#------------------------------------------------------------------------------
#$Date: 2022-10-12 02:00:54 +0300 (Wed, 12 Oct 2022) $
#$Revision: 278534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711454
loop_
_publ_author_name
'Mukherjee, Chandan'
'Sarkar, Prasenjit'
'Sarmah, Amrit'
_publ_section_title
;
 Where is the Unpaired-Electron Density? A Combined Experimental and
 Theoretical Finding on Geometric and Electronic Structures of Co(III) and
 Mn(IV) Complexes of Unsymmetrical Non-innocent Pincer ONS Ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01868C
_journal_year                    2022
_chemical_formula_moiety         'C40 H48 Mn N2 O2 S2'
_chemical_formula_sum            'C40 H48 Mn N2 O2 S2'
_chemical_formula_weight         707.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-12
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-09-14 deposited with the CCDC.	2022-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.952(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3127(10)
_cell_length_b                   18.3726(8)
_cell_length_c                   10.8905(5)
_cell_measurement_reflns_used    20446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3810
_cell_measurement_theta_min      3.2690
_cell_volume                     4138.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18488
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_recrystallization_method 'dichloromethane and acetonitrile'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0492
_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)+(0.0543P)²+1.5405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5494
_reflns_number_total             7267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01868c2.cif
_cod_data_source_block           platon_sqd
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7711454
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C31 \\sim C25-C31A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.04
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C25-C34 \\sim C25-C34A
 with sigma of 0.04
 C25-C33 \\sim C25-C33A
 with sigma of 0.04
 C25-C32 \\sim C25-C32A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) = Uanis(C31)
Uanis(C34A) = Uanis(C34)
Uanis(C33) = Uanis(C33A)
Uanis(C32) = Uanis(C32A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C31A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(C31)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C16(H16), C17(H17), C4(H4), C19(H19), C18(H18), C40(H40), C26(H26),
 C24(H24), C37(H37), C39(H39), C38(H38)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C10(H10A,H10B,H10C), C14(H14A,H14B,
 H14C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C32(H32A,
 H32B,H32C), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C32A(H32D,H32E,H32F)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.67382(2) 0.49932(2) 0.36552(4) 0.03501(14) Uani 1 1 d . . . . .
S1 S 0.61495(3) 0.52938(5) 0.16915(6) 0.0445(2) Uani 1 1 d . . . . .
S2 S 0.62136(4) 0.39271(4) 0.37615(7) 0.0502(2) Uani 1 1 d . . . . .
O1 O 0.71255(9) 0.49781(11) 0.54621(17) 0.0426(5) Uani 1 1 d . . . . .
O2 O 0.73804(9) 0.57315(11) 0.35405(17) 0.0434(5) Uani 1 1 d . . . . .
N1 N 0.60796(10) 0.55177(12) 0.42271(18) 0.0329(5) Uani 1 1 d . . . . .
N2 N 0.73117(11) 0.44046(13) 0.2961(2) 0.0397(5) Uani 1 1 d . . . . .
C15 C 0.54657(12) 0.56143(14) 0.3419(2) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.62457(12) 0.57238(15) 0.5472(2) 0.0340(6) Uani 1 1 d . . . . .
C6 C 0.59341(13) 0.62373(15) 0.6088(2) 0.0375(6) Uani 1 1 d . . . . .
H6 H 0.556708 0.647893 0.563728 0.045 Uiso 1 1 calc R U . . .
C16 C 0.48861(13) 0.57208(15) 0.3800(3) 0.0398(6) Uani 1 1 d . . . . .
H16 H 0.489096 0.573624 0.465580 0.048 Uiso 1 1 calc R U . . .
C20 C 0.54440(12) 0.55372(15) 0.2126(2) 0.0356(6) Uani 1 1 d . . . . .
C5 C 0.61689(14) 0.63775(16) 0.7331(2) 0.0412(7) Uani 1 1 d . . . . .
C35 C 0.71000(15) 0.37380(17) 0.2393(3) 0.0473(7) Uani 1 1 d . . . . .
C2 C 0.68383(13) 0.53919(16) 0.6131(2) 0.0374(6) Uani 1 1 d . . . . .
