#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/33/7023394.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_7023394
loop_
_publ_author_name
'Leto, Domenick F.'
'Chattopadhyay, Swarup'
'Day, Victor W.'
'Jackson, Timothy A.'
_publ_section_title
;
 Reaction landscape of a pentadentate N5-ligated Mn(II) complex with
 O2˙- and H2O2 includes conversion of a peroxomanganese(III) adduct
 to a bis(μ-oxo)dimanganese(III,IV) species.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13014
_journal_page_last               13025
_journal_paper_doi               10.1039/c3dt51277k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C52.8 H48 F9.6 Mn2 N12 O10.4 P0.2 S2.8'
_chemical_formula_weight         1405.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXtL
_cell_angle_alpha                96.673(2)
_cell_angle_beta                 105.695(3)
_cell_angle_gamma                91.203(3)
_cell_formula_units_Z            1
_cell_length_a                   11.0548(5)
_cell_length_b                   11.7210(4)
_cell_length_c                   12.1500(4)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      3.80
_cell_volume                     1503.09(10)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker Microstar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13860
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    5.235
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular parallelepiped'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1982P)²+1.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2624
_reflns_number_gt                4319
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51277k.txt
_cod_data_source_block           q62a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C52.80 H48 F9.60 Mn2 N12 O10.40 P0.20 S2.80'
_cod_database_code               7023394
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn 0.03372(7) 0.60551(5) 0.55348(5) 0.0428(2) Uani 1 1 d . . .
O1 O -0.1097(3) 0.5138(2) 0.5037(3) 0.0506(8) Uani 1 1 d . . .
N1 N -0.0534(4) 0.7457(3) 0.6169(3) 0.0416(8) Uani 1 1 d . . .
N2 N 0.1917(4) 0.7136(3) 0.6215(3) 0.0468(9) Uani 1 1 d . . .
N3 N 0.0710(4) 0.5776(3) 0.7305(3) 0.0413(8) Uani 1 1 d . . .
N4 N -0.0171(4) 0.7012(3) 0.4121(3) 0.0504(9) Uani 1 1 d . . .
N5 N -0.1842(4) 0.9735(3) 0.5297(3) 0.0473(9) Uani 1 1 d . . .
C1 C 0.0391(5) 0.8478(3) 0.6548(4) 0.0513(12) Uani 1 1 d . . .
H1A H 0.0230 0.8992 0.5939 0.062(16) Uiso 1 1 calc R . .
H1B H 0.0265 0.8913 0.7253 0.071(18) Uiso 1 1 calc R . .
C2 C 0.1720(5) 0.8135(3) 0.6786(4) 0.0460(10) Uani 1 1 d . . .
C3 C 0.2703(5) 0.8825(4) 0.7520(4) 0.0527(11) Uani 1 1 d . . .
H3 H 0.2547 0.9524 0.7926 0.065(16) Uiso 1 1 calc R . .
C4 C 0.3921(6) 0.8484(5) 0.7656(5) 0.0687(15) Uani 1 1 d . . .
H4 H 0.4612 0.8940 0.8165 0.056(15) Uiso 1 1 calc R . .
C5 C 0.4116(6) 0.7470(5) 0.7041(6) 0.0697(15) Uani 1 1 d . . .
H5 H 0.4946 0.7234 0.7102 0.12(3) Uiso 1 1 calc R . .
C6 C 0.3088(5) 0.6802(4) 0.6334(4) 0.0569(12) Uani 1 1 d . . .
H6 H 0.3219 0.6094 0.5926 0.069(18) Uiso 1 1 calc R . .
C7 C -0.0961(5) 0.7088(3) 0.7141(3) 0.0457(10) Uani 1 1 d . . .
H7A H -0.1744 0.6593 0.6833 0.039(11) Uiso 1 1 calc R . .
H7B H -0.1144 0.7772 0.7616 0.061(16) Uiso 1 1 calc R . .
C8 C 0.0034(5) 0.6438(3) 0.7872(3) 0.0438(10) Uani 1 1 d . . .
C9 C 0.0243(6) 0.6457(6) 0.9049(4) 0.0690(15) Uani 1 1 d . . .
H9 H -0.0238 0.6918 0.9448 0.069(17) Uiso 1 1 calc R . .
C10 C 0.1159(6) 0.5797(6) 0.9634(4) 0.0753(17) Uani 1 1 d . . .
H10 H 0.1301 0.5784 1.0440 0.11(3) Uiso 1 1 calc R . .
C11 C 0.1862(6) 0.5160(5) 0.9047(5) 0.0658(14) Uani 1 1 d . . .
H11 H 0.2515 0.4721 0.9443 0.12(3) Uiso 1 1 calc R . .
C12 C 0.1610(5) 0.5165(4) 0.7875(4) 0.0499(11) Uani 1 1 d . . .
H12 H 0.2092 0.4718 0.7464 0.071(18) Uiso 1 1 calc R . .
C13 C -0.1639(4) 0.7659(3) 0.5175(3) 0.0424(10) Uani 1 1 d . . .
H13 H -0.2251 0.6982 0.5034 0.034(10) Uiso 1 1 calc R . .
