# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mo_mnntbcl_3m
_database_code_depnum_ccdc_archive 'CCDC 2088185'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Mn(NTB)Cl][Mn(NTB)l]Cl'
_chemical_formula_moiety         'C24 H21 Cl Mn N7, C24 H20 Cl Mn N7, Cl'
_chemical_formula_sum            'C48 H41 Cl3 Mn2 N14'
_chemical_formula_weight         1030.18
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.3155(9)
_cell_length_b                   24.0664(16)
_cell_length_c                   17.2437(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.522(2)
_cell_angle_gamma                90
_cell_volume                     5940.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.59
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for
absorption correction
wR2(int) was 0.1148 before and 0.0615 after
correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_preparation       'MnCl2 + NTB in Ethanol at RT'
_exptl_crystal_recrystallization_method Ethanol
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59831
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.193
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6811
_reflns_number_total             12982
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0990P)²+0.6073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C32(H32A,H32B), C40(H40A,H40B),
 C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N7(H7), N9(H9), N12(H12A), C2(H2A), C3(H3), C4(H4), C5(H5A),
 C12(H12), C13(H13), C14(H14), C15(H15), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C37(H37),
 C42(H42), C43(H43), C44(H44), C45(H45), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.54093(4) 0.30064(2) 0.27521(3) 0.05725(19) Uani 1 1 d . . . . .
Mn2 Mn 0.04141(4) 0.31762(3) 0.91063(3) 0.0675(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53436(9) 0.25622(5) 0.15282(6) 0.0859(3) Uani 1 1 d . . . . .
Cl2 Cl 0.05136(9) 0.27019(6) 1.02969(6) 0.1021(4) Uani 1 1 d . . . . .
N1 N 0.6828(2) 0.30315(13) 0.31633(18) 0.0663(8) Uani 1 1 d . . . . .
N2 N 0.7872(2) 0.32607(14) 0.40585(19) 0.0767(9) Uani 1 1 d . . . . .
H2 H 0.810241 0.335207 0.450272 0.092 Uiso 1 1 calc R U . . .
N3 N 0.5395(2) 0.34663(13) 0.40392(16) 0.0638(8) Uani 1 1 d . . . . .
N4 N 0.5043(2) 0.38558(13) 0.25408(17) 0.0612(8) Uani 1 1 d . . . . .
N5 N 0.4848(2) 0.47269(13) 0.29174(19) 0.0741(9) Uani 1 1 d . . . . .
H5 H 0.483331 0.501265 0.321651 0.089 Uiso 1 1 calc R U . . .
N6 N 0.44858(19) 0.25294(12) 0.34757(15) 0.0581(7) Uani 1 1 d . . . . .
N7 N 0.3686(2) 0.24025(15) 0.45477(17) 0.0703(9) Uani 1 1 d . . . . .
H7 H 0.346008 0.246966 0.499864 0.084 Uiso 1 1 calc R U . . .
N8 N 0.1323(2) 0.26970(16) 0.83699(18) 0.0742(9) Uani 1 1 d . . . . .
N9 N 0.2079(2) 0.2558(2) 0.7270(2) 0.0909(12) Uani 1 1 d . . . . .
H9 H 0.230331 0.261929 0.681729 0.109 Uiso 1 1 calc R U . . .
N10 N 0.0445(2) 0.36399(17) 0.78284(19) 0.0802(10) Uani 1 1 d . . . . .
N12 N -0.2073(2) 0.34430(14) 0.78309(19) 0.0726(9) Uani 1 1 d . . . . .
H12A H -0.230644 0.352700 0.738492 0.087 Uiso 1 1 calc R U . . .
N11 N -0.1016(2) 0.32426(14) 0.87231(18) 0.0693(8) Uani 1 1 d . . . . .
N13 N 0.0744(2) 0.40222(15) 0.9344(2) 0.0756(9) Uani 1 1 d . . . . .
N14 N 0.1004(3) 0.48986(17) 0.8970(3) 0.0971(12) Uani 1 1 d . . . . .
C1 C 0.7713(3) 0.30251(17) 0.2825(2) 0.0697(10) Uani 1 1 d . . . . .
C2 C 0.7980(3) 0.2915(2) 0.2073(2) 0.0888(14) Uani 1 1 d . . . . .
H2A H 0.755245 0.280614 0.169330 0.107 Uiso 1 1 calc R U . . .
C3 C 0.8921(4) 0.2975(3) 0.1918(3) 0.119(2) Uani 1 1 d . . . . .
H3 H 0.912374 0.291439 0.141464 0.142 Uiso 1 1 calc R U . . .
C4 C 0.9569(3) 0.3121(3) 0.2472(4) 0.124(2) Uani 1 1 d . . . . .
H4 H 1.019325 0.314830 0.233222 0.148 Uiso 1 1 calc R U . . .
C5 C 0.9326(3) 0.3227(2) 0.3222(3) 0.1068(17) Uani 1 1 d . . . . .
H5A H 0.976445 0.332783 0.359791 0.128 Uiso 1 1 calc R U . . .
C6 C 0.8364(3) 0.31738(19) 0.3388(3) 0.0820(13) Uani 1 1 d . . . . .
C7 C 0.6970(3) 0.31771(16) 0.3894(2) 0.0632(10) Uani 1 1 d . . . . .
C8 C 0.6206(3) 0.32349(18) 0.4462(2) 0.0699(10) Uani 1 1 d . . . . .
H8A H 0.605125 0.287591 0.468161 0.084 Uiso 1 1 calc R U . . .
H8B H 0.639419 0.348187 0.487962 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5482(3) 0.40662(17) 0.3903(2) 0.0737(11) Uani 1 1 d . . . . .
H9A H 0.613419 0.417386 0.393764 0.088 Uiso 1 1 calc R U . . .
H9B H 0.514274 0.426773 0.429798 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5105(3) 0.42111(16) 0.3127(2) 0.0634(10) Uani 1 1 d . . . . .
C11 C 0.4614(3) 0.47201(19) 0.2145(2) 0.0738(11) Uani 1 1 d . . . . .
C12 C 0.4329(3) 0.5139(2) 0.1632(3) 0.0948(14) Uani 1 1 d . . . . .
H12 H 0.424382 0.550426 0.179484 0.114 Uiso 1 1 calc R U . . .
C13 C 0.4186(4) 0.4985(3) 0.0893(4) 0.1139(18) Uani 1 1 d . . . . .
H13 H 0.399549 0.525176 0.053568 0.137 Uiso 1 1 calc R U . . .
C14 C 0.4312(4) 0.4443(3) 0.0641(3) 0.1090(18) Uani 1 1 d . . . . .
H14 H 0.421554 0.435940 0.011949 0.131 Uiso 1 1 calc R U . . .
C15 C 0.4575(3) 0.40293(19) 0.1143(2) 0.0814(12) Uani 1 1 d . . . . .
H15 H 0.463673 0.366396 0.097493 0.098 Uiso 1 1 calc R U . . .
C16 C 0.4747(3) 0.41739(16) 0.1910(2) 0.0625(9) Uani 1 1 d . . . . .
C17 C 0.4499(3) 0.33087(18) 0.4412(2) 0.0726(11) Uani 1 1 d . . . . .
H17A H 0.401646 0.357479 0.427452 0.087 Uiso 1 1 calc R U . . .
H17B H 0.457436 0.330942 0.497168 0.087 Uiso 1 1 calc R U . . .
C18 C 0.4225(2) 0.27433(17) 0.4140(2) 0.0631(10) Uani 1 1 d . . . . .
C19 C 0.3551(3) 0.19250(18) 0.4124(2) 0.0674(10) Uani 1 1 d . . . . .
C20 C 0.3110(3) 0.1435(2) 0.4276(3) 0.0897(14) Uani 1 1 d . . . . .
H20 H 0.278696 0.138204 0.473531 0.108 Uiso 1 1 calc R U . . .
C21 C 0.3159(3) 0.1020(2) 0.3726(3) 0.0972(16) Uani 1 1 d . . . . .
H21 H 0.285299 0.068524 0.381056 0.117 Uiso 1 1 calc R U . . .
C22 C 0.3665(3) 0.10973(19) 0.3037(3) 0.0805(12) Uani 1 1 d . . . . .
H22 H 0.369423 0.080855 0.267971 0.097 Uiso 1 1 calc R U . . .
C23 C 0.4122(3) 0.15916(17) 0.2879(2) 0.0684(10) Uani 1 1 d . . . . .
H23 H 0.444448 0.164550 0.241892 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4071(2) 0.20035(16) 0.3444(2) 0.0588(9) Uani 1 1 d . . . . .
C25 C 0.1724(3) 0.2170(2) 0.8397(2) 0.0721(11) Uani 1 1 d . . . . .
C26 C 0.1688(3) 0.1759(2) 0.8929(3) 0.0899(14) Uani 1 1 d . . . . .
H26 H 0.136527 0.181165 0.938924 0.108 Uiso 1 1 calc R U . . .
C28 C 0.2596(4) 0.1188(3) 0.8071(4) 0.123(2) Uani 1 1 d . . . . .
H28 H 0.288555 0.084869 0.797830 0.148 Uiso 1 1 calc R U . . .
