18) . . ?
C28 N2 Mn1 126.99(14) . . ?
C21 N2 Mn1 116.35(13) . . ?
C22 O3 Mn2 130.65(12) . . ?
C22 O3 Mn1 129.40(13) . . ?
Mn2 O3 Mn1 99.76(5) . . ?
O3 C22 C27 121.97(19) . . ?
O3 C22 C23 121.52(19) . . ?
C27 C22 C23 116.50(18) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 C28 115.50(19) . . ?
C22 C23 C28 124.28(18) . . ?
C25 C24 C23 123.3(2) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C26 C25 C24 116.5(2) . . ?
C26 C25 C29 122.0(2) . . ?
C24 C25 C29 121.5(2) . . ?
C25 C26 C27 123.1(2) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 C30 114.49(19) . . ?
C22 C27 C30 125.10(18) . . ?
N2 C28 C23 128.3(2) . . ?
N2 C28 H28 115.9 . . ?
C23 C28 H28 115.9 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C27 126.64(19) . . ?
N3 C30 H30 116.7 . . ?
C27 C30 H30 116.7 . . ?
C30 N3 C31 114.90(18) . . ?
C30 N3 Mn2 125.72(14) . . ?
C31 N3 Mn2 119.39(13) . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 N3 123.80(19) . . ?
C36 C31 N3 117.67(18) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.1(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C31 121.7(2) . . ?
C35 C36 O4 120.21(19) . . ?
C31 C36 O4 118.01(18) . . ?
C37 O4 C36 117.18(15) . . ?
C38 C37 O4 124.05(19) . . ?
C38 C37 C42 120.94(19) . . ?
O4 C37 C42 114.85(17) . . ?
C37 C38 C39 118.9(2) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 119.66(18) . . ?
C41 C42 N4 122.41(19) . . ?
C37 C42 N4 117.91(17) . . ?
C7 N4 C42 116.47(17) . . ?
C7 N4 Mn2 125.61(13) . . ?
C42 N4 Mn2 117.65(13) . . ?
N5 C43 C44 179.6(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 179.5(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C48 179.2(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 179.4(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
Mn1 O1 C1 C6 27.1(3) . . . . ?
Mn2 O1 C1 C6 -150.22(15) . . . . ?
Mn1 O1 C1 C2 -150.41(15) . . . . ?
Mn2 O1 C1 C2 32.3(2) . . . . ?
O1 C1 C2 C3 177.23(18) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
O1 C1 C2 C7 0.3(3) . . . . ?
C6 C1 C2 C7 -177.28(19) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C7 C2 C3 C4 179.81(19) . . . . ?
C2 C3 C4 C5 -2.1(3) . . . . ?
C2 C3 C4 C8 179.7(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C8 C4 C5 C6 177.7(2) . . . . ?
C4 C5 C6 C1 2.8(3) . . . . ?
C4 C5 C6 C9 -173.3(2) . . . . ?
O1 C1 C6 C5 -179.79(18) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
O1 C1 C6 C9 -4.2(3) . . . . ?
C2 C1 C6 C9 173.39(19) . . . . ?
C3 C2 C7 N4 169.7(2) . . . . ?
C1 C2 C7 N4 -13.2(3) . . . . ?
C5 C6 C9 N1 166.1(2) . . . . ?
C1 C6 C9 N1 -9.7(4) . . . . ?
C6 C9 N1 C10 -175.17(19) . . . . ?
C6 C9 N1 Mn1 1.4(3) . . . . ?
C9 N1 C10 C15 139.06(19) . . . . ?
Mn1 N1 C10 C15 -37.8(2) . . . . ?
C9 N1 C10 C11 -40.0(3) . . . . ?
Mn1 N1 C10 C11 143.12(17) . . . . ?
C15 C10 C11 C12 -3.4(3) . . . . ?
N1 C10 C11 C12 175.71(19) . . . . ?
C10 C11 C12 C13 1.5(3) . . . . ?
C11 C12 C13 C14 0.9(3) . . . . ?
C12 C13 C14 C15 -1.3(3) . . . . ?
C13 C14 C15 C10 -0.6(3) . . . . ?
C13 C14 C15 O2 178.47(18) . . . . ?
C11 C10 C15 C14 3.0(3) . . . . ?
N1 C10 C15 C14 -176.17(18) . . . . ?
C11 C10 C15 O2 -176.16(18) . . . . ?
N1 C10 C15 O2 4.7(3) . . . . ?
C14 C15 O2 C16 90.0(2) . . . . ?
C10 C15 O2 C16 -90.8(2) . . . . ?
C15 O2 C16 C17 -29.5(3) . . . . ?
C15 O2 C16 C21 153.14(17) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
O2 C16 C17 C18 -176.21(19) . . . . ?
C16 C17 C18 C19 2.0(3) . . . . ?
C17 C18 C19 C20 -2.7(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C20 C21 C16 2.5(3) . . . . ?
C19 C20 C21 N2 -173.83(19) . . . . ?
C17 C16 C21 C20 -3.2(3) . . . . ?
O2 C16 C21 C20 174.23(17) . . . . ?
C17 C16 C21 N2 173.24(18) . . . . ?
O2 C16 C21 N2 -9.3(3) . . . . ?
C20 C21 N2 C28 -43.3(3) . . . . ?
C16 C21 N2 C28 140.35(19) . . . . ?
C20 C21 N2 Mn1 138.68(17) . . . . ?
C16 C21 N2 Mn1 -37.7(2) . . . . ?
Mn2 O3 C22 C27 31.0(3) . . . . ?
Mn1 O3 C22 C27 -155.16(14) . . . . ?
Mn2 O3 C22 C23 -147.63(15) . . . . ?
Mn1 O3 C22 C23 26.3(3) . . . . ?
O3 C22 C23 C24 179.19(18) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
O3 C22 C23 C28 2.8(3) . . . . ?
C27 C22 C23 C28 -175.85(18) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C28 C23 C24 C25 178.65(19) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C23 C24 C25 C29 -179.7(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C29 C25 C26 C27 177.1(2) . . . . ?
C25 C26 C27 C22 3.2(3) . . . . ?
C25 C26 C27 C30 -175.1(2) . . . . ?
O3 C22 C27 C26 178.37(18) . . . . ?
C23 C22 C27 C26 -3.0(3) . . . . ?
O3 C22 C27 C30 -3.5(3) . . . . ?
C23 C22 C27 C30 175.18(19) . . . . ?
C21 N2 C28 C23 175.51(19) . . . . ?
Mn1 N2 C28 C23 -6.7(3) . . . . ?
C24 C23 C28 N2 170.3(2) . . . . ?
C22 C23 C28 N2 -13.2(3) . . . . ?
C26 C27 C30 N3 164.5(2) . . . . ?
C22 C27 C30 N3 -13.8(3) . . . . ?
C27 C30 N3 C31 -176.76(18) . . . . ?
C27 C30 N3 Mn2 3.7(3) . . . . ?
C30 N3 C31 C32 -40.9(3) . . . . ?
Mn2 N3 C31 C32 138.61(17) . . . . ?
C30 N3 C31 C36 139.74(19) . . . . ?
Mn2 N3 C31 C36 -40.7(2) . . . . ?
C36 C31 C32 C33 -1.9(3) . . . . ?
N3 C31 C32 C33 178.80(18) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 C31 -0.9(3) . . . . ?
C34 C35 C36 O4 176.81(18) . . . . ?
C32 C31 C36 C35 2.2(3) . . . . ?
N3 C31 C36 C35 -178.43(18) . . . . ?
C32 C31 C36 O4 -175.56(17) . . . . ?
N3 C31 C36 O4 3.8(3) . . . . ?
C35 C36 O4 C37 96.5(2) . . . . ?
C31 C36 O4 C37 -85.6(2) . . . . ?
C36 O4 C37 C38 -37.5(3) . . . . ?
C36 O4 C37 C42 147.03(18) . . . . ?
O4 C37 C38 C39 -175.40(19) . . . . ?
C42 C37 C38 C39 -0.2(3) . . . . ?
C37 C38 C39 C40 0.9(3) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C39 C40 C41 C42 0.0(3) . . . . ?
C40 C41 C42 C37 0.7(3) . . . . ?
C40 C41 C42 N4 -177.52(19) . . . . ?
C38 C37 C42 C41 -0.6(3) . . . . ?
O4 C37 C42 C41 175.02(18) . . . . ?
C38 C37 C42 N4 177.70(18) . . . . ?
O4 C37 C42 N4 -6.7(3) . . . . ?
C2 C7 N4 C42 178.03(19) . . . . ?
C2 C7 N4 Mn2 -8.1(3) . . . . ?
C41 C42 N4 C7 -49.9(3) . . . . ?
C37 C42 N4 C7 131.8(2) . . . . ?
C41 C42 N4 Mn2 135.67(17) . . . . ?
C37 C42 N4 Mn2 -42.6(2) . . . . ?

