# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_2211
_database_code_depnum_ccdc_archive 'CCDC 2038280'
loop_
_audit_author_name
_audit_author_address
'Lin Chen'
;State Key Laboratory of Environment Friendly Energy Materials
China
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C37 H24 Br0.5 Mn N4 O4)'
_chemical_formula_sum            'C74 H48 Br Mn2 N8 O8'
_chemical_formula_weight         1366.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2992(7)
_cell_length_b                   16.1840(10)
_cell_length_c                   19.0169(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.760(7)
_cell_angle_gamma                90
_cell_volume                     3584.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7057
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      22.0010
_cell_measurement_theta_min      2.1490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.1084
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23945
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00 -17.00   1.00    8.00    --  -11.59 -57.00 -90.00   49
  2  ω    -13.00  70.00   1.00    8.00    --   11.74  37.00  60.00   83
  3  ω     35.00  61.00   1.00   12.00    --   11.66-178.00-150.00   26
  4  ω     -7.00  84.00   1.00   12.00    --   11.66  57.00 120.00   91
  5  ω    -15.00  35.00   1.00   12.00    --   11.66  77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0406007000
_diffrn_orient_matrix_UB_12      0.0272069000
_diffrn_orient_matrix_UB_13      0.0069642000
_diffrn_orient_matrix_UB_21      0.0453877000
_diffrn_orient_matrix_UB_22      0.0232323000
_diffrn_orient_matrix_UB_23      0.0245698000
_diffrn_orient_matrix_UB_31      0.0020912000
_diffrn_orient_matrix_UB_32      0.0252497000
_diffrn_orient_matrix_UB_33      -0.0299924000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3965
_reflns_number_total             6323
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.029
_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)+(0.1107P)²+1.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: Br1(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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 0.21491(9) 0.95918(7) 0.38992(6) 0.0467(3) Uani 0.5 1 d . . P . .
Mn1 Mn 0.29432(6) 0.84718(5) 0.33595(4) 0.0367(3) Uani 1 1 d . . . . .
O1 O 0.5341(3) 0.4283(3) 0.3790(2) 0.0553(10) Uani 1 1 d . . . . .
O2 O 0.0767(3) 0.7626(2) 0.3256(2) 0.0479(10) Uani 1 1 d . . . . .
O3 O 0.3747(4) 0.6994(3) 0.2771(2) 0.0618(11) Uani 1 1 d . . . . .
O4 O 0.1622(4) 0.8995(3) 0.1840(2) 0.0737(13) Uani 1 1 d . . . . .
N1 N 0.4101(3) 0.5288(3) 0.3884(2) 0.0405(10) Uani 1 1 d . . . . .
H1 H 0.407991 0.576779 0.407400 0.049 Uiso 1 1 calc R U . . .
N2 N 0.2871(3) 0.6520(3) 0.4270(2) 0.0379(10) Uani 1 1 d . . . . .
N3 N 0.4011(3) 0.8241(3) 0.4440(2) 0.0394(11) Uani 1 1 d . . . . .
N4 N 0.4316(4) 0.9207(3) 0.3417(2) 0.0464(12) Uani 1 1 d . . . . .
C1 C 0.3012(5) 0.4943(3) 0.3481(3) 0.0441(13) Uani 1 1 d . . . . .
C2 C 0.2017(4) 0.5312(3) 0.3547(3) 0.0435(13) Uani 1 1 d . . . . .
C3 C 0.0975(5) 0.4999(4) 0.3103(4) 0.0619(17) Uani 1 1 d . . . . .
H3 H 0.030427 0.524960 0.312010 0.074 Uiso 1 1 calc R U . . .
C4 C 0.0886(6) 0.4331(5) 0.2635(4) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.017128 0.413395 0.234665 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1881(6) 0.3964(4) 0.2607(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.184429 0.350310 0.230797 0.090 Uiso 1 1 calc R U . . .
C6 C 0.2928(6) 0.4280(4) 0.3022(3) 0.0613(17) Uani 1 1 d . . . . .
