#------------------------------------------------------------------------------
#$Date: 2021-08-22 01:11:47 +0300 (Sun, 22 Aug 2021) $
#$Revision: 268162 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564381.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_1564381
loop_
_publ_author_name
'Opalade, Adedamola A.'
'Parham, Josh D.'
'Day, Victor W.'
'Jackson, Timothy A.'
_publ_section_title
;
 Characterization and Chemical Reactivity of Room-Temperature-Stable
 MnIII-alkylperoxo Complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01976G
_journal_year                    2021
_chemical_formula_sum            'C37 H38 F3 Mn N6 O6 S'
_chemical_formula_weight         806.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-07 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                81.779(3)
_cell_angle_beta                 82.588(3)
_cell_angle_gamma                72.703(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8894(4)
_cell_length_b                   12.1129(5)
_cell_length_c                   18.7531(9)
_cell_measurement_reflns_used    5705
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.08
_cell_measurement_theta_min      2.39
_cell_volume                     1900.13(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30272
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         70.328
_diffrn_reflns_theta_min         2.390
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6685
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0766
_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)+(0.1161P)²+4.2876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5711
_reflns_number_total             6685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01976g2.cif
_cod_data_source_block           q05l
_cod_database_code               1564381
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.610
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Mn Mn 0.40536(8) 0.21680(6) 0.31592(4) 0.0293(2) Uani 1 1 d . . . . .
O1 O 0.3138(4) 0.2519(3) 0.22934(16) 0.0347(7) Uani 1 1 d . . . . .
O2 O 0.3261(4) 0.3653(3) 0.19386(18) 0.0429(8) Uani 1 1 d . . . . .
O3 O 0.6734(5) 0.0295(4) 0.4762(2) 0.0623(11) Uani 1 1 d . . . . .
N1 N 0.2822(5) 0.3592(3) 0.36713(19) 0.0350(8) Uani 1 1 d . . . . .
N2 N 0.4951(4) 0.1729(4) 0.4092(2) 0.0376(9) Uani 1 1 d . . . . .
N3 N 0.5569(5) 0.0533(4) 0.2940(2) 0.0442(10) Uani 1 1 d . . . . .
N4 N 0.6301(5) 0.2678(4) 0.2717(2) 0.0470(11) Uani 1 1 d . . . . .
N5 N 0.2494(4) 0.0834(3) 0.34809(19) 0.0339(8) Uani 1 1 d . . . . .
C1 C 0.1691(6) 0.4519(5) 0.3418(3) 0.0456(12) Uani 1 1 d . . . . .
H1 H 0.1353 0.4527 0.2956 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0985(9) 0.5479(5) 0.3810(3) 0.0658(17) Uani 1 1 d . . . . .
H2 H 0.0188 0.6126 0.3617 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1474(10) 0.5458(6) 0.4476(4) 0.076(2) Uani 1 1 d . . . . .
H3 H 0.1008 0.6100 0.4747 0.091 Uiso 1 1 calc R U . . .
C4 C 0.2652(9) 0.4505(5) 0.4766(3) 0.0587(15) Uani 1 1 d . . . . .
C5 C 0.3233(10) 0.4422(7) 0.5446(3) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.2820 0.5035 0.5744 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4379(9) 0.3463(7) 0.5667(3) 0.0693(19) Uani 1 1 d . . . . .
H6 H 0.4752 0.3413 0.6127 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5040(8) 0.2539(6) 0.5244(3) 0.0571(15) Uani 1 1 d . . . . .
H7 H 0.5867 0.1891 0.5413 0.068 Uiso 1 1 calc R U . . .
C8 C 0.4489(6) 0.2571(5) 0.4583(2) 0.0407(11) Uani 1 1 d . . . . .
C9 C 0.3292(6) 0.3570(4) 0.4345(2) 0.0414(11) Uani 1 1 d . . . . .
C10 C 0.6010(6) 0.0676(5) 0.4222(3) 0.0455(12) Uani 1 1 d . . . . .
C11 C 0.6243(6) -0.0088(5) 0.3630(3) 0.0490(13) Uani 1 1 d . . . . .
