# Electronic Supplementary Material (ESI) for RSC Advances.
# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_CuCl2tppe4TCE
_database_code_depnum_ccdc_archive 'CCDC 1412223'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H32 Cl2 Cu N4, 4(C2 Cl4)'
_chemical_formula_sum            'C54 H32 Cl18 Cu N4'
_chemical_formula_weight         1438.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'A c a a'
_space_group_name_Hall           '-A 2ac 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1'
'x, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x, -y+1/2, -z+1/2'
'x-1/2, y+1/2, -z'
'-x, y+1/2, z'
'x-1/2, -y+1/2, z+1/2'

_cell_length_a                   23.675(3)
_cell_length_b                   29.299(4)
_cell_length_c                   34.539(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     23958(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             11504.0
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.047
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1778
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            91110
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.761
_diffrn_reflns_theta_min         1.253
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3868
_reflns_number_total             9755
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10274
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+90.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.3088
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C50-C49 \\sim C48-C47 \\sim C52-C51 \\sim C54-C53
 with sigma of 0.02
3. Rigid bond restraints
 C47, C48, C50, C49, C52, C51, C54, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C49 \\sim C50 \\sim C48 \\sim C47 \\sim C51 \\sim C52 \\sim C53 \\sim C54:
within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
N3 \\sim N4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C24 \\sim C44: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C45 \\sim C28: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7931(3) 0.3306(3) 0.5567(2) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.8249 0.3294 0.5399 0.031 Uiso 1 1 calc R . . . .
C2 C 0.7944(4) 0.3602(3) 0.5880(2) 0.030(2) Uani 1 1 d . . . . .
H2 H 0.8264 0.3792 0.5920 0.035 Uiso 1 1 calc R . . . .
C3 C 0.7492(4) 0.3620(3) 0.6137(2) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.7047(4) 0.3339(3) 0.6052(3) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.6727 0.3336 0.6218 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7055(4) 0.3059(3) 0.5731(2) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.6735 0.2873 0.5678 0.042 Uiso 1 1 calc R . . . .
C6 C 0.7508(3) 0.3928(3) 0.6477(2) 0.023(2) Uani 1 1 d . . . . .
C7 C 0.7872(3) 0.4295(3) 0.6511(2) 0.024(2) Uani 1 1 d . . . . .
H7 H 0.8128 0.4360 0.6307 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7869(3) 0.4570(3) 0.6838(2) 0.024(2) Uani 1 1 d . . . . .
H8 H 0.8130 0.4815 0.6855 0.029 Uiso 1 1 calc R . . . .
C9 C 0.7496(3) 0.4495(3) 0.7138(2) 0.0186(19) Uani 1 1 d . . . . .
C10 C 0.7136(3) 0.4119(3) 0.7114(2) 0.026(2) Uani 1 1 d . . . . .
H10 H 0.6891 0.4051 0.7324 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7133(4) 0.3848(3) 0.6792(2) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.6874 0.3601 0.6778 0.033 Uiso 1 1 calc R . . . .
C12 C 0.7494(3) 0.4766(3) 0.7505(2) 0.0197(18) Uani 1 1 d . . . . .
C13 C 0.7481(3) 0.4503(3) 0.7872(2) 0.0161(18) Uani 1 1 d . . . . .
C14 C 0.7898(3) 0.4183(3) 0.7927(2) 0.024(2) Uani 1 1 d . . . . .
H14 H 0.8187 0.4150 0.7738 0.028 Uiso 1 1 calc R . . . .
C15 C 0.7904(4) 0.3909(3) 0.8252(3) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.8196 0.3690 0.8284 0.037 Uiso 1 1 calc R . . . .
C16 C 0.7489(3) 0.3952(3) 0.8533(2) 0.022(2) Uani 1 1 d . . . . .
C17 C 0.7071(4) 0.4279(3) 0.8473(2) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.6784 0.4317 0.8663 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7059(3) 0.4548(3) 0.8149(2) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.6765 0.4764 0.8114 0.030 Uiso 1 1 calc R . . . .
C19 C 0.7480(4) 0.3661(3) 0.8882(2) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.7987(4) 0.3523(3) 0.9061(3) 0.037(2) Uani 1 1 d . . . . .
H20 H 0.8339 0.3632 0.8969 0.045 Uiso 1 1 calc R . . . .
C21 C 0.7969(4) 0.3228(3) 0.9371(3) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.8316 0.3144 0.9491 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7011(4) 0.3192(3) 0.9349(3) 0.039(3) Uani 1 1 d . . . . .
H22 H 0.6665 0.3088 0.9456 0.047 Uiso 1 1 calc R . . . .
C23 C 0.6988(4) 0.3477(3) 0.9033(3) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.6634 0.3548 0.8918 0.051 Uiso 1 1 calc R . . . .
N1 N 0.7496(3) 0.3042(2) 0.54931(19) 0.0251(17) Uani 1 1 d . . . . .
N2 N 0.7491(3) 0.3053(2) 0.95133(19) 0.0273(17) Uani 1 1 d . . . . .
Cl1 Cl 0.64680(11) 0.2500 0.5000 0.0212(7) Uani 1 2 d S T P . .
Cl2 Cl 0.64547(11) 0.2500 1.0000 0.0195(7) Uani 1 2 d S T P . .
Cu1 Cu 0.7500 0.2500 0.5000 0.0292(6) Uani 1 4 d S T P . .
Cu2 Cu 0.7500 0.2500 1.0000 0.0294(6) Uani 1 4 d S T P . .
C24 C 0.5383(4) 0.4489(4) 0.8278(3) 0.066(4) Uani 1 1 d . U . . .
H24 H 0.5716 0.4656 0.8219 0.079 Uiso 1 1 calc R . . . .
C25 C 0.5384(4) 0.4224(4) 0.8606(3) 0.066(4) Uani 1 1 d . . . . .
H25 H 0.5704 0.4227 0.8771 0.080 Uiso 1 1 calc R . . . .
C26 C 0.4933(3) 0.3957(3) 0.8697(2) 0.026(2) Uani 1 1 d . . . . .
C27 C 0.4484(4) 0.4003(4) 0.8456(3) 0.057(3) Uani 1 1 d . . . . .
H27 H 0.4146 0.3840 0.8511 0.068 Uiso 1 1 calc R . . . .
C28 C 0.4508(5) 0.4279(4) 0.8136(3) 0.058(3) Uani 1 1 d . U . . .
H28 H 0.4185 0.4294 0.7973 0.070 Uiso 1 1 calc R . . . .
C29 C 0.4932(3) 0.3645(3) 0.9037(2) 0.026(2) Uani 1 1 d . . . . .
C30 C 0.5338(4) 0.3673(3) 0.9330(2) 0.031(2) Uani 1 1 d . . . . .
H30 H 0.5617 0.3906 0.9317 0.037 Uiso 1 1 calc R . . . .
C31 C 0.5344(3) 0.3379(3) 0.9633(2) 0.023(2) Uani 1 1 d . . . . .
H31 H 0.5626 0.3410 0.9828 0.028 Uiso 1 1 calc R . . . .
C32 C 0.4946(3) 0.3032(3) 0.9664(2) 0.0189(18) Uani 1 1 d . . . . .
C33 C 0.4547(3) 0.3000(3) 0.9377(2) 0.024(2) Uani 1 1 d . . . . .
H33 H 0.4271 0.2766 0.9391 0.029 Uiso 1 1 calc R . . . .
C34 C 0.4535(3) 0.3295(3) 0.9071(2) 0.027(2) Uani 1 1 d . . . . .
H34 H 0.4252 0.3261 0.8878 0.032 Uiso 1 1 calc R . . . .
C35 C 0.5030(3) 0.2723(3) 0.5015(2) 0.0200(18) Uani 1 1 d . . . . .
C36 C 0.5021(3) 0.2969(3) 0.5395(2) 0.0204(19) Uani 1 1 d . . . . .
C37 C 0.5443(3) 0.3290(3) 0.5466(2) 0.024(2) Uani 1 1 d . . . . .
H37 H 0.5724 0.3343 0.5275 0.028 Uiso 1 1 calc R . . . .
C38 C 0.5460(3) 0.3532(3) 0.5807(2) 0.024(2) Uani 1 1 d . . . . .
H38 H 0.5763 0.3737 0.5855 0.028 Uiso 1 1 calc R . . . .
C39 C 0.5033(4) 0.3475(3) 0.6083(2) 0.0236(19) Uani 1 1 d . . . . .
C40 C 0.4623(3) 0.3158(3) 0.6009(2) 0.026(2) Uani 1 1 d . . . . .
H40 H 0.4333 0.3113 0.6195 0.032 Uiso 1 1 calc R . . . .
C41 C 0.4616(3) 0.2903(3) 0.5677(2) 0.0226(19) Uani 1 1 d . . . . .
H41 H 0.4330 0.2680 0.5640 0.027 Uiso 1 1 calc R . . . .
C42 C 0.5021(3) 0.3769(3) 0.6437(2) 0.026(2) Uani 1 1 d . . . . .
C43 C 0.5513(4) 0.3926(4) 0.6611(3) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.5871 0.3828 0.6519 0.055 Uiso 1 1 calc R . . . .
C44 C 0.5479(4) 0.4224(3) 0.6921(3) 0.041(3) Uani 1 1 d . U . . .
H44 H 0.5822 0.4325 0.7036 0.049 Uiso 1 1 calc R . . . .
C45 C 0.4534(4) 0.4226(4) 0.6904(3) 0.047(3) Uani 1 1 d . U . . .
H45 H 0.4182 0.4332 0.7001 0.056 Uiso 1 1 calc R . . . .
C46 C 0.4524(4) 0.3920(3) 0.6596(3) 0.041(3) Uani 1 1 d . . . . .
H46 H 0.4173 0.3815 0.6496 0.049 Uiso 1 1 calc R . . . .
N3 N 0.4957(3) 0.4527(2) 0.80414(19) 0.0279(17) Uani 1 1 d . U . . .
N4 N 0.4996(3) 0.4379(2) 0.70693(19) 0.0241(16) Uani 1 1 d . U . . .
Cl3 Cl 0.39418(11) 0.5000 0.7500 0.0215(7) Uani 1 2 d S T P . .
Cl4 Cl 0.60139(11) 0.5000 0.7500 0.0208(7) Uani 1 2 d S T P . .
Cu3 Cu 0.49774(6) 0.5000 0.7500 0.0297(4) Uani 1 2 d S T P . .
C53 C 0.3791(6) 0.5578(4) 0.4758(4) 0.077(4) Uani 1 1 d D U . . .
C54 C 0.3948(6) 0.5311(5) 0.4508(5) 0.092(4) Uani 1 1 d D U . . .
Cl17 Cl 0.45433(19) 0.50083(17) 0.45194(19) 0.158(2) Uani 1 1 d . . . . .
Cl18 Cl 0.35305(18) 0.52513(16) 0.40935(12) 0.1139(15) Uani 1 1 d . . . . .
Cl19 Cl 0.31886(15) 0.58943(14) 0.47605(12) 0.0990(13) Uani 1 1 d . . . . .
Cl20 Cl 0.42059(17) 0.56816(14) 0.51748(12) 0.1048(14) Uani 1 1 d . . . . .
C51 C 0.3475(6) 0.4702(5) 0.5618(4) 0.089(4) Uani 1 1 d D U . . .
C52 C 0.3676(6) 0.4421(5) 0.5401(4) 0.083(4) Uani 1 1 d D U . . .
Cl13 Cl 0.42987(16) 0.41355(14) 0.54479(12) 0.1011(13) Uani 1 1 d . . . . .
Cl14 Cl 0.33002(17) 0.42619(14) 0.49718(12) 0.0995(12) Uani 1 1 d . . . . .
Cl15 Cl 0.28519(17) 0.49714(15) 0.55664(14) 0.1173(16) Uani 1 1 d . . . . .
Cl16 Cl 0.38697(19) 0.48537(15) 0.60275(12) 0.1130(16) Uani 1 1 d . . . . .
C49 C 0.6263(8) 0.2860(6) 0.8189(5) 0.125(6) Uani 1 1 d D U . . .
C50 C 0.6430(7) 0.3063(6) 0.7928(5) 0.122(6) Uani 1 1 d D U . . .
Cl5 Cl 0.6719(2) 0.24068(15) 0.83465(16) 0.1335(18) Uani 1 1 d . . . . .
Cl6 Cl 0.70078(18) 0.30062(15) 0.76430(14) 0.1175(16) Uani 1 1 d . . . . .
Cl7 Cl 0.5975(2) 0.35386(16) 0.77784(15) 0.1308(18) Uani 1 1 d . . . . .
Cl8 Cl 0.56945(19) 0.29302(15) 0.84773(15) 0.1312(18) Uani 1 1 d . . . . .
C47 C 0.6116(7) 0.2042(6) 0.7152(5) 0.114(6) Uani 1 1 d D U . . .
C48 C 0.6132(8) 0.2321(6) 0.6903(5) 0.122(6) Uani 1 1 d D U . . .