H6 H 0.359519 0.403630 0.298926 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1997(4) 0.5980(3) 0.4063(3) 0.0391(12) Uani 1 1 d . . . . .
C8 C 0.1068(5) 0.6067(4) 0.4345(3) 0.0546(16) Uani 1 1 d . . . . .
H8 H 0.045742 0.569751 0.419947 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1060(5) 0.6685(4) 0.4826(3) 0.0562(16) Uani 1 1 d . . . . .
H9 H 0.045631 0.673060 0.501852 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1963(4) 0.7250(4) 0.5030(3) 0.0559(17) Uani 1 1 d . . . . .
H10 H 0.197293 0.768391 0.535189 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2848(4) 0.7140(4) 0.4734(3) 0.0414(13) Uani 1 1 d . . . . .
C12 C 0.3850(4) 0.7711(3) 0.4953(3) 0.0394(13) Uani 1 1 d . . . . .
C13 C 0.4580(4) 0.7671(4) 0.5673(3) 0.0480(14) Uani 1 1 d . . . . .
H13 H 0.442850 0.730032 0.600327 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5551(4) 0.8182(4) 0.5913(3) 0.0520(16) Uani 1 1 d . . . . .
C15 C 0.5709(4) 0.8722(4) 0.5385(3) 0.0505(16) Uani 1 1 d . . . . .
H15 H 0.633110 0.908239 0.551852 0.061 Uiso 1 1 calc R U . . .
C16 C 0.4961(4) 0.8732(3) 0.4669(3) 0.0433(14) Uani 1 1 d . . . . .
C17 C 0.6361(5) 0.8163(4) 0.6684(3) 0.0620(18) Uani 1 1 d . . . . .
C18 C 0.7499(6) 0.8412(4) 0.6815(4) 0.079(2) Uani 1 1 d . . . . .
H18 H 0.774964 0.857876 0.642455 0.095 Uiso 1 1 calc R U . . .
C19 C 0.8255(8) 0.8406(5) 0.7549(6) 0.120(4) Uani 1 1 d . . . . .
H19 H 0.901228 0.857631 0.764916 0.144 Uiso 1 1 calc R U . . .
C20 C 0.7866(10) 0.8140(7) 0.8133(5) 0.125(5) Uani 1 1 d . . . . .
H20 H 0.836235 0.813524 0.861891 0.150 Uiso 1 1 calc R U . . .
C21 C 0.6766(8) 0.7892(8) 0.7980(4) 0.140(5) Uani 1 1 d . . . . .
H21 H 0.650120 0.771586 0.836125 0.168 Uiso 1 1 calc R U . . .
C22 C 0.6028(6) 0.7901(7) 0.7251(4) 0.118(4) Uani 1 1 d . . . . .
H22 H 0.527678 0.771864 0.715352 0.141 Uiso 1 1 calc R U . . .
C23 C 0.5124(4) 0.9276(4) 0.4088(3) 0.0467(15) Uani 1 1 d . . . . .
C24 C 0.6059(5) 0.9813(4) 0.4220(4) 0.066(2) Uani 1 1 d . . . . .
H24 H 0.660840 0.985615 0.468745 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6130(6) 1.0283(4) 0.3617(5) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.672720 1.065854 0.368459 0.098 Uiso 1 1 calc R U . . .
C26 C 0.5339(7) 1.0194(4) 0.2939(4) 0.081(2) Uani 1 1 d . . . . .
H26 H 0.540899 1.048149 0.253280 0.097 Uiso 1 1 calc R U . . .
C27 C 0.4426(6) 0.9670(4) 0.2861(4) 0.0634(18) Uani 1 1 d . . . . .
H27 H 0.385888 0.963675 0.239990 0.076 Uiso 1 1 calc R U . . .
C28 C 0.2151(5) 0.8804(3) 0.2435(3) 0.0475(14) Uani 1 1 d . . . . .
C29 C 0.3448(4) 0.7585(4) 0.3004(3) 0.0400(13) Uani 1 1 d . . . . .
