#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:01:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232989 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348483.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_4348483
loop_
_publ_author_name
'Rice, Derek B.'
'Wijeratne, Gayan B.'
'Burr, Andrew D.'
'Parham, Joshua D.'
'Day, Victor W.'
'Jackson, Timothy A.'
_publ_section_title
;
 Steric and Electronic Influence on Proton-Coupled Electron-Transfer
 Reactivity of a Mononuclear Mn(III)-Hydroxo Complex.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8110
_journal_page_last               8120
_journal_paper_doi               10.1021/acs.inorgchem.6b01217
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C27 H25 F3 Mn N6 O4 S'
_chemical_formula_weight         641.53
_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-2013
_cell_angle_alpha                107.482(4)
_cell_angle_beta                 90.366(4)
_cell_angle_gamma                109.556(4)
_cell_formula_units_Z            4
_cell_length_a                   11.9552(16)
_cell_length_b                   14.164(2)
_cell_length_c                   18.528(3)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.83
_cell_measurement_theta_min      2.52
_cell_volume                     2799.8(7)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24462
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         67.864
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       'Triangular plate'
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9690
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0523
_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)+(0.0750P)²+4.4920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9097
_reflns_number_total             9690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01217_si_002.cif
_cod_data_source_block           '[Mn(II)(dpaq2Me)]_(OTf)'
_cod_original_cell_volume        2799.9(7)
_cod_database_code               4348483
_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   0.339
_shelx_estimated_absorpt_t_max   0.732
_shelxl_version_number           2013-4
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
Mn1A Mn 0.08203(4) 0.48027(3) 0.22326(3) 0.02086(13) Uani 1 1 d . . . . .
Mn1B Mn 0.58591(4) 0.48226(4) 0.26009(3) 0.02299(14) Uani 1 1 d . . . . .
O1A O 0.44285(18) 0.50763(17) 0.21082(12) 0.0282(5) Uani 1 1 d . . . . .
N1A N 0.0217(2) 0.31674(19) 0.13556(14) 0.0245(5) Uani 1 1 d . . . . .
N2A N 0.2426(2) 0.4646(2) 0.17391(14) 0.0239(5) Uani 1 1 d . . . . .
N3A N 0.2312(2) 0.62935(19) 0.30016(14) 0.0233(5) Uani 1 1 d . . . . .
N4A N 0.1330(2) 0.4353(2) 0.32321(15) 0.0251(5) Uani 1 1 d . . . . .
N5A N 0.0938(2) 0.6071(2) 0.16765(14) 0.0258(5) Uani 1 1 d . . . . .
C1A C -0.0874(3) 0.2435(2) 0.12000(19) 0.0295(7) Uani 1 1 d . . . . .
C2A C -0.1159(3) 0.1454(3) 0.0610(2) 0.0382(8) Uani 1 1 d . . . . .
H2A H -0.1948 0.0949 0.0511 0.046 Uiso 1 1 calc R U . . .
C3A C -0.0300(3) 0.1242(3) 0.0190(2) 0.0417(9) Uani 1 1 d . . . . .
H3A H -0.0492 0.0589 -0.0211 0.050 Uiso 1 1 calc R U . . .
C4A C 0.0876(3) 0.1981(3) 0.03420(19) 0.0347(7) Uani 1 1 d . . . . .
C5A C 0.1819(4) 0.1802(3) -0.0068(2) 0.0466(10) Uani 1 1 d . . . . .
H5A H 0.1674 0.1154 -0.0467 0.056 Uiso 1 1 calc R U . . .
C6A C 0.2931(3) 0.2551(3) 0.0107(2) 0.0430(9) Uani 1 1 d . . . . .
H6A H 0.3554 0.2427 -0.0178 0.052 Uiso 1 1 calc R U . . .
C7A C 0.3173(3) 0.3510(3) 0.07061(19) 0.0332(7) Uani 1 1 d . . . . .
H7A H 0.3958 0.4023 0.0817 0.040 Uiso 1 1 calc R U . . .
C8A C 0.2289(3) 0.3719(2) 0.11357(17) 0.0258(6) Uani 1 1 d . . . . .
C9A C 0.1107(3) 0.2946(2) 0.09421(17) 0.0266(6) Uani 1 1 d . . . . .
C10A C 0.3455(3) 0.5233(2) 0.21684(17) 0.0238(6) Uani 1 1 d . . . . .
C11A C 0.3488(3) 0.6249(2) 0.27767(18) 0.0268(6) Uani 1 1 d . . . . .
H11A H 0.3995 0.6349 0.3238 0.032 Uiso 1 1 calc R U . . .
H11B H 0.3880 0.6851 0.2589 0.032 Uiso 1 1 calc R U . . .
C12A C 0.2178(3) 0.6274(2) 0.37868(17) 0.0274(6) Uani 1 1 d . . . . .
H12A H 0.1502 0.6501 0.3965 0.033 Uiso 1 1 calc R U . . .
H12B H 0.2912 0.6783 0.4124 0.033 Uiso 1 1 calc R U . . .
C13A C 0.1957(3) 0.5189(2) 0.38441(17) 0.0264(6) Uani 1 1 d . . . . .
C14A C 0.2301(3) 0.5050(3) 0.45086(19) 0.0332(7) Uani 1 1 d . . . . .
H14A H 0.2764 0.5644 0.4925 0.040 Uiso 1 1 calc R U . . .
C15A C 0.1967(3) 0.4046(3) 0.4564(2) 0.0380(8) Uani 1 1 d . . . . .
H15A H 0.2166 0.3944 0.5025 0.046 Uiso 1 1 calc R U . . .
C16A C 0.1337(3) 0.3187(3) 0.3936(2) 0.0355(7) Uani 1 1 d . . . . .
H16A H 0.1110 0.2485 0.3954 0.043 Uiso 1 1 calc R U . . .
C17A C 0.1047(3) 0.3380(3) 0.32826(19) 0.0295(7) Uani 1 1 d . . . . .
H17A H 0.0626 0.2793 0.2849 0.035 Uiso 1 1 calc R U . . .
C18A C 0.2098(3) 0.7216(2) 0.28960(19) 0.0281(6) Uani 1 1 d . . . . .
H18A H 0.2844 0.7842 0.3072 0.034 Uiso 1 1 calc R U . . .
H18B H 0.1479 0.7369 0.3215 0.034 Uiso 1 1 calc R U . . .
C19A C 0.1701(3) 0.7040(2) 0.20796(19) 0.0281(6) Uani 1 1 d . . . . .
C20A C 0.2026(4) 0.7868(3) 0.1781(2) 0.0435(9) Uani 1 1 d . . . . .
H20A H 0.2593 0.8537 0.2068 0.052 Uiso 1 1 calc R U . . .
C21A C 0.1523(5) 0.7714(3) 0.1067(3) 0.0565(11) Uani 1 1 d . . . . .
H21A H 0.1733 0.8276 0.0856 0.068 Uiso 1 1 calc R U . . .
C22A C 0.0706(4) 0.6732(3) 0.0657(2) 0.0473(9) Uani 1 1 d . . . . .
H22A H 0.0331 0.6610 0.0168 0.057 Uiso 1 1 calc R U . . .
C23A C 0.0452(3) 0.5935(3) 0.09797(19) 0.0325(7) Uani 1 1 d . . . . .
H23A H -0.0095 0.5255 0.0695 0.039 Uiso 1 1 calc R U . . .
C24A C -0.1813(3) 0.2667(3) 0.1682(2) 0.0396(8) Uani 1 1 d . . . . .
H24A H -0.1470 0.3374 0.2060 0.059 Uiso 1 1 calc R U . . .
H24B H -0.2101 0.2139 0.1944 0.059 Uiso 1 1 calc R U . . .
H24C H -0.2481 0.2639 0.1358 0.059 Uiso 1 1 calc R U . . .
O1B O 0.94962(18) 0.52012(17) 0.28556(13) 0.0278(5) Uani 1 1 d . . . . .
N1B N 0.5357(2) 0.32699(19) 0.28505(15) 0.0249(5) Uani 1 1 d . . . . .
N2B N 0.7518(2) 0.4798(2) 0.30659(15) 0.0262(5) Uani 1 1 d . . . . .
N3B N 0.7292(2) 0.6331(2) 0.24878(17) 0.0302(6) Uani 1 1 d . . . . .
N4B N 0.5935(2) 0.6095(2) 0.37161(16) 0.0275(6) Uani 1 1 d . . . . .
N5B N 0.6320(2) 0.4384(2) 0.13777(16) 0.0289(6) Uani 1 1 d . . . . .
C1B C 0.4289(3) 0.2507(3) 0.27078(19) 0.0304(7) Uani 1 1 d . . . . .
C2B C 0.4082(3) 0.1603(3) 0.2936(2) 0.0387(8) Uani 1 1 d . . . . .
H2B H 0.3311 0.1068 0.2825 0.046 Uiso 1 1 calc R U . . .
C3B C 0.4991(3) 0.1498(3) 0.3317(2) 0.0405(8) Uani 1 1 d . . . . .
H3B H 0.4849 0.0893 0.3475 0.049 Uiso 1 1 calc R U . . .
C4B C 0.6131(3) 0.2278(3) 0.3473(2) 0.0337(7) Uani 1 1 d . . . . .
C5B C 0.7117(3) 0.2219(3) 0.3863(2) 0.0420(9) Uani 1 1 d . . . . .
H5B H 0.7018 0.1631 0.4034 0.050 Uiso 1 1 calc R U . . .
C6B C 0.8203(3) 0.3003(3) 0.3993(2) 0.0398(8) Uani 1 1 d . . . . .