Cl9 Cl 0.65890(19) 0.16255(16) 0.72578(16) 0.1336(18) Uani 1 1 d . . . . .
Cl10 Cl 0.6754(2) 0.23171(17) 0.66137(15) 0.1439(19) Uani 1 1 d . . . . .
Cl11 Cl 0.5690(2) 0.27267(19) 0.6778(2) 0.194(3) Uani 1 1 d . . . . .
Cl12 Cl 0.5524(2) 0.2036(2) 0.7451(2) 0.188(3) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.387(11) . ?
C1 N1 1.312(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(11) . ?
C3 C4 1.370(11) . ?
C3 C6 1.482(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(11) . ?
C5 H5 0.9500 . ?
C5 N1 1.330(10) . ?
C6 C7 1.382(11) . ?
C6 C11 1.424(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(11) . ?
C9 C10 1.395(11) . ?
C9 C12 1.495(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(11) . ?
C11 H11 0.9500 . ?
C12 C12 1.369(16) 3_566 ?
C12 C13 1.484(11) . ?
C13 C14 1.373(11) . ?
C13 C18 1.390(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(11) . ?
C16 C17 1.394(11) . ?
C16 C19 1.473(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(12) . ?
C19 C23 1.386(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(12) . ?
C21 H21 0.9500 . ?
C21 N2 1.335(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(12) . ?
C22 N2 1.335(10) . ?
C23 H23 0.9500 . ?
N1 Cu1 2.328(7) . ?
N2 Cu2 2.334(7) . ?
Cl1 Cu1 2.443(3) . ?
Cl2 Cu2 2.475(3) . ?
Cu1 N1 2.328(7) 4_656 ?
Cu1 N1 2.328(7) 6_654 ?
Cu1 N1 2.328(7) 7 ?
Cu1 Cl1 2.443(3) 6_654 ?
Cu2 N2 2.334(7) 7_556 ?
Cu2 N2 2.334(7) 4_657 ?
Cu2 N2 2.334(7) 6_654 ?
Cu2 Cl2 2.475(3) 6_654 ?
C24 H24 0.9500 . ?
C24 C25 1.374(13) . ?
C24 N3 1.302(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.358(12) . ?
C26 C27 1.357(12) . ?
C26 C29 1.490(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(13) . ?
C28 H28 0.9500 . ?
C28 N3 1.330(11) . ?
C29 C30 1.399(11) . ?
C29 C34 1.395(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.356(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.391(11) . ?
C32 C33 1.372(11) . ?
C32 C35 1.513(11) 11_656 ?
C33 H33 0.9500 . ?
C33 C34 1.364(11) . ?
C34 H34 0.9500 . ?
C35 C32 1.513(11) 11_655 ?
C35 C35 1.313(15) 7 ?
C35 C36 1.498(11) . ?
C36 C37 1.392(11) . ?
C36 C41 1.381(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.375(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.401(11) . ?
C39 C40 1.367(11) . ?
C39 C42 1.496(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(12) . ?
C42 C46 1.372(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(13) . ?
C44 H44 0.9500 . ?
C44 N4 1.332(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(12) . ?
C45 N4 1.313(11) . ?
C46 H46 0.9500 . ?
N3 Cu3 2.327(6) . ?
N4 Cu3 2.350(6) . ?
Cl3 Cu3 2.452(3) . ?
Cl4 Cu3 2.454(3) . ?
Cu3 N3 2.327(6) 3_566 ?
Cu3 N4 2.350(6) 3_566 ?
C53 C54 1.225(14) . ?
C53 Cl19 1.701(14) . ?
C53 Cl20 1.769(15) . ?
C54 Cl17 1.665(16) . ?
C54 Cl18 1.747(17) . ?
C51 C52 1.209(14) . ?
C51 Cl15 1.683(14) . ?
C51 Cl16 1.752(16) . ?
C52 Cl13 1.703(14) . ?
C52 Cl14 1.792(15) . ?
C49 C50 1.151(15) . ?
C49 Cl5 1.80(2) . ?
C49 Cl8 1.687(17) . ?
C50 Cl6 1.692(17) . ?
C50 Cl7 1.83(2) . ?
C47 C48 1.188(15) . ?
C47 Cl9 1.695(16) . ?
C47 Cl12 1.741(19) . ?
C48 Cl10 1.78(2) . ?
C48 Cl11 1.642(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(8) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(8) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 120.7(8) . . ?
C4 C3 C2 115.6(8) . . ?
C4 C3 C6 123.8(8) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(8) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 119.0 . . ?
N1 C5 C4 122.1(8) . . ?
N1 C5 H5 119.0 . . ?
C7 C6 C3 123.8(7) . . ?
C7 C6 C11 116.9(7) . . ?
C11 C6 C3 119.3(7) . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(7) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(7) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 118.0(7) . . ?
C8 C9 C12 123.7(7) . . ?
C10 C9 C12 118.0(7) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(8) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.4(8) . . ?
C10 C11 H11 119.3 . . ?
C12 C12 C9 120.7(9) 3_566 . ?
C12 C12 C13 122.9(9) 3_566 . ?
C13 C12 C9 116.5(7) . . ?
C14 C13 C12 117.3(7) . . ?
C14 C13 C18 119.0(7) . . ?
C18 C13 C12 123.6(7) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(8) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 117.3(8) . . ?
C15 C16 C19 122.0(8) . . ?
C17 C16 C19 120.6(7) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(8) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C16 120.9(8) . . ?
C23 C19 C16 123.0(8) . . ?
C23 C19 C20 115.9(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 118.2 . . ?
N2 C21 C20 123.5(8) . . ?
N2 C21 H21 118.2 . . ?
C23 C22 H22 118.1 . . ?
N2 C22 H22 118.1 . . ?
N2 C22 C23 123.9(8) . . ?
C19 C23 H23 119.9 . . ?
C22 C23 C19 120.1(8) . . ?
C22 C23 H23 119.9 . . ?
C1 N1 C5 118.3(7) . . ?
C1 N1 Cu1 122.7(5) . . ?
C5 N1 Cu1 118.8(6) . . ?
C21 N2 C22 116.6(7) . . ?
C21 N2 Cu2 121.5(6) . . ?
C22 N2 Cu2 121.8(6) . . ?
N1 Cu1 N1 86.0(3) 7 4_656 ?
N1 Cu1 N1 94.0(3) 7 6_654 ?
N1 Cu1 N1 86.0(3) . 6_654 ?
N1 Cu1 N1 179.6(3) . 7 ?
N1 Cu1 N1 94.0(3) . 4_656 ?
N1 Cu1 N1 179.6(3) 4_656 6_654 ?
N1 Cu1 Cl1 89.78(17) . . ?
N1 Cu1 Cl1 90.22(17) 7 6_654 ?
N1 Cu1 Cl1 89.78(17) 6_654 6_654 ?
N1 Cu1 Cl1 89.78(17) 7 . ?
N1 Cu1 Cl1 89.78(17) 4_656 6_654 ?
N1 Cu1 Cl1 90.22(17) 6_654 . ?
N1 Cu1 Cl1 90.22(17) . 6_654 ?
N1 Cu1 Cl1 90.22(17) 4_656 . ?
Cl1 Cu1 Cl1 180.0 . 6_654 ?
N2 Cu2 N2 92.1(3) 4_657 . ?
N2 Cu2 N2 92.1(3) 6_654 7_556 ?
N2 Cu2 N2 179.0(3) 4_657 6_654 ?
N2 Cu2 N2 87.9(3) 6_654 . ?
N2 Cu2 N2 87.9(3) 4_657 7_556 ?
N2 Cu2 N2 179.0(3) 7_556 . ?
N2 Cu2 Cl2 90.51(17) 4_657 . ?
N2 Cu2 Cl2 89.49(17) 6_654 6_654 ?
N2 Cu2 Cl2 90.51(17) . 6_654 ?
N2 Cu2 Cl2 90.51(17) 6_654 . ?
N2 Cu2 Cl2 90.51(17) 7_556 6_654 ?
N2 Cu2 Cl2 89.49(17) 7_556 . ?
N2 Cu2 Cl2 89.49(17) 4_657 6_654 ?
N2 Cu2 Cl2 89.49(17) . . ?
Cl2 Cu2 Cl2 180.0 . 6_654 ?
C25 C24 H24 117.8 . . ?
N3 C24 H24 117.8 . . ?
N3 C24 C25 124.5(9) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(9) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C29 122.5(8) . . ?
C27 C26 C25 114.7(8) . . ?
C27 C26 C29 122.7(8) . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(9) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 118.2 . . ?
N3 C28 C27 123.7(9) . . ?
N3 C28 H28 118.2 . . ?
C30 C29 C26 122.2(8) . . ?
C34 C29 C26 121.3(7) . . ?
C34 C29 C30 116.5(7) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(8) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(8) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C35 118.2(7) . 11_656 ?
C33 C32 C31 117.5(7) . . ?
C33 C32 C35 124.3(7) . 11_656 ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.1(8) . . ?
C34 C33 H33 119.0 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(8) . . ?
C33 C34 H34 119.5 . . ?
C35 C35 C32 122.4(9) 7 11_655 ?
C35 C35 C36 123.1(9) 7 . ?
C36 C35 C32 114.5(7) . 11_655 ?
C37 C36 C35 118.0(7) . . ?
C41 C36 C35 124.1(7) . . ?
C41 C36 C37 117.9(7) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(8) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(7) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C42 120.1(7) . . ?
C40 C39 C38 117.7(7) . . ?
C40 C39 C42 122.1(8) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(8) . . ?
C41 C40 H40 118.8 . . ?
C36 C41 H41 119.8 . . ?
C40 C41 C36 120.4(8) . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C39 121.9(8) . . ?
C46 C42 C39 121.8(8) . . ?
C46 C42 C43 116.2(8) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.7(8) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 117.9 . . ?
N4 C44 C43 124.1(8) . . ?
N4 C44 H44 117.9 . . ?
C46 C45 H45 117.7 . . ?
N4 C45 H45 117.7 . . ?
N4 C45 C46 124.5(8) . . ?
C42 C46 C45 119.8(8) . . ?
C42 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C24 N3 C28 114.7(8) . . ?
C24 N3 Cu3 122.6(6) . . ?
C28 N3 Cu3 122.6(6) . . ?
C44 N4 Cu3 121.5(6) . . ?
C45 N4 C44 115.6(7) . . ?
C45 N4 Cu3 121.6(6) . . ?
N3 Cu3 N3 177.7(4) 3_566 . ?
N3 Cu3 N4 87.3(2) . 3_566 ?
N3 Cu3 N4 92.8(2) . . ?
N3 Cu3 N4 92.8(2) 3_566 3_566 ?
N3 Cu3 N4 87.3(2) 3_566 . ?
N3 Cu3 Cl3 88.83(18) . . ?
N3 Cu3 Cl3 88.83(18) 3_566 . ?
N3 Cu3 Cl4 91.17(18) . . ?
N3 Cu3 Cl4 91.17(18) 3_566 . ?
N4 Cu3 N4 177.8(3) 3_566 . ?
N4 Cu3 Cl3 91.10(17) 3_566 . ?
N4 Cu3 Cl3 91.09(17) . . ?
N4 Cu3 Cl4 88.90(17) 3_566 . ?
N4 Cu3 Cl4 88.91(17) . . ?
Cl3 Cu3 Cl4 180.0 . . ?
C54 C53 Cl19 127.3(13) . . ?
C54 C53 Cl20 121.1(13) . . ?
Cl19 C53 Cl20 111.6(8) . . ?
C53 C54 Cl17 125.4(14) . . ?
C53 C54 Cl18 118.1(13) . . ?
Cl17 C54 Cl18 116.5(9) . . ?
C52 C51 Cl15 126.7(14) . . ?
C52 C51 Cl16 117.6(13) . . ?
Cl15 C51 Cl16 115.7(8) . . ?
C51 C52 Cl13 128.0(14) . . ?
C51 C52 Cl14 119.6(13) . . ?
Cl13 C52 Cl14 112.3(8) . . ?
C50 C49 Cl5 114.4(18) . . ?
C50 C49 Cl8 132(2) . . ?
Cl8 C49 Cl5 113.0(10) . . ?
C49 C50 Cl6 133(2) . . ?
C49 C50 Cl7 114.3(18) . . ?
Cl6 C50 Cl7 112.7(9) . . ?
C48 C47 Cl9 129.1(18) . . ?
C48 C47 Cl12 117.5(17) . . ?
Cl9 C47 Cl12 113.4(11) . . ?
C47 C48 Cl10 115.4(17) . . ?
C47 C48 Cl11 132.0(19) . . ?
Cl11 C48 Cl10 112.6(11) . . ?

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
C1 C2 C3 C4 -1.1(13) . . . . ?
C1 C2 C3 C6 178.7(8) . . . . ?
C2 C1 N1 C5 -0.4(13) . . . . ?
C2 C1 N1 Cu1 -174.6(6) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C2 C3 C6 C7 18.3(13) . . . . ?
C2 C3 C6 C11 -161.4(8) . . . . ?