C14 C -0.1167(5) 0.7649(3) 0.4113(3) 0.0436(10) Uani 1 1 d . . .
C15 C -0.1730(6) 0.8197(4) 0.3171(4) 0.0544(12) Uani 1 1 d . . .
H15 H -0.2457 0.8619 0.3158 0.047(13) Uiso 1 1 calc R . .
C16 C -0.1217(7) 0.8123(4) 0.2247(4) 0.0651(15) Uani 1 1 d . . .
H16 H -0.1596 0.8488 0.1589 0.076(19) Uiso 1 1 calc R . .
C17 C -0.0162(7) 0.7521(5) 0.2281(5) 0.0703(15) Uani 1 1 d . . .
H17 H 0.0225 0.7496 0.1670 0.08(2) Uiso 1 1 calc R . .
C18 C 0.0326(6) 0.6951(4) 0.3222(5) 0.0635(14) Uani 1 1 d . . .
H18 H 0.1034 0.6502 0.3235 0.066(17) Uiso 1 1 calc R . .
C19 C -0.2316(5) 0.8710(4) 0.5448(4) 0.0469(10) Uani 1 1 d . . .
C20 C -0.3329(6) 0.8612(4) 0.5876(5) 0.0649(14) Uani 1 1 d . . .
H20 H -0.3647 0.7876 0.5957 0.13(3) Uiso 1 1 calc R . .
C21 C -0.3886(7) 0.9590(5) 0.6191(7) 0.0850(19) Uani 1 1 d . . .
H21 H -0.4581 0.9540 0.6505 0.10(3) Uiso 1 1 calc R . .
C22 C -0.3415(6) 1.0651(5) 0.6041(6) 0.0712(15) Uani 1 1 d . . .
H22 H -0.3778 1.1342 0.6250 0.08(2) Uiso 1 1 calc R . .
C23 C -0.2407(5) 1.0671(4) 0.5579(4) 0.0528(12) Uani 1 1 d . . .
H23 H -0.2097 1.1394 0.5457 0.050(13) Uiso 1 1 calc R . .
N1S N 0.4342(11) 0.1165(6) -0.1054(8) 0.144(4) Uani 1 1 d . . .
C1S C 0.5015(17) 0.1778(19) -0.0675(11) 0.294(9) Uani 1 1 d . . .
C2S C 0.5539(13) 0.3051(10) -0.0004(9) 0.134(4) Uani 1 1 d . . .
H2SA H 0.6451 0.3134 0.0113 0.201 Uiso 1 1 calc R . .
H2SB H 0.5355 0.3148 0.0745 0.201 Uiso 1 1 calc R . .
H2SC H 0.5128 0.3638 -0.0466 0.201 Uiso 1 1 calc R . .
S1 S 0.35486(19) 0.50063(17) 0.25520(16) 0.0502(5) Uani 0.618(3) 1 d PD A 1
F11 F 0.4427(6) 0.6527(5) 0.4369(4) 0.0698(15) Uani 0.618(3) 1 d PD A 1
F12 F 0.4755(7) 0.7016(4) 0.2820(5) 0.0764(16) Uani 0.618(3) 1 d PD A 1
F13 F 0.5859(5) 0.5766(5) 0.3673(6) 0.0727(16) Uani 0.618(3) 1 d PD A 1
O11 O 0.3953(7) 0.4734(6) 0.1545(5) 0.0650(16) Uani 0.618(3) 1 d PD A 1
O12 O 0.3712(6) 0.4142(6) 0.3278(6) 0.0608(17) Uani 0.618(3) 1 d PD A 1
O13 O 0.2408(5) 0.5477(6) 0.2334(6) 0.0602(18) Uani 0.618(3) 1 d PD A 1
C1A C 0.4744(8) 0.6136(6) 0.3386(6) 0.0554(19) Uani 0.618(3) 1 d PD A 1
S1' S 0.3564(4) 0.5505(3) 0.3158(4) 0.0677(10) Uani 0.382(3) 1 d PD A 2
F11' F 0.4840(17) 0.4959(13) 0.1703(13) 0.147(6) Uani 0.382(3) 1 d PD A 2
F12' F 0.4557(17) 0.6765(12) 0.1956(15) 0.186(6) Uani 0.382(3) 1 d PD A 2
F13' F 0.5917(11) 0.609(2) 0.3136(13) 0.153(9) Uani 0.382(3) 1 d PD A 2
O11' O 0.3575(16) 0.6518(11) 0.3932(11) 0.103(5) Uani 0.382(3) 1 d PD A 2
O12' O 0.3930(15) 0.4545(10) 0.3733(10) 0.085(4) Uani 0.382(3) 1 d PD A 2
O13' O 0.2348(14) 0.542(3) 0.244(2) 0.24(2) Uani 0.382(3) 1 d PD A 2
C1A' C 0.4787(11) 0.5898(12) 0.2483(11) 0.094(6) Uani 0.382(3) 1 d PD A 2
S2 S -0.0145(9) 0.9787(3) -0.0026(5) 0.1264(18) Uani 0.40 1 d PD . 1
F21 F -0.2321(15) 0.9495(13) -0.0825(13) 0.165(6) Uani 0.40 1 d PD B 1
F22 F -0.2017(15) 1.1127(13) 0.0234(11) 0.139(5) Uani 0.40 1 d PD . 1
F23 F -0.1867(17) 1.1052(15) -0.1424(11) 0.214(9) Uani 0.40 1 d PD . 1
O21 O -0.0860(10) 0.8688(9) -0.0216(10) 0.077(3) Uiso 0.40 1 d PD . 1
O22 O 0.0397(12) 0.9713(13) 0.1135(10) 0.097(4) Uiso 0.40 1 d PD . 1
O23 O 0.0603(13) 0.9429(13) -0.0797(12) 0.104(4) Uiso 0.40 1 d PD . 1
C2A C -0.1596(16) 1.0528(14) -0.0525(15) 0.169(15) Uiso 0.40 1 d PD . 1
P P 0.0000 1.0000 0.0000 0.1264(18) Uani 0.20 2 d SPD . 2
F31 F -0.021(3) 0.8892(16) 0.009(3) 0.152(12) Uiso 0.20 1 d PD . 2
F32 F -0.010(2) 1.0317(19) 0.1109(14) 0.085(5) Uiso 0.20 1 d PD C 2
F33 F -0.1189(15) 1.0211(19) -0.0495(17) 0.086(5) Uiso 0.20 1 d PD . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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
O1 Mn O1 86.21(17) 2_566 .