H6B H 0.8855 0.2962 0.4263 0.048 Uiso 1 1 calc R U . . .
C7B C 0.8379(3) 0.3875(3) 0.37358(19) 0.0339(7) Uani 1 1 d . . . . .
H7B H 0.9147 0.4412 0.3834 0.041 Uiso 1 1 calc R U . . .
C8B C 0.7449(3) 0.3966(2) 0.33416(18) 0.0269(6) Uani 1 1 d . . . . .
C9B C 0.6292(3) 0.3160(2) 0.32177(17) 0.0266(6) Uani 1 1 d . . . . .
C10B C 0.8516(3) 0.5353(2) 0.28688(17) 0.0247(6) Uani 1 1 d . . . . .
C11B C 0.8489(3) 0.6288(3) 0.2637(2) 0.0321(7) Uani 1 1 d . . . . .
H11C H 0.8964 0.6946 0.3046 0.039 Uiso 1 1 calc R U . . .
H11D H 0.8893 0.6280 0.2172 0.039 Uiso 1 1 calc R U . . .
C12B C 0.7109(3) 0.7250(3) 0.3041(2) 0.0402(9) Uani 1 1 d . . . . .
H12C H 0.6497 0.7429 0.2803 0.048 Uiso 1 1 calc R U . . .
H12D H 0.7864 0.7866 0.3161 0.048 Uiso 1 1 calc R U . . .
C13B C 0.6717(3) 0.7058(3) 0.3771(2) 0.0360(8) Uani 1 1 d . . . . .
C14B C 0.7074(4) 0.7870(3) 0.4467(3) 0.0523(11) Uani 1 1 d . . . . .
H14B H 0.7653 0.8536 0.4499 0.063 Uiso 1 1 calc R U . . .
C15B C 0.6586(4) 0.7704(3) 0.5112(3) 0.0546(11) Uani 1 1 d . . . . .
H15B H 0.6826 0.8253 0.5589 0.065 Uiso 1 1 calc R U . . .
C16B C 0.5750(3) 0.6736(3) 0.5052(2) 0.0427(8) Uani 1 1 d . . . . .
H16B H 0.5372 0.6609 0.5480 0.051 Uiso 1 1 calc R U . . .
C17B C 0.5470(3) 0.5946(3) 0.43487(19) 0.0305(7) Uani 1 1 d . . . . .
H17B H 0.4921 0.5265 0.4313 0.037 Uiso 1 1 calc R U . . .
C18B C 0.7076(3) 0.6302(3) 0.1700(2) 0.0358(8) Uani 1 1 d . . . . .
H18C H 0.7774 0.6825 0.1581 0.043 Uiso 1 1 calc R U . . .
H18D H 0.6369 0.6501 0.1645 0.043 Uiso 1 1 calc R U . . .
C19B C 0.6866(3) 0.5208(3) 0.1139(2) 0.0324(7) Uani 1 1 d . . . . .
C20B C 0.7164(3) 0.5074(3) 0.0403(2) 0.0447(9) Uani 1 1 d . . . . .
H20B H 0.7581 0.5673 0.0254 0.054 Uiso 1 1 calc R U . . .
C21B C 0.6851(3) 0.4067(4) -0.0116(2) 0.0476(9) Uani 1 1 d . . . . .
H21B H 0.7022 0.3964 -0.0628 0.057 Uiso 1 1 calc R U . . .
C22B C 0.6284(3) 0.3212(3) 0.0129(2) 0.0421(8) Uani 1 1 d . . . . .
H22B H 0.6063 0.2509 -0.0211 0.050 Uiso 1 1 calc R U . . .
C23B C 0.6046(3) 0.3403(3) 0.0878(2) 0.0331(7) Uani 1 1 d . . . . .
H23B H 0.5671 0.2815 0.1048 0.040 Uiso 1 1 calc R U . . .
C24B C 0.3290(3) 0.2615(3) 0.2292(2) 0.0397(8) Uani 1 1 d . . . . .
H24D H 0.3577 0.3282 0.2177 0.060 Uiso 1 1 calc R U . . .
H24E H 0.2638 0.2613 0.2611 0.060 Uiso 1 1 calc R U . . .
H24F H 0.2997 0.2023 0.1816 0.060 Uiso 1 1 calc R U . . .
N1S N 0.4895(5) 0.2129(5) 0.8226(4) 0.101(2) Uani 1 1 d . . . . .
C1S C 0.4340(5) 0.1289(5) 0.8114(3) 0.0643(13) Uani 1 1 d . . . . .
C2S C 0.3564(13) 0.0216(6) 0.7966(6) 0.177(6) Uani 1 1 d . . . . .
H2SA H 0.4024 -0.0254 0.7814 0.265 Uiso 1 1 calc R U . . .
H2SB H 0.2930 0.0031 0.7556 0.265 Uiso 1 1 calc R U . . .
H2SC H 0.3206 0.0137 0.8429 0.265 Uiso 1 1 calc R U . . .
N2S N -0.0137(4) 0.7305(3) 0.4475(2) 0.0620(10) Uani 1 1 d . . . . .
C3S C 0.0443(3) 0.8163(3) 0.4670(2) 0.0427(8) Uani 1 1 d . . . . .
C4S C 0.1202(6) 0.9252(5) 0.4921(4) 0.096(2) Uani 1 1 d . . . . .
H4SA H 0.2019 0.9309 0.5064 0.115 Uiso 1 1 calc R U . . .
H4SB H 0.0909 0.9642 0.5363 0.115 Uiso 1 1 calc R U . . .
H4SC H 0.1199 0.9551 0.4508 0.115 Uiso 1 1 calc R U . . .
S1 S 0.53069(15) -0.01016(13) -0.00501(12) 0.0396(4) Uani 0.5 1 d D . P . .
F11 F 0.5183(4) 0.1086(3) 0.1323(3) 0.0546(12) Uani 0.5 1 d D . P . .
F12 F 0.3728(5) 0.0762(4) 0.0492(4) 0.0714(17) Uani 0.5 1 d D . P . .
F13 F 0.3788(5) -0.0448(4) 0.0941(4) 0.0713(17) Uani 0.5 1 d D . P . .
O11 O 0.4382(5) -0.0881(4) -0.0641(4) 0.0570(16) Uani 0.5 1 d D . P . .
O12 O 0.6026(5) -0.0515(4) 0.0305(4) 0.0482(13) Uani 0.5 1 d D . P . .
O13 O 0.5964(5) 0.0853(4) -0.0212(4) 0.0511(14) Uani 0.5 1 d D . P . .
C31 C 0.4461(6) 0.0337(5) 0.0698(5) 0.048(2) Uani 0.5 1 d D . P . .
S2 S -0.0307(4) 0.0236(4) 0.6914(2) 0.0463(10) Uani 0.503(6) 1 d D . P A 1
F21 F -0.1215(7) 0.0105(5) 0.8128(4) 0.0686(19) Uani 0.503(6) 1 d D . P A 1
F22 F 0.0055(8) -0.0690(5) 0.7855(4) 0.078(2) Uani 0.503(6) 1 d D . P A 1
F23 F 0.0634(8) 0.1020(5) 0.8305(4) 0.093(3) Uani 0.503(6) 1 d D . P A 1
O21 O -0.0406(16) 0.1226(8) 0.6997(7) 0.054(3) Uani 0.503(6) 1 d D . P A 1
O22 O 0.0885(6) 0.0212(6) 0.6651(4) 0.067(2) Uani 0.503(6) 1 d D . P A 1
O23 O -0.1264(14) -0.0716(14) 0.6492(10) 0.062(4) Uani 0.503(6) 1 d D . P A 1
C32 C -0.0166(7) 0.0153(6) 0.7836(5) 0.058(3) Uani 0.503(6) 1 d D . P A 1
S2' S -0.0480(6) 0.0202(6) 0.7091(4) 0.099(3) Uani 0.497(6) 1 d D . P A 2
F21' F 0.1595(6) 0.0087(5) 0.6850(4) 0.0720(18) Uani 0.497(6) 1 d D . P A 2
F22' F 0.0635(7) -0.0857(4) 0.7504(5) 0.0716(19) Uani 0.497(6) 1 d D . P A 2
F23' F 0.1436(7) 0.0851(5) 0.8013(3) 0.076(2) Uani 0.497(6) 1 d D . P A 2
O21' O -0.0099(17) 0.1230(10) 0.7025(11) 0.080(6) Uani 0.497(6) 1 d D . P A 2
O22' O -0.0952(14) -0.0632(12) 0.6365(8) 0.058(4) Uani 0.497(6) 1 d D . P A 2
O23' O -0.1200(8) 0.0091(7) 0.7706(6) 0.075(3) Uani 0.497(6) 1 d D . P A 2
C32' C 0.0855(6) 0.0052(5) 0.7374(4) 0.0415(19) Uani 0.497(6) 1 d D . P A 2
S3 S 0.4946(3) -0.0599(2) 0.4413(2) 0.0452(8) Uani 0.5 1 d D . P . .
F31 F 0.5681(13) 0.1359(8) 0.5316(8) 0.074(4) Uani 0.5 1 d D . P . .
F32 F 0.6190(15) 0.0260(15) 0.5740(9) 0.077(5) Uani 0.5 1 d D . P . .
F33 F 0.4393(9) 0.0263(9) 0.5769(6) 0.067(2) Uani 0.5 1 d D . P . .
O31 O 0.4547(12) -0.1588(9) 0.4570(10) 0.057(4) Uani 0.5 1 d D . P . .
O32 O 0.3976(15) -0.0407(15) 0.4068(11) 0.057(4) Uani 0.5 1 d D . P . .