C3 C4 C5 N1 1.4(15) . . . . ?
C3 C6 C7 C8 -179.7(8) . . . . ?
C3 C6 C11 C10 179.2(8) . . . . ?
C4 C3 C6 C7 -161.9(9) . . . . ?
C4 C3 C6 C11 18.4(13) . . . . ?
C4 C5 N1 C1 -1.0(14) . . . . ?
C4 C5 N1 Cu1 173.4(7) . . . . ?
C6 C3 C4 C5 180.0(9) . . . . ?
C6 C7 C8 C9 -1.4(13) . . . . ?
C7 C6 C11 C10 -0.6(12) . . . . ?
C7 C8 C9 C10 3.2(12) . . . . ?
C7 C8 C9 C12 176.9(8) . . . . ?
C8 C9 C10 C11 -3.6(12) . . . . ?
C8 C9 C12 C12 50.0(9) . . . 3_566 ?
C8 C9 C12 C13 -131.2(8) . . . . ?
C9 C10 C11 C6 2.4(13) . . . . ?
C9 C12 C13 C14 55.5(10) . . . . ?
C9 C12 C13 C18 -121.5(8) . . . . ?
C10 C9 C12 C12 -136.3(6) . . . 3_566 ?
C10 C9 C12 C13 42.5(10) . . . . ?
C11 C6 C7 C8 0.1(12) . . . . ?
C12 C9 C10 C11 -177.7(7) . . . . ?
C12 C12 C13 C14 -125.7(6) 3_566 . . . ?
C12 C12 C13 C18 57.2(9) 3_566 . . . ?
C12 C13 C14 C15 -177.3(8) . . . . ?
C12 C13 C18 C17 177.8(8) . . . . ?
C13 C14 C15 C16 -0.3(13) . . . . ?
C14 C13 C18 C17 0.8(12) . . . . ?
C14 C15 C16 C17 0.0(13) . . . . ?
C14 C15 C16 C19 179.3(8) . . . . ?
C15 C16 C17 C18 0.7(13) . . . . ?
C15 C16 C19 C20 35.5(13) . . . . ?
C15 C16 C19 C23 -138.9(10) . . . . ?
C16 C17 C18 C13 -1.1(13) . . . . ?
C16 C19 C20 C21 -175.8(9) . . . . ?
C16 C19 C23 C22 177.0(9) . . . . ?
C17 C16 C19 C20 -145.2(9) . . . . ?
C17 C16 C19 C23 40.4(13) . . . . ?
C18 C13 C14 C15 -0.1(12) . . . . ?
C19 C16 C17 C18 -178.6(8) . . . . ?
C19 C20 C21 N2 1.2(15) . . . . ?
C20 C19 C23 C22 2.4(14) . . . . ?
C20 C21 N2 C22 -2.6(14) . . . . ?
C20 C21 N2 Cu2 173.9(7) . . . . ?
C23 C19 C20 C21 -1.1(14) . . . . ?
C23 C22 N2 C21 4.1(15) . . . . ?
C23 C22 N2 Cu2 -172.4(8) . . . . ?
N1 C1 C2 C3 1.5(14) . . . . ?
N2 C22 C23 C19 -4.2(16) . . . . ?
C24 C25 C26 C27 -4.4(18) . . . . ?
C24 C25 C26 C29 176.3(11) . . . . ?
C25 C24 N3 C28 -1.1(18) . . . . ?
C25 C24 N3 Cu3 178.2(10) . . . . ?
C25 C26 C27 C28 3.5(17) . . . . ?
C25 C26 C29 C30 13.9(15) . . . . ?
C25 C26 C29 C34 -163.5(10) . . . . ?
C26 C27 C28 N3 -2(2) . . . . ?
C26 C29 C30 C31 -178.0(8) . . . . ?
C26 C29 C34 C33 177.8(8) . . . . ?
C27 C26 C29 C30 -165.3(10) . . . . ?
C27 C26 C29 C34 17.3(14) . . . . ?
C27 C28 N3 C24 0.2(17) . . . . ?
C27 C28 N3 Cu3 -179.1(9) . . . . ?
C29 C26 C27 C28 -177.2(10) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C30 C29 C34 C33 0.3(12) . . . . ?
C30 C31 C32 C33 -0.1(12) . . . . ?
C30 C31 C32 C35 -178.6(8) . . . 11_656 ?
C31 C32 C33 C34 -0.1(12) . . . . ?
C32 C33 C34 C29 0.0(13) . . . . ?
C32 C35 C36 C37 -52.9(9) 11_655 . . . ?
C32 C35 C36 C41 125.9(8) 11_655 . . . ?
C34 C29 C30 C31 -0.5(13) . . . . ?
C35 C32 C33 C34 178.3(8) 11_656 . . . ?
C35 C35 C36 C37 125.6(6) 7 . . . ?
C35 C35 C36 C41 -55.6(9) 7 . . . ?
C35 C36 C37 C38 179.5(7) . . . . ?
C35 C36 C41 C40 -176.8(8) . . . . ?
C36 C37 C38 C39 -3.3(13) . . . . ?
C37 C36 C41 C40 2.0(12) . . . . ?
C37 C38 C39 C40 3.3(12) . . . . ?
C37 C38 C39 C42 -174.3(8) . . . . ?
C38 C39 C40 C41 -0.8(13) . . . . ?
C38 C39 C42 C43 -33.1(13) . . . . ?
C38 C39 C42 C46 143.3(9) . . . . ?
C39 C40 C41 C36 -1.9(13) . . . . ?
C39 C42 C43 C44 175.2(9) . . . . ?
C39 C42 C46 C45 -174.1(9) . . . . ?
C40 C39 C42 C43 149.4(9) . . . . ?
C40 C39 C42 C46 -34.2(13) . . . . ?
C41 C36 C37 C38 0.6(12) . . . . ?
C42 C39 C40 C41 176.7(8) . . . . ?
C42 C43 C44 N4 -0.2(16) . . . . ?
C43 C42 C46 C45 2.5(15) . . . . ?
C43 C44 N4 C45 0.6(15) . . . . ?
C43 C44 N4 Cu3 -166.5(8) . . . . ?
C46 C42 C43 C44 -1.4(15) . . . . ?
C46 C45 N4 C44 0.6(15) . . . . ?
C46 C45 N4 Cu3 167.7(8) . . . . ?
N3 C24 C25 C26 3(2) . . . . ?
N4 C45 C46 C42 -2.2(17) . . . . ?
Cl19 C53 C54 Cl17 -179.9(8) . . . . ?
Cl19 C53 C54 Cl18 2(2) . . . . ?
Cl20 C53 C54 Cl17 1(2) . . . . ?
Cl20 C53 C54 Cl18 -176.7(7) . . . . ?
Cl15 C51 C52 Cl13 -178.9(8) . . . . ?
Cl15 C51 C52 Cl14 1(2) . . . . ?
Cl16 C51 C52 Cl13 2(2) . . . . ?
Cl16 C51 C52 Cl14 -178.5(7) . . . . ?
Cl5 C49 C50 Cl6 4(3) . . . . ?
Cl5 C49 C50 Cl7 -178.0(8) . . . . ?
Cl8 C49 C50 Cl6 178.1(11) . . . . ?
Cl8 C49 C50 Cl7 -4(3) . . . . ?
Cl9 C47 C48 Cl10 -3(3) . . . . ?
Cl9 C47 C48 Cl11 178.9(10) . . . . ?
Cl12 C47 C48 Cl10 178.7(9) . . . . ?
Cl12 C47 C48 Cl11 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method layering
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_MnCl2tppe4TCE
_database_code_depnum_ccdc_archive 'CCDC 1412453'
_audit_update_record             
;
2015-07-13 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_audit_creation_date             2015-07-09
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H32 Cl2 Mn N4, 4(C2 Cl4)'
_chemical_formula_sum            'C54 H32 Cl18 Mn N4'
_chemical_formula_weight         1429.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'A c a a'
_space_group_name_Hall           '-A 2ac 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1'
'x, -y+1/2, -z+1'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x, -y+1/2, -z+1/2'
'x-1/2, y+1/2, -z'
'-x, y+1/2, z'
'x-1/2, -y+1/2, z+1/2'

_cell_length_a                   23.717(4)
_cell_length_b                   29.432(5)
_cell_length_c                   34.422(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24028(7)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.8607.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             11440
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.058
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1583
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            229353
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         1.183
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5209
_reflns_number_total             10583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+418.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2856
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C50-C49 \\sim C54-C53 \\sim C52-C51 \\sim C48-C47
 with sigma of 0.02
3. Rigid bond restraints
 C47, C48, C50, C49, C53, C54, C52, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C54 \\sim C53 \\sim C51 \\sim C52 \\sim C48 \\sim C47 \\sim C49 \\sim C50:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
5.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
  C45(H45), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C24 C 1.0377(4) 0.9505(4) 0.8284(3) 0.071(3) Uani 1 1 d . . . . .
H24 H 1.0696 0.9679 0.8232 0.085 Uiso 1 1 calc R . . . .
C25 C 1.0377(4) 0.9242(4) 0.8617(3) 0.072(4) Uani 1 1 d . . . . .
H25 H 1.0680 0.9259 0.8788 0.087 Uiso 1 1 calc R . . . .
C26 C 0.9934(3) 0.8956(3) 0.8696(2) 0.0354(18) Uani 1 1 d . . . . .
C27 C 0.9486(4) 0.8994(3) 0.8449(3) 0.058(3) Uani 1 1 d . . . . .
H27 H 0.9160 0.8827 0.8494 0.069 Uiso 1 1 calc R . . . .
C28 C 0.9514(4) 0.9276(3) 0.8136(3) 0.062(3) Uani 1 1 d . . . . .
H28 H 0.9197 0.9295 0.7978 0.074 Uiso 1 1 calc R . . . .
C29 C 0.9937(3) 0.8641(3) 0.9038(2) 0.0311(17) Uani 1 1 d . . . . .
C30 C 1.0337(3) 0.8672(3) 0.9326(2) 0.040(2) Uani 1 1 d . . . . .
H30 H 1.0607 0.8900 0.9312 0.048 Uiso 1 1 calc R . . . .
C31 C 1.0347(3) 0.8373(3) 0.9633(2) 0.0345(18) Uani 1 1 d . . . . .
H31 H 1.0623 0.8404 0.9823 0.041 Uiso 1 1 calc R . . . .
C32 C 0.9951(3) 0.8028(2) 0.96629(19) 0.0260(16) Uani 1 1 d . . . . .
C33 C 0.9544(3) 0.7995(2) 0.9375(2) 0.0286(17) Uani 1 1 d . . . . .
H33 H 0.9271 0.7769 0.9390 0.034 Uiso 1 1 calc R . . . .
C34 C 0.9539(3) 0.8294(3) 0.9066(2) 0.0313(18) Uani 1 1 d . . . . .
H34 H 0.9265 0.8264 0.8874 0.038 Uiso 1 1 calc R . . . .
C35 C 1.0477(4) 0.9223(3) 0.6923(3) 0.047(2) Uani 1 1 d . . . . .
H35 H 1.0812 0.9319 0.7037 0.057 Uiso 1 1 calc R . . . .
C36 C 1.0512(4) 0.8925(3) 0.6618(3) 0.053(2) Uani 1 1 d . . . . .
H36 H 1.0863 0.8827 0.6531 0.063 Uiso 1 1 calc R . . . .
C37 C 1.0022(3) 0.8768(3) 0.6438(2) 0.0357(18) Uani 1 1 d . . . . .
C38 C 0.9531(4) 0.8924(3) 0.6597(3) 0.053(3) Uani 1 1 d . . . . .
H38 H 0.9187 0.8829 0.6494 0.063 Uiso 1 1 calc R . . . .
C39 C 0.9539(4) 0.9218(3) 0.6903(3) 0.055(3) Uani 1 1 d . . . . .
H39 H 0.9193 0.9308 0.7005 0.066 Uiso 1 1 calc R . . . .
C40 C 1.0033(3) 0.8481(2) 0.6081(2) 0.0311(17) Uani 1 1 d . . . . .
C41 C 1.0458(3) 0.8533(3) 0.5806(2) 0.0327(18) Uani 1 1 d . . . . .
H41 H 1.0750 0.8736 0.5852 0.039 Uiso 1 1 calc R . . . .
C42 C 1.0450(3) 0.8287(2) 0.5467(2) 0.0306(17) Uani 1 1 d . . . . .
H42 H 1.0732 0.8332 0.5283 0.037 Uiso 1 1 calc R . . . .
C43 C 1.0026(3) 0.7971(2) 0.53934(19) 0.0246(15) Uani 1 1 d . . . . .
C44 C 0.9617(3) 0.7906(2) 0.5672(2) 0.0285(16) Uani 1 1 d . . . . .
H44 H 0.9339 0.7688 0.5635 0.034 Uiso 1 1 calc R . . . .
C45 C 0.9619(3) 0.8166(3) 0.6010(2) 0.0334(18) Uani 1 1 d . . . . .
