# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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data_k0247_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2756g3
_database_code_depnum_ccdc_archive 'CCDC 2060584'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acscatal.1c02238 2021
loop_
_audit_author_name
_audit_author_address
'Matthew Elsby'
;University of Ottawa
Canada
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MnC30N2S4H32
_chemical_formula_moiety         'C30 H32 Mn N2 S4'
_chemical_formula_sum            'C30 H32 Mn N2 S4'
_chemical_formula_weight         603.75
_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'
S S 0.1246 0.1234 '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                   11.3144(19)
_cell_length_b                   11.4859(18)
_cell_length_c                   12.220(2)
_cell_angle_alpha                88.259(5)
_cell_angle_beta                 81.481(5)
_cell_angle_gamma                65.401(4)
_cell_volume                     1427.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    203.65
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1311 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.8445. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17925
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_min         1.686
_diffrn_ambient_temperature      203.65
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4475
_reflns_number_total             6988
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      0.975
_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)+(0.0481P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1103
_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:
 C8(H8A,H8B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C28(H28), C12(H12), C10(H10), C2(H2), C5(H5), C25(H25), C17(H17),
 C3(H3), C4(H4), C11(H11), C20(H20), C18(H18), C26(H26), C19(H19), C27(H27)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.37575(4) 0.32978(3) 0.28772(3) 0.02741(12) Uani 1 1 d . . . . .
S2 S 0.54465(6) 0.41072(6) 0.15952(6) 0.03082(17) Uani 1 1 d . . . . .
S1 S 0.16016(6) 0.30078(6) 0.36176(6) 0.03204(17) Uani 1 1 d . . . . .
S3 S 0.34131(7) 0.49482(6) 0.45267(6) 0.03368(18) Uani 1 1 d . . . . .
S4 S 0.48819(7) 0.11564(6) 0.16401(6) 0.03501(18) Uani 1 1 d . . . . .
N2 N 0.5175(2) 0.19472(19) 0.37535(19) 0.0303(5) Uani 1 1 d . . . . .
N1 N 0.2448(2) 0.43128(19) 0.17808(19) 0.0303(5) Uani 1 1 d . . . . .
C1 C 0.1767(2) 0.3669(2) 0.1448(2) 0.0282(6) Uani 1 1 d . . . . .
C29 C 0.2957(3) 0.3982(2) 0.5522(2) 0.0300(6) Uani 1 1 d . . . . .
C6 C 0.1296(2) 0.2961(2) 0.2236(2) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.3112(3) 0.6099(2) 0.1442(2) 0.0307(6) Uani 1 1 d . . . . .
C24 C 0.3881(3) 0.2711(2) 0.5597(2) 0.0303(6) Uani 1 1 d . . . . .
C21 C 0.6428(2) 0.0898(2) 0.2019(2) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.4339(2) 0.5749(2) 0.1791(2) 0.0272(6) Uani 1 1 d . . . . .
C16 C 0.6381(2) 0.1266(2) 0.3133(2) 0.0305(6) Uani 1 1 d . . . . .
C8 C 0.2738(3) 0.5135(2) 0.0940(2) 0.0324(6) Uani 1 1 d . . . . .
H8A H 0.196383 0.559015 0.057452 0.039 Uiso 1 1 calc R . . . .
H8B H 0.346105 0.460030 0.037687 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4653(3) 0.6657(2) 0.2240(2) 0.0323(6) Uani 1 1 d . . . . .
H13 H 0.547673 0.641291 0.247250 0.039 Uiso 1 1 calc R . . . .
C23 C 0.5225(3) 0.2175(2) 0.4911(2) 0.0333(7) Uani 1 1 d . . . . .
H23A H 0.562931 0.277616 0.495189 0.040 Uiso 1 1 calc R . . . .
H23B H 0.577928 0.136712 0.521929 0.040 Uiso 1 1 calc R . . . .
C28 C 0.1748(3) 0.4439(3) 0.6187(2) 0.0386(7) Uani 1 1 d . . . . .
H28 H 0.113405 0.528635 0.612353 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3748(3) 0.7928(2) 0.2345(2) 0.0380(7) Uani 1 1 d . . . . .
H12 H 0.395598 0.854405 0.265759 0.046 Uiso 1 1 calc R . . . .
C10 C 0.2234(3) 0.7384(2) 0.1551(3) 0.0390(7) Uani 1 1 d . . . . .