O33 O 0.6045(8) -0.0365(10) 0.4074(6) 0.060(3) Uani 0.5 1 d D . P . .
C33 C 0.5315(13) 0.0360(9) 0.5348(7) 0.057(4) Uani 0.5 1 d D . P . .
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
O1B Mn1A N2A 169.50(9) 1_455 .
O1B Mn1A N1A 115.79(9) 1_455 .
N2A Mn1A N1A 74.50(9) . .
O1B Mn1A N4A 86.61(9) 1_455 .
N2A Mn1A N4A 89.97(9) . .
N1A Mn1A N4A 97.41(9) . .
O1B Mn1A N5A 89.20(9) 1_455 .
N2A Mn1A N5A 88.75(9) . .
N1A Mn1A N5A 111.32(9) . .
N4A Mn1A N5A 149.73(9) . .
O1B Mn1A N3A 92.09(8) 1_455 .
N2A Mn1A N3A 77.42(9) . .
N1A Mn1A N3A 150.76(9) . .
N4A Mn1A N3A 74.46(9) . .
N5A Mn1A N3A 75.75(9) . .
O1A Mn1B N2B 170.36(9) . .
O1A Mn1B N1B 114.94(9) . .
N2B Mn1B N1B 74.59(9) . .
O1A Mn1B N4B 90.94(9) . .
N2B Mn1B N4B 87.33(9) . .
N1B Mn1B N4B 107.02(10) . .
O1A Mn1B N5B 83.66(9) . .
N2B Mn1B N5B 92.95(9) . .
N1B Mn1B N5B 102.85(9) . .
N4B Mn1B N5B 149.05(10) . .
O1A Mn1B N3B 93.97(9) . .
N2B Mn1B N3B 76.40(10) . .
N1B Mn1B N3B 150.55(9) . .
N4B Mn1B N3B 76.42(10) . .
N5B Mn1B N3B 73.61(10) . .
C10A O1A Mn1B 149.1(2) . .
C1A N1A C9A 118.6(3) . .
C1A N1A Mn1A 127.4(2) . .
C9A N1A Mn1A 114.04(19) . .
C10A N2A C8A 122.4(2) . .
C10A N2A Mn1A 116.52(19) . .
C8A N2A Mn1A 117.38(19) . .
C12A N3A C18A 111.1(2) . .
C12A N3A C11A 111.7(2) . .
C18A N3A C11A 111.9(2) . .
C12A N3A Mn1A 105.97(17) . .
C18A N3A Mn1A 107.00(17) . .
C11A N3A Mn1A 108.88(17) . .
C17A N4A C13A 118.4(3) . .
C17A N4A Mn1A 127.3(2) . .
C13A N4A Mn1A 114.3(2) . .
C23A N5A C19A 117.8(3) . .
C23A N5A Mn1A 128.0(2) . .
C19A N5A Mn1A 113.7(2) . .
N1A C1A C2A 122.2(3) . .
N1A C1A C24A 117.8(3) . .
C2A C1A C24A 120.0(3) . .
C3A C2A C1A 119.5(3) . .
C3A C2A H2A 120.2 . .
C1A C2A H2A 120.2 . .
C2A C3A C4A 120.5(3) . .
C2A C3A H3A 119.7 . .
C4A C3A H3A 119.7 . .
C3A C4A C5A 123.4(3) . .
C3A C4A C9A 117.3(3) . .
C5A C4A C9A 119.4(3) . .
C6A C5A C4A 120.3(3) . .
C6A C5A H5A 119.9 . .
C4A C5A H5A 119.9 . .
C5A C6A C7A 120.9(3) . .
C5A C6A H6A 119.5 . .
C7A C6A H6A 119.5 . .
C8A C7A C6A 121.3(3) . .
C8A C7A H7A 119.4 . .
C6A C7A H7A 119.4 . .
C7A C8A N2A 126.2(3) . .
C7A C8A C9A 118.2(3) . .
N2A C8A C9A 115.6(3) . .
N1A C9A C4A 121.8(3) . .
N1A C9A C8A 118.2(3) . .
C4A C9A C8A 120.0(3) . .
O1A C10A N2A 127.2(3) . .
O1A C10A C11A 116.0(3) . .
N2A C10A C11A 116.7(2) . .
N3A C11A C10A 115.9(2) . .
N3A C11A H11A 108.3 . .
C10A C11A H11A 108.3 . .
N3A C11A H11B 108.3 . .
C10A C11A H11B 108.3 . .
H11A C11A H11B 107.4 . .
N3A C12A C13A 112.0(2) . .
N3A C12A H12A 109.2 . .
C13A C12A H12A 109.2 . .
N3A C12A H12B 109.2 . .
C13A C12A H12B 109.2 . .
H12A C12A H12B 107.9 . .
N4A C13A C14A 121.4(3) . .
N4A C13A C12A 116.7(3) . .
C14A C13A C12A 121.7(3) . .
C15A C14A C13A 119.7(3) . .
C15A C14A H14A 120.1 . .
C13A C14A H14A 120.1 . .
C14A C15A C16A 119.0(3) . .
C14A C15A H15A 120.5 . .
C16A C15A H15A 120.5 . .
C17A C16A C15A 118.2(3) . .
C17A C16A H16A 120.9 . .
C15A C16A H16A 120.9 . .
N4A C17A C16A 123.2(3) . .
N4A C17A H17A 118.4 . .
C16A C17A H17A 118.4 . .
N3A C18A C19A 112.6(2) . .
N3A C18A H18A 109.1 . .
C19A C18A H18A 109.1 . .
N3A C18A H18B 109.1 . .
C19A C18A H18B 109.1 . .
H18A C18A H18B 107.8 . .
N5A C19A C20A 121.8(3) . .
N5A C19A C18A 117.0(3) . .
C20A C19A C18A 121.0(3) . .
C21A C20A C19A 119.5(4) . .
C21A C20A H20A 120.3 . .
C19A C20A H20A 120.3 . .
C20A C21A C22A 119.3(4) . .
C20A C21A H21A 120.4 . .
C22A C21A H21A 120.4 . .
C23A C22A C21A 118.1(4) . .
C23A C22A H22A 120.9 . .
C21A C22A H22A 120.9 . .
N5A C23A C22A 123.4(3) . .
N5A C23A H23A 118.3 . .
C22A C23A H23A 118.3 . .
C1A C24A H24A 109.5 . .
C1A C24A H24B 109.5 . .
H24A C24A H24B 109.5 . .
C1A C24A H24C 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
C10B O1B Mn1A 149.4(2) . 1_655
C1B N1B C9B 118.8(3) . .
C1B N1B Mn1B 127.7(2) . .
C9B N1B Mn1B 113.50(19) . .
C10B N2B C8B 122.0(3) . .
C10B N2B Mn1B 117.2(2) . .
C8B N2B Mn1B 117.53(19) . .
C18B N3B C12B 111.6(3) . .
C18B N3B C11B 110.7(3) . .
C12B N3B C11B 112.5(3) . .
C18B N3B Mn1B 105.95(19) . .
C12B N3B Mn1B 107.22(19) . .
C11B N3B Mn1B 108.59(18) . .
C17B N4B C13B 118.0(3) . .
C17B N4B Mn1B 126.9(2) . .
C13B N4B Mn1B 113.8(2) . .
C19B N5B C23B 118.2(3) . .
C19B N5B Mn1B 114.7(2) . .
C23B N5B Mn1B 126.9(2) . .
N1B C1B C2B 121.8(3) . .
N1B C1B C24B 118.6(3) . .
C2B C1B C24B 119.6(3) . .
C3B C2B C1B 120.0(3) . .
C3B C2B H2B 120.0 . .
C1B C2B H2B 120.0 . .
C2B C3B C4B 120.1(3) . .
C2B C3B H3B 119.9 . .
C4B C3B H3B 119.9 . .
C3B C4B C5B 123.2(3) . .
C3B C4B C9B 117.5(3) . .
C5B C4B C9B 119.4(3) . .
C6B C5B C4B 120.2(3) . .
C6B C5B H5B 119.9 . .
C4B C5B H5B 119.9 . .
C5B C6B C7B 121.1(3) . .
C5B C6B H6B 119.5 . .
C7B C6B H6B 119.5 . .
C8B C7B C6B 121.2(3) . .
C8B C7B H7B 119.4 . .
C6B C7B H7B 119.4 . .
C7B C8B N2B 126.1(3) . .
C7B C8B C9B 118.3(3) . .
N2B C8B C9B 115.5(3) . .
N1B C9B C4B 121.8(3) . .
N1B C9B C8B 118.3(3) . .
C4B C9B C8B 119.8(3) . .
O1B C10B N2B 127.2(3) . .
O1B C10B C11B 116.3(3) . .
N2B C10B C11B 116.5(3) . .
N3B C11B C10B 116.2(3) . .
N3B C11B H11C 108.2 . .
C10B C11B H11C 108.2 . .
N3B C11B H11D 108.2 . .
C10B C11B H11D 108.2 . .
H11C C11B H11D 107.4 . .
N3B C12B C13B 113.2(3) . .
N3B C12B H12C 108.9 . .
C13B C12B H12C 108.9 . .
N3B C12B H12D 108.9 . .
C13B C12B H12D 108.9 . .
H12C C12B H12D 107.7 . .
N4B C13B C14B 121.3(4) . .
N4B C13B C12B 117.2(3) . .
C14B C13B C12B 121.3(3) . .
C15B C14B C13B 119.9(4) . .
C15B C14B H14B 120.0 . .
C13B C14B H14B 120.0 . .
