#------------------------------------------------------------------------------
#$Date: 2016-02-04 01:42:41 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/45/4344578.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_4344578
loop_
_publ_author_name
'Das, Uttam K.'
'Daifuku, Stephanie L.'
'Gorelsky, Serge I.'
'Korobkov, Ilia'
'Neidig, Michael L.'
'Le Roy, Jennifer J.'
'Murugesu, Muralee'
'Baker, R. Tom'
_publ_section_title
;
 Mononuclear, Dinuclear, and Trinuclear Iron Complexes Featuring a New
 Monoanionic SNS Thiolate Ligand.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              987
_journal_page_last               997
_journal_paper_doi               10.1021/acs.inorgchem.5b02833
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C70 H66 F6 Fe2 N8 O6 S6'
_chemical_formula_weight         1533.36
_chemical_name_systematic
; 
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.8256(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5719(5)
_cell_length_b                   18.9447(7)
_cell_length_c                   15.7164(6)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.53
_cell_volume                     3618.6(2)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10539
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         1.718
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.745373
_exptl_absorpt_correction_T_min  0.446069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7950
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0753P)²+0.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6350
_reflns_number_total             7950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02833_si_004.cif
_cod_data_source_block           tb136_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               4344578
_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   0.887
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2013-4
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
Fe1 Fe 0.09881(3) 0.56395(2) 0.52073(2) 0.02978(12) Uani 1 1 d . .
S1 S 0.09040(7) 0.67972(3) 0.55073(5) 0.04002(18) Uani 1 1 d . .
S2 S 0.09004(5) 0.44574(3) 0.49448(4) 0.03095(15) Uani 1 1 d . .
S3 S 0.26990(7) 0.63072(4) 0.91070(5) 0.04298(19) Uani 1 1 d . .
F1 F 0.48509(19) 0.62706(15) 0.96755(18) 0.0919(8) Uani 1 1 d . .
F2 F 0.4016(2) 0.57668(12) 1.05248(14) 0.0837(7) Uani 1 1 d . .
F3 F 0.4089(2) 0.52608(13) 0.93149(16) 0.0873(8) Uani 1 1 d . .
O1 O 0.2824(2) 0.63888(13) 0.82323(14) 0.0581(6) Uani 1 1 d . .
O2 O 0.2689(2) 0.69456(11) 0.95944(15) 0.0585(6) Uani 1 1 d . .
O3 O 0.18925(19) 0.57894(11) 0.91895(14) 0.0518(5) Uani 1 1 d . .
N1 N 0.11741(18) 0.53727(11) 0.64675(13) 0.0312(4) Uani 1 1 d . .
N2 N 0.0822(2) 0.60558(12) 0.33327(15) 0.0397(5) Uani 1 1 d . .
N3 N 0.3440(2) 0.56708(12) 0.55173(18) 0.0437(6) Uani 1 1 d . .
N4 N 0.7746(5) 0.6966(4) 0.9308(4) 0.142(2) Uani 1 1 d . U
C1 C 0.0181(2) 0.68734(14) 0.63367(18) 0.0388(6) Uani 1 1 d . .
C2 C -0.0459(3) 0.74696(15) 0.6310(2) 0.0485(7) Uani 1 1 d . .
H2A H -0.0530 0.7798 0.5842 0.058 Uiso 1 1 calc R U
C3 C -0.0999(3) 0.75904(18) 0.6965(2) 0.0590(9) Uani 1 1 d . .
H3A H -0.1450 0.7996 0.6939 0.071 Uiso 1 1 calc R U
C4 C -0.0878(3) 0.71205(18) 0.7650(2) 0.0565(9) Uani 1 1 d . .
H4A H -0.1233 0.7207 0.8106 0.068 Uiso 1 1 calc R U
C5 C -0.0245(3) 0.65276(16) 0.76779(19) 0.0450(7) Uani 1 1 d . .
H5A H -0.0155 0.6213 0.8162 0.054 Uiso 1 1 calc R U
C6 C 0.0272(2) 0.63742(14) 0.70089(18) 0.0362(6) Uani 1 1 d . .
