# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2224
_database_code_depnum_ccdc_archive 'CCDC 2036461'
loop_
_audit_author_name
_audit_author_address
'Lin MnNH'
;Southwest University of Science and Technology
China
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_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         'C30 H19 Br Mn N3 O4, H2 O'
_chemical_formula_sum            'C30 H21 Br Mn N3 O5'
_chemical_formula_weight         638.35
_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      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                   7.1335(3)
_cell_length_b                   27.4408(10)
_cell_length_c                   13.4270(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.758(4)
_cell_angle_gamma                90
_cell_volume                     2627.08(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      72.8510
_cell_measurement_theta_min      3.1770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79928
_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    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9917
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.541
_diffrn_reflns_theta_min         3.221
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  -9.00   1.00    1.00    --  -40.98 125.00 150.00   49
  2  ω   -112.00 -43.00   1.00    1.00    --  -40.98 -57.00 -30.00   69
  3  ω    -93.00 -13.00   1.00    1.00    --  -40.98 -57.00  30.00   80
  4  ω     51.00  96.00   1.00    1.00    --   40.98-125.00 -90.00   45
  5  ω     68.00  97.00   1.00    2.00    --  106.95 -95.00 -90.00   29
  6  ω     27.00  54.00   1.00    2.00    --  106.95 -95.00 -90.00   27
  7  ω     34.00 121.00   1.00    2.00    --  106.95-125.00  90.00   87
  8  ω     66.00 131.00   1.00    2.00    --  106.95 -77.00 120.00   65
  9  ω     83.00 143.00   1.00    2.00    --  106.95  45.00   0.00   60
 10  ω     76.00 176.00   1.00    2.00    --  106.95  77.00 -60.00  100
 11  ω     87.00 146.00   1.00    2.00    --  106.95  45.00-150.00   59
;
_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      0.0607946000
_diffrn_orient_matrix_UB_12      0.0392557000
_diffrn_orient_matrix_UB_13      0.0763986000
_diffrn_orient_matrix_UB_21      -0.0215704000
_diffrn_orient_matrix_UB_22      -0.0370241000
_diffrn_orient_matrix_UB_23      0.0851272000
_diffrn_orient_matrix_UB_31      0.2062547000
_diffrn_orient_matrix_UB_32      -0.0154190000
_diffrn_orient_matrix_UB_33      -0.0098893000
_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                3945
_reflns_number_total             5137
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (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         1.967
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.062
_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)+(0.1234P)²+11.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2187
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25),
  C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.92683(11) 0.66165(3) 0.37582(6) 0.0322(3) Uani 1 1 d . . . . .
Mn1 Mn 0.67465(13) 0.61265(3) 0.28992(7) 0.0156(3) Uani 1 1 d . . . . .
O1 O 0.7072(7) 0.67450(17) 0.1099(3) 0.0230(10) Uani 1 1 d . . . . .
O2 O 0.4103(7) 0.54939(18) 0.1788(4) 0.0279(11) Uani 1 1 d . . . . .
O3 O 0.9838(7) 0.56466(18) 0.1887(4) 0.0276(11) Uani 1 1 d . . . . .
O4 O 0.2274(7) 0.82932(17) 0.2782(4) 0.0240(10) Uani 1 1 d . . . . .
N1 N 0.4985(7) 0.78819(19) 0.2578(4) 0.0184(11) Uani 1 1 d . . . . .
H1 H 0.616789 0.786294 0.271617 0.022 Uiso 1 1 calc R U . . .
N2 N 0.4973(7) 0.65418(18) 0.3784(4) 0.0155(10) Uani 1 1 d . . . . .
N3 N 0.6672(7) 0.57044(18) 0.4187(4) 0.0161(10) Uani 1 1 d . . . . .
C1 C 0.5100(10) 0.8684(2) 0.3363(5) 0.0225(14) Uani 1 1 d . . . . .
C2 C 0.7028(10) 0.8672(3) 0.3530(5) 0.0258(14) Uani 1 1 d . . . . .
H2 H 0.771492 0.839659 0.337018 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7914(11) 0.9077(3) 0.3939(6) 0.0299(16) Uani 1 1 d . . . . .
H3 H 0.920287 0.907046 0.406483 0.036 Uiso 1 1 calc R U . . .
C4 C 0.6926(12) 0.9485(3) 0.4159(6) 0.0341(18) Uani 1 1 d . . . . .