_refine_diff_density_max         0.433
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.064

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_4.MeCN
_database_code_depnum_ccdc_archive 'CCDC 1415954'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C48 H42 Cl2 Mn2 N4 O4, C2 H3 N'
_chemical_formula_sum            'C50 H45 Cl2 Mn2 N5 O4'
_chemical_formula_weight         960.69

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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   13.5740(14)
_cell_length_b                   9.1261(11)
_cell_length_c                   22.833(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.450(10)
_cell_angle_gamma                90
_cell_volume                     2762.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      3.5980
_cell_measurement_theta_max      27.1730

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90850
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_reflns_number            13163
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.853
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6314
_reflns_number_gt                3892
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         6314
_refine_ls_number_parameters     294
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_restrained_S_all      0.937
_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_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 0.52668(3) 0.59785(5) 0.68192(2) 0.03508(13) Uani 1 1 d . . . . .
Cl1 Cl 0.45687(6) 0.37011(10) 0.64598(3) 0.0627(2) Uani 1 1 d . . . . .
O1 O 0.40352(12) 0.6511(2) 0.72897(7) 0.0382(5) Uani 1 1 d . . . . .
O2 O 0.56643(13) 0.6294(2) 0.57090(7) 0.0397(5) Uani 1 1 d . . . . .
N1 N 0.46258(16) 0.7919(3) 0.63104(8) 0.0371(5) Uani 1 1 d . . . . .
N2 N 0.68856(15) 0.5533(3) 0.67550(8) 0.0363(5) Uani 1 1 d . . . . .
C1 C 0.31133(18) 0.6923(3) 0.70358(10) 0.0355(6) Uani 1 1 d . . . . .
C2 C 0.22780(19) 0.6550(3) 0.72723(10) 0.0395(7) Uani 1 1 d . . . . .
C3 C 0.13008(19) 0.6945(4) 0.69625(11) 0.0478(8) Uani 1 1 d . . . . .
H3 H 0.0755 0.6618 0.7112 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1109(2) 0.7787(4) 0.64513(11) 0.0508(8) Uani 1 1 d . . . . .
C5 C 0.19432(19) 0.8243(4) 0.62482(11) 0.0449(7) Uani 1 1 d . . . . .
H5 H 0.1845 0.8866 0.5918 0.054 Uiso 1 1 calc R U . . .
C6 C 0.29381(18) 0.7819(3) 0.65134(10) 0.0363(6) Uani 1 1 d . . . . .
C7 C 0.3715(2) 0.8378(3) 0.62331(10) 0.0393(7) Uani 1 1 d . . . . .
H7 H 0.3536 0.9154 0.5968 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5273(2) 0.8658(3) 0.59877(10) 0.0373(6) Uani 1 1 d . . . . .
C9 C 0.5349(2) 1.0162(4) 0.59694(12) 0.0494(8) Uani 1 1 d . . . . .
H9 H 0.4949 1.0747 0.6157 0.059 Uiso 1 1 calc R U . . .
C10 C 0.6027(2) 1.0796(4) 0.56690(14) 0.0575(8) Uani 1 1 d . . . . .
H10 H 0.6081 1.1811 0.5653 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6619(2) 0.9922(4) 0.53956(12) 0.0559(9) Uani 1 1 d . . . . .
H11 H 0.7083 1.0357 0.5204 0.067 Uiso 1 1 calc R U . . .
C12 C 0.6542(2) 0.8404(4) 0.53987(11) 0.0476(8) Uani 1 1 d . . . . .
H12 H 0.6935 0.7819 0.5206 0.057 Uiso 1 1 calc R U . . .
C13 C 0.58598(19) 0.7799(3) 0.56990(11) 0.0389(7) Uani 1 1 d . . . . .
C14 C 0.64512(19) 0.5335(3) 0.56754(10) 0.0370(6) Uani 1 1 d . . . . .
C15 C 0.6591(2) 0.4830(4) 0.51369(11) 0.0485(8) Uani 1 1 d . . . . .
H15 H 0.6165 0.5127 0.4781 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7377(2) 0.3869(4) 0.51291(13) 0.0564(9) Uani 1 1 d . . . . .
H16 H 0.7493 0.3539 0.4765 0.068 Uiso 1 1 calc R U . . .
C17 C 0.7984(2) 0.3401(4) 0.56547(13) 0.0546(8) Uani 1 1 d . . . . .
H17 H 0.8506 0.2748 0.5645 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7825(2) 0.3892(3) 0.61970(12) 0.0457(7) Uani 1 1 d . . . . .
H18 H 0.8227 0.3543 0.6552 0.055 Uiso 1 1 calc R U . . .
C19 C 0.70789(18) 0.4891(3) 0.62194(10) 0.0365(6) Uani 1 1 d . . . . .
C20 C 0.76812(19) 0.5804(3) 0.71656(10) 0.0403(7) Uani 1 1 d . . . . .
H20 H 0.8293 0.5483 0.7091 0.048 Uiso 1 1 calc R U . . .
C21 C 0.0024(2) 0.8215(5) 0.61317(14) 0.0694(11) Uani 1 1 d D U . . .
C22 C -0.0766(5) 0.7690(15) 0.6428(4) 0.108(4) Uani 0.528(7) 1 d D U P A 1
H22A H -0.0693 0.6653 0.6494 0.162 Uiso 0.528(7) 1 calc R U P A 1
H22B H -0.0706 0.8181 0.6806 0.162 Uiso 0.528(7) 1 calc R U P A 1
H22C H -0.1416 0.7892 0.6178 0.162 Uiso 0.528(7) 1 calc R U P A 1
C23 C -0.0031(5) 0.9858(10) 0.6008(5) 0.110(4) Uani 0.528(7) 1 d D U P A 1
H23A H 0.0503 1.0136 0.5814 0.165 Uiso 0.528(7) 1 calc R U P A 1
H23B H -0.0670 1.0092 0.5752 0.165 Uiso 0.528(7) 1 calc R U P A 1
H23C H 0.0040 1.0381 0.6379 0.165 Uiso 0.528(7) 1 calc R U P A 1
C24 C -0.0159(6) 0.7517(13) 0.5475(3) 0.117(4) Uani 0.528(7) 1 d D U P A 1
H24A H 0.0354 0.7853 0.5277 0.176 Uiso 0.528(7) 1 calc R U P A 1
H24B H -0.0132 0.6468 0.5506 0.176 Uiso 0.528(7) 1 calc R U P A 1
H24C H -0.0809 0.7810 0.5249 0.176 Uiso 0.528(7) 1 calc R U P A 1
C22X C -0.0479(6) 0.9040(14) 0.6606(4) 0.092(3) Uani 0.472(7) 1 d D U P A 2
H22D H -0.0480 0.8406 0.6941 0.139 Uiso 0.472(7) 1 calc R U P A 2
H22E H -0.0100 0.9910 0.6742 0.139 Uiso 0.472(7) 1 calc R U P A 2
H22F H -0.1160 0.9303 0.6422 0.139 Uiso 0.472(7) 1 calc R U P A 2
C23X C 0.0003(8) 0.9245(13) 0.5630(4) 0.097(4) Uiso 0.472(7) 1 d D . P A 2
H23D H 0.0364 1.0121 0.5778 0.146 Uiso 0.472(7) 1 calc R U P A 2
H23E H 0.0314 0.8796 0.5335 0.146 Uiso 0.472(7) 1 calc R U P A 2
H23F H -0.0684 0.9488 0.5450 0.146 Uiso 0.472(7) 1 calc R U P A 2
C24X C -0.0534(6) 0.6779(11) 0.5942(5) 0.110(4) Uani 0.472(7) 1 d D U P A 2
H24D H -0.0493 0.6161 0.6286 0.165 Uiso 0.472(7) 1 calc R U P A 2
H24E H -0.1229 0.6984 0.5767 0.165 Uiso 0.472(7) 1 calc R U P A 2
H24F H -0.0231 0.6291 0.5652 0.165 Uiso 0.472(7) 1 calc R U 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 O1 2.1078(15) 2_656 ?
Mn1 N1 2.193(2) . ?
Mn1 O1 2.2270(17) . ?
Mn1 N2 2.270(2) . ?
Mn1 Cl1 2.3571(9) . ?
O1 C1 1.315(3) . ?
O1 Mn1 2.1077(15) 2_656 ?
O2 C14 1.396(3) . ?
O2 C13 1.400(3) . ?
N1 C7 1.281(3) . ?
N1 C8 1.432(3) . ?
N2 C20 1.292(3) . ?
N2 C19 1.430(3) . ?
C1 C2 1.399(4) . ?
C1 C6 1.424(3) . ?
C2 C3 1.409(3) . ?
C2 C20 1.444(3) 2_656 ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 C21 1.546(4) . ?
C5 C6 1.410(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(4) . ?
C8 C13 1.382(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(4) . ?
C12 H12 0.9300 . ?
C14 C15 1.364(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.385(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C20 C2 1.444(3) 2_656 ?
C20 H20 0.9300 . ?
C21 C22 1.467(7) . ?
C21 C23X 1.478(9) . ?
C21 C23 1.525(9) . ?
C21 C24X 1.529(9) . ?
C21 C22X 1.589(8) . ?
C21 C24 1.598(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22X H22D 0.9600 . ?
C22X H22E 0.9600 . ?
C22X H22F 0.9600 . ?
C23X H23D 0.9600 . ?
C23X H23E 0.9600 . ?
C23X H23F 0.9600 . ?
C24X H24D 0.9600 . ?
C24X H24E 0.9600 . ?
C24X H24F 0.9600 . ?