C29 C 0.2642(4) 0.1575(3) 0.7523(4) 0.1138(19) Uani 1 1 d . . . . .
H29 H 0.295175 0.151700 0.705859 0.137 Uiso 1 1 calc R U . . .
C30 C 0.2192(3) 0.2079(3) 0.7693(3) 0.0853(14) Uani 1 1 d . . . . .
C31 C 0.1557(3) 0.2919(2) 0.7685(2) 0.0782(12) Uani 1 1 d . . . . .
C32 C 0.1301(3) 0.3473(2) 0.7450(2) 0.0892(14) Uani 1 1 d . . . . .
H32A H 0.121359 0.348512 0.689177 0.107 Uiso 1 1 calc R U . . .
H32B H 0.179893 0.372968 0.758719 0.107 Uiso 1 1 calc R U . . .
C33 C -0.1896(2) 0.32345(16) 0.9067(2) 0.0634(9) Uani 1 1 d . . . . .
C34 C -0.2154(3) 0.31524(18) 0.9828(2) 0.0795(12) Uani 1 1 d . . . . .
H34 H -0.171604 0.307070 1.021314 0.095 Uiso 1 1 calc R U . . .
C35 C -0.3099(3) 0.31979(19) 0.9992(3) 0.0841(13) Uani 1 1 d . . . . .
H35 H -0.329704 0.314456 1.049827 0.101 Uiso 1 1 calc R U . . .
C36 C -0.3744(3) 0.33188(19) 0.9429(3) 0.0846(13) Uani 1 1 d . . . . .
H36 H -0.437022 0.334421 0.956430 0.101 Uiso 1 1 calc R U . . .
C37 C -0.3505(3) 0.34030(17) 0.8679(3) 0.0753(11) Uani 1 1 d . . . . .
H37 H -0.395078 0.348305 0.829972 0.090 Uiso 1 1 calc R U . . .
C38 C -0.2569(3) 0.33644(15) 0.8505(2) 0.0631(9) Uani 1 1 d . . . . .
C39 C -0.1172(3) 0.33666(18) 0.7990(2) 0.0732(11) Uani 1 1 d . . . . .
C40 C -0.0392(3) 0.3421(2) 0.7414(2) 0.0909(14) Uani 1 1 d . . . . .
H40A H -0.025344 0.306226 0.718734 0.109 Uiso 1 1 calc R U . . .
H40B H -0.057406 0.367352 0.700081 0.109 Uiso 1 1 calc R U . . .
C41 C 0.1058(3) 0.4328(2) 0.9999(3) 0.0812(12) Uani 1 1 d . . . . .
C42 C 0.1193(3) 0.4176(2) 1.0759(3) 0.0988(15) Uani 1 1 d . . . . .
H42 H 0.107575 0.381619 1.092728 0.119 Uiso 1 1 calc R U . . .
C43 C 0.1514(4) 0.4584(3) 1.1264(4) 0.126(2) Uani 1 1 d . . . . .
H43 H 0.161776 0.449510 1.178291 0.152 Uiso 1 1 calc R U . . .
C44 C 0.1678(4) 0.5111(4) 1.1017(5) 0.137(3) Uani 1 1 d . . . . .
H44 H 0.189480 0.537031 1.137598 0.164 Uiso 1 1 calc R U . . .
C45 C 0.1542(4) 0.5279(3) 1.0273(5) 0.127(2) Uani 1 1 d . . . . .
H45 H 0.165755 0.564179 1.011489 0.153 Uiso 1 1 calc R U . . .
C46 C 0.1215(3) 0.4868(2) 0.9754(4) 0.1008(15) Uani 1 1 d . . . . .
C47 C 0.0729(3) 0.4381(2) 0.8775(3) 0.0826(12) Uani 1 1 d . . . . .
C48 C 0.0379(3) 0.4247(2) 0.7974(3) 0.0932(14) Uani 1 1 d . . . . .
H48A H -0.026618 0.436551 0.791901 0.112 Uiso 1 1 calc R U . . .
H48B H 0.074661 0.444583 0.759425 0.112 Uiso 1 1 calc R U . . .
C27 C 0.2132(3) 0.1261(2) 0.8789(4) 0.1057(16) Uani 1 1 d . . . . .
H27 H 0.212697 0.097815 0.915659 0.127 Uiso 1 1 calc R U . . .
Cl3 Cl 0.48554(19) 0.57468(8) 0.39996(10) 0.1749(9) 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
Mn1 Cl1 2.3668(11) . ?
Mn1 N1 2.146(3) . ?
Mn1 N3 2.480(3) . ?
Mn1 N4 2.141(3) . ?
Mn1 N6 2.157(3) . ?
Mn2 Cl2 2.3523(13) . ?
Mn2 N8 2.160(3) . ?
Mn2 N10 2.471(3) . ?
Mn2 N11 2.151(3) . ?
Mn2 N13 2.129(4) . ?
N1 C1 1.400(5) . ?
N1 C7 1.321(5) . ?
N2 H2 0.8600 . ?
N2 C6 1.375(5) . ?
N2 C7 1.335(5) . ?
N3 C8 1.474(5) . ?
N3 C9 1.468(5) . ?
N3 C17 1.489(5) . ?
N4 C10 1.327(4) . ?
N4 C16 1.393(5) . ?
N5 H5 0.8600 . ?
N5 C10 1.343(5) . ?
N5 C11 1.370(5) . ?
N6 C18 1.314(4) . ?
N6 C24 1.399(4) . ?
N7 H7 0.8600 . ?
N7 C18 1.331(5) . ?
N7 C19 1.375(5) . ?
N8 C25 1.392(6) . ?
N8 C31 1.341(5) . ?
N9 H9 0.8600 . ?
N9 C30 1.372(6) . ?
N9 C31 1.353(5) . ?
N10 C32 1.450(5) . ?
N10 C40 1.485(5) . ?
N10 C48 1.485(6) . ?
N12 H12A 0.8600 . ?
N12 C38 1.381(5) . ?
N12 C39 1.329(5) . ?
N11 C33 1.397(5) . ?
N11 C39 1.317(5) . ?
N13 C41 1.417(5) . ?
N13 C47 1.307(6) . ?
N14 C46 1.383(6) . ?
N14 C47 1.350(6) . ?
C1 C2 1.381(5) . ?
C1 C6 1.387(6) . ?
C2 H2A 0.9300 . ?
C2 C3 1.384(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.370(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(7) . ?
C5 H5A 0.9300 . ?
C5 C6 1.415(6) . ?
C7 C8 1.481(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.480(5) . ?
C11 C12 1.400(6) . ?
C11 C16 1.389(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.342(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.491(6) . ?
C19 C20 1.364(6) . ?
C19 C24 1.407(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.409(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(5) . ?
C25 C26 1.351(6) . ?
C25 C30 1.409(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.329(8) . ?
C28 C27 1.422(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(8) . ?
C31 C32 1.442(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.382(5) . ?
C33 C38 1.395(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.388(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.366(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.356(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(5) . ?
C39 C40 1.506(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.373(6) . ?
C41 C46 1.385(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.388(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.360(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.358(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.412(7) . ?
C47 C48 1.500(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Mn1 N3 177.23(8) . . ?
N1 Mn1 Cl1 109.70(9) . . ?
N1 Mn1 N3 72.97(11) . . ?
N1 Mn1 N6 114.03(11) . . ?
N4 Mn1 Cl1 105.77(9) . . ?
N4 Mn1 N1 104.99(12) . . ?
N4 Mn1 N3 73.87(11) . . ?
N4 Mn1 N6 117.16(11) . . ?
N6 Mn1 Cl1 104.83(8) . . ?
N6 Mn1 N3 73.13(11) . . ?
Cl2 Mn2 N10 174.96(9) . . ?
N8 Mn2 Cl2 102.82(11) . . ?
N8 Mn2 N10 72.60(13) . . ?
N11 Mn2 Cl2 110.73(9) . . ?
N11 Mn2 N8 115.83(12) . . ?
N11 Mn2 N10 73.59(11) . . ?
N13 Mn2 Cl2 106.53(11) . . ?
N13 Mn2 N8 119.34(13) . . ?
N13 Mn2 N10 74.58(14) . . ?
N13 Mn2 N11 101.36(13) . . ?
C1 N1 Mn1 136.0(3) . . ?
C7 N1 Mn1 117.3(2) . . ?
C7 N1 C1 105.6(3) . . ?
C6 N2 H2 126.3 . . ?
C7 N2 H2 126.3 . . ?
C7 N2 C6 107.5(3) . . ?
C8 N3 Mn1 105.1(2) . . ?
C8 N3 C17 111.6(3) . . ?
C9 N3 Mn1 107.1(2) . . ?
C9 N3 C8 112.5(3) . . ?
C9 N3 C17 113.2(3) . . ?
C17 N3 Mn1 106.7(2) . . ?
C10 N4 Mn1 118.1(3) . . ?
C10 N4 C16 105.0(3) . . ?
C16 N4 Mn1 136.9(2) . . ?
C10 N5 H5 125.8 . . ?
C10 N5 C11 108.3(3) . . ?
C11 N5 H5 125.8 . . ?
C18 N6 Mn1 118.5(3) . . ?
C18 N6 C24 105.3(3) . . ?
C24 N6 Mn1 136.2(2) . . ?
