# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_L5TCM
_database_code_depnum_ccdc_archive 'CCDC 1992169'
loop_
_audit_author_name
_audit_author_address
Marti-Rujas
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 Cl7 Mn0.50 N4 O6'
_chemical_formula_weight         846.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.498(3)
_cell_length_b                   13.003(3)
_cell_length_c                   14.074(3)
_cell_angle_alpha                103.95(3)
_cell_angle_beta                 112.74(3)
_cell_angle_gamma                100.61(3)
_cell_volume                     1946.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4848
_cell_measurement_theta_min      2.528
_cell_measurement_theta_max      23.475

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             867
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10407
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.671
_diffrn_reflns_theta_max         23.623
_diffrn_reflns_theta_full        23.623
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             5616
_reflns_number_gt                3896
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0852P)²+3.6749P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5616
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1810
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 1.000000 0.000000 0.500000 0.0091(3) Uani 1 2 d S . P . .
Cl3 Cl 0.6322(2) -0.39336(16) 0.18922(17) 0.0514(6) Uani 1 1 d . . . . .
Cl7 Cl 1.1279(2) -0.15502(18) 0.20553(17) 0.0512(6) Uani 1 1 d . . . . .
Cl4 Cl 0.7251(2) -0.43414(17) 0.02556(18) 0.0515(6) Uani 1 1 d . . . . .
Cl2 Cl 0.5561(2) -0.30701(17) 0.00894(17) 0.0534(6) Uani 1 1 d . . . . .
Cl6 Cl 1.1076(2) 0.05523(15) 0.18305(18) 0.0481(6) Uani 1 1 d . . . . .
N1 N 1.2218(4) 0.5247(4) 0.4333(4) 0.0096(10) Uani 1 1 d . . . . .
Cl5 Cl 0.89773(18) -0.13941(17) 0.05702(16) 0.0494(5) Uani 1 1 d . . . . .
N3 N 1.0996(4) 0.8734(4) 0.4582(4) 0.0138(11) Uani 1 1 d . . . . .
O1 O 1.4499(4) 0.5243(3) 0.2942(3) 0.0186(9) Uani 1 1 d . . . . .
O2 O 1.4456(4) 0.3299(3) 0.3790(3) 0.0234(10) Uani 1 1 d . . . . .
N2 N 1.0864(4) 0.4417(4) 0.1947(4) 0.0104(10) Uani 1 1 d . . . . .
N4 N 1.0952(4) 0.1390(4) 0.4532(4) 0.0130(11) Uani 1 1 d . . . . .
O3 O 1.3134(4) 0.2465(3) 0.1982(3) 0.0241(10) Uani 1 1 d . . . . .
O4 O 1.4527(4) 0.7699(3) 0.3820(3) 0.0221(10) Uani 1 1 d . . . . .
C6 C 1.2808(5) 0.4039(4) 0.3010(4) 0.0093(12) Uani 1 1 d . . . . .
C5 C 1.2784(5) 0.4354(4) 0.4170(4) 0.0103(12) Uani 1 1 d . . . . .
H5 H 1.364644 0.463147 0.475800 0.012 Uiso 1 1 calc R U . . .
O5 O 1.3285(4) 0.7053(3) 0.1985(3) 0.0243(10) Uani 1 1 d . . . . .
C22 C 1.2114(5) 0.3325(4) 0.4295(4) 0.0085(12) Uani 1 1 d . . . . .
C4 C 1.2808(5) 0.6245(4) 0.4169(4) 0.0097(12) Uani 1 1 d . . . . .
H4 H 1.366763 0.657193 0.476312 0.012 Uiso 1 1 calc R U . . .
C20 C 1.2830(5) 0.8215(5) 0.4960(5) 0.0149(13) Uani 1 1 d . . . . .
H20 H 1.369590 0.843685 0.532119 0.018 Uiso 1 1 calc R U . . .
C29 C 1.3645(5) 0.7008(5) 0.3004(5) 0.0148(13) Uani 1 1 d . . . . .
C23 C 1.0833(5) 0.2883(4) 0.3792(4) 0.0122(13) Uani 1 1 d . . . . .
H23 H 1.033942 0.324014 0.337051 0.015 Uiso 1 1 calc R U . . .
C2 C 1.1593(5) 0.5454(4) 0.1957(5) 0.0119(12) Uani 1 1 d . . . . .
H2A H 1.113692 0.600129 0.193072 0.014 Uiso 1 1 calc R U . . .
H2B H 1.173357 0.529381 0.129760 0.014 Uiso 1 1 calc R U . . .
C21 C 1.2214(5) 0.8982(5) 0.5085(5) 0.0179(14) Uani 1 1 d . . . . .
H21 H 1.268227 0.972736 0.555531 0.021 Uiso 1 1 calc R U . . .
C27 C 1.3554(5) 0.3231(5) 0.2992(5) 0.0138(13) Uani 1 1 d . . . . .
C7 C 1.1535(5) 0.3596(4) 0.1975(4) 0.0108(12) Uani 1 1 d . . . . .
H7A H 1.165448 0.340811 0.130561 0.013 Uiso 1 1 calc R U . . .
H7B H 1.104255 0.290485 0.197278 0.013 Uiso 1 1 calc R U . . .
C8 C 0.9667(5) 0.3948(5) 0.0943(5) 0.0145(13) Uani 1 1 d . . . . .
H8A H 0.978187 0.355307 0.031198 0.017 Uiso 1 1 calc R U . . .
H8B H 0.935578 0.456510 0.078214 0.017 Uiso 1 1 calc R U . . .
C24 C 1.0296(5) 0.1924(5) 0.3917(5) 0.0132(13) Uani 1 1 d . . . . .
H24 H 0.943104 0.162532 0.355606 0.016 Uiso 1 1 calc R U . . .
C19 C 1.2152(5) 0.7110(4) 0.4292(4) 0.0121(13) Uani 1 1 d . . . . .
C17 C 1.0341(5) 0.7664(5) 0.3937(5) 0.0138(13) Uani 1 1 d . . . . .
H17 H 0.947664 0.747247 0.357594 0.017 Uiso 1 1 calc R U . . .
O6 O 0.6151(4) 0.1093(4) 0.1593(4) 0.0302(11) Uani 1 1 d . . . . .
C3 C 1.2851(5) 0.5962(4) 0.3013(5) 0.0124(13) Uani 1 1 d . . . . .
C1 C 1.3531(5) 0.5101(4) 0.2984(4) 0.0106(12) Uani 1 1 d . . . . .
C25 C 1.2186(5) 0.1844(5) 0.5023(5) 0.0160(14) Uani 1 1 d . . . . .
H25 H 1.266308 0.149135 0.546374 0.019 Uiso 1 1 calc R U . . .
C18 C 1.0876(5) 0.6830(4) 0.3779(4) 0.0118(13) Uani 1 1 d . . . . .
H18 H 1.038470 0.608387 0.333040 0.014 Uiso 1 1 calc R U . . .
C26 C 1.2795(5) 0.2786(5) 0.4923(5) 0.0146(13) Uani 1 1 d . . . . .
H26 H 1.366126 0.305834 0.527756 0.018 Uiso 1 1 calc R U . . .
C14 C 0.8547(5) 0.2010(5) 0.0749(5) 0.0185(14) Uani 1 1 d . . . . .
H14 H 0.899531 0.171039 0.040373 0.022 Uiso 1 1 calc R U . . .
C9 C 0.8737(5) 0.3150(5) 0.1079(4) 0.0147(13) Uani 1 1 d . . . . .
C33 C 1.2371(6) 0.5589(5) 0.5493(4) 0.0159(13) Uani 1 1 d . . . . .
H33A H 1.193135 0.495540 0.559989 0.019 Uiso 1 1 calc R U . . .
H33B H 1.204187 0.620797 0.562291 0.019 Uiso 1 1 calc R U . . .
H33C H 1.323976 0.582495 0.600901 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7705(5) 0.1291(5) 0.0914(5) 0.0193(14) Uani 1 1 d . . . . .
H13 H 0.759606 0.051341 0.068749 0.023 Uiso 1 1 calc R U . . .
C10 C 0.8047(5) 0.3560(5) 0.1589(5) 0.0189(14) Uani 1 1 d . . . . .
H10 H 0.816841 0.433871 0.182938 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7024(5) 0.1712(5) 0.1410(5) 0.0197(14) Uani 1 1 d . . . . .
C11 C 0.7202(5) 0.2864(5) 0.1749(5) 0.0211(14) Uani 1 1 d . . . . .
H11 H 0.674656 0.316320 0.208572 0.025 Uiso 1 1 calc R U . . .
C32 C 1.0345(6) -0.0707(5) 0.1871(6) 0.0282(16) Uani 1 1 d . . . . .
H32 H 1.011233 -0.055410 0.248351 0.034 Uiso 1 1 calc R U . . .
C28 C 1.3873(7) 0.1731(6) 0.1909(6) 0.0395(19) Uani 1 1 d . . . . .
H28A H 1.473283 0.217785 0.224668 0.047 Uiso 1 1 calc R U . . .
H28B H 1.360789 0.130942 0.113570 0.047 Uiso 1 1 calc R U . . .
H28C H 1.377475 0.121253 0.229360 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6765(7) -0.3385(6) 0.1016(6) 0.0336(17) Uani 1 1 d . . . . .
H31 H 0.746291 -0.268254 0.147766 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.83536(12) -0.08381(11) 0.30667(11) 0.0152(4) Uani 1 1 d . . . . .
C30 C 1.4054(6) 0.7977(6) 0.1886(6) 0.0341(18) Uani 1 1 d . . . . .
H30A H 1.419126 0.867699 0.243757 0.041 Uiso 1 1 calc R U . . .
H30B H 1.364573 0.801683 0.115098 0.041 Uiso 1 1 calc R U . . .
H30C H 1.483871 0.785409 0.200231 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5951(6) -0.0083(6) 0.1276(6) 0.0383(19) Uani 1 1 d . . . . .
H34A H 0.597237 -0.035079 0.057176 0.046 Uiso 1 1 calc R U . . .
H34B H 0.515340 -0.045915 0.120142 0.046 Uiso 1 1 calc R U . . .
H34C H 0.659190 -0.024374 0.183608 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N3 2.336(4) 2_766 ?
Mn N3 2.336(4) 1_545 ?
Mn N4 2.345(5) 2_756 ?
Mn N4 2.345(5) . ?
Mn Cl1 2.4983(19) . ?
Mn Cl1 2.4983(19) 2_756 ?
Cl3 C31 1.773(7) . ?
Cl7 C32 1.734(7) . ?
Cl4 C31 1.788(7) . ?
Cl2 C31 1.761(7) . ?
Cl6 C32 1.747(7) . ?
N1 C5 1.483(7) . ?
N1 C4 1.484(7) . ?
N1 C33 1.509(7) . ?
Cl5 C32 1.817(7) . ?
N3 C21 1.341(7) . ?
N3 C17 1.352(7) . ?
O1 C1 1.216(6) . ?
O2 C27 1.215(7) . ?
N2 C7 1.473(6) . ?
N2 C2 1.475(7) . ?
N2 C8 1.490(7) . ?
N4 C25 1.359(7) . ?
N4 C24 1.363(7) . ?
O3 C27 1.355(7) . ?
O3 C28 1.458(7) . ?
O4 C29 1.225(7) . ?
C6 C1 1.522(8) . ?
C6 C27 1.529(8) . ?
C6 C7 1.565(8) . ?
C6 C5 1.598(8) . ?
C5 C22 1.529(7) . ?
O5 C29 1.347(7) . ?
O5 C30 1.464(7) . ?
C22 C26 1.390(7) . ?
C22 C23 1.409(8) . ?
C4 C19 1.524(7) . ?
C4 C3 1.604(8) . ?
C20 C21 1.386(8) . ?
C20 C19 1.397(8) . ?
C29 C3 1.535(8) . ?
C23 C24 1.388(8) . ?
C2 C3 1.567(8) . ?
C8 C9 1.512(8) . ?
C19 C18 1.403(8) . ?
C17 C18 1.393(8) . ?
O6 C12 1.378(7) . ?
O6 C34 1.429(8) . ?
C3 C1 1.527(8) . ?
C25 C26 1.386(8) . ?
C14 C9 1.386(8) . ?
C14 C13 1.403(8) . ?
C9 C10 1.417(8) . ?
C13 C12 1.400(8) . ?
C10 C11 1.384(8) . ?
C12 C11 1.403(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mn N3 180.0(2) 2_766 1_545 ?
N3 Mn N4 96.03(16) 2_766 2_756 ?
N3 Mn N4 83.97(16) 1_545 2_756 ?
N3 Mn N4 83.97(16) 2_766 . ?
N3 Mn N4 96.03(16) 1_545 . ?
N4 Mn N4 180.0 2_756 . ?
N3 Mn Cl1 90.65(12) 2_766 . ?
N3 Mn Cl1 89.35(12) 1_545 . ?
N4 Mn Cl1 90.37(12) 2_756 . ?
N4 Mn Cl1 89.63(12) . . ?
N3 Mn Cl1 89.35(12) 2_766 2_756 ?
N3 Mn Cl1 90.65(12) 1_545 2_756 ?
N4 Mn Cl1 89.63(12) 2_756 2_756 ?
N4 Mn Cl1 90.37(12) . 2_756 ?
Cl1 Mn Cl1 180.00(7) . 2_756 ?
C5 N1 C4 111.5(4) . . ?
C5 N1 C33 108.8(4) . . ?
C4 N1 C33 108.2(4) . . ?
C21 N3 C17 117.3(5) . . ?
C21 N3 Mn 122.2(4) . 1_565 ?
C17 N3 Mn 119.8(4) . 1_565 ?
C7 N2 C2 109.6(4) . . ?
C7 N2 C8 109.6(4) . . ?
C2 N2 C8 110.3(4) . . ?
C25 N4 C24 116.2(5) . . ?
C25 N4 Mn 121.6(3) . . ?
C24 N4 Mn 121.0(4) . . ?
C27 O3 C28 114.7(5) . . ?
C1 C6 C27 106.1(4) . . ?
C1 C6 C7 107.4(4) . . ?
C27 C6 C7 112.4(4) . . ?
C1 C6 C5 106.5(4) . . ?
C27 C6 C5 107.8(4) . . ?
C7 C6 C5 115.9(4) . . ?
N1 C5 C22 109.9(4) . . ?
N1 C5 C6 112.3(4) . . ?
C22 C5 C6 110.6(4) . . ?
C29 O5 C30 115.6(5) . . ?
C26 C22 C23 118.0(5) . . ?
C26 C22 C5 118.9(5) . . ?
C23 C22 C5 123.1(4) . . ?
N1 C4 C19 109.2(4) . . ?
N1 C4 C3 113.1(4) . . ?
C19 C4 C3 110.8(4) . . ?
C21 C20 C19 118.7(5) . . ?
O4 C29 O5 124.0(5) . . ?
O4 C29 C3 124.0(5) . . ?
O5 C29 C3 111.9(5) . . ?
C24 C23 C22 119.5(5) . . ?
N2 C2 C3 110.9(4) . . ?
N3 C21 C20 123.9(5) . . ?
O2 C27 O3 123.7(5) . . ?
O2 C27 C6 123.5(5) . . ?
O3 C27 C6 112.8(5) . . ?
N2 C7 C6 112.2(4) . . ?
N2 C8 C9 111.8(4) . . ?
N4 C24 C23 123.0(5) . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 C4 119.6(5) . . ?
C18 C19 C4 122.2(5) . . ?
N3 C17 C18 122.9(5) . . ?
C12 O6 C34 116.8(5) . . ?
C1 C3 C29 106.3(4) . . ?
C1 C3 C2 107.0(4) . . ?
C29 C3 C2 111.4(4) . . ?
C1 C3 C4 106.3(4) . . ?
C29 C3 C4 108.6(4) . . ?
C2 C3 C4 116.7(4) . . ?
O1 C1 C6 125.4(5) . . ?
O1 C1 C3 125.1(5) . . ?
C6 C1 C3 109.5(5) . . ?
N4 C25 C26 124.5(5) . . ?
C17 C18 C19 118.9(5) . . ?
C25 C26 C22 118.8(5) . . ?
C9 C14 C13 121.4(5) . . ?
C14 C9 C10 117.3(5) . . ?
C14 C9 C8 122.5(5) . . ?
C10 C9 C8 120.2(5) . . ?
C12 C13 C14 120.3(5) . . ?
C11 C10 C9 122.3(5) . . ?
O6 C12 C13 125.9(5) . . ?
O6 C12 C11 114.9(5) . . ?
C13 C12 C11 119.1(5) . . ?
C10 C11 C12 119.5(5) . . ?
Cl7 C32 Cl6 111.2(4) . . ?
Cl7 C32 Cl5 109.9(4) . . ?
Cl6 C32 Cl5 107.1(4) . . ?
Cl2 C31 Cl3 111.2(4) . . ?
Cl2 C31 Cl4 108.9(4) . . ?
Cl3 C31 Cl4 111.3(4) . . ?