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
O1 Mn1 N1 111.69(8) 2_656 . ?
O1 Mn1 O1 73.26(7) 2_656 . ?
N1 Mn1 O1 79.97(7) . . ?
O1 Mn1 N2 82.17(7) 2_656 . ?
N1 Mn1 N2 112.92(8) . . ?
O1 Mn1 N2 155.22(6) . . ?
O1 Mn1 Cl1 127.07(6) 2_656 . ?
N1 Mn1 Cl1 116.36(6) . . ?
O1 Mn1 Cl1 94.20(6) . . ?
N2 Mn1 Cl1 98.15(6) . . ?
C1 O1 Mn1 132.70(15) . 2_656 ?
C1 O1 Mn1 126.27(14) . . ?
Mn1 O1 Mn1 100.80(7) 2_656 . ?
C14 O2 C13 117.6(2) . . ?
C7 N1 C8 117.2(2) . . ?
C7 N1 Mn1 126.72(18) . . ?
C8 N1 Mn1 115.83(17) . . ?
C20 N2 C19 114.8(2) . . ?
C20 N2 Mn1 126.03(17) . . ?
C19 N2 Mn1 119.15(14) . . ?
O1 C1 C2 122.3(2) . . ?
O1 C1 C6 120.3(2) . . ?
C2 C1 C6 117.4(2) . . ?
C1 C2 C3 119.8(2) . . ?
C1 C2 C20 125.4(2) . 2_656 ?
C3 C2 C20 114.7(2) . 2_656 ?
C4 C3 C2 123.7(3) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 115.9(2) . . ?
C3 C4 C21 121.9(3) . . ?
C5 C4 C21 122.2(3) . . ?
C4 C5 C6 123.6(3) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C7 115.9(2) . . ?
C1 C6 C7 124.8(2) . . ?
N1 C7 C6 126.9(2) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 C13 119.8(3) . . ?
C9 C8 N1 122.9(3) . . ?
C13 C8 N1 117.3(3) . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.7(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C8 121.8(3) . . ?
C12 C13 O2 123.4(3) . . ?
C8 C13 O2 114.7(2) . . ?
C15 C14 O2 121.2(2) . . ?
C15 C14 C19 121.6(3) . . ?
O2 C14 C19 117.2(2) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 118.0(2) . . ?
C18 C19 N2 125.3(2) . . ?
C14 C19 N2 116.7(2) . . ?
N2 C20 C2 126.9(2) . 2_656 ?
N2 C20 H20 116.5 . . ?
C2 C20 H20 116.5 2_656 . ?
C22 C21 C23 113.3(6) . . ?
C23X C21 C24X 113.5(6) . . ?
C22 C21 C4 114.6(4) . . ?
C23X C21 C4 112.6(5) . . ?
C23 C21 C4 109.9(4) . . ?
C24X C21 C4 106.3(4) . . ?
C23X C21 C22X 106.7(6) . . ?
C24X C21 C22X 109.9(6) . . ?
C4 C21 C22X 107.7(4) . . ?
C22 C21 C24 108.7(6) . . ?
C23 C21 C24 103.1(6) . . ?
C4 C21 C24 106.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22X H22D 109.5 . . ?
C21 C22X H22E 109.5 . . ?
H22D C22X H22E 109.5 . . ?
C21 C22X H22F 109.5 . . ?
H22D C22X H22F 109.5 . . ?
H22E C22X H22F 109.5 . . ?
C21 C23X H23D 109.5 . . ?
C21 C23X H23E 109.5 . . ?
H23D C23X H23E 109.5 . . ?
C21 C23X H23F 109.5 . . ?
H23D C23X H23F 109.5 . . ?
H23E C23X H23F 109.5 . . ?
C21 C24X H24D 109.5 . . ?
C21 C24X H24E 109.5 . . ?
H24D C24X H24E 109.5 . . ?
C21 C24X H24F 109.5 . . ?
H24D C24X H24F 109.5 . . ?
H24E C24X H24F 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
Mn1 O1 C1 C2 -26.2(4) 2_656 . . . ?
Mn1 O1 C1 C2 147.1(2) . . . . ?
Mn1 O1 C1 C6 151.65(19) 2_656 . . . ?
Mn1 O1 C1 C6 -35.0(3) . . . . ?
O1 C1 C2 C3 -176.2(3) . . . . ?
C6 C1 C2 C3 5.9(4) . . . . ?
O1 C1 C2 C20 5.7(5) . . . 2_656 ?
C6 C1 C2 C20 -172.3(3) . . . 2_656 ?
C1 C2 C3 C4 -5.0(5) . . . . ?
C20 C2 C3 C4 173.4(3) 2_656 . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 C21 -179.0(3) . . . . ?
C3 C4 C5 C6 4.0(5) . . . . ?
C21 C4 C5 C6 -177.1(3) . . . . ?
C4 C5 C6 C1 -2.9(5) . . . . ?
C4 C5 C6 C7 178.7(3) . . . . ?
O1 C1 C6 C5 179.8(3) . . . . ?
C2 C1 C6 C5 -2.2(4) . . . . ?
O1 C1 C6 C7 -1.9(4) . . . . ?
C2 C1 C6 C7 176.0(3) . . . . ?
C8 N1 C7 C6 -179.2(2) . . . . ?
Mn1 N1 C7 C6 7.2(4) . . . . ?
C5 C6 C7 N1 -164.5(3) . . . . ?
C1 C6 C7 N1 17.1(4) . . . . ?
C7 N1 C8 C9 47.8(3) . . . . ?
Mn1 N1 C8 C9 -137.9(2) . . . . ?
C7 N1 C8 C13 -133.9(2) . . . . ?
Mn1 N1 C8 C13 40.4(3) . . . . ?
C13 C8 C9 C10 -1.1(4) . . . . ?
N1 C8 C9 C10 177.1(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
C9 C10 C11 C12 1.5(4) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C11 C12 C13 C8 -0.1(4) . . . . ?
C11 C12 C13 O2 176.2(2) . . . . ?
C9 C8 C13 C12 1.3(4) . . . . ?
N1 C8 C13 C12 -177.0(2) . . . . ?
C9 C8 C13 O2 -175.3(2) . . . . ?
N1 C8 C13 O2 6.4(3) . . . . ?
C14 O2 C13 C12 30.8(3) . . . . ?
C14 O2 C13 C8 -152.6(2) . . . . ?
C13 O2 C14 C15 -91.0(3) . . . . ?
C13 O2 C14 C19 90.3(3) . . . . ?
O2 C14 C15 C16 -179.3(3) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C19 -2.1(5) . . . . ?
C17 C18 C19 C14 3.3(4) . . . . ?
C17 C18 C19 N2 -176.4(3) . . . . ?
C15 C14 C19 C18 -2.0(4) . . . . ?
O2 C14 C19 C18 176.8(2) . . . . ?
C15 C14 C19 N2 177.8(2) . . . . ?
O2 C14 C19 N2 -3.5(4) . . . . ?
C20 N2 C19 C18 36.4(4) . . . . ?
Mn1 N2 C19 C18 -143.4(2) . . . . ?
C20 N2 C19 C14 -143.3(3) . . . . ?
Mn1 N2 C19 C14 36.9(3) . . . . ?
C19 N2 C20 C2 174.6(3) . . . 2_656 ?
Mn1 N2 C20 C2 -5.5(4) . . . 2_656 ?
C3 C4 C21 C22 1.7(8) . . . . ?
C5 C4 C21 C22 -177.1(7) . . . . ?
C3 C4 C21 C23X 174.1(6) . . . . ?
C5 C4 C21 C23X -4.8(7) . . . . ?
C3 C4 C21 C23 130.6(6) . . . . ?
C5 C4 C21 C23 -48.2(7) . . . . ?
C3 C4 C21 C24X -61.0(7) . . . . ?
C5 C4 C21 C24X 120.1(6) . . . . ?
C3 C4 C21 C22X 56.7(7) . . . . ?
C5 C4 C21 C22X -122.2(6) . . . . ?
C3 C4 C21 C24 -118.4(6) . . . . ?
C5 C4 C21 C24 62.7(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
C9 H9 Cl1 0.93 2.86 3.650(3) 143.9 1_565
C15 H15 Cl1 0.93 2.99 3.885(3) 161.6 3_666