H45 H 0.9333 0.8125 0.6192 0.040 Uiso 1 1 calc R . . . .
C46 C 1.0034(3) 0.7726(2) 0.5013(2) 0.0262(15) Uani 1 1 d . . . . .
N3 N 0.9957(3) 0.9526(2) 0.80361(17) 0.0340(15) Uani 1 1 d . . . . .
N4 N 0.9995(3) 0.9384(2) 0.70663(17) 0.0336(15) Uani 1 1 d . . . . .
Cl2 Cl 1.10114(10) 1.0000 0.7500 0.0280(6) Uani 1 2 d S T P . .
Cl3 Cl 0.89392(10) 1.0000 0.7500 0.0278(6) Uani 1 2 d S T P . .
Mn2 Mn 0.99769(6) 1.0000 0.7500 0.0196(3) Uani 1 2 d S T P . .
C1 C 0.7960(3) 0.8232(3) 0.5620(2) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.8297 0.8159 0.5496 0.050 Uiso 1 1 calc R . . . .
C2 C 0.7981(3) 0.8524(3) 0.5934(2) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.8326 0.8635 0.6019 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7488(3) 0.8654(2) 0.6123(2) 0.0312(17) Uani 1 1 d . . . . .
C4 C 0.6992(4) 0.8474(3) 0.5973(3) 0.053(3) Uani 1 1 d . . . . .
H4 H 0.6648 0.8548 0.6085 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7009(4) 0.8187(3) 0.5658(3) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.6670 0.8081 0.5557 0.068 Uiso 1 1 calc R . . . .
C6 C 0.7490(3) 0.8952(2) 0.64645(19) 0.0278(16) Uani 1 1 d . . . . .
C7 C 0.7904(3) 0.8914(3) 0.6741(2) 0.0358(19) Uani 1 1 d . . . . .
H7 H 0.8191 0.8702 0.6708 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7901(3) 0.9186(3) 0.7067(2) 0.0343(18) Uani 1 1 d . . . . .
H8 H 0.8187 0.9155 0.7251 0.041 Uiso 1 1 calc R . . . .
C9 C 0.7483(3) 0.9504(2) 0.71263(19) 0.0236(15) Uani 1 1 d . . . . .
C10 C 0.7056(3) 0.9547(3) 0.6852(2) 0.0344(18) Uani 1 1 d . . . . .
H10 H 0.6768 0.9758 0.6889 0.041 Uiso 1 1 calc R . . . .
C11 C 0.7062(3) 0.9275(3) 0.6524(2) 0.0381(19) Uani 1 1 d . . . . .
H11 H 0.6778 0.9306 0.6339 0.046 Uiso 1 1 calc R . . . .
C12 C 0.7496(3) 0.9766(2) 0.7497(2) 0.0254(15) Uani 1 1 d . . . . .
C13 C 0.7503(3) 0.9495(2) 0.78617(19) 0.0249(16) Uani 1 1 d . . . . .
C14 C 0.7867(3) 0.9570(3) 0.8167(2) 0.0355(18) Uani 1 1 d . . . . .
H14 H 0.8116 0.9814 0.8155 0.043 Uiso 1 1 calc R . . . .
C15 C 0.7873(3) 0.9291(3) 0.8493(2) 0.0349(18) Uani 1 1 d . . . . .
H15 H 0.8127 0.9347 0.8693 0.042 Uiso 1 1 calc R . . . .
C16 C 0.7504(3) 0.8931(2) 0.85220(19) 0.0253(16) Uani 1 1 d . . . . .
C17 C 0.7134(3) 0.8848(3) 0.8206(2) 0.0335(18) Uani 1 1 d . . . . .
H17 H 0.6886 0.8603 0.8215 0.040 Uiso 1 1 calc R . . . .
C18 C 0.7140(3) 0.9126(3) 0.7888(2) 0.0341(18) Uani 1 1 d . . . . .
H18 H 0.6894 0.9066 0.7683 0.041 Uiso 1 1 calc R . . . .
C19 C 0.7495(3) 0.8629(2) 0.88640(19) 0.0255(16) Uani 1 1 d . . . . .
C20 C 0.7947(3) 0.8605(3) 0.9121(2) 0.0337(18) Uani 1 1 d . . . . .
H20 H 0.8263 0.8788 0.9083 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7927(3) 0.8308(3) 0.9435(2) 0.0328(18) Uani 1 1 d . . . . .
H21 H 0.8234 0.8299 0.9602 0.039 Uiso 1 1 calc R . . . .
C22 C 0.7057(3) 0.8060(3) 0.9262(2) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.6745 0.7877 0.9311 0.051 Uiso 1 1 calc R . . . .
C23 C 0.7046(3) 0.8340(3) 0.8943(2) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.6735 0.8336 0.8778 0.047 Uiso 1 1 calc R . . . .
N1 N 0.7493(3) 0.8051(2) 0.54866(16) 0.0296(14) Uani 1 1 d . . . . .
N2 N 0.7498(3) 0.8038(2) 0.95088(16) 0.0294(14) Uani 1 1 d . . . . .
Cl1 Cl 0.85452(10) 0.7500 0.5000 0.0259(6) Uani 1 2 d S T P . .
Mn1 Mn 0.7500 0.7500 0.5000 0.0198(5) Uani 1 4 d S T P . .
C51 C 1.1273(8) 0.7850(5) 0.8198(5) 0.127(6) Uani 1 1 d D U . . .
C52 C 1.1424(7) 0.8067(5) 0.7924(4) 0.110(5) Uani 1 1 d D U . . .
Cl13 Cl 1.20068(17) 0.80059(14) 0.76405(13) 0.1155(14) Uani 1 1 d . . . . .
Cl14 Cl 1.17161(19) 0.73969(13) 0.83441(14) 0.1282(16) Uani 1 1 d . . . . .
Cl15 Cl 1.09785(18) 0.85362(14) 0.77794(13) 0.1264(15) Uani 1 1 d . . . . .
Cl16 Cl 1.06953(18) 0.79260(14) 0.84765(13) 0.1293(17) Uani 1 1 d . . . . .
C53 C 1.1112(6) 0.7026(4) 0.7162(4) 0.105(5) Uani 1 1 d D U . . .
C54 C 1.1169(7) 0.7309(4) 0.6901(4) 0.108(5) Uani 1 1 d D U . . .
Cl17 Cl 1.1755(2) 0.73057(16) 0.66149(14) 0.1389(17) Uani 1 1 d . . . . .
Cl18 Cl 1.15883(18) 0.66220(14) 0.72644(15) 0.1325(16) Uani 1 1 d . . . . .
Cl19 Cl 1.0698(2) 0.77282(17) 0.6780(2) 0.186(3) Uani 1 1 d . . . . .
Cl20 Cl 1.0521(2) 0.7032(2) 0.74640(18) 0.169(2) Uani 1 1 d . . . . .
C47 C 0.6218(5) 0.9409(4) 0.9774(4) 0.076(3) Uani 1 1 d D U . . .
C48 C 0.6057(6) 0.9678(4) 0.9510(4) 0.099(4) Uani 1 1 d D U . . .
Cl9 Cl 0.64662(18) 0.97461(15) 0.90896(11) 0.1180(14) Uani 1 1 d . . . . .
Cl10 Cl 0.68157(15) 0.91088(13) 0.97574(11) 0.1022(11) Uani 1 1 d . . . . .
Cl11 Cl 0.54579(18) 0.99944(16) 0.95240(19) 0.157(2) Uani 1 1 d . . . . .
Cl12 Cl 0.57973(16) 0.93158(13) 1.01791(11) 0.1041(12) Uani 1 1 d . . . . .
C49 C 0.8475(6) 1.0307(5) 0.9386(4) 0.100(4) Uani 1 1 d D U . . .
C50 C 0.8685(6) 1.0586(4) 0.9610(4) 0.095(4) Uani 1 1 d D U . . .
Cl5 Cl 0.88669(18) 1.01447(15) 0.89709(11) 0.1168(14) Uani 1 1 d . . . . .
Cl6 Cl 0.93032(16) 1.08618(13) 0.95542(12) 0.1111(13) Uani 1 1 d . . . . .
Cl7 Cl 0.78568(16) 1.00279(15) 0.94319(13) 0.1209(15) Uani 1 1 d . . . . .
Cl8 Cl 0.83035(17) 1.07398(13) 1.00327(11) 0.1053(12) Uani 1 1 d . . . . .
Mn3 Mn 0.7500 0.7500 1.0000 0.0193(5) Uani 1 4 d S T P . .
Cl4 Cl 0.64659(10) 0.7500 1.0000 0.0259(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C24 H24 0.9300 . ?
C24 C25 1.383(12) . ?
C24 N3 1.312(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(12) . ?
C26 C27 1.367(11) . ?
C26 C29 1.495(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.361(12) . ?
C28 H28 0.9300 . ?
C28 N3 1.328(10) . ?
C29 C30 1.375(10) . ?
C29 C34 1.394(10) . ?
C30 H30 0.9300 . ?
C30 C31 1.374(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(10) . ?
C32 C33 1.389(10) . ?
C32 C46 1.497(10) 11_756 ?
C33 H33 0.9300 . ?
C33 C34 1.380(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.369(12) . ?
C35 N4 1.332(10) . ?
C36 H36 0.9300 . ?
C36 C37 1.396(11) . ?
C37 C38 1.366(11) . ?
C37 C40 1.494(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(11) . ?
C39 H39 0.9300 . ?
C39 N4 1.314(10) . ?
C40 C41 1.389(10) . ?
C40 C45 1.374(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.375(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(10) . ?
C43 C44 1.377(10) . ?
C43 C46 1.494(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.391(10) . ?
C45 H45 0.9300 . ?
C46 C32 1.497(10) 11_755 ?
C46 C46 1.335(14) 7_565 ?
N3 Mn2 2.314(6) . ?
N4 Mn2 2.349(6) . ?
Cl2 Mn2 2.454(3) . ?
Cl3 Mn2 2.461(3) . ?
Mn2 N3 2.314(6) 3_576 ?
Mn2 N4 2.349(6) 3_576 ?
C1 H1 0.9300 . ?
C1 C2 1.383(11) . ?
C1 N1 1.312(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(11) . ?
C3 C4 1.390(11) . ?
C3 C6 1.467(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(11) . ?
C5 H5 0.9300 . ?
C5 N1 1.351(10) . ?
C6 C7 1.371(10) . ?
C6 C11 1.406(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(10) . ?
C9 C10 1.390(10) . ?
C9 C12 1.491(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(10) . ?
C11 H11 0.9300 . ?
C12 C12 1.377(14) 3_576 ?
C12 C13 1.488(10) . ?
C13 C14 1.379(10) . ?
C13 C18 1.389(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(10) . ?
C16 C17 1.419(10) . ?
C16 C19 1.477(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.393(10) . ?
C19 C23 1.389(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(10) . ?
C21 H21 0.9300 . ?
C21 N2 1.315(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(10) . ?
C22 N2 1.349(9) . ?
C23 H23 0.9300 . ?
N1 Mn1 2.331(5) . ?
N2 Mn3 2.315(6) . ?
Cl1 Mn1 2.479(2) . ?
Mn1 N1 2.331(6) 4_656 ?
Mn1 N1 2.331(5) 6_664 ?
Mn1 N1 2.331(5) 7_565 ?
Mn1 Cl1 2.479(2) 6_664 ?
C51 C52 1.196(14) . ?
C51 Cl14 1.769(18) . ?
C51 Cl16 1.687(16) . ?
C52 Cl13 1.701(15) . ?
C52 Cl15 1.809(17) . ?
C53 C54 1.234(14) . ?
C53 Cl18 1.676(14) . ?
C53 Cl20 1.747(17) . ?
C54 Cl17 1.701(17) . ?
C54 Cl19 1.715(15) . ?
C47 C48 1.263(13) . ?
C47 Cl10 1.671(13) . ?
C47 Cl12 1.738(12) . ?
C48 Cl9 1.753(16) . ?
C48 Cl11 1.701(14) . ?
C49 C50 1.231(13) . ?
C49 Cl5 1.770(16) . ?
C49 Cl7 1.690(14) . ?
C50 Cl6 1.687(14) . ?
C50 Cl8 1.772(15) . ?
Mn3 N2 2.315(6) 4_657 ?
Mn3 N2 2.315(6) 7_566 ?
Mn3 N2 2.315(6) 6_664 ?
Mn3 Cl4 2.453(2) . ?
Mn3 Cl4 2.453(2) 6_664 ?

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
C25 C24 H24 117.8 . . ?
N3 C24 H24 117.8 . . ?
N3 C24 C25 124.4(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C29 122.2(7) . . ?
C27 C26 C25 114.8(7) . . ?
C27 C26 C29 123.0(7) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(8) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 117.2 . . ?
N3 C28 C27 125.5(8) . . ?
N3 C28 H28 117.2 . . ?
C30 C29 C26 122.0(7) . . ?
C30 C29 C34 117.7(6) . . ?
C34 C29 C26 120.4(7) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(7) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(7) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 117.9(6) . . ?
