# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tricli
_database_code_depnum_ccdc_archive 'CCDC 2295408'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;University of Zurich
Switzerland
;
_audit_update_record             
;
2023-09-17 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C18 H13 Mn N3 O3, C H Cl3'
_chemical_formula_sum            'C19 H14 Br Cl3 Mn N3 O3'
_chemical_formula_weight         573.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.0855(9)
_cell_length_b                   14.7980(11)
_cell_length_c                   16.4672(13)
_cell_angle_alpha                101.388(2)
_cell_angle_beta                 106.123(2)
_cell_angle_gamma                103.595(2)
_cell_volume                     2202.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1660 before and 0.0949 after correction.
The Ratio of minimum to maximum transmission is 0.6387.
The λ/2 correction factor is Not present.
;
_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8427
_reflns_number_total             10957
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10957
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+2.3470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C37(H37), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.52940(3) -0.09289(2) 0.31110(2) 0.01981(8) Uani 1 1 d . . . . .
Br2 Br 0.96746(3) 0.24013(2) 0.26440(2) 0.01663(8) Uani 1 1 d . . . . .
C1 C 0.6830(3) 0.3705(2) 0.23575(18) 0.0165(6) Uani 1 1 d . . . . .
C2 C 0.4139(3) 0.3269(2) 0.21970(19) 0.0172(6) Uani 1 1 d . . . . .
C3 C 0.5285(3) 0.1934(2) 0.1851(2) 0.0178(6) Uani 1 1 d . . . . .
C4 C 0.3266(3) 0.21944(19) 0.34995(18) 0.0138(6) Uani 1 1 d . . . . .
H4 H 0.275634 0.253011 0.317725 0.017 Uiso 1 1 calc R U . . .
C5 C 0.2675(3) 0.1752(2) 0.40311(19) 0.0153(6) Uani 1 1 d . . . . .
H5 H 0.178528 0.178878 0.406864 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3436(3) 0.1246(2) 0.45148(19) 0.0159(6) Uani 1 1 d . . . . .
H6 H 0.307800 0.095913 0.489657 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4726(3) 0.1179(2) 0.44164(18) 0.0147(6) Uani 1 1 d . . . . .
H7 H 0.523392 0.082698 0.471763 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5259(3) 0.16372(19) 0.38670(18) 0.0122(5) Uani 1 1 d . . . . .
C9 C 0.6642(3) 0.1613(2) 0.37076(19) 0.0147(6) Uani 1 1 d . . . . .
H9A H 0.729485 0.149827 0.420487 0.018 Uiso 1 1 calc R U . . .
H9B H 0.644455 0.109500 0.318477 0.018 Uiso 1 1 calc R U . . .
C10 C 0.8074(3) 0.3307(2) 0.44279(18) 0.0132(6) Uani 1 1 d . . . . .
C11 C 0.9285(3) 0.3283(2) 0.5050(2) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.966232 0.277220 0.494703 0.020 Uiso 1 1 calc R U . . .
C12 C 0.9958(3) 0.4036(2) 0.58466(19) 0.0195(6) Uani 1 1 d . . . . .
H12 H 1.077664 0.401635 0.626789 0.023 Uiso 1 1 calc R U . . .
C13 C 0.9413(3) 0.4798(2) 0.6006(2) 0.0188(6) Uani 1 1 d . . . . .
H13 H 0.985956 0.528484 0.653621 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8180(3) 0.4845(2) 0.53684(19) 0.0154(6) Uani 1 1 d . . . . .
C15 C 0.7511(3) 0.4086(2) 0.45779(18) 0.0129(6) Uani 1 1 d . . . . .
C16 C 0.5822(3) 0.4833(2) 0.4027(2) 0.0171(6) Uani 1 1 d . . . . .
H16 H 0.501803 0.483488 0.358317 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6439(3) 0.5622(2) 0.4792(2) 0.0210(7) Uani 1 1 d . . . . .