C18 N7 H7 125.9 . . ?
C18 N7 C19 108.3(3) . . ?
C19 N7 H7 125.9 . . ?
C25 N8 Mn2 135.8(3) . . ?
C31 N8 Mn2 117.5(3) . . ?
C31 N8 C25 106.6(4) . . ?
C30 N9 H9 125.7 . . ?
C31 N9 H9 125.7 . . ?
C31 N9 C30 108.7(4) . . ?
C32 N10 Mn2 107.4(3) . . ?
C32 N10 C40 111.5(4) . . ?
C32 N10 C48 113.8(4) . . ?
C40 N10 Mn2 104.4(2) . . ?
C48 N10 Mn2 107.0(2) . . ?
C48 N10 C40 112.1(4) . . ?
C38 N12 H12A 125.9 . . ?
C39 N12 H12A 125.9 . . ?
C39 N12 C38 108.3(3) . . ?
C33 N11 Mn2 136.7(2) . . ?
C39 N11 Mn2 117.7(3) . . ?
C39 N11 C33 105.4(3) . . ?
C41 N13 Mn2 135.9(3) . . ?
C47 N13 Mn2 119.0(3) . . ?
C47 N13 C41 105.0(4) . . ?
C47 N14 C46 104.8(4) . . ?
C2 C1 N1 130.7(4) . . ?
C2 C1 C6 121.2(4) . . ?
C6 C1 N1 108.1(3) . . ?
C1 C2 H2A 122.0 . . ?
C1 C2 C3 116.0(5) . . ?
C3 C2 H2A 122.0 . . ?
C2 C3 H3 118.4 . . ?
C4 C3 C2 123.2(5) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.1(5) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5A 122.2 . . ?
C4 C5 C6 115.5(5) . . ?
C6 C5 H5A 122.2 . . ?
N2 C6 C1 106.3(4) . . ?
N2 C6 C5 131.6(5) . . ?
C1 C6 C5 122.0(5) . . ?
N1 C7 N2 112.5(3) . . ?
N1 C7 C8 123.2(3) . . ?
N2 C7 C8 124.3(4) . . ?
N3 C8 C7 106.9(3) . . ?
N3 C8 H8A 110.3 . . ?
N3 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
N3 C9 C10 110.2(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N4 C10 N5 112.0(3) . . ?
N4 C10 C9 123.9(4) . . ?
N5 C10 C9 123.9(3) . . ?
N5 C11 C12 132.2(4) . . ?
N5 C11 C16 105.2(4) . . ?
C16 C11 C12 122.5(4) . . ?
C11 C12 H12 121.9 . . ?
C13 C12 C11 116.2(5) . . ?
C13 C12 H12 121.9 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.7(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.7(5) . . ?
C16 C15 H15 121.1 . . ?
C11 C16 N4 109.5(3) . . ?
C15 C16 N4 131.0(4) . . ?
C15 C16 C11 119.5(4) . . ?
N3 C17 H17A 109.9 . . ?
N3 C17 H17B 109.9 . . ?
N3 C17 C18 108.8(3) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
N6 C18 N7 112.9(4) . . ?
N6 C18 C17 123.8(3) . . ?
N7 C18 C17 123.3(3) . . ?
N7 C19 C24 104.9(3) . . ?
C20 C19 N7 133.1(4) . . ?
C20 C19 C24 121.7(4) . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.9(4) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 121.8 . . ?
C22 C23 C24 116.4(4) . . ?
C24 C23 H23 121.8 . . ?
N6 C24 C19 108.5(3) . . ?
C23 C24 N6 130.2(3) . . ?
C23 C24 C19 121.3(4) . . ?
N8 C25 C30 108.1(4) . . ?
C26 C25 N8 132.2(4) . . ?
C26 C25 C30 119.6(5) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C29 C28 H28 118.0 . . ?
C29 C28 C27 124.0(6) . . ?
C27 C28 H28 118.0 . . ?
C28 C29 H29 122.2 . . ?
C28 C29 C30 115.6(6) . . ?
C30 C29 H29 122.2 . . ?
N9 C30 C25 105.8(4) . . ?
N9 C30 C29 131.8(5) . . ?
C29 C30 C25 122.4(6) . . ?
N8 C31 N9 110.7(5) . . ?
N8 C31 C32 123.4(4) . . ?
N9 C31 C32 125.8(4) . . ?
N10 C32 H32A 109.6 . . ?
N10 C32 H32B 109.6 . . ?
C31 C32 N10 110.1(4) . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 N11 130.9(4) . . ?
C34 C33 C38 120.2(4) . . ?
C38 C33 N11 108.8(3) . . ?
C33 C34 H34 121.6 . . ?
C33 C34 C35 116.8(4) . . ?
C35 C34 H34 121.6 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(4) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.3(4) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.9(4) . . ?
C38 C37 H37 121.6 . . ?
N12 C38 C33 104.9(3) . . ?
C37 C38 N12 133.0(4) . . ?
C37 C38 C33 122.0(4) . . ?
N12 C39 C40 125.2(4) . . ?
N11 C39 N12 112.6(4) . . ?
N11 C39 C40 122.2(4) . . ?
N10 C40 C39 108.3(3) . . ?
N10 C40 H40A 110.0 . . ?
N10 C40 H40B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.4 . . ?
C42 C41 N13 131.5(5) . . ?
C42 C41 C46 121.3(5) . . ?
C46 C41 N13 107.2(5) . . ?
C41 C42 H42 121.5 . . ?
C41 C42 C43 117.0(6) . . ?
C43 C42 H42 121.5 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.3(7) . . ?
C44 C43 H43 119.3 . . ?
C43 C44 H44 118.3 . . ?
C45 C44 C43 123.4(7) . . ?
C45 C44 H44 118.3 . . ?
C44 C45 H45 122.1 . . ?
C44 C45 C46 115.8(7) . . ?
C46 C45 H45 122.1 . . ?
N14 C46 C41 108.3(5) . . ?
N14 C46 C45 130.5(6) . . ?
C41 C46 C45 121.2(6) . . ?
N13 C47 N14 114.8(4) . . ?
N13 C47 C48 123.6(5) . . ?
N14 C47 C48 121.5(5) . . ?
N10 C48 C47 110.2(4) . . ?
N10 C48 H48A 109.6 . . ?
N10 C48 H48B 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C26 C27 C28 118.7(6) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?

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 -11.2(7) . . . . ?
Mn1 N1 C1 C6 167.0(3) . . . . ?
Mn1 N1 C7 N2 -170.6(3) . . . . ?
Mn1 N1 C7 C8 9.9(5) . . . . ?
Mn1 N3 C8 C7 38.6(3) . . . . ?
Mn1 N3 C9 C10 26.9(4) . . . . ?
Mn1 N3 C17 C18 31.1(3) . . . . ?
Mn1 N4 C10 N5 -179.5(2) . . . . ?
Mn1 N4 C10 C9 5.1(5) . . . . ?
Mn1 N4 C16 C11 179.7(3) . . . . ?
Mn1 N4 C16 C15 0.2(6) . . . . ?
Mn1 N6 C18 N7 -177.6(2) . . . . ?
Mn1 N6 C18 C17 2.6(5) . . . . ?
Mn1 N6 C24 C19 178.1(2) . . . . ?
Mn1 N6 C24 C23 -1.2(6) . . . . ?
Mn2 N8 C25 C26 -1.2(7) . . . . ?
Mn2 N8 C25 C30 174.8(3) . . . . ?
Mn2 N8 C31 N9 -176.3(2) . . . . ?
Mn2 N8 C31 C32 5.6(5) . . . . ?
Mn2 N10 C32 C31 31.4(4) . . . . ?
Mn2 N10 C40 C39 38.0(4) . . . . ?
Mn2 N10 C48 C47 24.6(4) . . . . ?
Mn2 N11 C33 C34 -3.1(7) . . . . ?
Mn2 N11 C33 C38 173.1(3) . . . . ?
Mn2 N11 C39 N12 -174.7(3) . . . . ?
Mn2 N11 C39 C40 4.3(6) . . . . ?
Mn2 N13 C41 C42 -6.1(7) . . . . ?
Mn2 N13 C41 C46 175.1(3) . . . . ?
Mn2 N13 C47 N14 -176.0(3) . . . . ?
Mn2 N13 C47 C48 7.8(5) . . . . ?
N1 C1 C2 C3 176.4(5) . . . . ?
N1 C1 C6 N2 0.8(5) . . . . ?
N1 C1 C6 C5 -177.5(4) . . . . ?
N1 C7 C8 N3 -36.5(5) . . . . ?
N2 C7 C8 N3 144.1(4) . . . . ?
N3 C9 C10 N4 -24.2(5) . . . . ?
N3 C9 C10 N5 160.8(3) . . . . ?
N3 C17 C18 N6 -25.8(5) . . . . ?
N3 C17 C18 N7 154.4(3) . . . . ?
N5 C11 C12 C13 177.6(5) . . . . ?
N5 C11 C16 N4 1.0(4) . . . . ?
N5 C11 C16 C15 -179.4(3) . . . . ?
N7 C19 C20 C21 -175.9(4) . . . . ?
N7 C19 C24 N6 -1.1(4) . . . . ?