C7 C 0.2240(3) 0.71083(17) 0.6132(2) 0.0568(9) Uani 1 1 d . .
H7A H 0.2195 0.7612 0.6259 0.085 Uiso 1 1 calc R U
H7B H 0.2781 0.7035 0.5790 0.085 Uiso 1 1 calc R U
H7C H 0.2465 0.6845 0.6687 0.085 Uiso 1 1 calc R U
C8 C 0.0855(2) 0.56990(14) 0.70840(17) 0.0352(6) Uani 1 1 d . .
H8A H 0.1018 0.5476 0.7644 0.042 Uiso 1 1 calc R U
C9 C 0.1620(2) 0.42099(13) 0.60280(17) 0.0315(5) Uani 1 1 d . .
C10 C 0.1732(2) 0.47101(13) 0.67002(17) 0.0318(5) Uani 1 1 d . .
C11 C 0.2388(2) 0.45622(14) 0.75349(19) 0.0403(6) Uani 1 1 d . .
H11A H 0.2476 0.4902 0.7992 0.048 Uiso 1 1 calc R U
C12 C 0.2916(3) 0.39127(15) 0.7696(2) 0.0463(7) Uani 1 1 d . .
H12A H 0.3389 0.3817 0.8261 0.056 Uiso 1 1 calc R U
C13 C 0.2762(3) 0.34053(15) 0.7046(2) 0.0441(7) Uani 1 1 d . .
H13A H 0.3101 0.2956 0.7170 0.053 Uiso 1 1 calc R U
C14 C 0.2107(2) 0.35531(14) 0.62042(18) 0.0360(6) Uani 1 1 d . .
H14A H 0.1996 0.3205 0.5755 0.043 Uiso 1 1 calc R U
C15 C 0.0848(2) 0.58716(13) 0.40419(18) 0.0349(6) Uani 1 1 d . .
C16 C 0.0796(2) 0.63267(15) 0.24989(18) 0.0400(6) Uani 1 1 d . .
C17 C 0.0371(3) 0.70002(16) 0.2288(2) 0.0457(7) Uani 1 1 d . .
C18 C 0.0372(3) 0.72513(19) 0.1457(2) 0.0617(9) Uani 1 1 d . .
H18A H 0.0068 0.7703 0.1279 0.074 Uiso 1 1 calc R U
C19 C 0.0804(4) 0.6861(2) 0.0884(2) 0.0696(11) Uani 1 1 d . .
H19A H 0.0816 0.7051 0.0327 0.083 Uiso 1 1 calc R U
C20 C 0.1212(4) 0.6201(2) 0.1118(2) 0.0671(10) Uani 1 1 d . .
H20A H 0.1496 0.5933 0.0714 0.081 Uiso 1 1 calc R U
C21 C 0.1223(3) 0.59128(17) 0.1930(2) 0.0529(8) Uani 1 1 d . .
C22 C -0.0026(3) 0.74369(18) 0.2939(3) 0.0600(9) Uani 1 1 d . .
H22A H 0.0046 0.7166 0.3482 0.090 Uiso 1 1 calc R U
H22B H -0.0800 0.7562 0.2691 0.090 Uiso 1 1 calc R U
H22C H 0.0416 0.7868 0.3069 0.090 Uiso 1 1 calc R U
C23 C 0.1724(4) 0.5201(2) 0.2205(3) 0.0796(13) Uani 1 1 d . .
H23A H 0.1980 0.4993 0.1721 0.119 Uiso 1 1 calc R U
H23B H 0.1171 0.4891 0.2350 0.119 Uiso 1 1 calc R U
H23C H 0.2348 0.5254 0.2722 0.119 Uiso 1 1 calc R U
C24 C 0.2501(3) 0.56475(13) 0.53925(17) 0.0357(6) Uani 1 1 d . .
C25 C 0.4563(3) 0.58285(15) 0.5653(2) 0.0482(8) Uani 1 1 d . .
C26 C 0.4909(3) 0.60617(19) 0.4933(3) 0.0631(10) Uani 1 1 d . .
