# 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_mo_PDJKC4c_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2f8pfv
_database_code_depnum_ccdc_archive 'CCDC 2242677'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            KC4
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Mn N3 O3,(C H2 Cl2)'
_chemical_formula_sum            'C33 H30 Mn Cl2 N3 O3'
_chemical_formula_weight         642.46

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   35.058(4)
_cell_length_b                   8.1500(9)
_cell_length_c                   23.637(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.810(4)
_cell_angle_gamma                90
_cell_volume                     6080.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.4545
_cell_measurement_theta_max      28.0204

_exptl_crystal_description       shard
_exptl_crystal_colour            'translucent pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             2610
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.122
_exptl_absorpt_coefficient_mu    0.649
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Bruker Apex Duo CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            71338
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.290
_diffrn_reflns_theta_max         29.566
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8538
_reflns_number_gt                6647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
Density for disordered solvent was modeled using the squeeze method in
PLATON. This volume can be incompletely modeled by partially-occupied
CH2CL2 molecule but there is additional unattributed difference density
at this site if it is modeled as such.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+18.8405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8538
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1404
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.38226(2) 0.30008(4) 0.35343(2) 0.02326(9) Uani 1 1 d . . . . .
N2 N 0.43788(6) 0.3923(2) 0.35248(9) 0.0271(4) Uani 1 1 d . . . . .
C3 C 0.46117(7) 0.3291(3) 0.32503(11) 0.0302(5) Uani 1 1 d . . . . .
C4 C 0.44238(7) 0.2115(3) 0.27192(11) 0.0277(5) Uani 1 1 d . . . . .
C5 C 0.41678(7) 0.2715(3) 0.21187(12) 0.0283(5) Uani 1 1 d . . . . .
C6 C 0.40634(8) 0.4520(3) 0.20042(12) 0.0343(5) Uani 1 1 d . . . . .
H6A H 0.4310 0.5113 0.2014 0.051 Uiso 1 1 calc R U . . .
H6B H 0.3991 0.4951 0.2332 0.051 Uiso 1 1 calc R U . . .
H6C H 0.3822 0.4667 0.1592 0.051 Uiso 1 1 calc R U . . .
O38 O 0.31017(6) 0.1388(2) 0.36312(10) 0.0395(4) Uani 1 1 d . . . . .
C37 C 0.33770(8) 0.2131(3) 0.36189(11) 0.0285(5) Uani 1 1 d . . . . .
O36 O 0.38055(6) -0.0368(2) 0.30799(9) 0.0353(4) Uani 1 1 d . . . . .
C35 C 0.38319(7) 0.0971(3) 0.32369(11) 0.0263(4) Uani 1 1 d . . . . .
O34 O 0.31924(6) 0.4017(3) 0.22630(9) 0.0443(5) Uani 1 1 d . . . . .
C33 C 0.34492(8) 0.3709(3) 0.27526(11) 0.0309(5) Uani 1 1 d . . . . .
N32 N 0.44391(8) 0.1707(3) 0.48823(11) 0.0415(6) Uani 1 1 d . . . . .
C31 C 0.42113(8) 0.2163(3) 0.43895(11) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.40316(8) 0.1634(3) 0.16128(12) 0.0323(5) Uani 1 1 d . . . . .
H7 H 0.3851 0.2025 0.1204 0.039 Uiso 1 1 calc R U . . .
N7 N 0.38838(7) 0.5255(2) 0.39844(9) 0.0296(4) Uani 1 1 d . . . . .
C8 C 0.41539(8) -0.0008(3) 0.16925(13) 0.0350(5) Uani 1 1 d . . . . .
C9 C 0.40122(10) -0.1148(4) 0.11385(15) 0.0458(7) Uani 1 1 d . . . . .
H9A H 0.3786 -0.0626 0.0773 0.069 Uiso 1 1 calc R U . . .
H9B H 0.3906 -0.2169 0.1237 0.069 Uiso 1 1 calc R U . . .
H9C H 0.4252 -0.1394 0.1044 0.069 Uiso 1 1 calc R U . . .
C10 C 0.44112(8) -0.0554(3) 0.22908(14) 0.0363(6) Uani 1 1 d . . . . .
H10 H 0.4496 -0.1672 0.2349 0.044 Uiso 1 1 calc R U . . .
C11 C 0.45502(7) 0.0469(3) 0.28106(13) 0.0317(5) Uani 1 1 d . . . . .