N7 C19 C24 C23 178.2(3) . . . . ?
N8 C25 C26 C27 177.4(4) . . . . ?
N8 C25 C30 N9 1.4(4) . . . . ?
N8 C25 C30 C29 -177.5(4) . . . . ?
N8 C31 C32 N10 -27.7(6) . . . . ?
N9 C31 C32 N10 154.4(4) . . . . ?
N12 C39 C40 N10 146.4(4) . . . . ?
N11 C33 C34 C35 176.8(4) . . . . ?
N11 C33 C38 N12 0.5(4) . . . . ?
N11 C33 C38 C37 -178.2(4) . . . . ?
N11 C39 C40 N10 -32.5(6) . . . . ?
N13 C41 C42 C43 180.0(4) . . . . ?
N13 C41 C46 N14 0.0(5) . . . . ?
N13 C41 C46 C45 -179.5(4) . . . . ?
N13 C47 C48 N10 -24.1(6) . . . . ?
N14 C47 C48 N10 159.9(4) . . . . ?
C1 N1 C7 N2 -0.6(4) . . . . ?
C1 N1 C7 C8 179.9(4) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C2 C1 C6 N2 179.2(4) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
C2 C3 C4 C5 -1.2(10) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C4 C5 C6 N2 -178.0(5) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C6 N2 C7 N1 1.1(5) . . . . ?
C6 N2 C7 C8 -179.4(4) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
C7 N1 C1 C2 -178.3(4) . . . . ?
C7 N1 C1 C6 -0.2(4) . . . . ?
C7 N2 C6 C1 -1.1(5) . . . . ?
C7 N2 C6 C5 177.0(5) . . . . ?
C8 N3 C9 C10 142.0(3) . . . . ?
C8 N3 C17 C18 -83.2(4) . . . . ?
C9 N3 C8 C7 -77.7(4) . . . . ?
C9 N3 C17 C18 148.6(3) . . . . ?
C10 N4 C16 C11 -1.5(4) . . . . ?
C10 N4 C16 C15 179.0(4) . . . . ?
C10 N5 C11 C12 -177.8(5) . . . . ?
C10 N5 C11 C16 -0.1(4) . . . . ?
C11 N5 C10 N4 -0.9(5) . . . . ?
C11 N5 C10 C9 174.6(4) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C12 C11 C16 N4 179.0(4) . . . . ?
C12 C11 C16 C15 -1.5(6) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C13 C14 C15 C16 -2.4(8) . . . . ?
C14 C15 C16 N4 -178.1(4) . . . . ?
C14 C15 C16 C11 2.5(6) . . . . ?
C16 N4 C10 N5 1.5(4) . . . . ?
C16 N4 C10 C9 -174.0(4) . . . . ?
C16 C11 C12 C13 0.3(7) . . . . ?
C17 N3 C8 C7 153.8(3) . . . . ?
C17 N3 C9 C10 -90.4(4) . . . . ?
C18 N6 C24 C19 0.4(4) . . . . ?
C18 N6 C24 C23 -178.9(4) . . . . ?
C18 N7 C19 C20 175.8(4) . . . . ?
C18 N7 C19 C24 1.5(4) . . . . ?
C19 N7 C18 N6 -1.3(4) . . . . ?
C19 N7 C18 C17 178.5(3) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C19 C24 N6 -176.2(3) . . . . ?
C20 C19 C24 C23 3.1(6) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C22 C23 C24 N6 176.7(3) . . . . ?
C22 C23 C24 C19 -2.5(5) . . . . ?
C24 N6 C18 N7 0.6(4) . . . . ?
C24 N6 C18 C17 -179.2(3) . . . . ?
C24 C19 C20 C21 -2.4(6) . . . . ?
C25 N8 C31 N9 0.5(4) . . . . ?
C25 N8 C31 C32 -177.6(4) . . . . ?
C25 C26 C27 C28 -1.8(7) . . . . ?
C26 C25 C30 N9 177.9(4) . . . . ?
C26 C25 C30 C29 -1.0(7) . . . . ?
C28 C29 C30 N9 -178.5(5) . . . . ?
C28 C29 C30 C25 0.1(8) . . . . ?
C29 C28 C27 C26 0.9(9) . . . . ?
C30 N9 C31 N8 0.3(5) . . . . ?
C30 N9 C31 C32 178.4(4) . . . . ?
C30 C25 C26 C27 1.8(7) . . . . ?
C31 N8 C25 C26 -177.1(4) . . . . ?
C31 N8 C25 C30 -1.2(4) . . . . ?
C31 N9 C30 C25 -1.0(5) . . . . ?
C31 N9 C30 C29 177.7(5) . . . . ?
C32 N10 C40 C39 153.7(4) . . . . ?
C32 N10 C48 C47 -93.9(4) . . . . ?
C33 N11 C39 N12 0.5(5) . . . . ?
C33 N11 C39 C40 179.5(4) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C33 C38 N12 177.2(4) . . . . ?
C34 C33 C38 C37 -1.5(6) . . . . ?
C34 C35 C36 C37 -0.2(7) . . . . ?
C35 C36 C37 C38 -0.4(7) . . . . ?
C36 C37 C38 N12 -177.1(4) . . . . ?
C36 C37 C38 C33 1.2(6) . . . . ?
C38 N12 C39 N11 -0.1(5) . . . . ?
C38 N12 C39 C40 -179.1(4) . . . . ?
C38 C33 C34 C35 0.9(6) . . . . ?
C39 N12 C38 C33 -0.3(4) . . . . ?
C39 N12 C38 C37 178.3(4) . . . . ?
C39 N11 C33 C34 -176.8(4) . . . . ?
C39 N11 C33 C38 -0.6(4) . . . . ?
C40 N10 C32 C31 -82.3(4) . . . . ?
C40 N10 C48 C47 138.4(4) . . . . ?
C41 N13 C47 N14 0.3(5) . . . . ?
C41 N13 C47 C48 -175.9(4) . . . . ?
C41 C42 C43 C44 0.5(8) . . . . ?
C42 C41 C46 N14 -178.8(4) . . . . ?
C42 C41 C46 C45 1.6(7) . . . . ?
C42 C43 C44 C45 0.3(10) . . . . ?
C43 C44 C45 C46 -0.1(10) . . . . ?
C44 C45 C46 N14 179.8(5) . . . . ?
C44 C45 C46 C41 -0.8(8) . . . . ?
C46 N14 C47 N13 -0.3(5) . . . . ?
C46 N14 C47 C48 176.0(4) . . . . ?
C46 C41 C42 C43 -1.4(7) . . . . ?
C47 N13 C41 C42 178.5(5) . . . . ?
C47 N13 C41 C46 -0.2(5) . . . . ?
C47 N14 C46 C41 0.1(5) . . . . ?
C47 N14 C46 C45 179.6(5) . . . . ?
C48 N10 C32 C31 149.6(4) . . . . ?
C48 N10 C40 C39 -77.4(5) . . . . ?
C27 C28 C29 C30 -0.1(9) . . . . ?

_smtbx_masks_special_details     
'A solvent mask was calculated and 430 electrons were found in a volume of 1704Å³ in 1 void per unit cell. This is consistent with the presence of 10[H2O] per Unit Cell which account for 400 electrons per unit cell.'
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 851.7 215.2 '20 water'
2 0.000 0.500 0.500 851.7 215.2 '20 water'
3 0.247 0.191 0.589 8.3 0.0 ?
4 0.247 0.309 0.089 8.3 0.0 ?
5 0.753 0.691 0.911 8.3 0.0 ?
6 0.753 0.809 0.411 8.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'In a cryoloop with mineral oil'
_olex2_submission_original_sample_id '[Mn(NTB)Cl][Mn(NTB)Cl]Cl'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_snm_snk_mnmentbcl_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2088186'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2021-10-01 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Mn(Me3NTB)Cl]Cl'
_chemical_formula_moiety         '2(C27 H27 Cl Mn N7), 2(Cl)'
_chemical_formula_sum            'C54 H54 Cl4 Mn2 N14'
_chemical_formula_weight         1150.79
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6833(19)
_cell_length_b                   15.3453(18)
_cell_length_c                   16.604(2)
_cell_angle_alpha                84.817(4)
_cell_angle_beta                 64.107(4)
_cell_angle_gamma                62.525(4)
_cell_volume                     2957.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12255
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.3260
_cell_measurement_theta_min      2.7920
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
_exptl_crystal_preparation       'MnCl2 + Me3NTB in MeOH at RT'
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68044
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         1.897
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8220
_reflns_number_total             13018
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         13018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.041
_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)+(0.0909P)²+1.5622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1858
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C19(H19A,H19B), C28(H28A,H28B), C37(H37A,H37B),
 C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35),
  C41(H41), C42(H42), C43(H43), C44(H44), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C30(H30A,H30B,
 H30C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.16401(4) 0.18322(4) 0.50298(3) 0.04090(15) Uani 1 1 d . . . . .
Mn2 Mn 0.87036(4) 0.32990(4) 0.14332(4) 0.04232(15) Uani 1 1 d . . . . .
Cl1 Cl 0.08617(11) 0.20540(10) 0.66115(7) 0.0755(3) Uani 1 1 d . . . . .