C16B C15B C14B 118.9(4) . .
C16B C15B H15B 120.5 . .
C14B C15B H15B 120.5 . .
C15B C16B C17B 118.3(4) . .
C15B C16B H16B 120.8 . .
C17B C16B H16B 120.8 . .
N4B C17B C16B 123.4(3) . .
N4B C17B H17B 118.3 . .
C16B C17B H17B 118.3 . .
N3B C18B C19B 111.3(3) . .
N3B C18B H18C 109.4 . .
C19B C18B H18C 109.4 . .
N3B C18B H18D 109.4 . .
C19B C18B H18D 109.4 . .
H18C C18B H18D 108.0 . .
N5B C19B C20B 121.8(3) . .
N5B C19B C18B 116.7(3) . .
C20B C19B C18B 121.4(3) . .
C21B C20B C19B 119.9(4) . .
C21B C20B H20B 120.1 . .
C19B C20B H20B 120.1 . .
C20B C21B C22B 118.5(4) . .
C20B C21B H21B 120.8 . .
C22B C21B H21B 120.8 . .
C23B C22B C21B 118.6(4) . .
C23B C22B H22B 120.7 . .
C21B C22B H22B 120.7 . .
N5B C23B C22B 123.0(3) . .
N5B C23B H23B 118.5 . .
C22B C23B H23B 118.5 . .
C1B C24B H24D 109.5 . .
C1B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C1B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
N1S C1S C2S 176.9(8) . .
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 . .
N2S C3S C4S 178.8(6) . .
C3S C4S H4SA 109.5 . .
C3S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
S1 S1 C31 119.1(5) 2_655 2_655
S1 S1 O13 91.7(3) 2_655 .
C31 S1 O13 71.4(4) 2_655 .
S1 S1 O12 137.2(4) 2_655 .
C31 S1 O12 101.5(4) 2_655 .
O13 S1 O12 114.8(3) . .
S1 S1 O11 77.3(3) 2_655 .
C31 S1 O11 61.1(4) 2_655 .
O13 S1 O11 115.5(4) . .
O12 S1 O11 115.3(3) . .
S1 S1 O11 68.4(3) 2_655 2_655
C31 S1 O11 137.9(4) 2_655 2_655
O13 S1 O11 66.9(4) . 2_655
O12 S1 O11 91.0(3) . 2_655
O11 S1 O11 145.65(18) . 2_655
S1 S1 O13 57.4(3) 2_655 2_655
C31 S1 O13 121.2(4) 2_655 2_655
O13 S1 O13 149.16(16) . 2_655
O12 S1 O13 91.3(3) . 2_655
O11 S1 O13 61.6(3) . 2_655
O11 S1 O13 98.2(3) 2_655 2_655
S1 S1 F12 163.6(4) 2_655 2_655
C31 S1 F12 48.5(4) 2_655 2_655
O13 S1 F12 93.1(3) . 2_655
O12 S1 F12 53.0(3) . 2_655
O11 S1 F12 86.5(3) . 2_655
O11 S1 F12 127.8(3) 2_655 2_655
O13 S1 F12 116.5(3) 2_655 2_655
S1 S1 C31 35.8(3) 2_655 .
C31 S1 C31 154.9(2) 2_655 .
O13 S1 C31 103.2(3) . .
O12 S1 C31 102.9(4) . .
O11 S1 C31 102.5(4) . .
O11 S1 C31 47.5(3) 2_655 .
O13 S1 C31 52.5(3) 2_655 .
F12 S1 C31 155.4(3) 2_655 .
S1 S1 O12 26.9(3) 2_655 2_655
C31 S1 O12 93.7(4) 2_655 2_655
O13 S1 O12 74.5(3) . 2_655
O12 S1 O12 164.06(16) . 2_655
O11 S1 O12 68.1(3) . 2_655
O11 S1 O12 80.7(3) 2_655 2_655
O13 S1 O12 76.5(2) 2_655 2_655
F12 S1 O12 142.0(3) 2_655 2_655
C31 S1 O12 61.6(3) . 2_655
O11 F11 C31 60.2(4) 2_655 .
C31 F12 O12 94.5(5) . 2_655
C31 F12 S1 42.8(4) . 2_655
O12 F12 S1 51.7(3) 2_655 2_655
C31 F13 O13 69.9(5) . 2_655
F11 O11 C31 60.0(5) 2_655 2_655
F11 O11 S1 110.8(5) 2_655 .
C31 O11 S1 50.9(4) 2_655 .
F11 O11 S1 132.8(5) 2_655 2_655
C31 O11 S1 77.5(4) 2_655 2_655
S1 O11 S1 34.35(18) . 2_655
F11 O11 O13 164.3(6) 2_655 2_655
C31 O11 O13 116.8(6) 2_655 2_655
S1 O11 O13 67.2(3) . 2_655
S1 O11 O13 54.4(3) 2_655 2_655
S1 O12 F12 75.3(3) . 2_655
S1 O12 S1 15.94(16) . 2_655
F12 O12 S1 90.5(3) 2_655 2_655
F13 O13 S1 101.1(4) 2_655 .
F13 O13 C31 53.9(4) 2_655 2_655
S1 O13 C31 47.3(3) . 2_655
F13 O13 O11 158.2(5) 2_655 2_655
S1 O13 O11 58.8(3) . 2_655
C31 O13 O11 105.9(5) 2_655 2_655
F13 O13 S1 116.3(4) 2_655 2_655
S1 O13 S1 30.84(16) . 2_655
C31 O13 S1 66.9(3) 2_655 2_655
O11 O13 S1 51.2(3) 2_655 2_655
S1 C31 F12 88.7(6) 2_655 .
S1 C31 F13 117.4(6) 2_655 .
F12 C31 F13 106.7(6) . .
S1 C31 F11 127.7(6) 2_655 .
F12 C31 F11 106.1(6) . .
F13 C31 F11 106.0(7) . .
S1 C31 O11 68.0(5) 2_655 2_655
F12 C31 O11 111.0(6) . 2_655
F13 C31 O11 142.1(7) . 2_655
F11 C31 O11 59.8(4) . 2_655
S1 C31 O13 61.3(4) 2_655 2_655
F12 C31 O13 108.5(6) . 2_655
F13 C31 O13 56.2(4) . 2_655
F11 C31 O13 144.5(6) . 2_655
O11 C31 O13 113.1(6) 2_655 2_655
S1 C31 S1 25.1(2) 2_655 .
F12 C31 S1 113.1(6) . .
F13 C31 S1 112.6(5) . .
F11 C31 S1 111.9(5) . .
O11 C31 S1 55.0(4) 2_655 .
O13 C31 S1 60.6(3) 2_655 .
O21 S2 O23 119.6(12) . .
O21 S2 O22 110.7(8) . .
O23 S2 O22 110.9(9) . .
O21 S2 C32 106.9(6) . .
O23 S2 C32 105.2(9) . .
O22 S2 C32 101.8(5) . .
F22 C32 F23 110.6(7) . .
F22 C32 F21 107.3(8) . .
F23 C32 F21 104.6(8) . .
F22 C32 S2 113.8(7) . .
F23 C32 S2 111.7(6) . .
F21 C32 S2 108.2(6) . .
O21' S2' O23' 113.8(10) . .
O21' S2' O22' 113.2(11) . .
O23' S2' O22' 115.1(9) . .
O21' S2' C32' 104.5(9) . .
O23' S2' C32' 104.2(7) . .
O22' S2' C32' 104.6(9) . .
F21' C32' F22' 107.6(7) . .
F21' C32' F23' 106.8(7) . .
F22' C32' F23' 109.1(6) . .
F21' C32' S2' 111.6(6) . .
F22' C32' S2' 111.7(6) . .
F23' C32' S2' 109.9(6) . .
C33 S3 F33 123.0(18) 2_656 2_656
C33 S3 F31 78.9(15) 2_656 2_656
F33 S3 F31 151.8(9) 2_656 2_656
C33 S3 O33 138.7(15) 2_656 .
F33 S3 O33 17.3(10) 2_656 .
F31 S3 O33 135.3(8) 2_656 .
C33 S3 O31 98.2(16) 2_656 .
F33 S3 O31 132.8(9) 2_656 .
F31 S3 O31 20.0(9) 2_656 .
O33 S3 O31 115.8(8) . .
C33 S3 O32 66.7(19) 2_656 .
F33 S3 O32 104.9(12) 2_656 .
F31 S3 O32 100.1(11) 2_656 .
O33 S3 O32 115.6(9) . .
O31 S3 O32 112.5(9) . .
C33 S3 F32 51.7(15) 2_656 2_656
F33 S3 F32 112.8(10) 2_656 2_656
F31 S3 F32 94.5(9) 2_656 2_656
O33 S3 F32 126.3(9) . 2_656
O31 S3 F32 110.6(10) . 2_656
O32 S3 F32 15.1(13) . 2_656
C33 S3 C33 42.5(19) 2_656 .
F33 S3 C33 94.9(7) 2_656 .
F31 S3 C33 91.5(8) 2_656 .
O33 S3 C33 104.2(6) . .
O31 S3 C33 102.8(8) . .
O32 S3 C33 103.9(8) . .
F32 S3 C33 90.2(9) 2_656 .
C33 S3 S3 31.9(14) 2_656 2_656
F33 S3 S3 102.4(7) 2_656 2_656
F31 S3 S3 88.1(6) 2_656 2_656
O33 S3 S3 113.3(5) . 2_656
O31 S3 S3 102.2(7) . 2_656
O32 S3 S3 94.6(8) . 2_656
F32 S3 S3 80.4(6) 2_656 2_656
C33 S3 S3 10.6(5) . 2_656
O31 F31 S3 93(3) 2_656 2_656
O31 F31 C33 119(3) 2_656 .