C31 C32 C46 118.6(6) . 11_756 ?
C33 C32 C46 123.4(6) . 11_756 ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.5 . . ?
C33 C34 C29 121.0(7) . . ?
C33 C34 H34 119.5 . . ?
C36 C35 H35 117.9 . . ?
N4 C35 H35 117.9 . . ?
N4 C35 C36 124.3(8) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(8) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C40 122.6(7) . . ?
C38 C37 C36 115.0(7) . . ?
C38 C37 C40 122.3(7) . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.6(8) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 117.4 . . ?
N4 C39 C38 125.2(8) . . ?
N4 C39 H39 117.4 . . ?
C41 C40 C37 120.8(7) . . ?
C45 C40 C37 121.0(7) . . ?
C45 C40 C41 118.2(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(7) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(7) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C46 118.1(6) . . ?
C44 C43 C42 118.3(6) . . ?
C44 C43 C46 123.6(6) . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(7) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 121.3(7) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C43 C46 C32 114.8(6) . 11_755 ?
C46 C46 C32 122.5(8) 7_565 11_755 ?
C46 C46 C43 122.7(8) 7_565 . ?
C24 N3 C28 114.0(7) . . ?
C24 N3 Mn2 122.1(6) . . ?
C28 N3 Mn2 123.8(5) . . ?
C35 N4 Mn2 121.7(5) . . ?
C39 N4 C35 114.7(7) . . ?
C39 N4 Mn2 122.8(5) . . ?
N3 Mn2 N3 177.7(3) . 3_576 ?
N3 Mn2 N4 92.4(2) . . ?
N3 Mn2 N4 92.4(2) 3_576 3_576 ?
N3 Mn2 N4 87.6(2) . 3_576 ?
N3 Mn2 N4 87.6(2) 3_576 . ?
N3 Mn2 Cl2 91.15(16) . . ?
N3 Mn2 Cl2 91.15(16) 3_576 . ?
N3 Mn2 Cl3 88.85(16) . . ?
N3 Mn2 Cl3 88.85(16) 3_576 . ?
N4 Mn2 N4 177.9(3) 3_576 . ?
N4 Mn2 Cl2 88.93(16) 3_576 . ?
N4 Mn2 Cl2 88.93(16) . . ?
N4 Mn2 Cl3 91.07(16) 3_576 . ?
N4 Mn2 Cl3 91.07(16) . . ?
Cl2 Mn2 Cl3 180.0 . . ?
C2 C1 H1 118.1 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.7(7) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(7) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C6 122.4(7) . . ?
C4 C3 C2 115.6(7) . . ?
C4 C3 C6 121.9(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 118.3 . . ?
N1 C5 C4 123.4(8) . . ?
N1 C5 H5 118.3 . . ?
C7 C6 C3 120.7(7) . . ?
C7 C6 C11 118.1(6) . . ?
C11 C6 C3 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(7) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 119.1(6) . . ?
C8 C9 C12 117.5(6) . . ?
C10 C9 C12 123.3(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.1(7) . . ?
C10 C11 H11 119.4 . . ?
C12 C12 C9 122.1(8) 3_576 . ?
C12 C12 C13 121.5(8) 3_576 . ?
C13 C12 C9 116.4(6) . . ?
C14 C13 C12 124.3(7) . . ?
C14 C13 C18 117.7(7) . . ?
C18 C13 C12 117.9(6) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.7(7) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(7) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C17 118.1(6) . . ?
C15 C16 C19 122.0(6) . . ?
C17 C16 C19 119.9(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.7(7) . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C16 121.7(6) . . ?
C23 C19 C16 122.4(7) . . ?
C23 C19 C20 115.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 118.0 . . ?
N2 C21 C20 124.0(7) . . ?
N2 C21 H21 118.0 . . ?
C23 C22 H22 118.4 . . ?
N2 C22 H22 118.4 . . ?
N2 C22 C23 123.2(7) . . ?
C19 C23 H23 119.7 . . ?
C22 C23 C19 120.6(7) . . ?
C22 C23 H23 119.7 . . ?
C1 N1 C5 116.4(6) . . ?
C1 N1 Mn1 121.8(5) . . ?
C5 N1 Mn1 121.7(5) . . ?
C21 N2 C22 116.6(6) . . ?
C21 N2 Mn3 123.6(5) . . ?
C22 N2 Mn3 119.6(5) . . ?
N1 Mn1 N1 179.2(3) 7_565 . ?
N1 Mn1 N1 179.2(3) 4_656 6_664 ?
N1 Mn1 N1 88.1(3) 7_565 4_656 ?
N1 Mn1 N1 91.9(3) 4_656 . ?
N1 Mn1 N1 91.9(3) 7_565 6_664 ?
N1 Mn1 N1 88.1(3) 6_664 . ?
N1 Mn1 Cl1 90.41(15) 7_565 . ?
N1 Mn1 Cl1 89.59(15) 7_565 6_664 ?
N1 Mn1 Cl1 89.59(15) . 6_664 ?
N1 Mn1 Cl1 89.59(15) 4_656 . ?
N1 Mn1 Cl1 90.41(15) 4_656 6_664 ?
N1 Mn1 Cl1 89.59(15) 6_664 . ?
N1 Mn1 Cl1 90.41(15) . . ?
N1 Mn1 Cl1 90.41(15) 6_664 6_664 ?
Cl1 Mn1 Cl1 180.0 . 6_664 ?
C52 C51 Cl14 116.7(15) . . ?
C52 C51 Cl16 128.4(17) . . ?
Cl16 C51 Cl14 115.0(9) . . ?
C51 C52 Cl13 129.8(16) . . ?
C51 C52 Cl15 116.8(15) . . ?
Cl13 C52 Cl15 113.4(8) . . ?
C54 C53 Cl18 124.0(15) . . ?
C54 C53 Cl20 121.0(13) . . ?
Cl18 C53 Cl20 115.0(8) . . ?
C53 C54 Cl17 120.4(14) . . ?
C53 C54 Cl19 126.3(15) . . ?
Cl17 C54 Cl19 113.3(9) . . ?
C48 C47 Cl10 124.3(11) . . ?
C48 C47 Cl12 120.2(12) . . ?
Cl10 C47 Cl12 115.5(7) . . ?
C47 C48 Cl9 119.9(12) . . ?
C47 C48 Cl11 125.1(13) . . ?
Cl11 C48 Cl9 115.0(8) . . ?
C50 C49 Cl5 118.3(13) . . ?
C50 C49 Cl7 128.1(14) . . ?
Cl7 C49 Cl5 113.5(8) . . ?
C49 C50 Cl6 126.9(14) . . ?
C49 C50 Cl8 118.6(13) . . ?
Cl6 C50 Cl8 114.5(8) . . ?
N2 Mn3 N2 86.2(3) 6_664 . ?
N2 Mn3 N2 93.8(3) 4_657 . ?
N2 Mn3 N2 93.8(3) 6_664 7_566 ?
N2 Mn3 N2 179.8(3) 7_566 . ?
N2 Mn3 N2 179.8(3) 4_657 6_664 ?
N2 Mn3 N2 86.2(3) 4_657 7_566 ?
N2 Mn3 Cl4 90.12(15) 4_657 . ?
N2 Mn3 Cl4 89.88(15) 6_664 6_664 ?
N2 Mn3 Cl4 90.12(15) . 6_664 ?
N2 Mn3 Cl4 90.12(15) 6_664 . ?
N2 Mn3 Cl4 90.12(15) 7_566 6_664 ?
N2 Mn3 Cl4 89.88(15) 7_566 . ?
N2 Mn3 Cl4 89.88(15) . . ?
N2 Mn3 Cl4 89.88(15) 4_657 6_664 ?
Cl4 Mn3 Cl4 180.0 . 6_664 ?

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
C24 C25 C26 C27 -6.8(17) . . . . ?
C24 C25 C26 C29 175.5(10) . . . . ?
C25 C24 N3 C28 1.4(17) . . . . ?
C25 C24 N3 Mn2 177.3(10) . . . . ?
C25 C26 C27 C28 4.3(15) . . . . ?
C25 C26 C29 C30 11.0(14) . . . . ?
C25 C26 C29 C34 -166.9(9) . . . . ?
C26 C27 C28 N3 1.2(18) . . . . ?
C26 C29 C30 C31 -178.1(8) . . . . ?
C26 C29 C34 C33 178.6(7) . . . . ?
C27 C26 C29 C30 -166.6(9) . . . . ?
C27 C26 C29 C34 15.5(13) . . . . ?
C27 C28 N3 C24 -4.1(16) . . . . ?
C27 C28 N3 Mn2 -179.9(9) . . . . ?
C29 C26 C27 C28 -177.9(9) . . . . ?
C29 C30 C31 C32 0.1(13) . . . . ?
C30 C29 C34 C33 0.6(12) . . . . ?
C30 C31 C32 C33 -0.4(12) . . . . ?
C30 C31 C32 C46 -177.2(7) . . . 11_756 ?
C31 C32 C33 C34 0.8(11) . . . . ?
C32 C33 C34 C29 -0.9(12) . . . . ?
C34 C29 C30 C31 -0.1(13) . . . . ?
C35 C36 C37 C38 -1.7(14) . . . . ?
C35 C36 C37 C40 173.6(8) . . . . ?
C36 C35 N4 C39 3.0(14) . . . . ?
C36 C35 N4 Mn2 -167.4(8) . . . . ?
C36 C37 C38 C39 1.2(14) . . . . ?
C36 C37 C40 C41 -32.1(12) . . . . ?
C36 C37 C40 C45 149.3(9) . . . . ?
C37 C38 C39 N4 1.6(17) . . . . ?
C37 C40 C41 C42 -176.3(7) . . . . ?
C37 C40 C45 C44 178.1(7) . . . . ?
C38 C37 C40 C41 142.9(9) . . . . ?
C38 C37 C40 C45 -35.7(12) . . . . ?
C38 C39 N4 C35 -3.6(15) . . . . ?
C38 C39 N4 Mn2 166.6(8) . . . . ?
C40 C37 C38 C39 -174.1(9) . . . . ?
C40 C41 C42 C43 -1.7(12) . . . . ?
C41 C40 C45 C44 -0.5(12) . . . . ?
C41 C42 C43 C44 -0.9(11) . . . . ?
C41 C42 C43 C46 178.1(7) . . . . ?
C42 C43 C44 C45 2.7(11) . . . . ?
C42 C43 C46 C32 -54.5(9) . . . 11_755 ?
C42 C43 C46 C46 124.8(5) . . . 7_565 ?
C43 C44 C45 C40 -2.0(12) . . . . ?
C44 C43 C46 C32 124.4(7) . . . 11_755 ?
C44 C43 C46 C46 -56.3(8) . . . 7_565 ?
C45 C40 C41 C42 2.4(12) . . . . ?
C46 C32 C33 C34 177.4(7) 11_756 . . . ?
C46 C43 C44 C45 -176.2(7) . . . . ?
N3 C24 C25 C26 4(2) . . . . ?
N4 C35 C36 C37 -0.5(15) . . . . ?
C1 C2 C3 C4 -0.5(13) . . . . ?
C1 C2 C3 C6 178.0(8) . . . . ?
C2 C1 N1 C5 4.2(13) . . . . ?
C2 C1 N1 Mn1 -173.2(7) . . . . ?
C2 C3 C4 C5 0.2(14) . . . . ?
C2 C3 C6 C7 -37.9(11) . . . . ?
C2 C3 C6 C11 143.8(8) . . . . ?
C3 C4 C5 N1 2.4(16) . . . . ?
C3 C6 C7 C8 -178.6(7) . . . . ?
C3 C6 C11 C10 178.2(7) . . . . ?
C4 C3 C6 C7 140.4(9) . . . . ?
C4 C3 C6 C11 -37.8(12) . . . . ?
C4 C5 N1 C1 -4.5(14) . . . . ?
C4 C5 N1 Mn1 172.9(8) . . . . ?
C6 C3 C4 C5 -178.3(9) . . . . ?
C6 C7 C8 C9 0.2(12) . . . . ?
C7 C6 C11 C10 -0.1(12) . . . . ?
C7 C8 C9 C10 0.3(11) . . . . ?
C7 C8 C9 C12 176.9(7) . . . . ?
C8 C9 C10 C11 -0.6(11) . . . . ?
C8 C9 C12 C12 125.3(5) . . . 3_576 ?
C8 C9 C12 C13 -55.4(9) . . . . ?
C9 C10 C11 C6 0.5(12) . . . . ?
C9 C12 C13 C14 132.3(7) . . . . ?
C9 C12 C13 C18 -43.8(9) . . . . ?
C10 C9 C12 C12 -58.2(8) . . . 3_576 ?
C10 C9 C12 C13 121.0(8) . . . . ?
C11 C6 C7 C8 -0.3(12) . . . . ?
C12 C9 C10 C11 -177.0(7) . . . . ?
C12 C12 C13 C14 -48.4(8) 3_576 . . . ?
C12 C12 C13 C18 135.4(5) 3_576 . . . ?
