# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_IPM303
_database_code_depnum_ccdc_archive 'CCDC 1922524'
loop_
_audit_author_name
_audit_author_address
'Aamod Desai'
;IISER Pune
India
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H21 Cl3 In N7'
_chemical_formula_weight         664.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.037(3)
_cell_length_b                   18.466(5)
_cell_length_c                   16.103(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.790(10)
_cell_angle_gamma                90
_cell_volume                     3546.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5937
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      20.79

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro-focus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57173
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.1172
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.266
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7252
_reflns_number_gt                5172
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+106.1279P] 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         7252
_refine_ls_number_parameters     343
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1410
_refine_ls_wR_factor_ref         0.3030
_refine_ls_wR_factor_gt          0.2718
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_restrained_S_all      1.261
_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
In1 In 0.34345(9) 0.55062(6) 0.65538(6) 0.0397(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5085(3) 0.5830(2) 0.5847(2) 0.0493(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4466(3) 0.5643(2) 0.7997(2) 0.0469(9) Uani 1 1 d . . . . .
Cl1 Cl 0.1649(4) 0.5294(3) 0.7130(3) 0.0600(11) Uani 1 1 d . . . . .
N4 N 0.0887(11) 0.8182(6) -0.1238(8) 0.046(3) Uani 1 1 d . . . . .
N6 N 0.2056(11) 0.2857(6) -0.1283(8) 0.045(3) Uani 1 1 d . . . . .
N3 N 0.1798(11) 0.5518(7) 0.0424(7) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.1109(11) 0.9316(6) -0.1571(7) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.2481(11) 0.5316(8) 0.5281(8) 0.051(3) Uani 1 1 d . . . . .
N7 N 0.1976(10) 0.1689(7) -0.1550(8) 0.044(3) Uani 1 1 d . . . . .
N2 N 0.1955(12) 0.5265(8) 0.3911(8) 0.057(4) Uani 1 1 d . . . . .
C4 C 0.1896(12) 0.5339(8) 0.3012(7) 0.036(3) Uani 1 1 d . . . . .
C19 C 0.1557(11) 0.6164(7) -0.0001(8) 0.035(3) Uani 1 1 d . U . . .
C16 C 0.1893(12) 0.2203(7) -0.0970(9) 0.041(3) Uani 1 1 d . . . . .
H16 H 0.174413 0.211489 -0.042741 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1176(13) 0.6195(7) -0.0860(9) 0.043(4) Uani 1 1 d . . . . .
H24 H 0.106751 0.576993 -0.117036 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1382(13) 0.4237(8) 0.0255(10) 0.046(4) Uani 1 1 d . . . . .
H11 H 0.098952 0.426234 0.071356 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1819(12) 0.5477(8) 0.1313(8) 0.042(3) Uani 1 1 d . . . . .
C10 C 0.1912(12) 0.4857(8) 0.0000(8) 0.038(3) Uani 1 1 d . . . . .
C8 C 0.2799(14) 0.5215(9) 0.1798(9) 0.050(4) Uani 1 1 d . . . . .
H8 H 0.342419 0.509114 0.154667 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2504(13) 0.4794(8) -0.0681(9) 0.046(4) Uani 1 1 d . . . . .
H15 H 0.288509 0.519522 -0.084928 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1093(13) 0.7505(7) -0.0809(9) 0.041(3) Uani 1 1 d . . . . .
C21 C 0.1461(15) 0.7486(8) 0.0039(11) 0.056(4) Uani 1 1 d . . . . .
H21 H 0.155370 0.791468 0.034357 0.067 Uiso 1 1 calc R U . . .
C6 C 0.0893(13) 0.5654(8) 0.1700(9) 0.045(4) Uani 1 1 d . . . . .
H6 H 0.023460 0.580003 0.137344 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1434(12) 0.3585(9) -0.0163(10) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.106157 0.317986 0.000343 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2724(14) 0.5443(9) 0.4534(9) 0.050(4) Uani 1 1 d . . . . .
H3 H 0.340327 0.564882 0.444547 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0927(13) 0.5619(8) 0.2540(9) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.032399 0.577533 0.279783 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0380(14) 0.8975(9) -0.2204(10) 0.053(4) Uani 1 1 d . . . . .
H26 H 0.006930 0.918499 -0.270662 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2813(13) 0.5147(9) 0.2640(10) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.344999 0.496761 0.296677 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0961(12) 0.6859(8) -0.1246(9) 0.042(3) Uani 1 1 d . . . . .
H23 H 0.072027 0.687145 -0.181968 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2539(15) 0.4143(8) -0.1118(9) 0.048(4) Uani 1 1 d . . . . .
H14 H 0.289302 0.411762 -0.159606 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2042(12) 0.3540(7) -0.0830(8) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.1688(13) 0.6840(8) 0.0431(9) 0.046(4) Uani 1 1 d . . . . .
H20 H 0.193819 0.683883 0.100290 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2234(16) 0.2070(9) -0.2249(10) 0.061(5) Uani 1 1 d . . . . .
H18 H 0.236024 0.185492 -0.275036 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2274(16) 0.2776(10) -0.2106(11) 0.062(5) Uani 1 1 d . . . . .