C21 C 0.78947(14) 0.47171(18) 0.2964(2) 0.0441(7) Uani 1 1 d . . . . .
C11 C 0.58601(15) 0.69398(17) 0.8044(3) 0.0484(7) Uani 1 1 d . . . . .
C22 C 0.78945(13) 0.54768(17) 0.3251(2) 0.0426(7) Uani 1 1 d . . . . .
C3 C 0.70691(13) 0.55054(17) 0.7460(2) 0.0441(7) Uani 1 1 d . . . . .
C36 C 0.65712(15) 0.34322(17) 0.2744(3) 0.0504(8) Uani 1 1 d . . . . .
C17 C 0.43190(14) 0.58011(17) 0.2913(3) 0.0473(7) Uani 1 1 d . . . . .
H17 H 0.393712 0.587387 0.316687 0.057 Uiso 1 1 calc R U . . .
C4 C 0.67244(15) 0.59829(18) 0.7996(2) 0.0479(7) Uani 1 1 d . . . . .
H4 H 0.686207 0.605770 0.886420 0.057 Uiso 1 1 calc R U . . .
C19 C 0.48584(13) 0.56382(16) 0.1240(3) 0.0428(7) Uani 1 1 d . . . . .
H19 H 0.484317 0.561251 0.038067 0.051 Uiso 1 1 calc R U . . .
C18 C 0.43059(14) 0.57751(18) 0.1630(3) 0.0496(8) Uani 1 1 d . . . . .
H18 H 0.391863 0.585131 0.103259 0.060 Uiso 1 1 calc R U . . .
C23 C 0.84346(14) 0.5913(2) 0.3171(3) 0.0523(8) Uani 1 1 d . . . . .
C40 C 0.73334(18) 0.3403(2) 0.1425(3) 0.0632(9) Uani 1 1 d . . . . .
H40 H 0.766449 0.361904 0.113300 0.076 Uiso 1 1 calc R U . . .
C25 C 0.89881(16) 0.4780(3) 0.2757(3) 0.0661(10) Uani 1 1 d D . . . .
C7 C 0.76806(15) 0.5118(2) 0.8198(3) 0.0577(9) Uani 1 1 d . . . . .
C26 C 0.84545(15) 0.4375(2) 0.2771(3) 0.0590(9) Uani 1 1 d . . . . .
H26 H 0.845983 0.387378 0.265297 0.071 Uiso 1 1 calc R U . . .
C24 C 0.89564(16) 0.5542(2) 0.2926(3) 0.0650(9) Uani 1 1 d . . . . .
H24 H 0.931516 0.581566 0.286749 0.078 Uiso 1 1 calc R U . . .
C13 C 0.54672(18) 0.6524(2) 0.8819(3) 0.0665(10) Uani 1 1 d . . . . .
H13A H 0.575043 0.621913 0.942489 0.100 Uiso 1 1 calc R U . . .
H13B H 0.514896 0.622875 0.826535 0.100 Uiso 1 1 calc R U . . .
H13C H 0.525538 0.686414 0.925487 0.100 Uiso 1 1 calc R U . . .
C27 C 0.84110(17) 0.6735(2) 0.3327(3) 0.0668(9) Uani 1 1 d . . . . .
C37 C 0.6324(2) 0.2762(2) 0.2245(4) 0.0756(11) Uani 1 1 d . . . . .
H37 H 0.598913 0.254107 0.251723 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5399(2) 0.7443(2) 0.7144(3) 0.0753(11) Uani 1 1 d . . . . .
H12A H 0.522054 0.779084 0.762363 0.113 Uiso 1 1 calc R U . . .
H12B H 0.505685 0.716190 0.662463 0.113 Uiso 1 1 calc R U . . .
H12C H 0.563047 0.769468 0.661721 0.113 Uiso 1 1 calc R U . . .
C39 C 0.7069(2) 0.2758(2) 0.0919(4) 0.0822(12) Uani 1 1 d . . . . .
H39 H 0.722139 0.253925 0.027691 0.099 Uiso 1 1 calc R U . . .