O1 Mn N2 97.30(16) 2_566 .
O1 Mn N2 175.38(15) . .
O1 Mn N1 178.74(14) 2_566 .
O1 Mn N1 94.31(15) . .
N2 Mn N1 82.25(15) . .
O1 Mn N4 101.84(14) 2_566 .
O1 Mn N4 93.23(15) . .
N2 Mn N4 89.00(15) . .
N1 Mn N4 76.98(14) . .
O1 Mn N3 101.29(14) 2_566 .
O1 Mn N3 95.44(14) . .
N2 Mn N3 80.96(14) . .
N1 Mn N3 79.82(13) . .
N4 Mn N3 155.76(13) . .
O1 Mn Mn 43.14(11) 2_566 2_566
O1 Mn Mn 43.07(11) . 2_566
N2 Mn Mn 140.35(12) . 2_566
N1 Mn Mn 137.36(11) . 2_566
N4 Mn Mn 100.31(9) . 2_566
N3 Mn Mn 101.47(9) . 2_566
Mn O1 Mn 93.79(17) 2_566 .
C7 N1 C1 112.2(3) . .
C7 N1 C13 111.3(4) . .
C1 N1 C13 112.1(3) . .
C7 N1 Mn 106.4(2) . .
C1 N1 Mn 109.2(3) . .
C13 N1 Mn 105.2(2) . .
C6 N2 C2 120.0(4) . .
C6 N2 Mn 123.7(3) . .
C2 N2 Mn 114.5(3) . .
C12 N3 C8 120.3(4) . .
C12 N3 Mn 126.7(3) . .
C8 N3 Mn 112.4(3) . .
C14 N4 C18 119.5(4) . .
C14 N4 Mn 113.7(3) . .
C18 N4 Mn 126.5(4) . .
C23 N5 C19 117.4(4) . .
C2 C1 N1 112.2(3) . .
C2 C1 H1A 109.2 . .
N1 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
N1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
N2 C2 C3 121.5(5) . .
N2 C2 C1 116.5(4) . .
C3 C2 C1 122.0(4) . .
C2 C3 C4 119.0(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 119.0(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 119.3(6) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
N2 C6 C5 121.1(5) . .
N2 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
N1 C7 C8 110.3(4) . .
N1 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N1 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N3 C8 C9 120.4(4) . .
N3 C8 C7 115.7(3) . .
C9 C8 C7 123.9(4) . .
C8 C9 C10 119.1(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 119.5(5) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 119.1(5) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
N3 C12 C11 121.6(5) . .
N3 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C19 C13 N1 112.4(3) . .
C19 C13 C14 115.1(3) . .
N1 C13 C14 107.6(4) . .
C19 C13 H13 107.1 . .
N1 C13 H13 107.1 . .
C14 C13 H13 107.1 . .
N4 C14 C15 121.0(4) . .
N4 C14 C13 114.7(4) . .
C15 C14 C13 124.2(4) . .
C14 C15 C16 119.0(5) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 119.9(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 118.5(5) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
N4 C18 C17 122.0(5) . .
N4 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
N5 C19 C20 122.6(4) . .
N5 C19 C13 117.2(4) . .
C20 C19 C13 120.1(4) . .
C19 C20 C21 119.3(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C22 118.9(6) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
C23 C22 C21 118.0(5) . .
C23 C22 H22 121.0 . .
C21 C22 H22 121.0 . .
N5 C23 C22 123.7(4) . .
N5 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
N1S C1S C2S 154(3) . .
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 . .
O13 S1 O12 115.6(4) . .
O13 S1 O11 112.8(4) . .
O12 S1 O11 114.5(4) . .
O13 S1 C1A 107.8(4) . .
O12 S1 C1A 102.6(4) . .
O11 S1 C1A 101.8(4) . .