H17 H 0.241851 0.314010 -0.247574 0.075 Uiso 1 1 calc R U . . .
C1 C 0.1469(17) 0.4943(14) 0.5112(11) 0.091(8) Uani 1 1 d . . . . .
H1 H 0.108917 0.474167 0.552172 0.109 Uiso 1 1 calc R U . . .
C25 C 0.1414(16) 0.8812(8) -0.1050(10) 0.054(4) Uani 1 1 d . . . . .
H25 H 0.195204 0.887501 -0.058308 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1100(18) 0.4906(15) 0.4269(13) 0.093(8) Uani 1 1 d . . . . .
H2 H 0.044583 0.469663 0.399936 0.111 Uiso 1 1 calc R U . . .
C27 C 0.0208(15) 0.8298(9) -0.1963(12) 0.064(5) Uani 1 1 d . . . . .
H27 H -0.028910 0.796565 -0.224336 0.077 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N1 2.236(13) . ?
In1 N7 2.240(13) 2 ?
In1 N5 2.265(12) 2_545 ?
In1 Cl1 2.485(4) . ?
In1 Cl3 2.492(4) . ?
In1 Cl2 2.494(4) . ?
N4 C27 1.35(2) . ?
N4 C25 1.340(19) . ?
N4 C22 1.433(17) . ?
N6 C16 1.334(18) . ?
N6 C17 1.39(2) . ?
N6 C13 1.457(17) . ?
N3 C19 1.386(18) . ?
N3 C10 1.415(18) . ?
N3 C7 1.431(17) . ?
N5 C25 1.273(18) . ?
N5 C26 1.401(19) . ?
N1 C3 1.298(18) . ?
N1 C1 1.39(2) . ?
N7 C16 1.344(18) . ?
N7 C18 1.40(2) . ?
N2 C3 1.311(19) . ?
N2 C2 1.41(2) . ?
N2 C4 1.446(17) . ?
C4 C9 1.37(2) . ?
C4 C5 1.402(19) . ?
C19 C24 1.397(19) . ?
C19 C20 1.43(2) . ?
C16 H16 0.9300 . ?
C24 C23 1.384(19) . ?
C24 H24 0.9300 . ?
C11 C12 1.39(2) . ?
C11 C10 1.398(19) . ?
C11 H11 0.9300 . ?
C7 C8 1.41(2) . ?
C7 C6 1.39(2) . ?
C10 C15 1.393(19) . ?
C8 C9 1.36(2) . ?
C8 H8 0.9300 . ?
C15 C14 1.40(2) . ?
C15 H15 0.9300 . ?
C22 C21 1.38(2) . ?
C22 C23 1.384(19) . ?
C21 C20 1.36(2) . ?
C21 H21 0.9300 . ?
C6 C5 1.348(19) . ?
C6 H6 0.9300 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9300 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C26 C27 1.33(2) . ?
C26 H26 0.9300 . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
C14 C13 1.38(2) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C18 C17 1.32(2) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C1 C2 1.37(3) . ?
C1 H1 0.9300 . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In1 N7 93.7(5) . 2 ?
N1 In1 N5 87.3(5) . 2_545 ?
N7 In1 N5 178.7(5) 2 2_545 ?
N1 In1 Cl1 87.4(3) . . ?
N7 In1 Cl1 87.3(3) 2 . ?
N5 In1 Cl1 93.6(4) 2_545 . ?
N1 In1 Cl3 87.8(3) . . ?
N7 In1 Cl3 87.4(3) 2 . ?
N5 In1 Cl3 91.8(3) 2_545 . ?
Cl1 In1 Cl3 172.61(15) . . ?
N1 In1 Cl2 176.5(4) . . ?
N7 In1 Cl2 89.2(3) 2 . ?
N5 In1 Cl2 89.9(3) 2_545 . ?
Cl1 In1 Cl2 90.83(14) . . ?
Cl3 In1 Cl2 94.23(13) . . ?
C27 N4 C25 105.8(13) . . ?
C27 N4 C22 126.9(13) . . ?
C25 N4 C22 127.0(13) . . ?
C16 N6 C17 108.5(13) . . ?
C16 N6 C13 125.6(13) . . ?
C17 N6 C13 125.9(13) . . ?
C19 N3 C10 122.1(11) . . ?
C19 N3 C7 120.9(12) . . ?
C10 N3 C7 116.6(12) . . ?
C25 N5 C26 104.3(13) . . ?
C25 N5 In1 130.8(11) . 2 ?
C26 N5 In1 124.9(10) . 2 ?
C3 N1 C1 102.0(14) . . ?
C3 N1 In1 132.0(11) . . ?
C1 N1 In1 125.7(11) . . ?
C16 N7 C18 104.5(13) . . ?
C16 N7 In1 130.8(10) . 2_545 ?
C18 N7 In1 124.1(10) . 2_545 ?
C3 N2 C2 106.5(14) . . ?
C3 N2 C4 132.5(13) . . ?
C2 N2 C4 120.9(14) . . ?
C9 C4 C5 121.2(12) . . ?
C9 C4 N2 118.6(13) . . ?
C5 C4 N2 120.2(13) . . ?