H10 H 0.140958 0.764063 0.131740 0.047 Uiso 1 1 calc R . . . .
C2 C 0.1476(3) 0.3634(3) 0.0360(2) 0.0360(7) Uani 1 1 d . . . . .
H2 H 0.176825 0.407543 -0.019797 0.043 Uiso 1 1 calc R . . . .
C5 C 0.0572(3) 0.2323(2) 0.1961(3) 0.0362(7) Uani 1 1 d . . . . .
H5 H 0.025594 0.188757 0.250865 0.043 Uiso 1 1 calc R . . . .
C25 C 0.3535(3) 0.1945(3) 0.6358(2) 0.0381(7) Uani 1 1 d . . . . .
H25 H 0.413631 0.109231 0.641932 0.046 Uiso 1 1 calc R . . . .
C17 C 0.7616(3) 0.0896(2) 0.3499(3) 0.0368(7) Uani 1 1 d . . . . .
H17 H 0.764434 0.106171 0.424077 0.044 Uiso 1 1 calc R . . . .
C3 C 0.0772(3) 0.2968(3) 0.0103(3) 0.0397(7) Uani 1 1 d . . . . .
H3 H 0.060759 0.295940 -0.062802 0.048 Uiso 1 1 calc R . . . .
C4 C 0.0307(3) 0.2316(3) 0.0889(3) 0.0404(7) Uani 1 1 d . . . . .
H4 H -0.017965 0.187716 0.070354 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2548(3) 0.8292(3) 0.1995(3) 0.0423(7) Uani 1 1 d . . . . .
H11 H 0.194317 0.915660 0.205826 0.051 Uiso 1 1 calc R . . . .
C20 C 0.7597(3) 0.0329(2) 0.1319(3) 0.0406(7) Uani 1 1 d . . . . .
H20 H 0.758677 0.013341 0.058009 0.049 Uiso 1 1 calc R . . . .
C18 C 0.8785(3) 0.0292(2) 0.2780(3) 0.0425(8) Uani 1 1 d . . . . .
H18 H 0.958949 0.005195 0.304639 0.051 Uiso 1 1 calc R . . . .
C15 C 0.6791(3) 0.3969(3) 0.2281(3) 0.0436(8) Uani 1 1 d . . . . .
H15A H 0.646710 0.425267 0.305028 0.065 Uiso 1 1 calc GR . . . .
H15B H 0.720623 0.449630 0.192177 0.065 Uiso 1 1 calc GR . . . .
H15C H 0.742759 0.308156 0.224323 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.2326(3) 0.2405(3) 0.7029(3) 0.0457(8) Uani 1 1 d . . . . .
H26 H 0.211186 0.186758 0.753802 0.055 Uiso 1 1 calc R . . . .
C19 C 0.8787(3) 0.0036(3) 0.1680(3) 0.0475(8) Uani 1 1 d . . . . .
H19 H 0.957987 -0.032749 0.118907 0.057 Uiso 1 1 calc R . . . .
C22 C 0.5065(3) 0.1498(3) 0.0189(2) 0.0490(8) Uani 1 1 d . . . . .
H22A H 0.422363 0.177174 -0.007240 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.569940 0.073284 -0.022736 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.536873 0.217448 0.008634 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.1437(3) 0.3654(3) 0.6949(3) 0.0465(8) Uani 1 1 d . . . . .
H27 H 0.061951 0.397271 0.741042 0.056 Uiso 1 1 calc R . . . .
C30 C 0.1896(3) 0.6331(3) 0.4470(3) 0.0510(9) Uani 1 1 d . . . . .
H30A H 0.202451 0.686645 0.387595 0.077 Uiso 1 1 calc GR . . . .
H30B H 0.162084 0.681546 0.516833 0.077 Uiso 1 1 calc GR . . . .
H30C H 0.122505 0.605874 0.433383 0.077 Uiso 1 1 calc GR . . . .
C7 C 0.2041(4) 0.1380(3) 0.4050(3) 0.0614(10) Uani 1 1 d . . . . .
H7A H 0.275141 0.079737 0.351821 0.092 Uiso 1 1 calc GR . . . .
H7B H 0.128416 0.117809 0.409277 0.092 Uiso 1 1 calc GR . . . .
H7C H 0.232235 0.129151 0.477223 0.092 Uiso 1 1 calc GR . . . .


_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 S2 2.7339(9) . ?
