#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:18:16 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705432.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_7705432
loop_
_publ_author_name
'Jana, Narayan Ch'
'Brandão, Paula'
'Frontera, Antonio'
'Panja, Anangamohan'
_publ_section_title
;
 A facile biomimetic catalytic activity through hydrogen atom abstraction
 by the secondary coordination sphere in manganese(III) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14216
_journal_page_last               14230
_journal_paper_doi               10.1039/d0dt02431g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H57 Cl2 Mn N6 O12'
_chemical_formula_weight         867.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-13 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.935(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7066(5)
_cell_length_b                   17.1354(10)
_cell_length_c                   11.9397(7)
_cell_measurement_reflns_used    511
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.88
_cell_volume                     1961.79(19)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52686
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.194
_diffrn_reflns_theta_min         2.377
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0292
_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)+(0.0331P)²+1.2195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0780
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4530
_reflns_number_total             5298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02431g2.cif
_cod_data_source_block           Complex-3
_cod_depositor_comments
'Adding full bibliography for 7705430--7705433.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705432
_shelx_shelxl_version_number     2018/3
_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   0.881
_shelx_estimated_absorpt_t_max   0.984
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'
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 0.500000 0.500000 0.500000 0.01138(7) Uani 1 2 d S . P . .
O1 O 0.38816(9) 0.48629(5) 0.35786(7) 0.01444(17) Uani 1 1 d . . . . .
O2 O 0.18441(9) 0.52972(6) 0.19589(8) 0.01938(19) Uani 1 1 d . . . . .
N1 N 0.47844(11) 0.38464(6) 0.53118(9) 0.0143(2) Uani 1 1 d . . . . .
N2 N 0.69600(11) 0.44885(6) 0.42279(9) 0.0151(2) Uani 1 1 d . . . . .
N3 N 0.57703(11) 0.54889(6) 0.06973(9) 0.0158(2) Uani 1 1 d . . . . .
C1 C 0.27907(12) 0.43923(7) 0.33611(10) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.26662(13) 0.36892(7) 0.39496(11) 0.0160(2) Uani 1 1 d . . . . .
C3 C 0.14927(14) 0.32030(8) 0.36614(12) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.142300 0.273131 0.406701 0.025 Uiso 1 1 calc R U . . .
C4 C 0.04510(14) 0.34069(8) 0.27988(12) 0.0222(3) Uani 1 1 d . . . . .
H4 H -0.033773 0.307773 0.260617 0.027 Uiso 1 1 calc R U . . .
C5 C 0.05565(13) 0.41030(8) 0.22037(12) 0.0202(3) Uani 1 1 d . . . . .
H5 H -0.015986 0.424002 0.160002 0.024 Uiso 1 1 calc R U . . .
C6 C 0.16907(13) 0.45947(7) 0.24828(10) 0.0157(2) Uani 1 1 d . . . . .
C7 C 0.05951(15) 0.56878(10) 0.14874(15) 0.0312(3) Uani 1 1 d . . . . .
H7A H -0.003892 0.572438 0.205970 0.037 Uiso 1 1 calc R U . . .
H7B H 0.011469 0.539076 0.082933 0.037 Uiso 1 1 calc R U . . .
C8 C 0.09486(16) 0.64893(9) 0.11194(15) 0.0309(3) Uani 1 1 d . . . . .
H8A H 0.143970 0.677683 0.177124 0.037 Uiso 1 1 calc R U . . .
H8B H 0.008924 0.676653 0.081329 0.037 Uiso 1 1 calc R U . . .
H8C H 0.154822 0.644888 0.053297 0.037 Uiso 1 1 calc R U . . .
C9 C 0.37592(13) 0.34301(7) 0.48321(11) 0.0168(2) Uani 1 1 d . . . . .
H9 H 0.371619 0.290508 0.507997 0.020 Uiso 1 1 calc R U . . .
C10 C 0.59143(14) 0.34436(7) 0.60652(11) 0.0175(2) Uani 1 1 d . . . . .