N3 C19 C24 122.9(12) . . ?
N3 C19 C20 120.6(12) . . ?
C24 C19 C20 116.5(12) . . ?
N6 C16 N7 110.4(14) . . ?
N6 C16 H16 124.8 . . ?
N7 C16 H16 124.8 . . ?
C23 C24 C19 119.8(13) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C12 C11 C10 121.1(15) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C8 C7 C6 119.7(13) . . ?
C8 C7 N3 118.2(13) . . ?
C6 C7 N3 122.1(13) . . ?
C15 C10 N3 123.0(13) . . ?
C15 C10 C11 117.8(14) . . ?
N3 C10 C11 119.2(12) . . ?
C9 C8 C7 118.7(15) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C10 C15 C14 121.4(14) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C21 C22 N4 120.8(13) . . ?
C21 C22 C23 118.7(13) . . ?
N4 C22 C23 120.4(13) . . ?
C20 C21 C22 120.0(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C5 C6 C7 121.5(14) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C11 C12 C13 119.6(15) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N1 C3 N2 116.1(15) . . ?
N1 C3 H3 122.0 . . ?
N2 C3 H3 122.0 . . ?
C6 C5 C4 118.2(14) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C27 C26 N5 108.5(15) . . ?
C27 C26 H26 125.8 . . ?
N5 C26 H26 125.8 . . ?
C8 C9 C4 120.6(15) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C24 C23 C22 122.3(13) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C13 C14 C15 118.9(14) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C12 C13 C14 121.0(13) . . ?
C12 C13 N6 119.0(13) . . ?
C14 C13 N6 119.7(13) . . ?
C21 C20 C19 122.6(13) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C17 C18 N7 111.2(15) . . ?
C17 C18 H18 124.4 . . ?
N7 C18 H18 124.4 . . ?
C18 C17 N6 105.4(16) . . ?
C18 C17 H17 127.3 . . ?
N6 C17 H17 127.3 . . ?
C2 C1 N1 112.1(17) . . ?
C2 C1 H1 124.0 . . ?
N1 C1 H1 124.0 . . ?
N5 C25 N4 113.6(15) . . ?
N5 C25 H25 123.2 . . ?
N4 C25 H25 123.2 . . ?
C1 C2 N2 103.0(17) . . ?
C1 C2 H2 128.5 . . ?
N2 C2 H2 128.5 . . ?
C26 C27 N4 107.5(16) . . ?
C26 C27 H27 126.3 . . ?
N4 C27 H27 126.3 . . ?

_refine_diff_density_max         1.172
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.205



####################################################################### 
# 
# 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_IPM304
_database_code_depnum_ccdc_archive 'CCDC 1922527'
loop_
_audit_author_name
_audit_author_address
'Aamod Desai'
;IISER Pune
India
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 Cl4 Mn2 N14'
_chemical_formula_weight         1138.69

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

_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                   15.848(9)
_cell_length_b                   16.338(9)
_cell_length_c                   16.560(10)
_cell_angle_alpha                86.911(17)
_cell_angle_beta                 66.305(16)
_cell_angle_gamma                82.791(17)
_cell_volume                     3895(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9644
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      23.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_F_000             1164
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.497
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0106
_exptl_absorpt_correction_T_max  0.0258
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Micro-focus X-ray source'
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104477
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.305
_diffrn_reflns_theta_max         26.027
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             13730
_reflns_number_gt                8853
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+31.5000P] 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         13730
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1597
_refine_ls_R_factor_gt           0.1194
_refine_ls_wR_factor_ref         0.3372
_refine_ls_wR_factor_gt          0.3149
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.83478(8) 0.14056(8) 0.24400(8) 0.0387(3) Uani 1 1 d . . . . .
Mn2 Mn -0.23498(8) 0.36581(8) 1.20287(8) 0.0402(3) Uani 1 1 d . . . . .
Cl4 Cl -0.19682(15) 0.50049(14) 1.23213(15) 0.0521(6) Uani 1 1 d . . . . .
Cl1 Cl 0.7975(2) 0.0131(2) 0.20080(17) 0.0891(11) Uani 1 1 d . . . . .
Cl3 Cl -0.1406(2) 0.28524(18) 1.28057(19) 0.0722(7) Uani 1 1 d . . . . .
Cl2 Cl 0.7339(2) 0.2203(2) 0.1752(2) 0.0918(10) Uani 1 1 d . . . . .
N2 N 1.0948(4) 0.1691(4) 0.0145(4) 0.0415(16) Uani 1 1 d . . . . .
N4 N 1.5471(4) 0.3700(4) -0.5290(4) 0.0368(15) Uani 1 1 d . . . . .
N6 N 1.6276(4) 0.4168(4) 0.0229(4) 0.0379(15) Uani 1 1 d . . . . .
N5 N 1.6360(5) 0.3712(4) -0.6718(4) 0.0406(16) Uani 1 1 d . . . . .
N7 N 1.6909(5) 0.4173(5) 0.1187(4) 0.0421(17) Uani 1 1 d . . . . .
N13 N -0.0067(4) 0.3255(4) 0.9382(4) 0.0405(16) Uani 1 1 d . . . . .
