# 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_MeL-Mn(CO)5Br
_database_code_depnum_ccdc_archive 'CCDC 2266510'
loop_
_audit_author_name
_audit_author_address
'Michael Stevens'
;Australian National University
Australia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-24
_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         'C23 H16 Br Mn N4 O3, C4 H8 O'
_chemical_formula_sum            'C27 H24 Br Mn N4 O4'
_chemical_formula_weight         603.35
_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 0.0181 0.0091 '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 -0.6763 1.2805 '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'
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'

_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                   9.0809(7)
_cell_length_b                   11.6416(8)
_cell_length_c                   12.6776(11)
_cell_angle_alpha                78.587(7)
_cell_angle_beta                 84.102(7)
_cell_angle_gamma                81.662(6)
_cell_volume                     1296.05(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2429
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      69.7330
_cell_measurement_theta_min      4.8090
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.263
_exptl_absorpt_coefficient_mu    6.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             612
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -4 3 0.0623
5 5 0 0.0865
0 7 -2 0.0596
-3 -6 1 0.0494
0 0 8 0.0082
-1 3 -7 0.0615
0 -3 -8 0.0756

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0592 -3.7138 2.9756 -0.4144 0.3898 0.8224
4.5044 5.4919 0.2355 -0.6292 0.5975 -0.4971
-0.1173 6.6920 -2.1865 -0.1040 0.1017 -0.9894
-3.3370 -6.4225 0.5764 0.5076 -0.4830 0.7135
0.1408 0.1668 8.0880 -0.6818 -0.5850 0.4391
-0.5383 2.8291 -6.8445 0.4814 0.4146 -0.7722
0.2463 -2.8905 -7.9514 0.7581 0.6490 -0.0640

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7410
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.529
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  31.00   1.00    7.50    --  -35.78  19.00   0.00   96
  2  ω    -78.00  -8.00   1.00    7.50    --  -35.78 125.00 -30.00   70
  3  ω    -65.00  36.00   1.00    7.50    --  -35.78  19.00 -90.00  101
  4  ω    -15.00  63.00   1.00    7.50    --   35.78 -77.00  90.00   78
  5  ω     31.00  89.00   1.00    7.50    --   35.78-125.00 -60.00   58
  6  ω     43.00 123.00   1.00   30.00    --  106.41 -61.00  90.00   80
  7  ω     36.00 125.00   1.00   30.00    --  106.41 -30.00-180.00   89
  8  ω     87.00 157.00   1.00   30.00    --  106.41  30.00-180.00   70
  9  ω    126.00 173.00   1.00   30.00    --  106.41  61.00 120.00   47
 10  ω     91.00 122.00   1.00   30.00    --  106.41  61.00 120.00   31
 11  ω     90.00 170.00   1.00   30.00    --  106.41  61.00-150.00   80
 12  ω     65.00 123.00   1.00   30.00    --  106.41 178.00 120.00   58
 13  ω     44.00 109.00   1.00   30.00    --  106.41-111.00-150.00   65
 14  ω     39.00  66.00   1.00   30.00    --  106.41-111.00   0.00   27
 15  ω     39.00 109.00   1.00   30.00    --  106.41-111.00  90.00   70
 16  ω     40.00 121.00   1.00   30.00    --  106.41 -77.00-150.00   81
 17  ω     67.00 109.00   1.00   30.00    --  106.41-111.00   0.00   42
 18  ω    113.00 171.00   1.00   30.00    --  106.41  77.00-120.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0820495000
_diffrn_orient_matrix_UB_12      -0.0437615000
_diffrn_orient_matrix_UB_13      -0.0819704000
_diffrn_orient_matrix_UB_21      0.1446884000
_diffrn_orient_matrix_UB_22      -0.0066777000
_diffrn_orient_matrix_UB_23      -0.0747159000
_diffrn_orient_matrix_UB_31      0.0436401000
_diffrn_orient_matrix_UB_32      -0.1287191000
_diffrn_orient_matrix_UB_33      0.0561880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3136
_reflns_number_total             4839
_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       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_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         1.354
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²+1.3827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C23(H23A,H23B), C25(H25A,H25B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C15(H15), C4(H4), C3(H3), C11(H11), C16(H16), C9(H9),
 C10(H10), C17(H17)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.04400(9) 0.26365(7) 0.28114(6) 0.0511(3) Uani 1 1 d . . . . .
Mn1 Mn 0.30930(12) 0.31422(10) 0.25118(8) 0.0408(3) Uani 1 1 d . . . . .
O2 O 0.3713(7) 0.1120(5) 0.4309(4) 0.0613(14) Uani 1 1 d . . . . .
O3 O 0.6269(7) 0.3309(6) 0.2328(5) 0.0657(15) Uani 1 1 d . . . . .
N4 N 0.5783(8) 0.2426(5) 0.7251(5) 0.0517(15) Uani 1 1 d . . . . .
N1 N 0.2489(6) 0.4436(5) 0.3423(4) 0.0399(12) Uani 1 1 d . . . . .
N2 N 0.3954(6) 0.3558(5) 0.4826(4) 0.0413(12) Uani 1 1 d . . . . .
N3 N 0.2351(7) 0.4599(5) 0.1352(4) 0.0466(14) Uani 1 1 d . . . . .
O1 O 0.3626(8) 0.1278(5) 0.1166(5) 0.0781(19) Uani 1 1 d . . . . .
C8A C 0.2852(8) 0.4402(6) 0.4455(5) 0.0424(15) Uani 1 1 d . . . . .
C4A C 0.2140(8) 0.5256(6) 0.5057(5) 0.0429(15) Uani 1 1 d . . . . .
C5 C 0.2570(9) 0.5152(7) 0.6121(5) 0.0484(17) Uani 1 1 d . . . . .
H5 H 0.208780 0.567703 0.657267 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5590(8) 0.2586(6) 0.6195(5) 0.0453(16) Uani 1 1 d . . . . .
C7 C 0.4353(8) 0.3508(6) 0.5813(5) 0.0437(15) Uani 1 1 d . . . . .
C22 C 0.5095(9) 0.3241(7) 0.2354(6) 0.0497(18) Uani 1 1 d . . . . .
C6 C 0.3667(9) 0.4301(6) 0.6484(5) 0.0490(17) Uani 1 1 d . . . . .
H6 H 0.397968 0.423356 0.718826 0.059 Uiso 1 1 calc R U . . .
C12 C 0.2491(9) 0.4757(7) 0.0274(6) 0.0518(18) Uani 1 1 d . . . . .
C2 C 0.1530(8) 0.5333(6) 0.2981(5) 0.0442(15) Uani 1 1 d . . . . .
C18 C 0.6878(10) 0.1589(7) 0.7650(6) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.1395(10) 0.1449(7) 0.7702(6) 0.101(3) Uani 1 1 d . . . . .
C15 C 0.6476(9) 0.1936(7) 0.5483(6) 0.0524(18) Uani 1 1 d . . . . .
H15 H 0.631035 0.207252 0.473812 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1416(8) 0.5411(7) 0.1807(5) 0.0482(17) Uani 1 1 d . . . . .
C4 C 0.1056(8) 0.6153(7) 0.4589(6) 0.0498(17) Uani 1 1 d . . . . .
H4 H 0.052904 0.670855 0.499323 0.060 Uiso 1 1 calc R U . . .
C3 C 0.0783(8) 0.6204(6) 0.3545(5) 0.0464(16) Uani 1 1 d . . . . .
H3 H 0.009353 0.682174 0.319821 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1638(10) 0.5659(8) -0.0361(6) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.175636 0.573864 -0.112457 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3466(8) 0.1926(6) 0.3648(6) 0.0451(16) Uani 1 1 d . . . . .
C16 C 0.7603(9) 0.1088(7) 0.5914(7) 0.0573(19) Uani 1 1 d . . . . .
H16 H 0.823838 0.064074 0.545696 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0512(9) 0.6328(7) 0.1215(6) 0.0553(19) Uani 1 1 d . . . . .
H9 H -0.016416 0.686361 0.156372 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0625(10) 0.6439(7) 0.0101(6) 0.060(2) Uani 1 1 d . . . . .
H10 H 0.001244 0.704381 -0.033141 0.072 Uiso 1 1 calc R U . . .
C17 C 0.7802(10) 0.0893(7) 0.6995(7) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.855257 0.029791 0.729630 0.074 Uiso 1 1 calc R U . . .
C19 C 0.7025(12) 0.1436(8) 0.8838(7) 0.074(3) Uani 1 1 d . . . . .
H19A H 0.683537 0.220938 0.905526 0.111 Uiso 1 1 calc R U . . .
H19B H 0.803613 0.106743 0.900152 0.111 Uiso 1 1 calc R U . . .
H19C H 0.629840 0.093029 0.923295 0.111 Uiso 1 1 calc R U . . .
C20 C 0.3407(10) 0.2028(8) 0.1667(6) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.3631(10) 0.3943(8) -0.0272(6) 0.068(2) Uani 1 1 d . . . . .
H13A H 0.445440 0.364017 0.019108 0.102 Uiso 1 1 calc R U . . .
H13B H 0.401654 0.437895 -0.096307 0.102 Uiso 1 1 calc R U . . .
H13C H 0.316128 0.328070 -0.039918 0.102 Uiso 1 1 calc R U . . .
C26 C 0.1969(12) 0.1042(9) 0.6742(8) 0.079(3) Uani 1 1 d . . . . .
H26A H 0.272067 0.153424 0.634190 0.095 Uiso 1 1 calc R U . . .
H26B H 0.115767 0.106586 0.626970 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1988(19) 0.0665(12) 0.8595(9) 0.135(6) Uani 1 1 d . . . . .
H23A H 0.123884 0.060350 0.922229 0.162 Uiso 1 1 calc R U . . .
H23B H 0.288191 0.094016 0.879965 0.162 Uiso 1 1 calc R U . . .
C25 C 0.2656(16) -0.0181(11) 0.7095(9) 0.111(5) Uani 1 1 d . . . . .
H25A H 0.220503 -0.073149 0.675829 0.133 Uiso 1 1 calc R U . . .
H25B H 0.374242 -0.025847 0.689072 0.133 Uiso 1 1 calc R U . . .
C24 C 0.237(2) -0.0439(12) 0.8265(10) 0.145(7) Uani 1 1 d . . . . .
H24A H 0.154021 -0.092470 0.847189 0.174 Uiso 1 1 calc R U . . .
H24B H 0.327070 -0.087555 0.860683 0.174 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
Br1 Mn1 2.5357(14) . ?
Mn1 N1 2.055(6) . ?
Mn1 N3 2.092(6) . ?
Mn1 C22 1.826(8) . ?
Mn1 C21 1.831(7) . ?
Mn1 C20 1.814(9) . ?
O2 C21 1.139(8) . ?
O3 C22 1.077(9) . ?
N4 C14 1.341(9) . ?
N4 C18 1.349(10) . ?
N1 C8A 1.372(8) . ?
N1 C2 1.330(9) . ?
N2 C8A 1.348(9) . ?
N2 C7 1.326(8) . ?
N3 C12 1.337(9) . ?
N3 C8 1.352(10) . ?
O1 C20 1.161(10) . ?
C8A C4A 1.415(9) . ?
C4A C5 1.420(9) . ?
C4A C4 1.410(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.347(10) . ?
C14 C7 1.485(10) . ?
C14 C15 1.407(10) . ?
C7 C6 1.414(10) . ?
C6 H6 0.9500 . ?
C12 C11 1.382(11) . ?
C12 C13 1.509(12) . ?
C2 C8 1.486(9) . ?
C2 C3 1.410(10) . ?
C18 C17 1.406(12) . ?
C18 C19 1.499(11) . ?
O4 C26 1.415(11) . ?
O4 C23 1.407(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(11) . ?
C8 C9 1.391(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.360(9) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.368(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(10) . ?
C10 H10 0.9500 . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.471(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.415(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.458(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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 Br1 89.29(16) . . ?
N1 Mn1 N3 78.0(2) . . ?
N3 Mn1 Br1 88.18(16) . . ?
C22 Mn1 Br1 170.4(2) . . ?
C22 Mn1 N1 97.2(3) . . ?
C22 Mn1 N3 100.0(3) . . ?
C22 Mn1 C21 87.5(3) . . ?
C21 Mn1 Br1 84.9(2) . . ?
C21 Mn1 N1 96.1(3) . . ?
C21 Mn1 N3 171.0(3) . . ?
C20 Mn1 Br1 85.0(3) . . ?
C20 Mn1 N1 173.5(3) . . ?
C20 Mn1 N3 98.7(3) . . ?
C20 Mn1 C22 88.9(4) . . ?
C20 Mn1 C21 86.5(3) . . ?
C14 N4 C18 118.0(7) . . ?
C8A N1 Mn1 126.9(5) . . ?
C2 N1 Mn1 114.4(4) . . ?
C2 N1 C8A 118.4(6) . . ?
C7 N2 C8A 118.3(6) . . ?
C12 N3 Mn1 130.4(6) . . ?
C12 N3 C8 117.5(7) . . ?
C8 N3 Mn1 111.4(4) . . ?
N1 C8A C4A 120.6(6) . . ?
N2 C8A N1 116.4(6) . . ?
N2 C8A C4A 122.9(6) . . ?
C8A C4A C5 117.0(6) . . ?
C4 C4A C8A 119.5(6) . . ?
C4 C4A C5 123.4(6) . . ?
C4A C5 H5 120.3 . . ?
C6 C5 C4A 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
N4 C14 C7 115.2(6) . . ?
N4 C14 C15 123.5(7) . . ?
C15 C14 C7 121.3(6) . . ?
N2 C7 C14 117.2(6) . . ?
N2 C7 C6 122.5(7) . . ?
C6 C7 C14 120.2(6) . . ?
O3 C22 Mn1 175.3(7) . . ?
C5 C6 C7 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N3 C12 C11 122.0(8) . . ?
N3 C12 C13 119.4(7) . . ?
C11 C12 C13 118.6(7) . . ?
N1 C2 C8 114.3(6) . . ?
N1 C2 C3 123.3(6) . . ?
C3 C2 C8 122.2(7) . . ?
N4 C18 C17 122.0(7) . . ?
N4 C18 C19 115.7(8) . . ?
C17 C18 C19 122.3(8) . . ?
C23 O4 C26 109.5(8) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 C14 117.3(7) . . ?
C16 C15 H15 121.4 . . ?
N3 C8 C2 115.2(6) . . ?
N3 C8 C9 123.1(6) . . ?
C9 C8 C2 121.4(7) . . ?
C4A C4 H4 120.7 . . ?
C3 C4 C4A 118.5(7) . . ?
C3 C4 H4 120.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H11 119.8 . . ?
O2 C21 Mn1 175.5(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(8) . . ?
C17 C16 H16 119.9 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 118.0(8) . . ?
C10 C9 H9 121.0 . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 118.9(8) . . ?
C16 C17 H17 120.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 Mn1 177.0(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C26 H26A 110.7 . . ?
O4 C26 H26B 110.7 . . ?
O4 C26 C25 105.4(8) . . ?
H26A C26 H26B 108.8 . . ?
C25 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
O4 C23 H23A 110.6 . . ?
O4 C23 H23B 110.6 . . ?
O4 C23 C24 105.9(10) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C26 C25 H25A 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C24 C25 C26 106.1(10) . . ?
C24 C25 H25A 110.5 . . ?
C24 C25 H25B 110.5 . . ?
C23 C24 C25 106.3(11) . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N1 C8A N2 14.7(8) . . . . ?
Mn1 N1 C8A C4A -168.3(5) . . . . ?
Mn1 N1 C2 C8 -16.8(7) . . . . ?
Mn1 N1 C2 C3 168.8(5) . . . . ?
Mn1 N3 C12 C11 164.4(6) . . . . ?
Mn1 N3 C12 C13 -16.7(11) . . . . ?
Mn1 N3 C8 C2 20.6(7) . . . . ?
Mn1 N3 C8 C9 -165.4(6) . . . . ?
N4 C14 C7 N2 -168.7(6) . . . . ?
N4 C14 C7 C6 12.4(10) . . . . ?
N4 C14 C15 C16 0.1(11) . . . . ?
N4 C18 C17 C16 1.3(12) . . . . ?
N1 C8A C4A C5 179.4(6) . . . . ?
N1 C8A C4A C4 -0.5(10) . . . . ?
N1 C2 C8 N3 -3.1(9) . . . . ?
N1 C2 C8 C9 -177.2(7) . . . . ?
N1 C2 C3 C4 1.1(11) . . . . ?
N2 C8A C4A C5 -3.8(10) . . . . ?
N2 C8A C4A C4 176.3(6) . . . . ?
N2 C7 C6 C5 -0.4(11) . . . . ?
N3 C12 C11 C10 0.9(12) . . . . ?
N3 C8 C9 C10 -2.8(11) . . . . ?
C8A N1 C2 C8 169.6(6) . . . . ?
C8A N1 C2 C3 -4.9(10) . . . . ?
C8A N2 C7 C14 -178.8(6) . . . . ?
C8A N2 C7 C6 0.1(10) . . . . ?
C8A C4A C5 C6 3.3(11) . . . . ?