H4 H 0.755366 0.975442 0.442472 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5018(12) 0.9505(3) 0.3996(6) 0.0346(18) Uani 1 1 d . . . . .
H5 H 0.435385 0.978675 0.414199 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4097(11) 0.9097(3) 0.3607(6) 0.0288(15) Uani 1 1 d . . . . .
H6 H 0.280018 0.910139 0.351116 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4003(9) 0.8270(2) 0.2885(5) 0.0198(13) Uani 1 1 d . . . . .
C8 C 0.4050(9) 0.7494(2) 0.2014(5) 0.0196(13) Uani 1 1 d . . . . .
C9 C 0.3590(8) 0.7056(2) 0.2463(5) 0.0176(12) Uani 1 1 d . . . . .
C10 C 0.2620(8) 0.6708(2) 0.1886(5) 0.0187(13) Uani 1 1 d . . . . .
H10 H 0.229373 0.641294 0.217253 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2140(9) 0.6796(3) 0.0903(5) 0.0235(14) Uani 1 1 d . . . . .
H11 H 0.145186 0.656704 0.053643 0.028 Uiso 1 1 calc R U . . .
C12 C 0.2691(10) 0.7231(3) 0.0456(5) 0.0244(14) Uani 1 1 d . . . . .
H12 H 0.243465 0.728544 -0.021838 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3611(10) 0.7577(2) 0.1022(5) 0.0240(14) Uani 1 1 d . . . . .
H13 H 0.394406 0.787168 0.073283 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4012(8) 0.6947(2) 0.3528(5) 0.0167(12) Uani 1 1 d . . . . .
C15 C 0.3324(8) 0.7259(2) 0.4267(5) 0.0191(13) Uani 1 1 d . . . . .
H15 H 0.266226 0.753812 0.408038 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3620(9) 0.7156(2) 0.5255(5) 0.0203(13) Uani 1 1 d . . . . .
H16 H 0.317986 0.736308 0.574386 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4606(9) 0.6730(2) 0.5511(5) 0.0197(13) Uani 1 1 d . . . . .
H17 H 0.482626 0.664776 0.617667 0.024 Uiso 1 1 calc R U . . .
C18 C 0.5244(8) 0.6434(2) 0.4767(5) 0.0150(12) Uani 1 1 d . . . . .
C19 C 0.6181(8) 0.5961(2) 0.4976(5) 0.0167(12) Uani 1 1 d . . . . .
C20 C 0.6437(9) 0.5786(2) 0.5962(5) 0.0198(13) Uani 1 1 d . . . . .
H20 H 0.613978 0.598290 0.649836 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7109(9) 0.5334(2) 0.6122(5) 0.0192(13) Uani 1 1 d . . . . .
H21 H 0.730403 0.522015 0.676904 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7521(8) 0.5032(2) 0.5298(5) 0.0186(13) Uani 1 1 d . . . . .
C23 C 0.7278(8) 0.5234(2) 0.4320(5) 0.0184(13) Uani 1 1 d . . . . .
C24 C 0.7615(9) 0.4931(2) 0.3501(5) 0.0201(13) Uani 1 1 d . . . . .
H24 H 0.743338 0.504968 0.285661 0.024 Uiso 1 1 calc R U . . .
C25 C 0.8215(9) 0.4456(2) 0.3648(6) 0.0231(14) Uani 1 1 d . . . . .
H25 H 0.843220 0.426098 0.309721 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8501(9) 0.4264(2) 0.4599(6) 0.0230(14) Uani 1 1 d . . . . .
H26 H 0.893147 0.394606 0.467989 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8147(9) 0.4545(2) 0.5416(5) 0.0218(13) Uani 1 1 d . . . . .
H27 H 0.831901 0.441483 0.605213 0.026 Uiso 1 1 calc R U . . .
C28 C 0.8628(9) 0.5816(2) 0.2299(5) 0.0199(13) Uani 1 1 d . . . . .
C29 C 0.5059(9) 0.5754(2) 0.2247(5) 0.0210(13) Uani 1 1 d . . . . .
C30 C 0.6874(9) 0.6530(2) 0.1822(5) 0.0201(13) Uani 1 1 d . . . . .
O5 O -0.0986(7) 0.76779(18) 0.2674(4) 0.0261(10) Uani 1 1 d G . . . .
H5A H 0.009450 0.777632 0.251599 0.039 Uiso 1 1 d G U . . .