N9 N 0.5705(4) 0.1387(4) 0.4709(4) 0.0401(16) Uani 1 1 d . . . . .
N1 N 0.9569(5) 0.1463(4) 0.1172(4) 0.0448(17) Uani 1 1 d . . . . .
N11 N 0.0168(5) 0.0795(4) 0.3836(4) 0.0436(17) Uani 1 1 d . . . . .
N8 N 0.7161(5) 0.1393(4) 0.3741(4) 0.0430(17) Uani 1 1 d . . . . .
N3 N 1.4324(4) 0.3070(4) -0.1642(4) 0.0409(16) Uani 1 1 d . . . . .
N14 N -0.1089(5) 0.3521(5) 1.0764(5) 0.0490(18) Uani 1 1 d . . . . .
C10 C 1.4612(5) 0.3219(5) -0.2565(5) 0.0392(18) Uani 1 1 d . . . . .
N12 N -0.0665(5) 0.0914(5) 0.3040(5) 0.0485(18) Uani 1 1 d . . . . .
N10 N 0.1809(4) 0.1745(5) 0.6055(5) 0.0497(19) Uani 1 1 d . . . . .
C1 C 1.0307(6) 0.1844(5) 0.0993(6) 0.045(2) Uani 1 1 d . . . . .
H1 H 1.038577 0.217582 0.139016 0.054 Uiso 1 1 calc R U . . .
C13 C 1.5185(6) 0.3541(5) -0.4371(5) 0.0405(19) Uani 1 1 d . . . . .
C34 C 0.4716(5) 0.1454(6) 0.5058(5) 0.042(2) Uani 1 1 d . . . . .
C16 C 1.6302(6) 0.3419(6) -0.5940(5) 0.042(2) Uani 1 1 d . . . . .
H16 H 1.676458 0.306811 -0.584735 0.050 Uiso 1 1 calc R U . . .
C15 C 1.5547(6) 0.3136(6) -0.3128(5) 0.047(2) Uani 1 1 d . . . . .
H15 H 1.598567 0.296087 -0.289582 0.056 Uiso 1 1 calc R U . . .
C40 C 0.0600(6) 0.1033(6) 0.4404(5) 0.045(2) Uani 1 1 d . . . . .
C25 C 1.6392(6) 0.3771(6) 0.0919(6) 0.052(2) Uani 1 1 d . . . . .
H25 H 1.614452 0.328638 0.117082 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0375(6) 0.2887(5) 0.8537(5) 0.0421(19) Uani 1 1 d . . . . .
C6 C 1.2868(6) 0.2997(6) -0.0365(6) 0.049(2) Uani 1 1 d . . . . .
H6 H 1.299915 0.343602 -0.011674 0.059 Uiso 1 1 calc R U . . .
C12 C 1.4240(6) 0.3642(5) -0.3812(5) 0.044(2) Uani 1 1 d . . . . .
H12 H 1.379660 0.382248 -0.403608 0.053 Uiso 1 1 calc R U . . .
C4 C 1.1828(5) 0.2016(5) -0.0297(5) 0.0389(18) Uani 1 1 d . . . . .
C22 C 1.5777(6) 0.3886(5) -0.0268(5) 0.0408(19) Uani 1 1 d . . . . .
C31 C 0.2815(6) 0.1644(6) 0.5703(5) 0.050(2) Uani 1 1 d . . . . .
C7 C 1.3498(5) 0.2696(5) -0.1174(5) 0.0370(18) Uani 1 1 d . . . . .
C20 C 1.4908(6) 0.2884(6) -0.0479(6) 0.051(2) Uani 1 1 d . . . . .
H20 H 1.465403 0.238666 -0.032493 0.061 Uiso 1 1 calc R U . . .
C37 C 0.1378(5) 0.1500(6) 0.5525(5) 0.046(2) Uani 1 1 d . . . . .
C23 C 1.5700(6) 0.4351(6) -0.0948(6) 0.051(2) Uani 1 1 d . . . . .
H23 H 1.596146 0.484511 -0.109873 0.061 Uiso 1 1 calc R U . . .
C50 C 0.1285(6) 0.2982(6) 0.8029(5) 0.055(2) Uani 1 1 d . . . . .
H50 H 0.159866 0.330443 0.823582 0.066 Uiso 1 1 calc R U . . .
C19 C 1.4831(6) 0.3338(6) -0.1178(6) 0.045(2) Uani 1 1 d . . . . .
C17 C 1.5012(6) 0.4206(6) -0.5703(6) 0.049(2) Uani 1 1 d . . . . .
H17 H 1.442892 0.449890 -0.542949 0.058 Uiso 1 1 calc R U . . .
C11 C 1.3976(6) 0.3469(6) -0.2924(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 1.334860 0.352385 -0.255674 0.057 Uiso 1 1 calc R U . . .
C3 C 1.0582(6) 0.1170(6) -0.0213(6) 0.048(2) Uani 1 1 d . . . . .
H3 H 1.085835 0.095191 -0.077910 0.058 Uiso 1 1 calc R U . . .
C35 C 0.4265(6) 0.1984(6) 0.4648(6) 0.053(2) Uani 1 1 d . . . . .