C8A C4A C4 C3 -3.3(11) . . . . ?
C4A C5 C6 C7 -1.4(11) . . . . ?
C4A C4 C3 C2 3.0(11) . . . . ?
C5 C4A C4 C3 176.8(7) . . . . ?
C14 N4 C18 C17 -0.1(11) . . . . ?
C14 N4 C18 C19 -179.0(7) . . . . ?
C14 C7 C6 C5 178.5(7) . . . . ?
C14 C15 C16 C17 1.2(12) . . . . ?
C7 N2 C8A N1 179.0(6) . . . . ?
C7 N2 C8A C4A 2.1(10) . . . . ?
C7 C14 C15 C16 -179.7(7) . . . . ?
C12 N3 C8 C2 -168.1(6) . . . . ?
C12 N3 C8 C9 5.8(10) . . . . ?
C12 C11 C10 C9 2.2(12) . . . . ?
C2 N1 C8A N2 -172.5(6) . . . . ?
C2 N1 C8A C4A 4.5(9) . . . . ?
C2 C8 C9 C10 170.8(7) . . . . ?
C18 N4 C14 C7 179.2(6) . . . . ?
C18 N4 C14 C15 -0.6(11) . . . . ?
O4 C26 C25 C24 2.8(16) . . . . ?
O4 C23 C24 C25 26(2) . . . . ?
C15 C14 C7 N2 11.1(10) . . . . ?
C15 C14 C7 C6 -167.8(7) . . . . ?
C15 C16 C17 C18 -1.9(12) . . . . ?
C8 N3 C12 C11 -4.8(11) . . . . ?
C8 N3 C12 C13 174.1(7) . . . . ?
C8 C2 C3 C4 -172.9(7) . . . . ?
C8 C9 C10 C11 -1.3(12) . . . . ?
C4 C4A C5 C6 -176.8(7) . . . . ?
C3 C2 C8 N3 171.4(6) . . . . ?
C3 C2 C8 C9 -2.7(11) . . . . ?
C19 C18 C17 C16 -179.8(8) . . . . ?
C13 C12 C11 C10 -178.0(8) . . . . ?
C26 O4 C23 C24 -25.1(18) . . . . ?
C26 C25 C24 C23 -17.8(19) . . . . ?
C23 O4 C26 C25 13.6(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.786
_oxdiff_exptl_absorpt_empirical_full_min 0.587
####################################################################### 
# 
# 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_MeLMn2CO6
_database_code_depnum_ccdc_archive 'CCDC 2266511'
loop_
_audit_author_name
_audit_author_address
'Michael Stevens'
;Australian National University
Australia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-02-14
_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         'C26 H16 Mn2 N4 O6'
_chemical_formula_sum            'C26 H16 Mn2 N4 O6'
_chemical_formula_weight         590.31
_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 0.0181 0.0091 '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'
Mn Mn -0.5299 2.8052 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9780(4)
_cell_length_b                   10.8779(2)
_cell_length_c                   13.9502(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.032(2)
_cell_angle_gamma                90
_cell_volume                     2411.22(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3427
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.6590
_cell_measurement_theta_min      4.9050
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.346
_exptl_absorpt_coefficient_mu    8.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7442
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.646
_diffrn_reflns_theta_min         4.927
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  26.00   1.00    5.00    --  -36.95  57.00 -90.00   40
  2  ω     31.00  67.00   1.00    5.00    --   36.95-125.00 -30.00   36
  3  ω     28.00  55.00   1.00    5.00    --   36.95-125.00 -60.00   27
  4  ω    -24.00  45.00   1.00    5.00    --   36.95 -57.00-150.00   69
  5  ω     22.00  63.00   1.00    5.00    --   36.95 -77.00  90.00   41
  6  ω     10.00  76.00   1.00    5.00    --   36.95 -99.00 -30.00   66
  7  ω      7.00  72.00   1.00    5.00    --   36.95 -99.00  90.00   65
  8  ω    -21.00  19.00   1.00    5.00    --   36.95 -77.00  90.00   40
  9  ω     32.00  85.00   1.00    5.00    --   36.95-125.00-120.00   53
 10  ω     43.00 104.00   1.00   20.00    --  111.00 -92.00-120.00   61
 11  ω     91.00 118.00   1.00   20.00    --  111.00 -12.00  60.00   27
 12  ω    106.00 132.00   1.00   20.00    --  111.00 -25.00 -90.00   26
 13  ω     46.00  73.00   1.00   20.00    --  111.00-111.00-180.00   27
 14  ω    105.00 136.00   1.00   20.00    --  111.00  38.00 -90.00   31
 15  ω     76.00 103.00   1.00   20.00    --  111.00-111.00  60.00   27
 16  ω     43.00 101.00   1.00   20.00    --  111.00 -92.00 -30.00   58
 17  ω    109.00 134.00   1.00   20.00    --  111.00  77.00  60.00   25
 18  ω     43.00 128.00   1.00   20.00    --  111.00 -38.00 -30.00   85
 19  ω     63.00 110.00   1.00   20.00    --  111.00 178.00  60.00   47
 20  ω     46.00 100.00   1.00   20.00    --  111.00 -25.00  90.00   54
 21  ω     44.00 110.00   1.00   20.00    --  111.00 -64.00   0.00   66
 22  ω     69.00 100.00   1.00   20.00    --  111.00 -25.00 -90.00   31
 23  ω     82.00 110.00   1.00   20.00    --  111.00 -59.00  92.00   28
 24  ω     50.00  82.00   1.00   20.00    --  111.00 -12.00  60.00   32
 25  ω     50.00  76.00   1.00   20.00    --  111.00 -59.00  92.00   26
 26  ω     46.00 134.00   1.00   20.00    --  111.00 -77.00  90.00   88
 27  ω     52.00  90.00   1.00   20.00    --  111.00 -92.00  60.00   38
 28  ω     92.00 141.00   1.00   20.00    --  111.00  64.00-150.00   49
 29  ω     73.00 145.00   1.00   20.00    --  111.00  12.00  60.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264204000
_diffrn_orient_matrix_UB_12      -0.0943274000
_diffrn_orient_matrix_UB_13      0.0735401000
_diffrn_orient_matrix_UB_21      -0.0931586000
_diffrn_orient_matrix_UB_22      0.0306344000
_diffrn_orient_matrix_UB_23      -0.0299449000
_diffrn_orient_matrix_UB_31      -0.0037326000
_diffrn_orient_matrix_UB_32      -0.1012721000
_diffrn_orient_matrix_UB_33      -0.0775834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2173
_reflns_number_total             2424
_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       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0569P)²+0.6466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C3(H3), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.57805(2) 0.25686(3) 0.71663(2) 0.02786(12) Uani 1 1 d . . . . .
O1 O 0.58195(10) 0.22323(15) 0.92703(10) 0.0391(3) Uani 1 1 d . . . . .
N1 N 0.54748(10) 0.43323(14) 0.69399(11) 0.0286(3) Uani 1 1 d . . . . .
N2 N 0.60518(10) 0.28702(17) 0.57438(12) 0.0322(3) Uani 1 1 d . . . . .
O3 O 0.75192(11) 0.3072(2) 0.79721(14) 0.0622(5) Uani 1 1 d . . . . .
O2 O 0.60316(15) -0.00970(16) 0.74699(14) 0.0644(6) Uani 1 1 d . . . . .
C6 C 0.500000 0.4996(2) 0.750000 0.0292(5) Uani 1 2 d S T P . .
C7 C 0.61658(12) 0.4089(2) 0.55524(14) 0.0344(4) Uani 1 1 d . . . . .
C2 C 0.58356(12) 0.49264(19) 0.62287(14) 0.0335(4) Uani 1 1 d . . . . .
C8 C 0.65168(13) 0.4497(2) 0.47348(15) 0.0413(5) Uani 1 1 d . . . . .
H8 H 0.661309 0.534807 0.464016 0.050 Uiso 1 1 calc R U . . .
C5 C 0.500000 0.6301(2) 0.750000 0.0346(6) Uani 1 2 d S T P . .
C4 C 0.54489(14) 0.68935(19) 0.68188(16) 0.0406(5) Uani 1 1 d . . . . .
H4 H 0.547969 0.776543 0.680508 0.049 Uiso 1 1 calc R U . . .
C11 C 0.62408(12) 0.2044(2) 0.50641(14) 0.0365(4) Uani 1 1 d . . . . .
C13 C 0.56421(13) 0.24167(16) 0.84484(15) 0.0312(4) Uani 1 1 d . . . . .
C3 C 0.58417(14) 0.6208(2) 0.61752(16) 0.0402(5) Uani 1 1 d . . . . .
H3 H 0.611917 0.660503 0.569102 0.048 Uiso 1 1 calc R U . . .
C9 C 0.67215(13) 0.3645(3) 0.40671(15) 0.0453(5) Uani 1 1 d . . . . .
H9 H 0.696600 0.389579 0.350674 0.054 Uiso 1 1 calc R U . . .
C10 C 0.65644(14) 0.2420(2) 0.42285(16) 0.0433(5) Uani 1 1 d . . . . .
H10 H 0.667941 0.182592 0.376062 0.052 Uiso 1 1 calc R U . . .
C15 C 0.68708(14) 0.2868(2) 0.76177(15) 0.0394(5) Uani 1 1 d . . . . .
C12 C 0.60826(15) 0.0708(2) 0.52187(18) 0.0465(5) Uani 1 1 d . . . . .
H12A H 0.652841 0.037442 0.568209 0.070 Uiso 1 1 calc R U . . .
H12B H 0.607868 0.026935 0.460478 0.070 Uiso 1 1 calc R U . . .
H12C H 0.553703 0.060527 0.547059 0.070 Uiso 1 1 calc R U . . .
C14 C 0.59313(15) 0.0933(2) 0.72855(15) 0.0424(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
Mn1 Mn1 2.7523(6) 2_656 ?
Mn1 N1 1.9967(16) . ?
Mn1 N2 2.1010(17) . ?
Mn1 C13 1.833(2) . ?
Mn1 C13 2.349(2) 2_656 ?
Mn1 C15 1.819(2) . ?
Mn1 C14 1.801(2) . ?
O1 C13 1.169(3) . ?
N1 C6 1.353(2) . ?
N1 C2 1.362(2) . ?
N2 C7 1.368(3) . ?
N2 C11 1.363(3) . ?
O3 C15 1.122(3) . ?
O2 C14 1.157(3) . ?
C6 C5 1.420(4) . ?
C7 C2 1.450(3) . ?
C7 C8 1.395(3) . ?
C2 C3 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(3) . ?
C5 C4 1.406(3) 2_656 ?
C5 C4 1.406(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.369(3) . ?
C11 C10 1.386(3) . ?
C11 C12 1.494(3) . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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 Mn1 80.69(5) . 2_656 ?
N1 Mn1 N2 76.81(7) . . ?
N1 Mn1 C13 78.39(6) . 2_656 ?
N2 Mn1 Mn1 127.14(5) . 2_656 ?
N2 Mn1 C13 87.36(7) . 2_656 ?
C13 Mn1 Mn1 41.16(5) 2_656 2_656 ?
C13 Mn1 Mn1 57.54(7) . 2_656 ?
C13 Mn1 N1 100.86(7) . . ?
C13 Mn1 N2 173.69(8) . . ?
C13 Mn1 C13 97.97(8) . 2_656 ?
C15 Mn1 Mn1 138.77(7) . 2_656 ?
C15 Mn1 N1 95.30(9) . . ?
C15 Mn1 N2 90.80(8) . . ?
C15 Mn1 C13 173.67(9) . 2_656 ?
C15 Mn1 C13 83.54(9) . . ?
C14 Mn1 Mn1 94.93(8) . 2_656 ?
C14 Mn1 N1 172.79(9) . . ?
C14 Mn1 N2 101.69(8) . . ?
C14 Mn1 C13 94.54(9) . 2_656 ?
C14 Mn1 C13 81.34(9) . . ?
C14 Mn1 C15 91.76(11) . . ?
C6 N1 Mn1 124.32(13) . . ?
C6 N1 C2 118.25(17) . . ?
C2 N1 Mn1 117.13(13) . . ?
C7 N2 Mn1 112.37(13) . . ?
C11 N2 Mn1 129.55(15) . . ?
C11 N2 C7 117.34(18) . . ?
N1 C6 N1 115.5(2) 2_656 . ?
N1 C6 C5 122.23(11) 2_656 . ?
N1 C6 C5 122.23(11) . . ?
N2 C7 C2 114.63(17) . . ?
N2 C7 C8 122.8(2) . . ?
C8 C7 C2 122.5(2) . . ?
N1 C2 C7 112.74(18) . . ?
N1 C2 C3 121.24(19) . . ?
C3 C2 C7 125.98(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 H8 120.6 . . ?
C4 C5 C6 117.28(14) . . ?
C4 C5 C6 117.28(14) 2_656 . ?
C4 C5 C4 125.4(3) . 2_656 ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.2 . . ?
N2 C11 C10 121.3(2) . . ?
N2 C11 C12 119.18(19) . . ?
C10 C11 C12 119.5(2) . . ?
Mn1 C13 Mn1 81.30(8) . 2_656 ?
O1 C13 Mn1 119.71(16) . 2_656 ?
O1 C13 Mn1 158.59(18) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.7(2) . . ?
C10 C9 H9 120.7 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(2) . . ?
C9 C10 H10 119.6 . . ?
O3 C15 Mn1 173.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C14 Mn1 172.5(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
Mn1 Mn1 C13 O1 169.4(5) 2_656 . . . ?
Mn1 N1 C6 N1 -19.10(6) . . . 2_656 ?
Mn1 N1 C6 C5 160.90(6) . . . . ?
Mn1 N1 C2 C7 18.9(2) . . . . ?
Mn1 N1 C2 C3 -163.19(15) . . . . ?
Mn1 N2 C7 C2 -17.8(2) . . . . ?
Mn1 N2 C7 C8 166.54(16) . . . . ?
Mn1 N2 C11 C10 -167.03(16) . . . . ?
Mn1 N2 C11 C12 13.9(3) . . . . ?
N1 Mn1 C13 Mn1 71.50(6) . . . 2_656 ?
N1 Mn1 C13 O1 -119.1(4) . . . . ?
N1 C6 C5 C4 6.40(12) 2_656 . . 2_656 ?
N1 C6 C5 C4 6.40(12) . . . . ?
N1 C6 C5 C4 -173.60(12) 2_656 . . . ?
N1 C6 C5 C4 -173.60(12) . . . 2_656 ?
N1 C2 C3 C4 -2.9(3) . . . . ?
N2 C7 C2 N1 0.4(2) . . . . ?
N2 C7 C2 C3 -177.40(19) . . . . ?
N2 C7 C8 C9 3.2(3) . . . . ?
N2 C11 C10 C9 1.3(3) . . . . ?
C6 N1 C2 C7 -167.13(14) . . . . ?
C6 N1 C2 C3 10.8(3) . . . . ?
C6 C5 C4 C3 1.8(2) . . . . ?
C7 N2 C11 C10 2.3(3) . . . . ?
C7 N2 C11 C12 -176.75(19) . . . . ?
C7 C2 C3 C4 174.8(2) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C2 N1 C6 N1 167.36(17) . . . 2_656 ?
C2 N1 C6 C5 -12.64(17) . . . . ?
C2 C7 C8 C9 -172.10(19) . . . . ?
C8 C7 C2 N1 176.07(18) . . . . ?
C8 C7 C2 C3 -1.8(3) . . . . ?
C8 C9 C10 C11 -2.7(3) . . . . ?
C5 C4 C3 C2 -3.5(3) . . . . ?
C4 C5 C4 C3 -178.2(2) 2_656 . . . ?
C11 N2 C7 C2 171.06(17) . . . . ?
C11 N2 C7 C8 -4.6(3) . . . . ?
C13 Mn1 C13 Mn1 -8.12(9) 2_656 . . 2_656 ?
C13 Mn1 C13 O1 161.2(4) 2_656 . . . ?
C15 Mn1 C13 Mn1 165.69(9) . . . 2_656 ?
C15 Mn1 C13 O1 -24.9(4) . . . . ?
C12 C11 C10 C9 -179.6(2) . . . . ?
C14 Mn1 C13 Mn1 -101.53(9) . . . 2_656 ?
C14 Mn1 C13 O1 67.8(4) . . . . ?