S3 F31 C33 26.9(5) 2_656 .
O32 F32 C33 81(3) 2_656 .
O32 F32 S3 59(3) 2_656 2_656
C33 F32 S3 21.4(5) . 2_656
O33 F33 S3 138(3) 2_656 2_656
O33 F33 C33 158(3) 2_656 .
S3 F33 C33 22.8(6) 2_656 .
F31 O31 S3 67(2) 2_656 .
F31 O31 C33 46(2) 2_656 2_656
S3 O31 C33 22.0(5) . 2_656
F32 O32 C33 80(3) 2_656 2_656
F32 O32 S3 105(4) 2_656 .
C33 O32 S3 25.3(5) 2_656 .
F33 O33 S3 24.8(16) 2_656 .
S3 C33 F32 106.9(18) 2_656 .
S3 C33 O32 88.0(18) 2_656 2_656
F32 C33 O32 18.9(14) . 2_656
S3 C33 F33 34.1(13) 2_656 .
F32 C33 F33 106.3(12) . .
O32 C33 F33 90.1(13) 2_656 .
S3 C33 F31 74.3(15) 2_656 .
F32 C33 F31 108.5(13) . .
O32 C33 F31 105.1(14) 2_656 .
F33 C33 F31 106.6(11) . .
S3 C33 C33 120(2) 2_656 2_656
F32 C33 C33 125.1(16) . 2_656
O32 C33 C33 139.4(16) 2_656 2_656
F33 C33 C33 98.2(14) . 2_656
F31 C33 C33 110.3(16) . 2_656
S3 C33 O31 59.8(13) 2_656 2_656
F32 C33 O31 115.2(13) . 2_656
O32 C33 O31 107.0(12) 2_656 2_656
F33 C33 O31 91.5(10) . 2_656
F31 C33 O31 15.1(10) . 2_656
C33 C33 O31 112.4(16) 2_656 2_656
S3 C33 S3 137.5(19) 2_656 .
F32 C33 S3 110.3(11) . .
O32 C33 S3 127.2(11) 2_656 .
F33 C33 S3 113.5(9) . .
F31 C33 S3 111.4(9) . .
C33 C33 S3 17.5(7) 2_656 .
O31 C33 S3 118.2(10) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A O1B 2.094(2) 1_455
Mn1A N2A 2.181(2) .
Mn1A N1A 2.265(2) .
Mn1A N4A 2.272(3) .
Mn1A N5A 2.292(3) .
Mn1A N3A 2.304(2) .
Mn1B O1A 2.116(2) .
Mn1B N2B 2.173(3) .
Mn1B N1B 2.268(3) .
Mn1B N4B 2.275(3) .
Mn1B N5B 2.286(3) .
Mn1B N3B 2.316(3) .
O1A C10A 1.255(4) .
N1A C1A 1.331(4) .
N1A C9A 1.381(4) .
N2A C10A 1.320(4) .
N2A C8A 1.404(4) .
N3A C12A 1.472(4) .
N3A C18A 1.478(4) .
N3A C11A 1.486(4) .
N4A C17A 1.337(4) .
N4A C13A 1.355(4) .
N5A C23A 1.345(4) .
N5A C19A 1.346(4) .
C1A C2A 1.416(5) .
C1A C24A 1.499(5) .
C2A C3A 1.351(6) .
C2A H2A 0.9500 .
C3A C4A 1.409(5) .
C3A H3A 0.9500 .
C4A C5A 1.413(5) .
C4A C9A 1.418(4) .
C5A C6A 1.357(6) .
C5A H5A 0.9500 .
C6A C7A 1.410(5) .
C6A H6A 0.9500 .
C7A C8A 1.384(4) .
C7A H7A 0.9500 .
C8A C9A 1.431(4) .
C10A C11A 1.526(4) .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C12A C13A 1.507(4) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.384(5) .
C14A C15A 1.379(5) .
C14A H14A 0.9500 .
C15A C16A 1.388(5) .
C15A H15A 0.9500 .
C16A C17A 1.386(5) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C18A C19A 1.504(5) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C19A C20A 1.385(5) .
C20A C21A 1.376(6) .
C20A H20A 0.9500 .
C21A C22A 1.382(6) .
C21A H21A 0.9500 .
C22A C23A 1.378(5) .
C22A H22A 0.9500 .
C23A H23A 0.9500 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
O1B C10B 1.259(4) .
O1B Mn1A 2.094(2) 1_655
N1B C1B 1.329(4) .
N1B C9B 1.381(4) .
N2B C10B 1.314(4) .
N2B C8B 1.397(4) .
N3B C18B 1.467(5) .
N3B C12B 1.479(4) .
N3B C11B 1.480(4) .
N4B C17B 1.344(4) .
N4B C13B 1.345(4) .
N5B C19B 1.338(4) .
N5B C23B 1.347(4) .
C1B C2B 1.412(5) .
C1B C24B 1.492(5) .
C2B C3B 1.364(5) .
C2B H2B 0.9500 .
C3B C4B 1.399(5) .
C3B H3B 0.9500 .
C4B C5B 1.417(5) .
C4B C9B 1.420(5) .
C5B C6B 1.359(5) .
C5B H5B 0.9500 .
C6B C7B 1.407(5) .
C6B H6B 0.9500 .
C7B C8B 1.388(4) .
C7B H7B 0.9500 .
C8B C9B 1.433(4) .
C10B C11B 1.518(4) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.506(6) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.393(5) .
C14B C15B 1.381(7) .
C14B H14B 0.9500 .
C15B C16B 1.372(6) .
C15B H15B 0.9500 .
C16B C17B 1.388(5) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C18B C19B 1.520(5) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19B C20B 1.386(5) .
C20B C21B 1.383(6) .
C20B H20B 0.9500 .
C21B C22B 1.383(6) .
C21B H21B 0.9500 .
C22B C23B 1.383(5) .
C22B H22B 0.9500 .
C23B H23B 0.9500 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
N1S C1S 1.105(7) .
C1S C2S 1.431(10) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N2S C3S 1.121(5) .
C3S C4S 1.431(7) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
S1 S1 0.876(3) 2_655
S1 C31 1.207(9) 2_655
S1 O13 1.439(5) .
S1 O12 1.440(5) .
S1 O11 1.443(6) .
S1 O11 1.514(6) 2_655
S1 O13 1.707(6) 2_655
S1 F12 1.775(5) 2_655
S1 C31 1.803(8) .
S1 O12 2.166(5) 2_655
F11 O11 1.357(8) 2_655
F11 C31 1.359(9) .
F12 C31 1.329(8) .
F12 O12 1.467(9) 2_655
F12 S1 1.775(5) 2_655
F13 C31 1.338(8) .
F13 O13 1.377(8) 2_655
O11 F11 1.357(8) 2_655
O11 C31 1.362(9) 2_655
O11 S1 1.514(6) 2_655
O11 O13 1.628(9) 2_655
O12 F12 1.467(9) 2_655
O12 S1 2.166(5) 2_655
O13 F13 1.376(8) 2_655
O13 C31 1.556(8) 2_655
O13 O11 1.628(9) 2_655
O13 S1 1.707(6) 2_655
C31 S1 1.207(9) 2_655
C31 O11 1.362(9) 2_655
C31 O13 1.556(8) 2_655
S2 O21 1.410(9) .
S2 O23 1.436(11) .
S2 O22 1.516(9) .
S2 C32 1.757(8) .
F21 C32 1.358(10) .
F22 C32 1.317(9) .
F23 C32 1.319(9) .
S2' O21' 1.416(11) .
S2' O23' 1.448(11) .
S2' O22' 1.453(12) .
S2' C32' 1.776(9) .
F21' C32' 1.320(8) .
F22' C32' 1.320(8) .
F23' C32' 1.350(8) .
S3 C33 0.624(11) 2_656
S3 F33 0.902(11) 2_656
S3 F31 1.328(12) 2_656
S3 O33 1.440(8) .
S3 O31 1.440(11) .
S3 O32 1.460(11) .
S3 F32 1.633(15) 2_656
S3 C33 1.794(11) .
S3 S3 2.293(7) 2_656
F31 O31 0.49(2) 2_656
F31 S3 1.328(12) 2_656
F31 C33 1.354(13) .
F32 O32 0.44(3) 2_656
F32 C33 1.339(13) .
F32 S3 1.633(15) 2_656
F33 O33 0.638(10) 2_656
F33 S3 0.902(11) 2_656
F33 C33 1.348(12) .
O31 F31 0.49(2) 2_656
O31 C33 1.650(18) 2_656
O32 F32 0.44(3) 2_656
O32 C33 1.34(2) 2_656
O33 F33 0.638(10) 2_656
C33 S3 0.624(11) 2_656
C33 O32 1.34(2) 2_656
C33 C33 1.40(2) 2_656
C33 O31 1.650(18) 2_656
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
C2A H2A O12 0.95 2.54 3.489(6) 174.1 1_455
C7A H7A O1A 0.95 2.35 2.860(4) 112.9 .
C11A H11A N4B 0.99 2.65 3.496(4) 143.7 .
C11A H11B N1S 0.99 2.54 3.479(6) 159.0 2_666
C12A H12A N2S 0.99 2.63 3.612(5) 174.1 .