_refine_diff_density_max         1.835
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_2TCM_RT
_database_code_depnum_ccdc_archive 'CCDC 2016611'
loop_
_audit_author_name
_audit_author_address
Marti-Rujas
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H62 Cl8 Mn N8 O10'
_chemical_formula_weight         1297.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.967(2)
_cell_length_b                   12.819(3)
_cell_length_c                   13.148(3)
_cell_angle_alpha                77.75(3)
_cell_angle_beta                 85.95(3)
_cell_angle_gamma                69.83(3)
_cell_volume                     1540.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7868
_cell_measurement_theta_min      2.177
_cell_measurement_theta_max      31.172

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             671
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16242
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         31.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9229
_reflns_number_gt                6804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0888P)²+0.7369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9229
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.006

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 0.000000 0.000000 0.000000 0.02876(12) Uani 1 2 d S . P . .
O5 O -0.0807(4) 0.1994(2) 0.4909(2) 0.0838(8) Uani 1 1 d . . . . .
N2 N -0.07045(19) 0.47027(13) 0.25056(13) 0.0322(3) Uani 1 1 d . . . . .
N3 N -0.0685(2) -0.13430(14) 0.11955(14) 0.0374(4) Uani 1 1 d . . . . .
C2 C -0.2377(2) 0.57566(16) 0.37762(14) 0.0315(4) Uani 1 1 d . . . . .
N4 N -0.0318(2) 0.12428(14) 0.11283(13) 0.0344(4) Uani 1 1 d . . . . .
O1 O -0.2392(3) 0.44384(15) 0.53838(13) 0.0620(6) Uani 1 1 d . . . . .
C24 C -0.0623(2) 0.27954(16) 0.24128(15) 0.0327(4) Uani 1 1 d . . . . .
N1 N -0.3747(2) 0.5320(2) 0.25193(16) 0.0550(6) Uani 1 1 d . . . . .
O3 O -0.3595(3) 0.7388(2) 0.4477(2) 0.0886(8) Uani 1 1 d . . . . .
O2 O -0.1385(3) 0.64201(18) 0.50179(16) 0.0637(5) Uani 1 1 d . . . . .
C6 C -0.0781(2) 0.36200(16) 0.31219(15) 0.0328(4) Uani 1 1 d . . . . .
C19 C -0.0926(2) -0.33248(15) 0.24594(14) 0.0300(4) Uani 1 1 d . . . . .
C20 C -0.1613(3) -0.28726(19) 0.15021(16) 0.0386(5) Uani 1 1 d . . . . .
C26 C 0.0468(3) 0.09612(17) 0.19899(17) 0.0387(5) Uani 1 1 d . . . . .
C28 C -0.1391(3) 0.31078(17) 0.14943(17) 0.0385(5) Uani 1 1 d . . . . .
C7 C -0.0958(2) 0.55707(15) 0.31418(15) 0.0299(4) Uani 1 1 d . . . . .
C5 C -0.2172(3) 0.37587(19) 0.37874(18) 0.0432(5) Uani 1 1 d . . . . .
C9 C -0.2382(3) 0.65475(18) 0.45016(17) 0.0403(5) Uani 1 1 d . . . . .
C3 C -0.3765(3) 0.6143(2) 0.31333(18) 0.0435(5) Uani 1 1 d . . . . .
C23 C -0.0150(3) -0.27379(18) 0.27765(17) 0.0406(5) Uani 1 1 d . . . . .
C25 C 0.0331(3) 0.16960(17) 0.26575(17) 0.0392(5) Uani 1 1 d . . . . .
C18 C 0.0735(3) 0.4487(2) 0.2058(2) 0.0496(6) Uani 1 1 d . . . . .
C8 C -0.1950(6) 0.2598(3) 0.4551(3) 0.0881(15) Uani 1 1 d . . . . .
C22 C -0.0051(3) -0.17724(19) 0.21203(18) 0.0459(6) Uani 1 1 d . . . . .
C27 C -0.1232(3) 0.23090(17) 0.08908(17) 0.0383(5) Uani 1 1 d . . . . .
C21 C -0.1488(3) -0.18793(19) 0.09094(17) 0.0399(5) Uani 1 1 d . . . . .
C1 C -0.2290(3) 0.46186(18) 0.44515(16) 0.0374(4) Uani 1 1 d . . . . .
C4 C -0.3586(3) 0.4227(3) 0.3178(2) 0.0587(8) Uani 1 1 d . . . . .
C11 C -0.3649(7) 0.8138(5) 0.5186(6) 0.156(3) Uani 1 1 d . . . . .
H11A H -0.456312 0.873105 0.512822 0.233 Uiso 1 1 calc R U . . .
H11B H -0.350959 0.771090 0.588798 0.233 Uiso 1 1 calc R U . . .
H11C H -0.290904 0.846524 0.500837 0.233 Uiso 1 1 calc R U . . .
O4 O -0.3125(4) 0.2397(3) 0.4764(4) 0.157(2) Uani 1 1 d . . . . .
C29 C -0.4939(4) 0.5695(6) 0.1775(3) 0.1088(19) Uani 1 1 d . . . . .
H29 H -0.495808 0.647990 0.155309 0.131 Uiso 1 1 calc R U . A 1
C30 C -0.6400(4) 0.5969(4) 0.2217(3) 0.0833(11) Uani 1 1 d . . . . .
H30A H -0.638941 0.612807 0.289692 0.125 Uiso 1 1 calc R U . . .
H30B H -0.703574 0.662198 0.177246 0.125 Uiso 1 1 calc R U . . .
H30C H -0.672250 0.533565 0.226653 0.125 Uiso 1 1 calc R U . . .
C100 C 0.4355(5) 0.9097(4) 0.8244(4) 0.1004(14) Uani 1 1 d . . . . .
H100 H 0.377623 0.905121 0.887497 0.120 Uiso 1 1 calc R U . B 1
C10A C -0.1057(15) 0.1032(7) 0.5487(8) 0.073(3) Uani 0.3 1 d . . P C 1
H10A H -0.017952 0.049983 0.580270 0.109 Uiso 0.3 1 calc R U P C 1
H10B H -0.174690 0.124475 0.601944 0.109 Uiso 0.3 1 calc R U P C 1
H10C H -0.141524 0.068827 0.503622 0.109 Uiso 0.3 1 calc R U P C 1
C10 C -0.2838(8) 0.1407(6) 0.5787(6) 0.124(3) Uani 0.7 1 d . . P D 2
H10D H -0.369697 0.123211 0.597244 0.186 Uiso 0.7 1 calc R U P D 2
H10F H -0.209188 0.074228 0.565022 0.186 Uiso 0.7 1 calc R U P D 2
H10E H -0.255530 0.165562 0.635092 0.186 Uiso 0.7 1 calc R U P D 2
Cl1 Cl -0.25034(6) 0.09575(5) -0.06043(5) 0.04414(15) Uani 1 1 d . . . . .
Cl2 Cl 0.5291(3) 0.9909(3) 0.8392(3) 0.1547(12) Uani 0.7 1 d . . P E 1
Cl3 Cl 0.3299(5) 0.9160(4) 0.7258(3) 0.185(2) Uani 0.7 1 d . . P E 1
Cl4 Cl 0.5384(4) 0.7710(3) 0.8198(3) 0.1588(12) Uani 0.7 1 d . . P E 1
Cl4A Cl 0.6128(9) 0.8090(8) 0.8539(8) 0.191(4) Uani 0.3 1 d . . P E 2
Cl3A Cl 0.3374(7) 0.9863(7) 0.7090(5) 0.133(2) Uani 0.3 1 d . . P E 2
Cl2A Cl 0.4752(10) 1.0354(7) 0.7725(6) 0.149(3) Uani 0.3 1 d . . P E 2
C31 C -0.4817(10) 0.5453(9) 0.0807(8) 0.054(2) Uani 0.3 1 d . . P F 1
H31A H -0.573152 0.578595 0.046640 0.081 Uiso 0.3 1 calc R U P F 1
H31B H -0.414332 0.575780 0.040952 0.081 Uiso 0.3 1 calc R U P F 1
H31C H -0.449118 0.464606 0.086301 0.081 Uiso 0.3 1 calc R U P F 1
C31A C -0.4628(5) 0.6221(6) 0.0824(4) 0.0872(19) Uani 0.7 1 d . . P F 2
H31D H -0.543475 0.644910 0.036882 0.131 Uiso 0.7 1 calc R U P F 2
H31E H -0.441304 0.687814 0.089176 0.131 Uiso 0.7 1 calc R U P F 2
H31F H -0.381659 0.570859 0.053914 0.131 Uiso 0.7 1 calc R U P F 2
H25 H 0.090(3) 0.143(2) 0.328(2) 0.040(6) Uiso 1 1 d . . . . .
H27 H -0.174(3) 0.251(2) 0.029(2) 0.038(6) Uiso 1 1 d . . . . .
H26 H 0.121(3) 0.017(2) 0.212(2) 0.040(6) Uiso 1 1 d . . . . .
H28 H -0.207(3) 0.387(2) 0.130(2) 0.047(7) Uiso 1 1 d . . . . .
H6 H 0.000(2) 0.3272(19) 0.3639(18) 0.026(5) Uiso 1 1 d . . . . .
H23 H 0.035(3) -0.300(2) 0.340(2) 0.049(7) Uiso 1 1 d . . . . .
H21 H -0.202(3) -0.153(2) 0.023(2) 0.047(7) Uiso 1 1 d . . . . .
H22 H 0.055(3) -0.136(3) 0.231(2) 0.054(8) Uiso 1 1 d . . . . .
H20 H -0.221(3) -0.321(3) 0.125(2) 0.055(8) Uiso 1 1 d . . . . .
H31 H -0.385(3) 0.688(2) 0.268(2) 0.043(7) Uiso 1 1 d . . . . .
H30 H -0.457(3) 0.624(2) 0.365(2) 0.048(7) Uiso 1 1 d . . . . .
H182 H 0.083(3) 0.513(3) 0.165(2) 0.051(8) Uiso 1 1 d . . . . .
H41 H -0.362(4) 0.369(3) 0.276(3) 0.084(11) Uiso 1 1 d . . . . .
H183 H 0.095(3) 0.394(3) 0.167(3) 0.061(9) Uiso 1 1 d . . . . .
H42 H -0.427(4) 0.422(3) 0.373(3) 0.063(9) Uiso 1 1 d . . . . .
H181 H 0.146(4) 0.419(3) 0.258(3) 0.065(10) Uiso 1 1 d . . . . .
H71 H -0.020(2) 0.5324(19) 0.3679(18) 0.029(5) Uiso 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 N3 2.3263(18) 2 ?
Mn1 N3 2.3264(18) . ?
Mn1 N4 2.3297(17) 2 ?
Mn1 N4 2.3297(17) . ?
Mn1 Cl1 2.4734(10) 2 ?
Mn1 Cl1 2.4734(10) . ?
O5 C8 1.196(6) . ?
O5 C10A 1.396(8) . ?
N2 C18 1.469(3) . ?
N2 C7 1.474(2) . ?
N2 C6 1.475(2) . ?
N3 C22 1.329(3) . ?
N3 C21 1.337(3) . ?
C2 C1 1.516(3) . ?
C2 C9 1.531(3) . ?
C2 C3 1.546(3) . ?
C2 C7 1.562(3) . ?
N4 C26 1.336(3) . ?
N4 C27 1.340(3) . ?
O1 C1 1.202(3) . ?
C24 C28 1.385(3) . ?
C24 C25 1.386(3) . ?
C24 C6 1.515(3) . ?
N1 C4 1.445(4) . ?
N1 C3 1.453(3) . ?
N1 C29 1.474(4) . ?
O3 C9 1.310(3) . ?
O3 C11 1.461(4) . ?
O2 C9 1.188(3) . ?
C6 C5 1.563(3) . ?
C19 C23 1.385(3) . ?
C19 C20 1.388(3) . ?
C19 C7 1.516(2) 1_545 ?
C20 C21 1.385(3) . ?
C26 C25 1.386(3) . ?
C28 C27 1.385(3) . ?
C5 C1 1.515(3) . ?
C5 C4 1.537(4) . ?
C5 C8 1.563(4) . ?
C23 C22 1.380(3) . ?
C8 O4 1.283(5) . ?
O4 C10 1.606(6) . ?
C29 C31 1.360(9) . ?
C29 C31A 1.359(6) . ?
C29 C30 1.482(5) . ?
C100 Cl2 1.665(5) . ?
C100 Cl3 1.699(7) . ?
C100 Cl4 1.731(6) . ?
C100 Cl3A 1.771(8) . ?
C100 Cl2A 1.775(8) . ?
C100 Cl4A 1.803(9) . ?
Cl3 Cl4 2.455(7) . ?
Cl3A Cl2A 1.989(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mn1 N3 180.0 2 . ?
N3 Mn1 N4 95.28(6) 2 2 ?
N3 Mn1 N4 84.72(6) . 2 ?
N3 Mn1 N4 84.72(6) 2 . ?
N3 Mn1 N4 95.28(6) . . ?
N4 Mn1 N4 180.0 2 . ?
N3 Mn1 Cl1 90.05(6) 2 2 ?
N3 Mn1 Cl1 89.95(6) . 2 ?
N4 Mn1 Cl1 90.62(5) 2 2 ?
N4 Mn1 Cl1 89.38(5) . 2 ?
N3 Mn1 Cl1 89.95(6) 2 . ?
N3 Mn1 Cl1 90.05(6) . . ?
N4 Mn1 Cl1 89.38(5) 2 . ?
N4 Mn1 Cl1 90.62(5) . . ?
Cl1 Mn1 Cl1 180.0 2 . ?
C8 O5 C10A 104.4(6) . . ?
C18 N2 C7 108.33(17) . . ?
C18 N2 C6 108.02(18) . . ?
C7 N2 C6 112.43(15) . . ?
C22 N3 C21 116.85(17) . . ?
C22 N3 Mn1 120.41(14) . . ?
C21 N3 Mn1 121.25(14) . . ?
C1 C2 C9 107.51(16) . . ?
C1 C2 C3 105.34(18) . . ?
C9 C2 C3 113.85(19) . . ?
C1 C2 C7 106.97(16) . . ?
C9 C2 C7 106.55(17) . . ?
C3 C2 C7 116.12(17) . . ?
C26 N4 C27 117.12(17) . . ?
C26 N4 Mn1 122.08(14) . . ?
C27 N4 Mn1 120.60(14) . . ?
C28 C24 C25 117.54(18) . . ?
C28 C24 C6 121.98(18) . . ?
C25 C24 C6 120.47(18) . . ?
C4 N1 C3 111.0(2) . . ?
C4 N1 C29 112.5(3) . . ?
C3 N1 C29 114.8(3) . . ?
C9 O3 C11 113.9(3) . . ?
N2 C6 C24 109.86(16) . . ?
N2 C6 C5 113.39(17) . . ?
C24 C6 C5 110.73(17) . . ?
C23 C19 C20 117.22(17) . . ?
C23 C19 C7 119.54(17) . 1_545 ?
C20 C19 C7 123.22(17) . 1_545 ?
C21 C20 C19 119.58(19) . . ?
N4 C26 C25 123.24(19) . . ?
C24 C28 C27 119.43(19) . . ?
N2 C7 C19 109.97(15) . 1_565 ?
N2 C7 C2 112.95(15) . . ?
C19 C7 C2 110.95(16) 1_565 . ?
C1 C5 C4 104.7(2) . . ?
C1 C5 C8 106.7(2) . . ?
C4 C5 C8 113.9(3) . . ?
C1 C5 C6 108.06(17) . . ?
C4 C5 C6 116.1(2) . . ?
C8 C5 C6 106.9(2) . . ?
O2 C9 O3 123.8(2) . . ?
O2 C9 C2 123.5(2) . . ?
O3 C9 C2 112.6(2) . . ?
N1 C3 C2 111.5(2) . . ?
C22 C23 C19 119.2(2) . . ?
C26 C25 C24 119.39(19) . . ?
O5 C8 O4 124.9(3) . . ?
O5 C8 C5 122.6(3) . . ?
O4 C8 C5 112.4(4) . . ?
N3 C22 C23 124.0(2) . . ?
N4 C27 C28 123.1(2) . . ?
N3 C21 C20 123.1(2) . . ?
O1 C1 C5 124.27(19) . . ?
O1 C1 C2 124.78(19) . . ?
C5 C1 C2 110.79(17) . . ?
N1 C4 C5 110.9(2) . . ?
C8 O4 C10 107.0(5) . . ?
C31 C29 N1 124.4(5) . . ?
C31A C29 N1 112.6(3) . . ?
C31 C29 C30 115.0(5) . . ?
C31A C29 C30 123.5(4) . . ?
N1 C29 C30 116.8(3) . . ?
Cl2 C100 Cl3 131.8(4) . . ?
Cl2 C100 Cl4 114.3(3) . . ?
Cl3 C100 Cl4 91.4(3) . . ?
Cl3A C100 Cl2A 68.2(4) . . ?
Cl3A C100 Cl4A 135.3(5) . . ?
Cl2A C100 Cl4A 100.7(6) . . ?
C100 Cl3 Cl4 44.8(2) . . ?
C100 Cl4 Cl3 43.8(2) . . ?
C100 Cl3A Cl2A 56.0(3) . . ?
C100 Cl2A Cl3A 55.8(4) . . ?