_olex2_date_sample_data_collection 2021-10-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.499
_oxdiff_exptl_absorpt_empirical_full_min 0.842
####################################################################### 
# 
# 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_(MeL-MnCl2)2
_database_code_depnum_ccdc_archive 'CCDC 2266512'
loop_
_audit_author_name
_audit_author_address
'Michael Stevens'
;Australian National University
Australia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_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         'C40 H32 Cl4 Mn2 N8, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H36 Cl8 Mn2 N8'
_chemical_formula_weight         1046.27
_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 0.0181 0.0091 '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 0.3639 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.89580(10)
_cell_length_b                   17.77790(10)
_cell_length_c                   25.6158(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1170(10)
_cell_angle_gamma                90
_cell_volume                     4505.64(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32086
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      77.8840
_cell_measurement_theta_min      4.2340
_shelx_estimated_absorpt_T_max   0.302
_shelx_estimated_absorpt_T_min   0.127
_exptl_absorpt_coefficient_mu    9.260
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -11 -4 0.1309
-6 1 2 0.2941
-1 11 4 0.0774
1 0 -16 0.0997
5 6 1 0.0114
0 -2 16 0.0304
-5 -6 -2 0.2530
0 2 -16 0.1293

_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.5223 -11.2230 -3.6291 -0.8281 -0.3428 -0.4435
-6.3969 0.5683 1.6232 0.5250 0.2205 -0.8220
-0.6497 11.1993 3.6505 0.8361 0.3462 0.4255
1.4102 0.2347 -16.2891 0.0785 -0.9867 0.1425
5.4966 5.9231 0.8152 -0.0028 0.0090 1.0000
0.0102 -1.5052 16.4841 -0.2851 0.9585 -0.0091
-5.4980 -5.8305 -1.5481 0.0175 -0.0513 -0.9985
0.1515 1.6781 -16.4533 0.2848 -0.9578 0.0385

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64904
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.045
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  29.00   0.50    0.68    --  -46.45  19.00 120.00   74
  2  ω     -6.00  30.00   0.50    0.68    --  -46.45  19.00 -90.00   72
  3  ω     -7.00  25.00   0.50    0.68    --  -46.45  19.00 150.00   64
  4  ω     -5.00  27.00   0.50    0.68    --  -46.45  19.00-120.00   64
  5  ω    -77.00  26.00   0.50    0.68    --  -46.45   0.00  90.00  206
  6  ω    -42.00 -16.00   0.50    0.68    --  -46.45  57.00   0.00   52
  7  ω    -22.00  17.00   0.50    0.68    --  -46.45  38.00-180.00   78
  8  ω     -7.00  26.00   0.50    0.68    --  -46.45  57.00   0.00   66
  9  ω    -22.00  18.00   0.50    0.68    --  -46.45  38.00 -60.00   80
 10  ω   -113.00 -87.00   0.50    0.68    --  -46.45   0.00  90.00   52
 11  ω     57.00  86.00   0.50    0.68    --   46.45-125.00   0.00   58
 12  ω     36.00  91.00   0.50    0.68    --   46.45-125.00  90.00  110
 13  ω     49.00  85.00   0.50    0.68    --   46.45-125.00-150.00   72
 14  ω     40.00  66.00   0.50    2.73    --  107.75 -45.00 -90.00   52
 15  ω     41.00  72.00   0.50    2.73    --  107.75 -45.00  60.00   62
 16  ω     32.00  58.00   0.50    2.73    --  107.75 -30.00  60.00   52
 17  ω     83.00 108.00   0.50    2.73    --  107.75-111.00 152.55   50
 18  ω     33.00  59.00   0.50    2.73    --  107.75 -30.00 120.00   52
 19  ω     32.00  59.00   0.50    2.73    --  107.75 -30.00   0.00   54
 20  ω     42.00 108.00   0.50    2.73    --  107.75-104.00 -88.03  132
 21  ω     56.00  82.00   0.50    2.73    --  107.75 -61.00 120.00   52
 22  ω     38.00  78.00   0.50    2.73    --  107.75 -61.00-180.00   80
 23  ω     41.00  66.00   0.50    2.73    --  107.75 -95.00 -60.00   50
 24  ω     38.00  78.00   0.50    2.73    --  107.75-111.00 152.55   80
 25  ω    103.00 134.00   0.50    2.73    --  107.75 125.00-150.00   62
 26  ω     35.00  60.00   0.50    2.73    --  107.75 -45.00-180.00   50
 27  ω     35.00  73.00   0.50    2.73    --  107.75 -45.00 -60.00   76
 28  ω     94.00 137.00   0.50    2.73    --  107.75  45.00  30.00   86
 29  ω    145.00 176.00   0.50    2.73    --  107.75  45.00  30.00   62
 30  ω     42.00  76.00   0.50    2.73    --  107.75 -95.00 -30.00   68
 31  ω     32.00  58.00   0.50    2.73    --  107.75 -30.00 150.00   52
 32  ω    107.00 160.00   0.50    2.73    --  107.75  45.00 150.00  106
 33  ω     75.00 106.00   0.50    2.73    --  107.75 -95.00   0.00   62
 34  ω     37.00  79.00   0.50    2.73    --  107.75 -77.00 -90.00   84
 35  ω     75.00 106.00   0.50    2.73    --  107.75 -95.00  30.00   62
 36  ω    100.00 174.00   0.50    2.73    --  107.75  15.00 -60.00  148
 37  ω     61.00  86.00   0.50    2.73    --  107.75 -61.00  90.00   50
 38  ω     81.00 106.00   0.50    2.73    --  107.75 -95.00  90.00   50
 39  ω     80.00 107.00   0.50    2.73    --  107.75-125.00 -90.00   54
 40  ω     41.00  68.00   0.50    2.73    --  107.75 -95.00  90.00   54
 41  ω     93.00 138.00   0.50    2.73    --  107.75  15.00  30.00   90
 42  ω    141.00 170.00   0.50    2.73    --  107.75  15.00  30.00   58
 43  ω     45.00  71.00   0.50    2.73    --  107.75 -95.00 -90.00   52
 44  ω     81.00 106.00   0.50    2.73    --  107.75 -95.00 -90.00   50
 45  ω     75.00 104.00   0.50    2.73    --  107.75 -95.00  60.00   58
 46  ω     58.00 104.00   0.50    2.73    --  107.75 -95.00-150.00   92
 47  ω    100.00 164.00   0.50    2.73    --  107.75  15.00 -30.00  128
 48  ω     78.00 106.00   0.50    2.73    --  107.75 -95.00 -60.00   56
 49  ω    120.00 160.00   0.50    2.73    --  107.75  45.00  60.00   80
 50  ω     34.00  69.00   0.50    2.73    --  107.75 -61.00  30.00   70
 51  ω     81.00 106.00   0.50    2.73    --  107.75 -95.00 -30.00   50
 52  ω    140.00 167.00   0.50    2.73    --  107.75 125.00-150.00   54
 53  ω     33.00  58.00   0.50    2.73    --  107.75 -30.00-180.00   50
 54  ω    101.00 126.00   0.50    2.73    --  107.75-143.00-114.59   50
 55  ω     55.00  87.00   0.50    2.73    --  107.75 -61.00 -60.00   64
 56  ω     51.00 106.00   0.50    2.73    --  107.75 -95.00-180.00  110
 57  ω     37.00  86.00   0.50    2.73    --  107.75-125.00  60.00   98
 58  ω     44.00  70.00   0.50    2.73    --  107.75-143.00-114.59   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0782118000
_diffrn_orient_matrix_UB_12      0.0735505000
_diffrn_orient_matrix_UB_13      -0.0105284000
_diffrn_orient_matrix_UB_21      -0.0185259000
_diffrn_orient_matrix_UB_22      0.0105687000
_diffrn_orient_matrix_UB_23      0.0591214000
_diffrn_orient_matrix_UB_31      0.1333397000
_diffrn_orient_matrix_UB_32      0.0446113000
_diffrn_orient_matrix_UB_33      0.0034394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8822
_reflns_number_total             9584
_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       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_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         1.042
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9584
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.042
_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)+(0.1193P)²+7.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl6-Cl7 \\sim Cl5-Cl8
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8) = Uanis(Cl5)
Uanis(Cl7) = Uanis(Cl6) = Uanis(C43)
4. Others
 Sof(H43A)=Sof(H43B)=Sof(Cl5)=Sof(Cl8)=1-FVAR(1)
 Sof(Cl6)=Sof(Cl7)=Sof(H43C)=Sof(H43D)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C43(H43C,H43D), C44(H44A,H44B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C11(H11), C4(H4), C5(H5), C24(H24), C9(H9), C33(H33),
 C27(H27), C10(H10), C6(H6), C26(H26), C31(H31), C36(H36), C15(H15), C32(H32),
 C38(H38), C17(H17), C39(H39), C16(H16)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C19(H19A,H19B,
 H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.37532(5) 0.78129(3) 0.79087(2) 0.02396(15) Uani 1 1 d . . . . .
Mn1 Mn 0.62717(5) 0.67690(3) 0.70118(2) 0.02308(15) Uani 1 1 d . . . . .
Cl4 Cl 0.21076(8) 0.75552(5) 0.85611(3) 0.0334(2) Uani 1 1 d . . . . .
Cl3 Cl 0.47252(9) 0.65753(5) 0.78686(3) 0.0343(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53057(9) 0.80072(5) 0.70656(4) 0.0358(2) Uani 1 1 d . . . . .
Cl1 Cl 0.79020(8) 0.70103(5) 0.63517(3) 0.0349(2) Uani 1 1 d . . . . .
Cl10 Cl 0.48619(14) 0.56463(9) 0.94253(6) 0.0729(4) Uani 1 1 d . . . . .
Cl9 Cl 0.20674(15) 0.53776(11) 0.91527(7) 0.0826(5) Uani 1 1 d . . . . .
Cl6 Cl 0.5416(6) 0.9241(3) 0.5621(3) 0.0774(10) Uani 0.400(7) 1 d D . P A 2
Cl7 Cl 0.8093(4) 0.9353(3) 0.5822(2) 0.0774(10) Uani 0.400(7) 1 d D . P A 2
N3 N 0.7713(3) 0.61011(16) 0.75078(10) 0.0236(5) Uani 1 1 d . . . . .
N1 N 0.5844(3) 0.55981(15) 0.68510(10) 0.0223(5) Uani 1 1 d . . . . .
N2 N 0.4200(3) 0.60058(16) 0.62847(11) 0.0259(5) Uani 1 1 d . . . . .
N6 N 0.2321(3) 0.85034(16) 0.74219(11) 0.0261(5) Uani 1 1 d . . . . .
N7 N 0.5810(3) 0.85354(17) 0.86472(12) 0.0291(6) Uani 1 1 d . . . . .
N5 N 0.4156(3) 0.89774(16) 0.80975(11) 0.0256(5) Uani 1 1 d . . . . .
N4 N 0.1323(3) 0.6339(2) 0.54518(12) 0.0382(7) Uani 1 1 d . . . . .
N8 N 0.8682(3) 0.8136(2) 0.94579(13) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.6549(3) 0.50646(18) 0.70980(12) 0.0235(6) Uani 1 1 d . . . . .
C20 C 0.4861(3) 0.54100(18) 0.64988(12) 0.0241(6) Uani 1 1 d . . . . .
C8 C 0.7609(3) 0.53466(18) 0.74684(12) 0.0240(6) Uani 1 1 d . . . . .
C3 C 0.6291(3) 0.42911(19) 0.70073(13) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.678745 0.391660 0.719347 0.033 Uiso 1 1 calc R U . . .
C22 C 0.3424(3) 0.95194(19) 0.78746(13) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.3234(3) 0.5858(2) 0.59328(13) 0.0284(7) Uani 1 1 d . . . . .
C21 C 0.4569(3) 0.46487(19) 0.63771(13) 0.0268(6) Uani 1 1 d . . . . .
C23 C 0.3643(4) 1.0283(2) 0.80067(15) 0.0340(8) Uani 1 1 d . . . . .
H23 H 0.312312 1.066744 0.784102 0.041 Uiso 1 1 calc R U . . .
C12 C 0.8650(3) 0.6408(2) 0.78246(13) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.9546(3) 0.5957(2) 0.81167(14) 0.0317(7) Uani 1 1 d . . . . .
H11 H 1.021674 0.617962 0.833751 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5125(3) 0.91429(19) 0.84623(13) 0.0279(7) Uani 1 1 d . . . . .
C4 C 0.5316(3) 0.40923(19) 0.66467(14) 0.0293(7) Uani 1 1 d . . . . .
H4 H 0.514176 0.357584 0.657803 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5387(4) 0.9891(2) 0.86208(14) 0.0318(7) Uani 1 1 d . . . . .
C28 C 0.6766(3) 0.8659(2) 0.90059(14) 0.0307(7) Uani 1 1 d . . . . .
C34 C 0.1426(3) 0.8209(2) 0.70817(14) 0.0298(7) Uani 1 1 d . . . . .
C30 C 0.2403(3) 0.92562(19) 0.74834(13) 0.0276(7) Uani 1 1 d . . . . .
C14 C 0.2467(4) 0.6513(2) 0.57195(13) 0.0325(7) Uani 1 1 d . . . . .
C5 C 0.3553(3) 0.4513(2) 0.59946(14) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.332648 0.401409 0.589381 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4609(4) 1.0464(2) 0.83749(15) 0.0346(8) Uani 1 1 d . . . . .
H24 H 0.475885 1.097545 0.846621 0.041 Uiso 1 1 calc R U . . .
C9 C 0.8462(3) 0.4869(2) 0.77542(13) 0.0295(7) Uani 1 1 d . . . . .
H9 H 0.837252 0.433831 0.772640 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0556(4) 0.8668(2) 0.67856(15) 0.0378(8) Uani 1 1 d . . . . .
H33 H -0.008629 0.845328 0.654862 0.045 Uiso 1 1 calc R U . . .
C13 C 0.8663(4) 0.7247(2) 0.78538(15) 0.0346(8) Uani 1 1 d . . . . .
H13A H 0.783350 0.742263 0.801703 0.052 Uiso 1 1 calc R U . . .
H13B H 0.871705 0.745600 0.750089 0.052 Uiso 1 1 calc R U . . .
H13C H 0.944855 0.741232 0.806278 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7081(4) 0.9388(2) 0.92009(15) 0.0366(8) Uani 1 1 d . . . . .
H27 H 0.775930 0.944974 0.946480 0.044 Uiso 1 1 calc R U . . .
C10 C 0.9443(4) 0.5185(2) 0.80798(14) 0.0337(8) Uani 1 1 d . . . . .
H10 H 1.004142 0.487185 0.827638 0.040 Uiso 1 1 calc R U . . .
C37 C 0.7545(4) 0.7989(2) 0.91863(14) 0.0335(7) Uani 1 1 d . . . . .
C6 C 0.2901(4) 0.5111(2) 0.57726(14) 0.0343(8) Uani 1 1 d . . . . .
H6 H 0.222400 0.503091 0.551059 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6402(4) 1.0000(2) 0.90070(15) 0.0367(8) Uani 1 1 d . . . . .
H26 H 0.661151 1.049114 0.913050 0.044 Uiso 1 1 calc R U . . .
C31 C 0.1581(4) 0.9744(2) 0.71968(16) 0.0360(8) Uani 1 1 d . . . . .
H31 H 0.165659 1.027265 0.724117 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1428(4) 0.7374(2) 0.70279(15) 0.0355(8) Uani 1 1 d . . . . .
H35A H 0.066544 0.721882 0.680311 0.053 Uiso 1 1 calc R U . . .
H35B H 0.134314 0.714346 0.737307 0.053 Uiso 1 1 calc R U . . .
H35C H 0.227620 0.721211 0.687200 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7125(4) 0.7265(2) 0.90641(15) 0.0368(8) Uani 1 1 d . . . . .
H36 H 0.629869 0.717999 0.887846 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2888(4) 0.7242(2) 0.58082(15) 0.0380(8) Uani 1 1 d . . . . .
H15 H 0.369975 0.734321 0.599933 0.046 Uiso 1 1 calc R U . . .
C32 C 0.0646(4) 0.9442(3) 0.68443(17) 0.0429(9) Uani 1 1 d . . . . .
H32 H 0.007188 0.976410 0.664423 0.051 Uiso 1 1 calc R U . . .
C40 C 0.9459(4) 0.7553(3) 0.96125(16) 0.0474(11) Uani 1 1 d . . . . .
C18 C 0.0564(4) 0.6900(3) 0.52638(16) 0.0470(11) Uani 1 1 d . . . . .
C38 C 0.7939(4) 0.6667(3) 0.92192(16) 0.0431(9) Uani 1 1 d . . . . .
H38 H 0.768384 0.616436 0.913913 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0917(5) 0.7639(3) 0.53368(18) 0.0526(12) Uani 1 1 d . . . . .
H17 H 0.035320 0.802694 0.519917 0.063 Uiso 1 1 calc R U . . .
C39 C 0.9130(4) 0.6815(3) 0.94928(17) 0.0485(11) Uani 1 1 d . . . . .
H39 H 0.971433 0.641626 0.959690 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2094(5) 0.7822(3) 0.56108(18) 0.0486(10) Uani 1 1 d . . . . .
H16 H 0.234956 0.833234 0.566195 0.058 Uiso 1 1 calc R U . . .
C41 C 1.0732(5) 0.7753(4) 0.9911(2) 0.0636(14) Uani 1 1 d . . . . .
H41A H 1.147237 0.782062 0.966713 0.095 Uiso 1 1 calc R U . . .
H41B H 1.096089 0.734715 1.015653 0.095 Uiso 1 1 calc R U . . .
H41C H 1.059284 0.822091 1.010516 0.095 Uiso 1 1 calc R U . . .
C19 C -0.0708(4) 0.6679(4) 0.49654(19) 0.0611(14) Uani 1 1 d . . . . .
H19A H -0.064381 0.615116 0.485767 0.092 Uiso 1 1 calc R U . . .