H11A H 0.5748 -0.0721 0.3806 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7391 -0.0452 0.3525 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6864(7) 0.0751(6) 0.2386(3) 0.0604(17) Uani 1 1 d . . . . .
H12A H 0.7768 0.0037 0.2383 0.072 Uiso 1 1 calc R U . . .
H12B H 0.6470 0.0924 0.1900 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7417(6) 0.1734(6) 0.2532(3) 0.0589(17) Uani 1 1 d . . . . .
C14 C 0.9019(7) 0.1712(9) 0.2419(4) 0.088(3) Uani 1 1 d . U . . .
H14 H 0.9821 0.1025 0.2308 0.106 Uiso 1 1 calc R U . . .
C15 C 0.9385(9) 0.2729(10) 0.2474(4) 0.094(3) Uani 1 1 d . U . . .
H15 H 1.0461 0.2735 0.2409 0.113 Uiso 1 1 calc R U . . .
C16 C 0.8240(10) 0.3721(10) 0.2621(4) 0.089(3) Uani 1 1 d . . . . .
H16 H 0.8504 0.4421 0.2636 0.107 Uiso 1 1 calc R U . . .
C17 C 0.6675(8) 0.3691(7) 0.2748(3) 0.0659(18) Uani 1 1 d . U . . .
C18 C 0.4647(7) -0.0103(5) 0.2652(3) 0.0494(13) Uani 1 1 d . . . . .
H18A H 0.5300 -0.0914 0.2609 0.059 Uiso 1 1 calc R U . . .
H18B H 0.4366 0.0267 0.2163 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3161(6) -0.0109(4) 0.3135(3) 0.0417(11) Uani 1 1 d . . . . .
C20 C 0.2537(8) -0.1047(5) 0.3211(3) 0.0554(14) Uani 1 1 d . . . . .
H20 H 0.3060 -0.1717 0.2972 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1141(8) -0.0984(5) 0.3641(3) 0.0587(16) Uani 1 1 d . . . . .
H21 H 0.0660 -0.1596 0.3685 0.070 Uiso 1 1 calc R U . . .
C22 C 0.0463(6) -0.0037(5) 0.3999(3) 0.0490(13) Uani 1 1 d . . . . .
H22 H -0.0486 0.0005 0.4306 0.059 Uiso 1 1 calc R U . . .
C23 C 0.1153(6) 0.0882(4) 0.3921(2) 0.0384(10) Uani 1 1 d . . . . .
C24 C 0.5404(10) 0.4757(7) 0.2887(4) 0.0738(19) Uani 1 1 d . U . . .
H24A H 0.5765 0.5439 0.2690 0.111 Uiso 1 1 calc R U . . .
H24B H 0.5129 0.4769 0.3410 0.111 Uiso 1 1 calc R U . . .
H24C H 0.4471 0.4775 0.2654 0.111 Uiso 1 1 calc R U . . .
C25 C 0.0471(6) 0.1912(5) 0.4324(3) 0.0490(13) Uani 1 1 d . . . . .
H25A H -0.0522 0.1856 0.4600 0.074 Uiso 1 1 calc R U . . .
H25B H 0.0264 0.2620 0.3982 0.074 Uiso 1 1 calc R U . . .
H25C H 0.1220 0.1942 0.4656 0.074 Uiso 1 1 calc R U . . .
C26 C 0.3323(7) 0.3657(5) 0.1161(3) 0.0470(12) Uani 1 1 d . . . . .
C27 C 0.3240(10) 0.4920(6) 0.0902(4) 0.081(2) Uani 1 1 d . . . . .
H27A H 0.3357 0.5029 0.0372 0.122 Uiso 1 1 calc R U . . .
H27B H 0.4094 0.5122 0.1089 0.122 Uiso 1 1 calc R U . . .
H27C H 0.2217 0.5424 0.1079 0.122 Uiso 1 1 calc R U . . .
C28 C 0.1835(7) 0.3415(7) 0.0970(3) 0.0691(19) Uani 1 1 d . . . . .
H28A H 0.1787 0.3556 0.0445 0.104 Uiso 1 1 calc R U . . .
H28B H 0.0896 0.3932 0.1208 0.104 Uiso 1 1 calc R U . . .