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.056


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_5.2MeCN
_database_code_depnum_ccdc_archive 'CCDC 1415955'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C58 H60 Cl2 Mn2 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C62 H66 Cl2 Mn2 N6 O4'
_chemical_formula_weight         1139.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0062 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1438 0.1517 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3323 0.6971 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.251(3)
_cell_length_b                   12.594(4)
_cell_length_c                   12.781(4)
_cell_angle_alpha                82.736(5)
_cell_angle_beta                 83.976(5)
_cell_angle_gamma                70.543(5)
_cell_volume                     1389.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3312
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.28

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.552
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS v2.10, Sheldrick, G.M., (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6897
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10273
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.562
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_full        23.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4710
_reflns_number_gt                3112
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_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)+(0.1647P)²+1.5828P] 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         4710
_refine_ls_number_parameters     383
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0836
_refine_ls_wR_factor_ref         0.2732
_refine_ls_wR_factor_gt          0.2344
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.050
_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 0.89129(10) 0.42586(9) 0.28577(7) 0.0547(4) Uani 1 1 d . . . . .
Cl1 Cl 1.0937(2) 0.27105(16) 0.35904(14) 0.0697(5) Uani 1 1 d . . . . .
O1 O 1.0024(5) 0.5164(4) 0.2201(3) 0.0639(13) Uani 1 1 d . . . . .
C1 C 0.9909(6) 0.6214(6) 0.2338(4) 0.0509(15) Uani 1 1 d . . . . .
C2 C 1.0573(7) 0.6805(7) 0.1527(4) 0.0617(19) Uani 1 1 d . . . . .
C3 C 1.0459(7) 0.7907(7) 0.1654(5) 0.0635(19) Uani 1 1 d . . . . .
H3 H 1.0866 0.8319 0.1095 0.076 Uiso 1 1 calc R U . . .
C4 C 0.9773(8) 0.8454(6) 0.2568(6) 0.0665(19) Uani 1 1 d D . . . .
C5 C 0.9151(8) 0.7859(5) 0.3355(5) 0.0616(17) Uani 1 1 d . . . . .
H5 H 0.8693 0.8201 0.3982 0.074 Uiso 1 1 calc R U . . .
C6 C 0.9174(6) 0.6737(5) 0.3254(4) 0.0460(13) Uani 1 1 d . . . . .
C7 C 0.989(2) 0.9637(10) 0.2794(14) 0.096(4) Uani 0.560(18) 1 d D U P A 1
C8 C 0.999(3) 1.0435(15) 0.1798(14) 0.118(6) Uani 0.560(18) 1 d D U P A 1
H8A H 1.0859 1.0053 0.1325 0.177 Uiso 0.560(18) 1 calc R U P A 1
H8B H 0.9034 1.0642 0.1436 0.177 Uiso 0.560(18) 1 calc R U P A 1
H8C H 1.0127 1.1119 0.1997 0.177 Uiso 0.560(18) 1 calc R U P A 1
C9 C 1.138(2) 0.9460(13) 0.336(2) 0.114(5) Uani 0.560(18) 1 d D U P A 1
H9A H 1.2280 0.9014 0.2948 0.171 Uiso 0.560(18) 1 calc R U P A 1
H9B H 1.1483 1.0197 0.3436 0.171 Uiso 0.560(18) 1 calc R U P A 1
H9C H 1.1318 0.9057 0.4067 0.171 Uiso 0.560(18) 1 calc R U P A 1
C10 C 0.851(3) 1.033(3) 0.3447(18) 0.105(6) Uani 0.560(18) 1 d D U P A 1
H10A H 0.8360 0.9878 0.4107 0.157 Uiso 0.560(18) 1 calc R U P A 1
H10B H 0.8683 1.1015 0.3607 0.157 Uiso 0.560(18) 1 calc R U P A 1
H10C H 0.7591 1.0538 0.3046 0.157 Uiso 0.560(18) 1 calc R U P A 1
C7X C 0.967(2) 0.9707(13) 0.2553(18) 0.114(6) Uani 0.440(18) 1 d D U P A 2
C8X C 0.884(3) 1.0325(19) 0.1586(17) 0.131(7) Uani 0.440(18) 1 d D U P A 2
H8D H 0.9436 1.0008 0.0952 0.197 Uiso 0.440(18) 1 calc R U P A 2
H8E H 0.7823 1.0239 0.1628 0.197 Uiso 0.440(18) 1 calc R U P A 2
H8F H 0.8733 1.1130 0.1550 0.197 Uiso 0.440(18) 1 calc R U P A 2
C9X C 1.136(2) 0.9668(17) 0.249(3) 0.120(6) Uani 0.440(18) 1 d D U P A 2
H9D H 1.1864 0.9404 0.1812 0.180 Uiso 0.440(18) 1 calc R U P A 2
H9E H 1.1398 1.0427 0.2541 0.180 Uiso 0.440(18) 1 calc R U P A 2
H9F H 1.1884 0.9148 0.3070 0.180 Uiso 0.440(18) 1 calc R U P A 2
C10X C 0.888(3) 1.011(3) 0.3584(19) 0.108(7) Uani 0.440(18) 1 d D U P A 2
H10D H 0.9497 0.9663 0.4165 0.162 Uiso 0.440(18) 1 calc R U P A 2
H10E H 0.8774 1.0910 0.3591 0.162 Uiso 0.440(18) 1 calc R U P A 2
H10F H 0.7864 1.0019 0.3670 0.162 Uiso 0.440(18) 1 calc R U P A 2
C11 C 0.8454(6) 0.6184(5) 0.4083(4) 0.0451(13) Uani 1 1 d . . . . .
H11 H 0.8049 0.6570 0.4696 0.054 Uiso 1 1 calc R U . . .
N1 N 0.8305(5) 0.5194(4) 0.4071(3) 0.0427(11) Uani 1 1 d . . . . .
C12 C 0.7528(6) 0.4710(5) 0.4910(4) 0.0425(12) Uani 1 1 d . . . . .
C13 C 0.7352(6) 0.4950(5) 0.5960(4) 0.0438(13) Uani 1 1 d . . . . .
H13 H 0.7753 0.5490 0.6162 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6591(7) 0.4396(5) 0.6702(4) 0.0480(14) Uani 1 1 d . . . . .
H14 H 0.6459 0.4567 0.7416 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6010(7) 0.3590(5) 0.6419(4) 0.0496(14) Uani 1 1 d . . . . .