Mn1 S1 2.6237(9) . ?
Mn1 S3 2.6819(8) . ?
Mn1 S4 2.6466(8) . ?
Mn1 N2 2.112(2) . ?
Mn1 N1 2.099(2) . ?
S2 C14 1.776(2) . ?
S2 C15 1.792(3) . ?
S1 C6 1.780(3) . ?
S1 C7 1.807(3) . ?
S3 C29 1.785(3) . ?
S3 C30 1.798(3) . ?
S4 C21 1.778(3) . ?
S4 C22 1.805(3) . ?
N2 C16 1.374(3) . ?
N2 C23 1.460(3) . ?
N1 C1 1.376(3) . ?
N1 C8 1.468(3) . ?
C1 C6 1.425(4) . ?
C1 C2 1.421(4) . ?
C29 C24 1.408(3) . ?
C29 C28 1.381(4) . ?
C6 C5 1.384(3) . ?
C9 C14 1.404(3) . ?
C9 C8 1.513(3) . ?
C9 C10 1.392(3) . ?
C24 C23 1.506(4) . ?
C24 C25 1.386(4) . ?
C21 C16 1.424(4) . ?
C21 C20 1.374(4) . ?
C14 C13 1.384(3) . ?
C16 C17 1.419(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C13 H13 0.9400 . ?
C13 C12 1.388(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C28 H28 0.9400 . ?
C28 C27 1.386(4) . ?
C12 H12 0.9400 . ?
C12 C11 1.374(4) . ?
C10 H10 0.9400 . ?
C10 C11 1.382(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.384(4) . ?
C5 H5 0.9400 . ?
C5 C4 1.388(4) . ?
C25 H25 0.9400 . ?
C25 C26 1.384(4) . ?
C17 H17 0.9400 . ?
C17 C18 1.389(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9400 . ?
C11 H11 0.9400 . ?
C20 H20 0.9400 . ?
C20 C19 1.382(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.384(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C26 H26 0.9400 . ?
C26 C27 1.377(4) . ?
C19 H19 0.9400 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C27 H27 0.9400 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?

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
S1 Mn1 S2 159.85(3) . . ?
S1 Mn1 S3 93.89(3) . . ?
S1 Mn1 S4 95.51(3) . . ?
S3 Mn1 S2 91.21(3) . . ?
S4 Mn1 S2 86.83(3) . . ?
S4 Mn1 S3 157.83(3) . . ?
N2 Mn1 S2 96.30(6) . . ?
N2 Mn1 S1 103.55(6) . . ?
N2 Mn1 S3 85.00(6) . . ?
N2 Mn1 S4 73.29(6) . . ?
N1 Mn1 S2 84.23(7) . . ?
N1 Mn1 S1 75.63(6) . . ?
N1 Mn1 S3 106.96(6) . . ?
N1 Mn1 S4 94.82(6) . . ?
N1 Mn1 N2 168.02(8) . . ?
C14 S2 Mn1 93.22(9) . . ?
C14 S2 C15 104.26(12) . . ?
C15 S2 Mn1 111.85(11) . . ?
C6 S1 Mn1 90.19(9) . . ?
C6 S1 C7 103.70(14) . . ?
C7 S1 Mn1 108.92(13) . . ?
C29 S3 Mn1 91.17(9) . . ?
C29 S3 C30 103.58(14) . . ?
C30 S3 Mn1 108.28(11) . . ?
C21 S4 Mn1 89.76(8) . . ?
C21 S4 C22 103.34(14) . . ?
C22 S4 Mn1 110.95(10) . . ?
C16 N2 Mn1 115.13(18) . . ?
C16 N2 C23 114.4(2) . . ?
C23 N2 Mn1 121.80(15) . . ?
C1 N1 Mn1 113.79(16) . . ?
C1 N1 C8 114.2(2) . . ?
C8 N1 Mn1 122.47(16) . . ?
N1 C1 C6 119.2(2) . . ?
N1 C1 C2 125.6(2) . . ?
C2 C1 C6 115.2(2) . . ?
C24 C29 S3 117.2(2) . . ?
C28 C29 S3 122.2(2) . . ?
C28 C29 C24 120.6(3) . . ?
C1 C6 S1 116.82(19) . . ?
C5 C6 S1 121.1(2) . . ?
C5 C6 C1 122.0(3) . . ?
C14 C9 C8 122.2(2) . . ?