H35 H 0.460086 0.228472 0.415468 0.063 Uiso 1 1 calc R U . . .
C2 C 0.9744(6) 0.1030(5) 0.0407(5) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.934579 0.069536 0.033566 0.051 Uiso 1 1 calc R U . . .
C5 C 1.2041(6) 0.2656(6) 0.0086(6) 0.049(2) Uani 1 1 d . . . . .
H5 H 1.163371 0.285304 0.063996 0.058 Uiso 1 1 calc R U . . .
C27 C 1.7096(8) 0.4836(6) 0.0664(7) 0.059(3) Uani 1 1 d . . . . .
H27 H 1.742133 0.524954 0.072162 0.071 Uiso 1 1 calc R U . . .
C9 C 1.2462(6) 0.1700(5) -0.1087(5) 0.046(2) Uani 1 1 d . . . . .
H9 H 1.233514 0.125677 -0.133340 0.055 Uiso 1 1 calc R U . . .
C8 C 1.3297(6) 0.2038(6) -0.1527(6) 0.049(2) Uani 1 1 d . . . . .
H8 H 1.372141 0.181682 -0.206303 0.058 Uiso 1 1 calc R U . . .
C52 C -0.0889(6) 0.3088(5) 1.0051(6) 0.045(2) Uani 1 1 d . . . . .
H52 H -0.126104 0.271071 1.000462 0.054 Uiso 1 1 calc R U . . .
C54 C -0.0365(7) 0.4016(6) 1.0531(7) 0.063(3) Uani 1 1 d . . . . .
H54 H -0.030669 0.439401 1.090081 0.075 Uiso 1 1 calc R U . . .
C28 C 0.7145(6) 0.1295(6) 0.4568(6) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.766929 0.122293 0.469658 0.058 Uiso 1 1 calc R U . . .
C18 C 1.5544(6) 0.4209(6) -0.6568(6) 0.053(2) Uani 1 1 d . . . . .
H18 H 1.538778 0.449888 -0.699598 0.064 Uiso 1 1 calc R U . . .
C47 C 0.0378(6) 0.2029(6) 0.7383(6) 0.048(2) Uani 1 1 d . . . . .
H47 H 0.006365 0.171609 0.716751 0.057 Uiso 1 1 calc R U . . .
C46 C 0.1311(6) 0.2124(6) 0.6882(5) 0.048(2) Uani 1 1 d . . . . .
C36 C 0.3308(6) 0.2066(6) 0.4979(6) 0.051(2) Uani 1 1 d . . . . .
H36 H 0.299996 0.241595 0.469863 0.062 Uiso 1 1 calc R U . . .
C29 C 0.6297(6) 0.1434(6) 0.3862(5) 0.047(2) Uani 1 1 d . . . . .
H29 H 0.610295 0.149187 0.339938 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1725(6) 0.0772(6) 0.5017(6) 0.055(2) Uani 1 1 d . . . . .
H38 H 0.221939 0.043093 0.506388 0.066 Uiso 1 1 calc R U . . .
C24 C 1.5234(6) 0.4085(6) -0.1412(6) 0.049(2) Uani 1 1 d . . . . .
H24 H 1.518518 0.439754 -0.188019 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3259(6) 0.1107(6) 0.6109(6) 0.051(2) Uani 1 1 d . . . . .
H32 H 0.291600 0.080107 0.659472 0.061 Uiso 1 1 calc R U . . .
C14 C 1.5845(6) 0.3306(6) -0.4018(5) 0.051(2) Uani 1 1 d . . . . .
H14 H 1.647490 0.326377 -0.437703 0.061 Uiso 1 1 calc R U . . .
C41 C 0.0234(7) 0.1757(6) 0.4902(6) 0.058(3) Uani 1 1 d . . . . .
H41 H -0.028360 0.207693 0.487565 0.070 Uiso 1 1 calc R U . . .
C21 C 1.5350(7) 0.3160(6) -0.0016(6) 0.056(3) Uani 1 1 d . . . . .
H21 H 1.537062 0.286483 0.047361 0.067 Uiso 1 1 calc R U . . .
C48 C -0.0083(6) 0.2406(6) 0.8212(6) 0.054(2) Uani 1 1 d . . . . .
H48 H -0.070081 0.233340 0.854707 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0415(6) 0.1298(6) 0.3584(6) 0.049(2) Uani 1 1 d . . . . .
H45 H -0.061789 0.184272 0.376436 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0226(9) 0.0143(7) 0.2987(7) 0.072(3) Uani 1 1 d . . . . .
H44 H -0.029031 -0.028212 0.267151 0.086 Uiso 1 1 calc R U . . .
C26 C 1.6752(8) 0.4827(6) 0.0047(7) 0.063(3) Uani 1 1 d . . . . .
H26 H 1.682691 0.520101 -0.041348 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4238(6) 0.1018(7) 0.5789(6) 0.059(3) Uani 1 1 d . . . . .
H33 H 0.454718 0.066981 0.606997 0.071 Uiso 1 1 calc R U . . .
C51 C 0.1746(6) 0.2606(7) 0.7212(6) 0.059(3) Uani 1 1 d . . . . .