H15 H 0.5494 0.3213 0.6941 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6183(7) 0.3337(5) 0.5387(4) 0.0496(14) Uani 1 1 d . . . . .
H16 H 0.5798 0.2781 0.5199 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6925(6) 0.3900(5) 0.4619(4) 0.0460(13) Uani 1 1 d . . . . .
N2 N 0.7199(5) 0.3716(4) 0.3526(3) 0.0449(11) Uani 1 1 d . . . . .
C18 C 0.6304(6) 0.3337(5) 0.3053(4) 0.0430(12) Uani 1 1 d . . . . .
H18 H 0.5524 0.3120 0.3478 0.052 Uiso 1 1 calc R U . . .
O2 O 0.8689(5) 0.3774(5) 0.1578(3) 0.0685(14) Uani 1 1 d . . . . .
C19 C 0.7584(6) 0.3462(6) 0.1260(4) 0.0503(14) Uani 1 1 d . . . . .
C20 C 0.6416(6) 0.3226(5) 0.1950(4) 0.0410(12) Uani 1 1 d . . . . .
C21 C 0.5270(6) 0.2902(5) 0.1526(4) 0.0446(13) Uani 1 1 d . . . . .
H21 H 0.4491 0.2731 0.1992 0.054 Uiso 1 1 calc R U . . .
C22 C 0.5266(6) 0.2832(5) 0.0461(4) 0.0438(13) Uani 1 1 d . . . . .
C23 C 0.6427(7) 0.3095(5) -0.0204(4) 0.0493(14) Uani 1 1 d . . . . .
H23 H 0.6441 0.3045 -0.0941 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7556(7) 0.3425(7) 0.0158(4) 0.0589(18) Uani 1 1 d . . . . .
C25 C 0.4087(8) 0.2478(6) -0.0043(5) 0.0684(17) Uani 1 1 d D U . . .
C26 C 0.4929(11) 0.1449(8) -0.0660(7) 0.092(2) Uani 1 1 d D U . . .
H26A H 0.5647 0.1646 -0.1207 0.138 Uiso 1 1 calc R U . . .
H26B H 0.4178 0.1228 -0.0992 0.138 Uiso 1 1 calc R U . . .
H26C H 0.5498 0.0817 -0.0174 0.138 Uiso 1 1 calc R U . . .
C27 C 0.2956(11) 0.2138(10) 0.0812(6) 0.102(3) Uani 1 1 d D U . . .
H27A H 0.3537 0.1529 0.1313 0.154 Uiso 1 1 calc R U . . .
H27B H 0.2252 0.1876 0.0473 0.154 Uiso 1 1 calc R U . . .
H27C H 0.2366 0.2794 0.1190 0.154 Uiso 1 1 calc R U . . .
C28 C 0.3207(9) 0.3443(8) -0.0809(6) 0.090(2) Uani 1 1 d D U . . .
H28A H 0.2547 0.4066 -0.0413 0.135 Uiso 1 1 calc R U . . .
H28B H 0.2573 0.3178 -0.1213 0.135 Uiso 1 1 calc R U . . .
H28C H 0.3935 0.3709 -0.1295 0.135 Uiso 1 1 calc R U . . .
C29 C 0.8693(13) 0.3829(12) -0.0596(6) 0.129(5) Uani 1 1 d . . . . .
H29A H 0.8157 0.4622 -0.0866 0.155 Uiso 1 1 calc R U . . .
H29B H 0.9527 0.3842 -0.0177 0.155 Uiso 1 1 calc R U . . .
N3 N 0.4562(14) 0.1486(12) 0.4917(18) 0.234(8) Uani 1 1 d . U . . .
C30 C 0.441(3) 0.096(2) 0.413(2) 0.244(8) Uani 1 1 d . U . . .
C31 C 0.468(2) 0.007(2) 0.337(2) 0.272(10) Uani 1 1 d . U . . .
H31A H 0.3904 0.0338 0.2849 0.408 Uiso 1 1 calc R U . . .
H31B H 0.5705 -0.0074 0.3016 0.408 Uiso 1 1 calc R U . . .
H31C H 0.4601 -0.0630 0.3770 0.408 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 O1 1.849(4) . ?
Mn1 O2 1.871(4) . ?
Mn1 N1 1.986(4) . ?
Mn1 N2 2.000(5) . ?
Mn1 Cl1 2.379(2) . ?
O1 C1 1.323(8) . ?
C1 C2 1.407(9) . ?
C1 C6 1.413(8) . ?
C2 C3 1.385(11) . ?
C2 C29 1.492(11) 2_765 ?
C3 C4 1.413(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(9) . ?
C4 C7X 1.546(17) . ?
C4 C7 1.593(15) . ?
C5 C6 1.427(9) . ?
C5 H5 0.9500 . ?
C6 C11 1.423(8) . ?
C7 C10 1.519(13) . ?
C7 C8 1.532(14) . ?
C7 C9 1.565(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7X C10X 1.498(14) . ?
C7X C8X 1.508(15) . ?
C7X C9X 1.540(17) . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 N1 1.302(8) . ?
C11 H11 0.9500 . ?
N1 C12 1.416(7) . ?
C12 C13 1.393(7) . ?
C12 C17 1.417(8) . ?
C13 C14 1.379(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(8) . ?
C16 H16 0.9500 . ?
C17 N2 1.427(7) . ?
N2 C18 1.312(7) . ?
C18 C20 1.425(7) . ?
C18 H18 0.9500 . ?
O2 C19 1.326(7) . ?
C19 C20 1.408(8) . ?
C19 C24 1.418(8) . ?
C20 C21 1.431(8) . ?
C21 C22 1.376(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(8) . ?
C22 C25 1.532(8) . ?
C23 C24 1.385(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.521(9) . ?
C25 C28 1.518(10) . ?
C25 C26 1.538(9) . ?
C25 C27 1.554(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C2 1.492(11) 2_765 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N3 C30 1.32(3) . ?
C30 C31 1.51(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O1 Mn1 O2 92.54(19) . . ?
O1 Mn1 N1 90.49(19) . . ?
O2 Mn1 N1 156.4(2) . . ?
O1 Mn1 N2 162.9(2) . . ?
O2 Mn1 N2 89.29(18) . . ?
N1 Mn1 N2 81.26(19) . . ?
O1 Mn1 Cl1 100.01(17) . . ?
O2 Mn1 Cl1 102.82(18) . . ?
N1 Mn1 Cl1 99.64(14) . . ?
N2 Mn1 Cl1 96.19(14) . . ?
C1 O1 Mn1 130.1(4) . . ?
O1 C1 C2 117.1(5) . . ?
O1 C1 C6 122.7(5) . . ?
C2 C1 C6 120.2(6) . . ?
C3 C2 C1 117.9(6) . . ?
C3 C2 C29 126.6(7) . 2_765 ?
C1 C2 C29 115.5(7) . 2_765 ?
C2 C3 C4 123.9(6) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.3(7) . . ?
C5 C4 C7X 125.5(10) . . ?
C3 C4 C7X 117.0(9) . . ?
C5 C4 C7 118.6(9) . . ?
C3 C4 C7 123.6(8) . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C11 122.3(6) . . ?
C1 C6 C5 119.1(5) . . ?
C11 C6 C5 118.7(5) . . ?
C10 C7 C8 103.8(14) . . ?
C10 C7 C9 109.0(15) . . ?
C8 C7 C9 105.1(13) . . ?
C10 C7 C4 113.2(18) . . ?
C8 C7 C4 114.3(13) . . ?
C9 C7 C4 110.8(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C10X C7X C8X 115.1(16) . . ?
C10X C7X C9X 109.9(16) . . ?
C8X C7X C9X 113.0(16) . . ?
C10X C7X C4 108(2) . . ?
C8X C7X C4 106.5(15) . . ?
C9X C7X C4 104.0(13) . . ?
C7X C8X H8D 109.5 . . ?