F12 C1A F13 108.9(8) . .
F12 C1A F11 107.0(6) . .
F13 C1A F11 108.3(7) . .
F12 C1A S1 111.5(5) . .
F13 C1A S1 112.8(5) . .
F11 C1A S1 108.1(6) . .
O13' S1' O12' 115.1(16) . .
O13' S1' O11' 103.1(14) . .
O12' S1' O11' 112.4(8) . .
O13' S1' C1A' 115.0(12) . .
O12' S1' C1A' 108.8(8) . .
O11' S1' C1A' 101.5(8) . .
F12' C1A' F13' 105.4(17) . .
F12' C1A' F11' 108.8(14) . .
F13' C1A' F11' 105.1(14) . .
F12' C1A' S1' 113.9(10) . .
F13' C1A' S1' 117.5(12) . .
F11' C1A' S1' 105.6(10) . .
S2 S2 O22 88.6(14) 2_575 .
S2 S2 O23 82.1(18) 2_575 .
O22 S2 O23 116.3(10) . .
S2 S2 O23 75.2(15) 2_575 2_575
O22 S2 O23 63.8(8) . 2_575
O23 S2 O23 157.3(5) . 2_575
S2 S2 O21 177.0(18) 2_575 .
O22 S2 O21 93.5(8) . .
O23 S2 O21 95.0(8) . .
O23 S2 O21 107.7(9) 2_575 .
S2 S2 O22 68.7(13) 2_575 2_575
O22 S2 O22 157.3(5) . 2_575
O23 S2 O22 62.3(8) . 2_575
O23 S2 O22 108.2(8) 2_575 2_575
O21 S2 O22 109.2(8) . 2_575
S2 S2 C2A 89.9(17) 2_575 .
O22 S2 C2A 121.9(9) . .
O23 S2 C2A 121.0(9) . .
O23 S2 C2A 59.8(8) 2_575 .
O21 S2 C2A 90.8(8) . .
O22 S2 C2A 60.5(8) 2_575 .
S2 S2 C2A 72.6(17) 2_575 2_575
O22 S2 C2A 59.3(8) . 2_575
O23 S2 C2A 57.8(9) . 2_575
O23 S2 C2A 113.8(8) 2_575 2_575
O21 S2 C2A 106.7(7) . 2_575
O22 S2 C2A 111.2(9) 2_575 2_575
C2A S2 C2A 162.5(3) . 2_575
S2 S2 O21 2.2(13) 2_575 2_575
O22 S2 O21 87.1(7) . 2_575
O23 S2 O21 84.2(8) . 2_575
O23 S2 O21 73.1(7) 2_575 2_575
O21 S2 O21 179.1(5) . 2_575
O22 S2 O21 70.2(6) 2_575 2_575
C2A S2 O21 89.4(7) . 2_575
C2A S2 O21 73.1(6) 2_575 2_575
C2A F22 O23 66.5(11) . 2_575
C2A F23 O22 62.8(11) . 2_575
S2 O21 S2 0.9(5) . 2_575
S2 O22 O23 60.9(8) . 2_575
S2 O22 S2 22.7(5) . 2_575
O23 O22 S2 57.3(7) 2_575 2_575
S2 O22 F23 113.9(10) . 2_575
O23 O22 F23 164.9(12) 2_575 2_575
S2 O22 F23 111.9(10) 2_575 2_575
S2 O22 C2A 76.1(9) . 2_575
O23 O22 C2A 125.1(11) 2_575 2_575
S2 O22 C2A 69.7(8) 2_575 2_575
F23 O22 C2A 42.3(7) 2_575 2_575
S2 O23 S2 22.7(5) . 2_575
S2 O23 O22 60.4(8) . 2_575
S2 O23 O22 55.3(7) 2_575 2_575
S2 O23 C2A 75.5(10) . 2_575
S2 O23 C2A 70.6(8) 2_575 2_575
O22 O23 C2A 124.1(12) 2_575 2_575
S2 O23 F22 118.0(11) . 2_575
S2 O23 F22 115.2(10) 2_575 2_575
O22 O23 F22 161.1(13) 2_575 2_575
C2A O23 F22 44.7(7) 2_575 2_575
F22 C2A F23 106.3(15) . .
F22 C2A F21 106.2(16) . .
F23 C2A F21 106.1(15) . .
F22 C2A O22 148.0(16) . 2_575
F23 C2A O22 74.9(13) . 2_575
F21 C2A O22 103.9(13) . 2_575
F22 C2A O23 68.7(11) . 2_575
F23 C2A O23 143.0(16) . 2_575
F21 C2A O23 110.4(13) . 2_575
O22 C2A O23 90.9(10) 2_575 2_575
F22 C2A S2 118.1(13) . .
F23 C2A S2 124.6(15) . .
F21 C2A S2 92.1(11) . .
O22 C2A S2 49.8(6) 2_575 .
O23 C2A S2 49.6(7) 2_575 .
F22 C2A S2 113.4(13) . 2_575
F23 C2A S2 114.8(15) . 2_575
F21 C2A S2 109.4(11) . 2_575
O22 C2A S2 44.7(6) 2_575 2_575
O23 C2A S2 46.7(6) 2_575 2_575
S2 C2A S2 17.5(3) . 2_575
F33 P F33 180.000(3) 2_575 .