Cl2 Cl 0.99767(9) 0.27803(8) 0.20982(8) 0.0648(3) Uani 1 1 d . . . . .
N1 N 0.3240(3) 0.0497(2) 0.4525(2) 0.0476(7) Uani 1 1 d . . . . .
N2 N 0.5010(3) -0.0395(2) 0.3451(2) 0.0613(9) Uani 1 1 d . . . . .
N3 N 0.2395(2) 0.1601(2) 0.33736(19) 0.0444(7) Uani 1 1 d . . . . .
N4 N 0.1793(2) 0.31388(19) 0.45436(18) 0.0401(6) Uani 1 1 d . . . . .
N5 N 0.1588(2) 0.4266(2) 0.36034(19) 0.0441(7) Uani 1 1 d . . . . .
N7 N 0.0128(3) 0.0892(2) 0.3860(2) 0.0510(7) Uani 1 1 d . . . . .
N6 N 0.0474(2) 0.1587(2) 0.47398(19) 0.0431(6) Uani 1 1 d . . . . .
N10 N 0.7410(2) 0.3883(2) 0.0713(2) 0.0463(7) Uani 1 1 d . . . . .
N9 N 0.8046(3) 0.5940(2) 0.0208(2) 0.0480(7) Uani 1 1 d . . . . .
N8 N 0.8653(2) 0.4662(2) 0.09233(19) 0.0443(7) Uani 1 1 d . . . . .
N11 N 0.9339(3) 0.2087(2) 0.0436(2) 0.0506(7) Uani 1 1 d . . . . .
N12 N 0.9262(3) 0.1469(3) -0.0681(2) 0.0644(9) Uani 1 1 d . . . . .
N13 N 0.7015(3) 0.3695(2) 0.2494(2) 0.0520(7) Uani 1 1 d . . . . .
C1 C 0.3965(3) 0.0385(3) 0.3665(3) 0.0495(9) Uani 1 1 d . . . . .
C2 C 0.4969(4) -0.0825(3) 0.4227(3) 0.0608(11) Uani 1 1 d . . . . .
C3 C 0.5785(4) -0.1633(3) 0.4408(5) 0.0853(16) Uani 1 1 d . . . . .
H3 H 0.652901 -0.200632 0.396047 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5439(6) -0.1854(4) 0.5279(5) 0.0921(18) Uani 1 1 d . . . . .
H4 H 0.596248 -0.238981 0.542228 0.111 Uiso 1 1 calc R U . . .
C5 C 0.4337(5) -0.1303(4) 0.5945(4) 0.0819(15) Uani 1 1 d . . . . .
H5 H 0.413231 -0.147917 0.652478 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3531(4) -0.0495(3) 0.5771(3) 0.0643(11) Uani 1 1 d . . . . .
H6 H 0.279181 -0.012020 0.622456 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3857(3) -0.0260(3) 0.4898(3) 0.0537(9) Uani 1 1 d . . . . .
C8 C 0.6029(4) -0.0699(4) 0.2581(4) 0.0976(17) Uani 1 1 d . . . . .
H8A H 0.593378 -0.015547 0.223463 0.146 Uiso 1 1 calc R U . . .
H8B H 0.613268 -0.125091 0.225764 0.146 Uiso 1 1 calc R U . . .
H8C H 0.668944 -0.088895 0.267969 0.146 Uiso 1 1 calc R U . . .
C9 C 0.3655(3) 0.1075(3) 0.3019(3) 0.0545(9) Uani 1 1 d . . . . .
H9A H 0.393881 0.154876 0.295273 0.065 Uiso 1 1 calc R U . . .
H9B H 0.400385 0.070050 0.243046 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1981(3) 0.2587(3) 0.3096(2) 0.0496(9) Uani 1 1 d . . . . .
H10A H 0.126597 0.277325 0.307391 0.059 Uiso 1 1 calc R U . . .
H10B H 0.253823 0.257732 0.249610 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1798(3) 0.3325(2) 0.3748(2) 0.0409(7) Uani 1 1 d . . . . .
C12 C 0.1586(3) 0.4015(2) 0.4945(2) 0.0399(7) Uani 1 1 d . . . . .
C13 C 0.1542(3) 0.4234(3) 0.5753(2) 0.0472(8) Uani 1 1 d . . . . .
H13 H 0.163693 0.376508 0.614560 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1353(3) 0.5170(3) 0.5959(3) 0.0553(9) Uani 1 1 d . . . . .
H14 H 0.133952 0.533014 0.649237 0.066 Uiso 1 1 calc R U . . .
C15 C 0.1183(3) 0.5881(3) 0.5384(3) 0.0577(10) Uani 1 1 d . . . . .
H15 H 0.103876 0.651091 0.555126 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1221(3) 0.5680(3) 0.4574(3) 0.0535(9) Uani 1 1 d . . . . .
H16 H 0.110176 0.615853 0.419317 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1447(3) 0.4727(2) 0.4359(2) 0.0418(7) Uani 1 1 d . . . . .
C18 C 0.1557(4) 0.4706(3) 0.2796(3) 0.0612(10) Uani 1 1 d . . . . .
H18A H 0.231375 0.440310 0.230087 0.092 Uiso 1 1 calc R U . . .
H18B H 0.128860 0.540496 0.290341 0.092 Uiso 1 1 calc R U . . .
H18C H 0.104729 0.459942 0.265058 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1965(3) 0.1006(3) 0.3147(2) 0.0521(9) Uani 1 1 d . . . . .
H19A H 0.251743 0.030817 0.302896 0.062 Uiso 1 1 calc R U . . .
H19B H 0.186505 0.119315 0.260592 0.062 Uiso 1 1 calc R U . . .
C20 C 0.0846(3) 0.1178(2) 0.3915(2) 0.0443(8) Uani 1 1 d . . . . .
C21 C 0.0263(4) 0.0442(3) 0.3053(3) 0.0672(12) Uani 1 1 d . . . . .
H21A H -0.017863 0.094526 0.279472 0.101 Uiso 1 1 calc R U . . .
H21B H -0.000153 -0.004470 0.321177 0.101 Uiso 1 1 calc R U . . .
H21C H 0.105795 0.012965 0.262119 0.101 Uiso 1 1 calc R U . . .
C22 C -0.0774(3) 0.1119(2) 0.4721(3) 0.0487(9) Uani 1 1 d . . . . .
C23 C -0.0560(3) 0.1560(2) 0.5260(3) 0.0460(8) Uani 1 1 d . . . . .
C24 C -0.1329(3) 0.1901(3) 0.6170(3) 0.0558(9) Uani 1 1 d . . . . .
H24 H -0.120011 0.220536 0.653876 0.067 Uiso 1 1 calc R U . . .
C25 C -0.2299(4) 0.1767(3) 0.6505(3) 0.0658(11) Uani 1 1 d . . . . .
H25 H -0.283430 0.198999 0.710884 0.079 Uiso 1 1 calc R U . . .
C26 C -0.2472(4) 0.1303(3) 0.5945(4) 0.0720(13) Uani 1 1 d . . . . .
H26 H -0.312477 0.121812 0.619037 0.086 Uiso 1 1 calc R U . . .
C27 C -0.1736(4) 0.0969(3) 0.5059(3) 0.0632(11) Uani 1 1 d . . . . .
H27 H -0.186384 0.065606 0.469471 0.076 Uiso 1 1 calc R U . . .
C28 C 0.7813(3) 0.4450(3) 0.0009(3) 0.0518(9) Uani 1 1 d . . . . .
H28A H 0.720297 0.489626 -0.014542 0.062 Uiso 1 1 calc R U . . .
H28B H 0.845635 0.400285 -0.053120 0.062 Uiso 1 1 calc R U . . .
C29 C 0.8172(3) 0.5026(3) 0.0374(2) 0.0438(8) Uani 1 1 d . . . . .
C30 C 0.7549(4) 0.6571(3) -0.0360(3) 0.0684(12) Uani 1 1 d . . . . .
H30A H 0.810937 0.672465 -0.082718 0.103 Uiso 1 1 calc R U . . .
H30B H 0.689068 0.717423 0.000348 0.103 Uiso 1 1 calc R U . . .
H30C H 0.732279 0.622817 -0.062932 0.103 Uiso 1 1 calc R U . . .
C31 C 0.8468(3) 0.6201(2) 0.0697(2) 0.0432(8) Uani 1 1 d . . . . .
C32 C 0.8504(3) 0.7068(3) 0.0807(3) 0.0552(9) Uani 1 1 d . . . . .
H32 H 0.823976 0.760481 0.051267 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8951(4) 0.7088(3) 0.1374(3) 0.0575(10) Uani 1 1 d . . . . .
H33 H 0.898773 0.765631 0.146852 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9349(3) 0.6288(3) 0.1812(2) 0.0554(10) Uani 1 1 d . . . . .
H34 H 0.963647 0.633693 0.219589 0.066 Uiso 1 1 calc R U . . .
C35 C 0.9329(3) 0.5418(3) 0.1689(2) 0.0493(8) Uani 1 1 d . . . . .
H35 H 0.961931 0.487326 0.196658 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8855(3) 0.5396(2) 0.1135(2) 0.0429(8) Uani 1 1 d . . . . .
C37 C 0.7508(4) 0.2997(3) 0.0337(3) 0.0587(10) Uani 1 1 d . . . . .