C27 C 0.6018(4) 0.6239(2) 0.5093(4) 0.0887(16) Uani 1 1 d . .
H27A H 0.6297 0.6393 0.4617 0.106 Uiso 1 1 calc R U
C28 C 0.6712(4) 0.6199(3) 0.5914(5) 0.0988(19) Uani 1 1 d . .
H28A H 0.7463 0.6327 0.6004 0.119 Uiso 1 1 calc R U
C29 C 0.6333(3) 0.5976(2) 0.6610(4) 0.0843(14) Uani 1 1 d . .
H29A H 0.6826 0.5963 0.7180 0.101 Uiso 1 1 calc R U
C30 C 0.5245(3) 0.57685(19) 0.6508(3) 0.0620(9) Uani 1 1 d . .
C31 C 0.4130(4) 0.6128(3) 0.4046(3) 0.0884(15) Uani 1 1 d . .
H31A H 0.3394 0.5979 0.4076 0.133 Uiso 1 1 calc R U
H31B H 0.4380 0.5829 0.3626 0.133 Uiso 1 1 calc R U
H31C H 0.4104 0.6621 0.3852 0.133 Uiso 1 1 calc R U
C32 C 0.4822(4) 0.5506(3) 0.7258(3) 0.0815(12) Uani 1 1 d . .
H32A H 0.4038 0.5395 0.7047 0.122 Uiso 1 1 calc R U
H32B H 0.4926 0.5871 0.7714 0.122 Uiso 1 1 calc R U
H32C H 0.5227 0.5080 0.7506 0.122 Uiso 1 1 calc R U
C33 C 0.3973(3) 0.5883(2) 0.9684(2) 0.0625(9) Uani 1 1 d . .
C34 C 0.7909(5) 0.6455(3) 0.9696(3) 0.0965(15) Uani 1 1 d . U
C35 C 0.8194(7) 0.5844(3) 1.0239(4) 0.132(2) Uani 1 1 d . U
H35A H 0.8824 0.5608 1.0103 0.198 Uiso 1 1 calc R U
H35B H 0.7566 0.5520 1.0127 0.198 Uiso 1 1 calc R U
H35C H 0.8387 0.5985 1.0859 0.198 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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_3
C15 Fe1 C24 89.28(12) .
C15 Fe1 N1 178.49(11) .
C24 Fe1 N1 89.50(10) .
C15 Fe1 S1 88.74(8) .
C24 Fe1 S1 93.48(8) .
N1 Fe1 S1 92.22(6) .
C15 Fe1 S2 93.82(8) .
C24 Fe1 S2 92.10(8) .
N1 Fe1 S2 85.34(6) .
S1 Fe1 S2 173.89(3) .
C15 Fe1 S2 94.63(9) 3_566
C24 Fe1 S2 174.94(8) 3_566
N1 Fe1 S2 86.53(6) 3_566
S1 Fe1 S2 89.83(3) 3_566
S2 Fe1 S2 84.44(3) 3_566
C1 S1 C7 98.78(14) .
C1 S1 Fe1 107.05(9) .
C7 S1 Fe1 110.08(12) .
C9 S2 Fe1 95.56(9) .
C9 S2 Fe1 109.48(9) 3_566
Fe1 S2 Fe1 95.56(3) 3_566
O1 S3 O2 116.11(15) .
O1 S3 O3 114.39(14) .
O2 S3 O3 115.10(14) .
O1 S3 C33 103.18(17) .
O2 S3 C33 103.51(15) .
O3 S3 C33 101.84(17) .
C8 N1 C10 116.7(2) .
C8 N1 Fe1 129.78(18) .
C10 N1 Fe1 113.48(15) .
C15 N2 C16 176.0(3) .
C24 N3 C25 169.9(3) .
C2 C1 C6 120.6(3) .
C2 C1 S1 116.6(2) .
C6 C1 S1 122.8(2) .
C1 C2 C3 120.2(3) .
C4 C3 C2 119.8(3) .