H28C H 0.1871 0.2604 0.1136 0.104 Uiso 1 1 calc R U . . .
C29 C 0.4855(7) 0.2805(5) 0.0889(3) 0.0515(13) Uani 1 1 d . . . . .
C30 C 0.6304(7) 0.3046(7) 0.0905(3) 0.0644(17) Uani 1 1 d . . . . .
H30 H 0.6302 0.3748 0.1076 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7720(9) 0.2293(10) 0.0681(4) 0.090(3) Uani 1 1 d . . . . .
H31 H 0.8689 0.2467 0.0695 0.108 Uiso 1 1 calc R U . . .
C32 C 0.7702(12) 0.1279(10) 0.0435(5) 0.101(3) Uani 1 1 d . . . . .
H32 H 0.8676 0.0755 0.0275 0.121 Uiso 1 1 calc R U . . .
C33 C 0.6326(13) 0.1006(8) 0.0414(4) 0.095(3) Uani 1 1 d . . . . .
H33 H 0.6346 0.0298 0.0245 0.114 Uiso 1 1 calc R U . . .
C34 C 0.4881(10) 0.1780(6) 0.0644(3) 0.0705(18) Uani 1 1 d . . . . .
H34 H 0.3919 0.1596 0.0630 0.085 Uiso 1 1 calc R U . . .
S S 0.8465(2) 0.70923(13) 0.22159(9) 0.0679(5) Uani 1 1 d . . . . .
F11 F 0.7602(10) 0.6536(8) 0.1089(4) 0.165(3) Uani 1 1 d . . . . .
F12 F 0.6930(9) 0.8385(7) 0.1183(4) 0.167(3) Uani 1 1 d . . . . .
F13 F 0.9309(10) 0.7445(9) 0.0853(4) 0.196(4) Uani 1 1 d . . . . .
O11 O 0.8959(10) 0.8025(6) 0.2370(5) 0.143(3) Uani 1 1 d . . . . .
O12 O 0.9634(9) 0.6006(5) 0.2228(4) 0.110(2) Uani 1 1 d . . . . .
O13 O 0.6912(10) 0.7091(5) 0.2549(3) 0.113(2) Uani 1 1 d . . . . .
C35 C 0.8089(13) 0.7389(11) 0.1295(5) 0.110(3) Uani 1 1 d . . . . .
N1S N 0.7853(11) 0.0008(7) -0.1322(4) 0.103(2) Uani 1 1 d . . . . .
C1S C 0.7491(11) 0.0998(8) -0.1371(4) 0.082(2) Uani 1 1 d . . . . .
C2S C 0.7040(15) 0.2247(8) -0.1420(6) 0.109(3) Uani 1 1 d . . . . .
H2SA H 0.7901 0.2533 -0.1682 0.163 Uiso 1 1 calc R U . . .
H2SB H 0.6824 0.2492 -0.0932 0.163 Uiso 1 1 calc R U . . .
H2SC H 0.6086 0.2568 -0.1678 0.163 Uiso 1 1 calc R U . . .
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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
O1 Mn N2 176.59(15) . . ?
O1 Mn N1 100.75(15) . . ?
N2 Mn N1 80.17(16) . . ?
O1 Mn N3 96.27(16) . . ?
N2 Mn N3 82.70(18) . . ?
N1 Mn N3 162.80(16) . . ?
O1 Mn N4 95.97(14) . . ?
N2 Mn N4 87.06(15) . . ?
N1 Mn N4 100.50(17) . . ?
N3 Mn N4 80.07(18) . . ?
O1 Mn N5 85.89(13) . . ?
N2 Mn N5 90.70(15) . . ?
N1 Mn N5 104.25(14) . . ?
N3 Mn N5 74.34(15) . . ?
N4 Mn N5 154.39(17) . . ?
O2 O1 Mn 110.4(2) . . ?
C26 O2 O1 109.0(3) . . ?
C1 N1 C9 118.8(4) . . ?
C1 N1 Mn 127.8(3) . . ?
C9 N1 Mn 113.4(3) . . ?
C10 N2 C8 123.7(4) . . ?
C10 N2 Mn 119.6(4) . . ?
C8 N2 Mn 116.7(3) . . ?