_refine_diff_density_max         0.949
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_L5NBTCM
_database_code_depnum_ccdc_archive 'CCDC 2015702'
loop_
_audit_author_name
_audit_author_address
Marti-Rujas
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H76 Cl8 Mn N10 O16'
_chemical_formula_weight         1699.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.51240(10)
_cell_length_b                   13.03390(10)
_cell_length_c                   13.95310(10)
_cell_angle_alpha                102.7850(10)
_cell_angle_beta                 111.7700(10)
_cell_angle_gamma                102.8200(10)
_cell_volume                     1941.32(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34383
_cell_measurement_theta_min      1.93864113246
_cell_measurement_theta_max      33.530825185

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             879
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.726
_exptl_crystal_size_rad          0.060
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.8614
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_process_details   empirical
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.82656
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'ALBA-Cells, Barcelona, Catalonia, Spain'
_diffrn_measurement_device_type  'CCD Pilatus 6M-Dectris'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50661
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         33.747
_diffrn_reflns_theta_full        29.731
_diffrn_measured_fraction_theta_max 0.711
_diffrn_measured_fraction_theta_full 0.854
_diffrn_reflns_Laue_measured_fraction_max 0.711
_diffrn_reflns_Laue_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_point_group_measured_fraction_full 0.854
_reflns_number_total             7028
_reflns_number_gt                6767
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1271P)²+2.7351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.201(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7028
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0790
_refine_ls_wR_factor_ref         0.2101
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C29A C 0.6445(3) 0.7937(3) 0.9424(3) 0.0374(8) Uani 1 1 d . . . . .
H01A H 0.611624 0.813577 0.992390 0.045 Uiso 1 1 calc R U . . .
C1A C 0.4686(3) 0.8165(3) 0.6154(2) 0.0232(6) Uani 1 1 d . . . . .
H7 H 0.555109 0.849041 0.652078 0.028 Uiso 1 1 calc R U . . .
C28A C 0.7255(3) 0.8786(3) 0.9311(3) 0.0396(8) Uani 1 1 d . . . . .
H01B H 0.745860 0.954470 0.972393 0.048 Uiso 1 1 calc R U . . .
C1S C 0.4923(4) 0.0740(3) 0.8253(3) 0.0382(8) Uani 1 1 d . . . . .
H1S H 0.521726 0.055763 0.768218 0.046 Uiso 1 1 calc R U . . .
C2A C 0.4151(3) 0.7167(2) 0.6248(2) 0.0219(6) Uani 1 1 d . . . . .
H2 H 0.464358 0.681076 0.665587 0.026 Uiso 1 1 calc R U . . .
C2S C 0.8519(4) 0.3759(4) 0.9296(4) 0.0459(9) Uani 1 1 d . . . . .
C3A C 0.2884(3) 0.6689(2) 0.5739(2) 0.0202(6) Uani 1 1 d . . . . .
C3S C 0.8873(4) 0.3547(4) 0.8476(4) 0.0539(11) Uani 1 1 d . . . . .
H3S H 0.841440 0.358348 0.777651 0.065 Uiso 1 1 calc R U . . .
C4A C 0.2208(3) 0.7252(3) 0.5161(3) 0.0248(6) Uani 1 1 d . . . . .
H9 H 0.134021 0.696472 0.481824 0.030 Uiso 1 1 calc R U . . .
C4S C 0.9949(5) 0.3273(4) 0.8717(4) 0.0569(12) Uani 1 1 d . . . . .
H4S H 1.021588 0.310403 0.816437 0.068 Uiso 1 1 calc R U . . .
C5A C 0.2822(3) 0.8239(3) 0.5092(3) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.235130 0.860975 0.468514 0.032 Uiso 1 1 calc R U . . .
C5S C 1.0624(4) 0.3246(4) 0.9751(4) 0.0518(11) Uani 1 1 d . . . . .
H5S H 1.136356 0.308618 0.991530 0.062 Uiso 1 1 calc R U . . .
C6A C 0.2227(2) 0.5594(2) 0.5795(2) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.137714 0.529726 0.519087 0.024 Uiso 1 1 calc R U . . .
C6S C 1.0216(4) 0.3451(5) 1.0526(4) 0.0544(11) Uani 1 1 d . . . . .
H6S H 1.065294 0.338703 1.121810 0.065 Uiso 1 1 calc R U . . .
C7A C 0.2768(3) 0.4544(3) 0.4519(3) 0.0280(7) Uani 1 1 d . . . . .
H3A H 0.316886 0.524412 0.445346 0.042 Uiso 1 1 calc R U . . .
H3B H 0.318301 0.400819 0.439968 0.042 Uiso 1 1 calc R U . . .
H3C H 0.191110 0.423602 0.397049 0.042 Uiso 1 1 calc R U . . .
C7S C 0.9184(4) 0.3751(4) 1.0338(4) 0.0505(10) Uani 1 1 d . . . . .
H7S H 0.893973 0.394403 1.090274 0.061 Uiso 1 1 calc R U . . .
C8A C 0.2223(3) 0.3706(2) 0.5707(2) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.137681 0.338343 0.509406 0.026 Uiso 1 1 calc R U . . .
C9A C 0.2876(3) 0.2875(2) 0.5560(2) 0.0219(6) Uani 1 1 d . . . . .
C10A C 0.2197(3) 0.1772(3) 0.4861(3) 0.0266(6) Uani 1 1 d . . . . .
H5 H 0.133378 0.154722 0.447073 0.032 Uiso 1 1 calc R U . . .
C25A C 0.6616(3) 0.6580(3) 0.8099(3) 0.0367(8) Uani 1 1 d . . . . .
H011 H 0.640063 0.582401 0.767103 0.044 Uiso 1 1 calc R U . . .
C11A C 0.2794(3) 0.1017(3) 0.4746(3) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.232156 0.027942 0.425007 0.031 Uiso 1 1 calc R U . . .
C24A C 0.6111(3) 0.6826(3) 0.8833(3) 0.0316(7) Uani 1 1 d . . . . .
C12A C 0.4655(3) 0.2329(3) 0.5964(2) 0.0236(6) Uani 1 1 d . . . . .
H15 H 0.551499 0.252622 0.635786 0.028 Uiso 1 1 calc R U . . .
C13A C 0.4136(3) 0.3150(2) 0.6109(2) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.463558 0.389203 0.657729 0.028 Uiso 1 1 calc R U . . .
C21A C 0.1298(3) 0.2712(3) 0.6696(3) 0.0331(7) Uani 1 1 d . . . . .
C14A C 0.2109(3) 0.3860(3) 0.6806(3) 0.0243(6) Uani 1 1 d . . . . .
C27A C 0.7749(3) 0.8517(3) 0.8607(3) 0.0361(8) Uani 1 1 d . . . . .
C15A C 0.2138(2) 0.5800(2) 0.6910(2) 0.0203(6) Uani 1 1 d . . . . .
C16A C 0.1434(3) 0.4685(3) 0.6895(2) 0.0231(6) Uani 1 1 d . . . . .
C17A C 0.3327(3) 0.4359(3) 0.7873(3) 0.0275(6) Uani 1 1 d . . . . .
H12A H 0.314947 0.443275 0.851538 0.033 Uiso 1 1 calc R U . . .
H12B H 0.380652 0.384815 0.787782 0.033 Uiso 1 1 calc R U . . .
C18A C 0.3375(3) 0.6241(3) 0.7952(2) 0.0237(6) Uani 1 1 d . . . . .
H16A H 0.388055 0.696311 0.798778 0.028 Uiso 1 1 calc R U . . .
H16B H 0.322442 0.637148 0.860971 0.028 Uiso 1 1 calc R U . . .
C23A C 0.5227(3) 0.5908(3) 0.8933(3) 0.0328(7) Uani 1 1 d . . . . .
H23A H 0.557189 0.530327 0.902855 0.039 Uiso 1 1 calc R U . . .
H23B H 0.510694 0.620586 0.958845 0.039 Uiso 1 1 calc R U . . .
C19A C 0.1370(3) 0.6568(2) 0.6922(3) 0.0240(6) Uani 1 1 d . . . . .
C26A C 0.7415(3) 0.7403(4) 0.7983(3) 0.0405(9) Uani 1 1 d . . . . .
H20 H 0.773899 0.721152 0.747779 0.049 Uiso 1 1 calc R U . . .
C20A C 0.1152(4) 0.8150(4) 0.7906(4) 0.0552(13) Uani 1 1 d . . . . .
H30A H 0.155738 0.872948 0.863007 0.083 Uiso 1 1 calc R U . . .
H30B H 0.110887 0.849819 0.734480 0.083 Uiso 1 1 calc R U . . .
H30C H 0.032404 0.773187 0.776632 0.083 Uiso 1 1 calc R U . . .
C22A C 0.1024(6) 0.1291(5) 0.7444(6) 0.0739(17) Uani 1 1 d . . . . .
H31A H 0.141406 0.111893 0.811136 0.111 Uiso 1 1 calc R U . . .
H31B H 0.019960 0.128127 0.732836 0.111 Uiso 1 1 calc R U . . .
H31C H 0.097416 0.073107 0.681563 0.111 Uiso 1 1 calc R U . . .
C30A C 0.8906(4) 1.0423(4) 0.9039(4) 0.0493(10) Uani 1 1 d . . . . .
H34A H 0.949580 1.087261 0.885989 0.074 Uiso 1 1 calc R U . . .
H34B H 0.817456 1.064245 0.883729 0.074 Uiso 1 1 calc R U . . .
H34C H 0.927376 1.054512 0.982708 0.074 Uiso 1 1 calc R U . . .
N1S N 0.7434(3) 0.4096(3) 0.9120(4) 0.0545(10) Uani 1 1 d . . . . .
N1 N 0.4043(2) 0.8699(2) 0.5568(2) 0.0239(5) Uani 1 1 d . . . . .
N3 N 0.4039(2) 0.5450(2) 0.7953(2) 0.0260(6) Uani 1 1 d . . . . .
N4 N 0.2828(2) 0.4763(2) 0.5626(2) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.4010(2) 0.1266(2) 0.5296(2) 0.0225(5) Uani 1 1 d . . . . .
O1 O 0.1750(3) 0.2403(3) 0.7557(3) 0.0476(7) Uani 1 1 d . . . . .
O1S O 0.6842(4) 0.4097(4) 0.8180(4) 0.0769(12) Uani 1 1 d . . . . .
O2 O 0.0366(2) 0.2157(2) 0.5888(2) 0.0378(6) Uani 1 1 d . . . . .