C8 C 0.75973(18) 0.4289(2) 0.8056(3) 0.0773(11) Uani 1 1 d . . . . .
H8A H 0.722968 0.413902 0.835804 0.116 Uiso 1 1 calc R U . . .
H8B H 0.797824 0.405118 0.854128 0.116 Uiso 1 1 calc R U . . .
H8C H 0.753207 0.415795 0.718115 0.116 Uiso 1 1 calc R U . . .
C9 C 0.82556(16) 0.5368(3) 0.7695(4) 0.0909(14) Uani 1 1 d . . . . .
H9A H 0.818432 0.523861 0.681860 0.136 Uiso 1 1 calc R U . . .
H9B H 0.864252 0.513685 0.816853 0.136 Uiso 1 1 calc R U . . .
H9C H 0.830108 0.588691 0.778294 0.136 Uiso 1 1 calc R U . . .
C29 C 0.78474(19) 0.7046(2) 0.2330(4) 0.0799(11) Uani 1 1 d . . . . .
H29A H 0.791573 0.695710 0.150320 0.120 Uiso 1 1 calc R U . . .
H29B H 0.781835 0.756054 0.245802 0.120 Uiso 1 1 calc R U . . .
H29C H 0.745304 0.681599 0.239988 0.120 Uiso 1 1 calc R U . . .
C28 C 0.8323(2) 0.6923(2) 0.4651(4) 0.0863(13) Uani 1 1 d . . . . .
H28A H 0.795045 0.667264 0.478997 0.129 Uiso 1 1 calc R U . . .
H28B H 0.826246 0.743847 0.470971 0.129 Uiso 1 1 calc R U . . .
H28C H 0.869951 0.677527 0.527829 0.129 Uiso 1 1 calc R U . . .
C38 C 0.6584(2) 0.2432(2) 0.1343(4) 0.0902(13) Uani 1 1 d . . . . .
H38 H 0.642797 0.198093 0.101853 0.108 Uiso 1 1 calc R U . . .
C10 C 0.7810(2) 0.5299(3) 0.9613(3) 0.1037(16) Uani 1 1 d . . . . .
H10A H 0.789478 0.581045 0.973539 0.156 Uiso 1 1 calc R U . . .
H10B H 0.817849 0.502811 1.006873 0.156 Uiso 1 1 calc R U . . .
H10C H 0.743890 0.517149 0.992093 0.156 Uiso 1 1 calc R U . . .
C31 C 0.9603(4) 0.4446(6) 0.2508(8) 0.0939(15) Uani 0.694(6) 1 d D . P A 1
C14 C 0.6376(2) 0.7396(3) 0.8914(5) 0.1087(17) Uani 1 1 d . . . . .
H14A H 0.663050 0.709232 0.956401 0.163 Uiso 1 1 calc R U . . .
H14B H 0.617370 0.777246 0.929499 0.163 Uiso 1 1 calc R U . . .
H14C H 0.665051 0.761311 0.843381 0.163 Uiso 1 1 calc R U . . .
C30 C 0.9032(2) 0.7106(3) 0.3167(5) 0.1080(16) Uani 1 1 d . . . . .
H30A H 0.938895 0.695912 0.384240 0.162 Uiso 1 1 calc R U . . .
H30B H 0.898180 0.762475 0.318857 0.162 Uiso 1 1 calc R U . . .
H30C H 0.911433 0.696614 0.237120 0.162 Uiso 1 1 calc R U . . .