C18 N3 C11 112.0(4) . . ?
C18 N3 C12 110.9(4) . . ?
C11 N3 C12 110.5(4) . . ?
C18 N3 Mn 108.2(3) . . ?
C11 N3 Mn 108.1(3) . . ?
C12 N3 Mn 106.9(3) . . ?
C13 N4 C17 120.4(5) . . ?
C13 N4 Mn 108.8(4) . . ?
C17 N4 Mn 129.6(4) . . ?
C19 N5 C23 118.8(4) . . ?
C19 N5 Mn 108.8(3) . . ?
C23 N5 Mn 132.4(3) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C9 117.1(5) . . ?
C3 C4 C5 124.6(6) . . ?
C9 C4 C5 118.2(6) . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 122.5(6) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N2 128.9(5) . . ?
C7 C8 C9 117.9(5) . . ?
N2 C8 C9 113.2(4) . . ?
N1 C9 C4 121.9(5) . . ?
N1 C9 C8 116.2(4) . . ?
C4 C9 C8 121.9(5) . . ?
O3 C10 N2 127.5(6) . . ?
O3 C10 C11 119.0(5) . . ?
N2 C10 C11 113.5(4) . . ?
C10 C11 N3 114.4(4) . . ?
C10 C11 H11A 108.7 . . ?
N3 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
N3 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 N3 112.3(5) . . ?
C13 C12 H12A 109.1 . . ?
N3 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
N3 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N4 C13 C14 121.3(7) . . ?
N4 C13 C12 116.4(4) . . ?
C14 C13 C12 122.1(7) . . ?
C15 C14 C13 117.6(8) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 118.8(8) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N4 C17 C16 120.2(8) . . ?
N4 C17 C24 119.6(5) . . ?
C16 C17 C24 120.1(7) . . ?
N3 C18 C19 111.2(4) . . ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N5 C19 C20 122.8(5) . . ?
N5 C19 C18 116.1(4) . . ?
C20 C19 C18 121.2(5) . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N5 C23 C22 120.2(5) . . ?
N5 C23 C25 118.0(4) . . ?
C22 C23 C25 121.8(5) . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 101.2(5) . . ?
O2 C26 C29 110.0(4) . . ?
C27 C26 C29 113.1(5) . . ?
O2 C26 C28 109.7(4) . . ?
C27 C26 C28 108.6(6) . . ?
C29 C26 C28 113.5(5) . . ?
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 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.4(6) . . ?
C34 C29 C26 122.1(6) . . ?
C30 C29 C26 119.5(6) . . ?
C31 C30 C29 121.7(8) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 118.5(8) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C33 C32 C31 121.9(8) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 119.4(9) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 120.2(8) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O11 S O12 115.6(4) . . ?
O11 S O13 113.5(5) . . ?
O12 S O13 116.8(4) . . ?
O11 S C35 105.9(6) . . ?
O12 S C35 102.1(4) . . ?
O13 S C35 100.2(5) . . ?
F13 C35 F12 108.8(10) . . ?
F13 C35 F11 105.0(10) . . ?
F12 C35 F11 107.0(10) . . ?
F13 C35 S 114.3(9) . . ?
F12 C35 S 110.7(8) . . ?
F11 C35 S 110.7(8) . . ?
N1S C1S C2S 179.0(9) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 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
Mn O1 1.849(3) . ?
Mn N2 1.955(4) . ?
Mn N1 2.044(4) . ?
Mn N3 2.100(4) . ?
Mn N4 2.284(4) . ?
Mn N5 2.394(4) . ?
O1 O2 1.466(4) . ?
O2 C26 1.451(6) . ?
O3 C10 1.228(6) . ?
N1 C1 1.340(7) . ?
N1 C9 1.376(6) . ?
N2 C10 1.353(7) . ?
N2 C8 1.406(7) . ?
N3 C18 1.471(7) . ?
N3 C11 1.502(6) . ?
N3 C12 1.506(6) . ?
N4 C13 1.328(8) . ?
N4 C17 1.374(8) . ?
N5 C19 1.336(6) . ?
N5 C23 1.351(6) . ?
C1 C2 1.406(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.405(10) . ?