O2S O 0.7141(4) 0.4337(4) 0.9853(4) 0.0712(11) Uani 1 1 d . . . . .
O3 O 0.0503(2) 0.4491(2) 0.7006(2) 0.0301(5) Uani 1 1 d . . . . .
O4 O 0.0434(2) 0.6425(2) 0.6161(2) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.1845(2) 0.7389(2) 0.7873(2) 0.0387(6) Uani 1 1 d . . . . .
O7 O 0.8578(3) 0.9267(3) 0.8446(2) 0.0460(7) Uani 1 1 d . . . . .
Mn Mn 0.500000 1.000000 0.500000 0.0189(2) Uani 1 2 d S . P . .
Cl1 Cl 0.33415(6) 0.90735(6) 0.31234(6) 0.0250(2) Uani 1 1 d . . . . .
Cl1S Cl 0.39520(14) 0.15078(13) 0.78913(10) 0.0627(4) Uani 1 1 d . . . . .
Cl2S Cl 0.41543(10) -0.05085(8) 0.83491(8) 0.0471(3) Uani 1 1 d . . . . .
Cl3S Cl 0.61945(10) 0.15402(9) 0.95297(9) 0.0530(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
C29A C24A 1.378(5) . ?
C29A C28A 1.405(6) . ?
C29A H01A 0.9500 . ?
C1A N1 1.347(4) . ?
C1A C2A 1.383(4) . ?
C1A H7 0.9500 . ?
C28A C27A 1.365(5) . ?
C28A H01B 0.9500 . ?
C1S Cl1S 1.744(5) . ?
C1S Cl2S 1.757(4) . ?
C1S Cl3S 1.769(4) . ?
C1S H1S 1.0000 . ?
C2A C3A 1.392(4) . ?
C2A H2 0.9500 . ?
C2S C3S 1.368(7) . ?
C2S C7S 1.386(7) . ?
C2S N1S 1.469(6) . ?
C3A C4A 1.391(5) . ?
C3A C6A 1.516(4) . ?
C3S C4S 1.408(7) . ?
C3S H3S 0.9500 . ?
C4A C5A 1.388(4) . ?
C4A H9 0.9500 . ?
C4S C5S 1.389(8) . ?
C4S H4S 0.9500 . ?
C5A N1 1.341(4) . ?
C5A H18 0.9500 . ?
C5S C6S 1.358(7) . ?
C5S H5S 0.9500 . ?
C6A N4 1.474(4) . ?
C6A C15A 1.569(4) . ?
C6A H4 1.0000 . ?
C6S C7S 1.380(7) . ?
C6S H6S 0.9500 . ?
C7A N4 1.477(4) . ?
C7A H3A 0.9800 . ?
C7A H3B 0.9800 . ?
C7A H3C 0.9800 . ?
C7S H7S 0.9500 . ?
C8A N4 1.467(4) . ?
C8A C9A 1.517(4) . ?
C8A C14A 1.566(4) . ?
C8A H11 1.0000 . ?
C9A C13A 1.391(4) . ?
C9A C10A 1.401(4) . ?
C10A C11A 1.377(4) . ?
C10A H5 0.9500 . ?
C25A C26A 1.378(6) . ?
C25A C24A 1.406(5) . ?
C25A H011 0.9500 . ?
C11A N2 1.346(4) . ?
C11A H8 0.9500 . ?
C24A C23A 1.509(5) . ?
C12A N2 1.346(4) . ?
C12A C13A 1.385(4) . ?
C12A H15 0.9500 . ?
C13A H6 0.9500 . ?
C21A O2 1.202(5) . ?
C21A O1 1.316(5) . ?
C21A C14A 1.550(4) . ?
C14A C16A 1.519(4) . ?
C14A C17A 1.552(4) . ?
C27A O7 1.380(5) . ?
C27A C26A 1.394(6) . ?
C15A C16A 1.515(4) . ?
C15A C19A 1.536(4) . ?
C15A C18A 1.551(4) . ?
C16A O3 1.210(4) . ?
C17A N3 1.457(4) . ?
C17A H12A 0.9900 . ?
C17A H12B 0.9900 . ?
C18A N3 1.460(4) . ?
C18A H16A 0.9900 . ?
C18A H16B 0.9900 . ?
C23A N3 1.474(4) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C19A O4 1.194(4) . ?
C19A O5 1.328(4) . ?
C26A H20 0.9500 . ?
C20A O5 1.459(4) . ?
C20A H30A 0.9800 . ?
C20A H30B 0.9800 . ?
C20A H30C 0.9800 . ?
C22A O1 1.470(6) . ?
C22A H31A 0.9800 . ?
C22A H31B 0.9800 . ?
C22A H31C 0.9800 . ?
C30A O7 1.429(6) . ?
C30A H34A 0.9800 . ?
C30A H34B 0.9800 . ?
C30A H34C 0.9800 . ?
N1S O2S 1.211(6) . ?
N1S O1S 1.244(6) . ?
N1 Mn 2.309(3) . ?
N2 Mn 2.327(3) 1_545 ?
Mn Cl1 2.4655(7) 2_676 ?
Mn Cl1 2.4655(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24A C29A C28A 122.1(3) . . ?
C24A C29A H01A 118.9 . . ?
C28A C29A H01A 118.9 . . ?
N1 C1A C2A 123.3(3) . . ?
N1 C1A H7 118.3 . . ?
C2A C1A H7 118.3 . . ?
C27A C28A C29A 119.8(4) . . ?
C27A C28A H01B 120.1 . . ?
C29A C28A H01B 120.1 . . ?
Cl1S C1S Cl2S 110.7(2) . . ?
Cl1S C1S Cl3S 109.7(2) . . ?
Cl2S C1S Cl3S 109.2(2) . . ?
Cl1S C1S H1S 109.1 . . ?
Cl2S C1S H1S 109.1 . . ?
Cl3S C1S H1S 109.1 . . ?
C1A C2A C3A 119.3(3) . . ?
C1A C2A H2 120.3 . . ?
C3A C2A H2 120.3 . . ?
C3S C2S C7S 123.2(4) . . ?
C3S C2S N1S 120.0(4) . . ?
C7S C2S N1S 116.6(4) . . ?
C4A C3A C2A 117.9(3) . . ?
C4A C3A C6A 119.5(2) . . ?
C2A C3A C6A 122.6(3) . . ?
C2S C3S C4S 117.0(5) . . ?
C2S C3S H3S 121.5 . . ?
C4S C3S H3S 121.5 . . ?
C5A C4A C3A 118.9(3) . . ?
C5A C4A H9 120.6 . . ?
C3A C4A H9 120.6 . . ?
C5S C4S C3S 120.8(4) . . ?
C5S C4S H4S 119.6 . . ?
C3S C4S H4S 119.6 . . ?
N1 C5A C4A 123.7(3) . . ?
N1 C5A H18 118.1 . . ?
C4A C5A H18 118.1 . . ?
C6S C5S C4S 119.3(4) . . ?
C6S C5S H5S 120.3 . . ?
C4S C5S H5S 120.3 . . ?
N4 C6A C3A 111.0(2) . . ?
N4 C6A C15A 112.1(2) . . ?
C3A C6A C15A 109.9(2) . . ?
N4 C6A H4 107.9 . . ?
C3A C6A H4 107.9 . . ?
C15A C6A H4 107.9 . . ?
C5S C6S C7S 121.9(5) . . ?
C5S C6S H6S 119.0 . . ?
C7S C6S H6S 119.0 . . ?
N4 C7A H3A 109.5 . . ?
N4 C7A H3B 109.5 . . ?
H3A C7A H3B 109.5 . . ?
N4 C7A H3C 109.5 . . ?
H3A C7A H3C 109.5 . . ?
H3B C7A H3C 109.5 . . ?
C6S C7S C2S 117.6(4) . . ?
C6S C7S H7S 121.2 . . ?
C2S C7S H7S 121.2 . . ?
N4 C8A C9A 110.8(2) . . ?
N4 C8A C14A 112.9(2) . . ?
C9A C8A C14A 110.1(2) . . ?
N4 C8A H11 107.6 . . ?
C9A C8A H11 107.6 . . ?
C14A C8A H11 107.6 . . ?
C13A C9A C10A 117.4(3) . . ?
C13A C9A C8A 122.9(3) . . ?
C10A C9A C8A 119.7(3) . . ?
C11A C10A C9A 119.4(3) . . ?
C11A C10A H5 120.3 . . ?
C9A C10A H5 120.3 . . ?
C26A C25A C24A 121.9(3) . . ?
C26A C25A H011 119.1 . . ?
C24A C25A H011 119.1 . . ?
N2 C11A C10A 123.6(3) . . ?
N2 C11A H8 118.2 . . ?
C10A C11A H8 118.2 . . ?
C29A C24A C25A 116.6(3) . . ?
C29A C24A C23A 122.7(3) . . ?
C25A C24A C23A 120.7(3) . . ?
N2 C12A C13A 123.7(3) . . ?
N2 C12A H15 118.1 . . ?
C13A C12A H15 118.1 . . ?
C12A C13A C9A 119.2(3) . . ?
C12A C13A H6 120.4 . . ?
C9A C13A H6 120.4 . . ?
O2 C21A O1 124.1(3) . . ?
O2 C21A C14A 122.5(3) . . ?
O1 C21A C14A 113.4(3) . . ?
C16A C14A C21A 108.2(2) . . ?
C16A C14A C17A 105.3(2) . . ?
C21A C14A C17A 112.8(3) . . ?
C16A C14A C8A 107.5(2) . . ?
C21A C14A C8A 106.5(2) . . ?
C17A C14A C8A 116.2(2) . . ?
C28A C27A O7 125.4(4) . . ?
C28A C27A C26A 119.5(4) . . ?
O7 C27A C26A 115.1(3) . . ?
C16A C15A C19A 107.9(2) . . ?
C16A C15A C18A 106.3(2) . . ?
C19A C15A C18A 112.9(2) . . ?
C16A C15A C6A 107.1(2) . . ?
C19A C15A C6A 106.8(2) . . ?
C18A C15A C6A 115.5(2) . . ?
O3 C16A C15A 125.2(3) . . ?
O3 C16A C14A 124.2(3) . . ?
C15A C16A C14A 110.5(2) . . ?
N3 C17A C14A 110.7(3) . . ?
N3 C17A H12A 109.5 . . ?
C14A C17A H12A 109.5 . . ?
N3 C17A H12B 109.5 . . ?
C14A C17A H12B 109.5 . . ?
H12A C17A H12B 108.1 . . ?
N3 C18A C15A 111.4(2) . . ?
N3 C18A H16A 109.3 . . ?
C15A C18A H16A 109.3 . . ?
N3 C18A H16B 109.3 . . ?
C15A C18A H16B 109.3 . . ?
H16A C18A H16B 108.0 . . ?
N3 C23A C24A 111.1(3) . . ?
N3 C23A H23A 109.4 . . ?
C24A C23A H23A 109.4 . . ?
N3 C23A H23B 109.4 . . ?
C24A C23A H23B 109.4 . . ?
H23A C23A H23B 108.0 . . ?
O4 C19A O5 124.0(3) . . ?
O4 C19A C15A 123.2(3) . . ?
O5 C19A C15A 112.8(3) . . ?
C25A C26A C27A 120.0(3) . . ?
C25A C26A H20 120.0 . . ?
C27A C26A H20 120.0 . . ?
O5 C20A H30A 109.5 . . ?
O5 C20A H30B 109.5 . . ?
H30A C20A H30B 109.5 . . ?
O5 C20A H30C 109.5 . . ?
H30A C20A H30C 109.5 . . ?
H30B C20A H30C 109.5 . . ?
O1 C22A H31A 109.5 . . ?
O1 C22A H31B 109.5 . . ?
H31A C22A H31B 109.5 . . ?
O1 C22A H31C 109.5 . . ?
H31A C22A H31C 109.5 . . ?
H31B C22A H31C 109.5 . . ?
O7 C30A H34A 109.5 . . ?
O7 C30A H34B 109.5 . . ?
H34A C30A H34B 109.5 . . ?
O7 C30A H34C 109.5 . . ?
H34A C30A H34C 109.5 . . ?
H34B C30A H34C 109.5 . . ?
O2S N1S O1S 123.1(4) . . ?
O2S N1S C2S 120.9(4) . . ?
O1S N1S C2S 116.0(4) . . ?
C5A N1 C1A 116.8(3) . . ?
C5A N1 Mn 121.0(2) . . ?
C1A N1 Mn 119.63(19) . . ?
C17A N3 C18A 111.9(2) . . ?
C17A N3 C23A 111.3(3) . . ?
C18A N3 C23A 110.1(3) . . ?
C8A N4 C6A 111.7(2) . . ?
C8A N4 C7A 108.6(2) . . ?
C6A N4 C7A 108.3(2) . . ?
C11A N2 C12A 116.5(3) . . ?
C11A N2 Mn 122.62(19) . 1_545 ?
C12A N2 Mn 120.56(19) . 1_545 ?
C21A O1 C22A 114.1(4) . . ?
C19A O5 C20A 114.2(3) . . ?
C27A O7 C30A 116.8(3) . . ?
N1 Mn N1 180.00(10) . 2_676 ?
N1 Mn N2 83.59(9) . 2_666 ?
N1 Mn N2 96.41(9) 2_676 2_666 ?
N1 Mn N2 96.41(9) . 1_565 ?
N1 Mn N2 83.59(9) 2_676 1_565 ?
N2 Mn N2 180.0 2_666 1_565 ?
N1 Mn Cl1 90.32(7) . 2_676 ?
N1 Mn Cl1 89.68(7) 2_676 2_676 ?
N2 Mn Cl1 88.95(6) 2_666 2_676 ?
N2 Mn Cl1 91.05(6) 1_565 2_676 ?
N1 Mn Cl1 89.68(7) . . ?
N1 Mn Cl1 90.32(7) 2_676 . ?
N2 Mn Cl1 91.05(6) 2_666 . ?
N2 Mn Cl1 88.95(6) 1_565 . ?
Cl1 Mn Cl1 180.0 2_676 . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.170