H10A H 0.555717 0.294906 0.633878 0.021 Uiso 1 1 calc R U . . .
H10B H 0.624097 0.377571 0.673215 0.021 Uiso 1 1 calc R U . . .
C11 C 0.71258(14) 0.32720(8) 0.54296(11) 0.0202(3) Uani 1 1 d . . . . .
H11A H 0.677096 0.295677 0.475098 0.024 Uiso 1 1 calc R U . . .
H11B H 0.781720 0.294948 0.592297 0.024 Uiso 1 1 calc R U . . .
C12 C 0.78706(13) 0.39860(8) 0.50506(11) 0.0188(3) Uani 1 1 d . . . . .
H12A H 0.823731 0.430140 0.572613 0.023 Uiso 1 1 calc R U . . .
H12B H 0.867583 0.380999 0.469897 0.023 Uiso 1 1 calc R U . . .
C13 C 0.78417(13) 0.50299(8) 0.36805(11) 0.0177(2) Uani 1 1 d . . . . .
H13A H 0.856845 0.472361 0.338028 0.021 Uiso 1 1 calc R U . . .
H13B H 0.831929 0.539059 0.426267 0.021 Uiso 1 1 calc R U . . .
C14 C 0.70427(13) 0.55095(7) 0.27180(10) 0.0169(2) Uani 1 1 d . . . . .
H14A H 0.769025 0.588808 0.245063 0.020 Uiso 1 1 calc R U . . .
H14B H 0.630657 0.581038 0.301440 0.020 Uiso 1 1 calc R U . . .
C15 C 0.63697(14) 0.50207(7) 0.17138(11) 0.0175(2) Uani 1 1 d . . . . .
H15A H 0.707767 0.465885 0.149560 0.021 Uiso 1 1 calc R U . . .
H15B H 0.561796 0.470101 0.195438 0.021 Uiso 1 1 calc R U . . .
C16 C 0.68400(15) 0.58379(9) 0.00960(12) 0.0235(3) Uani 1 1 d . . . . .
H16A H 0.638363 0.610643 -0.058680 0.028 Uiso 1 1 calc R U . . .
H16B H 0.744862 0.542592 -0.011893 0.028 Uiso 1 1 calc R U . . .
H16C H 0.739730 0.621298 0.059495 0.028 Uiso 1 1 calc R U . . .
C17 C 0.47868(15) 0.60899(8) 0.09691(12) 0.0224(3) Uani 1 1 d . . . . .
H17A H 0.530302 0.650386 0.142017 0.027 Uiso 1 1 calc R U . . .
H17B H 0.411662 0.585354 0.140307 0.027 Uiso 1 1 calc R U . . .
H17C H 0.428712 0.631185 0.026479 0.027 Uiso 1 1 calc R U . . .
H2 H 0.6546(18) 0.4172(11) 0.3671(16) 0.027 Uiso 1 1 d . U . . .
H3N H 0.524(4) 0.515(2) 0.021(4) 0.034 Uiso 0.5 1 d . U P . .
Cl1 Cl 0.64251(3) 0.26571(2) 0.19820(3) 0.01968(8) Uani 1 1 d . . . . .
O11 O 0.73340(12) 0.23615(6) 0.29594(9) 0.0308(2) Uani 1 1 d . . . . .
O12 O 0.72623(12) 0.30453(7) 0.12511(10) 0.0329(3) Uani 1 1 d . . . . .
O13 O 0.54694(12) 0.32104(7) 0.23504(11) 0.0352(3) Uani 1 1 d . . . . .
O14 O 0.56770(13) 0.20242(7) 0.13856(11) 0.0408(3) Uani 1 1 d . . . . .
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'
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'
Cl Cl 0.1484 0.1585 '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'
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 O1 180.0 3_666 . ?
O1 Mn N1 91.01(4) 3_666 . ?
O1 Mn N1 88.99(4) . . ?
O1 Mn N1 88.99(4) 3_666 3_666 ?
O1 Mn N1 91.01(4) . 3_666 ?
N1 Mn N1 180.0 . 3_666 ?