C10 C9 C14 117.9(2) . . ?
C10 C9 C8 119.9(2) . . ?
C29 C24 C23 122.7(2) . . ?
C25 C24 C29 117.8(3) . . ?
C25 C24 C23 119.5(2) . . ?
C16 C21 S4 114.96(19) . . ?
C20 C21 S4 123.2(2) . . ?
C20 C21 C16 121.7(3) . . ?
C9 C14 S2 116.29(18) . . ?
C13 C14 S2 122.9(2) . . ?
C13 C14 C9 120.8(2) . . ?
N2 C16 C21 118.7(2) . . ?
N2 C16 C17 125.7(3) . . ?
C17 C16 C21 115.7(2) . . ?
N1 C8 C9 111.7(2) . . ?
N1 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.7(3) . . ?
C12 C13 H13 120.1 . . ?
N2 C23 C24 112.2(2) . . ?
N2 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C6 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C21 C20 H20 119.3 . . ?
C21 C20 C19 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
S4 C22 H22A 109.5 . . ?
S4 C22 H22B 109.5 . . ?
S4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
S3 C30 H30A 109.5 . . ?
S3 C30 H30B 109.5 . . ?
S3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_olex2_submission_original_sample_id Mn(bis-amido)
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_s0526_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2756h4
_database_code_depnum_ccdc_archive 'CCDC 2060585'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acscatal.1c02238 2021
loop_
_audit_author_name
_audit_author_address
'Matthew Elsby'
;University of Ottawa
Canada
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 Mn N4 S4, C4 H7 O'
_chemical_formula_sum            'C44 H47 Mn N4 O S4'
_chemical_formula_weight         831.03
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.8594(10)
_cell_length_b                   19.0914(13)
_cell_length_c                   16.2268(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.000(2)
_cell_angle_gamma                90
_cell_volume                     4183.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1237 before and 0.0700 after correction. The Ratio of minimum to maximum transmission is 0.7358. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.37
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            117743
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         1.672
_diffrn_ambient_temperature      200.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10176
_reflns_number_total             12917
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.570
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²+1.6834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1375
_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:
 C8(H8A,H8B), C23(H23A,H23B), C42(H42A,H42B), C41(H41A,H41B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C40(H40), C17(H17), C19(H19), C5(H5), C18(H18), C25(H25), C39(H39),
 C2(H2), C10(H10), C4(H4), C37(H37), C3(H3), C13(H13), C31(H31), C38(H38),
 C26(H26), C28(H28), C12(H12), C27(H27), C11(H11), C34(H34), C33(H33), C32(H32),
  C44(H44)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C22(H22A,H22B,H22C), C15(H15A,H15B,H15C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.74234(2) 0.35643(2) 0.93513(2) 0.02786(7) Uani 1 1 d . . . . .
S2 S 0.63588(3) 0.25196(2) 0.98452(3) 0.03256(9) Uani 1 1 d . . . . .
S1 S 0.70906(3) 0.45349(2) 1.04907(3) 0.03528(10) Uani 1 1 d . . . . .
S4 S 0.89808(4) 0.34531(3) 0.64886(4) 0.05026(13) Uani 1 1 d . . . . .
S3 S 0.54705(4) 0.39971(3) 0.58661(4) 0.05306(14) Uani 1 1 d . . . . .
N2 N 0.75675(10) 0.27371(7) 0.85215(9) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.63693(9) 0.42624(7) 0.86333(9) 0.0310(3) Uani 1 1 d . . . . .
N4 N 0.87627(9) 0.41909(8) 0.92039(10) 0.0342(3) Uani 1 1 d . . . . .
N3 N 0.87468(10) 0.32798(8) 1.04473(10) 0.0370(3) Uani 1 1 d . . . . .
C21 C 0.73600(10) 0.20568(9) 0.86448(10) 0.0292(3) Uani 1 1 d . . . . .
C1 C 0.67085(11) 0.51720(9) 0.96933(12) 0.0340(3) Uani 1 1 d . . . . .
C20 C 0.76606(12) 0.14808(9) 0.82000(12) 0.0356(3) Uani 1 1 d . . . . .
H20 H 0.805174 0.157143 0.780042 0.043 Uiso 1 1 calc R . . . .
C6 C 0.63544(10) 0.49530(9) 0.88363(11) 0.0315(3) Uani 1 1 d . . . . .