# start Validation Reply Form
_vrf_PLAT029_L5NBTCM             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.854 Why?  
RESPONSE: This is due to the experimental conditions used.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_o_NO2Toluene
_database_code_depnum_ccdc_archive 'CCDC 2015701'
loop_
_audit_author_name
_audit_author_address
Marti-Rujas
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2020-08-02 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H74 Cl2 Mn N10 O14'
_chemical_formula_weight         1429.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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'

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

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

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

_cell_length_a                   12.34(3)
_cell_length_b                   22.76(7)
_cell_length_c                   11.13(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.49(14)
_cell_angle_gamma                90
_cell_volume                     2998(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    79
_cell_measurement_theta_min      34.02
_cell_measurement_theta_max      61.60

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_F_000             1494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.308
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14249
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.734
_diffrn_reflns_theta_max         66.722
_diffrn_reflns_theta_full        66.723
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_point_group_measured_fraction_full 0.940
_reflns_number_total             4997
_reflns_number_gt                3914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1566P)²+3.9966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4997
_refine_ls_number_parameters     421
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2482
_refine_ls_wR_factor_gt          0.2327
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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
N2 N 0.5809(3) 0.96198(16) 0.2518(3) 0.0398(8) Uani 1 1 d D . . . .
Mn1 Mn 1.000000 1.000000 0.000000 0.0411(3) Uani 1 2 d S . P . .
Cl2 Cl 0.97609(10) 0.90305(5) -0.08341(12) 0.0549(4) Uani 1 1 d . . . . .
C32A C 0.2363(4) 0.9442(2) 0.0771(4) 0.0471(11) Uani 1 1 d . . . . .
H32A H 0.205313 0.925309 0.000899 0.056 Uiso 1 1 calc R U . . .
C12A C 0.5090(4) 0.8401(2) 0.2964(4) 0.0491(11) Uani 1 1 d D . . . .
H12A H 0.520078 0.804360 0.345890 0.059 Uiso 1 1 calc R U . . .
H12B H 0.432820 0.839641 0.240293 0.059 Uiso 1 1 calc R U . . .
O2 O 0.8625(3) 0.93965(18) 0.5421(3) 0.0647(10) Uani 1 1 d . . . . .
O3 O 0.6662(3) 0.87851(19) 0.5650(3) 0.0632(10) Uani 1 1 d . . . . .
O4 O 0.4483(4) 0.92481(19) 0.5248(4) 0.0727(12) Uani 1 1 d . . . . .
N1 N 0.9126(3) 0.97468(18) 0.1323(4) 0.0450(9) Uani 1 1 d . . . . .
N3 N 0.1740(3) 0.97631(18) 0.1199(4) 0.0480(9) Uani 1 1 d . . . . .
N4 N 0.5850(3) 0.84203(16) 0.2279(3) 0.0445(9) Uani 1 1 d D . . . .
C14A C 0.7149(4) 0.8965(2) 0.3921(4) 0.0432(10) Uani 1 1 d . . . . .
C3S C 0.1467(5) 0.7319(2) 0.3051(5) 0.0631(14) Uani 1 1 d D . . . .
C2S C 0.1536(6) 0.7759(3) 0.2282(6) 0.0802(19) Uani 1 1 d D . . . .
C3A C 0.7675(4) 0.96295(19) 0.2575(4) 0.0411(10) Uani 1 1 d . . . . .
C4A C 0.8616(4) 0.9942(2) 0.3020(5) 0.0494(11) Uani 1 1 d . . . . .
H4 H 0.876465 1.012168 0.380033 0.059 Uiso 1 1 calc R U . . .
C5A C 0.9301(4) 0.9993(2) 0.2380(5) 0.0513(12) Uani 1 1 d . . . . .
H3 H 0.995041 1.021732 0.268997 0.062 Uiso 1 1 calc R U . . .
C1A C 0.8219(4) 0.9439(2) 0.0895(5) 0.0467(11) Uani 1 1 d . . . . .
H1 H 0.810662 0.925076 0.012826 0.056 Uiso 1 1 calc R U . . .
C2A C 0.7483(4) 0.9383(2) 0.1463(4) 0.0435(10) Uani 1 1 d . . . . .
H2 H 0.682242 0.917324 0.111117 0.052 Uiso 1 1 calc R U . . .
C4S C 0.0690(6) 0.7305(3) 0.3559(7) 0.0819(18) Uani 1 1 d . . . . .
H4S H 0.064125 0.699918 0.409585 0.098 Uiso 1 1 calc R U . . .
C30A C 0.3911(4) 0.9605(2) 0.2463(4) 0.0426(10) Uani 1 1 d . . . . .
C29A C 0.3268(4) 0.9942(2) 0.2887(5) 0.0532(12) Uani 1 1 d . . . . .
H29A H 0.355714 1.013647 0.364482 0.064 Uiso 1 1 calc R U . . .
C28A C 0.2206(4) 1.0012(2) 0.2254(5) 0.0544(13) Uani 1 1 d . . . . .
H28A H 0.176227 1.025619 0.258965 0.065 Uiso 1 1 calc R U . . .
C31A C 0.3441(4) 0.9359(2) 0.1356(4) 0.0458(10) Uani 1 1 d . . . . .
H31A H 0.387727 0.912505 0.098811 0.055 Uiso 1 1 calc R U . . .
C13A C 0.5234(4) 0.8912(2) 0.3793(4) 0.0453(10) Uani 1 1 d D . . . .
C21A C 0.5660(5) 0.7936(2) 0.1477(5) 0.0553(12) Uani 1 1 d . . . . .
H21A H 0.598254 0.758719 0.194480 0.066 Uiso 1 1 calc R U . . .
H21B H 0.485352 0.787354 0.113521 0.066 Uiso 1 1 calc R U . . .
C22A C 0.6115(3) 0.80188(16) 0.0561(3) 0.0555(12) Uani 1 1 d DG . . . .
C23A C 0.5556(3) 0.83527(17) -0.0475(3) 0.0675(15) Uani 1 1 d G . . . .
H13A H 0.482687 0.848725 -0.055723 0.081 Uiso 1 1 calc R U . . .
C24A C 0.6086(4) 0.84857(17) -0.1389(3) 0.0790(19) Uani 1 1 d G . . . .
H24A H 0.571202 0.870911 -0.208219 0.095 Uiso 1 1 calc R U . . .
C25A C 0.7175(4) 0.8285(2) -0.1266(4) 0.086(2) Uani 1 1 d G . . . .
H25A H 0.753027 0.837357 -0.187775 0.103 Uiso 1 1 calc R U . . .
C26A C 0.7735(3) 0.7951(2) -0.0230(4) 0.084(2) Uani 1 1 d G . . . .
H26A H 0.846341 0.781618 -0.014834 0.101 Uiso 1 1 calc R U . . .
C27A C 0.7204(3) 0.78178(16) 0.0683(3) 0.0681(15) Uani 1 1 d DG . . . .
H27A H 0.757829 0.759431 0.137664 0.082 Uiso 1 1 calc R U . . .
C11A C 0.6951(4) 0.8441(2) 0.3080(4) 0.0448(10) Uani 1 1 d . . . . .
H11B H 0.748064 0.844901 0.258202 0.054 Uiso 1 1 calc R U . . .
H11A H 0.709475 0.808785 0.358767 0.054 Uiso 1 1 calc R U . . .
C8A C 0.8275(4) 0.8990(2) 0.4834(5) 0.0510(12) Uani 1 1 d . . . . .
C18A C 0.6386(4) 0.8888(2) 0.4604(4) 0.0457(10) Uani 1 1 d . . . . .
C19A C 0.4513(5) 0.8887(2) 0.4552(5) 0.0545(12) Uani 1 1 d . . . . .
O5 O 0.3952(4) 0.8418(2) 0.4396(4) 0.0979(18) Uani 1 1 d . . . . .
C17A C 0.5639(4) 1.0205(2) 0.2049(5) 0.0532(12) Uani 1 1 d . . . . .
H17A H 0.614953 1.028499 0.155983 0.080 Uiso 1 1 calc R U . . .
H17C H 0.487492 1.024847 0.153416 0.080 Uiso 1 1 calc R U . . .
H17B H 0.577852 1.047564 0.273773 0.080 Uiso 1 1 calc R U . . .
C20A C 0.3268(10) 0.8376(5) 0.5133(10) 0.157(5) Uani 1 1 d . . . . .
H2A H 0.286424 0.801040 0.497270 0.236 Uiso 1 1 calc R U . . .
H20C H 0.370879 0.839087 0.599489 0.236 Uiso 1 1 calc R U . . .
H20B H 0.274028 0.869607 0.495948 0.236 Uiso 1 1 calc R U . . .
O1 O 0.8788(3) 0.85063(19) 0.4923(4) 0.0765(12) Uani 1 1 d . . . . .
C9A C 0.9822(7) 0.8489(4) 0.5870(8) 0.120(3) Uani 1 1 d . . . . .
H9A H 1.016174 0.810915 0.587894 0.180 Uiso 1 1 calc R U . . .
H9B H 1.031923 0.878464 0.570961 0.180 Uiso 1 1 calc R U . . .
H9C H 0.969213 0.856247 0.666664 0.180 Uiso 1 1 calc R U . . .
C16A C 0.6929(3) 0.95521(19) 0.3276(4) 0.0396(9) Uani 1 1 d . . . . .
H16A H 0.707726 0.985791 0.392224 0.048 Uiso 1 1 calc R U . . .
C15A C 0.5072(3) 0.9517(2) 0.3212(4) 0.0416(10) Uani 1 1 d D . . . .
H15A H 0.523221 0.980447 0.389599 0.050 Uiso 1 1 calc R U . . .
C7S C 0.0734(7) 0.8189(3) 0.2110(8) 0.097(2) Uani 1 1 d D . . . .
H7S H 0.075658 0.850689 0.159244 0.116 Uiso 1 1 calc R U . . .
C5S C -0.0061(7) 0.7730(5) 0.3324(9) 0.105(3) Uani 1 1 d . . . . .
H5S H -0.065229 0.771167 0.368698 0.126 Uiso 1 1 calc R U . . .
C6S C -0.0018(8) 0.8159(4) 0.2635(9) 0.105(3) Uani 1 1 d . . . . .
H6S H -0.055511 0.845607 0.251949 0.126 Uiso 1 1 calc R U . . .
C1S C 0.2382(8) 0.7763(5) 0.1723(9) 0.135(4) Uani 1 1 d . . . . .
H2X H 0.231318 0.810613 0.120364 0.202 Uiso 1 1 calc R U . . .
H3X H 0.309812 0.776984 0.235311 0.202 Uiso 1 1 calc R U . . .
H1X H 0.233260 0.741740 0.121668 0.202 Uiso 1 1 calc R U . . .
O2S O 0.2727(6) 0.6724(3) 0.4296(7) 0.130(2) Uiso 1 1 d . . . . .
N1S N 0.2228(6) 0.6851(3) 0.3290(7) 0.0945(18) Uiso 1 1 d . . . . .
O1S O 0.2382(7) 0.6626(4) 0.2440(8) 0.153(3) Uiso 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
N2 C15A 1.371(5) . ?
N2 C16A 1.408(6) . ?
N2 C17A 1.424(7) . ?
Mn1 N1 2.136(5) . ?
Mn1 N1 2.136(5) 3_775 ?
Mn1 N3 2.249(6) 3_675 ?
Mn1 N3 2.249(6) 1_655 ?
Mn1 Cl2 2.379(6) . ?
Mn1 Cl2 2.379(6) 3_775 ?
C32A N3 1.250(6) . ?
C32A C31A 1.319(7) . ?
C32A H32A 0.9300 . ?
C12A N4 1.367(6) . ?
C12A C13A 1.465(6) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
O2 C8A 1.145(7) . ?
O3 C18A 1.141(6) . ?
O4 C19A 1.136(7) . ?
N1 C5A 1.266(7) . ?
N1 C1A 1.291(6) . ?
N3 C28A 1.283(7) . ?
N4 C21A 1.396(7) . ?
N4 C11A 1.398(6) . ?
C14A C18A 1.379(7) . ?
C14A C8A 1.471(7) . ?
C14A C11A 1.493(7) . ?
C14A C16A 1.504(7) . ?
C3S C4S 1.244(9) . ?
C3S C2S 1.337(5) . ?
C3S N1S 1.395(9) . ?
C2S C1S 1.359(10) . ?
C2S C7S 1.367(4) . ?
C3A C2A 1.318(7) . ?
C3A C4A 1.332(7) . ?
C3A C16A 1.377(6) . ?
C4A C5A 1.256(8) . ?
C4A H4 0.9300 . ?
C5A H3 0.9300 . ?
C1A C2A 1.251(7) . ?
C1A H1 0.9300 . ?
C2A H2 0.9300 . ?
C4S C5S 1.314(12) . ?
C4S H4S 0.9300 . ?
C30A C29A 1.287(7) . ?
C30A C31A 1.328(7) . ?
C30A C15A 1.452(7) . ?
C29A C28A 1.310(8) . ?
C29A H29A 0.9300 . ?
C28A H28A 0.9300 . ?
C31A H31A 0.9300 . ?
C13A C19A 1.391(7) . ?
C13A C18A 1.453(7) . ?
C13A C15A 1.509(7) . ?
C21A C22A 1.310(6) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C22A C23A 1.3900 . ?
C22A C27A 1.3900 . ?
C23A C24A 1.3900 . ?
C23A H13A 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C11A H11B 0.9700 . ?
C11A H11A 0.9700 . ?
C8A O1 1.259(7) . ?
C19A O5 1.258(7) . ?
O5 C20A 1.337(8) . ?
C17A H17A 0.9600 . ?
C17A H17C 0.9600 . ?
C17A H17B 0.9600 . ?
C20A H2A 0.9600 . ?
C20A H20C 0.9600 . ?
C20A H20B 0.9600 . ?
O1 C9A 1.406(8) . ?
C9A H9A 0.9600 . ?
C9A H9B 0.9600 . ?
C9A H9C 0.9600 . ?
C16A H16A 0.9800 . ?
C15A H15A 0.9800 . ?
C7S C6S 1.231(11) . ?
C7S H7S 0.9300 . ?
C5S C6S 1.252(12) . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
C1S H2X 0.9600 . ?
C1S H3X 0.9600 . ?
C1S H1X 0.9600 . ?
O2S N1S 1.152(8) . ?
N1S O1S 1.137(9) . ?