H19B H -0.081375 0.699833 0.465562 0.092 Uiso 1 1 calc R U . . .
H19C H -0.149108 0.674319 0.518950 0.092 Uiso 1 1 calc R U . . .
C43 C 0.6805(6) 0.8772(4) 0.5947(3) 0.0774(10) Uani 1 1 d . . . . .
H43A H 0.692766 0.897662 0.630456 0.093 Uiso 0.600(7) 1 calc R U P A 1
H43B H 0.681332 0.821669 0.597797 0.093 Uiso 0.600(7) 1 calc R U P A 1
H43C H 0.665532 0.872779 0.632722 0.093 Uiso 0.400(7) 1 calc R U P A 2
H43D H 0.695714 0.826492 0.579975 0.093 Uiso 0.400(7) 1 calc R U P A 2
C44 C 0.3379(6) 0.6032(3) 0.9184(2) 0.0680(15) Uani 1 1 d . . . . .
H44A H 0.353255 0.623528 0.883044 0.082 Uiso 1 1 calc R U . . .
H44B H 0.311192 0.645612 0.941084 0.082 Uiso 1 1 calc R U . . .
Cl5 Cl 0.5207(3) 0.9036(2) 0.57226(13) 0.0712(8) Uani 0.600(7) 1 d D . P A 1
Cl8 Cl 0.8188(3) 0.9030(2) 0.55958(12) 0.0712(8) Uani 0.600(7) 1 d D . P A 1


_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
Mn2 Cl4 2.4001(9) . ?
Mn2 Cl3 2.4042(9) . ?
Mn2 Cl2 2.6968(10) . ?
Mn2 N6 2.236(3) . ?
Mn2 N5 2.161(3) . ?
Mn1 Cl3 2.7218(10) . ?
Mn1 Cl2 2.4049(9) . ?
Mn1 Cl1 2.3984(9) . ?
Mn1 N3 2.233(3) . ?
Mn1 N1 2.162(3) . ?
Cl10 C44 1.724(6) . ?
Cl9 C44 1.744(6) . ?
Cl6 C43 1.800(8) . ?
Cl7 C43 1.678(8) . ?
N3 C8 1.349(4) . ?
N3 C12 1.337(4) . ?
N1 C2 1.330(4) . ?
N1 C20 1.355(4) . ?
N2 C20 1.356(4) . ?
N2 C7 1.327(4) . ?
N6 C34 1.337(4) . ?
N6 C30 1.350(4) . ?
N7 C29 1.356(5) . ?
N7 C28 1.324(5) . ?
N5 C22 1.328(4) . ?
N5 C29 1.357(4) . ?
N4 C14 1.348(5) . ?
N4 C18 1.333(6) . ?
N8 C37 1.336(5) . ?
N8 C40 1.345(6) . ?
C2 C8 1.488(4) . ?
C2 C3 1.417(5) . ?
C20 C21 1.417(5) . ?
C8 C9 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C22 C23 1.415(5) . ?
C22 C30 1.485(5) . ?
C7 C14 1.488(5) . ?
C7 C6 1.426(5) . ?
C21 C4 1.407(5) . ?
C21 C5 1.411(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(5) . ?
C12 C11 1.402(5) . ?
C12 C13 1.493(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.378(6) . ?
C29 C25 1.412(5) . ?
C4 H4 0.9500 . ?
C25 C24 1.418(5) . ?
C25 C26 1.410(5) . ?
C28 C27 1.421(5) . ?
C28 C37 1.488(5) . ?
C34 C33 1.400(5) . ?
C34 C35 1.489(6) . ?
C30 C31 1.389(5) . ?
C14 C15 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(5) . ?
C24 H24 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.387(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.367(6) . ?
C10 H10 0.9500 . ?
C37 C36 1.387(6) . ?
C6 H6 0.9500 . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C38 1.387(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C32 H32 0.9500 . ?
C40 C39 1.384(7) . ?
C40 C41 1.504(6) . ?
C18 C17 1.372(8) . ?
C18 C19 1.512(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(7) . ?
C39 H39 0.9500 . ?
C16 H16 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 Cl5 1.737(7) . ?
C43 Cl8 1.715(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?

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
Cl4 Mn2 Cl3 97.61(3) . . ?
Cl4 Mn2 Cl2 170.71(4) . . ?
Cl3 Mn2 Cl2 81.28(3) . . ?
N6 Mn2 Cl4 93.54(7) . . ?
N6 Mn2 Cl3 136.74(8) . . ?
N6 Mn2 Cl2 81.26(7) . . ?
N5 Mn2 Cl4 98.73(8) . . ?
N5 Mn2 Cl3 144.47(8) . . ?
N5 Mn2 Cl2 87.19(8) . . ?
N5 Mn2 N6 73.22(11) . . ?
Cl2 Mn1 Cl3 80.75(3) . . ?
Cl1 Mn1 Cl3 170.98(4) . . ?
Cl1 Mn1 Cl2 98.65(3) . . ?
N3 Mn1 Cl3 80.62(7) . . ?
N3 Mn1 Cl2 134.77(8) . . ?
N3 Mn1 Cl1 93.74(7) . . ?
N1 Mn1 Cl3 85.46(7) . . ?
N1 Mn1 Cl2 144.65(7) . . ?
N1 Mn1 Cl1 99.77(8) . . ?
N1 Mn1 N3 73.56(10) . . ?
Mn2 Cl3 Mn1 98.65(3) . . ?
Mn1 Cl2 Mn2 99.32(3) . . ?
C8 N3 Mn1 116.1(2) . . ?
C12 N3 Mn1 123.8(2) . . ?
C12 N3 C8 120.2(3) . . ?
C2 N1 Mn1 119.8(2) . . ?
C2 N1 C20 120.2(3) . . ?
C20 N1 Mn1 120.0(2) . . ?
C7 N2 C20 117.1(3) . . ?
C34 N6 Mn2 123.5(2) . . ?
C34 N6 C30 120.2(3) . . ?
C30 N6 Mn2 116.3(2) . . ?
C28 N7 C29 117.1(3) . . ?
C22 N5 Mn2 120.1(2) . . ?
C22 N5 C29 120.7(3) . . ?
C29 N5 Mn2 119.1(2) . . ?
C18 N4 C14 118.3(4) . . ?
C37 N8 C40 118.3(4) . . ?
N1 C2 C8 114.8(3) . . ?
N1 C2 C3 121.6(3) . . ?
C3 C2 C8 123.6(3) . . ?
N1 C20 N2 114.3(3) . . ?
N1 C20 C21 121.5(3) . . ?
N2 C20 C21 124.2(3) . . ?
N3 C8 C2 115.8(3) . . ?
N3 C8 C9 121.4(3) . . ?
C9 C8 C2 122.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.6 . . ?
N5 C22 C23 120.9(3) . . ?
N5 C22 C30 114.8(3) . . ?
C23 C22 C30 124.2(3) . . ?
N2 C7 C14 116.8(3) . . ?
N2 C7 C6 122.6(3) . . ?
C6 C7 C14 120.6(3) . . ?
C4 C21 C20 117.4(3) . . ?
C4 C21 C5 125.5(3) . . ?
C5 C21 C20 117.1(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
N3 C12 C11 121.0(3) . . ?
N3 C12 C13 116.3(3) . . ?
C11 C12 C13 122.7(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 C12 119.2(3) . . ?
C10 C11 H11 120.4 . . ?
N7 C29 N5 114.2(3) . . ?
N7 C29 C25 124.1(3) . . ?
N5 C29 C25 121.7(3) . . ?
C3 C4 C21 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C21 C4 H4 119.8 . . ?
C29 C25 C24 117.0(3) . . ?
C26 C25 C29 117.2(3) . . ?
C26 C25 C24 125.9(3) . . ?
N7 C28 C27 123.0(3) . . ?
N7 C28 C37 116.2(3) . . ?
C27 C28 C37 120.8(3) . . ?
N6 C34 C33 121.2(3) . . ?
N6 C34 C35 116.7(3) . . ?
C33 C34 C35 122.2(3) . . ?
N6 C30 C22 115.5(3) . . ?
N6 C30 C31 121.6(3) . . ?
C31 C30 C22 123.0(3) . . ?
N4 C14 C7 115.1(3) . . ?
N4 C14 C15 123.2(4) . . ?
C15 C14 C7 121.6(3) . . ?
C21 C5 H5 120.6 . . ?
C6 C5 C21 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 H9 120.7 . . ?
C34 C33 H33 120.6 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H33 120.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.1 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N8 C37 C28 115.5(4) . . ?
N8 C37 C36 123.0(4) . . ?
C36 C37 C28 121.5(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 119.9 . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.6 . . ?
C30 C31 H31 120.7 . . ?
C32 C31 C30 118.6(4) . . ?
C32 C31 H31 120.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36 120.8 . . ?
C38 C36 C37 118.5(4) . . ?
C38 C36 H36 120.8 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.2(4) . . ?
C16 C15 H15 120.9 . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N8 C40 C39 122.3(4) . . ?
N8 C40 C41 115.9(5) . . ?
C39 C40 C41 121.8(4) . . ?
N4 C18 C17 121.8(4) . . ?
N4 C18 C19 116.5(5) . . ?
C17 C18 C19 121.7(4) . . ?
C36 C38 H38 120.6 . . ?
C39 C38 C36 118.9(4) . . ?
C39 C38 H38 120.6 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 H16 120.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl6 C43 H43C 111.4 . . ?
Cl6 C43 H43D 111.4 . . ?
Cl7 C43 Cl6 101.6(4) . . ?
Cl7 C43 H43C 111.4 . . ?
Cl7 C43 H43D 111.4 . . ?
H43A C43 H43B 107.0 . . ?
H43C C43 H43D 109.3 . . ?
Cl5 C43 H43A 107.6 . . ?
Cl5 C43 H43B 107.6 . . ?
Cl8 C43 H43A 107.6 . . ?
Cl8 C43 H43B 107.6 . . ?
Cl8 C43 Cl5 119.0(4) . . ?
Cl10 C44 Cl9 112.2(3) . . ?
Cl10 C44 H44A 109.2 . . ?
Cl10 C44 H44B 109.2 . . ?
Cl9 C44 H44A 109.2 . . ?
Cl9 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?

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
Mn2 N6 C34 C33 -179.8(3) . . . . ?
Mn2 N6 C34 C35 -1.0(4) . . . . ?
Mn2 N6 C30 C22 -1.0(4) . . . . ?
Mn2 N6 C30 C31 179.0(3) . . . . ?
Mn2 N5 C22 C23 177.8(2) . . . . ?
Mn2 N5 C22 C30 -2.8(4) . . . . ?
Mn2 N5 C29 N7 4.2(4) . . . . ?
Mn2 N5 C29 C25 -176.8(2) . . . . ?
Mn1 N3 C8 C2 0.2(4) . . . . ?
Mn1 N3 C8 C9 179.3(2) . . . . ?
Mn1 N3 C12 C11 -178.5(2) . . . . ?
Mn1 N3 C12 C13 2.6(4) . . . . ?
Mn1 N1 C2 C8 -0.7(4) . . . . ?
Mn1 N1 C2 C3 179.4(2) . . . . ?
Mn1 N1 C20 N2 -1.6(4) . . . . ?
Mn1 N1 C20 C21 178.9(2) . . . . ?
N3 C8 C9 C10 -0.7(5) . . . . ?
N3 C12 C11 C10 -0.8(5) . . . . ?
N1 C2 C8 N3 0.4(4) . . . . ?
N1 C2 C8 C9 -178.8(3) . . . . ?
N1 C2 C3 C4 1.6(5) . . . . ?
N1 C20 C21 C4 1.6(5) . . . . ?
N1 C20 C21 C5 -178.3(3) . . . . ?
N2 C20 C21 C4 -177.8(3) . . . . ?
N2 C20 C21 C5 2.3(5) . . . . ?
N2 C7 C14 N4 -166.6(3) . . . . ?
N2 C7 C14 C15 11.4(5) . . . . ?
N2 C7 C6 C5 2.2(5) . . . . ?
N6 C34 C33 C32 1.0(6) . . . . ?
N6 C30 C31 C32 0.7(5) . . . . ?
N7 C29 C25 C24 177.8(3) . . . . ?
N7 C29 C25 C26 -1.9(5) . . . . ?
N7 C28 C27 C26 -1.6(6) . . . . ?
N7 C28 C37 N8 166.1(3) . . . . ?
N7 C28 C37 C36 -12.2(5) . . . . ?
N5 C22 C23 C24 -1.0(5) . . . . ?
N5 C22 C30 N6 2.4(4) . . . . ?
N5 C22 C30 C31 -177.5(3) . . . . ?
N5 C29 C25 C24 -1.1(5) . . . . ?
N5 C29 C25 C26 179.2(3) . . . . ?
N4 C14 C15 C16 -0.1(6) . . . . ?
N4 C18 C17 C16 0.2(7) . . . . ?
N8 C37 C36 C38 -1.7(6) . . . . ?
N8 C40 C39 C38 -2.2(7) . . . . ?
C2 N1 C20 N2 178.5(3) . . . . ?
C2 N1 C20 C21 -1.0(5) . . . . ?
C2 C8 C9 C10 178.4(3) . . . . ?
C2 C3 C4 C21 -0.9(5) . . . . ?
C20 N1 C2 C8 179.2(3) . . . . ?
C20 N1 C2 C3 -0.7(5) . . . . ?
C20 N2 C7 C14 177.0(3) . . . . ?
C20 N2 C7 C6 -1.1(5) . . . . ?
C20 C21 C4 C3 -0.6(5) . . . . ?
C20 C21 C5 C6 -1.1(5) . . . . ?
C8 N3 C12 C11 0.6(5) . . . . ?
C8 N3 C12 C13 -178.3(3) . . . . ?
C8 C2 C3 C4 -178.2(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C3 C2 C8 N3 -179.8(3) . . . . ?
C3 C2 C8 C9 1.0(5) . . . . ?
C22 N5 C29 N7 -178.6(3) . . . . ?
C22 N5 C29 C25 0.4(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C30 C31 C32 -179.3(3) . . . . ?
C7 N2 C20 N1 179.4(3) . . . . ?
C7 N2 C20 C21 -1.2(5) . . . . ?
C7 C14 C15 C16 -177.9(4) . . . . ?
C21 C5 C6 C7 -1.0(5) . . . . ?
C23 C22 C30 N6 -178.2(3) . . . . ?
C23 C22 C30 C31 1.8(5) . . . . ?
C12 N3 C8 C2 -179.0(3) . . . . ?
C12 N3 C8 C9 0.2(5) . . . . ?
C12 C11 C10 C9 0.2(5) . . . . ?
C29 N7 C28 C27 0.5(5) . . . . ?
C29 N7 C28 C37 -177.4(3) . . . . ?
C29 N5 C22 C23 0.7(5) . . . . ?
C29 N5 C22 C30 -179.9(3) . . . . ?
C29 C25 C24 C23 0.8(5) . . . . ?
C29 C25 C26 C27 0.7(5) . . . . ?
C4 C21 C5 C6 179.0(3) . . . . ?
C28 N7 C29 N5 -179.8(3) . . . . ?
C28 N7 C29 C25 1.3(5) . . . . ?
C28 C27 C26 C25 0.9(5) . . . . ?
C28 C37 C36 C38 176.4(3) . . . . ?
C34 N6 C30 C22 179.5(3) . . . . ?
C34 N6 C30 C31 -0.5(5) . . . . ?
C34 C33 C32 C31 -0.7(6) . . . . ?
C30 N6 C34 C33 -0.4(5) . . . . ?
C30 N6 C34 C35 178.4(3) . . . . ?
C30 C22 C23 C24 179.7(3) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C14 N4 C18 C17 -0.1(6) . . . . ?
C14 N4 C18 C19 179.9(4) . . . . ?
C14 C7 C6 C5 -175.9(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C5 C21 C4 C3 179.3(3) . . . . ?
C24 C25 C26 C27 -178.9(3) . . . . ?
C13 C12 C11 C10 178.1(3) . . . . ?
C27 C28 C37 N8 -11.9(5) . . . . ?
C27 C28 C37 C36 169.8(4) . . . . ?
C37 N8 C40 C39 1.0(6) . . . . ?
C37 N8 C40 C41 179.3(4) . . . . ?
C37 C28 C27 C26 176.2(3) . . . . ?
C37 C36 C38 C39 0.5(6) . . . . ?
C6 C7 C14 N4 11.6(5) . . . . ?
C6 C7 C14 C15 -170.4(3) . . . . ?
C26 C25 C24 C23 -179.5(4) . . . . ?
C35 C34 C33 C32 -177.7(4) . . . . ?
C36 C38 C39 C40 1.3(6) . . . . ?
C40 N8 C37 C28 -177.2(3) . . . . ?
C40 N8 C37 C36 1.0(6) . . . . ?
C18 N4 C14 C7 177.9(3) . . . . ?
C18 N4 C14 C15 0.0(5) . . . . ?
C18 C17 C16 C15 -0.3(7) . . . . ?
C41 C40 C39 C38 179.6(4) . . . . ?