F33 P F31 83.1(16) 2_575 .
F33 P F31 96.9(16) . .
F33 P F31 96.9(16) 2_575 2_575
F33 P F31 83.1(16) . 2_575
F31 P F31 180.000(6) . 2_575
F33 P F32 86.5(12) 2_575 .
F33 P F32 93.5(12) . .
F31 P F32 90.9(16) . .
F31 P F32 89.1(16) 2_575 .
F33 P F32 93.5(12) 2_575 2_575
F33 P F32 86.5(12) . 2_575
F31 P F32 89.1(16) . 2_575
F31 P F32 90.9(16) 2_575 2_575
F32 P F32 180.0(4) . 2_575
P F31 F33 48.4(10) . 2_575
P F33 F31 48.6(9) . 2_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn O1 1.812(3) 2_566
Mn O1 1.815(3) .
Mn N2 2.054(4) .
Mn N1 2.097(4) .
Mn N4 2.116(4) .
Mn N3 2.143(3) .
Mn Mn 2.6483(11) 2_566
O1 Mn 1.812(3) 2_566
N1 C7 1.488(6) .
N1 C1 1.502(5) .
N1 C13 1.512(6) .
N2 C6 1.335(7) .
N2 C2 1.343(6) .
N3 C12 1.324(6) .
N3 C8 1.347(6) .
N4 C14 1.342(6) .
N4 C18 1.345(7) .
N5 C23 1.329(6) .
N5 C19 1.352(6) .
C1 C2 1.492(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.379(7) .
C3 C4 1.384(9) .
C3 H3 0.9500 .
C4 C5 1.381(9) .
C4 H4 0.9500 .
C5 C6 1.386(8) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.498(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.382(6) .
C9 C10 1.379(9) .
C9 H9 0.9500 .
C10 C11 1.367(9) .
C10 H10 0.9500 .
C11 C12 1.376(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C19 1.505(6) .
C13 C14 1.516(6) .
C13 H13 1.0000 .
C14 C15 1.383(6) .
C15 C16 1.383(7) .
C15 H15 0.9500 .
C16 C17 1.369(10) .
C16 H16 0.9500 .
C17 C18 1.380(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.365(8) .
C20 C21 1.376(9) .
C20 H20 0.9500 .
C21 C22 1.387(9) .
C21 H21 0.9500 .
C22 C23 1.378(9) .
C22 H22 0.9500 .
C23 H23 0.9500 .
N1S C1S 0.999(15) .
C1S C2S 1.63(2) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
S1 O13 1.359(7) .
S1 O12 1.402(6) .
S1 O11 1.418(6) .
S1 C1A 1.848(8) .
F11 C1A 1.366(9) .
F12 C1A 1.307(9) .
F13 C1A 1.286(9) .
S1' O13' 1.385(14) .
S1' O12' 1.402(11) .
S1' O11' 1.425(11) .
S1' C1A' 1.836(13) .
F11' C1A' 1.380(15) .
F12' C1A' 1.258(15) .
F13' C1A' 1.285(14) .
S2 S2 0.575(11) 2_575
S2 O22 1.389(12) .
S2 O23 1.442(13) .
S2 O23 1.477(16) 2_575
S2 O21 1.458(11) .
S2 O22 1.491(14) 2_575
S2 C2A 1.830(15) .
S2 C2A 1.92(2) 2_575
S2 O21 2.033(12) 2_575
F21 C2A 1.392(17) .
F22 C2A 1.286(17) .
F22 O23 1.70(2) 2_575
F23 C2A 1.284(16) .
F23 O22 1.84(2) 2_575
O21 S2 2.033(12) 2_575
O22 O23 1.517(19) 2_575
O22 S2 1.491(14) 2_575
O22 F23 1.84(2) 2_575
O22 C2A 1.70(2) 2_575
O23 S2 1.477(16) 2_575
O23 O22 1.517(19) 2_575
O23 C2A 1.68(2) 2_575
O23 F22 1.70(2) 2_575
C2A O22 1.70(2) 2_575
C2A O23 1.68(2) 2_575
C2A S2 1.92(2) 2_575
P F33 1.330(16) 2_575
P F33 1.330(16) .
P F31 1.335(19) .
P F31 1.335(19) 2_575
P F32 1.390(16) .
P F32 1.390(16) 2_575
F31 F33 1.77(3) 2_575
F33 F31 1.77(3) 2_575
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_4
O1 Mn O1 Mn 0.0 2_566 2_566
N2 Mn O1 Mn -139.5(17) . 2_566
N1 Mn O1 Mn 178.85(13) . 2_566
N4 Mn O1 Mn 101.67(15) . 2_566
N3 Mn O1 Mn -101.00(14) . 2_566
O1 Mn N1 C7 179(100) 2_566 .
O1 Mn N1 C7 65.4(3) . .
N2 Mn N1 C7 -111.5(3) . .
N4 Mn N1 C7 157.7(3) . .
N3 Mn N1 C7 -29.4(3) . .
