#------------------------------------------------------------------------------
#$Date: 2019-11-10 06:56:58 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/56/4515624.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_4515624
loop_
_publ_author_name
'Postils, Verònica'
'Rodríguez, Mònica'
'Sabenya, Gerard'
'Conde, Ana'
'Díaz-Requejo, M. Mar'
'Pérez, Pedro J.'
'Costas, Miquel'
'Solà, Miquel'
'Luis, Josep M.'
_publ_section_title
;
 Mechanism of the Selective Fe-Catalyzed Arene Carbon--Hydrogen Bond
 Functionalization
;
_journal_issue                   5
_journal_name_full               'ACS Catalysis'
_journal_page_first              4313
_journal_paper_doi               10.1021/acscatal.7b03935
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety
'C32 H12 B F24, 0.5(C30 H48 F6 Fe2 N8 O6 S2), C H2 Cl2'
_chemical_formula_sum            'C48 H38 B Cl2 F27 Fe N4 O3 S'
_chemical_formula_weight         1401.44
_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                102.363(2)
_cell_angle_beta                 97.011(2)
_cell_angle_gamma                92.487(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6950(11)
_cell_length_b                   13.3351(11)
_cell_length_c                   17.1823(15)
_cell_measurement_reflns_used    8004
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.17
_cell_volume                     2812.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      143(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43857
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.765601
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.10 BRUKER 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         13585
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0726
_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)+(0.0789P)²+2.3557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9340
_reflns_number_total             13585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs7b03935_si_003.cif
_cod_data_source_block           mrc181_1_sq_s
_cod_database_code               4515624
_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.
;
_shelxl_version_number           2013-3
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
Fe1 Fe -0.02907(4) 0.46097(3) 0.33992(3) 0.03488(13) Uani 1 1 d . . . . .
S1 S 0.01132(19) 0.34263(9) 0.49832(7) 0.0439(5) Uani 0.734(5) 1 d . . P A 1
O3 O -0.0913(4) 0.2962(6) 0.4865(3) 0.097(2) Uani 0.734(5) 1 d . . P A 1
C15 C 0.1077(9) 0.2390(6) 0.4959(5) 0.071(2) Uani 0.734(5) 1 d . U P A 1
F1 F 0.0748(12) 0.1681(8) 0.4321(7) 0.177(6) Uani 0.734(5) 1 d . . P A 1
F2 F 0.2010(5) 0.2790(6) 0.5070(4) 0.149(3) Uani 0.734(5) 1 d . . P A 1
F3 F 0.0687(9) 0.1888(6) 0.5562(6) 0.158(4) Uani 0.734(5) 1 d . . P A 1
S1' S 0.0825(6) 0.3564(3) 0.5029(2) 0.0500(16) Uani 0.266(5) 1 d . . P A 2
O3' O 0.1935(11) 0.3625(13) 0.5264(9) 0.095(5) Uani 0.266(5) 1 d . . P A 2
C15' C 0.042(2) 0.2230(10) 0.4968(9) 0.051(4) Uani 0.266(5) 1 d . . P A 2
F1' F 0.1108(17) 0.1840(18) 0.4259(14) 0.078(6) Uani 0.266(5) 1 d . . P A 2
F2' F -0.0562(18) 0.2016(17) 0.4684(12) 0.159(9) Uani 0.266(5) 1 d . . P A 2
F3' F 0.1200(12) 0.2023(13) 0.5548(13) 0.068(4) Uani 0.266(5) 1 d . U P A 2
O1 O 0.0422(2) 0.3844(2) 0.43210(15) 0.0544(6) Uani 1 1 d . . . . .
N1 N -0.1787(2) 0.3801(2) 0.33961(16) 0.0428(6) Uani 1 1 d . . . . .
C1 C -0.2613(3) 0.4180(3) 0.3758(2) 0.0546(9) Uani 1 1 d . . . . .
H1A H -0.2560 0.4886 0.4025 0.065 Uiso 1 1 calc R U . . .
O2 O -0.0426(3) 0.5926(2) 0.42521(16) 0.0656(8) Uani 1 1 d . . . . .
N2 N -0.0287(2) 0.3253(2) 0.24245(17) 0.0478(7) Uani 1 1 d . . . . .
C2 C -0.3522(4) 0.3600(4) 0.3758(3) 0.0744(13) Uani 1 1 d . . . . .
H2A H -0.4091 0.3897 0.4016 0.089 Uiso 1 1 calc R U . . .