C19 C18 C17 C16 -179.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.428
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_MeL2Mn2-Helicate-MXData
_database_code_depnum_ccdc_archive 'CCDC 2266513'
loop_
_audit_author_name
_audit_author_address
'Michael Stevens'
;Australian National University
Australia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-26
_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         '5(C20 H16 Mn N4), [+ solvents]'
_chemical_formula_sum            'C100 H80 Mn5 N20'
_chemical_formula_weight         1836.54
_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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.545(6)
_cell_length_b                   12.893(3)
_cell_length_c                   22.833(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.52(3)
_cell_angle_gamma                90
_cell_volume                     8705(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1457
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      1.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5652
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3780
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            78241
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.119
_diffrn_reflns_theta_min         0.689
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19441
_reflns_number_total             25666
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_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         1.198
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         25666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.042
_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)+(0.1319P)²+1.6254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C16(H16), C28(H28), C25(H25), C29(H29), C12(H12),
 C24(H24), C36(H36), C38(H38), C5(H5), C3(H3), C4(H4), C32(H32), C37(H37),
 C13(H13), C23(H23), C33(H33), C9(H9), C8(H8), C48(H48), C52(H52), C63(H63),
 C53(H53), C65(H65), C49(H49), C45(H45), C78(H78), C72(H72), C69(H69), C68(H68),
  C73(H73), C64(H64), C56(H56), C44(H44), C43(H43), C76(H76), C58(H58),
 C57(H57), C77(H77), C96(H96), C95(H95), C94(H94), C83(H83), C85(H85), C84(H84),
  C99(H99), C100(H100), C89(H89), C88(H88)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C61(H61A,H61B,H61C), C80(H80A,H80B,H80C), C60(H60A,
 H60B,H60C), C92(H92A,H92B,H92C), C81(H81A,H81B,H81C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.13982(2) 0.11997(4) 0.21865(2) 0.04602(11) Uani 1 1 d . . . . .
Mn2 Mn 0.10740(2) 0.26074(4) 0.31497(2) 0.04990(12) Uani 1 1 d . . . . .
N7 N 0.14606(9) 0.2725(2) 0.19404(12) 0.0495(6) Uani 1 1 d . . . . .
N6 N 0.15735(8) 0.3422(2) 0.28984(12) 0.0473(5) Uani 1 1 d . . . . .
N8 N 0.11459(9) 0.1103(2) 0.12288(12) 0.0535(6) Uani 1 1 d . . . . .
N5 N 0.14281(9) 0.3269(2) 0.40038(13) 0.0532(6) Uani 1 1 d . . . . .
N1 N 0.11950(8) 0.0219(2) 0.27803(12) 0.0476(5) Uani 1 1 d . . . . .
N2 N 0.06843(8) 0.1293(2) 0.30597(12) 0.0515(6) Uani 1 1 d . . . . .
N3 N 0.19356(8) 0.0095(2) 0.23661(11) 0.0456(5) Uani 1 1 d . . . . .
N4 N 0.04347(10) 0.3259(3) 0.31640(16) 0.0663(8) Uani 1 1 d . . . . .
C18 C 0.26240(10) -0.0674(3) 0.22721(13) 0.0503(7) Uani 1 1 d . . . . .
H18 H 0.289643 -0.061912 0.216228 0.060 Uiso 1 1 calc R U . . .
C19 C 0.23273(10) 0.0122(2) 0.21773(12) 0.0446(6) Uani 1 1 d . . . . .
C27 C 0.17884(10) 0.4146(2) 0.33293(16) 0.0510(7) Uani 1 1 d . . . . .
C31 C 0.16038(9) 0.3533(2) 0.23158(14) 0.0472(6) Uani 1 1 d . . . . .
C17 C 0.21249(11) -0.1645(3) 0.27202(15) 0.0532(7) Uani 1 1 d . . . . .
H17 H 0.204819 -0.224986 0.289298 0.064 Uiso 1 1 calc R U . . .
C26 C 0.17455(10) 0.3978(3) 0.39395(16) 0.0525(7) Uani 1 1 d . . . . .
C30 C 0.17757(11) 0.4467(3) 0.21140(17) 0.0554(7) Uani 1 1 d . . . . .
C35 C 0.12270(11) 0.2005(3) 0.09424(15) 0.0563(8) Uani 1 1 d . . . . .
C20 C 0.23957(11) 0.1059(3) 0.18300(14) 0.0521(7) Uani 1 1 d . . . . .
H20A H 0.233647 0.166946 0.203790 0.078 Uiso 1 1 calc R U . . .
H20B H 0.219268 0.103595 0.143402 0.078 Uiso 1 1 calc R U . . .
H20C H 0.270207 0.107459 0.179389 0.078 Uiso 1 1 calc R U . . .
C16 C 0.25126(12) -0.1597(3) 0.25425(14) 0.0538(7) Uani 1 1 d . . . . .
H16 H 0.270649 -0.216460 0.259644 0.065 Uiso 1 1 calc R U . . .
C34 C 0.14056(11) 0.2848(3) 0.13136(15) 0.0548(7) Uani 1 1 d . . . . .
C14 C 0.14246(11) -0.0744(3) 0.28479(15) 0.0510(7) Uani 1 1 d . . . . .
C28 C 0.19851(12) 0.5024(3) 0.31592(18) 0.0580(8) Uani 1 1 d . . . . .
H28 H 0.212975 0.549869 0.345054 0.070 Uiso 1 1 calc R U . . .
C11 C 0.08301(10) 0.0322(3) 0.30160(14) 0.0493(6) Uani 1 1 d . . . . .
C25 C 0.19972(12) 0.4520(3) 0.44430(18) 0.0598(8) Uani 1 1 d . . . . .
H25 H 0.221786 0.499050 0.440021 0.072 Uiso 1 1 calc R U . . .
C22 C 0.13455(11) 0.3120(3) 0.45523(16) 0.0567(8) Uani 1 1 d . . . . .
C7 C 0.02716(10) 0.1454(3) 0.32092(16) 0.0574(8) Uani 1 1 d . . . . .
C10 C 0.06161(11) -0.0556(3) 0.32055(16) 0.0589(8) Uani 1 1 d . . . . .
C29 C 0.19666(12) 0.5199(3) 0.25506(19) 0.0616(9) Uani 1 1 d . . . . .
H29 H 0.208303 0.581071 0.243567 0.074 Uiso 1 1 calc R U . . .
C12 C 0.08289(14) -0.1510(3) 0.3229(2) 0.0718(10) Uani 1 1 d . . . . .
H12 H 0.069354 -0.209554 0.334413 0.086 Uiso 1 1 calc R U . . .
C24 C 0.19170(13) 0.4354(3) 0.49964(18) 0.0651(9) Uani 1 1 d . . . . .
H24 H 0.208468 0.470798 0.533357 0.078 Uiso 1 1 calc R U . . .
C36 C 0.09286(14) 0.1182(4) -0.00280(16) 0.0717(11) Uani 1 1 d . . . . .
H36 H 0.085793 0.119768 -0.044844 0.086 Uiso 1 1 calc R U . . .
C38 C 0.08338(13) 0.0297(4) 0.02747(18) 0.0708(11) Uani 1 1 d . . . . .
H38 H 0.068754 -0.026578 0.005559 0.085 Uiso 1 1 calc R U . . .
C21 C 0.09771(13) 0.2375(3) 0.45889(17) 0.0625(9) Uani 1 1 d . . . . .
H21A H 0.100112 0.176435 0.435819 0.094 Uiso 1 1 calc R U . . .
H21B H 0.068834 0.269578 0.442850 0.094 Uiso 1 1 calc R U . . .
H21C H 0.100577 0.218636 0.500363 0.094 Uiso 1 1 calc R U . . .
C5 C -0.02803(13) 0.2786(4) 0.3363(2) 0.0751(12) Uani 1 1 d . . . . .
H5 H -0.048252 0.227650 0.341599 0.090 Uiso 1 1 calc R U . . .
C2 C 0.03312(13) 0.4274(3) 0.3204(2) 0.0763(12) Uani 1 1 d . . . . .
C1 C 0.06809(15) 0.5047(3) 0.3141(3) 0.0938(17) Uani 1 1 d . . . . .
H1A H 0.089398 0.514132 0.352491 0.141 Uiso 1 1 calc R U . . .
H1B H 0.053734 0.569650 0.300557 0.141 Uiso 1 1 calc R U . . .
H1C H 0.083600 0.479888 0.285097 0.141 Uiso 1 1 calc R U . . .
C3 C -0.00768(15) 0.4567(4) 0.3316(3) 0.0983(18) Uani 1 1 d . . . . .
H3 H -0.014618 0.526613 0.333534 0.118 Uiso 1 1 calc R U . . .
C4 C -0.03830(14) 0.3816(4) 0.3399(2) 0.0881(15) Uani 1 1 d . . . . .
H4 H -0.065543 0.401084 0.347934 0.106 Uiso 1 1 calc R U . . .
C15 C 0.18320(10) -0.0767(2) 0.26433(14) 0.0479(6) Uani 1 1 d . . . . .
C32 C 0.17264(13) 0.4572(3) 0.14873(18) 0.0653(9) Uani 1 1 d . . . . .
H32 H 0.182191 0.517645 0.133473 0.078 Uiso 1 1 calc R U . . .
C37 C 0.11255(13) 0.2020(4) 0.02994(16) 0.0677(10) Uani 1 1 d . . . . .
H37 H 0.119369 0.260473 0.010070 0.081 Uiso 1 1 calc R U . . .
C13 C 0.12460(13) -0.1605(3) 0.30800(19) 0.0653(9) Uani 1 1 d . . . . .
H13 H 0.140158 -0.223164 0.313523 0.078 Uiso 1 1 calc R U . . .
C23 C 0.15834(12) 0.3655(3) 0.50561(17) 0.0630(9) Uani 1 1 d . . . . .
H23 H 0.152162 0.354887 0.543026 0.076 Uiso 1 1 calc R U . . .
C33 C 0.15377(13) 0.3786(3) 0.11004(18) 0.0674(10) Uani 1 1 d . . . . .
H33 H 0.149664 0.387857 0.068618 0.081 Uiso 1 1 calc R U . . .
C9 C 0.02057(12) -0.0372(4) 0.33662(19) 0.0684(10) Uani 1 1 d . . . . .
H9 H 0.004894 -0.092341 0.347965 0.082 Uiso 1 1 calc R U . . .
C8 C 0.00370(12) 0.0613(3) 0.33563(18) 0.0641(9) Uani 1 1 d . . . . .
H8 H -0.023899 0.072015 0.344949 0.077 Uiso 1 1 calc R U . . .
C39 C 0.09574(11) 0.0263(3) 0.08958(16) 0.0587(8) Uani 1 1 d . . . . .
C40 C 0.09157(13) -0.0699(3) 0.12375(18) 0.0658(9) Uani 1 1 d . . . . .
H40A H 0.120978 -0.099808 0.139243 0.099 Uiso 1 1 calc R U . . .
H40B H 0.072493 -0.118540 0.097305 0.099 Uiso 1 1 calc R U . . .
H40C H 0.078557 -0.053328 0.156752 0.099 Uiso 1 1 calc R U . . .
C6 C 0.01334(12) 0.2510(3) 0.32450(19) 0.0639(9) Uani 1 1 d . . . . .
Mn3 Mn 0.30772(2) 0.26125(3) 0.52765(2) 0.03321(9) Uani 1 1 d . . . . .
Mn4 Mn 0.33274(2) 0.49777(3) 0.51727(2) 0.03429(9) Uani 1 1 d . . . . .
N9 N 0.24354(7) 0.19317(17) 0.48732(9) 0.0372(4) Uani 1 1 d . . . . .
N10 N 0.29983(7) 0.29437(15) 0.43680(9) 0.0333(4) Uani 1 1 d . . . . .
N11 N 0.35348(7) 0.42367(15) 0.45057(9) 0.0342(4) Uani 1 1 d . . . . .
N12 N 0.39851(7) 0.56299(16) 0.52741(10) 0.0383(4) Uani 1 1 d . . . . .
N13 N 0.28732(7) 0.62385(16) 0.49943(10) 0.0373(4) Uani 1 1 d . . . . .
N14 N 0.30399(8) 0.48457(16) 0.58801(9) 0.0369(4) Uani 1 1 d . . . . .
N15 N 0.32788(7) 0.31768(16) 0.61481(9) 0.0357(4) Uani 1 1 d . . . . .
N16 N 0.33880(7) 0.12487(16) 0.57757(9) 0.0340(4) Uani 1 1 d . . . . .
C51 C 0.32781(8) 0.35455(18) 0.41297(10) 0.0339(4) Uani 1 1 d . . . . .
C47 C 0.26706(9) 0.23390(19) 0.39808(11) 0.0353(5) Uani 1 1 d . . . . .
C54 C 0.38962(9) 0.4731(2) 0.43409(12) 0.0386(5) Uani 1 1 d . . . . .
C67 C 0.34644(9) 0.24453(19) 0.65951(11) 0.0368(5) Uani 1 1 d . . . . .
C59 C 0.42118(9) 0.62679(19) 0.57206(14) 0.0439(6) Uani 1 1 d . . . . .
C48 C 0.26562(9) 0.2288(2) 0.33689(11) 0.0387(5) Uani 1 1 d . . . . .
H48 H 0.243385 0.189131 0.311294 0.046 Uiso 1 1 calc R U . . .
C79 C 0.27653(9) 0.6860(2) 0.44952(12) 0.0403(5) Uani 1 1 d . . . . .
C50 C 0.32991(9) 0.34590(19) 0.35115(11) 0.0372(5) Uani 1 1 d . . . . .
C62 C 0.34077(8) 0.0281(2) 0.55572(11) 0.0368(5) Uani 1 1 d . . . . .
C52 C 0.36456(10) 0.4005(2) 0.33435(12) 0.0432(6) Uani 1 1 d . . . . .
H52 H 0.367050 0.396873 0.294630 0.052 Uiso 1 1 calc R U . . .
C63 C 0.35990(10) -0.0536(2) 0.59276(12) 0.0434(5) Uani 1 1 d . . . . .
H63 H 0.360414 -0.120002 0.577047 0.052 Uiso 1 1 calc R U . . .
C53 C 0.39519(9) 0.4598(2) 0.37622(13) 0.0429(6) Uani 1 1 d . . . . .
H53 H 0.419518 0.490770 0.365380 0.051 Uiso 1 1 calc R U . . .
C65 C 0.37608(10) 0.0624(2) 0.67670(12) 0.0428(5) Uani 1 1 d . . . . .
H65 H 0.388554 0.075572 0.717523 0.051 Uiso 1 1 calc R U . . .
C49 C 0.29691(10) 0.2820(2) 0.31334(12) 0.0414(5) Uani 1 1 d . . . . .
H49 H 0.296174 0.275569 0.272533 0.050 Uiso 1 1 calc R U . . .
C45 C 0.20421(10) 0.1072(2) 0.39529(13) 0.0454(6) Uani 1 1 d . . . . .
H45 H 0.199940 0.097072 0.353908 0.055 Uiso 1 1 calc R U . . .
C78 C 0.24900(10) 0.7706(2) 0.44650(14) 0.0475(6) Uani 1 1 d . . . . .
H78 H 0.241781 0.811387 0.411835 0.057 Uiso 1 1 calc R U . . .
C72 C 0.29248(10) 0.5257(2) 0.70293(12) 0.0446(6) Uani 1 1 d . . . . .
H72 H 0.289226 0.540555 0.741470 0.054 Uiso 1 1 calc R U . . .
C69 C 0.33428(11) 0.3600(2) 0.73693(12) 0.0466(6) Uani 1 1 d . . . . .
H69 H 0.336611 0.373233 0.777632 0.056 Uiso 1 1 calc R U . . .
C68 C 0.35081(10) 0.2677(2) 0.71961(12) 0.0441(6) Uani 1 1 d . . . . .
H68 H 0.365104 0.220698 0.749120 0.053 Uiso 1 1 calc R U . . .
C73 C 0.27619(10) 0.5942(2) 0.65636(13) 0.0444(6) Uani 1 1 d . . . . .
H73 H 0.260714 0.653139 0.663400 0.053 Uiso 1 1 calc R U . . .
C64 C 0.37842(10) -0.0343(2) 0.65421(13) 0.0456(6) Uani 1 1 d . . . . .
H64 H 0.392309 -0.087514 0.679626 0.055 Uiso 1 1 calc R U . . .
C56 C 0.45826(10) 0.5839(2) 0.47705(16) 0.0498(7) Uani 1 1 d . . . . .
H56 H 0.470136 0.570616 0.444075 0.060 Uiso 1 1 calc R U . . .
C44 C 0.17871(10) 0.0535(2) 0.42646(14) 0.0505(6) Uani 1 1 d . . . . .
H44 H 0.157378 0.005553 0.406537 0.061 Uiso 1 1 calc R U . . .
C43 C 0.18487(11) 0.0710(3) 0.48855(14) 0.0518(7) Uani 1 1 d . . . . .
H43 H 0.167290 0.035712 0.509911 0.062 Uiso 1 1 calc R U . . .
C41 C 0.22589(11) 0.1620(3) 0.58388(13) 0.0544(7) Uani 1 1 d . . . . .