C12 C13 C14 C15 -176.7(7) . . . . ?
C12 C13 C18 C17 177.4(7) . . . . ?
C13 C14 C15 C16 -1.0(12) . . . . ?
C14 C13 C18 C17 1.0(11) . . . . ?
C14 C15 C16 C17 2.0(11) . . . . ?
C14 C15 C16 C19 -179.7(7) . . . . ?
C15 C16 C17 C18 -1.5(11) . . . . ?
C15 C16 C19 C20 -18.4(11) . . . . ?
C15 C16 C19 C23 163.9(8) . . . . ?
C16 C17 C18 C13 0.0(12) . . . . ?
C16 C19 C20 C21 -178.5(7) . . . . ?
C16 C19 C23 C22 179.3(8) . . . . ?
C17 C16 C19 C20 160.0(7) . . . . ?
C17 C16 C19 C23 -17.8(11) . . . . ?
C18 C13 C14 C15 -0.5(11) . . . . ?
C19 C16 C17 C18 -179.9(7) . . . . ?
C19 C20 C21 N2 0.2(12) . . . . ?
C20 C19 C23 C22 1.4(12) . . . . ?
C20 C21 N2 C22 -0.5(12) . . . . ?
C20 C21 N2 Mn3 174.5(6) . . . . ?
C23 C19 C20 C21 -0.6(11) . . . . ?
C23 C22 N2 C21 1.3(13) . . . . ?
C23 C22 N2 Mn3 -173.8(7) . . . . ?
N1 C1 C2 C3 -1.8(14) . . . . ?
N2 C22 C23 C19 -1.9(14) . . . . ?
Cl14 C51 C52 Cl13 1(3) . . . . ?
Cl14 C51 C52 Cl15 -179.0(8) . . . . ?
Cl16 C51 C52 Cl13 179.0(10) . . . . ?
Cl16 C51 C52 Cl15 -1(3) . . . . ?
Cl18 C53 C54 Cl17 0(2) . . . . ?
Cl18 C53 C54 Cl19 179.7(9) . . . . ?
Cl20 C53 C54 Cl17 178.7(8) . . . . ?
Cl20 C53 C54 Cl19 -2(2) . . . . ?
Cl10 C47 C48 Cl9 1.2(17) . . . . ?
Cl10 C47 C48 Cl11 -178.8(7) . . . . ?
Cl12 C47 C48 Cl9 -176.5(6) . . . . ?
Cl12 C47 C48 Cl11 3.5(18) . . . . ?
Cl5 C49 C50 Cl6 4(2) . . . . ?
Cl5 C49 C50 Cl8 -178.4(7) . . . . ?
Cl7 C49 C50 Cl6 -179.7(8) . . . . ?
Cl7 C49 C50 Cl8 -2(2) . . . . ?

_olex2_date_sample_data_collection 14/01/15
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Layering
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mn_tppe_DMB
_database_code_depnum_ccdc_archive 'CCDC 1423185'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_audit_creation_date             2015-09-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C12 H8 Cl2 Mn N4, 2(C3), 11(C0.50 H0.50), 2(C2), 2(C0.50 H0.50)'
_chemical_formula_sum            'C62.54 H63.32 Cl2 Mn N4'
_chemical_formula_weight         996.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.5708(13)
_cell_length_b                   12.2088(12)
_cell_length_c                   17.3624(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.061(2)
_cell_angle_gamma                90
_cell_volume                     3088.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1051.1
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29104
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         1.668
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5156
_reflns_number_total             9013
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1162P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1908
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C17, C17A}
{C20, C20A}
{C6, C6A}
{C9, C9A}
3. Restrained distances
 Mn1-N2 \\sim Mn1-N2A
 with sigma of 0.001
 C3-C6 \\sim C3A-C6A \\sim C14-C17 \\sim C14A-C17A
 with sigma of 0.001
 Mn1-N1 \\sim Mn1-N1A
 with sigma of 0.001
 C3A-C2A \\sim C4-C3
 with sigma of 0.02
 C9A-C10A \\sim C9-C10
 with sigma of 0.02
 C6-C11 \\sim C6A-C11A
 with sigma of 0.02
 C21-C20 \\sim C21A-C20A
 with sigma of 0.02
 C20A-C19A \\sim C20-C19
 with sigma of 0.02
 C1F-C1K \\sim C1L-C1G \\sim C1I-C1J \\sim C1M-C1H
 with sigma of 0.02
4. Restrained planarity
 N1A, C1A, C2A, C3A, C4A, C5A
 with sigma of 0.001
 C10A, C9A, C8A, C7A, C11A, C6A
 with sigma of 0.1
 C18A, C22A, C21A, C19A, C20A, C17A
 with sigma of 0.1
 N2A, C12A, C13A, C14A, C15A, C16A
 with sigma of 0.001
 C1H, C1D, C1B, C1J, C1I, C1M
 with sigma of 0.1
 C1G, C1C, C1E, C1K, C1F, C1L
 with sigma of 0.1
5. Rigid bond restraints
 N1A, C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8A, C9A, C10A, C11A, C6A, C7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18A, C22A, C21A, C19A, C20A, C17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
N1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C8A \\sim C9A \\sim C10A \\sim C11A \\sim C6A \\sim C7A: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C18A \\sim C22A \\sim C21A \\sim C19A \\sim C20A \\sim C17A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C19 \\sim C18 \\sim C18A \\sim C19A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04
C16A \\sim C15A \\sim C14A \\sim C13A \\sim C12A \\sim N2: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
C16A \\sim C15A \\sim C14A \\sim C13A \\sim C12A \\sim N2A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C1M \\sim C1B \\sim C1D \\sim C1I \\sim C1J \\sim C1H: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C1K \\sim C1E \\sim C1F \\sim C1L \\sim C1C \\sim C1G: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C9) = Uanis(C9A)
Uanis(C6) = Uanis(C6A)
Uanis(C17) = Uanis(C17A)
Uanis(C20) = Uanis(C20A)
Uanis(N2) = Uanis(N2A)
Uanis(C14) = Uanis(C14A)
Uanis(C3) = Uanis(C3A)
Uanis(N1) = Uanis(N1A)
7. Others
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(C9A)=Sof(N2A)=Sof(C14A)=Sof(C17A)=Sof(C20A)=1-
 FVAR(1)
 Sof(N1)=Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C9)=Sof(N2)=Sof(C14)=Sof(C17)=Sof(C20)=FVAR(1)
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=FVAR(2)
 Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(H1GC)=FVAR(3)
 Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(H1KC)=FVAR(4)
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(H1IC)=FVAR(5)
 Sof(C1J)=Sof(H1JA)=Sof(H1JB)=Sof(H1JC)=FVAR(6)
 Sof(C1M)=Sof(H1MA)=Sof(H1MB)=Sof(H1MC)=FVAR(7)
 Sof(C1H)=Sof(H1HA)=Sof(H1HB)=Sof(H1HC)=FVAR(8)
 Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=FVAR(9)
 Fixed Sof: C7(0.75) H7(0.75) C8(0.75) H8(0.75) C10(0.75) H10(0.75) C11(0.75)
 H11(0.75) C7A(0.25) H7A(0.25) C8A(0.25) H8A(0.25) C10A(0.25) H10A(0.25)
 C11A(0.25) H11A(0.25) C12(0.75) H12(0.75) C13(0.75) H13(0.75) C15(0.75)
 H15(0.75) C16(0.75) H16(0.75) C12A(0.25) H12A(0.25) C13A(0.25) H13A(0.25)
 C15A(0.25) H15A(0.25) C16A(0.25) H16A(0.25) C18(0.75) H18(0.75) C19(0.75)
 H19(0.75) C21(0.75) H21(0.75) C22(0.75) H22(0.75) C18A(0.25) H18A(0.25)
 C19A(0.25) H19A(0.25) C21A(0.25) H21A(0.25) C22A(0.25) H22A(0.25)
8.a Me refined with riding coordinates:
 C1J(H1JA,H1JB,H1JC), C1L(H1LA,H1LB,H1LC)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A),
 C7(H7), C8(H8), C10(H10), C11(H11), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
  C12(H12), C13(H13), C15(H15), C16(H16), C12A(H12A), C13A(H13A), C15A(H15A),
 C16A(H16A), C18(H18), C19(H19), C21(H21), C22(H22), C18A(H18A), C19A(H19A),
 C21A(H21A), C22A(H22A)
8.c Idealised Me refined as rotating group:
 C1G(H1GA,H1GB,H1GC), C1I(H1IA,H1IB,H1IC), C1M(H1MA,H1MB,H1MC), C1H(H1HA,H1HB,
 H1HC), C1F(H1FA,H1FB,H1FC), C1K(H1KA,H1KB,H1KC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.7500 0.75003(2) 0.7500 0.02113(12) Uani 1 2 d DS T P . .
Cl1 Cl 0.7500 0.54728(4) 0.7500 0.02763(14) Uani 1 2 d S T P A .
Cl2 Cl 0.7500 0.95272(4) 0.7500 0.02764(14) Uani 1 2 d S T P A .
N1 N 0.6388(2) 0.7478(6) 0.65329(19) 0.0356(4) Uani 0.694(11) 1 d D . . A 1
C1 C 0.6094(5) 0.8433(5) 0.6203(4) 0.0567(14) Uani 0.694(11) 1 d . . . A 1
H1 H 0.6294 0.9093 0.6411 0.068 Uiso 0.694(11) 1 calc R . . A 1
C2 C 0.5521(5) 0.8459(5) 0.5585(4) 0.0580(16) Uani 0.694(11) 1 d . . . A 1
H2 H 0.5352 0.9133 0.5379 0.070 Uiso 0.694(11) 1 calc R . . A 1
C3 C 0.5188(3) 0.7520(9) 0.5258(2) 0.0338(9) Uani 0.694(11) 1 d D . . A 1
C4 C 0.5445(4) 0.6532(4) 0.5618(3) 0.0543(13) Uani 0.694(11) 1 d D . . A 1
H4 H 0.5218 0.5866 0.5440 0.065 Uiso 0.694(11) 1 calc R . . A 1
C5 C 0.6045(4) 0.6563(4) 0.6246(3) 0.0512(12) Uani 0.694(11) 1 d . . . A 1
H5 H 0.6211 0.5903 0.6475 0.061 Uiso 0.694(11) 1 calc R . . A 1
N1A N 0.6415(5) 0.7533(13) 0.6512(4) 0.0356(4) Uani 0.306(11) 1 d D U . A 2
C1A C 0.5879(5) 0.8293(9) 0.6362(5) 0.046(3) Uani 0.306(11) 1 d . U . A 2
H1A H 0.5871 0.8891 0.6695 0.056 Uiso 0.306(11) 1 calc R . . A 2
C2A C 0.5282(6) 0.8316(10) 0.5726(7) 0.053(4) Uani 0.306(11) 1 d D U . A 2
H2A H 0.4897 0.8915 0.5649 0.064 Uiso 0.306(11) 1 calc R . . A 2
C3A C 0.5267(7) 0.744(2) 0.5207(5) 0.0338(9) Uani 0.306(11) 1 d D U . A 2
C4A C 0.5828(8) 0.6673(9) 0.5381(5) 0.048(2) Uani 0.306(11) 1 d . U . A 2
H4A H 0.5854 0.6063 0.5062 0.058 Uiso 0.306(11) 1 calc R . . A 2
C5A C 0.6390(8) 0.6698(9) 0.6008(6) 0.051(3) Uani 0.306(11) 1 d . U . A 2
H5A H 0.6777 0.6105 0.6092 0.061 Uiso 0.306(11) 1 calc R . . A 2
C6 C 0.46149(11) 0.74966(14) 0.45533(9) 0.0333(3) Uani 0.694(11) 1 d D . . A 1
C7 C 0.46873(17) 0.8319(2) 0.40047(15) 0.0384(5) Uani 0.75 1 d . . . A 1
H7 H 0.5100 0.8889 0.4083 0.046 Uiso 0.75 1 calc R . . A 1