C12 C 0.48302(9) -0.0174(4) 0.34604(15) 0.0436(7) Uani 1 1 d . . . . .
H12A H 0.4829 -0.1376 0.3453 0.065 Uiso 1 1 calc R U . . .
H12B H 0.4723 0.0213 0.3757 0.065 Uiso 1 1 calc R U . . .
H12C H 0.5120 0.0224 0.3592 0.065 Uiso 1 1 calc R U . . .
C13 C 0.50332(8) 0.3744(4) 0.34321(13) 0.0396(6) Uani 1 1 d . . . . .
H13 H 0.5190 0.3263 0.3233 0.048 Uiso 1 1 calc R U . . .
C14 C 0.52202(9) 0.4881(4) 0.38971(14) 0.0456(7) Uani 1 1 d . . . . .
H14 H 0.5511 0.5158 0.4039 0.055 Uiso 1 1 calc R U . . .
C15 C 0.49814(9) 0.5611(3) 0.41544(12) 0.0433(7) Uani 1 1 d . . . . .
H15 H 0.5101 0.6439 0.4465 0.052 Uiso 1 1 calc R U . . .
C16 C 0.45577(8) 0.5130(3) 0.39565(11) 0.0325(5) Uani 1 1 d . . . . .
C17 C 0.42813(9) 0.5915(3) 0.41870(11) 0.0329(5) Uani 1 1 d . . . . .
C18 C 0.44113(10) 0.7292(3) 0.45733(12) 0.0418(7) Uani 1 1 d . . . . .
H18 H 0.4690 0.7713 0.4709 0.050 Uiso 1 1 calc R U . . .
C19 C 0.41311(11) 0.8027(3) 0.47534(13) 0.0476(8) Uani 1 1 d . . . . .
H19 H 0.4214 0.8954 0.5024 0.057 Uiso 1 1 calc R U . . .
C20 C 0.37277(11) 0.7407(3) 0.45381(13) 0.0443(7) Uani 1 1 d . . . . .
H20 H 0.3528 0.7928 0.4650 0.053 Uiso 1 1 calc R U . . .
C21 C 0.36098(9) 0.6011(3) 0.41544(11) 0.0348(6) Uani 1 1 d . . . . .
C22 C 0.31686(8) 0.5375(3) 0.39463(11) 0.0312(5) Uani 1 1 d . . . . .
C23 C 0.30832(8) 0.4440(3) 0.43751(11) 0.0333(5) Uani 1 1 d . . . . .
C24 C 0.34315(9) 0.3948(4) 0.50018(12) 0.0398(6) Uani 1 1 d . . . . .
H24A H 0.3646 0.3310 0.4936 0.060 Uiso 1 1 calc R U . . .
H24B H 0.3313 0.3281 0.5231 0.060 Uiso 1 1 calc R U . . .
H24C H 0.3563 0.4935 0.5246 0.060 Uiso 1 1 calc R U . . .
C25 C 0.26731(9) 0.3927(4) 0.42073(12) 0.0377(6) Uani 1 1 d . . . . .
H25 H 0.2614 0.3289 0.4496 0.045 Uiso 1 1 calc R U . . .
C26 C 0.23417(9) 0.4319(4) 0.36247(12) 0.0396(6) Uani 1 1 d . . . . .
C27 C 0.19009(9) 0.3728(5) 0.34576(15) 0.0568(9) Uani 1 1 d . . . . .
H27A H 0.1710 0.4671 0.3364 0.085 Uiso 1 1 calc R U . . .
H27B H 0.1898 0.3114 0.3812 0.085 Uiso 1 1 calc R U . . .
H27C H 0.1807 0.3013 0.3088 0.085 Uiso 1 1 calc R U . . .
C28 C 0.24351(9) 0.5284(3) 0.32195(12) 0.0403(6) Uani 1 1 d . . . . .
H28 H 0.2213 0.5582 0.2825 0.048 Uiso 1 1 calc R U . . .
C29 C 0.28446(9) 0.5832(3) 0.33709(12) 0.0351(6) Uani 1 1 d . . . . .
C30 C 0.29203(11) 0.7011(4) 0.29385(13) 0.0487(7) Uani 1 1 d . . . . .
H30A H 0.2731 0.6741 0.2501 0.073 Uiso 1 1 calc R U . . .
H30B H 0.3215 0.6925 0.3003 0.073 Uiso 1 1 calc R U . . .
H30C H 0.2864 0.8134 0.3030 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 C35 1.803(2) . ?
Mn1 C37 1.804(2) . ?