H51 H 0.236344 0.268259 0.688082 0.070 Uiso 1 1 calc R U . . .
C53 C 0.0246(7) 0.3859(6) 0.9675(6) 0.064(3) Uani 1 1 d . . . . .
H53 H 0.077270 0.411782 0.935819 0.076 Uiso 1 1 calc R U . . .
C30 C 0.6250(7) 0.1316(7) 0.5189(6) 0.058(3) Uani 1 1 d . . . . .
H30 H 0.605408 0.128839 0.579861 0.070 Uiso 1 1 calc R U . . .
C39 C 0.1350(6) 0.0562(6) 0.4463(6) 0.056(2) Uani 1 1 d . . . . .
H39 H 0.160614 0.009197 0.411788 0.067 Uiso 1 1 calc R U . . .
C42 C 0.0640(6) 0.1989(6) 0.5424(6) 0.053(2) Uani 1 1 d . . . . .
H42 H 0.041923 0.248904 0.572162 0.063 Uiso 1 1 calc R U . . .
C43 C 0.0303(9) 0.0064(7) 0.3430(9) 0.078(3) Uani 1 1 d . . . . .
H43 H 0.069251 -0.040185 0.346039 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.219(7) . ?
Mn1 N8 2.220(7) . ?
Mn1 N12 2.220(8) 1_655 ?
Mn1 Cl1 2.451(3) . ?
Mn1 Cl2 2.517(4) . ?
Mn1 Cl3 2.585(3) 1_654 ?
Mn2 N7 2.231(7) 1_356 ?
Mn2 N14 2.237(7) . ?
Mn2 N5 2.249(7) 1_357 ?
Mn2 Cl4 2.475(3) . ?
Mn2 Cl3 2.548(3) . ?
Mn2 Cl2 2.588(4) 1_456 ?
N2 C1 1.377(10) . ?
N2 C3 1.366(10) . ?
N2 C4 1.444(10) . ?
N4 C16 1.365(10) . ?
N4 C17 1.368(11) . ?
N4 C13 1.422(10) . ?
N6 C25 1.349(10) . ?
N6 C26 1.343(11) . ?
N6 C22 1.473(10) . ?
N5 C16 1.323(10) . ?
N5 C18 1.375(11) . ?
N7 C25 1.325(11) . ?
N7 C27 1.335(11) . ?
N13 C53 1.349(11) . ?
N13 C52 1.377(10) . ?
N13 C49 1.418(10) . ?
N9 C29 1.343(10) . ?
N9 C30 1.381(11) . ?
N9 C34 1.428(10) . ?
N1 C1 1.313(10) . ?
N1 C2 1.395(10) . ?
N11 C45 1.336(11) . ?
N11 C43 1.353(13) . ?
N11 C40 1.459(11) . ?
N8 C29 1.294(11) . ?
N8 C28 1.361(11) . ?
N3 C7 1.422(10) . ?
N3 C10 1.425(10) . ?
N3 C19 1.431(10) . ?
N14 C52 1.314(11) . ?
N14 C54 1.401(12) . ?
C10 C11 1.373(12) . ?
C10 C15 1.391(11) . ?
N12 C44 1.350(13) . ?
N12 C45 1.332(11) . ?
N10 C37 1.409(11) . ?
N10 C46 1.407(11) . ?
N10 C31 1.451(10) . ?
C1 H1 0.9300 . ?
C13 C12 1.402(11) . ?
C13 C14 1.397(12) . ?
C34 C33 1.361(12) . ?
C34 C35 1.375(12) . ?
C16 H16 0.9300 . ?
C15 C14 1.379(12) . ?
C15 H15 0.9300 . ?
C40 C39 1.367(12) . ?
C40 C41 1.402(12) . ?
C25 H25 0.9300 . ?
C49 C50 1.370(12) . ?
C49 C48 1.392(12) . ?
C6 C7 1.380(11) . ?
C6 C5 1.393(11) . ?
C6 H6 0.9300 . ?
C12 C11 1.382(11) . ?
C12 H12 0.9300 . ?
C4 C9 1.369(11) . ?
C4 C5 1.393(12) . ?
C22 C23 1.362(12) . ?
C22 C21 1.400(12) . ?
C31 C36 1.346(13) . ?
C31 C32 1.371(13) . ?
C7 C8 1.380(11) . ?
C20 C21 1.353(12) . ?
C20 C19 1.380(12) . ?
C20 H20 0.9300 . ?
C37 C42 1.394(12) . ?
C37 C38 1.413(13) . ?
C23 C24 1.377(12) . ?
C23 H23 0.9300 . ?
C50 C51 1.387(12) . ?
C50 H50 0.9300 . ?
C19 C24 1.411(12) . ?
C17 C18 1.338(12) . ?
C17 H17 0.9300 . ?
C11 H11 0.9300 . ?
C3 C2 1.351(11) . ?
C3 H3 0.9300 . ?
C35 C36 1.382(12) . ?
C35 H35 0.9300 . ?
C2 H2 0.9300 . ?
C5 H5 0.9300 . ?
C27 C26 1.339(13) . ?
C27 H27 0.9300 . ?