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
C15A N2 C16A 109.9(4) . . ?
C15A N2 C17A 108.3(4) . . ?
C16A N2 C17A 109.8(4) . . ?
N1 Mn1 N1 180.00(14) . 3_775 ?
N1 Mn1 N3 83.7(2) . 3_675 ?
N1 Mn1 N3 96.3(2) 3_775 3_675 ?
N1 Mn1 N3 96.3(2) . 1_655 ?
N1 Mn1 N3 83.7(2) 3_775 1_655 ?
N3 Mn1 N3 180.0 3_675 1_655 ?
N1 Mn1 Cl2 89.30(15) . . ?
N1 Mn1 Cl2 90.70(15) 3_775 . ?
N3 Mn1 Cl2 89.94(15) 3_675 . ?
N3 Mn1 Cl2 90.06(15) 1_655 . ?
N1 Mn1 Cl2 90.70(15) . 3_775 ?
N1 Mn1 Cl2 89.30(15) 3_775 3_775 ?
N3 Mn1 Cl2 90.06(15) 3_675 3_775 ?
N3 Mn1 Cl2 89.94(15) 1_655 3_775 ?
Cl2 Mn1 Cl2 180.0 . 3_775 ?
N3 C32A C31A 122.6(5) . . ?
N3 C32A H32A 118.7 . . ?
C31A C32A H32A 118.7 . . ?
N4 C12A C13A 110.2(4) . . ?
N4 C12A H12A 109.6 . . ?
C13A C12A H12A 109.6 . . ?
N4 C12A H12B 109.6 . . ?
C13A C12A H12B 109.6 . . ?
H12A C12A H12B 108.1 . . ?
C5A N1 C1A 118.9(4) . . ?
C5A N1 Mn1 122.3(4) . . ?
C1A N1 Mn1 116.6(3) . . ?
C32A N3 C28A 116.3(5) . . ?
C32A N3 Mn1 120.1(4) . 1_455 ?
C28A N3 Mn1 122.8(4) . 1_455 ?
C12A N4 C21A 108.2(4) . . ?
C12A N4 C11A 110.0(4) . . ?
C21A N4 C11A 113.0(4) . . ?
C18A C14A C8A 106.5(4) . . ?
C18A C14A C11A 103.2(4) . . ?
C8A C14A C11A 114.7(4) . . ?
C18A C14A C16A 108.5(4) . . ?
C8A C14A C16A 107.7(4) . . ?
C11A C14A C16A 115.7(4) . . ?
C4S C3S C2S 120.5(7) . . ?
C4S C3S N1S 117.3(6) . . ?
C2S C3S N1S 122.1(6) . . ?
C3S C2S C1S 119.8(8) . . ?
C3S C2S C7S 116.8(6) . . ?
C1S C2S C7S 123.4(8) . . ?
C2A C3A C4A 118.8(5) . . ?
C2A C3A C16A 120.5(4) . . ?
C4A C3A C16A 120.7(4) . . ?
C5A C4A C3A 119.7(5) . . ?
C5A C4A H4 120.2 . . ?
C3A C4A H4 120.2 . . ?
C4A C5A N1 121.4(5) . . ?
C4A C5A H3 119.3 . . ?
N1 C5A H3 119.3 . . ?
C2A C1A N1 123.2(5) . . ?
C2A C1A H1 118.4 . . ?
N1 C1A H1 118.4 . . ?
C1A C2A C3A 117.9(5) . . ?
C1A C2A H2 121.1 . . ?
C3A C2A H2 121.1 . . ?
C3S C4S C5S 118.8(8) . . ?
C3S C4S H4S 120.6 . . ?
C5S C4S H4S 120.6 . . ?
C29A C30A C31A 116.0(5) . . ?
C29A C30A C15A 118.8(4) . . ?
C31A C30A C15A 125.1(4) . . ?
C30A C29A C28A 120.2(5) . . ?
C30A C29A H29A 119.9 . . ?
C28A C29A H29A 119.9 . . ?
N3 C28A C29A 124.0(5) . . ?
N3 C28A H28A 118.0 . . ?
C29A C28A H28A 118.0 . . ?
C32A C31A C30A 120.8(5) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C19A C13A C18A 107.7(4) . . ?
C19A C13A C12A 111.5(4) . . ?
C18A C13A C12A 106.5(4) . . ?
C19A C13A C15A 105.5(4) . . ?
C18A C13A C15A 106.7(4) . . ?
C12A C13A C15A 118.5(4) . . ?
C22A C21A N4 110.6(4) . . ?
C22A C21A H21A 109.5 . . ?
N4 C21A H21A 109.5 . . ?
C22A C21A H21B 109.5 . . ?
N4 C21A H21B 109.5 . . ?
H21A C21A H21B 108.1 . . ?
C21A C22A C23A 120.2(4) . . ?
C21A C22A C27A 119.5(4) . . ?
C23A C22A C27A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H13A 120.0 . . ?
C22A C23A H13A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C22A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C22A C27A H27A 120.0 . . ?
N4 C11A C14A 112.6(4) . . ?
N4 C11A H11B 109.1 . . ?
C14A C11A H11B 109.1 . . ?
N4 C11A H11A 109.1 . . ?
C14A C11A H11A 109.1 . . ?
H11B C11A H11A 107.8 . . ?
O2 C8A O1 124.2(5) . . ?
O2 C8A C14A 123.6(5) . . ?
O1 C8A C14A 112.1(5) . . ?
O3 C18A C14A 122.4(5) . . ?
O3 C18A C13A 126.7(5) . . ?
C14A C18A C13A 110.8(4) . . ?
O4 C19A O5 125.8(5) . . ?
O4 C19A C13A 122.3(5) . . ?
O5 C19A C13A 111.9(5) . . ?
C19A O5 C20A 113.2(6) . . ?
N2 C17A H17A 109.5 . . ?
N2 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
N2 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17C C17A H17B 109.5 . . ?
O5 C20A H2A 109.5 . . ?
O5 C20A H20C 109.5 . . ?
H2A C20A H20C 109.5 . . ?
O5 C20A H20B 109.5 . . ?
H2A C20A H20B 109.5 . . ?
H20C C20A H20B 109.5 . . ?
C8A O1 C9A 114.3(5) . . ?
O1 C9A H9A 109.5 . . ?
O1 C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
O1 C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C3A C16A N2 110.3(4) . . ?
C3A C16A C14A 108.9(4) . . ?
N2 C16A C14A 113.4(4) . . ?
C3A C16A H16A 108.0 . . ?
N2 C16A H16A 108.0 . . ?
C14A C16A H16A 108.0 . . ?
N2 C15A C30A 110.9(4) . . ?
N2 C15A C13A 111.6(4) . . ?
C30A C15A C13A 111.1(4) . . ?
N2 C15A H15A 107.7 . . ?
C30A C15A H15A 107.7 . . ?
C13A C15A H15A 107.7 . . ?
C6S C7S C2S 120.5(8) . . ?
C6S C7S H7S 119.7 . . ?
C2S C7S H7S 119.7 . . ?
C6S C5S C4S 123.1(9) . . ?
C6S C5S H5S 118.5 . . ?
C4S C5S H5S 118.5 . . ?
C7S C6S C5S 120.2(9) . . ?
C7S C6S H6S 119.9 . . ?
C5S C6S H6S 119.9 . . ?
C2S C1S H2X 109.5 . . ?
C2S C1S H3X 109.5 . . ?
H2X C1S H3X 109.5 . . ?
C2S C1S H1X 109.5 . . ?
H2X C1S H1X 109.5 . . ?
H3X C1S H1X 109.5 . . ?
O1S N1S O2S 121.7(9) . . ?
O1S N1S C3S 116.6(8) . . ?
O2S N1S C3S 121.5(8) . . ?

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
C31A C32A N3 C28A -0.2(8) . . . . ?
C31A C32A N3 Mn1 169.7(4) . . . 1_455 ?
C13A C12A N4 C21A -178.2(4) . . . . ?
C13A C12A N4 C11A 57.8(5) . . . . ?
C4S C3S C2S C1S -179.2(7) . . . . ?
N1S C3S C2S C1S -1.2(10) . . . . ?
C4S C3S C2S C7S 1.2(10) . . . . ?
N1S C3S C2S C7S 179.2(6) . . . . ?
C2A C3A C4A C5A -0.4(8) . . . . ?
C16A C3A C4A C5A 178.0(5) . . . . ?
C3A C4A C5A N1 -1.0(9) . . . . ?
C1A N1 C5A C4A 0.4(8) . . . . ?
Mn1 N1 C5A C4A 163.1(4) . . . . ?
C5A N1 C1A C2A 1.7(8) . . . . ?
Mn1 N1 C1A C2A -161.9(4) . . . . ?
N1 C1A C2A C3A -3.0(8) . . . . ?
C4A C3A C2A C1A 2.3(7) . . . . ?
C16A C3A C2A C1A -176.0(4) . . . . ?
C2S C3S C4S C5S 0.1(11) . . . . ?
N1S C3S C4S C5S -178.0(7) . . . . ?
C31A C30A C29A C28A 2.1(8) . . . . ?
C15A C30A C29A C28A -177.4(5) . . . . ?
C32A N3 C28A C29A -0.6(8) . . . . ?
Mn1 N3 C28A C29A -170.2(4) 1_455 . . . ?
C30A C29A C28A N3 -0.4(9) . . . . ?
N3 C32A C31A C30A 2.0(8) . . . . ?
C29A C30A C31A C32A -2.9(7) . . . . ?
C15A C30A C31A C32A 176.6(5) . . . . ?
N4 C12A C13A C19A -176.7(4) . . . . ?
N4 C12A C13A C18A -59.5(5) . . . . ?
N4 C12A C13A C15A 60.6(6) . . . . ?
C12A N4 C21A C22A 161.3(4) . . . . ?
C11A N4 C21A C22A -76.6(5) . . . . ?
N4 C21A C22A C23A -81.1(5) . . . . ?
N4 C21A C22A C27A 92.9(5) . . . . ?
C21A C22A C23A C24A 174.0(4) . . . . ?
C27A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C22A 0.0 . . . . ?
C21A C22A C27A C26A -174.0(4) . . . . ?
C23A C22A C27A C26A 0.0 . . . . ?
C12A N4 C11A C14A -59.6(5) . . . . ?
C21A N4 C11A C14A 179.2(4) . . . . ?
C18A C14A C11A N4 61.2(5) . . . . ?
C8A C14A C11A N4 176.5(4) . . . . ?
C16A C14A C11A N4 -57.1(5) . . . . ?
C18A C14A C8A O2 -78.3(6) . . . . ?
C11A C14A C8A O2 168.3(5) . . . . ?
C16A C14A C8A O2 37.9(7) . . . . ?
C18A C14A C8A O1 99.5(5) . . . . ?
C11A C14A C8A O1 -13.9(6) . . . . ?
C16A C14A C8A O1 -144.3(5) . . . . ?
C8A C14A C18A O3 -9.5(7) . . . . ?
C11A C14A C18A O3 111.6(5) . . . . ?
C16A C14A C18A O3 -125.1(5) . . . . ?
C8A C14A C18A C13A 174.8(4) . . . . ?
C11A C14A C18A C13A -64.1(5) . . . . ?
C16A C14A C18A C13A 59.1(5) . . . . ?
C19A C13A C18A O3 10.0(7) . . . . ?
C12A C13A C18A O3 -109.6(6) . . . . ?
C15A C13A C18A O3 122.9(5) . . . . ?
C19A C13A C18A C14A -174.5(4) . . . . ?
C12A C13A C18A C14A 65.9(5) . . . . ?
C15A C13A C18A C14A -61.6(5) . . . . ?
C18A C13A C19A O4 64.8(7) . . . . ?
C12A C13A C19A O4 -178.8(5) . . . . ?
C15A C13A C19A O4 -48.9(7) . . . . ?
C18A C13A C19A O5 -112.9(6) . . . . ?
C12A C13A C19A O5 3.6(7) . . . . ?
C15A C13A C19A O5 133.4(5) . . . . ?
O4 C19A O5 C20A 1.1(12) . . . . ?
C13A C19A O5 C20A 178.7(8) . . . . ?
O2 C8A O1 C9A 3.6(10) . . . . ?
C14A C8A O1 C9A -174.1(6) . . . . ?
C2A C3A C16A N2 -44.6(6) . . . . ?
C4A C3A C16A N2 137.1(5) . . . . ?
C2A C3A C16A C14A 80.5(6) . . . . ?
C4A C3A C16A C14A -97.8(5) . . . . ?
C15A N2 C16A C3A 177.4(4) . . . . ?
C17A N2 C16A C3A -63.6(5) . . . . ?
C15A N2 C16A C14A 54.9(5) . . . . ?
C17A N2 C16A C14A 173.9(4) . . . . ?
C18A C14A C16A C3A -179.0(4) . . . . ?
C8A C14A C16A C3A 66.1(5) . . . . ?
C11A C14A C16A C3A -63.7(5) . . . . ?
C18A C14A C16A N2 -55.8(5) . . . . ?
C8A C14A C16A N2 -170.6(4) . . . . ?
C11A C14A C16A N2 59.5(5) . . . . ?
C16A N2 C15A C30A 177.9(4) . . . . ?
C17A N2 C15A C30A 58.0(5) . . . . ?
C16A N2 C15A C13A -57.5(5) . . . . ?
C17A N2 C15A C13A -177.5(4) . . . . ?
C29A C30A C15A N2 -128.6(5) . . . . ?
C31A C30A C15A N2 51.9(6) . . . . ?
C29A C30A C15A C13A 106.6(5) . . . . ?
C31A C30A C15A C13A -72.9(6) . . . . ?
C19A C13A C15A N2 174.8(4) . . . . ?
C18A C13A C15A N2 60.4(5) . . . . ?
C12A C13A C15A N2 -59.5(5) . . . . ?
C19A C13A C15A C30A -60.8(5) . . . . ?
C18A C13A C15A C30A -175.2(4) . . . . ?
C12A C13A C15A C30A 64.9(5) . . . . ?
C3S C2S C7S C6S -1.0(12) . . . . ?
C1S C2S C7S C6S 179.5(9) . . . . ?
C3S C4S C5S C6S -1.9(15) . . . . ?
C2S C7S C6S C5S -0.7(15) . . . . ?
C4S C5S C6S C7S 2.2(16) . . . . ?
C4S C3S N1S O1S 128.3(9) . . . . ?
C2S C3S N1S O1S -49.7(11) . . . . ?
C4S C3S N1S O2S -56.4(10) . . . . ?
C2S C3S N1S O2S 125.6(8) . . . . ?