Mn Mn N1 C7 66.5(3) 2_566 .
O1 Mn N1 C1 -59(7) 2_566 .
O1 Mn N1 C1 -173.3(3) . .
N2 Mn N1 C1 9.7(3) . .
N4 Mn N1 C1 -81.0(3) . .
N3 Mn N1 C1 91.9(3) . .
Mn Mn N1 C1 -172.2(2) 2_566 .
O1 Mn N1 C13 61(7) 2_566 .
O1 Mn N1 C13 -52.8(3) . .
N2 Mn N1 C13 130.3(3) . .
N4 Mn N1 C13 39.5(3) . .
N3 Mn N1 C13 -147.6(3) . .
Mn Mn N1 C13 -51.7(3) 2_566 .
O1 Mn N2 C6 -12.0(4) 2_566 .
O1 Mn N2 C6 127.2(17) . .
N1 Mn N2 C6 169.2(4) . .
N4 Mn N2 C6 -113.8(4) . .
N3 Mn N2 C6 88.3(4) . .
Mn Mn N2 C6 -8.8(5) 2_566 .
O1 Mn N2 C2 -176.9(3) 2_566 .
O1 Mn N2 C2 -37.6(18) . .
N1 Mn N2 C2 4.3(3) . .
N4 Mn N2 C2 81.3(3) . .
N3 Mn N2 C2 -76.5(3) . .
Mn Mn N2 C2 -173.6(2) 2_566 .
O1 Mn N3 C12 20.9(4) 2_566 .
O1 Mn N3 C12 108.1(4) . .
N2 Mn N3 C12 -74.8(4) . .
N1 Mn N3 C12 -158.5(4) . .
N4 Mn N3 C12 -141.5(4) . .
Mn Mn N3 C12 64.9(4) 2_566 .
O1 Mn N3 C8 -168.4(3) 2_566 .
O1 Mn N3 C8 -81.2(3) . .
N2 Mn N3 C8 95.9(3) . .
N1 Mn N3 C8 12.2(3) . .
N4 Mn N3 C8 29.3(6) . .
Mn Mn N3 C8 -124.3(3) 2_566 .
O1 Mn N4 C14 153.7(3) 2_566 .
O1 Mn N4 C14 66.9(3) . .
N2 Mn N4 C14 -109.0(3) . .
N1 Mn N4 C14 -26.8(3) . .
N3 Mn N4 C14 -44.0(6) . .
Mn Mn N4 C14 109.7(3) 2_566 .
O1 Mn N4 C18 -19.9(4) 2_566 .
O1 Mn N4 C18 -106.7(4) . .
N2 Mn N4 C18 77.4(4) . .
N1 Mn N4 C18 159.6(4) . .
N3 Mn N4 C18 142.4(4) . .
Mn Mn N4 C18 -63.9(4) 2_566 .
C7 N1 C1 C2 96.4(4) . .
C13 N1 C1 C2 -137.4(4) . .
Mn N1 C1 C2 -21.2(4) . .
C6 N2 C2 C3 -1.4(6) . .
Mn N2 C2 C3 164.1(4) . .
C6 N2 C2 C1 176.3(4) . .
Mn N2 C2 C1 -18.2(5) . .
N1 C1 C2 N2 26.7(5) . .
N1 C1 C2 C3 -155.6(4) . .
N2 C2 C3 C4 0.9(7) . .
C1 C2 C3 C4 -176.6(5) . .
C2 C3 C4 C5 0.9(8) . .
C3 C4 C5 C6 -2.1(9) . .
C2 N2 C6 C5 0.1(7) . .
Mn N2 C6 C5 -164.0(4) . .
C4 C5 C6 N2 1.7(9) . .
C1 N1 C7 C8 -76.9(4) . .
C13 N1 C7 C8 156.5(3) . .
Mn N1 C7 C8 42.4(4) . .
C12 N3 C8 C9 -2.2(7) . .
Mn N3 C8 C9 -173.6(4) . .
C12 N3 C8 C7 -179.8(4) . .
Mn N3 C8 C7 8.8(5) . .
N1 C7 C8 N3 -35.0(5) . .
N1 C7 C8 C9 147.5(5) . .
N3 C8 C9 C10 0.6(9) . .
C7 C8 C9 C10 177.9(5) . .
C8 C9 C10 C11 1.6(10) . .
C9 C10 C11 C12 -2.1(10) . .
C8 N3 C12 C11 1.7(7) . .
Mn N3 C12 C11 171.8(4) . .
C10 C11 C12 N3 0.5(8) . .
C7 N1 C13 C19 70.1(4) . .
C1 N1 C13 C19 -56.5(5) . .
Mn N1 C13 C19 -175.1(3) . .
C7 N1 C13 C14 -162.1(3) . .
C1 N1 C13 C14 71.3(4) . .
Mn N1 C13 C14 -47.3(3) . .
C18 N4 C14 C15 3.2(6) . .
Mn N4 C14 C15 -170.8(3) . .
C18 N4 C14 C13 -179.6(4) . .
Mn N4 C14 C13 6.3(4) . .
C19 C13 C14 N4 153.9(4) . .
N1 C13 C14 N4 27.7(4) . .