C30 C 0.1648(4) 0.7926(3) 0.3336(3) 0.0385(12) Uani 1 1 d . . . . .
C31 C 0.5163(4) 0.4969(4) 0.4009(3) 0.0417(13) Uani 1 1 d . . . . .
C32 C 0.6157(4) 0.5507(3) 0.4428(3) 0.0383(12) Uani 1 1 d . . . . .
C33 C 0.6050(4) 0.6183(4) 0.4846(3) 0.0478(14) Uani 1 1 d . . . . .
H33 H 0.533389 0.633765 0.486775 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7025(5) 0.6628(4) 0.5232(4) 0.0594(17) Uani 1 1 d . . . . .
H34 H 0.695120 0.708465 0.550987 0.071 Uiso 1 1 calc R U . . .
C35 C 0.8091(5) 0.6411(4) 0.5215(4) 0.0543(16) Uani 1 1 d . . . . .
H35 H 0.873545 0.671086 0.548422 0.065 Uiso 1 1 calc R U . . .
C36 C 0.8198(5) 0.5744(4) 0.4796(3) 0.0566(16) Uani 1 1 d . . . . .
H36 H 0.891728 0.560321 0.477088 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7242(5) 0.5276(4) 0.4409(3) 0.0515(15) Uani 1 1 d . . . . .
H37 H 0.732533 0.481376 0.413943 0.062 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 2.4367(12) . ?
Mn1 N3 2.085(4) . ?
Mn1 N4 2.039(4) . ?
Mn1 C28 1.797(6) . ?
Mn1 C29 1.781(6) . ?
Mn1 C30 1.810(5) . ?
O1 C31 1.230(6) . ?
O2 C30 1.152(6) . ?
O3 C29 1.162(6) . ?
O4 C28 1.151(7) . ?
N1 H1 0.8600 . ?
N1 C1 1.426(6) . ?
N1 C31 1.352(6) . ?
N2 C7 1.341(6) . ?
N2 C11 1.342(7) . ?
N3 C12 1.361(6) . ?
N3 C16 1.363(6) . ?
N4 C23 1.346(7) . ?
N4 C27 1.339(7) . ?
C1 C2 1.403(7) . ?
C1 C6 1.366(8) . ?
C2 C3 1.384(7) . ?
C2 C7 1.467(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.417(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.356(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.388(7) . ?
C11 C12 1.490(7) . ?
C12 C13 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(8) . ?
C14 C15 1.391(8) . ?
C14 C17 1.485(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(8) . ?
C16 C23 1.477(8) . ?
C17 C18 1.400(9) . ?
C17 C22 1.338(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.407(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.411(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.350(14) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.402(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.350(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(8) . ?
C27 H27 0.9300 . ?
C31 C32 1.503(7) . ?
C32 C33 1.383(7) . ?
C32 C37 1.398(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.389(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.394(8) . ?
C37 H37 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Mn1 Br1 85.92(12) . . ?
N4 Mn1 Br1 88.89(12) . . ?
N4 Mn1 N3 78.63(17) . . ?
C28 Mn1 Br1 91.42(18) . . ?
C28 Mn1 N3 171.5(2) . . ?
C28 Mn1 N4 93.3(2) . . ?
C28 Mn1 C30 85.8(2) . . ?
C29 Mn1 Br1 174.36(16) . . ?
C29 Mn1 N3 92.5(2) . . ?
C29 Mn1 N4 96.1(2) . . ?
C29 Mn1 C28 90.9(2) . . ?
C29 Mn1 C30 90.5(2) . . ?
C30 Mn1 Br1 84.53(16) . . ?
C30 Mn1 N3 101.98(19) . . ?
C30 Mn1 N4 173.3(2) . . ?
C1 N1 H1 115.4 . . ?
C31 N1 H1 115.4 . . ?
C31 N1 C1 129.1(5) . . ?
C7 N2 C11 119.7(4) . . ?