C7X C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7X C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7X C9X H9D 109.5 . . ?
C7X C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7X C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7X C10X H10D 109.5 . . ?
C7X C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7X C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
N1 C11 C6 125.4(5) . . ?
N1 C11 H11 117.3 . . ?
C6 C11 H11 117.3 . . ?
C11 N1 C12 122.4(5) . . ?
C11 N1 Mn1 125.6(4) . . ?
C12 N1 Mn1 111.7(4) . . ?
C13 C12 N1 125.7(5) . . ?
C13 C12 C17 119.6(5) . . ?
N1 C12 C17 114.7(5) . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 120.9(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 119.8(5) . . ?
C16 C17 N2 125.9(5) . . ?
C12 C17 N2 114.3(5) . . ?
C18 N2 C17 121.4(5) . . ?
C18 N2 Mn1 127.3(4) . . ?
C17 N2 Mn1 111.0(4) . . ?
N2 C18 C20 124.9(5) . . ?
N2 C18 H18 117.6 . . ?
C20 C18 H18 117.6 . . ?
C19 O2 Mn1 131.6(4) . . ?
O2 C19 C20 123.4(5) . . ?
O2 C19 C24 117.2(5) . . ?
C20 C19 C24 119.3(5) . . ?
C19 C20 C18 122.1(5) . . ?
C19 C20 C21 119.1(5) . . ?
C18 C20 C21 118.8(5) . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.6(5) . . ?
C21 C22 C25 124.5(5) . . ?
C23 C22 C25 118.0(5) . . ?
C24 C23 C22 123.3(5) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C19 118.9(5) . . ?
C23 C24 C29 121.8(5) . . ?
C19 C24 C29 119.1(5) . . ?
C28 C25 C22 109.6(6) . . ?
C28 C25 C26 108.6(6) . . ?
C22 C25 C26 109.3(6) . . ?
C28 C25 C27 110.1(7) . . ?
C22 C25 C27 111.1(5) . . ?
C26 C25 C27 108.1(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C29 C24 119.3(7) 2_765 . ?
C2 C29 H29A 107.5 2_765 . ?
C24 C29 H29A 107.5 . . ?
C2 C29 H29B 107.5 2_765 . ?
C24 C29 H29B 107.5 . . ?
H29A C29 H29B 107.0 . . ?
N3 C30 C31 161(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O2 Mn1 O1 C1 135.3(5) . . . . ?
N1 Mn1 O1 C1 -21.3(5) . . . . ?
N2 Mn1 O1 C1 39.5(9) . . . . ?
Cl1 Mn1 O1 C1 -121.2(5) . . . . ?
Mn1 O1 C1 C2 -161.5(4) . . . . ?
Mn1 O1 C1 C6 19.1(8) . . . . ?
O1 C1 C2 C3 179.7(5) . . . . ?
C6 C1 C2 C3 -0.9(8) . . . . ?
O1 C1 C2 C29 1.0(9) . . . 2_765 ?
C6 C1 C2 C29 -179.6(7) . . . 2_765 ?
C1 C2 C3 C4 2.7(9) . . . . ?
C29 C2 C3 C4 -178.7(8) 2_765 . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C2 C3 C4 C7X -176.9(11) . . . . ?
C2 C3 C4 C7 169.3(10) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C7X C4 C5 C6 173.7(12) . . . . ?
C7 C4 C5 C6 -172.5(9) . . . . ?
O1 C1 C6 C11 -2.2(8) . . . . ?
C2 C1 C6 C11 178.4(5) . . . . ?
O1 C1 C6 C5 177.8(5) . . . . ?
C2 C1 C6 C5 -1.6(8) . . . . ?
C4 C5 C6 C1 2.5(9) . . . . ?
C4 C5 C6 C11 -177.5(6) . . . . ?
C5 C4 C7 C10 -38.5(19) . . . . ?
C3 C4 C7 C10 150.3(14) . . . . ?
C5 C4 C7 C8 -157.2(13) . . . . ?
C3 C4 C7 C8 31.7(18) . . . . ?
C5 C4 C7 C9 84.3(15) . . . . ?
C3 C4 C7 C9 -86.8(14) . . . . ?
C5 C4 C7X C10X 4(2) . . . . ?
C3 C4 C7X C10X 179.0(15) . . . . ?
C5 C4 C7X C8X -119.4(15) . . . . ?
C3 C4 C7X C8X 55.1(16) . . . . ?
C5 C4 C7X C9X 121.0(16) . . . . ?
C3 C4 C7X C9X -64.5(16) . . . . ?
C1 C6 C11 N1 -4.4(9) . . . . ?
C5 C6 C11 N1 175.6(6) . . . . ?
C6 C11 N1 C12 -177.8(5) . . . . ?
C6 C11 N1 Mn1 -4.5(8) . . . . ?
C11 N1 C12 C13 -25.8(8) . . . . ?
Mn1 N1 C12 C13 160.0(4) . . . . ?
C11 N1 C12 C17 155.5(5) . . . . ?
Mn1 N1 C12 C17 -18.7(5) . . . . ?
N1 C12 C13 C14 -178.7(5) . . . . ?
C17 C12 C13 C14 -0.1(8) . . . . ?
C12 C13 C14 C15 0.8(8) . . . . ?
C13 C14 C15 C16 -0.4(8) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C15 C16 C17 C12 1.4(8) . . . . ?
C15 C16 C17 N2 179.3(5) . . . . ?
C13 C12 C17 C16 -1.0(8) . . . . ?
N1 C12 C17 C16 177.8(5) . . . . ?
C13 C12 C17 N2 -179.1(5) . . . . ?
N1 C12 C17 N2 -0.3(7) . . . . ?
C16 C17 N2 C18 26.8(8) . . . . ?
C12 C17 N2 C18 -155.3(5) . . . . ?
C16 C17 N2 Mn1 -159.0(5) . . . . ?
C12 C17 N2 Mn1 18.9(6) . . . . ?
C17 N2 C18 C20 174.2(5) . . . . ?
Mn1 N2 C18 C20 1.0(8) . . . . ?
O1 Mn1 O2 C19 -149.5(6) . . . . ?
N1 Mn1 O2 C19 -52.5(10) . . . . ?
N2 Mn1 O2 C19 13.4(7) . . . . ?
Cl1 Mn1 O2 C19 109.6(6) . . . . ?
Mn1 O2 C19 C20 -13.0(10) . . . . ?
Mn1 O2 C19 C24 163.8(5) . . . . ?
O2 C19 C20 C18 1.9(10) . . . . ?
C24 C19 C20 C18 -174.8(6) . . . . ?
O2 C19 C20 C21 179.6(6) . . . . ?
C24 C19 C20 C21 2.9(9) . . . . ?
N2 C18 C20 C19 3.7(9) . . . . ?
N2 C18 C20 C21 -174.1(5) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C18 C20 C21 C22 176.9(5) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C20 C21 C22 C25 179.3(6) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C25 C22 C23 C24 180.0(7) . . . . ?
C22 C23 C24 C19 2.3(11) . . . . ?
C22 C23 C24 C29 -173.1(8) . . . . ?
O2 C19 C24 C23 179.5(7) . . . . ?
C20 C19 C24 C23 -3.6(10) . . . . ?
O2 C19 C24 C29 -4.9(11) . . . . ?
C20 C19 C24 C29 172.1(8) . . . . ?
C21 C22 C25 C28 118.4(7) . . . . ?
C23 C22 C25 C28 -62.0(8) . . . . ?
C21 C22 C25 C26 -122.7(7) . . . . ?
C23 C22 C25 C26 56.9(8) . . . . ?
C21 C22 C25 C27 -3.5(10) . . . . ?
C23 C22 C25 C27 176.1(7) . . . . ?
C23 C24 C29 C2 -44.2(14) . . . 2_765 ?
C19 C24 C29 C2 140.4(8) . . . 2_765 ?