H37A H 0.730805 0.314412 -0.016221 0.070 Uiso 1 1 calc R U . . .
H37B H 0.698555 0.279055 0.079612 0.070 Uiso 1 1 calc R U . . .
C38 C 0.8702(4) 0.2196(3) 0.0017(3) 0.0543(9) Uani 1 1 d . . . . .
C39 C 1.0368(4) 0.1225(3) -0.0013(3) 0.0583(10) Uani 1 1 d . . . . .
C40 C 1.0311(4) 0.0841(3) -0.0717(3) 0.0652(12) Uani 1 1 d . . . . .
C41 C 1.1238(6) -0.0019(4) -0.1299(4) 0.0926(18) Uani 1 1 d . . . . .
H41 H 1.120678 -0.027233 -0.176909 0.111 Uiso 1 1 calc R U . . .
C42 C 1.2165(6) -0.0463(4) -0.1158(4) 0.103(2) Uani 1 1 d . . . . .
H42 H 1.278207 -0.104250 -0.153511 0.123 Uiso 1 1 calc R U . . .
C43 C 1.2252(4) -0.0098(4) -0.0467(4) 0.0941(18) Uani 1 1 d . . . . .
H43 H 1.292141 -0.043177 -0.039876 0.113 Uiso 1 1 calc R U . . .
C44 C 1.1330(4) 0.0776(3) 0.0127(3) 0.0708(12) Uani 1 1 d . . . . .
H44 H 1.137369 0.103158 0.058844 0.085 Uiso 1 1 calc R U . . .
C45 C 0.8839(5) 0.1366(4) -0.1303(3) 0.0891(16) Uani 1 1 d . . . . .
H45A H 0.802185 0.177253 -0.104355 0.134 Uiso 1 1 calc R U . . .
H45B H 0.902649 0.068490 -0.140443 0.134 Uiso 1 1 calc R U . . .
H45C H 0.919338 0.157176 -0.186759 0.134 Uiso 1 1 calc R U . . .
C46 C 0.6237(3) 0.4520(3) 0.1418(3) 0.0576(10) Uani 1 1 d . . . . .
H46A H 0.568331 0.446053 0.128804 0.069 Uiso 1 1 calc R U . . .
H46B H 0.607898 0.520754 0.141891 0.069 Uiso 1 1 calc R U . . .
C47 C 0.6125(3) 0.4221(3) 0.2315(3) 0.0534(9) Uani 1 1 d . . . . .
C48 C 0.6543(4) 0.3623(3) 0.3417(3) 0.0582(10) Uani 1 1 d . . . . .
C49 C 0.7049(5) 0.3194(3) 0.3978(3) 0.0781(14) Uani 1 1 d . . . . .
H49 H 0.784162 0.287045 0.376265 0.094 Uiso 1 1 calc R U . . .
C50 C 0.6315(6) 0.3268(4) 0.4883(4) 0.0997(19) Uani 1 1 d . . . . .
H50 H 0.662890 0.297989 0.527890 0.120 Uiso 1 1 calc R U . . .
C51 C 0.5134(6) 0.3757(4) 0.5213(4) 0.105(2) Uani 1 1 d . . . . .
H51 H 0.467909 0.378403 0.582347 0.126 Uiso 1 1 calc R U . . .
C52 C 0.4623(5) 0.4194(4) 0.4677(4) 0.0870(16) Uani 1 1 d . . . . .
H52 H 0.382862 0.452745 0.490562 0.104 Uiso 1 1 calc R U . . .
C53 C 0.5341(4) 0.4123(3) 0.3763(3) 0.0688(12) Uani 1 1 d . . . . .
N14 N 0.5111(3) 0.4504(3) 0.3049(2) 0.0635(9) Uani 1 1 d . . . . .
C55 C 0.3979(4) 0.5112(5) 0.3102(4) 0.0965(17) Uani 1 1 d . . . . .
H55A H 0.349199 0.556318 0.365639 0.145 Uiso 1 1 calc R U . . .
H55B H 0.365949 0.469471 0.308541 0.145 Uiso 1 1 calc R U . . .
H55C H 0.403416 0.548072 0.259927 0.145 Uiso 1 1 calc R U . . .
Cl3 Cl 0.48423(14) 0.27176(12) 0.20856(13) 0.1187(6) Uani 1 1 d . . . . .
Cl4 Cl -0.4411(4) 0.2924(4) 0.8981(2) 0.287(2) 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
Mn1 Cl1 2.3453(11) . ?
Mn1 N1 2.137(3) . ?
Mn1 N3 2.463(3) . ?
Mn1 N4 2.165(3) . ?
Mn1 N6 2.158(3) . ?
Mn2 Cl2 2.3702(11) . ?
Mn2 N10 2.462(3) . ?
Mn2 N8 2.165(3) . ?
Mn2 N11 2.163(3) . ?
Mn2 N13 2.146(3) . ?
N1 C1 1.324(5) . ?
N1 C7 1.395(5) . ?
N2 C1 1.348(5) . ?
N2 C2 1.383(5) . ?
N2 C8 1.461(6) . ?
N3 C9 1.475(5) . ?
N3 C10 1.463(4) . ?
N3 C19 1.475(4) . ?
N4 C11 1.323(4) . ?
N4 C12 1.397(4) . ?
N5 C11 1.352(4) . ?
N5 C17 1.384(4) . ?
N5 C18 1.455(4) . ?
N7 C20 1.353(4) . ?
N7 C21 1.455(5) . ?
N7 C22 1.390(5) . ?
N6 C20 1.324(4) . ?
N6 C23 1.399(4) . ?
N10 C28 1.470(5) . ?
N10 C37 1.467(4) . ?
N10 C46 1.477(5) . ?
N9 C29 1.346(4) . ?
N9 C30 1.465(5) . ?
N9 C31 1.389(4) . ?
N8 C29 1.323(4) . ?
N8 C36 1.397(4) . ?
N11 C38 1.336(5) . ?
N11 C39 1.392(5) . ?
N12 C38 1.349(5) . ?
N12 C40 1.365(6) . ?
N12 C45 1.469(6) . ?
N13 C47 1.331(5) . ?
N13 C48 1.398(5) . ?
C1 C9 1.501(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.392(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.488(5) . ?
C12 C13 1.379(5) . ?
C12 C17 1.400(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.493(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.381(5) . ?
C22 C27 1.396(5) . ?
C23 C24 1.392(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.354(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.494(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.386(5) . ?
C31 C36 1.390(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.384(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.478(6) . ?
C39 C40 1.407(6) . ?
C39 C44 1.373(6) . ?
C40 C41 1.398(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.328(9) . ?
C42 H42 0.9300 . ?
C42 C43 1.399(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.415(7) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.479(6) . ?
C47 N14 1.344(5) . ?
C48 C49 1.376(6) . ?
C48 C53 1.407(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(7) . ?
C50 H50 0.9300 . ?
C50 C51 1.384(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.347(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(6) . ?
C53 N14 1.379(6) . ?
N14 C55 1.449(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 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
Cl1 Mn1 N3 177.98(8) . . ?
N1 Mn1 Cl1 107.81(9) . . ?
N1 Mn1 N3 73.31(11) . . ?
N1 Mn1 N4 113.64(11) . . ?
N1 Mn1 N6 107.50(11) . . ?
N4 Mn1 Cl1 108.42(8) . . ?
N4 Mn1 N3 72.38(9) . . ?
N6 Mn1 Cl1 105.28(8) . . ?
N6 Mn1 N3 72.73(10) . . ?
N6 Mn1 N4 113.72(10) . . ?
Cl2 Mn2 N10 177.77(7) . . ?
N8 Mn2 Cl2 105.42(8) . . ?
N8 Mn2 N10 72.42(10) . . ?
N11 Mn2 Cl2 107.24(9) . . ?
N11 Mn2 N10 73.52(11) . . ?
N11 Mn2 N8 116.02(11) . . ?
N13 Mn2 Cl2 107.89(9) . . ?
N13 Mn2 N10 73.49(11) . . ?
N13 Mn2 N8 106.30(11) . . ?
N13 Mn2 N11 113.44(11) . . ?
C1 N1 Mn1 116.9(2) . . ?
C1 N1 C7 105.7(3) . . ?
C7 N1 Mn1 136.2(3) . . ?
C1 N2 C2 107.5(3) . . ?
C1 N2 C8 126.8(4) . . ?
C2 N2 C8 125.5(4) . . ?
C9 N3 Mn1 105.2(2) . . ?
C9 N3 C19 112.1(3) . . ?
C10 N3 Mn1 107.4(2) . . ?
C10 N3 C9 112.4(3) . . ?
C10 N3 C19 111.6(3) . . ?
C19 N3 Mn1 107.8(2) . . ?
C11 N4 Mn1 116.6(2) . . ?
C11 N4 C12 105.7(3) . . ?
C12 N4 Mn1 135.1(2) . . ?
C11 N5 C17 107.0(3) . . ?
C11 N5 C18 126.9(3) . . ?
C17 N5 C18 126.1(3) . . ?
C20 N7 C21 126.8(3) . . ?
C20 N7 C22 106.9(3) . . ?
C22 N7 C21 126.3(3) . . ?