H17 H 0.605424 0.613544 0.484165 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7607(3) 0.5631(2) 0.5463(2) 0.0191(6) Uani 1 1 d . . . . .
H18 H 0.801880 0.614608 0.597387 0.023 Uiso 1 1 calc R U . . .
C19 C 1.1626(3) 0.1877(2) 0.63539(18) 0.0151(6) Uani 1 1 d . . . . .
C20 C 0.8965(3) 0.1262(2) 0.6189(2) 0.0183(6) Uani 1 1 d . . . . .
C21 C 1.0473(3) 0.0090(2) 0.61761(19) 0.0155(6) Uani 1 1 d . . . . .
C22 C 0.8249(3) 0.0478(2) 0.76705(18) 0.0141(6) Uani 1 1 d . . . . .
H22 H 0.769441 0.075689 0.730484 0.017 Uiso 1 1 calc R U . . .
C23 C 0.7657(3) 0.0014(2) 0.81918(19) 0.0166(6) Uani 1 1 d . . . . .
H23 H 0.671909 -0.001830 0.817987 0.020 Uiso 1 1 calc R U . . .
C24 C 0.8478(3) -0.0405(2) 0.87354(19) 0.0170(6) Uani 1 1 d . . . . .
H24 H 0.809028 -0.073544 0.908319 0.020 Uiso 1 1 calc R U . . .
C25 C 0.9880(3) -0.0326(2) 0.87543(19) 0.0160(6) Uani 1 1 d . . . . .
H25 H 1.045427 -0.059082 0.912401 0.019 Uiso 1 1 calc R U . . .
C26 C 1.0419(3) 0.01531(19) 0.82153(18) 0.0131(6) Uani 1 1 d . . . . .
C27 C 1.1904(3) 0.0249(2) 0.8165(2) 0.0158(6) Uani 1 1 d . . . . .
H27A H 1.257549 0.030613 0.873688 0.019 Uiso 1 1 calc R U . . .
H27B H 1.188284 -0.032126 0.774677 0.019 Uiso 1 1 calc R U . . .
C28 C 1.3005(3) 0.2012(2) 0.85992(18) 0.0137(6) Uani 1 1 d . . . . .
C29 C 1.4268(3) 0.2201(2) 0.9279(2) 0.0207(6) Uani 1 1 d . . . . .
H29 H 1.477138 0.174928 0.929601 0.025 Uiso 1 1 calc R U . . .
C30 C 1.4809(4) 0.3085(2) 0.9958(2) 0.0263(7) Uani 1 1 d . . . . .
H30 H 1.566759 0.320941 1.041957 0.032 Uiso 1 1 calc R U . . .
C31 C 1.4088(4) 0.3754(2) 0.9942(2) 0.0247(7) Uani 1 1 d . . . . .
H31 H 1.444870 0.432578 1.039887 0.030 Uiso 1 1 calc R U . . .
C32 C 1.2797(3) 0.3591(2) 0.9241(2) 0.0192(6) Uani 1 1 d . . . . .
C33 C 1.2257(3) 0.2708(2) 0.85630(18) 0.0142(6) Uani 1 1 d . . . . .
C34 C 1.2007(4) 0.4260(2) 0.9157(2) 0.0251(7) Uani 1 1 d . . . . .
H34 H 1.233031 0.485644 0.957975 0.030 Uiso 1 1 calc R U . . .
C35 C 1.0768(4) 0.4027(2) 0.8452(2) 0.0253(7) Uani 1 1 d . . . . .
H35 H 1.023406 0.445846 0.839490 0.030 Uiso 1 1 calc R U . . .
C36 C 1.0305(3) 0.3130(2) 0.7812(2) 0.0189(6) Uani 1 1 d . . . . .
H36 H 0.945547 0.298038 0.733739 0.023 Uiso 1 1 calc R U . . .
C37 C -0.0381(4) 0.2613(2) 0.0576(2) 0.0227(7) Uani 1 1 d . . . . .
H37 H 0.002352 0.258844 0.118229 0.027 Uiso 1 1 calc R U . . .