_refine_diff_density_max         0.791
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.086


# start Validation Reply Form
_vrf_PLAT334_1_o_NO2Toluene      
;
PROBLEM: Small Aver. Benzene C-C Dist C2S      -C7S             1.30 Ang.  
RESPONSE: Part of the ring has been refined with anisotropic U values.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2015703'
loop_
_audit_author_name
_audit_author_address
Marti-Rujas
;Politecnico di Milano
Italy
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2020-08-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H62 Cl8 Mn N8 O10'
_chemical_formula_weight         1297.63

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.715(5)
_cell_length_b                   12.840(5)
_cell_length_c                   13.069(5)
_cell_angle_alpha                77.600(5)
_cell_angle_beta                 85.900(5)
_cell_angle_gamma                69.600(5)
_cell_volume                     1492.3(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7868
_cell_measurement_theta_min      2.177
_cell_measurement_theta_max      31.172

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             671
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15671
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         31.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.782
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             15671
_reflns_number_gt                14637
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_max     0.677
_reflns_Friedel_fraction_full    0.905

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+3.0297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5965 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.517(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15671
_refine_ls_number_parameters     712
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.97718(8) 0.61473(6) 0.25442(6) 0.01165(10) Uani 1 1 d . . . . .
Cl1 Cl 0.72191(10) 0.71250(8) 0.19100(8) 0.0173(2) Uani 1 1 d . . . . .
Cl2 Cl 1.23388(11) 0.51529(8) 0.31821(8) 0.0179(2) Uani 1 1 d . . . . .
Cl3 Cl 1.2926(2) 1.5394(2) -0.03655(16) 0.0602(5) Uani 1 1 d . . . . .
Cl4 Cl 1.4434(2) 1.62683(19) 0.41078(18) 0.0574(5) Uani 1 1 d . . . . .
Cl5 Cl 1.6507(3) 1.6425(3) 0.55000(18) 0.0834(9) Uani 1 1 d . . . . .
Cl6 Cl 1.5294(3) 1.3807(2) 0.0904(2) 0.0752(7) Uani 1 1 d . . . . .
Cl7 Cl 1.4834(3) 1.6199(3) 0.0611(3) 0.0967(11) Uani 1 1 d . . . . .
Cl8 Cl 1.4332(3) 1.84394(18) 0.44442(17) 0.0656(6) Uani 1 1 d . . . . .
N1 N 0.9473(4) 0.7384(3) -0.6332(3) 0.0150(7) Uani 1 1 d . . . . .
N2 N 0.9015(5) 1.4852(3) -0.6262(3) 0.0164(7) Uani 1 1 d . . . . .
N3 N 1.0516(4) 0.7462(3) 0.1345(3) 0.0157(7) Uani 1 1 d . . . . .
N4 N 1.0510(4) 1.1452(3) 0.0044(3) 0.0138(7) Uani 1 1 d . . . . .
N5 N 1.3583(4) 1.0973(3) -0.0004(3) 0.0150(7) Uani 1 1 d . . . . .
N6 N 1.0107(4) 1.4908(3) 0.1418(3) 0.0145(7) Uani 1 1 d . . . . .
N7 N 0.5935(4) 1.1690(3) -0.5015(3) 0.0163(7) Uani 1 1 d . . . . .
N8 N 0.9088(4) 1.0870(3) -0.4973(3) 0.0129(7) Uani 1 1 d . . . . .
O6 O 1.1338(4) 0.9643(3) -0.2453(3) 0.0238(7) Uani 1 1 d . . . . .
O8 O 1.0440(4) 1.4201(3) -0.2410(3) 0.0240(7) Uani 1 1 d . . . . .
O1 O 0.7206(5) 1.0575(3) -0.2098(3) 0.0231(7) Uani 1 1 d . . . . .
C47 C 1.1626(5) 1.3568(3) -0.2109(3) 0.0156(7) Uani 1 1 d . . . . .
O3 O 0.6265(4) 1.3551(4) -0.2911(4) 0.0367(10) Uani 1 1 d . . . . .
O9 O 1.2878(3) 1.3726(3) -0.2465(3) 0.0223(6) Uani 1 1 d . . . . .
O7 O 1.2174(4) 1.1686(3) -0.2881(3) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.8239(5) 1.4285(4) -0.6566(3) 0.0165(8) Uani 1 1 d . . . . .
H3 H 0.773261 1.459189 -0.721748 0.020 Uiso 1 1 calc R U . . .
C1 C 1.4003(8) 1.5194(6) 0.0734(5) 0.0392(14) Uani 1 1 d . . . . .
H1 H 1.335138 1.524578 0.136320 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8375(5) 0.9276(4) -0.6005(3) 0.0159(8) Uani 1 1 d . . . . .
H21 H 0.773112 1.003239 -0.623339 0.019 Uiso 1 1 calc R U . . .
C14 C 0.8967(5) 0.9797(4) -0.4359(3) 0.0132(8) Uani 1 1 d . . . . .
H14 H 0.977745 0.945850 -0.382821 0.016 Uiso 1 1 calc R U . . .
C31 C 1.2250(5) 1.0396(3) -0.1214(3) 0.0115(7) Uani 1 1 d . . . . .
O4 O 0.8701(5) 0.8258(3) -0.2587(3) 0.0264(8) Uani 1 1 d . . . . .
O5 O 1.3580(4) 0.8669(3) -0.1769(3) 0.0257(7) Uani 1 1 d . . . . .
C35 C 1.0539(5) 1.2545(4) -0.0592(3) 0.0135(8) Uani 1 1 d . . . . .
H35 H 0.965304 1.286955 -0.105734 0.016 Uiso 1 1 calc R U . . .
C4 C 0.8137(5) 1.3275(4) -0.5979(3) 0.0168(9) Uani 1 1 d . . . . .
H4 H 0.760345 1.288839 -0.623519 0.020 Uiso 1 1 calc R U . . .
C32 C 1.3662(5) 1.0077(4) -0.0557(3) 0.0143(8) Uani 1 1 d . . . . .
H32A H 1.378898 0.936088 -0.004246 0.017 Uiso 1 1 calc R U . . .
H32B H 1.452637 0.995112 -0.102537 0.017 Uiso 1 1 calc R U . . .
O10 O 0.6424(5) 0.8523(3) -0.3110(3) 0.0363(9) Uani 1 1 d . . . . .
C36 C 1.0767(5) 1.0580(3) -0.0587(3) 0.0122(7) Uani 1 1 d . . . . .
H36 H 0.994747 1.084973 -0.110678 0.015 Uiso 1 1 calc R U . . .
C53 C 0.7464(5) 1.2650(4) -0.2902(3) 0.0161(8) Uani 1 1 d . . . . .
C27 C 1.0745(5) 0.9465(4) 0.0097(3) 0.0132(8) Uani 1 1 d . . . . .
C34 C 1.1922(5) 1.2443(3) -0.1314(3) 0.0127(7) Uani 1 1 d . . . . .
C15 C 0.7390(5) 1.0779(4) -0.3040(3) 0.0137(8) Uani 1 1 d . . . . .
C26 C 0.9942(5) 0.8888(4) -0.0245(3) 0.0148(8) Uani 1 1 d . . . . .
H26 H 0.946484 0.916219 -0.090807 0.018 Uiso 1 1 calc R U . . .
C8 C 0.8831(5) 1.1727(3) -0.4322(3) 0.0127(7) Uani 1 1 d . . . . .
H8 H 0.967154 1.145320 -0.381823 0.015 Uiso 1 1 calc R U . . .
C45 C 1.1085(5) 1.3848(4) 0.1638(4) 0.0167(8) Uani 1 1 d . . . . .
H45 H 1.169958 1.363612 0.223541 0.020 Uiso 1 1 calc R U . . .
C38 C 1.2092(5) 1.1530(4) -0.1942(3) 0.0129(7) Uani 1 1 d . . . . .
C25 C 0.9859(6) 0.7908(4) 0.0406(4) 0.0181(9) Uani 1 1 d . . . . .
H25 H 0.929934 0.752588 0.017236 0.022 Uiso 1 1 calc R U . . .
C5 C 0.8841(5) 1.2840(3) -0.4999(3) 0.0120(7) Uani 1 1 d . . . . .
C20 C 0.9156(5) 0.8970(4) -0.5071(3) 0.0144(8) Uani 1 1 d . . . . .
C24 C 1.0130(5) 0.7858(4) -0.4801(4) 0.0167(8) Uani 1 1 d . . . . .
H24 H 1.069347 0.761839 -0.417499 0.020 Uiso 1 1 calc R U . . .
O2 O 0.8509(4) 1.2424(3) -0.2353(3) 0.0240(7) Uani 1 1 d . . . . .
C7 C 0.9636(6) 1.4444(4) -0.5311(4) 0.0185(9) Uani 1 1 d . . . . .
H7 H 1.015478 1.485156 -0.507100 0.022 Uiso 1 1 calc R U . . .
C6 C 0.9565(5) 1.3460(4) -0.4655(3) 0.0170(8) Uani 1 1 d . . . . .
H6 H 1.000654 1.321376 -0.398016 0.020 Uiso 1 1 calc R U . . .
C13 C 0.7466(5) 0.9989(4) -0.3763(3) 0.0153(8) Uani 1 1 d . . . . .
C23 C 1.0271(5) 0.7105(4) -0.5455(3) 0.0153(8) Uani 1 1 d . . . . .
H23 H 1.096268 0.635924 -0.527219 0.018 Uiso 1 1 calc R U . . .
C33 C 1.3404(5) 1.2039(4) -0.0733(3) 0.0164(8) Uani 1 1 d . . . . .
H33A H 1.421836 1.193397 -0.124514 0.020 Uiso 1 1 calc R U . . .
H33B H 1.342921 1.261687 -0.034851 0.020 Uiso 1 1 calc R U . . .
C37 C 0.9024(5) 1.1654(4) 0.0515(4) 0.0205(9) Uani 1 1 d . . . . .
H37A H 0.828557 1.192408 -0.004339 0.025 Uiso 1 1 calc R U . . .
H37B H 0.883010 1.222598 0.094681 0.025 Uiso 1 1 calc R U . . .
H37C H 0.897762 1.094392 0.095229 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7393(5) 1.1923(4) -0.3666(3) 0.0133(8) Uani 1 1 d . . . . .
C12 C 0.6034(5) 1.0559(4) -0.4428(3) 0.0168(8) Uani 1 1 d . . . . .
H12A H 0.601396 1.007934 -0.492283 0.020 Uiso 1 1 calc R U . . .
H12B H 0.517385 1.062081 -0.396009 0.020 Uiso 1 1 calc R U . . .
C44 C 0.9267(5) 1.5193(4) 0.0563(3) 0.0166(8) Uani 1 1 d . . . . .
H44 H 0.855009 1.593132 0.040943 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4691(5) 1.2240(4) -0.5767(3) 0.0211(8) Uani 1 1 d . . . . .
H17 H 0.462649 1.304960 -0.600844 0.025 Uiso 1 1 calc R U . . .
C28 C 1.1450(5) 0.9006(4) 0.1056(4) 0.0170(8) Uani 1 1 d . . . . .
H28 H 1.201196 0.937338 0.130855 0.020 Uiso 1 1 calc R U . . .
C22 C 0.8545(5) 0.8462(4) -0.6601(3) 0.0171(8) Uani 1 1 d . . . . .
H22 H 0.798286 0.867581 -0.722512 0.020 Uiso 1 1 calc R U . . .
C19 C 1.0576(6) 1.0629(4) -0.5404(4) 0.0219(9) Uani 1 1 d . . . . .
H19A H 1.065354 1.131867 -0.586240 0.026 Uiso 1 1 calc R U . . .
H19B H 1.078034 1.003143 -0.580826 0.026 Uiso 1 1 calc R U . . .
H19C H 1.128814 1.037698 -0.483003 0.026 Uiso 1 1 calc R U . . .
C42 C 1.0402(5) 1.3365(3) 0.0122(3) 0.0125(7) Uani 1 1 d . . . . .
C46 C 1.1238(5) 1.3047(4) 0.1034(4) 0.0161(8) Uani 1 1 d . . . . .
H46 H 1.190279 1.229390 0.123897 0.019 Uiso 1 1 calc R U . . .
C43 C 0.9393(5) 1.4459(4) -0.0110(4) 0.0156(8) Uani 1 1 d . . . . .
H43 H 0.879698 1.470445 -0.072071 0.019 Uiso 1 1 calc R U . . .