C20 N6 Mn1 118.1(2) . . ?
C20 N6 C23 105.3(3) . . ?
C23 N6 Mn1 135.2(2) . . ?
C28 N10 Mn2 106.1(2) . . ?
C28 N10 C46 111.4(3) . . ?
C37 N10 Mn2 106.8(2) . . ?
C37 N10 C28 112.4(3) . . ?
C37 N10 C46 112.2(3) . . ?
C46 N10 Mn2 107.5(2) . . ?
C29 N9 C30 128.1(3) . . ?
C29 N9 C31 106.9(3) . . ?
C31 N9 C30 124.9(3) . . ?
C29 N8 Mn2 118.5(2) . . ?
C29 N8 C36 105.5(3) . . ?
C36 N8 Mn2 135.1(2) . . ?
C38 N11 Mn2 117.3(2) . . ?
C38 N11 C39 106.0(3) . . ?
C39 N11 Mn2 135.9(3) . . ?
C38 N12 C40 107.7(4) . . ?
C38 N12 C45 126.8(4) . . ?
C40 N12 C45 125.5(4) . . ?
C47 N13 Mn2 118.1(2) . . ?
C47 N13 C48 105.6(3) . . ?
C48 N13 Mn2 135.9(3) . . ?
N1 C1 N2 112.2(3) . . ?
N1 C1 C9 123.1(3) . . ?
N2 C1 C9 124.7(3) . . ?
N2 C2 C3 132.7(5) . . ?
N2 C2 C7 105.7(3) . . ?
C7 C2 C3 121.5(5) . . ?
C2 C3 H3 121.5 . . ?
C4 C3 C2 117.0(5) . . ?
C4 C3 H3 121.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.9(5) . . ?
C7 C6 H6 121.1 . . ?
C2 C7 N1 108.8(4) . . ?
C6 C7 N1 130.7(4) . . ?
C6 C7 C2 120.4(4) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C1 109.0(3) . . ?
N3 C9 H9A 109.9 . . ?
N3 C9 H9B 109.9 . . ?
C1 C9 H9A 109.9 . . ?
C1 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N3 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
N3 C10 C11 109.8(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
N4 C11 N5 112.7(3) . . ?
N4 C11 C10 123.6(3) . . ?
N5 C11 C10 123.7(3) . . ?
N4 C12 C17 108.5(3) . . ?
C13 C12 N4 131.1(3) . . ?
C13 C12 C17 120.4(3) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 121.8 . . ?
C15 C16 C17 116.4(3) . . ?
C17 C16 H16 121.8 . . ?
N5 C17 C12 106.2(3) . . ?
N5 C17 C16 131.8(3) . . ?
C16 C17 C12 122.0(3) . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.8 . . ?
N3 C19 H19B 109.8 . . ?
N3 C19 C20 109.6(3) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
N7 C20 C19 124.0(3) . . ?
N6 C20 N7 112.6(3) . . ?
N6 C20 C19 123.3(3) . . ?
N7 C21 H21A 109.5 . . ?
N7 C21 H21B 109.5 . . ?
N7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C27 131.6(4) . . ?
C23 C22 N7 106.1(3) . . ?
C23 C22 C27 122.4(4) . . ?
C22 C23 N6 109.2(3) . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 N6 130.4(3) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.5(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 123.0(4) . . ?
C27 C26 H26 118.5 . . ?
C22 C27 H27 121.9 . . ?
C26 C27 C22 116.3(4) . . ?
C26 C27 H27 121.9 . . ?
N10 C28 H28A 110.2 . . ?
N10 C28 H28B 110.2 . . ?
N10 C28 C29 107.7(3) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
N9 C29 C28 126.1(3) . . ?
N8 C29 N9 112.7(3) . . ?
N8 C29 C28 121.1(3) . . ?
N9 C30 H30A 109.5 . . ?
N9 C30 H30B 109.5 . . ?
N9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N9 C31 C36 106.1(3) . . ?
C32 C31 N9 131.4(3) . . ?
C32 C31 C36 122.5(3) . . ?
C31 C32 H32 121.9 . . ?
C33 C32 C31 116.1(3) . . ?
C33 C32 H32 121.9 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.6 . . ?
C34 C35 C36 116.9(3) . . ?
C36 C35 H35 121.6 . . ?
C31 C36 N8 108.7(3) . . ?
C35 C36 N8 130.5(3) . . ?
C35 C36 C31 120.8(3) . . ?
N10 C37 H37A 109.9 . . ?
N10 C37 H37B 109.9 . . ?
N10 C37 C38 108.7(3) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
N11 C38 N12 111.8(4) . . ?
N11 C38 C37 122.4(3) . . ?
N12 C38 C37 125.7(4) . . ?
N11 C39 C40 107.8(4) . . ?
C44 C39 N11 130.6(4) . . ?
C44 C39 C40 121.6(4) . . ?
N12 C40 C39 106.7(3) . . ?
N12 C40 C41 132.5(5) . . ?
C41 C40 C39 120.7(5) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 C40 117.8(6) . . ?
C42 C41 H41 121.1 . . ?
C41 C42 H42 118.6 . . ?
C41 C42 C43 122.8(5) . . ?
C43 C42 H42 118.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 116.4(5) . . ?
C39 C44 H44 121.8 . . ?
C43 C44 H44 121.8 . . ?
N12 C45 H45A 109.5 . . ?
N12 C45 H45B 109.5 . . ?
N12 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N10 C46 H46A 109.7 . . ?
N10 C46 H46B 109.7 . . ?
N10 C46 C47 110.0(3) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
N13 C47 C46 123.6(3) . . ?
N13 C47 N14 112.7(4) . . ?
N14 C47 C46 123.5(4) . . ?
N13 C48 C53 108.0(4) . . ?
C49 C48 N13 131.5(4) . . ?
C49 C48 C53 120.5(4) . . ?
C48 C49 H49 121.7 . . ?
C48 C49 C50 116.7(5) . . ?
C50 C49 H49 121.7 . . ?
C49 C50 H50 118.9 . . ?
C51 C50 C49 122.2(5) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 H51 119.0 . . ?
C52 C51 C50 121.9(5) . . ?
C52 C51 H51 119.0 . . ?
C51 C52 H52 121.5 . . ?
C51 C52 C53 117.0(5) . . ?
C53 C52 H52 121.5 . . ?
C52 C53 C48 121.6(5) . . ?
N14 C53 C48 106.4(4) . . ?
N14 C53 C52 132.0(5) . . ?
C47 N14 C53 107.2(3) . . ?
C47 N14 C55 127.2(4) . . ?
C53 N14 C55 125.5(4) . . ?
N14 C55 H55A 109.5 . . ?
N14 C55 H55B 109.5 . . ?
N14 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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 N2 170.1(2) . . . . ?
Mn1 N1 C1 C9 -8.2(4) . . . . ?
Mn1 N1 C7 C2 -167.0(3) . . . . ?
Mn1 N1 C7 C6 12.9(6) . . . . ?
Mn1 N3 C9 C1 33.9(3) . . . . ?
Mn1 N3 C10 C11 28.4(3) . . . . ?
Mn1 N3 C19 C20 28.1(3) . . . . ?
Mn1 N4 C11 N5 163.4(2) . . . . ?
Mn1 N4 C11 C10 -14.9(4) . . . . ?
Mn1 N4 C12 C13 23.1(5) . . . . ?
Mn1 N4 C12 C17 -159.1(2) . . . . ?
Mn1 N6 C20 N7 168.4(2) . . . . ?
Mn1 N6 C20 C19 -8.6(4) . . . . ?
Mn1 N6 C23 C22 -164.5(2) . . . . ?
Mn1 N6 C23 C24 16.0(6) . . . . ?
Mn2 N10 C28 C29 -38.7(3) . . . . ?
Mn2 N10 C37 C38 -34.4(3) . . . . ?
Mn2 N10 C46 C47 -27.3(3) . . . . ?
Mn2 N8 C29 N9 171.1(2) . . . . ?
Mn2 N8 C29 C28 -8.2(4) . . . . ?
Mn2 N8 C36 C31 -168.2(2) . . . . ?
Mn2 N8 C36 C35 10.5(6) . . . . ?
Mn2 N11 C38 N12 170.5(2) . . . . ?
Mn2 N11 C38 C37 -12.7(5) . . . . ?
Mn2 N11 C39 C40 -168.4(3) . . . . ?
Mn2 N11 C39 C44 10.0(6) . . . . ?
Mn2 N13 C47 C46 2.1(5) . . . . ?
Mn2 N13 C47 N14 -174.1(2) . . . . ?
Mn2 N13 C48 C49 -4.5(7) . . . . ?
Mn2 N13 C48 C53 173.6(3) . . . . ?
N1 C1 C9 N3 -21.4(5) . . . . ?
N2 C1 C9 N3 160.6(3) . . . . ?
N2 C2 C3 C4 179.8(4) . . . . ?
N2 C2 C7 N1 0.2(4) . . . . ?
N2 C2 C7 C6 -179.7(3) . . . . ?
N3 C10 C11 N4 -12.4(5) . . . . ?
N3 C10 C11 N5 169.5(3) . . . . ?
N3 C19 C20 N7 167.2(3) . . . . ?