C38 C 0.5933(4) 0.3463(2) 0.7602(2) 0.0244(7) Uani 1 1 d . . . . .
H38 H 0.539432 0.277438 0.732214 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05362(9) 0.20875(5) -0.00627(5) 0.02423(17) Uani 1 1 d . . . . .
Cl2 Cl -0.22314(10) 0.19430(8) 0.01545(7) 0.0447(2) Uani 1 1 d . . . . .
Cl3 Cl -0.01128(13) 0.38333(7) 0.05775(6) 0.0430(3) Uani 1 1 d . . . . .
Cl4 Cl 0.67917(11) 0.39057(7) 0.68969(6) 0.0375(2) Uani 1 1 d . . . . .
Cl5 Cl 0.46911(9) 0.40887(6) 0.77742(6) 0.02721(18) Uani 1 1 d . . . . .
Cl6 Cl 0.72268(10) 0.35775(7) 0.86130(6) 0.0362(2) Uani 1 1 d . . . . .
Mn1 Mn 0.56837(5) 0.29501(3) 0.27975(3) 0.01187(10) Uani 1 1 d . . . . .
Mn2 Mn 1.06208(5) 0.12127(3) 0.69305(3) 0.01138(10) Uani 1 1 d . . . . .
N1 N 0.4554(2) 0.21632(16) 0.34241(15) 0.0116(5) Uani 1 1 d . . . . .
N2 N 0.7314(3) 0.25643(16) 0.35887(15) 0.0125(5) Uani 1 1 d . . . . .
H2 H 0.795(4) 0.249(2) 0.333(2) 0.022(9) Uiso 1 1 d . . . . .
N3 N 0.6331(3) 0.40867(16) 0.39090(15) 0.0128(5) Uani 1 1 d . . . . .
N4 N 0.9609(2) 0.05429(16) 0.76711(15) 0.0122(5) Uani 1 1 d . . . . .
N5 N 1.2388(3) 0.11274(17) 0.78797(15) 0.0123(5) Uani 1 1 d . . . . .
H5A H 1.304(4) 0.106(3) 0.765(2) 0.024(9) Uiso 1 1 d . . . . .
N6 N 1.1021(3) 0.24876(17) 0.78532(16) 0.0144(5) Uani 1 1 d . . . . .
O1 O 0.7502(2) 0.41918(16) 0.20645(14) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.3162(2) 0.34587(17) 0.18135(15) 0.0276(5) Uani 1 1 d . . . . .
O3 O 0.5041(3) 0.13185(16) 0.12308(14) 0.0267(5) Uani 1 1 d . . . . .
O4 O 1.2166(2) 0.23075(15) 0.59674(14) 0.0207(5) Uani 1 1 d . . . . .
O5 O 0.7914(2) 0.12899(18) 0.57072(15) 0.0281(5) Uani 1 1 d . . . . .
O6 O 1.0397(2) -0.06036(14) 0.56792(13) 0.0197(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Mn1 1.813(3) . ?
C1 O1 1.141(4) . ?
C2 Mn1 1.817(3) . ?
C2 O2 1.142(4) . ?
C3 Mn1 1.816(3) . ?
C3 O3 1.148(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(4) . ?
C4 N1 1.350(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 C9 1.496(4) . ?
C8 N1 1.356(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N2 1.488(3) . ?
C10 C11 1.372(4) . ?
C10 C15 1.408(4) . ?
C10 N2 1.457(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.413(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(4) . ?
C14 C15 1.411(4) . ?
C14 C18 1.417(4) . ?
C15 N3 1.379(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.407(4) . ?
C16 N3 1.326(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(4) . ?
C18 H18 0.9300 . ?
C19 Mn2 1.825(3) . ?
C19 O4 1.139(4) . ?
C20 Mn2 1.802(3) . ?
C20 O5 1.149(4) . ?
C21 Mn2 1.814(3) . ?
C21 O6 1.151(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C22 N4 1.352(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 C27 1.497(4) . ?