C34 C 1.0175(3) 0.4574(6) 0.3644(7) 0.122(3) Uani 0.694(6) 1 d D . P A 1
H34A H 1.055886 0.436762 0.347501 0.182 Uiso 0.694(6) 1 calc R U P A 1
H34B H 1.008836 0.434792 0.438105 0.182 Uiso 0.694(6) 1 calc R U P A 1
H34C H 1.023526 0.508775 0.378971 0.182 Uiso 0.694(6) 1 calc R U P A 1
C33 C 0.9742(3) 0.4762(6) 0.1310(6) 0.117(3) Uani 0.694(6) 1 d D . P A 1
H33A H 0.984813 0.526889 0.143780 0.175 Uiso 0.694(6) 1 calc R U P A 1
H33B H 0.936639 0.471021 0.062169 0.175 Uiso 0.694(6) 1 calc R U P A 1
H33C H 1.009857 0.450748 0.111336 0.175 Uiso 0.694(6) 1 calc R U P A 1
C32 C 0.9559(4) 0.3615(5) 0.2382(11) 0.141(3) Uani 0.694(6) 1 d D . P A 1
H32A H 0.919168 0.348668 0.171535 0.211 Uiso 0.694(6) 1 calc R U P A 1
H32B H 0.951306 0.340737 0.316378 0.211 Uiso 0.694(6) 1 calc R U P A 1
H32C H 0.994556 0.343141 0.218646 0.211 Uiso 0.694(6) 1 calc R U P A 1
C31A C 0.9613(7) 0.4414(11) 0.2603(17) 0.0939(15) Uani 0.306(6) 1 d D . P A 2
C33A C 0.9461(8) 0.4106(14) 0.1263(13) 0.117(3) Uani 0.306(6) 1 d D . P A 2
H33D H 0.985360 0.393779 0.107153 0.175 Uiso 0.306(6) 1 calc R U P A 2
H33E H 0.927075 0.447826 0.067259 0.175 Uiso 0.306(6) 1 calc R U P A 2
H33F H 0.916473 0.370655 0.120274 0.175 Uiso 0.306(6) 1 calc R U P A 2
C34A C 1.0193(8) 0.4916(12) 0.313(2) 0.122(3) Uani 0.306(6) 1 d D . P A 2
H34D H 1.058284 0.463279 0.332987 0.182 Uiso 0.306(6) 1 calc R U P A 2
H34E H 1.013588 0.515317 0.388108 0.182 Uiso 0.306(6) 1 calc R U P A 2
H34F H 1.022272 0.527620 0.250718 0.182 Uiso 0.306(6) 1 calc R U P A 2
C32A C 0.9783(9) 0.3753(12) 0.350(2) 0.141(3) Uani 0.306(6) 1 d D . P A 2
H32D H 0.944524 0.339639 0.327716 0.211 Uiso 0.306(6) 1 calc R U P A 2
H32E H 0.982639 0.390763 0.435379 0.211 Uiso 0.306(6) 1 calc R U P A 2
H32F H 1.018300 0.354425 0.340957 0.211 Uiso 0.306(6) 1 calc R U P A 2
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'
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 95.20(3) . . ?
O1 Mn1 S1 163.93(6) . . ?
O1 Mn1 S2 91.73(6) . . ?
O1 Mn1 O2 86.65(8) . . ?
O2 Mn1 S1 90.43(6) . . ?
O2 Mn1 S2 164.45(6) . . ?
N1 Mn1 S1 84.41(6) . . ?
N1 Mn1 S2 90.51(7) . . ?
N1 Mn1 O1 81.04(8) . . ?
N1 Mn1 O2 104.48(9) . . ?
N2 Mn1 S1 91.48(7) . . ?
N2 Mn1 S2 84.39(8) . . ?
N2 Mn1 O1 103.63(8) . . ?
N2 Mn1 O2 80.98(9) . . ?
N2 Mn1 N1 173.15(9) . . ?
C20 S1 Mn1 97.11(9) . . ?
C36 S2 Mn1 96.97(11) . . ?
C2 O1 Mn1 114.58(16) . . ?
C22 O2 Mn1 114.26(19) . . ?
C15 N1 Mn1 120.22(16) . . ?
C1 N1 Mn1 115.08(16) . . ?
C1 N1 C15 124.5(2) . . ?
C35 N2 Mn1 120.01(18) . . ?
C21 N2 Mn1 115.29(19) . . ?
C21 N2 C35 124.4(2) . . ?
N1 C15 C16 125.8(2) . . ?
N1 C15 C20 114.6(2) . . ?
C20 C15 C16 119.4(2) . . ?
N1 C1 C6 128.0(2) . . ?
N1 C1 C2 111.4(2) . . ?
C6 C1 C2 120.4(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C20 S1 118.47(19) . . ?
C19 C20 S1 122.3(2) . . ?