C3 H3 0.9500 . ?
C4 C9 1.408(8) . ?
C4 C5 1.417(8) . ?
C5 C6 1.352(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(7) . ?
C10 C11 1.501(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.486(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.406(8) . ?
C14 C15 1.385(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(9) . ?
C16 H16 0.9500 . ?
C17 C24 1.471(11) . ?
C18 C19 1.503(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.388(8) . ?
C20 C21 1.377(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.355(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 C25 1.482(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(8) . ?
C26 C29 1.522(8) . ?
C26 C28 1.532(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.377(9) . ?
C29 C30 1.408(9) . ?
C30 C31 1.372(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
S O11 1.405(7) . ?
S O12 1.413(5) . ?
S O13 1.440(7) . ?
S C35 1.768(10) . ?
F11 C35 1.352(14) . ?
F12 C35 1.344(12) . ?
F13 C35 1.290(12) . ?
N1S C1S 1.139(10) . ?
C1S C2S 1.438(12) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O2 0.95 2.51 3.115(6) 121.4 .
C1 H1 O12 0.95 2.37 3.084(7) 131.6 1_455
C7 H7 O3 0.95 2.32 2.898(9) 118.9 .
C12 H12A O11 0.99 2.35 3.275(9) 154.6 1_545
C16 H16 O12 0.95 2.41 3.311(11) 158.2 .
C18 H18A O13 0.99 2.43 3.415(8) 178.0 1_545
C22 H22 O3 0.95 2.45 3.368(7) 163.3 1_455
C24 H24A O13 0.98 2.47 3.422(9) 163.5 .
C24 H24C O2 0.98 2.56 3.414(8) 145.3 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Mn O1 O2 55.9(3) . . . . ?
N3 Mn O1 O2 -126.6(2) . . . . ?
N4 Mn O1 O2 -46.0(3) . . . . ?
N5 Mn O1 O2 159.7(2) . . . . ?
Mn O1 O2 C26 150.9(3) . . . . ?
C9 N1 C1 C2 1.1(8) . . . . ?
Mn N1 C1 C2 -176.5(5) . . . . ?
N1 C1 C2 C3 -0.2(10) . . . . ?
C1 C2 C3 C4 0.0(12) . . . . ?
C2 C3 C4 C9 -0.6(11) . . . . ?
C2 C3 C4 C5 179.4(8) . . . . ?
C3 C4 C5 C6 -179.5(7) . . . . ?
C9 C4 C5 C6 0.5(10) . . . . ?
C4 C5 C6 C7 0.7(11) . . . . ?
C5 C6 C7 C8 -1.9(10) . . . . ?
C6 C7 C8 N2 -177.9(5) . . . . ?
C6 C7 C8 C9 1.9(8) . . . . ?
C10 N2 C8 C7 3.8(8) . . . . ?
Mn N2 C8 C7 -173.5(4) . . . . ?
C10 N2 C8 C9 -176.0(4) . . . . ?
Mn N2 C8 C9 6.7(5) . . . . ?
C1 N1 C9 C4 -1.8(7) . . . . ?
Mn N1 C9 C4 176.1(4) . . . . ?
C1 N1 C9 C8 -180.0(4) . . . . ?
Mn N1 C9 C8 -2.0(5) . . . . ?
C3 C4 C9 N1 1.5(9) . . . . ?
C5 C4 C9 N1 -178.5(6) . . . . ?
C3 C4 C9 C8 179.6(6) . . . . ?
C5 C4 C9 C8 -0.4(9) . . . . ?
C7 C8 C9 N1 177.4(5) . . . . ?
N2 C8 C9 N1 -2.8(6) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
N2 C8 C9 C4 179.0(5) . . . . ?
C8 N2 C10 O3 -1.1(8) . . . . ?
Mn N2 C10 O3 176.1(4) . . . . ?
C8 N2 C10 C11 177.1(4) . . . . ?
Mn N2 C10 C11 -5.6(6) . . . . ?
O3 C10 C11 N3 -168.3(5) . . . . ?
N2 C10 C11 N3 13.3(6) . . . . ?
C18 N3 C11 C10 -133.1(5) . . . . ?