C8 C 0.41563(16) 0.8306(2) 0.33430(13) 0.0353(5) Uani 0.75 1 d . . . A 1
H8 H 0.4233 0.8852 0.2975 0.042 Uiso 0.75 1 calc R . . A 1
C9 C 0.35125(9) 0.74908(12) 0.32214(8) 0.0257(3) Uani 0.694(11) 1 d D . . A 1
C10 C 0.34227(16) 0.6671(2) 0.37709(13) 0.0314(5) Uani 0.75 1 d D . . A 1
H10 H 0.3001 0.6110 0.3695 0.038 Uiso 0.75 1 calc R . . A 1
C11 C 0.39580(19) 0.6683(2) 0.44322(14) 0.0353(5) Uani 0.75 1 d D . . A 1
H11 H 0.3877 0.6140 0.4801 0.042 Uiso 0.75 1 calc R . . A 1
C6A C 0.46149(11) 0.74966(14) 0.45533(9) 0.0333(3) Uani 0.306(11) 1 d D U . A 2
C7A C 0.4157(12) 0.8401(9) 0.4330(7) 0.085(4) Uani 0.25 1 d . U . A 2
H7A H 0.4188 0.9036 0.4626 0.101 Uiso 0.25 1 calc R . . A 2
C8A C 0.3646(10) 0.8387(9) 0.3671(6) 0.090(4) Uani 0.25 1 d . U . A 2
H8A H 0.3369 0.9038 0.3518 0.108 Uiso 0.25 1 calc R . . A 2
C9A C 0.35125(9) 0.74908(12) 0.32214(8) 0.0257(3) Uani 0.306(11) 1 d D U . A 2
C10A C 0.3944(9) 0.6598(8) 0.3482(7) 0.088(4) Uani 0.25 1 d D U . A 2
H10A H 0.3905 0.5961 0.3190 0.106 Uiso 0.25 1 calc R . . A 2
C11A C 0.4441(12) 0.6562(8) 0.4153(9) 0.089(4) Uani 0.25 1 d D U . A 2
H11A H 0.4659 0.5895 0.4336 0.107 Uiso 0.25 1 calc R . . A 2
N2 N 0.8623(3) 0.7529(6) 0.6542(2) 0.0340(5) Uani 0.694(11) 1 d D U . A 1
C12 C 0.8939(3) 0.8433(3) 0.6229(2) 0.0535(10) Uani 0.75 1 d . . . A 1
H12 H 0.8743 0.9097 0.6434 0.064 Uiso 0.75 1 calc R . . A 1
C13 C 0.9545(3) 0.8465(3) 0.5610(3) 0.0605(12) Uani 0.75 1 d . . . A 1
H13 H 0.9770 0.9132 0.5433 0.073 Uiso 0.75 1 calc R . . A 1
C14 C 0.9813(4) 0.7485(12) 0.5257(3) 0.0345(10) Uani 0.694(11) 1 d D . . A 1
C15 C 0.9501(5) 0.6546(6) 0.5583(4) 0.0630(18) Uani 0.75 1 d . . . A 1
H15 H 0.9685 0.5873 0.5385 0.076 Uiso 0.75 1 calc R . . A 1
C16 C 0.8911(5) 0.6582(5) 0.6208(4) 0.0635(16) Uani 0.75 1 d . . . A 1
H16 H 0.8701 0.5923 0.6411 0.076 Uiso 0.75 1 calc R . . A 1
N2A N 0.8550(5) 0.7454(13) 0.6486(4) 0.0340(5) Uani 0.306(11) 1 d D U . A 2
C12A C 0.8556(4) 0.8290(7) 0.5984(4) 0.044(2) Uani 0.25 1 d . U . A 2
H12A H 0.8149 0.8868 0.6058 0.053 Uiso 0.25 1 calc R . . A 2
C13A C 0.9139(5) 0.8322(7) 0.5369(4) 0.039(2) Uani 0.25 1 d . U . A 2
H13A H 0.9109 0.8925 0.5042 0.047 Uiso 0.25 1 calc R . . A 2
C14A C 0.9742(10) 0.755(3) 0.5211(7) 0.0345(10) Uani 0.306(11) 1 d D U . A 2
C15A C 0.9702(11) 0.6699(14) 0.5754(10) 0.053(4) Uani 0.25 1 d . U . A 2
H15A H 1.0100 0.6109 0.5697 0.063 Uiso 0.25 1 calc R . . A 2
C16A C 0.9117(10) 0.6696(12) 0.6354(9) 0.043(4) Uani 0.25 1 d . U . A 2
H16A H 0.9132 0.6103 0.6690 0.052 Uiso 0.25 1 calc R . . A 2
C17 C 1.03858(11) 0.75024(14) 0.45528(9) 0.0332(4) Uani 0.694(11) 1 d D . . A 1
C18 C 1.10409(18) 0.8325(2) 0.44305(13) 0.0346(5) Uani 0.75 1 d . U . A 1
H18 H 1.1118 0.8873 0.4797 0.041 Uiso 0.75 1 calc R . . A 1
C19 C 1.15755(17) 0.8330(2) 0.37705(12) 0.0305(4) Uani 0.75 1 d D U . A 1
H19 H 1.1998 0.8891 0.3694 0.037 Uiso 0.75 1 calc R . . A 1
C20 C 1.14881(9) 0.75102(12) 0.32218(8) 0.0255(3) Uani 0.694(11) 1 d D . . A 1
C21 C 1.08422(16) 0.6692(2) 0.33415(14) 0.0359(5) Uani 0.75 1 d D . . A 1
H21 H 1.0764 0.6145 0.2974 0.043 Uiso 0.75 1 calc R . . A 1
C22 C 1.03113(17) 0.6683(2) 0.40065(15) 0.0382(6) Uani 0.75 1 d . . . A 1
H22 H 0.9897 0.6115 0.4085 0.046 Uiso 0.75 1 calc R . . A 1
C17A C 1.03858(11) 0.75024(14) 0.45528(9) 0.0332(4) Uani 0.306(11) 1 d D U . A
2
C18A C 1.0512(9) 0.8407(8) 0.4127(7) 0.072(3) Uani 0.25 1 d . U . A 2
H18A H 1.0226 0.9054 0.4276 0.086 Uiso 0.25 1 calc R . . A 2
C19A C 1.1057(9) 0.8406(7) 0.3471(7) 0.071(3) Uani 0.25 1 d D U . A 2
H19A H 1.1124 0.9054 0.3195 0.086 Uiso 0.25 1 calc R . . A 2
C20A C 1.14881(9) 0.75102(12) 0.32218(8) 0.0255(3) Uani 0.306(11) 1 d D U . A 2
C21A C 1.1356(10) 0.6619(8) 0.3671(7) 0.089(4) Uani 0.25 1 d D U . A 2
H21A H 1.1650 0.5972 0.3532 0.106 Uiso 0.25 1 calc R . . A 2
C22A C 1.0824(10) 0.6607(8) 0.4311(7) 0.082(4) Uani 0.25 1 d . U . A 2
H22A H 1.0763 0.5959 0.4588 0.098 Uiso 0.25 1 calc R . . A 2
C23 C 0.29600(9) 0.74988(12) 0.25017(7) 0.0235(3) Uani 1 1 d . . . . .
C1B C 0.6569(5) 0.4973(10) 0.3366(4) 0.154(5) Uani 0.70(2) 1 d . U . B 3
C1C C 0.8436(5) 1.0041(10) 0.3355(4) 0.151(5) Uani 0.66(2) 1 d . U . C 3
C1D C 0.7189(7) 0.4991(10) 0.3895(6) 0.200(6) Uani 0.83(2) 1 d . U . B 3
C1E C 0.7820(7) 1.0018(10) 0.3868(6) 0.217(8) Uani 0.86(3) 1 d . U . C 3
C1G C 0.8874(7) 0.9158(13) 0.3048(5) 0.297(10) Uani 0.83(2) 1 d D U . C 3
H1GA H 0.9525 0.9268 0.3077 0.446 Uiso 0.83(2) 1 calc GR . . C 3
H1GB H 0.8694 0.9072 0.2519 0.446 Uiso 0.83(2) 1 calc GR . . C 3
H1GC H 0.8711 0.8512 0.3331 0.446 Uiso 0.83(2) 1 calc GR . . C 3
C1I C 0.6118(7) 0.5846(13) 0.3059(5) 0.265(8) Uani 0.76(2) 1 d D U . B 3
H1IA H 0.5502 0.5867 0.3255 0.398 Uiso 0.76(2) 1 calc GR . . B 3
H1IB H 0.6103 0.5779 0.2509 0.398 Uiso 0.76(2) 1 calc GR . . B 3
H1IC H 0.6432 0.6509 0.3198 0.398 Uiso 0.76(2) 1 calc GR . . B 3
C1J C 0.6224(12) 0.3939(13) 0.2998(8) 0.377(11) Uani 0.86(3) 1 d D U . B 3
H1JA H 0.6032 0.3436 0.3390 0.566 Uiso 0.86(3) 1 calc R . . B 3
H1JB H 0.6706 0.3614 0.2698 0.566 Uiso 0.86(3) 1 calc R . . B 3
H1JC H 0.5713 0.4107 0.2668 0.566 Uiso 0.86(3) 1 calc R . . B 3
C1L C 0.8779(14) 1.1049(15) 0.2978(9) 0.456(18) Uani 0.85(3) 1 d D U . C 3
H1LA H 0.8523 1.1105 0.2471 0.685 Uiso 0.85(3) 1 calc R . . C 3
H1LB H 0.9436 1.1018 0.2944 0.685 Uiso 0.85(3) 1 calc R . . C 3
H1LC H 0.8602 1.1676 0.3277 0.685 Uiso 0.85(3) 1 calc R . . C 3
C1M C 0.7412(12) 0.6285(18) 0.4217(13) 0.242(12) Uani 0.45(2) 1 d D U . B 3
H1MA H 0.8007 0.6511 0.4041 0.362 Uiso 0.45(2) 1 calc GR . . B 3
H1MB H 0.7399 0.6294 0.4769 0.362 Uiso 0.45(2) 1 calc GR . . B 3
H1MC H 0.6955 0.6779 0.4020 0.362 Uiso 0.45(2) 1 calc GR . . B 3
C1H C 0.7860(7) 0.4557(14) 0.4345(7) 0.191(8) Uani 0.475(17) 1 d D U . B 3
H1HA H 0.8373 0.4352 0.4029 0.286 Uiso 0.475(17) 1 calc GR . . B 3
H1HB H 0.7629 0.3921 0.4606 0.286 Uiso 0.475(17) 1 calc GR . . B 3
H1HC H 0.8053 0.5090 0.4717 0.286 Uiso 0.475(17) 1 calc GR . . B 3
C1F C 0.7121(7) 1.0474(15) 0.4315(7) 0.205(9) Uani 0.525(19) 1 d D U . C 3
H1FA H 0.6579 1.0559 0.4007 0.307 Uiso 0.525(19) 1 calc GR . . C 3
H1FB H 0.7313 1.1176 0.4505 0.307 Uiso 0.525(19) 1 calc GR . . C 3
H1FC H 0.6991 0.9998 0.4742 0.307 Uiso 0.525(19) 1 calc GR . . C 3
C1K C 0.7477(13) 0.872(2) 0.4204(13) 0.27(2) Uani 0.47(3) 1 d D U . C 3
H1KA H 0.6886 0.8536 0.3994 0.411 Uiso 0.47(3) 1 calc GR . . C 3
H1KB H 0.7441 0.8726 0.4756 0.411 Uiso 0.47(3) 1 calc GR . . C 3
H1KC H 0.7917 0.8176 0.4046 0.411 Uiso 0.47(3) 1 calc GR . . C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 Cl1 2.4754(6) . ?
Mn1 Cl2 2.4746(6) . ?
Mn1 N1 2.3320(14) 2_656 ?
Mn1 N1 2.3321(14) . ?
Mn1 N1A 2.3320(15) 2_656 ?
Mn1 N1A 2.3321(15) . ?
Mn1 N2 2.3349(13) 2_656 ?
Mn1 N2 2.3349(13) . ?
Mn1 N2A 2.3349(15) . ?
Mn1 N2A 2.3349(15) 2_656 ?
N1 C1 1.367(8) . ?
N1 C5 1.322(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(9) . ?
C3 C4 1.410(11) . ?
C3 C6 1.4807(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(6) . ?
C5 H5 0.9300 . ?
N1A C1A 1.241(17) . ?
N1A C5A 1.343(18) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.406(14) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.40(2) . ?
C3A C4A 1.28(2) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.361(12) . ?
C5A H5A 0.9300 . ?
C6 C7 1.388(3) . ?
C6 C11 1.395(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 C10 1.389(3) . ?
C9 C23 1.4858(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.365(12) . ?
C8A H8A 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.372(13) . ?
C11A H11A 0.9300 . ?
N2 C12 1.314(7) . ?
N2 C16 1.360(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(13) . ?
C14 C15 1.357(14) . ?
C14 C17 1.4808(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(9) . ?
C16 H16 0.9300 . ?
N2A C12A 1.342(16) . ?
N2A C16A 1.26(2) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.366(10) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.32(3) . ?
C14A C15A 1.40(4) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.35(3) . ?
C16A H16A 0.9300 . ?
C17 C18 1.402(3) . ?
C17 C22 1.382(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 C21 1.388(3) . ?
C20 C23 1.4922(17) 2_655 ?
C21 H21 0.9300 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.390(11) . ?
C19A H19A 0.9300 . ?
C21A H21A 0.9300 . ?
C21A C22A 1.356(12) . ?
C22A H22A 0.9300 . ?
C23 C20 1.4923(17) 2_655 ?
C23 C20A 1.4923(17) 2_655 ?
C23 C23 1.341(3) 2 ?
C1B C1D 1.288(13) . ?
C1B C1I 1.361(14) . ?
C1B C1J 1.501(14) . ?
C1C C1E 1.264(13) . ?
C1C C1G 1.362(13) . ?
C1C C1L 1.481(15) . ?
C1D C1M 1.707(19) . ?