H5B H -0.081353 0.738507 0.286198 0.039 Uiso 1 1 d G 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 2.4995(12) . ?
Mn1 N2 2.098(5) . ?
Mn1 N3 2.083(5) . ?
Mn1 C28 1.801(7) . ?
Mn1 C29 1.788(7) . ?
Mn1 C30 1.826(7) . ?
O1 C30 1.148(8) . ?
O2 C29 1.152(8) . ?
O3 C28 1.138(8) . ?
O4 C7 1.239(8) . ?
N1 H1 0.8600 . ?
N1 C7 1.347(8) . ?
N1 C8 1.457(8) . ?
N2 C14 1.345(8) . ?
N2 C18 1.360(8) . ?
N3 C19 1.328(8) . ?
N3 C23 1.370(8) . ?
C1 C2 1.387(10) . ?
C1 C6 1.386(10) . ?
C1 C7 1.510(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(10) . ?
C6 H6 0.9300 . ?
C8 C9 1.388(9) . ?
C8 C13 1.379(10) . ?
C9 C10 1.398(9) . ?
C9 C14 1.483(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.398(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.410(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.403(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(9) . ?
C18 C19 1.481(8) . ?
C19 C20 1.415(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.344(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.420(9) . ?
C22 C23 1.431(9) . ?
C22 C27 1.418(9) . ?
C23 C24 1.407(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(10) . ?
C27 H27 0.9300 . ?
O5 H5A 0.8500 . ?
O5 H5B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 Br1 83.35(14) . . ?
N3 Mn1 Br1 87.27(14) . . ?
N3 Mn1 N2 78.5(2) . . ?
C28 Mn1 Br1 85.7(2) . . ?
C28 Mn1 N2 168.8(2) . . ?
C28 Mn1 N3 98.4(3) . . ?
C28 Mn1 C30 82.9(3) . . ?
C29 Mn1 Br1 176.3(2) . . ?
C29 Mn1 N2 100.3(2) . . ?
C29 Mn1 N3 93.2(3) . . ?
C29 Mn1 C28 90.6(3) . . ?
C29 Mn1 C30 90.4(3) . . ?
C30 Mn1 Br1 89.2(2) . . ?
C30 Mn1 N2 99.5(2) . . ?
C30 Mn1 N3 176.2(2) . . ?
C7 N1 H1 119.9 . . ?
C7 N1 C8 120.2(5) . . ?
C8 N1 H1 119.9 . . ?
C14 N2 Mn1 128.0(4) . . ?
C14 N2 C18 119.0(5) . . ?
C18 N2 Mn1 111.1(4) . . ?
C19 N3 Mn1 112.4(4) . . ?
C19 N3 C23 119.0(6) . . ?
C23 N3 Mn1 128.0(4) . . ?
C2 C1 C6 119.8(7) . . ?
C2 C1 C7 123.4(6) . . ?
C6 C1 C7 116.7(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(7) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(7) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 120.4(7) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O4 C7 N1 122.1(6) . . ?
O4 C7 C1 120.7(6) . . ?
N1 C7 C1 117.2(6) . . ?
C9 C8 N1 121.2(6) . . ?
C13 C8 N1 117.9(6) . . ?
C13 C8 C9 120.9(6) . . ?
C8 C9 C10 118.0(6) . . ?
C8 C9 C14 123.3(6) . . ?
C10 C9 C14 118.6(6) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(6) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(6) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.7(7) . . ?
C12 C13 H13 119.6 . . ?
N2 C14 C9 120.0(6) . . ?
N2 C14 C15 120.5(6) . . ?
C15 C14 C9 119.4(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(6) . . ?
C17 C16 H16 120.9 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
N2 C18 C17 122.4(6) . . ?
N2 C18 C19 115.1(5) . . ?
C17 C18 C19 122.4(6) . . ?
N3 C19 C18 116.2(5) . . ?
N3 C19 C20 122.4(6) . . ?
C20 C19 C18 121.3(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 117.8(6) . . ?
C27 C22 C21 122.4(6) . . ?
C27 C22 C23 119.8(6) . . ?
N3 C23 C22 120.9(6) . . ?
N3 C23 C24 121.1(6) . . ?
C24 C23 C22 118.0(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(7) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(7) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(6) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
O3 C28 Mn1 175.6(6) . . ?
O2 C29 Mn1 174.0(6) . . ?
O1 C30 Mn1 172.5(6) . . ?
H5A O5 H5B 104.5 . . ?