H41A H 0.255659 0.138301 0.603955 0.082 Uiso 1 1 calc R U . . .
H41B H 0.203920 0.126245 0.599946 0.082 Uiso 1 1 calc R U . . .
H41C H 0.223748 0.235259 0.590308 0.082 Uiso 1 1 calc R U . . .
C74 C 0.28254(9) 0.5766(2) 0.59845(12) 0.0390(5) Uani 1 1 d . . . . .
C70 C 0.31394(9) 0.4336(2) 0.69282(11) 0.0409(5) Uani 1 1 d . . . . .
C55 C 0.41616(9) 0.5413(2) 0.47945(13) 0.0405(5) Uani 1 1 d . . . . .
C75 C 0.27045(9) 0.6461(2) 0.54871(12) 0.0391(5) Uani 1 1 d . . . . .
C66 C 0.35467(8) 0.1431(2) 0.63808(11) 0.0366(5) Uani 1 1 d . . . . .
C46 C 0.23720(9) 0.17835(19) 0.42667(11) 0.0374(5) Uani 1 1 d . . . . .
C71 C 0.31557(9) 0.41168(19) 0.63198(11) 0.0360(5) Uani 1 1 d . . . . .
C61 C 0.32027(10) 0.0115(2) 0.48989(12) 0.0409(5) Uani 1 1 d . . . . .
H61A H 0.288030 0.005923 0.482847 0.061 Uiso 1 1 calc R U . . .
H61B H 0.332065 -0.051182 0.477067 0.061 Uiso 1 1 calc R U . . .
H61C H 0.327533 0.069098 0.467382 0.061 Uiso 1 1 calc R U . . .
C80 C 0.29721(10) 0.6545(2) 0.39891(13) 0.0457(6) Uani 1 1 d . . . . .
H80A H 0.329521 0.660453 0.412132 0.068 Uiso 1 1 calc R U . . .
H80B H 0.286128 0.699045 0.364700 0.068 Uiso 1 1 calc R U . . .
H80C H 0.289171 0.584017 0.387620 0.068 Uiso 1 1 calc R U . . .
C76 C 0.24229(11) 0.7341(2) 0.54647(15) 0.0510(7) Uani 1 1 d . . . . .
H76 H 0.230873 0.750506 0.579437 0.061 Uiso 1 1 calc R U . . .
C42 C 0.21712(10) 0.1408(2) 0.51776(12) 0.0450(6) Uani 1 1 d . . . . .
C60 C 0.39826(10) 0.6493(2) 0.62207(15) 0.0503(6) Uani 1 1 d . . . . .
H60A H 0.369632 0.682117 0.605369 0.075 Uiso 1 1 calc R U . . .
H60B H 0.417004 0.694613 0.651263 0.075 Uiso 1 1 calc R U . . .
H60C H 0.393572 0.585601 0.641372 0.075 Uiso 1 1 calc R U . . .
C58 C 0.46279(10) 0.6677(2) 0.57172(16) 0.0526(7) Uani 1 1 d . . . . .
H58 H 0.478213 0.709937 0.603182 0.063 Uiso 1 1 calc R U . . .
C57 C 0.48133(10) 0.6446(2) 0.52334(17) 0.0547(8) Uani 1 1 d . . . . .
H57 H 0.509584 0.670716 0.522694 0.066 Uiso 1 1 calc R U . . .
C77 C 0.23193(12) 0.7947(2) 0.49579(16) 0.0544(7) Uani 1 1 d . . . . .
H77 H 0.213384 0.852400 0.494290 0.065 Uiso 1 1 calc R U . . .
Mn5 Mn 0.50811(2) 0.08456(3) 0.68379(2) 0.03233(9) Uani 1 1 d . . . . .
N17 N 0.46369(6) 0.11488(14) 0.59788(8) 0.0304(4) Uani 1 1 d . . . . .
N18 N 0.48635(7) 0.23062(14) 0.69831(9) 0.0314(4) Uani 1 1 d . . . . .
N19 N 0.57270(7) 0.05864(16) 0.66393(9) 0.0359(4) Uani 1 1 d . . . . .
N20 N 0.52523(8) -0.05950(15) 0.72048(9) 0.0382(4) Uani 1 1 d . . . . .
C93 C 0.45235(8) 0.05001(18) 0.54980(10) 0.0326(4) Uani 1 1 d . . . . .
C97 C 0.45073(8) 0.21676(17) 0.59163(10) 0.0308(4) Uani 1 1 d . . . . .
C102 C 0.500000 0.2858(2) 0.750000 0.0327(6) Uani 1 2 d S T P . .
C91 C 0.500000 -0.1149(3) 0.750000 0.0401(8) Uani 1 2 d S T P . .
C96 C 0.42542(8) 0.25355(18) 0.53490(11) 0.0336(4) Uani 1 1 d . . . . .
H96 H 0.415887 0.322264 0.530670 0.040 Uiso 1 1 calc R U . . .
C98 C 0.46464(8) 0.28152(17) 0.64444(10) 0.0330(4) Uani 1 1 d . . . . .
C95 C 0.41495(8) 0.18802(19) 0.48620(11) 0.0347(4) Uani 1 1 d . . . . .
H95 H 0.399068 0.212492 0.448551 0.042 Uiso 1 1 calc R U . . .
C94 C 0.42834(8) 0.08351(19) 0.49346(11) 0.0354(5) Uani 1 1 d . . . . .
H94 H 0.421174 0.037826 0.460934 0.043 Uiso 1 1 calc R U . . .
C92 C 0.46751(9) -0.06055(19) 0.56079(11) 0.0391(5) Uani 1 1 d . . . . .
H92A H 0.499944 -0.063123 0.572647 0.059 Uiso 1 1 calc R U . . .
H92B H 0.456674 -0.099973 0.524360 0.059 Uiso 1 1 calc R U . . .
H92C H 0.455599 -0.089302 0.592379 0.059 Uiso 1 1 calc R U . . .
C86 C 0.58767(10) -0.0422(2) 0.67597(11) 0.0405(5) Uani 1 1 d . . . . .
C101 C 0.500000 0.3966(3) 0.750000 0.0436(8) Uani 1 2 d S T P . .
C81 C 0.57846(10) 0.2335(2) 0.62780(13) 0.0429(5) Uani 1 1 d . . . . .
H81A H 0.572549 0.263381 0.663553 0.064 Uiso 1 1 calc R U . . .
H81B H 0.550702 0.228325 0.596884 0.064 Uiso 1 1 calc R U . . .
H81C H 0.599365 0.276565 0.613787 0.064 Uiso 1 1 calc R U . . .
C90 C 0.500000 -0.2263(3) 0.750000 0.0513(11) Uani 1 2 d S T P . .
C83 C 0.64016(10) 0.1005(2) 0.63402(13) 0.0464(6) Uani 1 1 d . . . . .
H83 H 0.657628 0.149064 0.619979 0.056 Uiso 1 1 calc R U . . .
C85 C 0.62980(11) -0.0714(2) 0.66669(12) 0.0480(7) Uani 1 1 d . . . . .
H85 H 0.639784 -0.139420 0.673965 0.058 Uiso 1 1 calc R U . . .
C84 C 0.65594(10) -0.0010(2) 0.64722(13) 0.0493(7) Uani 1 1 d . . . . .
H84 H 0.684263 -0.020005 0.642641 0.059 Uiso 1 1 calc R U . . .
C99 C 0.46132(10) 0.38846(19) 0.64338(12) 0.0432(6) Uani 1 1 d . . . . .
H99 H 0.446576 0.422023 0.607851 0.052 Uiso 1 1 calc R U . . .
C100 C 0.47983(12) 0.4460(2) 0.69488(13) 0.0512(7) Uani 1 1 d . . . . .
H100 H 0.478908 0.518017 0.693022 0.061 Uiso 1 1 calc R U . . .
C89 C 0.53315(15) -0.2742(2) 0.72609(13) 0.0608(9) Uani 1 1 d . . . . .
H89 H 0.534915 -0.346224 0.725558 0.073 Uiso 1 1 calc R U . . .
C88 C 0.56287(13) -0.2163(2) 0.70356(13) 0.0543(8) Uani 1 1 d . . . . .
H88 H 0.585784 -0.249188 0.690436 0.065 Uiso 1 1 calc R U . . .
C82 C 0.59835(9) 0.1276(2) 0.64213(11) 0.0379(5) Uani 1 1 d . . . . .
C87 C 0.55911(10) -0.10867(19) 0.70014(11) 0.0427(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N7 2.068(3) . ?
Mn1 N8 2.132(3) . ?
Mn1 N1 2.060(3) . ?
Mn1 N3 2.134(3) . ?
Mn2 N6 2.049(2) . ?
Mn2 N5 2.155(3) . ?
Mn2 N2 2.051(3) . ?
Mn2 N4 2.134(3) . ?
N7 C31 1.350(4) . ?
N7 C34 1.407(4) . ?
N6 C27 1.395(4) . ?
N6 C31 1.364(4) . ?
N8 C35 1.387(5) . ?
N8 C39 1.364(5) . ?
N5 C26 1.367(4) . ?
N5 C22 1.352(4) . ?
N1 C14 1.416(4) . ?
N1 C11 1.360(4) . ?
N2 C11 1.341(4) . ?
N2 C7 1.401(4) . ?
N3 C19 1.370(4) . ?
N3 C15 1.356(4) . ?
N4 C2 1.354(5) . ?
N4 C6 1.378(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.350(4) . ?
C18 C16 1.421(5) . ?
C19 C20 1.488(4) . ?
C27 C26 1.448(5) . ?
C27 C28 1.382(5) . ?
C31 C30 1.434(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.346(5) . ?
C17 C15 1.426(4) . ?
C26 C25 1.400(5) . ?
C30 C29 1.390(5) . ?
C30 C32 1.407(5) . ?
C35 C34 1.402(5) . ?
C35 C37 1.423(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C16 H16 0.9300 . ?
C34 C33 1.400(5) . ?
C14 C15 1.435(4) . ?
C14 C13 1.398(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.395(5) . ?
C11 C10 1.427(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.363(5) . ?
C22 C21 1.498(5) . ?
C22 C23 1.381(5) . ?
C7 C8 1.386(5) . ?
C7 C6 1.434(5) . ?
C10 C12 1.387(6) . ?
C10 C9 1.412(5) . ?
C29 H29 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.403(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.393(5) . ?
C36 H36 0.9300 . ?
C36 C38 1.401(7) . ?
C36 C37 1.365(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.372(7) . ?
C5 C6 1.402(5) . ?
C2 C1 1.495(6) . ?
C2 C3 1.386(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.392(7) . ?
C4 H4 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.373(6) . ?
C37 H37 0.9300 . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C33 H33 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.368(6) . ?
C8 H8 0.9300 . ?
C39 C40 1.487(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Mn3 N9 2.134(2) . ?
Mn3 N10 2.072(2) . ?
Mn3 N15 2.063(2) . ?
Mn3 N16 2.179(2) . ?
Mn4 N11 2.029(2) . ?
Mn4 N12 2.136(2) . ?
Mn4 N13 2.110(2) . ?
Mn4 N14 2.030(2) . ?
N9 C46 1.363(3) . ?
N9 C42 1.368(3) . ?
N10 C51 1.365(3) . ?
N10 C47 1.396(3) . ?
N11 C51 1.345(3) . ?
N11 C54 1.405(3) . ?
N12 C59 1.357(4) . ?
N12 C55 1.365(4) . ?
N13 C79 1.364(3) . ?
N13 C75 1.380(3) . ?
N14 C74 1.404(3) . ?
N14 C71 1.356(3) . ?
N15 C67 1.401(3) . ?
N15 C71 1.356(3) . ?
N16 C62 1.350(3) . ?
N16 C66 1.365(3) . ?
C51 C50 1.433(3) . ?
C47 C48 1.388(3) . ?
C47 C46 1.439(3) . ?
C54 C53 1.384(4) . ?
C54 C55 1.443(4) . ?
C67 C68 1.378(3) . ?
C67 C66 1.440(4) . ?
C59 C60 1.510(4) . ?
C59 C58 1.378(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.390(4) . ?
C79 C78 1.368(4) . ?
C79 C80 1.505(4) . ?
C50 C52 1.402(4) . ?
C50 C49 1.416(4) . ?
C62 C63 1.385(4) . ?
C62 C61 1.492(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.397(4) . ?
C53 H53 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.356(4) . ?
C65 C66 1.414(3) . ?
C49 H49 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.368(4) . ?
C45 C46 1.417(4) . ?
C78 H78 0.9300 . ?
C78 C77 1.389(5) . ?
C72 H72 0.9300 . ?
C72 C73 1.376(4) . ?
C72 C70 1.403(4) . ?
C69 H69 0.9300 . ?
C69 C68 1.388(4) . ?
C69 C70 1.410(4) . ?
C68 H68 0.9300 . ?
C73 H73 0.9300 . ?
C73 C74 1.402(4) . ?
C64 H64 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.412(4) . ?
C56 C57 1.361(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.401(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.377(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C42 1.491(4) . ?
C74 C75 1.421(4) . ?
C70 C71 1.431(3) . ?
C75 C76 1.417(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C76 H76 0.9300 . ?
C76 C77 1.367(5) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C57 1.394(5) . ?
C57 H57 0.9300 . ?
C77 H77 0.9300 . ?
Mn5 Mn5 3.1841(10) 2_656 ?
Mn5 N17 2.123(2) . ?
Mn5 N18 2.0515(19) . ?
Mn5 N19 2.158(2) . ?
Mn5 N20 2.051(2) . ?
N17 C93 1.354(3) . ?
N17 C97 1.369(3) . ?
N18 C102 1.351(2) . ?
N18 C98 1.405(3) . ?
N19 C86 1.383(3) . ?
N19 C82 1.359(3) . ?
N20 C91 1.348(3) . ?
N20 C87 1.389(4) . ?
C93 C94 1.381(3) . ?
C93 C92 1.500(3) . ?
C97 C96 1.414(3) . ?
C97 C98 1.441(3) . ?
C102 C101 1.428(5) . ?
C91 C90 1.437(5) . ?
C96 H96 0.9300 . ?
C96 C95 1.369(3) . ?
C98 C99 1.382(3) . ?
C95 H95 0.9300 . ?
C95 C94 1.406(3) . ?
C94 H94 0.9300 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C86 C85 1.407(4) . ?
C86 C87 1.429(4) . ?
C101 C100 1.407(3) . ?
C101 C100 1.407(3) 2_656 ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C81 C82 1.496(4) . ?
C90 C89 1.408(4) . ?
C90 C89 1.408(4) 2_656 ?
C83 H83 0.9300 . ?
C83 C84 1.401(4) . ?
C83 C82 1.380(4) . ?
C85 H85 0.9300 . ?
C85 C84 1.355(5) . ?
C84 H84 0.9300 . ?
C99 H99 0.9300 . ?
C99 C100 1.385(4) . ?
C100 H100 0.9300 . ?
C89 H89 0.9300 . ?
C89 C88 1.372(5) . ?
C88 H88 0.9300 . ?
C88 C87 1.393(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
N7 Mn1 N8 79.13(11) . . ?
N7 Mn1 N3 124.63(10) . . ?
N8 Mn1 N3 102.75(10) . . ?
N1 Mn1 N7 145.71(10) . . ?
N1 Mn1 N8 123.23(11) . . ?
N1 Mn1 N3 78.94(10) . . ?
N6 Mn2 N5 79.08(10) . . ?
N6 Mn2 N2 148.16(10) . . ?
N6 Mn2 N4 123.44(12) . . ?
N2 Mn2 N5 124.37(11) . . ?
N2 Mn2 N4 79.41(12) . . ?
N4 Mn2 N5 94.82(12) . . ?
C31 N7 Mn1 126.8(2) . . ?
C31 N7 C34 119.7(3) . . ?
C34 N7 Mn1 112.8(2) . . ?
C27 N6 Mn2 113.4(2) . . ?
C31 N6 Mn2 124.3(2) . . ?
C31 N6 C27 118.9(3) . . ?
C35 N8 Mn1 111.9(2) . . ?
C39 N8 Mn1 127.7(3) . . ?
C39 N8 C35 120.2(3) . . ?
C26 N5 Mn2 112.1(2) . . ?
C22 N5 Mn2 127.9(2) . . ?
C22 N5 C26 119.8(3) . . ?
C14 N1 Mn1 112.80(19) . . ?
C11 N1 Mn1 127.8(2) . . ?
C11 N1 C14 118.4(3) . . ?
C11 N2 Mn2 125.7(2) . . ?
C11 N2 C7 119.5(3) . . ?
C7 N2 Mn2 112.9(2) . . ?
C19 N3 Mn1 127.8(2) . . ?
C15 N3 Mn1 112.3(2) . . ?
C15 N3 C19 119.5(3) . . ?
C2 N4 Mn2 127.7(3) . . ?
C2 N4 C6 119.5(3) . . ?
C6 N4 Mn2 111.8(3) . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C16 118.8(3) . . ?
C16 C18 H18 120.6 . . ?
N3 C19 C20 116.0(3) . . ?
C18 C19 N3 122.3(3) . . ?