C5 C4 C3 120.1(3) .
C4 C5 C6 121.6(3) .
C5 C6 C1 117.5(3) .
C5 C6 C8 116.1(2) .
C1 C6 C8 126.4(2) .
N1 C8 C6 126.9(2) .
C14 C9 C10 120.3(2) .
C14 C9 S2 121.4(2) .
C10 C9 S2 118.26(19) .
C11 C10 C9 119.8(2) .
C11 C10 N1 123.3(2) .
C9 C10 N1 116.8(2) .
C10 C11 C12 119.5(3) .
C13 C12 C11 120.7(3) .
C12 C13 C14 119.9(3) .
C9 C14 C13 119.6(3) .
N2 C15 Fe1 174.8(2) .
C17 C16 C21 123.4(3) .
C17 C16 N2 118.4(3) .
C21 C16 N2 118.3(3) .
C16 C17 C18 116.4(3) .
C16 C17 C22 121.3(3) .
C18 C17 C22 122.2(3) .
C19 C18 C17 121.7(3) .
C20 C19 C18 120.0(3) .
C19 C20 C21 121.5(3) .
C20 C21 C16 117.0(3) .
C20 C21 C23 121.5(3) .
C16 C21 C23 121.4(3) .
N3 C24 Fe1 178.1(2) .
C26 C25 C30 124.5(3) .
C26 C25 N3 117.3(3) .
C30 C25 N3 118.2(3) .
C25 C26 C27 116.1(4) .
C25 C26 C31 121.5(3) .
C27 C26 C31 122.4(4) .
C28 C27 C26 121.7(4) .
C27 C28 C29 120.4(4) .
C28 C29 C30 121.9(5) .
C29 C30 C25 115.4(4) .
C29 C30 C32 122.7(4) .
C25 C30 C32 121.9(3) .
F2 C33 F1 106.2(3) .
F2 C33 F3 107.7(3) .
F1 C33 F3 107.4(3) .
F2 C33 S3 112.1(3) .
F1 C33 S3 112.3(3) .
F3 C33 S3 110.7(2) .
N4 C34 C35 174.8(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C15 1.848(3) .
Fe1 C24 1.849(3) .
Fe1 N1 1.999(2) .
Fe1 S1 2.2515(7) .
Fe1 S2 2.2748(7) .
Fe1 S2 2.3318(7) 3_566
S1 C1 1.775(3) .
S1 C7 1.814(4) .
S2 C9 1.774(3) .
S2 Fe1 2.3318(7) 3_566
S3 O1 1.431(2) .
S3 O2 1.433(2) .
S3 O3 1.440(2) .
S3 C33 1.814(4) .
F1 C33 1.328(5) .
F2 C33 1.327(4) .
F3 C33 1.338(4) .
N1 C8 1.296(3) .
N1 C10 1.439(3) .
N2 C15 1.160(3) .
N2 C16 1.400(3) .
N3 C24 1.146(4) .
N3 C25 1.405(4) .
N4 C34 1.135(7) .
C1 C2 1.381(4) .
C1 C6 1.401(4) .
C2 C3 1.390(5) .
C3 C4 1.376(5) .
C4 C5 1.371(4) .
C5 C6 1.401(4) .
C6 C8 1.464(4) .
C9 C14 1.383(4) .
C9 C10 1.399(4) .
C10 C11 1.388(4) .
C11 C12 1.390(4) .
C12 C13 1.381(4) .
C13 C14 1.396(4) .
C16 C17 1.390(4) .
C16 C21 1.396(4) .
C17 C18 1.391(4) .
C17 C22 1.497(4) .
C18 C19 1.379(5) .
C19 C20 1.366(6) .
C20 C21 1.384(4) .
C21 C23 1.505(5) .
C25 C26 1.385(5) .
C25 C30 1.402(5) .
C26 C27 1.393(6) .
C26 C31 1.490(6) .
C27 C28 1.363(8) .
C28 C29 1.366(7) .
C29 C30 1.392(5) .
C30 C32 1.497(6) .
C34 C35 1.427(8) .