_refine_diff_density_max         0.686
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.098

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1415956'
_audit_update_record             
;
2015-07-30 deposited with the CCDC.
2015-10-19 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         'C25 H27 N2 O 1+, C2 H3 N Mn Cl3 1-'
_chemical_formula_sum            'C27 H30 Cl3 Mn N3 O'
_chemical_formula_weight         573.83

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'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   8.6706(4)
_cell_length_b                   23.5547(10)
_cell_length_c                   27.6317(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.6782(7)
_cell_angle_gamma                90
_cell_volume                     5592.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8621
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.51

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.783
_shelx_estimated_absorpt_T_min   0.811
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   'SADABS v2012/1, Sheldrick, G.M., (2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33498
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.487
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8544
_reflns_number_gt                6516
_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       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0483P)²+3.2188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8544
_refine_ls_number_parameters     330
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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_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 0.62801(3) 0.22289(2) 0.09038(2) 0.02611(7) Uani 1 1 d . . . . .
Cl1 Cl 0.40617(5) 0.21805(2) 0.12967(2) 0.03427(10) Uani 1 1 d . . . . .
Cl2 Cl 0.83629(5) 0.27464(2) 0.12861(2) 0.04039(11) Uani 1 1 d . . . . .
Cl3 Cl 0.69875(6) 0.12963(2) 0.07592(2) 0.04085(11) Uani 1 1 d . . . . .
N3 N 0.54949(19) 0.26503(7) 0.02247(6) 0.0382(3) Uani 1 1 d . . . . .
C26 C 0.4993(2) 0.28873(7) -0.01155(6) 0.0313(3) Uani 1 1 d . . . . .
C27 C 0.4324(2) 0.31902(9) -0.05507(7) 0.0437(5) Uani 1 1 d . . . . .
H27A H 0.3233 0.3280 -0.0527 0.066 Uiso 1 1 calc R U . . .
H27B H 0.4381 0.2952 -0.0839 0.066 Uiso 1 1 calc R U . . .
H27C H 0.4905 0.3542 -0.0581 0.066 Uiso 1 1 calc R U . . .
O1 O 0.73868(13) 0.51978(4) 0.24526(4) 0.0280(2) Uani 1 1 d . . . . .
C1 C 0.72457(17) 0.57400(6) 0.24025(5) 0.0227(3) Uani 1 1 d . . . . .
C2 C 0.61542(17) 0.59938(6) 0.20227(5) 0.0229(3) Uani 1 1 d . . . . .
C3 C 0.60319(18) 0.65882(6) 0.19832(5) 0.0247(3) Uani 1 1 d . . . . .
H3 H 0.5292 0.6744 0.1734 0.030 Uiso 1 1 calc R U . . .
C4 C 0.69414(18) 0.69574(6) 0.22916(5) 0.0250(3) Uani 1 1 d . . . . .
C5 C 0.79942(18) 0.67181(6) 0.26561(5) 0.0254(3) Uani 1 1 d . . . . .
H5 H 0.8629 0.6964 0.2871 0.031 Uiso 1 1 calc R U . . .
C6 C 0.81663(17) 0.61296(6) 0.27222(5) 0.0232(3) Uani 1 1 d . . . . .
C7 C 0.6835(2) 0.75956(7) 0.22361(6) 0.0340(4) Uani 1 1 d . . . . .
H7A H 0.7734 0.7735 0.2091 0.051 Uiso 1 1 calc R U . . .
H7B H 0.6826 0.7770 0.2558 0.051 Uiso 1 1 calc R U . . .
H7C H 0.5876 0.7695 0.2024 0.051 Uiso 1 1 calc R U . . .
C8 C 0.92743(17) 0.59310(6) 0.31113(5) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.9866 0.6202 0.3312 0.029 Uiso 1 1 calc R U . . .
N1 N 0.95147(15) 0.53918(6) 0.32047(5) 0.0239(3) Uani 1 1 d D . . . .
H1 H 0.898(2) 0.5183(8) 0.2997(7) 0.046(6) Uiso 1 1 d D . . . .
C9 C 1.05678(17) 0.51495(6) 0.35869(5) 0.0226(3) Uani 1 1 d . . . . .
C10 C 1.06952(17) 0.45589(6) 0.35997(5) 0.0233(3) Uani 1 1 d . . . . .
C11 C 1.17085(18) 0.43171(6) 0.39776(6) 0.0255(3) Uani 1 1 d . . . . .
H11 H 1.1809 0.3916 0.3991 0.031 Uiso 1 1 calc R U . . .
C12 C 1.25762(17) 0.46427(7) 0.43348(5) 0.0253(3) Uani 1 1 d . . . . .
C13 C 1.24060(19) 0.52301(7) 0.43134(6) 0.0289(3) Uani 1 1 d . . . . .
H13 H 1.2982 0.5459 0.4557 0.035 Uiso 1 1 calc R U . . .
C14 C 1.14080(18) 0.54865(7) 0.39427(6) 0.0279(3) Uani 1 1 d . . . . .
H14 H 1.1300 0.5888 0.3932 0.033 Uiso 1 1 calc R U . . .
C15 C 0.9768(2) 0.41882(7) 0.32216(6) 0.0324(4) Uani 1 1 d . . . . .
H15A H 0.8654 0.4252 0.3228 0.049 Uiso 1 1 calc R U . . .
H15B H 1.0015 0.3789 0.3294 0.049 Uiso 1 1 calc R U . . .
H15C H 1.0032 0.4283 0.2897 0.049 Uiso 1 1 calc R U . . .
C16 C 1.3670(2) 0.43610(8) 0.47334(6) 0.0331(4) Uani 1 1 d . . . . .
H16A H 1.4683 0.4302 0.4621 0.050 Uiso 1 1 calc R U . . .
H16B H 1.3238 0.3994 0.4815 0.050 Uiso 1 1 calc R U . . .
H16C H 1.3799 0.4604 0.5024 0.050 Uiso 1 1 calc R U . . .
C17 C 0.51763(18) 0.56462(6) 0.16903(5) 0.0248(3) Uani 1 1 d . . . . .
H17 H 0.4452 0.5824 0.1449 0.030 Uiso 1 1 calc R U . . .
N2 N 0.52351(15) 0.50938(6) 0.17043(5) 0.0248(3) Uani 1 1 d D . . . .
H2 H 0.594(2) 0.4976(9) 0.1935(7) 0.043(6) Uiso 1 1 d D . . . .
C18 C 0.43140(17) 0.46993(6) 0.13975(5) 0.0241(3) Uani 1 1 d . . . . .
C19 C 0.45829(19) 0.41202(7) 0.14793(6) 0.0283(3) Uani 1 1 d . . . . .
C20 C 0.3669(2) 0.37413(7) 0.11773(7) 0.0339(4) Uani 1 1 d . . . . .
H20 H 0.3837 0.3346 0.1226 0.041 Uiso 1 1 calc R U . . .
C21 C 0.2523(2) 0.39174(7) 0.08079(7) 0.0330(4) Uani 1 1 d . . . . .
C22 C 0.22881(19) 0.44986(7) 0.07377(6) 0.0312(3) Uani 1 1 d . . . . .
H22 H 0.1510 0.4629 0.0488 0.037 Uiso 1 1 calc R U . . .
C23 C 0.31771(19) 0.48882(7) 0.10286(6) 0.0282(3) Uani 1 1 d . . . . .
H23 H 0.3012 0.5283 0.0977 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5802(2) 0.38981(8) 0.18744(7) 0.0376(4) Uani 1 1 d . . . . .
H24A H 0.5720 0.3484 0.1892 0.056 Uiso 1 1 calc R U . . .
H24B H 0.5640 0.4064 0.2189 0.056 Uiso 1 1 calc R U . . .