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 N2 C14 C9 21.2(8) . . . . ?
Mn1 N2 C14 C15 -161.7(4) . . . . ?
Mn1 N2 C18 C17 164.0(5) . . . . ?
Mn1 N2 C18 C19 -19.2(6) . . . . ?
Mn1 N3 C19 C18 17.9(6) . . . . ?
Mn1 N3 C19 C20 -165.4(5) . . . . ?
Mn1 N3 C23 C22 165.8(4) . . . . ?
Mn1 N3 C23 C24 -16.5(8) . . . . ?
N1 C8 C9 C10 177.2(6) . . . . ?
N1 C8 C9 C14 -0.4(10) . . . . ?
N1 C8 C13 C12 -178.4(6) . . . . ?
N2 C14 C15 C16 0.0(9) . . . . ?
N2 C18 C19 N3 1.1(8) . . . . ?
N2 C18 C19 C20 -175.6(5) . . . . ?
N3 C19 C20 C21 -3.5(10) . . . . ?
N3 C23 C24 C25 -179.6(6) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
C2 C1 C6 C5 1.6(11) . . . . ?
C2 C1 C7 O4 177.7(6) . . . . ?
C2 C1 C7 N1 -2.4(10) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C4 C5 C6 C1 -1.9(12) . . . . ?
C6 C1 C2 C3 -0.1(10) . . . . ?
C6 C1 C7 O4 -4.6(10) . . . . ?
C6 C1 C7 N1 175.3(6) . . . . ?
C7 N1 C8 C9 -102.5(7) . . . . ?
C7 N1 C8 C13 76.6(8) . . . . ?
C7 C1 C2 C3 177.5(6) . . . . ?
C7 C1 C6 C5 -176.1(7) . . . . ?
C8 N1 C7 O4 6.6(10) . . . . ?
C8 N1 C7 C1 -173.3(5) . . . . ?
C8 C9 C10 C11 0.2(9) . . . . ?
C8 C9 C14 N2 -126.1(7) . . . . ?
C8 C9 C14 C15 56.8(9) . . . . ?
C9 C8 C13 C12 0.7(10) . . . . ?
C9 C10 C11 C12 2.6(10) . . . . ?
C9 C14 C15 C16 177.1(6) . . . . ?
C10 C9 C14 N2 56.3(8) . . . . ?
C10 C9 C14 C15 -120.8(6) . . . . ?
C10 C11 C12 C13 -3.7(10) . . . . ?
C11 C12 C13 C8 2.1(10) . . . . ?
C13 C8 C9 C10 -1.9(9) . . . . ?
C13 C8 C9 C14 -179.5(6) . . . . ?
C14 N2 C18 C17 -1.5(9) . . . . ?
C14 N2 C18 C19 175.2(5) . . . . ?
C14 C9 C10 C11 178.0(6) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 C18 0.3(9) . . . . ?
C16 C17 C18 N2 0.8(9) . . . . ?
C16 C17 C18 C19 -175.7(6) . . . . ?
C17 C18 C19 N3 177.9(6) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C18 N2 C14 C9 -176.0(5) . . . . ?
C18 N2 C14 C15 1.1(9) . . . . ?
C18 C19 C20 C21 173.0(6) . . . . ?
C19 N3 C23 C22 -4.8(9) . . . . ?
C19 N3 C23 C24 172.9(6) . . . . ?
C19 C20 C21 C22 -1.3(9) . . . . ?
C20 C21 C22 C23 2.9(9) . . . . ?
C20 C21 C22 C27 -176.9(6) . . . . ?
C21 C22 C23 N3 0.2(9) . . . . ?
C21 C22 C23 C24 -177.6(5) . . . . ?
C21 C22 C27 C26 179.0(6) . . . . ?
C22 C23 C24 C25 -1.8(9) . . . . ?
C23 N3 C19 C18 -170.1(5) . . . . ?
C23 N3 C19 C20 6.6(9) . . . . ?
C23 C22 C27 C26 -0.7(9) . . . . ?
C23 C24 C25 C26 0.1(10) . . . . ?
C24 C25 C26 C27 1.4(10) . . . . ?
C25 C26 C27 C22 -1.0(10) . . . . ?
C27 C22 C23 N3 179.9(5) . . . . ?
C27 C22 C23 C24 2.1(9) . . . . ?

_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 1.301
_oxdiff_exptl_absorpt_empirical_full_min 0.665