C26 N4 1.350(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 N5 1.489(4) . ?
C28 C29 1.368(4) . ?
C28 C33 1.413(4) . ?
C28 N5 1.449(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.417(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.360(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.412(5) . ?
C32 C33 1.416(4) . ?
C32 C34 1.413(4) . ?
C33 N6 1.370(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.365(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(4) . ?
C36 H36 0.9300 . ?
C36 N6 1.322(4) . ?
C37 H37 0.9800 . ?
C37 Cl1 1.766(3) . ?
C37 Cl2 1.757(3) . ?
C37 Cl3 1.762(3) . ?
C38 H38 0.9800 . ?
C38 Cl4 1.766(3) . ?
C38 Cl5 1.774(3) . ?
C38 Cl6 1.755(3) . ?
Mn1 N1 2.055(2) . ?
Mn1 N2 2.067(2) . ?
Mn1 N3 2.052(2) . ?
Mn2 N4 2.051(2) . ?
Mn2 N5 2.067(2) . ?
Mn2 N6 2.050(2) . ?
N2 H2 0.88(4) . ?
N5 H5A 0.85(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 Mn1 177.1(3) . . ?
O2 C2 Mn1 179.2(3) . . ?
O3 C3 Mn1 177.1(3) . . ?
C5 C4 H4 118.6 . . ?
N1 C4 H4 118.6 . . ?
N1 C4 C5 122.8(2) . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.5(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 124.2(2) . . ?
N1 C8 C7 121.8(3) . . ?
N1 C8 C9 114.0(2) . . ?
C8 C9 H9A 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N2 C9 C8 108.0(2) . . ?
N2 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C11 C10 C15 120.2(3) . . ?
C11 C10 N2 123.5(3) . . ?
C15 C10 N2 116.3(2) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C18 123.7(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C18 117.9(3) . . ?
C10 C15 C14 120.5(3) . . ?
N3 C15 C10 117.1(2) . . ?
N3 C15 C14 122.3(3) . . ?
C17 C16 H16 118.4 . . ?
N3 C16 H16 118.4 . . ?
N3 C16 C17 123.2(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C14 C18 H18 120.5 . . ?
C17 C18 C14 119.1(3) . . ?
C17 C18 H18 120.5 . . ?
O4 C19 Mn2 175.2(2) . . ?
O5 C20 Mn2 179.2(3) . . ?
O6 C21 Mn2 177.6(3) . . ?
C23 C22 H22 118.9 . . ?
N4 C22 H22 118.9 . . ?
N4 C22 C23 122.3(3) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 123.3(2) . . ?
N4 C26 C25 121.7(3) . . ?
N4 C26 C27 115.0(2) . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N5 C27 C26 108.9(2) . . ?
N5 C27 H27A 109.9 . . ?
N5 C27 H27B 109.9 . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 N5 123.2(3) . . ?
C33 C28 N5 116.8(2) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 118.5(3) . . ?
C31 C32 C34 124.5(3) . . ?
C34 C32 C33 117.1(3) . . ?
C28 C33 C32 120.0(3) . . ?
N6 C33 C28 117.3(2) . . ?
N6 C33 C32 122.7(3) . . ?
C32 C34 H34 120.2 . . ?
C35 C34 C32 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(3) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 118.5 . . ?
N6 C36 C35 123.1(3) . . ?
N6 C36 H36 118.5 . . ?
Cl1 C37 H37 108.7 . . ?
Cl2 C37 H37 108.7 . . ?
Cl2 C37 Cl1 109.42(17) . . ?
Cl2 C37 Cl3 111.59(17) . . ?
Cl3 C37 H37 108.7 . . ?
Cl3 C37 Cl1 109.66(18) . . ?
Cl4 C38 H38 108.5 . . ?
Cl4 C38 Cl5 110.53(17) . . ?
Cl5 C38 H38 108.5 . . ?
Cl6 C38 H38 108.5 . . ?
Cl6 C38 Cl4 110.44(19) . . ?