C1D C1H 1.358(16) . ?
C1E C1F 1.398(17) . ?
C1E C1K 1.77(2) . ?
C1G H1GA 0.9600 . ?
C1G H1GB 0.9600 . ?
C1G H1GC 0.9600 . ?
C1I H1IA 0.9600 . ?
C1I H1IB 0.9600 . ?
C1I H1IC 0.9600 . ?
C1J H1JA 0.9600 . ?
C1J H1JB 0.9600 . ?
C1J H1JC 0.9600 . ?
C1L H1LA 0.9600 . ?
C1L H1LB 0.9600 . ?
C1L H1LC 0.9600 . ?
C1M H1MA 0.9600 . ?
C1M H1MB 0.9600 . ?
C1M H1MC 0.9600 . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 0.9600 . ?
C1F H1FA 0.9600 . ?
C1F H1FB 0.9600 . ?
C1F H1FC 0.9600 . ?
C1K H1KA 0.9600 . ?
C1K H1KB 0.9600 . ?
C1K H1KC 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
Cl2 Mn1 Cl1 180.0 . . ?
N1 Mn1 Cl1 89.34(18) . . ?
N1 Mn1 Cl1 89.34(18) 2_656 . ?
N1 Mn1 Cl2 90.66(18) 2_656 . ?
N1 Mn1 Cl2 90.66(18) . . ?
N1 Mn1 N1 178.7(4) 2_656 . ?
N1 Mn1 N2 91.50(18) 2_656 . ?
N1 Mn1 N2 88.52(17) 2_656 2_656 ?
N1 Mn1 N2 91.51(18) . 2_656 ?
N1 Mn1 N2 88.51(17) . . ?
N1A Mn1 Cl1 91.0(4) . . ?
N1A Mn1 Cl1 91.0(4) 2_656 . ?
N1A Mn1 Cl2 89.0(4) 2_656 . ?
N1A Mn1 Cl2 89.0(4) . . ?
N1A Mn1 N1A 178.1(8) 2_656 . ?
N1A Mn1 N2A 96.4(4) . 2_656 ?
N1A Mn1 N2A 96.4(4) 2_656 . ?
N1A Mn1 N2A 83.7(4) 2_656 2_656 ?
N1A Mn1 N2A 83.7(4) . . ?
N2 Mn1 Cl1 90.86(18) 2_656 . ?
N2 Mn1 Cl1 90.86(18) . . ?
N2 Mn1 Cl2 89.14(18) 2_656 . ?
N2 Mn1 Cl2 89.14(18) . . ?
N2 Mn1 N2 178.3(4) 2_656 . ?
N2A Mn1 Cl1 88.6(4) 2_656 . ?
N2A Mn1 Cl1 88.6(4) . . ?
N2A Mn1 Cl2 91.4(4) 2_656 . ?
N2A Mn1 Cl2 91.4(4) . . ?
N2A Mn1 N2A 177.2(8) 2_656 . ?
C1 N1 Mn1 120.6(4) . . ?
C5 N1 Mn1 122.9(4) . . ?
C5 N1 C1 116.4(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 N1 122.9(5) . . ?
C2 C1 H1 118.6 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.7(5) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 116.0(3) . . ?
C2 C3 C6 124.0(7) . . ?
C4 C3 C6 119.9(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C1A N1A Mn1 126.4(10) . . ?
C1A N1A C5A 114.5(6) . . ?
C5A N1A Mn1 119.0(9) . . ?
N1A C1A H1A 117.7 . . ?
N1A C1A C2A 124.6(10) . . ?
C2A C1A H1A 117.7 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 119.9(10) . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 113.4(7) . . ?
C3A C4A H4A 118.0 . . ?
C3A C4A C5A 123.9(11) . . ?
C5A C4A H4A 118.0 . . ?
N1A C5A C4A 123.7(9) . . ?
N1A C5A H5A 118.2 . . ?
C4A C5A H5A 118.2 . . ?
C7 C6 C3 120.6(4) . . ?
C7 C6 C11 117.65(17) . . ?
C11 C6 C3 121.7(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.55(17) . . ?
C8 C9 C23 119.35(15) . . ?
C10 C9 C23 122.08(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C8A C7A H7A 120.0 . . ?
C7A C8A H8A 117.6 . . ?
C11A C10A H10A 118.0 . . ?
C10A C11A H11A 119.8 . . ?
C12 N2 Mn1 123.6(4) . . ?
C12 N2 C16 115.4(3) . . ?
C16 N2 Mn1 120.5(4) . . ?
N2 C12 H12 117.8 . . ?
N2 C12 C13 124.4(3) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C17 120.5(9) . . ?
C15 C14 C13 116.5(3) . . ?
C15 C14 C17 123.0(9) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(6) . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 123.6(5) . . ?
N2 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C12A N2A Mn1 118.4(8) . . ?
C16A N2A Mn1 125.7(11) . . ?
C16A N2A C12A 115.9(8) . . ?
N2A C12A H12A 118.9 . . ?
N2A C12A C13A 122.2(8) . . ?
C13A C12A H12A 118.9 . . ?
C12A C13A H13A 118.1 . . ?
C14A C13A C12A 123.8(12) . . ?
C14A C13A H13A 118.1 . . ?
C13A C14A C15A 111.2(8) . . ?
C14A C15A H15A 118.4 . . ?
C16A C15A C14A 123.2(15) . . ?
C16A C15A H15A 118.4 . . ?
N2A C16A C15A 123.6(13) . . ?
N2A C16A H16A 118.2 . . ?
C15A C16A H16A 118.2 . . ?
C18 C17 C14 121.3(4) . . ?
C22 C17 C14 120.8(4) . . ?
C22 C17 C18 117.84(16) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C21 118.57(16) . . ?
C19 C20 C23 122.37(15) . 2_655 ?
C21 C20 C23 119.03(15) . 2_655 ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 121.4(2) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C19A C18A H18A 119.0 . . ?
C18A C19A H19A 118.8 . . ?
C22A C21A H21A 117.9 . . ?
C21A C22A H22A 119.2 . . ?
C9 C23 C20 114.59(11) . 2_655 ?
C23 C23 C9 122.99(14) 2 . ?
C23 C23 C20 122.42(15) 2 2_655 ?
C23 C23 C20A 122.42(15) 2 2_655 ?
C1D C1B C1I 127.2(12) . . ?
C1D C1B C1J 123.5(14) . . ?
C1I C1B C1J 109.3(10) . . ?
C1E C1C C1G 126.3(12) . . ?
C1E C1C C1L 124.7(15) . . ?
C1G C1C C1L 109.0(11) . . ?
C1B C1D C1M 112.4(12) . . ?
C1B C1D C1H 155.2(14) . . ?
C1H C1D C1M 92.1(11) . . ?
C1C C1E C1F 154.3(13) . . ?
C1C C1E C1K 117.0(11) . . ?
C1F C1E C1K 88.1(10) . . ?
C1C C1G H1GA 109.5 . . ?
C1C C1G H1GB 109.5 . . ?
C1C C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C1B C1I H1IA 109.5 . . ?
C1B C1I H1IB 109.5 . . ?
C1B C1I H1IC 109.5 . . ?
H1IA C1I H1IB 109.5 . . ?
H1IA C1I H1IC 109.5 . . ?
H1IB C1I H1IC 109.5 . . ?
C1B C1J H1JA 109.5 . . ?
C1B C1J H1JB 109.5 . . ?
C1B C1J H1JC 109.5 . . ?
H1JA C1J H1JB 109.5 . . ?
H1JA C1J H1JC 109.5 . . ?
H1JB C1J H1JC 109.5 . . ?
C1C C1L H1LA 109.5 . . ?
C1C C1L H1LB 109.5 . . ?
C1C C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
C1D C1M H1MA 109.5 . . ?
C1D C1M H1MB 109.5 . . ?
C1D C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1D C1H H1HA 109.5 . . ?
C1D C1H H1HB 109.5 . . ?
C1D C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C1E C1F H1FA 109.5 . . ?
C1E C1F H1FB 109.5 . . ?
C1E C1F H1FC 109.5 . . ?
H1FA C1F H1FB 109.5 . . ?
H1FA C1F H1FC 109.5 . . ?
H1FB C1F H1FC 109.5 . . ?
C1E C1K H1KA 109.5 . . ?
C1E C1K H1KB 109.5 . . ?
C1E C1K H1KC 109.5 . . ?
H1KA C1K H1KB 109.5 . . ?
H1KA C1K H1KC 109.5 . . ?
H1KB C1K H1KC 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 N1 C1 C2 172.9(5) . . . . ?
Mn1 N1 C5 C4 -173.7(4) . . . . ?
Mn1 N1A C1A C2A 174.9(7) . . . . ?
Mn1 N1A C5A C4A -175.3(6) . . . . ?
Mn1 N2 C12 C13 -173.9(4) . . . . ?
Mn1 N2 C16 C15 172.9(6) . . . . ?
Mn1 N2A C12A C13A -179.1(6) . . . . ?
Mn1 N2A C16A C15A 179.0(7) . . . . ?
N1 C1 C2 C3 1.1(11) . . . . ?
C1 N1 C5 C4 2.9(9) . . . . ?
C1 C2 C3 C4 2.4(10) . . . . ?
C1 C2 C3 C6 -175.6(6) . . . . ?
C2 C3 C4 C5 -3.1(9) . . . . ?
C2 C3 C6 C7 27.4(8) . . . . ?
C2 C3 C6 C11 -149.6(5) . . . . ?
C3 C4 C5 N1 0.5(9) . . . . ?
C3 C6 C7 C8 179.9(5) . . . . ?
C3 C6 C11 C10 179.8(5) . . . . ?
C4 C3 C6 C7 -150.5(5) . . . . ?
C4 C3 C6 C11 32.4(7) . . . . ?
C5 N1 C1 C2 -3.7(10) . . . . ?
N1A C1A C2A C3A 0.00(3) . . . . ?
C1A N1A C5A C4A 0.00(8) . . . . ?
C1A C2A C3A C4A 0.00(7) . . . . ?
C2A C3A C4A C5A 0.01(11) . . . . ?
C3A C4A C5A N1A -0.01(12) . . . . ?
C5A N1A C1A C2A 0.00(3) . . . . ?
C6 C3 C4 C5 175.0(4) . . . . ?
C6 C7 C8 C9 2.3(4) . . . . ?
C7 C6 C11 C10 2.7(4) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C7 C8 C9 C23 -179.5(2) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C23 C20 55.6(2) . . . 2_655 ?
C8 C9 C23 C20A 55.6(2) . . . 2_655 ?
C8 C9 C23 C23 -124.26(16) . . . 2 ?
C9 C10 C11 C6 -1.8(4) . . . . ?
C10 C9 C23 C20 -122.60(18) . . . 2_655 ?
C10 C9 C23 C20A -122.60(18) . . . 2_655 ?
C10 C9 C23 C23 57.57(19) . . . 2 ?
C11 C6 C7 C8 -2.9(4) . . . . ?
N2 C12 C13 C14 3.7(9) . . . . ?
C12 N2 C16 C15 0.4(10) . . . . ?
C12 C13 C14 C15 -4.3(11) . . . . ?
C12 C13 C14 C17 174.2(5) . . . . ?
C13 C14 C15 C16 3.2(12) . . . . ?
C13 C14 C17 C18 32.8(9) . . . . ?
C13 C14 C17 C22 -149.4(5) . . . . ?
C14 C15 C16 N2 -1.3(11) . . . . ?
C14 C17 C18 C19 179.8(6) . . . . ?
C14 C17 C22 C21 179.7(6) . . . . ?
C15 C14 C17 C18 -148.9(5) . . . . ?
C15 C14 C17 C22 29.0(10) . . . . ?
C16 N2 C12 C13 -1.6(9) . . . . ?
N2A C12A C13A C14A 0.00(4) . . . . ?
C12A N2A C16A C15A 0.00(8) . . . . ?
C12A C13A C14A C15A 0.00(7) . . . . ?
C13A C14A C15A C16A 0.00(9) . . . . ?
C14A C15A C16A N2A -0.01(11) . . . . ?
C16A N2A C12A C13A 0.00(3) . . . . ?
C17 C14 C15 C16 -175.2(6) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C17 C22 C21 -2.4(4) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C18 C19 C20 C23 179.0(2) . . . 2_655 ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C21 C22 C17 2.2(4) . . . . ?
C22 C17 C18 C19 1.9(4) . . . . ?
C23 C9 C10 C11 179.2(2) . . . . ?
C23 C20 C21 C22 -179.5(2) 2_655 . . . ?
C1G C1C C1E C1F -167.8(15) . . . . ?
C1G C1C C1E C1K -1.4(11) . . . . ?
C1I C1B C1D C1M 0.8(11) . . . . ?
C1I C1B C1D C1H -169.8(14) . . . . ?
C1J C1B C1D C1M -178.3(9) . . . . ?
C1J C1B C1D C1H 11.0(18) . . . . ?
C1L C1C C1E C1F 10.6(19) . . . . ?
C1L C1C C1E C1K 177.0(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