C19 C13 C14 C15 -29.1(6) . .
N1 C13 C14 C15 -155.3(4) . .
N4 C14 C15 C16 -2.8(7) . .
C13 C14 C15 C16 -179.6(4) . .
C14 C15 C16 C17 -0.6(8) . .
C15 C16 C17 C18 3.3(8) . .
C14 N4 C18 C17 -0.4(7) . .
Mn N4 C18 C17 172.9(4) . .
C16 C17 C18 N4 -2.9(8) . .
C23 N5 C19 C20 -0.3(7) . .
C23 N5 C19 C13 -177.4(4) . .
N1 C13 C19 N5 83.9(5) . .
C14 C13 C19 N5 -39.8(5) . .
N1 C13 C19 C20 -93.3(5) . .
C14 C13 C19 C20 143.0(5) . .
N5 C19 C20 C21 -1.2(9) . .
C13 C19 C20 C21 175.8(6) . .
C19 C20 C21 C22 1.3(11) . .
C20 C21 C22 C23 0.1(11) . .
C19 N5 C23 C22 1.7(7) . .
C21 C22 C23 N5 -1.7(9) . .
O13 S1 C1A F12 -59.3(7) . .
O12 S1 C1A F12 178.2(6) . .
O11 S1 C1A F12 59.6(7) . .
O13 S1 C1A F13 177.8(6) . .
O12 S1 C1A F13 55.3(7) . .
O11 S1 C1A F13 -63.4(7) . .
O13 S1 C1A F11 58.0(6) . .
O12 S1 C1A F11 -64.5(6) . .
O11 S1 C1A F11 176.9(5) . .
O13' S1' C1A' F12' 50(2) . .
O12' S1' C1A' F12' -179.0(13) . .
O11' S1' C1A' F12' -60.3(14) . .
O13' S1' C1A' F13' 174(2) . .
O12' S1' C1A' F13' -55.1(17) . .
O11' S1' C1A' F13' 63.5(16) . .
O13' S1' C1A' F11' -69.1(19) . .
O12' S1' C1A' F11' 61.7(13) . .
O11' S1' C1A' F11' -179.6(12) . .
O22 S2 O21 S2 -135(38) . 2_575
O23 S2 O21 S2 -18(38) . 2_575
O23 S2 O21 S2 162(38) 2_575 2_575
O22 S2 O21 S2 44(38) 2_575 2_575
C2A S2 O21 S2 103(38) . 2_575
C2A S2 O21 S2 -76(38) 2_575 2_575
O21 S2 O21 S2 0(3) 2_575 2_575
S2 S2 O22 O23 74.1(17) 2_575 2_575
O23 S2 O22 O23 154.7(5) . 2_575
O21 S2 O22 O23 -108.0(10) . 2_575
O22 S2 O22 O23 74.1(17) 2_575 2_575
C2A S2 O22 O23 -14.9(11) . 2_575
C2A S2 O22 O23 144.7(11) 2_575 2_575
O21 S2 O22 O23 72.6(7) 2_575 2_575
O23 S2 O22 S2 81(2) . 2_575
O23 S2 O22 S2 -74.1(17) 2_575 2_575
O21 S2 O22 S2 178(2) . 2_575
O22 S2 O22 S2 0.000(8) 2_575 2_575
C2A S2 O22 S2 -89.0(17) . 2_575
C2A S2 O22 S2 70.5(18) 2_575 2_575
O21 S2 O22 S2 -1.5(15) 2_575 2_575
S2 S2 O22 F23 -90.0(19) 2_575 2_575
O23 S2 O22 F23 -9.4(14) . 2_575
O23 S2 O22 F23 -164.1(13) 2_575 2_575
O21 S2 O22 F23 87.9(11) . 2_575
O22 S2 O22 F23 -90.0(19) 2_575 2_575
C2A S2 O22 F23 -179.0(9) . 2_575
C2A S2 O22 F23 -19.4(9) 2_575 2_575
O21 S2 O22 F23 -91.5(10) 2_575 2_575
S2 S2 O22 C2A -70.5(18) 2_575 2_575
O23 S2 O22 C2A 10.0(11) . 2_575
O23 S2 O22 C2A -144.7(11) 2_575 2_575
O21 S2 O22 C2A 107.3(9) . 2_575
O22 S2 O22 C2A -70.5(18) 2_575 2_575
C2A S2 O22 C2A -159.6(4) . 2_575
O21 S2 O22 C2A -72.1(8) 2_575 2_575
O22 S2 O23 S2 -84.5(17) . 2_575
O23 S2 O23 S2 0.000(5) 2_575 2_575
O21 S2 O23 S2 179.1(17) . 2_575
O22 S2 O23 S2 70.0(14) 2_575 2_575
C2A S2 O23 S2 85.1(15) . 2_575
C2A S2 O23 S2 -74.4(15) 2_575 2_575
O21 S2 O23 S2 -0.7(12) 2_575 2_575
S2 S2 O23 O22 -70.0(14) 2_575 2_575
O22 S2 O23 O22 -154.5(5) . 2_575
O23 S2 O23 O22 -70.0(14) 2_575 2_575
O21 S2 O23 O22 109.1(9) . 2_575
C2A S2 O23 O22 15.1(11) . 2_575
C2A S2 O23 O22 -144.4(11) 2_575 2_575
O21 S2 O23 O22 -70.7(7) 2_575 2_575
S2 S2 O23 C2A 74.4(15) 2_575 2_575
O22 S2 O23 C2A -10.2(12) . 2_575
O23 S2 O23 C2A 74.4(15) 2_575 2_575
O21 S2 O23 C2A -106.6(9) . 2_575
O22 S2 O23 C2A 144.4(11) 2_575 2_575
C2A S2 O23 C2A 159.5(4) . 2_575
O21 S2 O23 C2A 73.7(8) 2_575 2_575
S2 S2 O23 F22 88.5(17) 2_575 2_575
O22 S2 O23 F22 4.0(15) . 2_575
O23 S2 O23 F22 88.5(17) 2_575 2_575
O21 S2 O23 F22 -92.4(12) . 2_575
O22 S2 O23 F22 158.5(15) 2_575 2_575
C2A S2 O23 F22 173.7(10) . 2_575
C2A S2 O23 F22 14.2(10) 2_575 2_575
O21 S2 O23 F22 87.9(12) 2_575 2_575
O23 F22 C2A F23 -141.2(16) 2_575 .