C19 C20 C15 119.2(2) . . ?
C6 C5 C11 122.4(3) . . ?
C6 C5 C4 118.2(3) . . ?
C4 C5 C11 119.4(2) . . ?
N2 C35 C40 125.4(3) . . ?
C36 C35 N2 115.4(2) . . ?
C36 C35 C40 118.9(3) . . ?
O1 C2 C1 116.5(2) . . ?
O1 C2 C3 124.0(2) . . ?
C3 C2 C1 119.5(2) . . ?
N2 C21 C22 111.2(2) . . ?
N2 C21 C26 127.9(3) . . ?
C26 C21 C22 120.9(3) . . ?
C13 C11 C5 107.6(3) . . ?
C12 C11 C5 111.9(2) . . ?
C12 C11 C13 107.7(3) . . ?
C14 C11 C5 110.7(3) . . ?
C14 C11 C13 110.0(3) . . ?
C14 C11 C12 108.9(3) . . ?
O2 C22 C21 116.7(3) . . ?
O2 C22 C23 123.7(3) . . ?
C23 C22 C21 119.5(3) . . ?
C2 C3 C7 120.4(3) . . ?
C4 C3 C2 116.0(3) . . ?
C4 C3 C7 123.6(3) . . ?
C35 C36 S2 118.1(2) . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 S2 121.7(3) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C5 C4 H4 117.4 . . ?
C3 C4 C5 125.2(2) . . ?
C3 C4 H4 117.4 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C22 C23 C27 120.2(3) . . ?
C24 C23 C22 115.8(3) . . ?
C24 C23 C27 124.0(3) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 C35 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C31 122.4(5) . . ?
C26 C25 C31A 120.6(9) . . ?
C24 C25 C31 119.3(5) . . ?
C24 C25 C31A 121.1(8) . . ?
C3 C7 C8 110.2(3) . . ?
C3 C7 C10 110.5(3) . . ?
C9 C7 C3 109.1(3) . . ?
C9 C7 C8 110.2(3) . . ?
C9 C7 C10 109.2(3) . . ?
C10 C7 C8 107.7(3) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C23 C24 C25 125.3(3) . . ?
C23 C24 H24 117.4 . . ?
C25 C24 H24 117.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C27 C29 109.5(3) . . ?
C23 C27 C28 110.0(3) . . ?
C23 C27 C30 112.0(3) . . ?
C29 C27 C28 109.3(3) . . ?
C29 C27 C30 107.8(3) . . ?
C30 C27 C28 108.1(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C25 C31 C34 110.1(6) . . ?
C25 C31 C32 112.3(7) . . ?
C34 C31 C32 104.2(8) . . ?
C33 C31 C25 110.6(6) . . ?
C33 C31 C34 110.7(7) . . ?
C33 C31 C32 108.9(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C31A C34A 109.7(13) . . ?
C25 C31A C32A 110.8(13) . . ?
C33A C31A C25 106.1(11) . . ?
C33A C31A C34A 123.0(16) . . ?
C33A C31A C32A 105.8(15) . . ?
C34A C31A C32A 101.0(14) . . ?
C31A C33A H33D 109.5 . . ?
C31A C33A H33E 109.5 . . ?
C31A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
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 S1 2.2713(8) . ?
Mn1 S2 2.2721(9) . ?
Mn1 O1 1.9419(18) . ?
Mn1 O2 1.9523(19) . ?
Mn1 N1 1.926(2) . ?
Mn1 N2 1.918(2) . ?
S1 C20 1.740(3) . ?
S2 C36 1.744(3) . ?
O1 C2 1.303(3) . ?
O2 C22 1.298(3) . ?
N1 C15 1.401(3) . ?
N1 C1 1.370(3) . ?
N2 C35 1.397(4) . ?
N2 C21 1.368(4) . ?
C15 C16 1.408(4) . ?
C15 C20 1.405(3) . ?
C1 C6 1.413(4) . ?
C1 C2 1.430(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.350(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.361(4) . ?
C20 C19 1.394(4) . ?
C5 C11 1.533(4) . ?
C5 C4 1.428(4) . ?