C18 C19 C20 121.6(3) . . ?
N6 C27 C26 116.0(3) . . ?
C28 C27 N6 120.7(3) . . ?
C28 C27 C26 122.9(3) . . ?
N7 C31 N6 116.6(3) . . ?
N7 C31 C30 122.0(3) . . ?
N6 C31 C30 121.4(3) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C15 119.9(3) . . ?
C15 C17 H17 120.0 . . ?
N5 C26 C27 116.2(3) . . ?
N5 C26 C25 120.3(3) . . ?
C25 C26 C27 123.5(3) . . ?
C29 C30 C31 117.4(3) . . ?
C29 C30 C32 125.6(3) . . ?
C32 C30 C31 116.9(3) . . ?
N8 C35 C34 117.0(3) . . ?
N8 C35 C37 118.6(4) . . ?
C34 C35 C37 124.4(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C16 H16 120.2 . . ?
C17 C16 C18 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C35 C34 N7 117.2(3) . . ?
C33 C34 N7 118.6(3) . . ?
C33 C34 C35 124.2(3) . . ?
N1 C14 C15 115.4(3) . . ?
C13 C14 N1 120.5(3) . . ?
C13 C14 C15 124.0(3) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
N1 C11 C10 121.7(3) . . ?
N2 C11 N1 116.2(3) . . ?
N2 C11 C10 122.1(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
N5 C22 C21 117.4(3) . . ?
N5 C22 C23 121.3(3) . . ?
C23 C22 C21 121.3(3) . . ?
N2 C7 C6 116.7(3) . . ?
C8 C7 N2 119.6(3) . . ?
C8 C7 C6 123.4(3) . . ?
C12 C10 C11 118.0(3) . . ?
C12 C10 C9 125.3(4) . . ?
C9 C10 C11 116.7(4) . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C10 C12 H12 119.6 . . ?
C10 C12 C13 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C38 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C38 119.5(3) . . ?
C36 C38 H38 120.1 . . ?
C39 C38 C36 119.9(4) . . ?
C39 C38 H38 120.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
N4 C2 C1 116.9(3) . . ?
N4 C2 C3 120.8(4) . . ?
C3 C2 C1 122.3(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C15 C17 119.7(3) . . ?
N3 C15 C14 117.3(3) . . ?
C17 C15 C14 123.0(3) . . ?
C30 C32 H32 119.9 . . ?
C33 C32 C30 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C35 C37 H37 119.8 . . ?
C36 C37 C35 120.4(4) . . ?
C36 C37 H37 119.8 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C34 C33 H33 119.2 . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
N8 C39 C38 121.2(4) . . ?
N8 C39 C40 116.7(3) . . ?
C38 C39 C40 122.1(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C6 C7 116.2(3) . . ?
N4 C6 C5 120.8(4) . . ?
C5 C6 C7 123.0(4) . . ?
N9 Mn3 N16 97.26(8) . . ?
N10 Mn3 N9 77.82(8) . . ?
N10 Mn3 N16 128.02(8) . . ?
N15 Mn3 N9 125.53(9) . . ?
N15 Mn3 N10 145.58(8) . . ?
N15 Mn3 N16 78.13(8) . . ?
N11 Mn4 N12 78.73(9) . . ?
N11 Mn4 N13 122.13(8) . . ?
N11 Mn4 N14 146.78(8) . . ?
N13 Mn4 N12 105.83(8) . . ?
N14 Mn4 N12 121.97(9) . . ?
N14 Mn4 N13 79.84(9) . . ?
C46 N9 Mn3 112.18(16) . . ?
C46 N9 C42 119.7(2) . . ?
C42 N9 Mn3 125.35(18) . . ?
C51 N10 Mn3 126.10(16) . . ?
C51 N10 C47 119.1(2) . . ?
C47 N10 Mn3 113.84(15) . . ?
C51 N11 Mn4 123.33(16) . . ?
C51 N11 C54 120.1(2) . . ?
C54 N11 Mn4 113.68(17) . . ?
C59 N12 Mn4 127.51(19) . . ?
C59 N12 C55 119.8(2) . . ?
C55 N12 Mn4 112.47(17) . . ?
C79 N13 Mn4 128.56(18) . . ?
C79 N13 C75 119.9(2) . . ?
C75 N13 Mn4 111.38(17) . . ?
C74 N14 Mn4 112.19(16) . . ?
C71 N14 Mn4 124.25(17) . . ?
C71 N14 C74 120.4(2) . . ?
C67 N15 Mn3 115.72(16) . . ?
C71 N15 Mn3 123.84(17) . . ?
C71 N15 C67 118.8(2) . . ?
C62 N16 Mn3 127.30(16) . . ?
C62 N16 C66 119.7(2) . . ?
C66 N16 Mn3 112.83(16) . . ?
N10 C51 C50 122.4(2) . . ?
N11 C51 N10 116.4(2) . . ?
N11 C51 C50 121.2(2) . . ?
N10 C47 C46 115.2(2) . . ?
C48 C47 N10 120.1(2) . . ?
C48 C47 C46 124.7(2) . . ?
N11 C54 C55 114.9(2) . . ?
C53 C54 N11 119.5(3) . . ?
C53 C54 C55 125.4(2) . . ?
N15 C67 C66 115.9(2) . . ?
C68 C67 N15 120.0(2) . . ?
C68 C67 C66 123.6(2) . . ?
N12 C59 C60 116.0(2) . . ?
N12 C59 C58 121.7(3) . . ?
C58 C59 C60 122.3(3) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
N13 C79 C78 121.8(3) . . ?
N13 C79 C80 115.0(2) . . ?
C78 C79 C80 123.2(2) . . ?
C52 C50 C51 117.0(2) . . ?
C52 C50 C49 126.6(2) . . ?
C49 C50 C51 116.4(2) . . ?
N16 C62 C63 121.9(2) . . ?
N16 C62 C61 117.3(2) . . ?
C63 C62 C61 120.8(2) . . ?
C50 C52 H52 119.6 . . ?
C53 C52 C50 120.9(2) . . ?
C53 C52 H52 119.6 . . ?
C62 C63 H63 120.7 . . ?
C62 C63 C64 118.7(3) . . ?
C64 C63 H63 120.7 . . ?
C54 C53 C52 120.2(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C64 C65 H65 120.0 . . ?
C64 C65 C66 120.0(3) . . ?
C66 C65 H65 120.0 . . ?
C48 C49 C50 120.3(2) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(3) . . ?
C46 C45 H45 120.3 . . ?
C79 C78 H78 120.4 . . ?
C79 C78 C77 119.3(3) . . ?
C77 C78 H78 120.4 . . ?
C73 C72 H72 119.7 . . ?
C73 C72 C70 120.6(2) . . ?
C70 C72 H72 119.7 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C67 C68 C69 121.2(3) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C72 C73 H73 119.5 . . ?
C72 C73 C74 121.1(3) . . ?
C74 C73 H73 119.5 . . ?
C63 C64 H64 120.1 . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 H64 120.1 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C57 C56 C55 119.5(3) . . ?
C45 C44 H44 120.1 . . ?
C45 C44 C43 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43 120.2 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
N14 C74 C75 115.8(2) . . ?
C73 C74 N14 118.5(2) . . ?
C73 C74 C75 125.6(2) . . ?
C72 C70 C69 126.3(2) . . ?
C72 C70 C71 117.3(2) . . ?
C69 C70 C71 116.4(3) . . ?
N12 C55 C54 115.9(2) . . ?
N12 C55 C56 119.9(3) . . ?
C56 C55 C54 124.2(3) . . ?
N13 C75 C74 116.4(2) . . ?
N13 C75 C76 119.0(3) . . ?
C76 C75 C74 124.6(3) . . ?
N16 C66 C67 116.9(2) . . ?
N16 C66 C65 119.7(2) . . ?
C65 C66 C67 123.3(2) . . ?
N9 C46 C47 116.5(2) . . ?
N9 C46 C45 120.4(2) . . ?
C45 C46 C47 123.0(2) . . ?
N14 C71 C70 121.0(2) . . ?
N15 C71 N14 116.4(2) . . ?
N15 C71 C70 122.5(2) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.0 . . ?
N9 C42 C43 121.2(3) . . ?
N9 C42 C41 116.4(2) . . ?
C43 C42 C41 122.4(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C58 H58 120.6 . . ?
C59 C58 C57 118.8(3) . . ?
C57 C58 H58 120.6 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C78 C77 H77 119.9 . . ?
C76 C77 C78 120.2(3) . . ?
C76 C77 H77 119.9 . . ?
N17 Mn5 Mn5 131.44(6) . 2_656 ?
N17 Mn5 N19 103.92(8) . . ?
N18 Mn5 Mn5 73.30(5) . 2_656 ?
N18 Mn5 N17 79.77(8) . . ?
N18 Mn5 N19 121.76(8) . . ?
N19 Mn5 Mn5 124.58(6) . 2_656 ?
N20 Mn5 Mn5 72.33(6) . 2_656 ?
N20 Mn5 N17 125.64(8) . . ?
N20 Mn5 N18 145.60(8) . . ?
N20 Mn5 N19 78.04(9) . . ?
C93 N17 Mn5 127.56(16) . . ?
C93 N17 C97 120.0(2) . . ?
C97 N17 Mn5 111.97(14) . . ?
C102 N18 Mn5 125.66(16) . . ?
C102 N18 C98 119.5(2) . . ?
C98 N18 Mn5 112.84(15) . . ?
C86 N19 Mn5 112.21(18) . . ?
C82 N19 Mn5 128.09(16) . . ?
C82 N19 C86 119.7(2) . . ?
C91 N20 Mn5 124.37(18) . . ?
C91 N20 C87 119.5(2) . . ?
C87 N20 Mn5 114.31(17) . . ?
N17 C93 C94 122.0(2) . . ?
N17 C93 C92 116.5(2) . . ?
C94 C93 C92 121.5(2) . . ?
N17 C97 C96 119.7(2) . . ?
N17 C97 C98 116.9(2) . . ?
C96 C97 C98 123.5(2) . . ?
N18 C102 N18 116.5(3) 2_656 . ?
N18 C102 C101 121.77(14) . . ?
N18 C102 C101 121.77(14) 2_656 . ?
N20 C91 N20 116.1(3) . 2_656 ?
N20 C91 C90 121.97(14) . . ?
N20 C91 C90 121.97(15) 2_656 . ?
C97 C96 H96 120.0 . . ?
C95 C96 C97 120.0(2) . . ?
C95 C96 H96 120.0 . . ?
N18 C98 C97 115.9(2) . . ?
C99 C98 N18 119.8(2) . . ?
C99 C98 C97 124.0(2) . . ?
C96 C95 H95 120.2 . . ?
C96 C95 C94 119.6(2) . . ?
C94 C95 H95 120.2 . . ?
C93 C94 C95 118.7(2) . . ?
C93 C94 H94 120.6 . . ?
C95 C94 H94 120.6 . . ?
C93 C92 H92A 109.5 . . ?
C93 C92 H92B 109.5 . . ?
C93 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N19 C86 C85 119.4(3) . . ?
N19 C86 C87 115.9(2) . . ?
C85 C86 C87 124.6(2) . . ?
C100 C101 C102 116.92(17) . . ?
C100 C101 C102 116.92(17) 2_656 . ?
C100 C101 C100 126.2(3) . 2_656 ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C89 C90 C91 116.04(18) 2_656 . ?
C89 C90 C91 116.04(18) . . ?
C89 C90 C89 127.9(4) 2_656 . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
C82 C83 C84 119.2(3) . . ?
C86 C85 H85 119.8 . . ?
C84 C85 C86 120.5(3) . . ?
C84 C85 H85 119.8 . . ?
C83 C84 H84 120.1 . . ?
C85 C84 C83 119.8(3) . . ?
C85 C84 H84 120.1 . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.4(2) . . ?
C100 C99 H99 119.8 . . ?
C101 C100 H100 119.6 . . ?
C99 C100 C101 120.7(2) . . ?
C99 C100 H100 119.6 . . ?
C90 C89 H89 119.5 . . ?
C88 C89 C90 120.9(3) . . ?
C88 C89 H89 119.5 . . ?
C89 C88 H88 119.6 . . ?
C89 C88 C87 120.7(3) . . ?
C87 C88 H88 119.6 . . ?
N19 C82 C81 115.9(2) . . ?
N19 C82 C83 121.4(3) . . ?
C83 C82 C81 122.7(3) . . ?
N20 C87 C86 115.7(2) . . ?
N20 C87 C88 119.6(3) . . ?
C88 C87 C86 124.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N7 C31 N6 -21.5(4) . . . . ?
Mn1 N7 C31 C30 159.1(2) . . . . ?
Mn1 N7 C34 C35 13.1(3) . . . . ?
Mn1 N7 C34 C33 -165.9(3) . . . . ?
Mn1 N8 C35 C34 -7.1(3) . . . . ?
Mn1 N8 C35 C37 172.9(2) . . . . ?
Mn1 N8 C39 C38 -176.0(2) . . . . ?
Mn1 N8 C39 C40 0.9(4) . . . . ?
Mn1 N1 C14 C15 16.9(3) . . . . ?
Mn1 N1 C14 C13 -160.9(3) . . . . ?
Mn1 N1 C11 N2 -26.8(4) . . . . ?
Mn1 N1 C11 C10 153.3(3) . . . . ?
Mn1 N3 C19 C18 -173.6(2) . . . . ?
Mn1 N3 C19 C20 3.2(4) . . . . ?
Mn1 N3 C15 C17 171.2(2) . . . . ?
Mn1 N3 C15 C14 -8.9(3) . . . . ?
Mn2 N6 C27 C26 20.3(3) . . . . ?
Mn2 N6 C27 C28 -152.9(2) . . . . ?
Mn2 N6 C31 N7 -33.5(4) . . . . ?
Mn2 N6 C31 C30 146.0(2) . . . . ?
Mn2 N5 C26 C27 -0.5(4) . . . . ?
Mn2 N5 C26 C25 177.4(3) . . . . ?
Mn2 N5 C22 C21 2.8(5) . . . . ?
Mn2 N5 C22 C23 -175.6(3) . . . . ?
Mn2 N2 C11 N1 -27.0(4) . . . . ?
Mn2 N2 C11 C10 153.0(3) . . . . ?
Mn2 N2 C7 C8 -159.8(3) . . . . ?
Mn2 N2 C7 C6 15.5(4) . . . . ?
Mn2 N4 C2 C1 9.9(7) . . . . ?
Mn2 N4 C2 C3 -168.5(4) . . . . ?
Mn2 N4 C6 C7 -9.3(4) . . . . ?
Mn2 N4 C6 C5 169.9(3) . . . . ?
N7 C31 C30 C29 -172.1(3) . . . . ?
N7 C31 C30 C32 9.3(4) . . . . ?
N7 C34 C33 C32 1.3(5) . . . . ?
N6 C27 C26 N5 -13.0(4) . . . . ?
N6 C27 C26 C25 169.2(3) . . . . ?
N6 C27 C28 C29 0.6(5) . . . . ?
N6 C31 C30 C29 8.4(4) . . . . ?
N6 C31 C30 C32 -170.1(3) . . . . ?
N8 C35 C34 N7 -3.8(4) . . . . ?
N8 C35 C34 C33 175.1(3) . . . . ?
N8 C35 C37 C36 3.7(5) . . . . ?
N5 C26 C25 C24 -1.5(5) . . . . ?
N5 C22 C23 C24 -0.5(6) . . . . ?
N1 C14 C15 N3 -5.1(4) . . . . ?
N1 C14 C15 C17 174.8(3) . . . . ?
N1 C14 C13 C12 1.9(6) . . . . ?
N1 C11 C10 C12 9.5(5) . . . . ?
N1 C11 C10 C9 -171.7(3) . . . . ?
N2 C11 C10 C12 -170.5(4) . . . . ?
N2 C11 C10 C9 8.3(5) . . . . ?
N2 C7 C8 C9 0.9(6) . . . . ?
N2 C7 C6 N4 -3.8(5) . . . . ?
N2 C7 C6 C5 177.1(4) . . . . ?
N4 C2 C3 C4 1.2(9) . . . . ?
C19 N3 C15 C17 -1.7(4) . . . . ?
C19 N3 C15 C14 178.3(3) . . . . ?
C19 C18 C16 C17 -2.7(5) . . . . ?
C27 N6 C31 N7 168.7(3) . . . . ?
C27 N6 C31 C30 -11.8(4) . . . . ?
C27 C26 C25 C24 176.3(3) . . . . ?
C27 C28 C29 C30 -3.9(5) . . . . ?
C31 N7 C34 C35 -175.8(3) . . . . ?
C31 N7 C34 C33 5.3(4) . . . . ?
C31 N6 C27 C26 -179.5(3) . . . . ?
C31 N6 C27 C28 7.3(4) . . . . ?
C31 C30 C29 C28 -0.4(5) . . . . ?
C31 C30 C32 C33 -2.6(5) . . . . ?
C26 N5 C22 C21 176.8(3) . . . . ?
C26 N5 C22 C23 -1.5(5) . . . . ?
C26 C27 C28 C29 -172.2(3) . . . . ?