C12 N3 C11 C10 102.7(5) . . . . ?
Mn N3 C11 C10 -14.0(5) . . . . ?
C18 N3 C12 C13 158.6(4) . . . . ?
C11 N3 C12 C13 -76.6(5) . . . . ?
Mn N3 C12 C13 40.8(5) . . . . ?
C17 N4 C13 C14 5.1(8) . . . . ?
Mn N4 C13 C14 -163.5(4) . . . . ?
C17 N4 C13 C12 -169.4(4) . . . . ?
Mn N4 C13 C12 21.9(5) . . . . ?
N3 C12 C13 N4 -43.8(6) . . . . ?
N3 C12 C13 C14 141.7(5) . . . . ?
N4 C13 C14 C15 -3.0(9) . . . . ?
C12 C13 C14 C15 171.2(5) . . . . ?
C13 C14 C15 C16 -1.1(10) . . . . ?
C14 C15 C16 C17 2.9(10) . . . . ?
C13 N4 C17 C16 -3.2(8) . . . . ?
Mn N4 C17 C16 162.8(4) . . . . ?
C13 N4 C17 C24 174.2(5) . . . . ?
Mn N4 C17 C24 -19.8(7) . . . . ?
C15 C16 C17 N4 -0.8(9) . . . . ?
C15 C16 C17 C24 -178.2(6) . . . . ?
C11 N3 C18 C19 67.8(5) . . . . ?
C12 N3 C18 C19 -168.3(4) . . . . ?
Mn N3 C18 C19 -51.3(5) . . . . ?
C23 N5 C19 C20 -0.3(7) . . . . ?
Mn N5 C19 C20 179.8(4) . . . . ?
C23 N5 C19 C18 179.7(4) . . . . ?
Mn N5 C19 C18 -0.2(5) . . . . ?
N3 C18 C19 N5 32.7(6) . . . . ?
N3 C18 C19 C20 -147.3(5) . . . . ?
N5 C19 C20 C21 2.3(8) . . . . ?
C18 C19 C20 C21 -177.6(5) . . . . ?
C19 C20 C21 C22 -2.9(8) . . . . ?
C20 C21 C22 C23 1.6(8) . . . . ?
C19 N5 C23 C22 -1.2(6) . . . . ?
Mn N5 C23 C22 178.7(3) . . . . ?
C19 N5 C23 C25 177.3(4) . . . . ?
Mn N5 C23 C25 -2.8(6) . . . . ?
C21 C22 C23 N5 0.5(7) . . . . ?
C21 C22 C23 C25 -177.9(5) . . . . ?
O1 O2 C26 C27 173.3(4) . . . . ?
O1 O2 C26 C29 -66.8(5) . . . . ?
O1 O2 C26 C28 58.7(5) . . . . ?
O2 C26 C29 C34 109.6(6) . . . . ?
C27 C26 C29 C34 -138.1(6) . . . . ?
C28 C26 C29 C34 -13.8(7) . . . . ?
O2 C26 C29 C30 -68.5(6) . . . . ?
C27 C26 C29 C30 43.8(7) . . . . ?
C28 C26 C29 C30 168.2(5) . . . . ?
C34 C29 C30 C31 0.4(9) . . . . ?
C26 C29 C30 C31 178.5(5) . . . . ?
C29 C30 C31 C32 0.0(10) . . . . ?
C30 C31 C32 C33 -0.5(12) . . . . ?
C31 C32 C33 C34 0.5(13) . . . . ?
C30 C29 C34 C33 -0.3(9) . . . . ?
C26 C29 C34 C33 -178.4(6) . . . . ?
C32 C33 C34 C29 -0.1(12) . . . . ?
O11 S C35 F13 61.7(11) . . . . ?
O12 S C35 F13 -59.7(11) . . . . ?
O13 S C35 F13 179.9(10) . . . . ?
O11 S C35 F12 -61.5(10) . . . . ?
O12 S C35 F12 177.1(9) . . . . ?
O13 S C35 F12 56.7(10) . . . . ?
O11 S C35 F11 -180.0(7) . . . . ?
O12 S C35 F11 58.6(9) . . . . ?
O13 S C35 F11 -61.8(8) . . . . ?