C12A H12B F31 0.99 2.49 3.377(13) 148.9 2_666
C12A H12B O31 0.99 2.38 3.296(13) 154.4 1_565
C16A H16A O23 0.95 2.46 3.32(2) 149.9 2_556
C16A H16A O22' 0.95 2.45 3.359(18) 160.0 2_556
C17A H17A F22' 0.95 2.52 3.310(7) 140.4 2_556
C18A H18A O32 0.99 2.52 3.403(19) 148.1 1_565
C24A H24A O1B 0.98 2.43 3.401(4) 172.3 1_455
C2B H2B O23' 0.95 2.50 3.427(10) 164.7 2_556
C7B H7B O1B 0.95 2.37 2.857(4) 111.3 .
C11B H11C N2S 0.99 2.69 3.430(6) 132.1 1_655
C11B H11C O21 0.99 2.61 3.355(13) 132.0 2_666
C11B H11C O21' 0.99 2.53 3.254(13) 130.0 2_666
C11B H11D N5A 0.99 2.69 3.489(4) 137.5 1_655
C12B H12D O22 0.99 2.54 3.461(8) 154.2 2_666
C22B H22B O13 0.95 2.31 3.095(7) 139.9 .
C23B H23B F11 0.95 2.53 3.448(6) 162.6 .
C23B H23B O11 0.95 2.59 3.323(7) 134.1 2_655
C24B H24D O1A 0.98 2.44 3.415(4) 170.7 .
C2S H2SA F11 0.98 2.59 3.265(13) 126.2 2_656
C2S H2SB F21' 0.98 2.09 3.046(16) 163.1 .
C2S H2SB F22' 0.98 2.60 3.305(16) 129.4 .
C2S H2SB F23' 0.98 2.46 2.962(16) 111.1 .
C2S H2SC O12 0.98 2.35 3.116(12) 134.4 2_656
C4S H4SA F32 0.98 2.62 3.29(2) 125.2 2_666
C4S H4SA O33 0.98 2.52 3.386(12) 147.4 2_666
C4S H4SB O22 0.98 2.28 3.165(10) 149.3 1_565
C4S H4SC S2 0.98 2.97 3.897(7) 157.9 2_566
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
C9A N1A C1A C2A -2.1(5) . .
Mn1A N1A C1A C2A 176.9(2) . .
C9A N1A C1A C24A 176.8(3) . .
Mn1A N1A C1A C24A -4.2(4) . .
N1A C1A C2A C3A 0.4(5) . .
C24A C1A C2A C3A -178.5(3) . .
C1A C2A C3A C4A 1.0(6) . .
C2A C3A C4A C5A 179.0(4) . .
C2A C3A C4A C9A -0.6(5) . .
C3A C4A C5A C6A 179.7(4) . .
C9A C4A C5A C6A -0.6(6) . .
C4A C5A C6A C7A 1.1(6) . .
C5A C6A C7A C8A 0.1(6) . .
C6A C7A C8A N2A -179.5(3) . .
C6A C7A C8A C9A -1.8(5) . .
C10A N2A C8A C7A -28.3(5) . .
Mn1A N2A C8A C7A 174.1(3) . .
C10A N2A C8A C9A 153.9(3) . .
Mn1A N2A C8A C9A -3.7(3) . .
C1A N1A C9A C4A 2.4(4) . .
Mn1A N1A C9A C4A -176.7(2) . .
C1A N1A C9A C8A -177.3(3) . .
Mn1A N1A C9A C8A 3.6(3) . .
C3A C4A C9A N1A -1.1(5) . .
C5A C4A C9A N1A 179.3(3) . .
C3A C4A C9A C8A 178.6(3) . .
C5A C4A C9A C8A -1.0(5) . .
C7A C8A C9A N1A -178.1(3) . .
N2A C8A C9A N1A -0.1(4) . .
C7A C8A C9A C4A 2.2(4) . .
N2A C8A C9A C4A -179.8(3) . .
Mn1B O1A C10A N2A -121.5(4) . .
Mn1B O1A C10A C11A 62.3(5) . .
C8A N2A C10A O1A 0.7(5) . .
Mn1A N2A C10A O1A 158.5(3) . .
C8A N2A C10A C11A 176.9(3) . .
Mn1A N2A C10A C11A -25.3(3) . .
C12A N3A C11A C10A 111.5(3) . .
C18A N3A C11A C10A -123.2(3) . .
Mn1A N3A C11A C10A -5.1(3) . .
O1A C10A C11A N3A -163.2(3) . .
N2A C10A C11A N3A 20.2(4) . .
C18A N3A C12A C13A 159.9(2) . .
C11A N3A C12A C13A -74.4(3) . .
Mn1A N3A C12A C13A 44.0(3) . .
C17A N4A C13A C14A 0.0(4) . .
Mn1A N4A C13A C14A 177.8(2) . .
C17A N4A C13A C12A -175.5(3) . .
Mn1A N4A C13A C12A 2.3(3) . .
N3A C12A C13A N4A -32.7(4) . .
N3A C12A C13A C14A 151.8(3) . .
N4A C13A C14A C15A -2.3(5) . .
C12A C13A C14A C15A 173.0(3) . .
C13A C14A C15A C16A 2.9(5) . .
C14A C15A C16A C17A -1.4(5) . .
C13A N4A C17A C16A 1.6(4) . .
Mn1A N4A C17A C16A -175.9(2) . .
C15A C16A C17A N4A -0.9(5) . .
C12A N3A C18A C19A -155.2(2) . .
C11A N3A C18A C19A 79.2(3) . .
Mn1A N3A C18A C19A -39.9(3) . .
C23A N5A C19A C20A -2.9(4) . .
Mn1A N5A C19A C20A 170.0(3) . .
C23A N5A C19A C18A 171.5(3) . .
Mn1A N5A C19A C18A -15.5(3) . .
N3A C18A C19A N5A 39.0(4) . .
N3A C18A C19A C20A -146.5(3) . .
N5A C19A C20A C21A 2.8(6) . .
C18A C19A C20A C21A -171.5(4) . .
C19A C20A C21A C22A -0.4(7) . .
C20A C21A C22A C23A -1.6(7) . .
C19A N5A C23A C22A 0.8(5) . .
Mn1A N5A C23A C22A -171.0(3) . .
C21A C22A C23A N5A 1.4(6) . .
C9B N1B C1B C2B 1.4(5) . .
Mn1B N1B C1B C2B -176.0(2) . .
C9B N1B C1B C24B -178.4(3) . .
Mn1B N1B C1B C24B 4.1(4) . .
N1B C1B C2B C3B 0.2(5) . .
C24B C1B C2B C3B -180.0(3) . .
C1B C2B C3B C4B -0.7(6) . .
C2B C3B C4B C5B -179.8(4) . .
C2B C3B C4B C9B -0.4(5) . .
C3B C4B C5B C6B 179.6(4) . .
C9B C4B C5B C6B 0.3(5) . .
C4B C5B C6B C7B -1.0(6) . .
C5B C6B C7B C8B 0.1(5) . .
C6B C7B C8B N2B 179.4(3) . .
C6B C7B C8B C9B 1.5(5) . .
C10B N2B C8B C7B 28.6(5) . .
Mn1B N2B C8B C7B -172.2(3) . .
C10B N2B C8B C9B -153.4(3) . .
Mn1B N2B C8B C9B 5.8(3) . .
C1B N1B C9B C4B -2.7(4) . .
Mn1B N1B C9B C4B 175.2(2) . .
C1B N1B C9B C8B 177.5(3) . .
Mn1B N1B C9B C8B -4.6(3) . .
C3B C4B C9B N1B 2.1(5) . .
C5B C4B C9B N1B -178.5(3) . .
C3B C4B C9B C8B -178.0(3) . .
C5B C4B C9B C8B 1.3(5) . .
C7B C8B C9B N1B 177.6(3) . .
N2B C8B C9B N1B -0.5(4) . .
C7B C8B C9B C4B -2.2(4) . .
N2B C8B C9B C4B 179.7(3) . .
Mn1A O1B C10B N2B 114.7(4) 1_655 .
Mn1A O1B C10B C11B -65.8(5) 1_655 .
C8B N2B C10B O1B 4.1(5) . .
Mn1B N2B C10B O1B -155.2(2) . .
C8B N2B C10B C11B -175.4(3) . .
Mn1B N2B C10B C11B 25.3(3) . .
C18B N3B C11B C10B -119.5(3) . .
C12B N3B C11B C10B 114.9(3) . .
Mn1B N3B C11B C10B -3.6(3) . .
O1B C10B C11B N3B 167.0(3) . .
N2B C10B C11B N3B -13.5(4) . .
C18B N3B C12B C13B 151.4(3) . .
C11B N3B C12B C13B -83.5(3) . .
Mn1B N3B C12B C13B 35.8(3) . .
C17B N4B C13B C14B 2.5(5) . .
Mn1B N4B C13B C14B -165.6(3) . .
C17B N4B C13B C12B -172.5(3) . .
Mn1B N4B C13B C12B 19.5(4) . .
N3B C12B C13B N4B -39.0(4) . .
N3B C12B C13B C14B 146.0(3) . .
N4B C13B C14B C15B -2.7(6) . .
C12B C13B C14B C15B 172.1(4) . .
C13B C14B C15B C16B -0.1(7) . .
C14B C15B C16B C17B 2.9(6) . .
C13B N4B C17B C16B 0.4(5) . .
Mn1B N4B C17B C16B 166.7(2) . .
C15B C16B C17B N4B -3.1(5) . .
C12B N3B C18B C19B -161.5(3) . .
C11B N3B C18B C19B 72.4(3) . .
Mn1B N3B C18B C19B -45.2(3) . .
C23B N5B C19B C20B -0.8(5) . .
Mn1B N5B C19B C20B -177.5(3) . .