C9 C8 1.397(11) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C52 H52 0.9300 . ?
C54 C53 1.374(13) . ?
C54 H54 0.9300 . ?
C28 C30 1.374(12) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C47 C46 1.399(12) . ?
C47 C48 1.403(12) . ?
C47 H47 0.9300 . ?
C46 C51 1.372(13) . ?
C36 H36 0.9300 . ?
C29 H29 0.9300 . ?
C38 C39 1.355(13) . ?
C38 H38 0.9300 . ?
C24 H24 0.9300 . ?
C32 C33 1.415(12) . ?
C32 H32 0.9300 . ?
C14 H14 0.9300 . ?
C41 C42 1.360(13) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C48 H48 0.9300 . ?
C45 H45 0.9300 . ?
C44 C43 1.310(15) . ?
C44 H44 0.9300 . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C51 H51 0.9300 . ?
C53 H53 0.9300 . ?
C30 H30 0.9300 . ?
C39 H39 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn1 N8 176.8(3) . . ?
N1 Mn1 N12 87.2(3) . 1_655 ?
N8 Mn1 N12 91.1(3) . 1_655 ?
N1 Mn1 Cl1 91.86(19) . . ?
N8 Mn1 Cl1 91.09(19) . . ?
N12 Mn1 Cl1 101.4(2) 1_655 . ?
N1 Mn1 Cl2 89.7(2) . . ?
N8 Mn1 Cl2 91.5(2) . . ?
N12 Mn1 Cl2 169.8(2) 1_655 . ?
Cl1 Mn1 Cl2 88.36(14) . . ?
N1 Mn1 Cl3 88.38(19) . 1_654 ?
N8 Mn1 Cl3 88.85(19) . 1_654 ?
N12 Mn1 Cl3 86.3(2) 1_655 1_654 ?
Cl1 Mn1 Cl3 172.29(13) . 1_654 ?
Cl2 Mn1 Cl3 83.94(12) . 1_654 ?
N7 Mn2 N14 85.2(3) 1_356 . ?
N7 Mn2 N5 94.5(2) 1_356 1_357 ?
N14 Mn2 N5 176.1(3) . 1_357 ?
N7 Mn2 Cl4 95.27(19) 1_356 . ?
N14 Mn2 Cl4 91.4(2) . . ?
N5 Mn2 Cl4 92.47(18) 1_357 . ?
N7 Mn2 Cl3 169.8(2) 1_356 . ?
N14 Mn2 Cl3 88.8(2) . . ?
N5 Mn2 Cl3 91.01(19) 1_357 . ?
Cl4 Mn2 Cl3 93.03(10) . . ?
N7 Mn2 Cl2 88.3(2) 1_356 1_456 ?
N14 Mn2 Cl2 87.6(2) . 1_456 ?
N5 Mn2 Cl2 88.53(19) 1_357 1_456 ?
Cl4 Mn2 Cl2 176.18(11) . 1_456 ?
Cl3 Mn2 Cl2 83.25(11) . 1_456 ?
Mn2 Cl3 Mn1 95.96(11) . 1_456 ?
Mn1 Cl2 Mn2 96.67(13) . 1_654 ?
C1 N2 C3 106.1(6) . . ?
C1 N2 C4 127.9(7) . . ?
C3 N2 C4 126.1(7) . . ?
C16 N4 C17 105.5(7) . . ?
C16 N4 C13 126.5(7) . . ?
C17 N4 C13 127.8(7) . . ?
C25 N6 C26 107.3(7) . . ?
C25 N6 C22 125.6(7) . . ?
C26 N6 C22 127.0(7) . . ?
C16 N5 C18 106.2(7) . . ?
C16 N5 Mn2 126.3(6) . 1_753 ?
C18 N5 Mn2 126.0(6) . 1_753 ?
C25 N7 C27 105.4(7) . . ?
C25 N7 Mn2 125.9(6) . 1_754 ?
C27 N7 Mn2 126.3(6) . 1_754 ?
C53 N13 C52 106.8(7) . . ?
C53 N13 C49 125.4(7) . . ?
C52 N13 C49 127.8(7) . . ?
C29 N9 C30 105.4(7) . . ?
C29 N9 C34 128.0(7) . . ?
C30 N9 C34 126.5(7) . . ?
C1 N1 C2 105.2(7) . . ?
C1 N1 Mn1 128.6(6) . . ?
C2 N1 Mn1 125.9(5) . . ?
C45 N11 C43 107.0(8) . . ?
C45 N11 C40 124.7(7) . . ?
C43 N11 C40 128.2(8) . . ?
C29 N8 C28 104.0(7) . . ?
C29 N8 Mn1 125.4(6) . . ?
C28 N8 Mn1 130.5(6) . . ?
C7 N3 C10 119.6(6) . . ?
C7 N3 C19 120.0(6) . . ?
C10 N3 C19 120.3(6) . . ?
C52 N14 C54 104.3(7) . . ?
C52 N14 Mn2 131.7(6) . . ?
C54 N14 Mn2 123.5(6) . . ?
C11 C10 C15 117.9(7) . . ?
C11 C10 N3 121.0(7) . . ?
C15 C10 N3 121.1(7) . . ?