C35 C36 1.393(4) . ?
C35 C40 1.411(4) . ?
C2 C3 1.428(4) . ?
C21 C22 1.430(4) . ?
C21 C26 1.408(4) . ?
C11 C13 1.529(4) . ?
C11 C12 1.522(4) . ?
C11 C14 1.519(5) . ?
C22 C23 1.422(4) . ?
C3 C4 1.362(4) . ?
C3 C7 1.532(4) . ?
C36 C37 1.397(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(4) . ?
C4 H4 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.368(4) . ?
C18 H18 0.9300 . ?
C23 C24 1.384(5) . ?
C23 C27 1.523(5) . ?
C40 H40 0.9300 . ?
C40 C39 1.370(5) . ?
C25 C26 1.363(5) . ?
C25 C24 1.415(6) . ?
C25 C31 1.529(7) . ?
C25 C31A 1.536(14) . ?
C7 C8 1.538(5) . ?
C7 C9 1.529(5) . ?
C7 C10 1.535(5) . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C27 C29 1.523(5) . ?
C27 C28 1.537(5) . ?
C27 C30 1.536(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C39 H39 0.9300 . ?
C39 C38 1.368(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C38 H38 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C31 C34 1.532(9) . ?
C31 C33 1.521(10) . ?
C31 C32 1.534(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31A C33A 1.526(16) . ?
C31A C34A 1.539(16) . ?
C31A C32A 1.543(17) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
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 S1 C20 C15 11.3(2) . . . . ?
Mn1 S1 C20 C19 -167.0(2) . . . . ?
Mn1 S2 C36 C35 11.1(3) . . . . ?
Mn1 S2 C36 C37 -166.2(3) . . . . ?
Mn1 O1 C2 C1 7.1(3) . . . . ?
Mn1 O1 C2 C3 -175.1(2) . . . . ?
Mn1 O2 C22 C21 4.8(3) . . . . ?
Mn1 O2 C22 C23 -177.2(2) . . . . ?
Mn1 N1 C15 C16 154.0(2) . . . . ?
Mn1 N1 C15 C20 -20.8(3) . . . . ?
Mn1 N1 C1 C6 165.0(2) . . . . ?
Mn1 N1 C1 C2 -10.0(3) . . . . ?
Mn1 N2 C35 C36 -21.1(3) . . . . ?
Mn1 N2 C35 C40 152.0(3) . . . . ?
Mn1 N2 C21 C22 -12.0(3) . . . . ?
Mn1 N2 C21 C26 165.6(2) . . . . ?
S1 C20 C19 C18 175.0(2) . . . . ?
S2 C36 C37 C38 173.2(3) . . . . ?
O1 C2 C3 C4 177.0(3) . . . . ?
O1 C2 C3 C7 -1.4(4) . . . . ?
O2 C22 C23 C24 176.2(3) . . . . ?
O2 C22 C23 C27 -4.9(4) . . . . ?
N1 C15 C16 C17 -179.4(3) . . . . ?
N1 C15 C20 S1 3.1(3) . . . . ?
N1 C15 C20 C19 -178.6(3) . . . . ?
N1 C1 C6 C5 -179.6(3) . . . . ?
N1 C1 C2 O1 1.8(4) . . . . ?
N1 C1 C2 C3 -176.1(2) . . . . ?
N2 C35 C36 S2 3.4(4) . . . . ?
N2 C35 C36 C37 -179.2(3) . . . . ?
N2 C35 C40 C39 -177.8(3) . . . . ?
N2 C21 C22 O2 4.6(3) . . . . ?
N2 C21 C22 C23 -173.6(2) . . . . ?
N2 C21 C26 C25 177.4(3) . . . . ?
C15 N1 C1 C6 -20.1(4) . . . . ?
C15 N1 C1 C2 164.8(2) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C15 C20 C19 C18 -3.2(4) . . . . ?
C1 N1 C15 C16 -20.6(4) . . . . ?
C1 N1 C15 C20 164.6(2) . . . . ?
C1 C6 C5 C11 178.7(3) . . . . ?
C1 C6 C5 C4 -1.4(4) . . . . ?