Cl6 C38 Cl5 110.24(18) . . ?
C1 Mn1 C2 89.77(13) . . ?
C1 Mn1 C3 89.17(13) . . ?
C1 Mn1 N1 173.93(11) . . ?
C1 Mn1 N2 96.35(11) . . ?
C1 Mn1 N3 89.08(11) . . ?
C2 Mn1 N1 94.38(11) . . ?
C2 Mn1 N2 173.08(12) . . ?
C2 Mn1 N3 95.56(11) . . ?
C3 Mn1 C2 89.67(13) . . ?
C3 Mn1 N1 95.27(11) . . ?
C3 Mn1 N2 93.63(11) . . ?
C3 Mn1 N3 174.48(12) . . ?
N1 Mn1 N2 79.27(9) . . ?
N3 Mn1 N1 86.12(9) . . ?
N3 Mn1 N2 81.36(9) . . ?
C19 Mn2 N4 175.40(11) . . ?
C19 Mn2 N5 97.33(11) . . ?
C19 Mn2 N6 89.75(11) . . ?
C20 Mn2 C19 88.91(13) . . ?
C20 Mn2 C21 90.26(13) . . ?
C20 Mn2 N4 94.13(11) . . ?
C20 Mn2 N5 173.33(12) . . ?
C20 Mn2 N6 95.95(12) . . ?
C21 Mn2 C19 88.88(13) . . ?
C21 Mn2 N4 94.55(11) . . ?
C21 Mn2 N5 92.21(11) . . ?
C21 Mn2 N6 173.62(11) . . ?
N4 Mn2 N5 79.50(9) . . ?
N6 Mn2 N4 86.51(9) . . ?
N6 Mn2 N5 81.78(9) . . ?
C4 N1 C8 118.2(2) . . ?
C4 N1 Mn1 126.30(18) . . ?
C8 N1 Mn1 115.23(18) . . ?
C9 N2 Mn1 107.76(17) . . ?
C9 N2 H2 108(2) . . ?
C10 N2 C9 111.9(2) . . ?
C10 N2 Mn1 110.93(17) . . ?
C10 N2 H2 108(2) . . ?
Mn1 N2 H2 110(2) . . ?
C15 N3 Mn1 113.98(18) . . ?
C16 N3 C15 117.8(2) . . ?
C16 N3 Mn1 128.0(2) . . ?
C22 N4 Mn2 126.24(18) . . ?
C26 N4 C22 118.7(2) . . ?
C26 N4 Mn2 115.07(19) . . ?
C27 N5 Mn2 107.97(17) . . ?
C27 N5 H5A 108(2) . . ?
C28 N5 C27 113.1(2) . . ?
C28 N5 Mn2 110.20(17) . . ?
C28 N5 H5A 108(2) . . ?
Mn2 N5 H5A 109(2) . . ?
C33 N6 Mn2 113.51(18) . . ?
C36 N6 C33 118.0(3) . . ?
C36 N6 Mn2 128.3(2) . . ?

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
C4 C5 C6 C7 -2.3(4) . . . . ?
C5 C4 N1 C8 2.8(4) . . . . ?
C5 C4 N1 Mn1 -170.6(2) . . . . ?
C5 C6 C7 C8 2.1(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C8 N1 0.6(4) . . . . ?
C7 C8 C9 N2 -145.4(3) . . . . ?
C7 C8 N1 C4 -3.0(4) . . . . ?
C7 C8 N1 Mn1 171.0(2) . . . . ?
C8 C9 N2 C10 79.5(3) . . . . ?
C8 C9 N2 Mn1 -42.7(2) . . . . ?
C9 C8 N1 C4 177.4(2) . . . . ?
C9 C8 N1 Mn1 -8.5(3) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C10 C15 N3 C16 -177.6(3) . . . . ?
C10 C15 N3 Mn1 -2.1(3) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C11 C10 C15 N3 177.1(3) . . . . ?