C8 C 0.60370(11) 0.40925(10) 0.77413(11) 0.0359(3) Uani 1 1 d . . . . .
H8A H 0.628761 0.361974 0.765027 0.043 Uiso 1 1 calc R . . . .
H8B H 0.635161 0.442666 0.741564 0.043 Uiso 1 1 calc R . . . .
C9 C 0.49303(12) 0.41016(9) 0.73712(12) 0.0355(3) Uani 1 1 d . . . . .
C16 C 0.67869(11) 0.18653(9) 0.92394(10) 0.0299(3) Uani 1 1 d . . . . .
C24 C 0.91678(12) 0.28335(9) 0.80232(12) 0.0345(3) Uani 1 1 d . . . . .
C23 C 0.80433(12) 0.28939(10) 0.78294(11) 0.0337(3) Uani 1 1 d . . . . .
H23A H 0.786115 0.337722 0.763365 0.040 Uiso 1 1 calc R . . . .
H23B H 0.776755 0.257456 0.735403 0.040 Uiso 1 1 calc R . . . .
C36 C 0.96516(11) 0.40218(9) 0.96963(13) 0.0376(4) Uani 1 1 d . . . . .
C40 C 0.87247(13) 0.46078(10) 0.85399(13) 0.0396(4) Uani 1 1 d . . . . .
H40 H 0.809315 0.473466 0.820825 0.048 Uiso 1 1 calc R . . . .
C14 C 0.45770(13) 0.40461(10) 0.64911(13) 0.0415(4) Uani 1 1 d . . . . .
C17 C 0.65363(13) 0.11712(10) 0.93571(12) 0.0378(4) Uani 1 1 d . . . . .
H17 H 0.615110 0.106637 0.975720 0.045 Uiso 1 1 calc R . . . .
C19 C 0.74055(14) 0.08003(10) 0.83280(13) 0.0422(4) Uani 1 1 d . . . . .
H19 H 0.762362 0.043594 0.801493 0.051 Uiso 1 1 calc R . . . .
C5 C 0.60067(13) 0.55011(10) 0.82514(14) 0.0409(4) Uani 1 1 d . . . . .
H5 H 0.572787 0.538765 0.767715 0.049 Uiso 1 1 calc R . . . .
C35 C 0.96320(13) 0.35592(9) 1.04186(13) 0.0398(4) Uani 1 1 d . . . . .
C18 C 0.68368(16) 0.06323(10) 0.89037(14) 0.0450(4) Uani 1 1 d . . . . .
H18 H 0.665936 0.016069 0.898372 0.054 Uiso 1 1 calc R . . . .
C25 C 0.96975(13) 0.25550(10) 0.87727(14) 0.0409(4) Uani 1 1 d . . . . .
H25 H 0.934998 0.237797 0.917037 0.049 Uiso 1 1 calc R . . . .
C29 C 0.96885(13) 0.30914(10) 0.74342(13) 0.0402(4) Uani 1 1 d . . . . .
C39 C 0.95601(15) 0.48663(11) 0.83077(15) 0.0476(5) Uani 1 1 d . . . . .
H39 H 0.950850 0.515791 0.782533 0.057 Uiso 1 1 calc R . . . .
C2 C 0.67696(14) 0.58765(10) 0.99189(15) 0.0446(4) Uani 1 1 d . . . . .
H2 H 0.702848 0.600227 1.049249 0.054 Uiso 1 1 calc R . . . .
C10 C 0.42495(13) 0.41263(10) 0.78831(13) 0.0413(4) Uani 1 1 d . . . . .
H10 H 0.447860 0.417297 0.847795 0.050 Uiso 1 1 calc R . . . .
C4 C 0.60657(16) 0.61982(11) 0.85008(17) 0.0514(5) Uani 1 1 d . . . . .
H4 H 0.582630 0.654939 0.809103 0.062 Uiso 1 1 calc R . . . .
C37 C 1.05271(12) 0.42674(11) 0.95072(16) 0.0496(5) Uani 1 1 d . . . . .
H37 H 1.115101 0.414855 0.985862 0.060 Uiso 1 1 calc R . . . .
C3 C 0.64616(17) 0.63975(10) 0.93262(18) 0.0540(6) Uani 1 1 d . . . . .
H3 H 0.652050 0.687794 0.948177 0.065 Uiso 1 1 calc R . . . .
C13 C 0.35593(15) 0.40098(12) 0.61448(15) 0.0527(5) Uani 1 1 d . . . . .