C12 N3 Mn1 128.9(3) . . ?
C12 N3 C16 116.4(4) . . ?
C16 N3 Mn1 114.5(4) . . ?
C23 N4 Mn1 116.5(3) . . ?
C27 N4 Mn1 125.2(4) . . ?
C27 N4 C23 118.0(5) . . ?
C2 C1 N1 118.7(5) . . ?
C6 C1 N1 121.1(5) . . ?
C6 C1 C2 120.1(5) . . ?
C1 C2 C7 125.2(5) . . ?
C3 C2 C1 116.9(5) . . ?
C3 C2 C7 117.8(5) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.1(6) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(6) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.6(6) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N2 C7 C2 119.5(4) . . ?
N2 C7 C8 119.5(5) . . ?
C8 C7 C2 121.1(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.5(6) . . ?
C11 C10 H10 121.2 . . ?
N2 C11 C10 123.2(5) . . ?
N2 C11 C12 117.3(4) . . ?
C10 C11 C12 119.5(5) . . ?
N3 C12 C11 119.3(4) . . ?
N3 C12 C13 123.0(5) . . ?
C13 C12 C11 117.7(5) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C17 122.7(6) . . ?
C15 C14 C13 115.9(5) . . ?
C15 C14 C17 121.4(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
N3 C16 C15 122.8(5) . . ?
N3 C16 C23 114.6(5) . . ?
C15 C16 C23 122.6(5) . . ?
C18 C17 C14 119.0(6) . . ?
C22 C17 C14 121.3(6) . . ?
C22 C17 C18 119.7(6) . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.5(9) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(10) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(8) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(10) . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 122.3(9) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
N4 C23 C16 115.0(4) . . ?
N4 C23 C24 122.5(6) . . ?
C24 C23 C16 122.5(5) . . ?
C23 C24 H24 121.5 . . ?
C23 C24 C25 117.0(6) . . ?
C25 C24 H24 121.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.8(7) . . ?
C27 C26 H26 120.6 . . ?
N4 C27 C26 123.1(7) . . ?
N4 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
O4 C28 Mn1 177.8(5) . . ?
O3 C29 Mn1 178.0(4) . . ?
O2 C30 Mn1 172.9(5) . . ?
O1 C31 N1 123.5(5) . . ?
O1 C31 C32 119.9(5) . . ?
N1 C31 C32 116.5(5) . . ?
C33 C32 C31 123.5(4) . . ?
C33 C32 C37 119.6(5) . . ?
C37 C32 C31 116.8(5) . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(6) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.1(6) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(5) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 120.3 . . ?
C36 C37 C32 119.4(6) . . ?
C36 C37 H37 120.3 . . ?

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 N3 C12 C11 6.4(7) . . . . ?
Mn1 N3 C12 C13 -174.1(4) . . . . ?
Mn1 N3 C16 C15 174.0(4) . . . . ?
Mn1 N3 C16 C23 -6.1(5) . . . . ?
Mn1 N4 C23 C16 6.6(6) . . . . ?
Mn1 N4 C23 C24 -174.4(4) . . . . ?
Mn1 N4 C27 C26 176.1(5) . . . . ?
O1 C31 C32 C33 -163.6(5) . . . . ?
O1 C31 C32 C37 13.7(7) . . . . ?
N1 C1 C2 C3 175.1(5) . . . . ?
N1 C1 C2 C7 -7.1(8) . . . . ?
N1 C1 C6 C5 -177.2(6) . . . . ?
N1 C31 C32 C33 17.5(7) . . . . ?
N1 C31 C32 C37 -165.2(4) . . . . ?
N2 C7 C8 C9 -0.7(8) . . . . ?
N2 C11 C12 N3 70.2(7) . . . . ?
N2 C11 C12 C13 -109.3(5) . . . . ?
N3 C12 C13 C14 -0.5(8) . . . . ?
N3 C16 C23 N4 -0.2(7) . . . . ?
N3 C16 C23 C24 -179.1(5) . . . . ?