Mn1 C33 1.832(2) . ?
Mn1 C31 2.003(2) . ?
Mn1 N7 2.0871(19) . ?
Mn1 N2 2.099(2) . ?
N2 C3 1.347(3) . ?
N2 C16 1.358(3) . ?
C3 C13 1.397(3) . ?
C3 C4 1.486(3) . ?
C4 C5 1.396(3) . ?
C4 C11 1.399(3) . ?
C5 C7 1.391(3) . ?
C5 C6 1.512(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O38 C37 1.151(3) . ?
O36 C35 1.143(3) . ?
O34 C33 1.143(3) . ?
N32 C31 1.150(3) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9500 . ?
N7 C21 1.341(4) . ?
N7 C17 1.371(3) . ?
C8 C10 1.379(4) . ?
C8 C9 1.503(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.512(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.367(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.451(4) . ?
C17 C18 1.392(3) . ?
C18 C19 1.367(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.497(4) . ?
C22 C29 1.390(3) . ?
C22 C23 1.401(4) . ?
C23 C25 1.379(4) . ?
C23 C24 1.507(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C28 1.384(4) . ?
C26 C27 1.498(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.508(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C35 Mn1 C37 81.17(10) . . ?
C35 Mn1 C33 91.26(11) . . ?
C37 Mn1 C33 87.86(11) . . ?
C35 Mn1 C31 87.76(10) . . ?
C37 Mn1 C31 89.76(10) . . ?
C33 Mn1 C31 177.54(10) . . ?
C35 Mn1 N7 172.36(9) . . ?
C37 Mn1 N7 101.02(9) . . ?
C33 Mn1 N7 96.12(10) . . ?
C31 Mn1 N7 84.94(8) . . ?
C35 Mn1 N2 98.61(9) . . ?
C37 Mn1 N2 174.35(9) . . ?
C33 Mn1 N2 97.79(9) . . ?
C31 Mn1 N2 84.60(9) . . ?
N7 Mn1 N2 78.48(8) . . ?
C3 N2 C16 117.4(2) . . ?
C3 N2 Mn1 128.96(15) . . ?
C16 N2 Mn1 112.23(17) . . ?
N2 C3 C13 122.2(2) . . ?
N2 C3 C4 121.0(2) . . ?
C13 C3 C4 116.8(2) . . ?
C5 C4 C11 120.8(2) . . ?
C5 C4 C3 119.0(2) . . ?
C11 C4 C3 119.6(2) . . ?
C7 C5 C4 118.7(2) . . ?
C7 C5 C6 119.7(2) . . ?
C4 C5 C6 121.4(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O38 C37 Mn1 170.4(2) . . ?
O36 C35 Mn1 171.7(2) . . ?
O34 C33 Mn1 173.2(2) . . ?
N32 C31 Mn1 178.7(2) . . ?
C5 C7 C8 121.4(2) . . ?
C5 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C21 N7 C17 117.8(2) . . ?
C21 N7 Mn1 128.95(17) . . ?
C17 N7 Mn1 112.75(17) . . ?
C10 C8 C7 118.3(2) . . ?
C10 C8 C9 121.0(3) . . ?
C7 C8 C9 120.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 C11 122.4(2) . . ?
C8 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C4 118.3(2) . . ?
C10 C11 C12 120.9(2) . . ?
C4 C11 C12 120.8(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C3 C13 H13 120.0 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
N2 C16 C15 121.8(3) . . ?
N2 C16 C17 115.9(2) . . ?
C15 C16 C17 122.3(2) . . ?
N7 C17 C18 122.6(3) . . ?
N7 C17 C16 116.1(2) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
N7 C21 C20 121.3(3) . . ?
N7 C21 C22 121.0(2) . . ?
C20 C21 C22 117.7(3) . . ?
C29 C22 C23 120.8(3) . . ?
C29 C22 C21 121.1(2) . . ?
C23 C22 C21 117.8(2) . . ?
C25 C23 C22 118.8(2) . . ?
C25 C23 C24 120.0(2) . . ?
C22 C23 C24 121.3(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C26 121.9(3) . . ?
C23 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C28 C26 C25 117.8(3) . . ?
C28 C26 C27 121.9(3) . . ?
C25 C26 C27 120.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 122.1(2) . . ?
C26 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C22 C29 C28 118.5(3) . . ?
C22 C29 C30 121.6(3) . . ?
C28 C29 C30 119.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
C16 N2 C3 C13 5.2(3) . . . . ?