C39 C 1.4736(4) 1.0674(4) 0.0786(3) 0.0178(7) Uani 1 1 d . . . . .
H39 H 1.465738 1.139049 0.100838 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5951(5) 1.2415(4) -0.4313(3) 0.0153(8) Uani 1 1 d . . . . .
H10A H 0.510242 1.248902 -0.383206 0.018 Uiso 1 1 calc R U . . .
H10B H 0.585586 1.318060 -0.472308 0.018 Uiso 1 1 calc R U . . .
C16 C 0.3208(6) 1.2254(5) -0.5292(5) 0.0297(11) Uani 1 1 d . . . . .
H16A H 0.326470 1.147881 -0.496334 0.036 Uiso 1 1 calc R U . . .
H16B H 0.245803 1.256389 -0.584485 0.036 Uiso 1 1 calc R U . . .
H16C H 0.294775 1.272847 -0.476391 0.036 Uiso 1 1 calc R U . . .
C29 C 1.1331(5) 0.8001(4) 0.1651(4) 0.0176(8) Uani 1 1 d . . . . .
H29 H 1.184567 0.768348 0.229881 0.021 Uiso 1 1 calc R U . . .
C48 C 1.2698(6) 1.4712(4) -0.3298(4) 0.0294(10) Uani 1 1 d . . . . .
H48A H 1.218207 1.465313 -0.388874 0.035 Uiso 1 1 calc R U . . .
H48B H 1.366451 1.475039 -0.352718 0.035 Uiso 1 1 calc R U . . .
H48C H 1.212417 1.539945 -0.304023 0.035 Uiso 1 1 calc R U . . .
C40 C 1.6303(5) 1.0183(5) 0.0397(4) 0.0255(10) Uani 1 1 d . . . . .
H40A H 1.643159 0.946786 0.018444 0.031 Uiso 1 1 calc R U . . .
H40B H 1.699783 1.004255 0.096085 0.031 Uiso 1 1 calc R U . . .
H40C H 1.648498 1.072313 -0.020346 0.031 Uiso 1 1 calc R U . . .
C49 C 1.2321(5) 0.9538(4) -0.1893(3) 0.0164(8) Uani 1 1 d . . . . .
C54 C 0.6342(8) 1.4257(6) -0.2185(7) 0.059(2) Uani 1 1 d . . . . .
H54A H 0.635589 1.383802 -0.146185 0.071 Uiso 1 1 calc R U . . .
H54B H 0.548283 1.495522 -0.228828 0.071 Uiso 1 1 calc R U . . .
H54C H 0.723833 1.445018 -0.231864 0.071 Uiso 1 1 calc R U . . .
C50 C 1.3720(6) 0.7837(4) -0.2396(5) 0.0345(12) Uani 1 1 d . . . . .
H50A H 1.297957 0.747508 -0.217861 0.041 Uiso 1 1 calc R U . . .
H50B H 1.470238 0.725985 -0.229925 0.041 Uiso 1 1 calc R U . . .
H50C H 1.357121 0.821188 -0.313685 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4998(6) 1.1710(5) -0.6730(4) 0.0352(12) Uani 1 1 d . . . . .
H18A H 0.595197 1.171665 -0.702362 0.042 Uiso 1 1 calc R U . . .
H18B H 0.422669 1.214539 -0.725438 0.042 Uiso 1 1 calc R U . . .
H18C H 0.501201 1.092535 -0.653255 0.042 Uiso 1 1 calc R U . . .
C41 C 1.4446(5) 0.9875(4) 0.1754(3) 0.0206(8) Uani 1 1 d . . . . .
H41A H 1.347905 1.024165 0.203991 0.025 Uiso 1 1 calc R U . . .
H41B H 1.520381 0.969743 0.228259 0.025 Uiso 1 1 calc R U . . .
H41C H 1.446709 0.917319 0.156055 0.025 Uiso 1 1 calc R U . . .
C51 C 0.8743(8) 0.7162(4) -0.1989(4) 0.0383(13) Uani 1 1 d . . . . .
H51A H 0.794286 0.726151 -0.147788 0.046 Uiso 1 1 calc R U . . .
H51B H 0.968669 0.678043 -0.162040 0.046 Uiso 1 1 calc R U . . .
H51C H 0.862952 0.669975 -0.246236 0.046 Uiso 1 1 calc R U . . .
C52 C 0.7438(6) 0.8852(4) -0.3125(3) 0.0217(9) Uani 1 1 d . . . . .
C2 C 1.5459(7) 1.7059(6) 0.4336(5) 0.0391(14) Uani 1 1 d . . . . .
H2 H 1.614444 1.711399 0.373452 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N2 2.305(4) 1_546 ?
Mn N6 2.319(4) 1_545 ?
Mn N3 2.320(4) . ?
Mn N1 2.320(4) 1_556 ?
Mn Cl1 2.4677(16) . ?
Mn Cl2 2.4829(17) . ?
Cl3 C1 1.759(8) . ?
Cl4 C2 1.729(7) . ?
Cl5 C2 1.768(7) . ?
Cl6 C1 1.763(7) . ?
Cl7 C1 1.721(7) . ?
Cl8 C2 1.758(7) . ?
N1 C23 1.342(6) . ?
N1 C22 1.349(6) . ?
N2 C7 1.339(6) . ?
N2 C3 1.343(6) . ?
N3 C25 1.340(6) . ?
N3 C29 1.346(6) . ?
N4 C36 1.472(5) . ?
N4 C35 1.478(6) . ?
N4 C37 1.487(6) . ?
N5 C33 1.452(5) . ?
N5 C32 1.463(5) . ?
N5 C39 1.471(5) . ?
N6 C44 1.339(6) . ?
N6 C45 1.345(6) . ?
N7 C10 1.445(5) . ?
N7 C12 1.463(6) . ?
N7 C17 1.484(5) . ?
N8 C19 1.466(6) . ?
N8 C8 1.476(5) . ?
N8 C14 1.476(5) . ?
O6 C49 1.197(6) . ?
O8 C47 1.191(6) . ?
O1 C15 1.216(5) . ?
C47 O9 1.338(5) . ?
C47 C34 1.535(6) . ?
O3 C53 1.324(6) . ?
O3 C54 1.469(6) . ?
O9 C48 1.448(5) . ?
O7 C38 1.202(5) . ?
C3 C4 1.390(6) . ?
C21 C22 1.391(6) . ?
C21 C20 1.393(6) . ?
C14 C20 1.513(6) . ?
C14 C13 1.569(6) . ?
C31 C38 1.522(6) . ?
C31 C49 1.537(6) . ?
C31 C32 1.554(6) . ?
C31 C36 1.575(6) . ?
O4 C52 1.350(6) . ?
O4 C51 1.444(6) . ?
O5 C49 1.330(6) . ?
O5 C50 1.446(6) . ?
C35 C42 1.518(6) . ?
C35 C34 1.570(6) . ?
C4 C5 1.405(6) . ?
O10 C52 1.198(6) . ?
C36 C27 1.522(6) . ?
C53 O2 1.200(6) . ?
C53 C9 1.525(6) . ?
C27 C28 1.383(6) . ?
C27 C26 1.396(6) . ?
C34 C38 1.527(6) . ?
C34 C33 1.544(6) . ?
C15 C13 1.509(6) . ?
C15 C9 1.521(6) . ?
C26 C25 1.385(6) . ?
C8 C5 1.513(6) . ?
C8 C9 1.558(6) . ?
C45 C46 1.388(6) . ?
C5 C6 1.385(6) . ?
C20 C24 1.396(6) . ?
C24 C23 1.389(6) . ?
C7 C6 1.387(6) . ?
C13 C52 1.526(6) . ?
C13 C12 1.554(6) . ?
C9 C10 1.549(6) . ?
C44 C43 1.392(6) . ?
C17 C18 1.520(6) . ?
C17 C16 1.523(7) . ?
C28 C29 1.394(6) . ?
C42 C43 1.387(6) . ?
C42 C46 1.395(6) . ?
C39 C41 1.525(6) . ?
C39 C40 1.526(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn N6 85.31(14) 1_546 1_545 ?
N2 Mn N3 179.55(19) 1_546 . ?
N6 Mn N3 94.94(14) 1_545 . ?
N2 Mn N1 95.14(14) 1_546 1_556 ?
N6 Mn N1 179.14(17) 1_545 1_556 ?
N3 Mn N1 84.61(14) . 1_556 ?
N2 Mn Cl1 89.59(11) 1_546 . ?
N6 Mn Cl1 89.39(10) 1_545 . ?
N3 Mn Cl1 90.04(11) . . ?
N1 Mn Cl1 91.34(10) 1_556 . ?
N2 Mn Cl2 90.18(11) 1_546 . ?
N6 Mn Cl2 90.36(10) 1_545 . ?
N3 Mn Cl2 90.19(11) . . ?
N1 Mn Cl2 88.91(10) 1_556 . ?
Cl1 Mn Cl2 179.68(5) . . ?
C23 N1 C22 117.5(4) . . ?
C23 N1 Mn 122.9(3) . 1_554 ?
C22 N1 Mn 119.4(3) . 1_554 ?
C7 N2 C3 117.0(4) . . ?
C7 N2 Mn 119.8(3) . 1_564 ?
C3 N2 Mn 121.2(3) . 1_564 ?
C25 N3 C29 117.0(4) . . ?
C25 N3 Mn 120.3(3) . . ?
C29 N3 Mn 120.7(3) . . ?
C36 N4 C35 112.5(3) . . ?
C36 N4 C37 107.9(3) . . ?
C35 N4 C37 107.6(4) . . ?
C33 N5 C32 111.1(3) . . ?
C33 N5 C39 113.6(3) . . ?
C32 N5 C39 115.5(3) . . ?
C44 N6 C45 117.4(4) . . ?
C44 N6 Mn 121.4(3) . 1_565 ?
C45 N6 Mn 121.1(3) . 1_565 ?
C10 N7 C12 110.7(3) . . ?
C10 N7 C17 111.6(3) . . ?
C12 N7 C17 114.8(3) . . ?
C19 N8 C8 108.6(3) . . ?
C19 N8 C14 108.2(4) . . ?
C8 N8 C14 111.9(3) . . ?
O8 C47 O9 123.7(4) . . ?
O8 C47 C34 124.8(4) . . ?
O9 C47 C34 111.4(4) . . ?
C53 O3 C54 113.2(4) . . ?
C47 O9 C48 114.8(3) . . ?
N2 C3 C4 123.6(4) . . ?
Cl7 C1 Cl3 112.5(4) . . ?
Cl7 C1 Cl6 112.0(4) . . ?
Cl3 C1 Cl6 107.1(4) . . ?
C22 C21 C20 119.4(4) . . ?
N8 C14 C20 109.9(3) . . ?
N8 C14 C13 112.0(3) . . ?
C20 C14 C13 110.1(3) . . ?
C38 C31 C49 108.0(3) . . ?
C38 C31 C32 106.1(3) . . ?
C49 C31 C32 113.7(4) . . ?
C38 C31 C36 106.0(3) . . ?
C49 C31 C36 106.1(3) . . ?
C32 C31 C36 116.4(3) . . ?
C52 O4 C51 113.9(4) . . ?
C49 O5 C50 114.8(4) . . ?
N4 C35 C42 109.5(3) . . ?
N4 C35 C34 114.2(4) . . ?
C42 C35 C34 110.6(3) . . ?
C3 C4 C5 118.4(4) . . ?
N5 C32 C31 111.1(3) . . ?
N4 C36 C27 110.9(3) . . ?
N4 C36 C31 111.7(3) . . ?
C27 C36 C31 110.6(3) . . ?
O2 C53 O3 123.7(4) . . ?
O2 C53 C9 123.0(4) . . ?
O3 C53 C9 113.3(4) . . ?
C28 C27 C26 118.0(4) . . ?
C28 C27 C36 123.3(4) . . ?
C26 C27 C36 118.6(4) . . ?
C38 C34 C47 106.7(3) . . ?
C38 C34 C33 104.0(3) . . ?
C47 C34 C33 113.6(3) . . ?
C38 C34 C35 108.6(3) . . ?
C47 C34 C35 108.2(3) . . ?
C33 C34 C35 115.4(3) . . ?
O1 C15 C13 124.9(4) . . ?
O1 C15 C9 124.2(4) . . ?
C13 C15 C9 110.5(3) . . ?
C25 C26 C27 118.4(4) . . ?
N8 C8 C5 110.0(3) . . ?
N8 C8 C9 114.3(3) . . ?
C5 C8 C9 109.9(4) . . ?
N6 C45 C46 123.1(4) . . ?
O7 C38 C31 125.4(4) . . ?
O7 C38 C34 123.7(4) . . ?
C31 C38 C34 110.8(3) . . ?
N3 C25 C26 124.2(4) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 119.8(4) . . ?
C4 C5 C8 122.1(4) . . ?
C21 C20 C24 117.5(4) . . ?
C21 C20 C14 122.1(4) . . ?
C24 C20 C14 120.3(4) . . ?
C23 C24 C20 119.6(4) . . ?
N2 C7 C6 123.7(4) . . ?
C5 C6 C7 119.1(4) . . ?
C15 C13 C52 109.9(4) . . ?
C15 C13 C12 105.2(4) . . ?
C52 C13 C12 108.0(4) . . ?
C15 C13 C14 106.9(3) . . ?
C52 C13 C14 109.0(4) . . ?
C12 C13 C14 117.6(3) . . ?
N1 C23 C24 123.0(4) . . ?
N5 C33 C34 109.4(3) . . ?
C15 C9 C53 108.5(4) . . ?
C15 C9 C10 104.8(4) . . ?
C53 C9 C10 113.2(4) . . ?
C15 C9 C8 108.2(4) . . ?
C53 C9 C8 106.6(4) . . ?
C10 C9 C8 115.3(4) . . ?
N7 C12 C13 111.3(3) . . ?
N6 C44 C43 123.2(4) . . ?
N7 C17 C18 110.7(4) . . ?
N7 C17 C16 114.0(4) . . ?
C18 C17 C16 111.0(4) . . ?
C27 C28 C29 119.7(4) . . ?
N1 C22 C21 122.9(4) . . ?
C43 C42 C46 118.0(4) . . ?
C43 C42 C35 120.0(4) . . ?
C46 C42 C35 122.0(4) . . ?
C45 C46 C42 119.0(4) . . ?
C42 C43 C44 119.1(4) . . ?
N5 C39 C41 110.1(3) . . ?
N5 C39 C40 114.9(4) . . ?
C41 C39 C40 110.6(4) . . ?
N7 C10 C9 110.9(4) . . ?
N3 C29 C28 122.6(4) . . ?
O6 C49 O5 124.6(4) . . ?
O6 C49 C31 123.2(4) . . ?
O5 C49 C31 112.2(4) . . ?
O10 C52 O4 124.1(4) . . ?
O10 C52 C13 124.1(5) . . ?
O4 C52 C13 111.8(4) . . ?
Cl4 C2 Cl8 111.4(4) . . ?
Cl4 C2 Cl5 111.6(4) . . ?
Cl8 C2 Cl5 107.9(4) . . ?

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.090