H24C H 0.6838 0.4002 0.1799 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1525(2) 0.34896(9) 0.05012(8) 0.0471(5) Uani 1 1 d . . . . .
H25A H 0.0666 0.3370 0.0675 0.071 Uiso 1 1 calc R U . . .
H25B H 0.2158 0.3159 0.0441 0.071 Uiso 1 1 calc R U . . .
H25C H 0.1104 0.3663 0.0189 0.071 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 N3 2.1514(15) . ?
Mn1 Cl2 2.3137(5) . ?
Mn1 Cl3 2.3295(5) . ?
Mn1 Cl1 2.3344(5) . ?
N3 C26 1.129(2) . ?
C26 C27 1.451(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 C1 1.2888(17) . ?
C1 C6 1.439(2) . ?
C1 C2 1.445(2) . ?
C2 C3 1.407(2) . ?
C2 C17 1.423(2) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C4 C7 1.513(2) . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.422(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.3072(19) . ?
C8 H8 0.9500 . ?
N1 C9 1.4203(18) . ?
N1 H1 0.847(15) . ?
C9 C14 1.391(2) . ?
C9 C10 1.396(2) . ?
C10 C11 1.393(2) . ?
C10 C15 1.509(2) . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 C16 1.508(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N2 1.303(2) . ?
C17 H17 0.9500 . ?
N2 C18 1.4279(19) . ?
N2 H2 0.866(15) . ?
C18 C23 1.393(2) . ?
C18 C19 1.397(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.508(2) . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(2) . ?
C21 C25 1.512(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9500 . ?
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
N3 Mn1 Cl2 106.97(4) . . ?
N3 Mn1 Cl3 110.20(5) . . ?
Cl2 Mn1 Cl3 111.58(2) . . ?
N3 Mn1 Cl1 104.11(5) . . ?
Cl2 Mn1 Cl1 117.05(2) . . ?
Cl3 Mn1 Cl1 106.612(18) . . ?
C26 N3 Mn1 174.83(16) . . ?
N3 C26 C27 179.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C1 C6 121.94(13) . . ?
O1 C1 C2 122.11(13) . . ?
C6 C1 C2 115.96(13) . . ?
C3 C2 C17 119.35(13) . . ?
C3 C2 C1 120.20(13) . . ?
C17 C2 C1 120.44(13) . . ?
C4 C3 C2 123.04(14) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C4 C3 117.18(14) . . ?
C5 C4 C7 120.22(14) . . ?
C3 C4 C7 122.59(13) . . ?
C4 C5 C6 123.00(14) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C8 118.20(14) . . ?
C5 C6 C1 120.62(13) . . ?
C8 C6 C1 121.19(13) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 122.87(14) . . ?
N1 C8 H8 118.6 . . ?
C6 C8 H8 118.6 . . ?
C8 N1 C9 127.38(13) . . ?
C8 N1 H1 111.9(15) . . ?
C9 N1 H1 120.7(15) . . ?
C14 C9 C10 121.24(13) . . ?
C14 C9 N1 121.33(13) . . ?
C10 C9 N1 117.41(13) . . ?
C11 C10 C9 117.79(14) . . ?
C11 C10 C15 120.46(14) . . ?
C9 C10 C15 121.75(13) . . ?
C12 C11 C10 122.30(14) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 118.31(13) . . ?
C11 C12 C16 120.27(14) . . ?
C13 C12 C16 121.41(14) . . ?
C14 C13 C12 121.06(14) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 119.30(14) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C2 122.54(14) . . ?
N2 C17 H17 118.7 . . ?
C2 C17 H17 118.7 . . ?
C17 N2 C18 128.00(13) . . ?
C17 N2 H2 111.4(14) . . ?
C18 N2 H2 120.6(14) . . ?
C23 C18 C19 121.11(14) . . ?
C23 C18 N2 120.78(14) . . ?
C19 C18 N2 118.11(14) . . ?
C20 C19 C18 117.31(15) . . ?
C20 C19 C24 119.90(15) . . ?
C18 C19 C24 122.79(15) . . ?
C21 C20 C19 122.83(15) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 118.18(15) . . ?
C20 C21 C25 120.82(17) . . ?
C22 C21 C25 120.97(17) . . ?
C23 C22 C21 120.71(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 119.86(15) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 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
O1 C1 C2 C3 179.61(14) . . . . ?
C6 C1 C2 C3 -0.3(2) . . . . ?
O1 C1 C2 C17 0.6(2) . . . . ?
C6 C1 C2 C17 -179.33(14) . . . . ?
C17 C2 C3 C4 -179.92(14) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C2 C3 C4 C7 178.07(15) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C7 C4 C5 C6 -179.00(15) . . . . ?
C4 C5 C6 C8 -179.44(14) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
O1 C1 C6 C5 179.53(14) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
O1 C1 C6 C8 -0.3(2) . . . . ?
C2 C1 C6 C8 179.66(14) . . . . ?
C5 C6 C8 N1 179.59(15) . . . . ?
C1 C6 C8 N1 -0.6(2) . . . . ?
C6 C8 N1 C9 -178.86(14) . . . . ?
C8 N1 C9 C14 5.4(2) . . . . ?
C8 N1 C9 C10 -176.37(15) . . . . ?
C14 C9 C10 C11 -0.8(2) . . . . ?
N1 C9 C10 C11 -179.07(13) . . . . ?
C14 C9 C10 C15 178.82(15) . . . . ?
N1 C9 C10 C15 0.6(2) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C15 C10 C11 C12 -179.59(15) . . . . ?
C10 C11 C12 C13 0.7(2) . . . . ?
C10 C11 C12 C16 -179.37(15) . . . . ?
C11 C12 C13 C14 -0.6(2) . . . . ?
C16 C12 C13 C14 179.39(16) . . . . ?
C12 C13 C14 C9 -0.1(3) . . . . ?
C10 C9 C14 C13 0.8(2) . . . . ?
N1 C9 C14 C13 179.03(14) . . . . ?
C3 C2 C17 N2 179.57(15) . . . . ?
C1 C2 C17 N2 -1.4(2) . . . . ?
C2 C17 N2 C18 179.29(14) . . . . ?
C17 N2 C18 C23 -0.3(2) . . . . ?
C17 N2 C18 C19 179.90(15) . . . . ?
C23 C18 C19 C20 0.0(2) . . . . ?
N2 C18 C19 C20 179.78(14) . . . . ?
C23 C18 C19 C24 179.98(15) . . . . ?
N2 C18 C19 C24 -0.2(2) . . . . ?
C18 C19 C20 C21 -0.3(2) . . . . ?
C24 C19 C20 C21 179.75(16) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C19 C20 C21 C25 -177.91(17) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C25 C21 C22 C23 178.22(17) . . . . ?
C21 C22 C23 C18 -0.3(3) . . . . ?
C19 C18 C23 C22 0.3(2) . . . . ?
N2 C18 C23 C22 -179.48(14) . . . . ?

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 H1 O1 0.847(15) 1.900(18) 2.6282(16) 143(2) .
N2 H2 O1 0.866(15) 1.850(17) 2.6048(17) 145(2) .
C27 H27A Cl1 0.98 2.92 3.466(2) 116.1 7
C27 H27B Cl2 0.98 2.95 3.756(2) 140.2 7_655
C27 H27C Cl3 0.98 2.83 3.538(2) 129.8 7_655
C8 H8 Cl1 0.95 2.66 3.5761(16) 162.1 4_655
C17 H17 Cl3 0.95 2.89 3.8351(16) 173.7 3_455
C23 H23 Cl3 0.95 2.59 3.5235(16) 168.1 3_455

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.060


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