C44 N12 C45 103.8(8) . . ?
C44 N12 Mn1 128.3(7) . 1_455 ?
C45 N12 Mn1 127.9(6) . 1_455 ?
C37 N10 C46 123.0(7) . . ?
C37 N10 C31 118.0(6) . . ?
C46 N10 C31 118.9(7) . . ?
N1 C1 N2 111.7(7) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 N4 120.2(7) . . ?
C14 C13 N4 120.1(7) . . ?
C33 C34 C35 121.4(8) . . ?
C33 C34 N9 120.5(8) . . ?
C35 C34 N9 118.2(7) . . ?
N5 C16 N4 110.9(8) . . ?
N5 C16 H16 124.5 . . ?
N4 C16 H16 124.5 . . ?
C14 C15 C10 122.1(8) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
C39 C40 C41 119.5(8) . . ?
C39 C40 N11 121.3(8) . . ?
C41 C40 N11 119.2(7) . . ?
N7 C25 N6 110.0(7) . . ?
N7 C25 H25 125.0 . . ?
N6 C25 H25 125.0 . . ?
C50 C49 C48 118.5(8) . . ?
C50 C49 N13 119.9(8) . . ?
C48 C49 N13 121.6(7) . . ?
C7 C6 C5 121.3(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C11 C12 C13 119.1(8) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C9 C4 C5 119.4(7) . . ?
C9 C4 N2 120.8(7) . . ?
C5 C4 N2 119.8(7) . . ?
C23 C22 C21 120.2(8) . . ?
C23 C22 N6 119.8(7) . . ?
C21 C22 N6 119.9(7) . . ?
C36 C31 C32 120.3(8) . . ?
C36 C31 N10 120.4(9) . . ?
C32 C31 N10 119.2(8) . . ?
C6 C7 C8 118.5(7) . . ?
C6 C7 N3 120.7(7) . . ?
C8 C7 N3 120.8(7) . . ?
C21 C20 C19 120.3(8) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C42 C37 N10 122.0(8) . . ?
C42 C37 C38 116.9(8) . . ?
N10 C37 C38 121.0(7) . . ?
C22 C23 C24 119.6(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C49 C50 C51 121.2(9) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C20 C19 C24 119.1(8) . . ?
C20 C19 N3 120.5(8) . . ?
C24 C19 N3 120.4(8) . . ?
C18 C17 N4 108.5(8) . . ?
C18 C17 H17 125.8 . . ?
N4 C17 H17 125.8 . . ?
C10 C11 C12 122.1(8) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C2 C3 N2 107.4(7) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C34 C35 C36 119.2(8) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C3 C2 N1 109.5(7) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N7 C27 C26 111.0(8) . . ?
N7 C27 H27 124.5 . . ?
C26 C27 H27 124.5 . . ?
C4 C9 C8 120.5(8) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C8 C7 120.7(8) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N14 C52 N13 112.3(8) . . ?
N14 C52 H52 123.9 . . ?
N13 C52 H52 123.9 . . ?
C53 C54 N14 109.7(8) . . ?
C53 C54 H54 125.1 . . ?
N14 C54 H54 125.1 . . ?
N8 C28 C30 111.0(8) . . ?
N8 C28 H28 124.5 . . ?
C30 C28 H28 124.5 . . ?
C17 C18 N5 108.8(8) . . ?
C17 C18 H18 125.6 . . ?
N5 C18 H18 125.6 . . ?
C46 C47 C48 120.1(8) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C51 C46 C47 118.4(8) . . ?
C51 C46 N10 119.4(8) . . ?
C47 C46 N10 122.2(8) . . ?
C31 C36 C35 120.8(9) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N8 C29 N9 114.6(8) . . ?
N8 C29 H29 122.7 . . ?
N9 C29 H29 122.7 . . ?
C39 C38 C37 121.1(9) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C23 C24 C19 120.2(8) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C15 C14 C13 118.9(8) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C42 C41 C40 119.5(8) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C20 C21 C22 120.5(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C49 C48 C47 120.5(8) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N12 C45 N11 110.9(8) . . ?
N12 C45 H45 124.6 . . ?
N11 C45 H45 124.6 . . ?
C43 C44 N12 112.1(10) . . ?
C43 C44 H44 124.0 . . ?
N12 C44 H44 124.0 . . ?
C27 C26 N6 106.1(8) . . ?
C27 C26 H26 127.0 . . ?
N6 C26 H26 127.0 . . ?
C34 C33 C32 118.3(9) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C46 C51 C50 121.3(9) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
N13 C53 C54 106.7(8) . . ?
N13 C53 H53 126.6 . . ?
C54 C53 H53 126.6 . . ?
C28 C30 N9 104.9(7) . . ?
C28 C30 H30 127.5 . . ?
N9 C30 H30 127.5 . . ?
C38 C39 C40 120.9(8) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C42 C37 121.9(9) . . ?
C41 C42 H42 119.0 . . ?
C37 C42 H42 119.0 . . ?
C44 C43 N11 106.2(10) . . ?
C44 C43 H43 126.9 . . ?
N11 C43 H43 126.9 . . ?

_refine_diff_density_max         1.776
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.128