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
C7 S1 C1 C2 98.7(3) .
Fe1 S1 C1 C2 -147.0(2) .
C7 S1 C1 C6 -79.1(3) .
Fe1 S1 C1 C6 35.1(3) .
C6 C1 C2 C3 1.7(5) .
S1 C1 C2 C3 -176.2(3) .
C1 C2 C3 C4 1.2(5) .
C2 C3 C4 C5 -1.3(5) .
C3 C4 C5 C6 -1.4(5) .
C4 C5 C6 C1 4.2(4) .
C4 C5 C6 C8 -175.6(3) .
C2 C1 C6 C5 -4.3(4) .
S1 C1 C6 C5 173.4(2) .
C2 C1 C6 C8 175.5(3) .
S1 C1 C6 C8 -6.8(4) .
C10 N1 C8 C6 -179.7(3) .
Fe1 N1 C8 C6 -1.0(4) .
C5 C6 C8 N1 163.2(3) .
C1 C6 C8 N1 -16.6(5) .
Fe1 S2 C9 C14 -160.4(2) .
Fe1 S2 C9 C14 101.7(2) 3_566
Fe1 S2 C9 C10 16.5(2) .
Fe1 S2 C9 C10 -81.4(2) 3_566
C14 C9 C10 C11 3.9(4) .
S2 C9 C10 C11 -173.1(2) .
C14 C9 C10 N1 -178.2(2) .
S2 C9 C10 N1 4.8(3) .
C8 N1 C10 C11 -31.7(4) .
Fe1 N1 C10 C11 149.3(2) .
C8 N1 C10 C9 150.5(2) .
Fe1 N1 C10 C9 -28.4(3) .
C9 C10 C11 C12 -0.9(4) .
N1 C10 C11 C12 -178.6(3) .
C10 C11 C12 C13 -2.4(5) .
C11 C12 C13 C14 2.7(5) .
C10 C9 C14 C13 -3.6(4) .
S2 C9 C14 C13 173.3(2) .
C12 C13 C14 C9 0.3(4) .
C21 C16 C17 C18 0.9(5) .
N2 C16 C17 C18 179.3(3) .
C21 C16 C17 C22 -176.9(3) .
N2 C16 C17 C22 1.5(4) .
C16 C17 C18 C19 -1.9(5) .
C22 C17 C18 C19 175.9(4) .
C17 C18 C19 C20 2.1(6) .
C18 C19 C20 C21 -1.1(7) .
C19 C20 C21 C16 0.1(6) .
C19 C20 C21 C23 -176.9(4) .
C17 C16 C21 C20 0.0(5) .
N2 C16 C21 C20 -178.4(3) .
C17 C16 C21 C23 177.0(4) .
N2 C16 C21 C23 -1.4(5) .
C24 N3 C25 C26 -70.1(18) .
C24 N3 C25 C30 107.3(18) .
C30 C25 C26 C27 0.5(5) .
N3 C25 C26 C27 177.7(3) .
C30 C25 C26 C31 -178.5(4) .
N3 C25 C26 C31 -1.3(5) .
C25 C26 C27 C28 -1.3(6) .
C31 C26 C27 C28 177.6(4) .
C26 C27 C28 C29 0.4(7) .
C27 C28 C29 C30 1.5(7) .
C28 C29 C30 C25 -2.2(6) .
C28 C29 C30 C32 178.5(4) .
C26 C25 C30 C29 1.2(5) .
N3 C25 C30 C29 -175.9(3) .
C26 C25 C30 C32 -179.4(3) .
N3 C25 C30 C32 3.4(5) .
O1 S3 C33 F2 179.4(3) .
O2 S3 C33 F2 58.0(3) .
O3 S3 C33 F2 -61.7(3) .
O1 S3 C33 F1 59.9(3) .
O2 S3 C33 F1 -61.5(3) .
O3 S3 C33 F1 178.8(2) .
O1 S3 C33 F3 -60.2(3) .
O2 S3 C33 F3 178.4(3) .
O3 S3 C33 F3 58.7(3) .