C23B N5B C19B C18B 175.4(3) . .
Mn1B N5B C19B C18B -1.3(3) . .
N3B C18B C19B N5B 32.8(4) . .
N3B C18B C19B C20B -150.9(3) . .
N5B C19B C20B C21B 2.6(5) . .
C18B C19B C20B C21B -173.5(3) . .
C19B C20B C21B C22B -2.4(5) . .
C20B C21B C22B C23B 0.5(5) . .
C19B N5B C23B C22B -1.2(5) . .
Mn1B N5B C23B C22B 175.1(2) . .
C21B C22B C23B N5B 1.3(5) . .
S1 S1 O11 F11 137.2(5) 2_655 2_655
C31 S1 O11 F11 3.2(5) 2_655 2_655
O13 S1 O11 F11 51.4(6) . 2_655
O12 S1 O11 F11 -86.3(5) . 2_655
O11 S1 O11 F11 137.2(5) 2_655 2_655
O13 S1 O11 F11 -163.2(6) 2_655 2_655
F12 S1 O11 F11 -40.3(5) 2_655 2_655
C31 S1 O11 F11 162.8(5) . 2_655
O12 S1 O11 F11 110.7(5) 2_655 2_655
S1 S1 O11 C31 134.0(5) 2_655 2_655
O13 S1 O11 C31 48.2(5) . 2_655
O12 S1 O11 C31 -89.5(5) . 2_655
O11 S1 O11 C31 134.0(5) 2_655 2_655
O13 S1 O11 C31 -166.4(5) 2_655 2_655
F12 S1 O11 C31 -43.5(4) 2_655 2_655
C31 S1 O11 C31 159.6(2) . 2_655
O12 S1 O11 C31 107.5(5) 2_655 2_655
C31 S1 O11 S1 -134.0(5) 2_655 2_655
O13 S1 O11 S1 -85.8(4) . 2_655
O12 S1 O11 S1 136.5(5) . 2_655
O11 S1 O11 S1 -0.004(0) 2_655 2_655
O13 S1 O11 S1 59.6(3) 2_655 2_655
F12 S1 O11 S1 -177.5(4) 2_655 2_655
C31 S1 O11 S1 25.6(3) . 2_655
O12 S1 O11 S1 -26.5(3) 2_655 2_655
S1 S1 O11 O13 -59.6(3) 2_655 2_655
C31 S1 O11 O13 166.4(5) 2_655 2_655
O13 S1 O11 O13 -145.4(2) . 2_655
O12 S1 O11 O13 76.9(4) . 2_655
O11 S1 O11 O13 -59.6(3) 2_655 2_655
F12 S1 O11 O13 122.8(3) 2_655 2_655
C31 S1 O11 O13 -34.1(4) . 2_655
O12 S1 O11 O13 -86.1(3) 2_655 2_655
S1 S1 O12 F12 162.6(5) 2_655 2_655
C31 S1 O12 F12 0.6(4) 2_655 2_655
O13 S1 O12 F12 -74.1(4) . 2_655
O11 S1 O12 F12 63.9(5) . 2_655
O11 S1 O12 F12 -139.0(4) 2_655 2_655
O13 S1 O12 F12 122.9(4) 2_655 2_655
C31 S1 O12 F12 174.6(3) . 2_655
O12 S1 O12 F12 162.6(5) 2_655 2_655
C31 S1 O12 S1 -162.0(6) 2_655 2_655
O13 S1 O12 S1 123.3(6) . 2_655
O11 S1 O12 S1 -98.7(6) . 2_655
O11 S1 O12 S1 58.4(5) 2_655 2_655
O13 S1 O12 S1 -39.8(5) 2_655 2_655
F12 S1 O12 S1 -162.6(5) 2_655 2_655
C31 S1 O12 S1 12.0(4) . 2_655
O12 S1 O12 S1 0.005(2) 2_655 2_655
S1 S1 O13 F13 -123.6(5) 2_655 2_655
C31 S1 O13 F13 -3.3(5) 2_655 2_655
O12 S1 O13 F13 91.0(5) . 2_655
O11 S1 O13 F13 -46.9(6) . 2_655
O11 S1 O13 F13 170.9(5) 2_655 2_655
O13 S1 O13 F13 -123.6(5) 2_655 2_655
F12 S1 O13 F13 40.7(5) 2_655 2_655
C31 S1 O13 F13 -157.8(4) . 2_655
O12 S1 O13 F13 -102.8(4) 2_655 2_655
S1 S1 O13 C31 -120.3(5) 2_655 2_655
O12 S1 O13 C31 94.4(5) . 2_655
O11 S1 O13 C31 -43.5(5) . 2_655
O11 S1 O13 C31 174.2(5) 2_655 2_655
O13 S1 O13 C31 -120.2(5) 2_655 2_655
F12 S1 O13 C31 44.1(4) 2_655 2_655
C31 S1 O13 C31 -154.5(2) . 2_655
O12 S1 O13 C31 -99.4(4) 2_655 2_655
S1 S1 O13 O11 65.5(4) 2_655 2_655
C31 S1 O13 O11 -174.2(5) 2_655 2_655
O12 S1 O13 O11 -79.8(4) . 2_655
O11 S1 O13 O11 142.3(2) . 2_655
O13 S1 O13 O11 65.5(4) 2_655 2_655
F12 S1 O13 O11 -130.2(3) 2_655 2_655
C31 S1 O13 O11 31.3(4) . 2_655
O12 S1 O13 O11 86.4(3) 2_655 2_655
C31 S1 O13 S1 120.3(5) 2_655 2_655
O12 S1 O13 S1 -145.4(5) . 2_655
O11 S1 O13 S1 76.7(4) . 2_655
O11 S1 O13 S1 -65.5(4) 2_655 2_655
O13 S1 O13 S1 0.006(1) 2_655 2_655
F12 S1 O13 S1 164.3(4) 2_655 2_655
C31 S1 O13 S1 -34.2(3) . 2_655
O12 S1 O13 S1 20.8(3) 2_655 2_655
O12 F12 C31 S1 -0.6(5) 2_655 2_655
O12 F12 C31 F13 -118.9(6) 2_655 .
S1 F12 C31 F13 -118.2(7) 2_655 .
O12 F12 C31 F11 128.5(5) 2_655 .
S1 F12 C31 F11 129.1(7) 2_655 .
O12 F12 C31 O11 65.2(7) 2_655 2_655
S1 F12 C31 O11 65.8(6) 2_655 2_655
O12 F12 C31 O13 -59.7(6) 2_655 2_655
S1 F12 C31 O13 -59.0(5) 2_655 2_655
O12 F12 C31 S1 5.5(5) 2_655 .
S1 F12 C31 S1 6.07(18) 2_655 .
O13 F13 C31 S1 4.0(6) 2_655 2_655
O13 F13 C31 F12 101.4(7) 2_655 .
O13 F13 C31 F11 -145.8(6) 2_655 .
O13 F13 C31 O11 -84.8(12) 2_655 2_655
O13 F13 C31 S1 -23.2(5) 2_655 .
O11 F11 C31 S1 -4.0(6) 2_655 2_655
O11 F11 C31 F12 -105.2(7) 2_655 .
O11 F11 C31 F13 141.6(7) 2_655 .
O11 F11 C31 O13 88.1(11) 2_655 2_655
O11 F11 C31 S1 18.6(4) 2_655 .
C31 S1 C31 S1 0.000(2) 2_655 2_655
O13 S1 C31 S1 74.2(5) . 2_655
O12 S1 C31 S1 -166.0(5) . 2_655
O11 S1 C31 S1 -46.1(5) . 2_655
O11 S1 C31 S1 114.6(6) 2_655 2_655
O13 S1 C31 S1 -84.5(5) 2_655 2_655
F12 S1 C31 S1 -155.6(7) 2_655 2_655
O12 S1 C31 S1 10.2(4) 2_655 2_655
S1 S1 C31 F12 -14.4(4) 2_655 .
C31 S1 C31 F12 -14.4(4) 2_655 .
O13 S1 C31 F12 59.8(6) . .
O12 S1 C31 F12 179.5(5) . .
O11 S1 C31 F12 -60.5(6) . .
O11 S1 C31 F12 100.2(6) 2_655 .
O13 S1 C31 F12 -98.9(6) 2_655 .
F12 S1 C31 F12 -170.0(3) 2_655 .
O12 S1 C31 F12 -4.2(4) 2_655 .
S1 S1 C31 F13 106.6(8) 2_655 .
C31 S1 C31 F13 106.6(8) 2_655 .
O13 S1 C31 F13 -179.2(6) . .
O12 S1 C31 F13 -59.5(6) . .
O11 S1 C31 F13 60.5(7) . .
O11 S1 C31 F13 -138.8(8) 2_655 .
O13 S1 C31 F13 22.1(5) 2_655 .
F12 S1 C31 F13 -49.0(10) 2_655 .
O12 S1 C31 F13 116.8(6) 2_655 .
S1 S1 C31 F11 -134.2(7) 2_655 .
C31 S1 C31 F11 -134.2(7) 2_655 .
O13 S1 C31 F11 -60.0(6) . .
O12 S1 C31 F11 59.7(5) . .
O11 S1 C31 F11 179.7(5) . .
O11 S1 C31 F11 -19.6(5) 2_655 .
O13 S1 C31 F11 141.3(7) 2_655 .
F12 S1 C31 F11 70.2(9) 2_655 .
O12 S1 C31 F11 -124.0(5) 2_655 .