O1 Mn N2 90.65(4) 3_666 . ?
O1 Mn N2 89.35(4) . . ?
N1 Mn N2 79.95(4) . . ?
N1 Mn N2 100.05(4) 3_666 . ?
O1 Mn N2 89.35(4) 3_666 3_666 ?
O1 Mn N2 90.65(4) . 3_666 ?
N1 Mn N2 100.05(4) . 3_666 ?
N1 Mn N2 79.95(4) 3_666 3_666 ?
N2 Mn N2 180.0 . 3_666 ?
C1 O1 Mn 125.78(8) . . ?
C6 O2 C7 116.49(10) . . ?
C9 N1 C10 117.55(11) . . ?
C9 N1 Mn 123.66(9) . . ?
C10 N1 Mn 118.63(8) . . ?
C13 N2 C12 109.19(10) . . ?
C13 N2 Mn 119.12(8) . . ?
C12 N2 Mn 112.44(7) . . ?
C13 N2 H2 105.9(11) . . ?
C12 N2 H2 106.8(11) . . ?
Mn N2 H2 102.3(11) . . ?
C17 N3 C16 110.61(11) . . ?
C17 N3 C15 112.32(10) . . ?
C16 N3 C15 113.42(10) . . ?
C17 N3 H3N 105(3) . . ?
C16 N3 H3N 109(3) . . ?
C15 N3 H3N 106(3) . . ?
O1 C1 C2 123.41(11) . . ?
O1 C1 C6 118.90(11) . . ?
C2 C1 C6 117.69(11) . . ?
C1 C2 C3 120.79(12) . . ?
C1 C2 C9 121.09(11) . . ?
C3 C2 C9 118.07(12) . . ?
C4 C3 C2 120.40(13) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.64(12) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.94(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O2 C6 C5 124.13(12) . . ?
O2 C6 C1 115.34(11) . . ?
C5 C6 C1 120.52(12) . . ?
O2 C7 C8 109.12(12) . . ?
O2 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O2 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C2 125.81(12) . . ?
N1 C9 H9 117.1 . . ?
C2 C9 H9 117.1 . . ?
N1 C10 C11 110.14(10) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 115.53(11) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 C11 113.54(11) . . ?
N2 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 114.17(10) . . ?
N2 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 113.75(11) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 C14 114.13(10) . . ?
N3 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
N3 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O14 Cl1 O11 109.62(7) . . ?
O14 Cl1 O13 110.43(8) . . ?
O11 Cl1 O13 109.02(7) . . ?
O14 Cl1 O12 109.75(8) . . ?
O11 Cl1 O12 108.67(7) . . ?
O13 Cl1 O12 109.31(7) . . ?
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 1.8819(9) 3_666 ?
Mn O1 1.8819(9) . ?
Mn N1 2.0283(10) . ?
Mn N1 2.0284(10) 3_666 ?
Mn N2 2.4046(11) . ?
Mn N2 2.4047(11) 3_666 ?
O1 C1 1.3243(14) . ?
O2 C6 1.3753(16) . ?
O2 C7 1.4223(16) . ?
N1 C9 1.2845(16) . ?
N1 C10 1.4771(16) . ?
N2 C13 1.4811(16) . ?
N2 C12 1.4893(16) . ?
N2 H2 0.903(18) . ?
N3 C17 1.4743(17) . ?
N3 C16 1.4775(17) . ?
N3 C15 1.4952(16) . ?
N3 H3N 0.92(3) . ?
C1 C2 1.4093(17) . ?
C1 C6 1.4185(17) . ?
C2 C3 1.4101(18) . ?
C2 C9 1.4442(18) . ?
C3 C4 1.372(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3852(18) . ?
C5 H5 0.9500 . ?
C7 C8 1.498(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C11 1.5240(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.5251(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5234(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5241(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cl1 O14 1.4317(12) . ?
Cl1 O11 1.4412(11) . ?
Cl1 O13 1.4420(11) . ?
Cl1 O12 1.4438(11) . ?