C26 C25 C24 C23 -0.5(6) . . . . ?
C30 C32 C33 C34 -2.5(6) . . . . ?
C35 N8 C39 C38 -1.6(5) . . . . ?
C35 N8 C39 C40 175.3(3) . . . . ?
C35 C34 C33 C32 -177.5(3) . . . . ?
C16 C18 C19 N3 4.1(4) . . . . ?
C16 C18 C19 C20 -172.5(3) . . . . ?
C16 C17 C15 N3 3.0(5) . . . . ?
C16 C17 C15 C14 -176.9(3) . . . . ?
C34 N7 C31 N6 168.7(3) . . . . ?
C34 N7 C31 C30 -10.7(4) . . . . ?
C34 C35 C37 C36 -176.3(3) . . . . ?
C14 N1 C11 N2 166.0(3) . . . . ?
C14 N1 C11 C10 -14.0(4) . . . . ?
C28 C27 C26 N5 160.0(3) . . . . ?
C28 C27 C26 C25 -17.8(5) . . . . ?
C11 N1 C14 C15 -174.0(3) . . . . ?
C11 N1 C14 C13 8.2(5) . . . . ?
C11 N2 C7 C8 5.0(5) . . . . ?
C11 N2 C7 C6 -179.6(3) . . . . ?
C11 C10 C12 C13 1.1(6) . . . . ?
C11 C10 C9 C8 -2.1(6) . . . . ?
C25 C24 C23 C22 1.5(6) . . . . ?
C22 N5 C26 C27 -175.4(3) . . . . ?
C22 N5 C26 C25 2.5(5) . . . . ?
C7 N2 C11 N1 170.2(3) . . . . ?
C7 N2 C11 C10 -9.8(5) . . . . ?
C10 C12 C13 C14 -6.5(7) . . . . ?
C10 C9 C8 C7 -2.3(6) . . . . ?
C29 C30 C32 C33 179.0(4) . . . . ?
C12 C10 C9 C8 176.6(4) . . . . ?
C36 C38 C39 N8 4.3(5) . . . . ?
C36 C38 C39 C40 -172.5(3) . . . . ?
C38 C36 C37 C35 -1.1(6) . . . . ?
C21 C22 C23 C24 -178.8(4) . . . . ?
C2 N4 C6 C7 -178.6(4) . . . . ?
C2 N4 C6 C5 0.6(6) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C1 C2 C3 C4 -177.0(5) . . . . ?
C4 C5 C6 N4 -0.2(7) . . . . ?
C4 C5 C6 C7 178.9(4) . . . . ?
C15 N3 C19 C18 -1.9(4) . . . . ?
C15 N3 C19 C20 174.8(3) . . . . ?
C15 C17 C16 C18 -0.8(5) . . . . ?
C15 C14 C13 C12 -175.7(4) . . . . ?
C32 C30 C29 C28 178.0(3) . . . . ?
C37 C35 C34 N7 176.2(3) . . . . ?
C37 C35 C34 C33 -4.9(5) . . . . ?
C37 C36 C38 C39 -2.9(6) . . . . ?
C13 C14 C15 N3 172.6(3) . . . . ?
C13 C14 C15 C17 -7.4(5) . . . . ?
C9 C10 C12 C13 -177.6(4) . . . . ?
C8 C7 C6 N4 171.4(4) . . . . ?
C8 C7 C6 C5 -7.8(6) . . . . ?
C39 N8 C35 C34 177.7(3) . . . . ?
C39 N8 C35 C37 -2.3(4) . . . . ?
C6 N4 C2 C1 177.2(4) . . . . ?
C6 N4 C2 C3 -1.1(7) . . . . ?
C6 C7 C8 C9 -174.1(4) . . . . ?
C6 C5 C4 C3 0.3(8) . . . . ?
Mn3 N9 C46 C47 -16.2(3) . . . . ?
Mn3 N9 C46 C45 160.5(2) . . . . ?
Mn3 N9 C42 C43 -157.9(2) . . . . ?
Mn3 N9 C42 C41 20.9(4) . . . . ?
Mn3 N10 C51 N11 -22.6(3) . . . . ?
Mn3 N10 C51 C50 157.79(17) . . . . ?
Mn3 N10 C47 C48 -164.18(18) . . . . ?
Mn3 N10 C47 C46 14.4(3) . . . . ?
Mn3 N15 C67 C68 -164.4(2) . . . . ?
Mn3 N15 C67 C66 8.1(3) . . . . ?
Mn3 N15 C71 N14 -24.4(3) . . . . ?
Mn3 N15 C71 C70 154.59(19) . . . . ?
Mn3 N16 C62 C63 -177.18(19) . . . . ?
Mn3 N16 C62 C61 1.2(3) . . . . ?
Mn3 N16 C66 C67 3.3(3) . . . . ?
Mn3 N16 C66 C65 -179.58(19) . . . . ?
Mn4 N11 C51 N10 -33.9(3) . . . . ?
Mn4 N11 C51 C50 145.74(18) . . . . ?
Mn4 N11 C54 C53 -153.42(19) . . . . ?
Mn4 N11 C54 C55 22.0(3) . . . . ?
Mn4 N12 C59 C60 3.7(3) . . . . ?
Mn4 N12 C59 C58 -176.8(2) . . . . ?
Mn4 N12 C55 C54 -4.7(3) . . . . ?
Mn4 N12 C55 C56 176.09(19) . . . . ?
Mn4 N13 C79 C78 -174.6(2) . . . . ?
Mn4 N13 C79 C80 5.2(3) . . . . ?
Mn4 N13 C75 C74 -5.9(3) . . . . ?
Mn4 N13 C75 C76 174.8(2) . . . . ?
Mn4 N14 C74 C73 -156.5(2) . . . . ?
Mn4 N14 C74 C75 21.4(3) . . . . ?
Mn4 N14 C71 N15 -34.1(3) . . . . ?
Mn4 N14 C71 C70 146.9(2) . . . . ?
N10 C51 C50 C52 -170.7(2) . . . . ?
N10 C51 C50 C49 8.6(3) . . . . ?
N10 C47 C48 C49 1.0(4) . . . . ?
N10 C47 C46 N9 1.6(3) . . . . ?
N10 C47 C46 C45 -175.0(2) . . . . ?
N11 C51 C50 C52 9.7(3) . . . . ?
N11 C51 C50 C49 -171.0(2) . . . . ?
N11 C54 C53 C52 1.8(4) . . . . ?
N11 C54 C55 N12 -10.9(3) . . . . ?
N11 C54 C55 C56 168.2(2) . . . . ?
N12 C59 C58 C57 1.6(4) . . . . ?
N13 C79 C78 C77 0.8(4) . . . . ?
N13 C75 C76 C77 0.6(5) . . . . ?
N14 C74 C75 N13 -10.0(4) . . . . ?
N14 C74 C75 C76 169.2(3) . . . . ?
N15 C67 C68 C69 4.5(4) . . . . ?
N15 C67 C66 N16 -7.5(3) . . . . ?
N15 C67 C66 C65 175.5(2) . . . . ?
N16 C62 C63 C64 -1.3(4) . . . . ?
C51 N10 C47 C48 5.3(3) . . . . ?
C51 N10 C47 C46 -176.1(2) . . . . ?
C51 N11 C54 C53 7.8(3) . . . . ?
C51 N11 C54 C55 -176.8(2) . . . . ?
C51 C50 C52 C53 0.0(4) . . . . ?
C51 C50 C49 C48 -2.1(3) . . . . ?
C47 N10 C51 N11 169.3(2) . . . . ?
C47 N10 C51 C50 -10.3(3) . . . . ?
C47 C48 C49 C50 -2.5(4) . . . . ?
C54 N11 C51 N10 166.7(2) . . . . ?
C54 N11 C51 C50 -13.6(3) . . . . ?
C67 N15 C71 N14 170.8(2) . . . . ?
C67 N15 C71 C70 -10.3(4) . . . . ?
C59 N12 C55 C54 -179.8(2) . . . . ?
C59 N12 C55 C56 1.1(4) . . . . ?
C59 C58 C57 C56 0.9(4) . . . . ?
C48 C47 C46 N9 -179.8(2) . . . . ?
C48 C47 C46 C45 3.5(4) . . . . ?
C79 N13 C75 C74 178.9(2) . . . . ?
C79 N13 C75 C76 -0.4(4) . . . . ?
C79 C78 C77 C76 -0.5(5) . . . . ?
C50 C52 C53 C54 -5.5(4) . . . . ?
C62 N16 C66 C67 -172.4(2) . . . . ?
C62 N16 C66 C65 4.7(3) . . . . ?
C62 C63 C64 C65 2.1(4) . . . . ?
C52 C50 C49 C48 177.2(2) . . . . ?
C53 C54 C55 N12 164.1(2) . . . . ?
C53 C54 C55 C56 -16.7(4) . . . . ?
C49 C50 C52 C53 -179.3(2) . . . . ?
C45 C44 C43 C42 -1.1(5) . . . . ?
C72 C73 C74 N14 3.1(4) . . . . ?
C72 C73 C74 C75 -174.5(3) . . . . ?
C72 C70 C71 N14 11.1(4) . . . . ?
C72 C70 C71 N15 -167.8(2) . . . . ?
C69 C70 C71 N14 -168.8(2) . . . . ?
C69 C70 C71 N15 12.2(4) . . . . ?
C68 C67 C66 N16 164.6(3) . . . . ?
C68 C67 C66 C65 -12.3(4) . . . . ?
C68 C69 C70 C72 174.3(3) . . . . ?
C68 C69 C70 C71 -5.7(4) . . . . ?
C73 C72 C70 C69 176.2(3) . . . . ?
C73 C72 C70 C71 -3.7(4) . . . . ?
C73 C74 C75 N13 167.7(3) . . . . ?
C73 C74 C75 C76 -13.1(5) . . . . ?
C64 C65 C66 N16 -3.9(4) . . . . ?
C64 C65 C66 C67 173.0(3) . . . . ?
C44 C45 C46 N9 0.1(4) . . . . ?
C44 C45 C46 C47 176.6(3) . . . . ?
C44 C43 C42 N9 -0.4(5) . . . . ?
C44 C43 C42 C41 -179.1(3) . . . . ?
C74 N14 C71 N15 167.5(2) . . . . ?
C74 N14 C71 C70 -11.5(4) . . . . ?
C74 C75 C76 C77 -178.6(3) . . . . ?
C70 C72 C73 C74 -3.2(4) . . . . ?
C70 C69 C68 C67 -2.2(4) . . . . ?
C55 N12 C59 C60 177.9(2) . . . . ?
C55 N12 C59 C58 -2.6(4) . . . . ?
C55 C54 C53 C52 -173.1(2) . . . . ?
C55 C56 C57 C58 -2.4(4) . . . . ?
C75 N13 C79 C78 -0.3(4) . . . . ?
C75 N13 C79 C80 179.5(2) . . . . ?
C75 C76 C77 C78 -0.1(5) . . . . ?
C66 N16 C62 C63 -2.1(4) . . . . ?
C66 N16 C62 C61 176.2(2) . . . . ?
C66 C67 C68 C69 -167.4(3) . . . . ?
C66 C65 C64 C63 0.4(4) . . . . ?
C46 N9 C42 C43 1.8(4) . . . . ?
C46 N9 C42 C41 -179.5(3) . . . . ?
C46 C47 C48 C49 -177.5(2) . . . . ?
C46 C45 C44 C43 1.3(5) . . . . ?
C71 N14 C74 C73 4.2(4) . . . . ?
C71 N14 C74 C75 -177.9(2) . . . . ?
C71 N15 C67 C68 1.7(4) . . . . ?
C71 N15 C67 C66 174.2(2) . . . . ?
C61 C62 C63 C64 -179.6(3) . . . . ?
C80 C79 C78 C77 -179.1(3) . . . . ?
C42 N9 C46 C47 -178.4(2) . . . . ?
C42 N9 C46 C45 -1.6(4) . . . . ?
C60 C59 C58 C57 -178.9(3) . . . . ?
C57 C56 C55 N12 1.4(4) . . . . ?
C57 C56 C55 C54 -177.7(3) . . . . ?
Mn5 N17 C93 C94 -170.26(17) . . . . ?
Mn5 N17 C93 C92 9.4(3) . . . . ?
Mn5 N17 C97 C96 172.68(17) . . . . ?
Mn5 N17 C97 C98 -6.5(2) . . . . ?
Mn5 N18 C102 N18 -27.80(9) . . . 2_656 ?
Mn5 N18 C102 C101 152.20(9) . . . . ?
Mn5 N18 C98 C97 15.7(3) . . . . ?
Mn5 N18 C98 C99 -158.7(2) . . . . ?
Mn5 N19 C86 C85 -178.62(18) . . . . ?
Mn5 N19 C86 C87 -1.5(3) . . . . ?
Mn5 N19 C82 C81 -2.7(3) . . . . ?
Mn5 N19 C82 C83 177.24(18) . . . . ?
Mn5 N20 C91 N20 -29.94(9) . . . 2_656 ?
Mn5 N20 C91 C90 150.06(9) . . . . ?
Mn5 N20 C87 C86 21.9(3) . . . . ?
Mn5 N20 C87 C88 -157.3(2) . . . . ?
N17 C93 C94 C95 -0.7(4) . . . . ?
N17 C97 C96 C95 -1.6(3) . . . . ?
N17 C97 C98 N18 -5.9(3) . . . . ?
N17 C97 C98 C99 168.3(3) . . . . ?
N18 C102 C101 C100 7.8(2) . . . . ?
N18 C102 C101 C100 7.8(2) 2_656 . . 2_656 ?
N18 C102 C101 C100 -172.2(2) 2_656 . . . ?
N18 C102 C101 C100 -172.2(2) . . . 2_656 ?
N18 C98 C99 C100 0.9(4) . . . . ?
N19 C86 C85 C84 1.2(4) . . . . ?
N19 C86 C87 N20 -13.1(3) . . . . ?
N19 C86 C87 C88 166.0(3) . . . . ?
N20 C91 C90 C89 -169.92(19) . . . 2_656 ?
N20 C91 C90 C89 10.08(19) . . . . ?
N20 C91 C90 C89 -169.92(19) 2_656 . . . ?
N20 C91 C90 C89 10.08(19) 2_656 . . 2_656 ?
C93 N17 C97 C96 0.2(3) . . . . ?
C93 N17 C97 C98 -179.0(2) . . . . ?
C97 N17 C93 C94 1.0(3) . . . . ?
C97 N17 C93 C92 -179.4(2) . . . . ?
C97 C96 C95 C94 1.9(4) . . . . ?
C97 C98 C99 C100 -173.1(3) . . . . ?
C102 N18 C98 C97 -179.29(18) . . . . ?
C102 N18 C98 C99 6.3(3) . . . . ?
C102 C101 C100 C99 -0.5(4) . . . . ?
C91 N20 C87 C86 -172.70(19) . . . . ?
C91 N20 C87 C88 8.1(3) . . . . ?
C91 C90 C89 C88 -0.9(3) . . . . ?
C96 C97 C98 N18 174.9(2) . . . . ?
C96 C97 C98 C99 -10.9(4) . . . . ?
C96 C95 C94 C93 -0.8(4) . . . . ?
C98 N18 C102 N18 169.3(2) . . . 2_656 ?
C98 N18 C102 C101 -10.7(2) . . . . ?
C98 C97 C96 C95 177.5(2) . . . . ?
C98 C99 C100 C101 -3.7(5) . . . . ?
C92 C93 C94 C95 179.7(2) . . . . ?
C86 N19 C82 C81 177.3(2) . . . . ?
C86 N19 C82 C83 -2.8(4) . . . . ?
C86 C85 C84 C83 -2.5(4) . . . . ?
C90 C89 C88 C87 -4.2(5) . . . . ?
C85 C86 C87 N20 163.8(2) . . . . ?
C85 C86 C87 C88 -17.0(4) . . . . ?
C84 C83 C82 N19 1.5(4) . . . . ?
C84 C83 C82 C81 -178.5(2) . . . . ?
C100 C101 C100 C99 179.5(4) 2_656 . . . ?
C89 C90 C89 C88 179.1(3) 2_656 . . . ?
C89 C88 C87 N20 0.8(4) . . . . ?
C89 C88 C87 C86 -178.3(3) . . . . ?
C82 N19 C86 C85 1.4(3) . . . . ?
C82 N19 C86 C87 178.5(2) . . . . ?
C82 C83 C84 C85 1.1(4) . . . . ?
C87 N20 C91 N20 166.3(2) . . . 2_656 ?
C87 N20 C91 C90 -13.7(2) . . . . ?
C87 C86 C85 C84 -175.6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.162 941.2 196.7 '4.8 Benzene'
2 0.344 0.233 0.203 14.3 0.1 ?
3 0.344 0.767 0.703 14.3 0.1 ?
4 0.379 0.205 0.988 13.5 0.8 ?
5 0.379 0.795 0.488 13.5 0.8 ?
6 0.621 0.205 0.512 13.5 0.8 ?
7 0.621 0.795 0.012 13.5 0.8 ?
8 0.656 0.233 0.297 14.3 0.3 ?
9 0.656 0.767 0.797 14.3 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