H13 H 0.332120 0.397618 0.554954 0.063 Uiso 1 1 calc R . . . .
C7 C 0.59117(14) 0.42396(11) 1.06608(14) 0.0449(4) Uani 1 1 d . . . . .
H7A H 0.547324 0.412018 1.011629 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.560980 0.461341 1.093182 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.601275 0.382524 1.102658 0.067 Uiso 1 1 calc GR . . . .
C31 C 0.86854(16) 0.28616(11) 1.10940(13) 0.0468(4) Uani 1 1 d . . . . .
H31 H 0.805900 0.266721 1.111022 0.056 Uiso 1 1 calc R . . . .
C38 C 1.04743(14) 0.46823(12) 0.88076(17) 0.0549(6) Uani 1 1 d . . . . .
H38 H 1.106469 0.484368 0.866552 0.066 Uiso 1 1 calc R . . . .
C26 C 1.07330(15) 0.25255(11) 0.89644(16) 0.0511(5) Uani 1 1 d . . . . .
H26 H 1.108418 0.233268 0.948560 0.061 Uiso 1 1 calc R . . . .
C22 C 0.51127(14) 0.26574(12) 0.92333(16) 0.0510(5) Uani 1 1 d . . . . .
H22A H 0.477775 0.300175 0.951942 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.474828 0.221368 0.917855 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.513646 0.283142 0.866999 0.077 Uiso 1 1 calc GR . . . .
C28 C 1.07262(15) 0.30574(12) 0.76312(17) 0.0531(5) Uani 1 1 d . . . . .
H28 H 1.108313 0.322837 0.723715 0.064 Uiso 1 1 calc R . . . .
C12 C 0.29014(14) 0.40228(13) 0.66676(17) 0.0584(6) Uani 1 1 d . . . . .
H12 H 0.221108 0.398972 0.642934 0.070 Uiso 1 1 calc R . . . .
C27 C 1.12339(15) 0.27798(12) 0.83870(19) 0.0581(6) Uani 1 1 d . . . . .
H27 H 1.193687 0.276379 0.851083 0.070 Uiso 1 1 calc R . . . .
C11 C 0.32330(14) 0.40835(12) 0.75342(16) 0.0525(5) Uani 1 1 d . . . . .
H11 H 0.277395 0.409591 0.788931 0.063 Uiso 1 1 calc R . . . .
C34 C 1.04738(16) 0.34114(13) 1.10544(17) 0.0577(6) Uani 1 1 d . . . . .
H34 H 1.109551 0.360920 1.102930 0.069 Uiso 1 1 calc R . . . .
C33 C 1.0398(2) 0.29809(14) 1.17119(17) 0.0692(8) Uani 1 1 d . . . . .
H33 H 1.096578 0.287783 1.214461 0.083 Uiso 1 1 calc R . . . .
C32 C 0.94890(19) 0.26977(13) 1.17410(15) 0.0590(6) Uani 1 1 d . . . . .
H32 H 0.941768 0.239929 1.219201 0.071 Uiso 1 1 calc R . . . .
C15 C 0.4737(2) 0.40912(16) 0.48088(15) 0.0699(7) Uani 1 1 d . . . . .
H15A H 0.517005 0.408218 0.440752 0.105 Uiso 1 1 calc GR . . . .
H15B H 0.437993 0.453785 0.475857 0.105 Uiso 1 1 calc GR . . . .
H15C H 0.426066 0.370504 0.468335 0.105 Uiso 1 1 calc GR . . . .
C30 C 0.9895(2) 0.38497(17) 0.6015(2) 0.0710(8) Uani 1 1 d . . . . .
H30A H 0.956739 0.409870 0.550037 0.106 Uiso 1 1 calc GR . . . .
H30B H 1.032940 0.348604 0.587244 0.106 Uiso 1 1 calc GR . . . .
H30C H 1.029011 0.418136 0.641475 0.106 Uiso 1 1 calc GR . . . .
C42 C 0.6976(3) 0.40479(19) 0.3266(3) 0.0977(12) Uani 1 1 d . . . . .
H42A H 0.664773 0.449229 0.304733 0.117 Uiso 1 1 calc R . . . .
H42B H 0.647134 0.367387 0.321526 0.117 Uiso 1 1 calc R . . . .
O1 O 0.8534(3) 0.4275(3) 0.4094(2) 0.189(2) Uani 1 1 d . . . . .