O23 F22 C2A F21 106.1(14) 2_575 .
O23 F22 C2A O22 -54(3) 2_575 2_575
O23 F22 C2A S2 4.6(11) 2_575 .
O23 F22 C2A S2 -14.1(10) 2_575 2_575
O22 F23 C2A F22 146.7(17) 2_575 .
O22 F23 C2A F21 -100.4(14) 2_575 .
O22 F23 C2A O23 71(2) 2_575 2_575
O22 F23 C2A S2 3.8(11) 2_575 .
O22 F23 C2A S2 20.5(9) 2_575 2_575
S2 S2 C2A F22 -78(2) 2_575 .
O22 S2 C2A F22 9.9(19) . .
O23 S2 C2A F22 -159.2(14) . .
O23 S2 C2A F22 -5.6(14) 2_575 .
O21 S2 C2A F22 104.5(15) . .
O22 S2 C2A F22 -143.8(18) 2_575 .
C2A S2 C2A F22 -78(2) 2_575 .
O21 S2 C2A F22 -76.4(15) 2_575 .
S2 S2 C2A F23 61(2) 2_575 .
O22 S2 C2A F23 148.9(15) . .
O23 S2 C2A F23 -20(2) . .
O23 S2 C2A F23 133.4(19) 2_575 .
O21 S2 C2A F23 -116.5(16) . .
O22 S2 C2A F23 -4.8(15) 2_575 .
C2A S2 C2A F23 61(2) 2_575 .
O21 S2 C2A F23 62.7(16) 2_575 .
S2 S2 C2A F21 171.9(16) 2_575 .
O22 S2 C2A F21 -99.8(12) . .
O23 S2 C2A F21 91.1(13) . .
O23 S2 C2A F21 -115.3(13) 2_575 .
O21 S2 C2A F21 -5.2(11) . .
O22 S2 C2A F21 106.5(12) 2_575 .
C2A S2 C2A F21 171.9(16) 2_575 .
O21 S2 C2A F21 174.0(10) 2_575 .
S2 S2 C2A O22 65.4(15) 2_575 2_575
O22 S2 C2A O22 153.7(6) . 2_575
O23 S2 C2A O22 -15.4(11) . 2_575
O23 S2 C2A O22 138.2(11) 2_575 2_575
O21 S2 C2A O22 -111.7(9) . 2_575
C2A S2 C2A O22 65.4(15) 2_575 2_575
O21 S2 C2A O22 67.5(8) 2_575 2_575
S2 S2 C2A O23 -72.8(14) 2_575 2_575
O22 S2 C2A O23 15.5(12) . 2_575
O23 S2 C2A O23 -153.6(6) . 2_575
O21 S2 C2A O23 110.1(10) . 2_575
O22 S2 C2A O23 -138.2(11) 2_575 2_575
C2A S2 C2A O23 -72.8(14) 2_575 2_575
O21 S2 C2A O23 -70.7(8) 2_575 2_575
O22 S2 C2A S2 88.3(15) . 2_575
O23 S2 C2A S2 -80.8(16) . 2_575
O23 S2 C2A S2 72.8(14) 2_575 2_575
O21 S2 C2A S2 -177.1(17) . 2_575
O22 S2 C2A S2 -65.4(15) 2_575 2_575
C2A S2 C2A S2 0.000(3) 2_575 2_575
O21 S2 C2A S2 2.1(12) 2_575 2_575
F33 P F31 F33 180.000(4) . 2_575
F31 P F31 F33 24(100) 2_575 2_575
F32 P F31 F33 -86.3(12) . 2_575
F32 P F31 F33 93.7(12) 2_575 2_575
F33 P F33 F31 0(100) 2_575 2_575
F31 P F33 F31 180.000(3) . 2_575
F32 P F33 F31 88.6(16) . 2_575
F32 P F33 F31 -91.4(16) 2_575 2_575