N3 C19 C20 N6 -16.1(5) . . . . ?
N4 C12 C13 C14 177.9(3) . . . . ?
N4 C12 C17 N5 -0.7(3) . . . . ?
N4 C12 C17 C16 179.5(3) . . . . ?
N7 C22 C23 N6 -1.2(4) . . . . ?
N7 C22 C23 C24 178.4(3) . . . . ?
N7 C22 C27 C26 -178.7(4) . . . . ?
N6 C23 C24 C25 -179.8(3) . . . . ?
N10 C28 C29 N9 -144.5(3) . . . . ?
N10 C28 C29 N8 34.7(5) . . . . ?
N10 C37 C38 N11 34.5(5) . . . . ?
N10 C37 C38 N12 -149.2(3) . . . . ?
N10 C46 C47 N13 19.7(5) . . . . ?
N10 C46 C47 N14 -164.5(3) . . . . ?
N9 C31 C32 C33 177.6(4) . . . . ?
N9 C31 C36 N8 -0.8(4) . . . . ?
N9 C31 C36 C35 -179.7(3) . . . . ?
N11 C39 C40 N12 0.0(4) . . . . ?
N11 C39 C40 C41 178.8(4) . . . . ?
N11 C39 C44 C43 -178.9(4) . . . . ?
N12 C40 C41 C42 179.1(5) . . . . ?
N13 C47 N14 C53 -1.2(4) . . . . ?
N13 C47 N14 C55 177.5(4) . . . . ?
N13 C48 C49 C50 179.1(4) . . . . ?
N13 C48 C53 C52 -179.1(4) . . . . ?
N13 C48 C53 N14 -1.2(4) . . . . ?
C1 N1 C7 C2 -0.3(4) . . . . ?
C1 N1 C7 C6 179.6(4) . . . . ?
C1 N2 C2 C3 -179.3(4) . . . . ?
C1 N2 C2 C7 0.0(4) . . . . ?
C2 N2 C1 N1 -0.2(4) . . . . ?
C2 N2 C1 C9 178.0(3) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C2 C7 N1 179.6(3) . . . . ?
C3 C2 C7 C6 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C5 C6 C7 N1 179.7(4) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C7 N1 C1 N2 0.3(4) . . . . ?
C7 N1 C1 C9 -177.9(3) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
C8 N2 C1 N1 -176.2(4) . . . . ?
C8 N2 C1 C9 2.0(6) . . . . ?
C8 N2 C2 C3 -3.2(7) . . . . ?
C8 N2 C2 C7 176.1(4) . . . . ?
C9 N3 C10 C11 -86.8(3) . . . . ?
C9 N3 C19 C20 143.4(3) . . . . ?
C10 N3 C9 C1 150.5(3) . . . . ?
C10 N3 C19 C20 -89.6(3) . . . . ?
C11 N4 C12 C13 -176.6(4) . . . . ?
C11 N4 C12 C17 1.1(3) . . . . ?
C11 N5 C17 C12 0.0(3) . . . . ?
C11 N5 C17 C16 179.7(4) . . . . ?
C12 N4 C11 N5 -1.2(4) . . . . ?
C12 N4 C11 C10 -179.4(3) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C12 C17 N5 177.3(3) . . . . ?
C13 C12 C17 C16 -2.4(5) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 N5 -177.3(3) . . . . ?
C15 C16 C17 C12 2.4(5) . . . . ?
C17 N5 C11 N4 0.7(4) . . . . ?
C17 N5 C11 C10 179.0(3) . . . . ?
C17 C12 C13 C14 0.3(5) . . . . ?
C18 N5 C11 N4 178.6(3) . . . . ?
C18 N5 C11 C10 -3.2(5) . . . . ?
C18 N5 C17 C12 -177.8(3) . . . . ?
C18 N5 C17 C16 1.9(6) . . . . ?
C19 N3 C9 C1 -82.9(3) . . . . ?
C19 N3 C10 C11 146.3(3) . . . . ?
C20 N7 C22 C23 1.3(4) . . . . ?
C20 N7 C22 C27 -178.4(4) . . . . ?
C20 N6 C23 C22 0.5(4) . . . . ?
C20 N6 C23 C24 -179.0(4) . . . . ?
C21 N7 C20 N6 178.4(3) . . . . ?
C21 N7 C20 C19 -4.5(6) . . . . ?
C21 N7 C22 C23 -178.2(3) . . . . ?
C21 N7 C22 C27 2.1(6) . . . . ?
C22 N7 C20 N6 -1.1(4) . . . . ?
C22 N7 C20 C19 175.9(3) . . . . ?
C22 C23 C24 C25 0.7(5) . . . . ?
C23 N6 C20 N7 0.4(4) . . . . ?
C23 N6 C20 C19 -176.7(3) . . . . ?
C23 C22 C27 C26 1.6(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C25 C26 C27 C22 -0.4(6) . . . . ?
C27 C22 C23 N6 178.6(3) . . . . ?
C27 C22 C23 C24 -1.8(5) . . . . ?
C28 N10 C37 C38 81.6(4) . . . . ?
C28 N10 C46 C47 -143.2(3) . . . . ?
C29 N9 C31 C32 -176.7(4) . . . . ?
C29 N9 C31 C36 0.9(4) . . . . ?
C29 N8 C36 C31 0.4(4) . . . . ?
C29 N8 C36 C35 179.2(4) . . . . ?
C30 N9 C29 N8 -179.8(4) . . . . ?
C30 N9 C29 C28 -0.6(6) . . . . ?
C30 N9 C31 C32 2.4(6) . . . . ?
C30 N9 C31 C36 -180.0(3) . . . . ?
C31 N9 C29 N8 -0.7(4) . . . . ?
C31 N9 C29 C28 178.6(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C31 C36 N8 177.1(3) . . . . ?
C32 C31 C36 C35 -1.8(5) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C34 C35 C36 -2.2(6) . . . . ?
C34 C35 C36 N8 -175.9(4) . . . . ?
C34 C35 C36 C31 2.7(5) . . . . ?
C36 N8 C29 N9 0.2(4) . . . . ?
C36 N8 C29 C28 -179.1(3) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C37 N10 C28 C29 -155.1(3) . . . . ?
C37 N10 C46 C47 89.9(4) . . . . ?
C38 N11 C39 C40 0.6(4) . . . . ?
C38 N11 C39 C44 179.0(4) . . . . ?
C38 N12 C40 C39 -0.6(4) . . . . ?
C38 N12 C40 C41 -179.2(4) . . . . ?
C39 N11 C38 N12 -1.0(4) . . . . ?
C39 N11 C38 C37 175.8(3) . . . . ?
C39 C40 C41 C42 0.6(7) . . . . ?
C40 N12 C38 N11 1.0(4) . . . . ?
C40 N12 C38 C37 -175.7(4) . . . . ?
C40 C39 C44 C43 -0.7(6) . . . . ?
C40 C41 C42 C43 -1.0(8) . . . . ?
C41 C42 C43 C44 0.6(8) . . . . ?
C42 C43 C44 C39 0.3(6) . . . . ?
C44 C39 C40 N12 -178.6(3) . . . . ?
C44 C39 C40 C41 0.2(6) . . . . ?
C45 N12 C38 N11 -178.4(4) . . . . ?
C45 N12 C38 C37 4.9(6) . . . . ?
C45 N12 C40 C39 178.8(4) . . . . ?
C45 N12 C40 C41 0.2(7) . . . . ?
C46 N10 C28 C29 78.0(4) . . . . ?
C46 N10 C37 C38 -152.0(3) . . . . ?
C46 C47 N14 C53 -177.4(4) . . . . ?
C46 C47 N14 C55 1.3(7) . . . . ?
C47 N13 C48 C49 -177.6(4) . . . . ?
C47 N13 C48 C53 0.5(4) . . . . ?
C48 N13 C47 C46 176.7(4) . . . . ?
C48 N13 C47 N14 0.5(4) . . . . ?
C48 C49 C50 C51 -0.7(8) . . . . ?
C48 C53 N14 C47 1.4(4) . . . . ?
C48 C53 N14 C55 -177.3(4) . . . . ?
C49 C48 C53 C52 -0.7(6) . . . . ?
C49 C48 C53 N14 177.2(4) . . . . ?
C49 C50 C51 C52 -0.3(9) . . . . ?
C50 C51 C52 C53 0.8(8) . . . . ?
C51 C52 C53 C48 -0.3(7) . . . . ?
C51 C52 C53 N14 -177.5(5) . . . . ?
C52 C53 N14 C47 179.0(5) . . . . ?
C52 C53 N14 C55 0.2(8) . . . . ?
C53 C48 C49 C50 1.2(6) . . . . ?

_smtbx_masks_special_details     
'A solvent mask was calculated and 118 electrons were found in a volume of 463Å³ in 2 voids per unit cell. This is consistent with the presence of 1.85[H2O], 4.05[H2O] per Unit Cell which account for 118 electrons per unit cell.'
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 109.9 36.5 '3.7 H2O'
2 0.500 0.000 0.000 352.9 81.3 '8.1 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'In acryoloop with mineral oil'
_olex2_submission_original_sample_id '[Mn(Me3NTB)Cl]Cl'
_olex2_submission_special_instructions 'No special instructions were received'