C44 C 0.8660(3) 0.4218(3) 0.3291(3) 0.1128(14) Uani 1 1 d . . . . .
H44 H 0.920781 0.437764 0.307953 0.135 Uiso 1 1 calc R . . . .
C41 C 0.7540(4) 0.4124(3) 0.4143(3) 0.1167(15) Uani 1 1 d . . . . .
H41A H 0.726673 0.451010 0.442799 0.140 Uiso 1 1 calc R . . . .
H41B H 0.751341 0.368574 0.446302 0.140 Uiso 1 1 calc R . . . .
C43 C 0.7765(4) 0.3855(3) 0.2814(3) 0.1174(15) Uani 1 1 d . . . . .
H43A H 0.786785 0.334191 0.282205 0.141 Uiso 1 1 calc R . . . .
H43B H 0.759071 0.401690 0.221941 0.141 Uiso 1 1 calc R . . . .


_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 S2 2.7072(5) . ?
Mn1 S1 2.7292(5) . ?
Mn1 N2 2.1137(14) . ?
Mn1 N1 2.1219(13) . ?
Mn1 N4 2.2657(14) . ?
Mn1 N3 2.3139(14) . ?
S2 C16 1.7723(16) . ?
S2 C22 1.807(2) . ?
S1 C1 1.7679(19) . ?
S1 C7 1.8073(18) . ?
S4 C29 1.765(2) . ?
S4 C30 1.791(2) . ?
S3 C14 1.771(2) . ?
S3 C15 1.796(2) . ?
N2 C21 1.355(2) . ?
N2 C23 1.456(2) . ?
N1 C6 1.360(2) . ?
N1 C8 1.453(2) . ?
N4 C36 1.348(2) . ?
N4 C40 1.331(3) . ?
N3 C35 1.348(2) . ?
N3 C31 1.336(3) . ?
C21 C20 1.428(2) . ?
C21 C16 1.428(2) . ?
C1 C6 1.429(3) . ?
C1 C2 1.392(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.374(3) . ?
C6 C5 1.422(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(2) . ?
C9 C14 1.406(3) . ?
C9 C10 1.391(3) . ?
C16 C17 1.394(2) . ?
C24 C23 1.523(2) . ?
C24 C25 1.378(3) . ?
C24 C29 1.410(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C36 C35 1.473(3) . ?
C36 C37 1.398(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.387(2) . ?
C14 C13 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(3) . ?
C35 C34 1.401(2) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.400(3) . ?
C29 C28 1.403(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.387(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C3 H3 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.378(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C38 H38 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.374(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.375(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.382(4) . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.369(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.468(6) . ?
C42 C43 1.493(6) . ?
O1 C44 1.359(6) . ?
O1 C41 1.428(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.478(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 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
S2 Mn1 S1 96.503(15) . . ?
N2 Mn1 S2 76.94(4) . . ?
N2 Mn1 S1 173.42(4) . . ?
N2 Mn1 N1 105.75(5) . . ?
N2 Mn1 N4 97.48(5) . . ?
N2 Mn1 N3 98.17(5) . . ?
N1 Mn1 S2 105.75(4) . . ?
N1 Mn1 S1 75.23(4) . . ?
N1 Mn1 N4 95.14(5) . . ?
N1 Mn1 N3 153.93(6) . . ?
N4 Mn1 S2 159.10(4) . . ?
N4 Mn1 S1 88.87(4) . . ?
N4 Mn1 N3 71.25(6) . . ?
N3 Mn1 S2 89.44(4) . . ?
N3 Mn1 S1 82.20(4) . . ?
C16 S2 Mn1 94.72(5) . . ?
C16 S2 C22 101.28(9) . . ?
C22 S2 Mn1 104.31(8) . . ?
C1 S1 Mn1 92.28(6) . . ?
C1 S1 C7 101.20(9) . . ?
C7 S1 Mn1 100.84(7) . . ?
C29 S4 C30 103.27(12) . . ?
C14 S3 C15 102.91(12) . . ?
C21 N2 Mn1 124.64(11) . . ?
C21 N2 C23 117.33(14) . . ?
C23 N2 Mn1 117.52(11) . . ?
C6 N1 Mn1 121.46(11) . . ?
C6 N1 C8 116.03(14) . . ?
C8 N1 Mn1 115.56(11) . . ?
C36 N4 Mn1 118.17(12) . . ?