Mn1 N2 C3 C13 -160.31(19) . . . . ?
C16 N2 C3 C4 -172.5(2) . . . . ?
Mn1 N2 C3 C4 22.0(3) . . . . ?
N2 C3 C4 C5 78.4(3) . . . . ?
C13 C3 C4 C5 -99.4(3) . . . . ?
N2 C3 C4 C11 -110.0(3) . . . . ?
C13 C3 C4 C11 72.2(3) . . . . ?
C11 C4 C5 C7 1.5(3) . . . . ?
C3 C4 C5 C7 172.9(2) . . . . ?
C11 C4 C5 C6 -174.1(2) . . . . ?
C3 C4 C5 C6 -2.6(3) . . . . ?
C4 C5 C7 C8 -1.6(4) . . . . ?
C6 C5 C7 C8 174.0(2) . . . . ?
C5 C7 C8 C10 0.9(4) . . . . ?
C5 C7 C8 C9 -178.5(2) . . . . ?
C7 C8 C10 C11 0.1(4) . . . . ?
C9 C8 C10 C11 179.4(2) . . . . ?
C8 C10 C11 C4 -0.2(4) . . . . ?
C8 C10 C11 C12 179.7(2) . . . . ?
C5 C4 C11 C10 -0.6(3) . . . . ?
C3 C4 C11 C10 -172.0(2) . . . . ?
C5 C4 C11 C12 179.5(2) . . . . ?
C3 C4 C11 C12 8.1(3) . . . . ?
N2 C3 C13 C14 -0.9(4) . . . . ?
C4 C3 C13 C14 176.9(2) . . . . ?
C3 C13 C14 C15 -3.1(4) . . . . ?
C13 C14 C15 C16 2.8(4) . . . . ?
C3 N2 C16 C15 -5.5(3) . . . . ?
Mn1 N2 C16 C15 162.32(19) . . . . ?
C3 N2 C16 C17 173.0(2) . . . . ?
Mn1 N2 C16 C17 -19.2(2) . . . . ?
C14 C15 C16 N2 1.6(4) . . . . ?
C14 C15 C16 C17 -176.7(2) . . . . ?
C21 N7 C17 C18 2.0(3) . . . . ?
Mn1 N7 C17 C18 -170.89(19) . . . . ?
C21 N7 C17 C16 -175.8(2) . . . . ?
Mn1 N7 C17 C16 11.3(3) . . . . ?
N2 C16 C17 N7 5.5(3) . . . . ?
C15 C16 C17 N7 -176.1(2) . . . . ?
N2 C16 C17 C18 -172.4(2) . . . . ?
C15 C16 C17 C18 6.1(4) . . . . ?
N7 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C18 C19 177.0(2) . . . . ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C17 N7 C21 C20 -1.4(3) . . . . ?
Mn1 N7 C21 C20 170.18(19) . . . . ?
C17 N7 C21 C22 179.4(2) . . . . ?
Mn1 N7 C21 C22 -9.0(3) . . . . ?
C19 C20 C21 N7 -0.5(4) . . . . ?
C19 C20 C21 C22 178.7(2) . . . . ?
N7 C21 C22 C29 -86.1(3) . . . . ?
C20 C21 C22 C29 94.6(3) . . . . ?
N7 C21 C22 C23 100.1(3) . . . . ?
C20 C21 C22 C23 -79.1(3) . . . . ?
C29 C22 C23 C25 2.3(4) . . . . ?
C21 C22 C23 C25 176.1(2) . . . . ?
C29 C22 C23 C24 -179.6(2) . . . . ?
C21 C22 C23 C24 -5.8(3) . . . . ?
C22 C23 C25 C26 -0.2(4) . . . . ?
C24 C23 C25 C26 -178.4(2) . . . . ?
C23 C25 C26 C28 -1.5(4) . . . . ?
C23 C25 C26 C27 179.5(3) . . . . ?
C25 C26 C28 C29 1.3(4) . . . . ?
C27 C26 C28 C29 -179.7(3) . . . . ?
C23 C22 C29 C28 -2.5(4) . . . . ?
C21 C22 C29 C28 -176.0(2) . . . . ?
C23 C22 C29 C30 172.2(2) . . . . ?
C21 C22 C29 C30 -1.4(4) . . . . ?
C26 C28 C29 C22 0.6(4) . . . . ?
C26 C28 C29 C30 -174.1(3) . . . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.077



_chemical_properties_physical    Light-sensitive