C11 C10 N2 C9 65.5(3) . . . . ?
C11 C10 N2 Mn1 -174.1(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C12 C13 C14 C18 -176.3(3) . . . . ?
C13 C14 C15 C10 -0.7(4) . . . . ?
C13 C14 C15 N3 -178.0(3) . . . . ?
C13 C14 C18 C17 177.6(3) . . . . ?
C14 C15 N3 C16 -0.2(4) . . . . ?
C14 C15 N3 Mn1 175.2(2) . . . . ?
C15 C10 C11 C12 0.7(4) . . . . ?
C15 C10 N2 C9 -115.3(3) . . . . ?
C15 C10 N2 Mn1 5.1(3) . . . . ?
C15 C14 C18 C17 0.1(4) . . . . ?
C16 C17 C18 C14 0.6(5) . . . . ?
C17 C16 N3 C15 0.9(4) . . . . ?
C17 C16 N3 Mn1 -173.8(2) . . . . ?
C18 C14 C15 C10 177.0(3) . . . . ?
C18 C14 C15 N3 -0.3(4) . . . . ?
C22 C23 C24 C25 1.5(4) . . . . ?
C23 C22 N4 C26 -1.2(4) . . . . ?
C23 C22 N4 Mn2 -179.9(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 -177.9(3) . . . . ?
C24 C25 C26 N4 -0.1(4) . . . . ?
C25 C26 C27 N5 -154.5(3) . . . . ?
C25 C26 N4 C22 1.4(4) . . . . ?
C25 C26 N4 Mn2 -179.8(2) . . . . ?
C26 C27 N5 C28 83.0(3) . . . . ?
C26 C27 N5 Mn2 -39.1(3) . . . . ?
C27 C26 N4 C22 179.4(2) . . . . ?
C27 C26 N4 Mn2 -1.8(3) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C28 C33 N6 C36 179.7(3) . . . . ?
C28 C33 N6 Mn2 -4.9(3) . . . . ?
C29 C28 C33 C32 -1.5(4) . . . . ?
C29 C28 C33 N6 178.2(3) . . . . ?
C29 C28 N5 C27 65.7(4) . . . . ?
C29 C28 N5 Mn2 -173.4(2) . . . . ?
C29 C30 C31 C32 -1.2(5) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C30 C31 C32 C34 -177.7(3) . . . . ?
C31 C32 C33 C28 0.2(4) . . . . ?
C31 C32 C33 N6 -179.5(3) . . . . ?
C31 C32 C34 C35 -179.9(3) . . . . ?
C32 C33 N6 C36 -0.6(4) . . . . ?
C32 C33 N6 Mn2 174.8(2) . . . . ?
C32 C34 C35 C36 -0.9(5) . . . . ?
C33 C28 C29 C30 1.5(4) . . . . ?
C33 C28 N5 C27 -116.0(3) . . . . ?
C33 C28 N5 Mn2 4.9(3) . . . . ?
C33 C32 C34 C35 1.3(4) . . . . ?
C34 C32 C33 C28 179.1(3) . . . . ?
C34 C32 C33 N6 -0.6(4) . . . . ?
C34 C35 C36 N6 -0.4(5) . . . . ?
C35 C36 N6 C33 1.1(4) . . . . ?
C35 C36 N6 Mn2 -173.5(2) . . . . ?
N1 C4 C5 C6 -0.1(4) . . . . ?
N1 C8 C9 N2 34.1(3) . . . . ?
N2 C10 C11 C12 179.9(3) . . . . ?
N2 C10 C15 C14 -179.5(2) . . . . ?
N2 C10 C15 N3 -2.1(4) . . . . ?
N3 C16 C17 C18 -1.1(5) . . . . ?
N4 C22 C23 C24 -0.2(4) . . . . ?
N4 C26 C27 N5 27.6(3) . . . . ?
N5 C28 C29 C30 179.7(3) . . . . ?
N5 C28 C33 C32 -179.8(2) . . . . ?
N5 C28 C33 N6 -0.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