S1 S1 C31 O11 -114.6(6) 2_655 2_655
C31 S1 C31 O11 -114.6(6) 2_655 2_655
O13 S1 C31 O11 -40.4(5) . 2_655
O12 S1 C31 O11 79.3(5) . 2_655
O11 S1 C31 O11 -160.7(2) . 2_655
O13 S1 C31 O11 160.9(6) 2_655 2_655
F12 S1 C31 O11 89.8(8) 2_655 2_655
O12 S1 C31 O11 -104.4(5) 2_655 2_655
S1 S1 C31 O13 84.5(5) 2_655 2_655
C31 S1 C31 O13 84.5(5) 2_655 2_655
O13 S1 C31 O13 158.7(2) . 2_655
O12 S1 C31 O13 -81.6(4) . 2_655
O11 S1 C31 O13 38.4(4) . 2_655
O11 S1 C31 O13 -160.9(6) 2_655 2_655
F12 S1 C31 O13 -71.2(8) 2_655 2_655
O12 S1 C31 O13 94.7(4) 2_655 2_655
O21 S2 C32 F22 -173.6(10) . .
O23 S2 C32 F22 58.3(12) . .
O22 S2 C32 F22 -57.4(8) . .
O21 S2 C32 F23 -47.4(11) . .
O23 S2 C32 F23 -175.5(12) . .
O22 S2 C32 F23 68.8(8) . .
O21 S2 C32 F21 67.3(10) . .
O23 S2 C32 F21 -60.8(11) . .
O22 S2 C32 F21 -176.6(6) . .
O21' S2' C32' F21' -63.1(10) . .
O23' S2' C32' F21' 177.2(6) . .
O22' S2' C32' F21' 56.1(10) . .
O21' S2' C32' F22' 176.3(10) . .
O23' S2' C32' F22' 56.7(8) . .
O22' S2' C32' F22' -64.5(10) . .
O21' S2' C32' F23' 55.1(11) . .
O23' S2' C32' F23' -64.5(8) . .
O22' S2' C32' F23' 174.3(9) . .
C33 S3 O31 F31 14(4) 2_656 2_656
F33 S3 O31 F31 166(3) 2_656 2_656
O33 S3 O31 F31 170(3) . 2_656
O32 S3 O31 F31 -54(4) . 2_656
F32 S3 O31 F31 -38(4) 2_656 2_656
C33 S3 O31 F31 57(4) . 2_656
S3 S3 O31 F31 46(4) 2_656 2_656
F33 S3 O31 C33 152(2) 2_656 2_656
F31 S3 O31 C33 -14(4) 2_656 2_656
O33 S3 O31 C33 155.9(18) . 2_656
O32 S3 O31 C33 -68.1(19) . 2_656
F32 S3 O31 C33 -52.1(15) 2_656 2_656
C33 S3 O31 C33 43(2) . 2_656
S3 S3 O31 C33 32.2(15) 2_656 2_656
C33 S3 O32 F32 -4(5) 2_656 2_656
F33 S3 O32 F32 -124(6) 2_656 2_656
F31 S3 O32 F32 69(6) 2_656 2_656
O33 S3 O32 F32 -138(5) . 2_656
O31 S3 O32 F32 86(6) . 2_656
C33 S3 O32 F32 -25(6) . 2_656
S3 S3 O32 F32 -20(6) 2_656 2_656
F33 S3 O32 C33 -120.0(19) 2_656 2_656
F31 S3 O32 C33 73.1(17) 2_656 2_656
O33 S3 O32 C33 -134.5(17) . 2_656
O31 S3 O32 C33 89.4(17) . 2_656
F32 S3 O32 C33 4(6) 2_656 2_656
C33 S3 O32 C33 -21(2) . 2_656
S3 S3 O32 C33 -15.8(15) 2_656 2_656
C33 S3 O33 F33 -29(5) 2_656 2_656
F31 S3 O33 F33 -166(3) 2_656 2_656
O31 S3 O33 F33 -171(4) . 2_656
O32 S3 O33 F33 55(4) . 2_656
F32 S3 O33 F33 42(4) 2_656 2_656
C33 S3 O33 F33 -59(4) . 2_656
S3 S3 O33 F33 -53(4) 2_656 2_656
O32 F32 C33 S3 4(6) 2_656 2_656
S3 F32 C33 O32 -4(6) 2_656 2_656
O32 F32 C33 F33 -32(5) 2_656 .
S3 F32 C33 F33 -35.7(14) 2_656 .
O32 F32 C33 F31 83(5) 2_656 .
S3 F32 C33 F31 78.6(17) 2_656 .
O32 F32 C33 C33 -144(5) 2_656 2_656
S3 F32 C33 C33 -148(3) 2_656 2_656
O32 F32 C33 O31 68(5) 2_656 2_656
S3 F32 C33 O31 64.0(15) 2_656 2_656
O32 F32 C33 S3 -155(5) 2_656 .
S3 F32 C33 S3 -159(2) 2_656 .
O33 F33 C33 S3 42(6) 2_656 2_656
O33 F33 C33 F32 138(6) 2_656 .
S3 F33 C33 F32 96(2) 2_656 .
O33 F33 C33 O32 128(6) 2_656 2_656
S3 F33 C33 O32 86(2) 2_656 2_656
O33 F33 C33 F31 22(6) 2_656 .
S3 F33 C33 F31 -19.4(17) 2_656 .
O33 F33 C33 C33 -92(6) 2_656 2_656
S3 F33 C33 C33 -134(3) 2_656 2_656
O33 F33 C33 O31 21(6) 2_656 2_656
S3 F33 C33 O31 -20.7(17) 2_656 2_656
O33 F33 C33 S3 -101(6) 2_656 .
S3 F33 C33 S3 -142(3) 2_656 .
O31 F31 C33 S3 -16(4) 2_656 2_656
O31 F31 C33 F32 -119(4) 2_656 .
S3 F31 C33 F32 -102.9(18) 2_656 .
O31 F31 C33 O32 -100(4) 2_656 2_656
S3 F31 C33 O32 -83.5(17) 2_656 2_656
O31 F31 C33 F33 -5(5) 2_656 .
S3 F31 C33 F33 11.2(10) 2_656 .
O31 F31 C33 C33 101(5) 2_656 2_656
S3 F31 C33 C33 117(3) 2_656 2_656
S3 F31 C33 O31 16(4) 2_656 2_656
O31 F31 C33 S3 119(4) 2_656 .
S3 F31 C33 S3 135(2) 2_656 .
C33 S3 C33 S3 -0.008(2) 2_656 2_656
F33 S3 C33 S3 136(3) 2_656 2_656
F31 S3 C33 S3 -72(3) 2_656 2_656
O33 S3 C33 S3 151(3) . 2_656
O31 S3 C33 S3 -88(3) . 2_656
O32 S3 C33 S3 29(3) . 2_656
F32 S3 C33 S3 23(3) 2_656 2_656
C33 S3 C33 F32 150(3) 2_656 .
F33 S3 C33 F32 -74.5(13) 2_656 .
F31 S3 C33 F32 78.0(13) 2_656 .
O33 S3 C33 F32 -59.8(14) . .
O31 S3 C33 F32 61.4(14) . .
O32 S3 C33 F32 178.8(19) . .
F32 S3 C33 F32 172.5(9) 2_656 .
S3 S3 C33 F32 150(3) 2_656 .
C33 S3 C33 O32 140(4) 2_656 2_656
F33 S3 C33 O32 -84.4(17) 2_656 2_656
F31 S3 C33 O32 68.1(17) 2_656 2_656
O33 S3 C33 O32 -69.6(17) . 2_656
O31 S3 C33 O32 51.5(17) . 2_656
O32 S3 C33 O32 168.9(11) . 2_656
F32 S3 C33 O32 163(2) 2_656 2_656
S3 S3 C33 O32 140(4) 2_656 2_656
C33 S3 C33 F33 30(2) 2_656 .
F33 S3 C33 F33 166.3(10) 2_656 .
F31 S3 C33 F33 -41.2(11) 2_656 .
O33 S3 C33 F33 -179.0(12) . .
O31 S3 C33 F33 -57.8(11) . .
O32 S3 C33 F33 59.6(13) . .
F32 S3 C33 F33 53.3(11) 2_656 .
S3 S3 C33 F33 30(2) 2_656 .
C33 S3 C33 F31 -90(3) 2_656 .
F33 S3 C33 F31 46.0(12) 2_656 .
F31 S3 C33 F31 -161.5(9) 2_656 .
O33 S3 C33 F31 60.7(12) . .
O31 S3 C33 F31 -178.1(13) . .
O32 S3 C33 F31 -60.7(14) . .
F32 S3 C33 F31 -67.0(13) 2_656 .
S3 S3 C33 F31 -90(3) 2_656 .
F33 S3 C33 C33 136(3) 2_656 2_656
F31 S3 C33 C33 -72(3) 2_656 2_656
O33 S3 C33 C33 151(3) . 2_656
O31 S3 C33 C33 -88(3) . 2_656
O32 S3 C33 C33 29(3) . 2_656
F32 S3 C33 C33 23(3) 2_656 2_656
S3 S3 C33 C33 0.008(15) 2_656 2_656
C33 S3 C33 O31 -75(3) 2_656 2_656
F33 S3 C33 O31 60.9(13) 2_656 2_656
F31 S3 C33 O31 -146.6(14) 2_656 2_656
O33 S3 C33 O31 75.7(11) . 2_656
O31 S3 C33 O31 -163.2(8) . 2_656
O32 S3 C33 O31 -45.7(14) . 2_656
F32 S3 C33 O31 -52.0(13) 2_656 2_656
S3 S3 C33 O31 -75(3) 2_656 2_656