C40 N4 Mn1 121.13(11) . . ?
C40 N4 C36 119.17(15) . . ?
C35 N3 Mn1 116.79(13) . . ?
C31 N3 Mn1 124.35(13) . . ?
C31 N3 C35 118.86(16) . . ?
N2 C21 C20 124.60(15) . . ?
N2 C21 C16 120.93(14) . . ?
C20 C21 C16 114.46(15) . . ?
C6 C1 S1 119.45(13) . . ?
C2 C1 S1 118.82(15) . . ?
C2 C1 C6 121.73(18) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.50(17) . . ?
C19 C20 H20 118.7 . . ?
N1 C6 C1 119.90(15) . . ?
N1 C6 C5 124.95(17) . . ?
C5 C6 C1 115.15(16) . . ?
N1 C8 H8A 108.0 . . ?
N1 C8 H8B 108.0 . . ?
N1 C8 C9 117.23(15) . . ?
H8A C8 H8B 107.2 . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C14 C9 C8 119.45(16) . . ?
C10 C9 C8 121.70(16) . . ?
C10 C9 C14 118.76(16) . . ?
C21 C16 S2 120.04(12) . . ?
C17 C16 S2 117.98(13) . . ?
C17 C16 C21 121.97(15) . . ?
C25 C24 C23 121.91(15) . . ?
C25 C24 C29 118.74(16) . . ?
C29 C24 C23 119.31(16) . . ?
N2 C23 C24 116.43(14) . . ?
N2 C23 H23A 108.2 . . ?
N2 C23 H23B 108.2 . . ?
C24 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
N4 C36 C35 115.93(15) . . ?
N4 C36 C37 120.82(19) . . ?
C37 C36 C35 123.24(17) . . ?
N4 C40 H40 118.3 . . ?
N4 C40 C39 123.33(18) . . ?
C39 C40 H40 118.3 . . ?
C9 C14 S3 117.21(13) . . ?
C13 C14 S3 122.65(17) . . ?
C13 C14 C9 120.1(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.35(17) . . ?
C18 C17 H17 119.3 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.61(17) . . ?
C18 C19 H19 119.2 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.3 . . ?
N3 C35 C36 116.40(15) . . ?
N3 C35 C34 120.6(2) . . ?
C34 C35 C36 123.05(19) . . ?
C17 C18 C19 118.08(18) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.86(19) . . ?
C26 C25 H25 119.1 . . ?
C24 C29 S4 117.19(13) . . ?
C28 C29 S4 123.84(16) . . ?
C28 C29 C24 119.0(2) . . ?
C40 C39 H39 121.3 . . ?
C40 C39 C38 117.4(2) . . ?
C38 C39 H39 121.3 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2 119.3 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 122.1(2) . . ?
C3 C4 H4 119.0 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.19(18) . . ?
C38 C37 H37 120.4 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 117.99(19) . . ?
C4 C3 H3 121.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C31 H31 118.4 . . ?
N3 C31 C32 123.3(2) . . ?
C32 C31 H31 118.4 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.10(18) . . ?
C37 C38 H38 120.0 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
S2 C22 H22A 109.5 . . ?
S2 C22 H22B 109.5 . . ?
S2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.87(18) . . ?
C11 C12 H12 119.6 . . ?
C26 C27 C28 120.57(19) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C34 C33 H33 120.3 . . ?
C34 C33 C32 119.47(19) . . ?
C32 C33 H33 120.3 . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 118.0(2) . . ?
C33 C32 H32 121.0 . . ?
S3 C15 H15A 109.5 . . ?
S3 C15 H15B 109.5 . . ?
S3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S4 C30 H30A 109.5 . . ?
S4 C30 H30B 109.5 . . ?
S4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H42A C42 H42B 109.2 . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
C41 C42 C43 102.2(4) . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C44 O1 C41 111.8(4) . . ?
O1 C44 H44 127.3 . . ?
O1 C44 C43 105.4(4) . . ?
C43 C44 H44 127.3 . . ?
C42 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
O1 C41 C42 106.1(4) . . ?
O1 C41 H41A 110.5 . . ?
O1 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C42 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C44 C43 C42 104.4(4) . . ?
C44 C43 H43A 110.9 . . ?
C44 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?

_olex2_submission_original_sample_id Mn(bis-amido)bpy
_olex2_submission_special_instructions 'No special instructions were received'