C1 C2 C3 C4 -5.3(4) . . . . ?
C1 C2 C3 C7 176.3(3) . . . . ?
C6 C1 C2 O1 -173.7(3) . . . . ?
C6 C1 C2 C3 8.5(4) . . . . ?
C6 C5 C11 C13 102.7(3) . . . . ?
C6 C5 C11 C12 -15.5(4) . . . . ?
C6 C5 C11 C14 -137.1(3) . . . . ?
C6 C5 C4 C3 4.7(5) . . . . ?
C16 C15 C20 S1 -172.1(2) . . . . ?
C16 C15 C20 C19 6.2(4) . . . . ?
C16 C17 C18 C19 2.7(5) . . . . ?
C20 C15 C16 C17 -4.8(4) . . . . ?
C20 C19 C18 C17 -1.3(5) . . . . ?
C35 N2 C21 C22 161.8(2) . . . . ?
C35 N2 C21 C26 -20.6(4) . . . . ?
C35 C36 C37 C38 -4.1(6) . . . . ?
C35 C40 C39 C38 -0.4(6) . . . . ?
C2 C1 C6 C5 -4.9(4) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C2 C3 C7 C8 -58.4(4) . . . . ?
C2 C3 C7 C9 62.6(4) . . . . ?
C2 C3 C7 C10 -177.3(3) . . . . ?
C21 N2 C35 C36 165.3(3) . . . . ?
C21 N2 C35 C40 -21.5(4) . . . . ?
C21 C22 C23 C24 -5.8(4) . . . . ?
C21 C22 C23 C27 173.1(3) . . . . ?
C11 C5 C4 C3 -175.4(3) . . . . ?
C22 C21 C26 C25 -5.2(4) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C22 C23 C27 C29 -58.6(4) . . . . ?
C22 C23 C27 C28 61.5(4) . . . . ?
C22 C23 C27 C30 -178.2(3) . . . . ?
C36 C35 C40 C39 -4.9(5) . . . . ?
C36 C37 C38 C39 -1.2(7) . . . . ?
C4 C5 C11 C13 -77.2(3) . . . . ?
C4 C5 C11 C12 164.6(3) . . . . ?
C4 C5 C11 C14 43.0(4) . . . . ?
C4 C3 C7 C8 123.3(4) . . . . ?
C4 C3 C7 C9 -115.6(4) . . . . ?
C4 C3 C7 C10 4.4(5) . . . . ?
C40 C35 C36 S2 -170.3(2) . . . . ?
C40 C35 C36 C37 7.1(5) . . . . ?
C40 C39 C38 C37 3.5(7) . . . . ?
C7 C3 C4 C5 177.2(3) . . . . ?
C26 C21 C22 O2 -173.2(2) . . . . ?
C26 C21 C22 C23 8.6(4) . . . . ?
C26 C25 C24 C23 3.5(5) . . . . ?
C26 C25 C31 C34 -119.8(7) . . . . ?
C26 C25 C31 C33 117.6(7) . . . . ?
C26 C25 C31 C32 -4.2(9) . . . . ?
C26 C25 C31A C33A 67.3(17) . . . . ?
C26 C25 C31A C34A -157.8(11) . . . . ?
C26 C25 C31A C32A -47.1(17) . . . . ?
C24 C23 C27 C29 120.1(3) . . . . ?
C24 C23 C27 C28 -119.7(3) . . . . ?
C24 C23 C27 C30 0.6(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C24 C25 C31 C34 63.0(9) . . . . ?
C24 C25 C31 C33 -59.7(9) . . . . ?
C24 C25 C31 C32 178.6(6) . . . . ?
C24 C25 C31A C33A -114.6(13) . . . . ?
C24 C25 C31A C34A 20.3(17) . . . . ?
C24 C25 C31A C32A 130.9(14) . . . . ?
C27 C23 C24 C25 -178.9(3) . . . . ?
C31 C25 C26 C21 -177.9(5) . . . . ?
C31 C25 C24 C23 -179.2(4) . . . . ?
C31A C25 C26 C21 177.4(8) . . . . ?
C31A C25 C24 C23 -174.6(9) . . . . ?