N4 C23 C24 C25 -0.3(9) . . . . ?
C1 N1 C31 O1 -1.7(8) . . . . ?
C1 N1 C31 C32 177.2(4) . . . . ?
C1 C2 C3 C4 2.9(9) . . . . ?
C1 C2 C7 N2 29.4(8) . . . . ?
C1 C2 C7 C8 -150.9(5) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C2 C7 C8 C9 179.6(5) . . . . ?
C3 C2 C7 N2 -152.7(5) . . . . ?
C3 C2 C7 C8 27.0(7) . . . . ?
C3 C4 C5 C6 -1.9(11) . . . . ?
C4 C5 C6 C1 1.7(10) . . . . ?
C6 C1 C2 C3 -3.1(8) . . . . ?
C6 C1 C2 C7 174.8(5) . . . . ?
C7 N2 C11 C10 1.2(8) . . . . ?
C7 N2 C11 C12 179.0(4) . . . . ?
C7 C2 C3 C4 -175.2(6) . . . . ?
C7 C8 C9 C10 1.5(9) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 N2 -0.3(9) . . . . ?
C9 C10 C11 C12 -178.1(5) . . . . ?
C10 C11 C12 N3 -111.9(6) . . . . ?
C10 C11 C12 C13 68.6(7) . . . . ?
C11 N2 C7 C2 179.0(4) . . . . ?
C11 N2 C7 C8 -0.7(7) . . . . ?
C11 C12 C13 C14 179.0(5) . . . . ?
C12 N3 C16 C15 -2.0(7) . . . . ?
C12 N3 C16 C23 177.9(4) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C12 C13 C14 C17 179.8(5) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C13 C14 C17 C18 154.4(6) . . . . ?
C13 C14 C17 C22 -24.6(10) . . . . ?
C14 C15 C16 N3 2.1(8) . . . . ?
C14 C15 C16 C23 -177.8(5) . . . . ?
C14 C17 C18 C19 178.9(6) . . . . ?
C14 C17 C22 C21 -178.8(8) . . . . ?
C15 C14 C17 C18 -26.4(8) . . . . ?
C15 C14 C17 C22 154.6(7) . . . . ?
C15 C16 C23 N4 179.8(5) . . . . ?
C15 C16 C23 C24 0.8(8) . . . . ?
C16 N3 C12 C11 -178.3(4) . . . . ?
C16 N3 C12 C13 1.2(7) . . . . ?
C16 C23 C24 C25 178.5(5) . . . . ?
C17 C14 C15 C16 179.4(5) . . . . ?
C17 C18 C19 C20 0.9(11) . . . . ?
C18 C17 C22 C21 2.2(13) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?
C19 C20 C21 C22 0.0(15) . . . . ?
C20 C21 C22 C17 -1.2(16) . . . . ?
C22 C17 C18 C19 -2.1(10) . . . . ?
C23 N4 C27 C26 1.8(9) . . . . ?
C23 C24 C25 C26 -1.7(10) . . . . ?
C24 C25 C26 C27 3.7(11) . . . . ?
C25 C26 C27 N4 -3.9(11) . . . . ?
C27 N4 C23 C16 -178.6(5) . . . . ?
C27 N4 C23 C24 0.3(8) . . . . ?
C31 N1 C1 C2 167.6(5) . . . . ?
C31 N1 C1 C6 -14.3(8) . . . . ?
C31 C32 C33 C34 178.0(5) . . . . ?
C31 C32 C37 C36 -179.0(5) . . . . ?
C32 C33 C34 C35 -0.5(9) . . . . ?
C33 C32 C37 C36 -1.6(8) . . . . ?
C33 C34 C35 C36 1.0(10) . . . . ?
C34 C35 C36 C37 -1.9(9) . . . . ?
C35 C36 C37 C32 2.2(8) . . . . ?
C37 C32 C33 C34 0.8(8) . . . . ?

_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 0.000 0.500 335.6 78.7 ?
2 0.000 0.500 0.000 335.6 78.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.644