N3 N -0.0823(2) 0.5304(2) 0.23735(17) 0.0433(7) Uani 1 1 d . . . . .
C3 C -0.3602(4) 0.2589(5) 0.3384(3) 0.0878(18) Uani 1 1 d . . . . .
H3A H -0.4224 0.2166 0.3386 0.105 Uiso 1 1 calc R U . . .
N4 N 0.1271(2) 0.4927(3) 0.3036(2) 0.0574(8) Uani 1 1 d . . . . .
C4 C -0.2780(4) 0.2182(4) 0.3003(3) 0.0727(14) Uani 1 1 d . . . . .
H4A H -0.2833 0.1478 0.2731 0.087 Uiso 1 1 calc R U . . .
C5 C -0.1858(3) 0.2809(3) 0.3018(2) 0.0501(9) Uani 1 1 d . . . . .
C6 C -0.0905(4) 0.2424(3) 0.2655(2) 0.0584(10) Uani 1 1 d . . . . .
H6A H -0.0445 0.2130 0.3046 0.070 Uiso 1 1 calc R U . . .
H6B H -0.1134 0.1867 0.2173 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0786(3) 0.3475(3) 0.1648(2) 0.0543(9) Uani 1 1 d . . . . .
H7A H -0.1268 0.2877 0.1350 0.065 Uiso 1 1 calc R U . . .
H7B H -0.0222 0.3569 0.1315 0.065 Uiso 1 1 calc R U . . .
C8 C -0.1410(3) 0.4427(3) 0.1771(2) 0.0514(9) Uani 1 1 d . . . . .
H8A H -0.1570 0.4633 0.1251 0.062 Uiso 1 1 calc R U . . .
H8B H -0.2095 0.4260 0.1951 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1559(3) 0.6124(3) 0.2577(2) 0.0525(9) Uani 1 1 d . . . . .
H9A H -0.1770 0.6405 0.2103 0.079 Uiso 1 1 calc R U . . .
H9B H -0.1201 0.6674 0.3014 0.079 Uiso 1 1 calc R U . . .
H9C H -0.2193 0.5836 0.2748 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0121(3) 0.5703(4) 0.2071(3) 0.0621(11) Uani 1 1 d . . . . .
H10A H -0.0027 0.6367 0.1925 0.075 Uiso 1 1 calc R U . . .
H10B H 0.0259 0.5212 0.1580 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1105(3) 0.5857(4) 0.2700(3) 0.0685(12) Uani 1 1 d . . . . .
H11A H 0.1738 0.6018 0.2453 0.082 Uiso 1 1 calc R U . . .
H11B H 0.1026 0.6450 0.3142 0.082 Uiso 1 1 calc R U . . .
C12 C 0.2153(3) 0.5157(4) 0.3715(3) 0.0790(14) Uani 1 1 d . . . . .
H12A H 0.2823 0.5289 0.3513 0.119 Uiso 1 1 calc R U . . .
H12B H 0.2209 0.4567 0.3970 0.119 Uiso 1 1 calc R U . . .
H12C H 0.2009 0.5765 0.4110 0.119 Uiso 1 1 calc R U . . .
C13 C 0.1497(3) 0.4019(4) 0.2401(3) 0.0735(13) Uani 1 1 d . . . . .
H13A H 0.1340 0.4182 0.1864 0.088 Uiso 1 1 calc R U . . .
H13B H 0.2262 0.3899 0.2486 0.088 Uiso 1 1 calc R U . . .
C14 C 0.0852(3) 0.3062(4) 0.2415(3) 0.0672(12) Uani 1 1 d . . . . .
H14A H 0.0932 0.2522 0.1936 0.081 Uiso 1 1 calc R U . . .
H14B H 0.1120 0.2809 0.2899 0.081 Uiso 1 1 calc R U . . .
C1S C 0.5074(2) 0.7515(2) 0.17412(17) 0.0313(6) Uani 1 1 d . . . . .
B1S B 0.5899(3) 0.8496(2) 0.2214(2) 0.0302(7) Uani 1 1 d . . . . .
C2S C 0.4014(2) 0.7596(2) 0.14430(17) 0.0312(6) Uani 1 1 d . . . . .
H2SA H 0.3763 0.8262 0.1475 0.037 Uiso 1 1 calc R U . . .
C3S C 0.3313(2) 0.6743(2) 0.11024(18) 0.0353(7) Uani 1 1 d . . . . .
C4S C 0.3640(3) 0.5756(3) 0.1044(2) 0.0443(8) Uani 1 1 d . . . . .
H4SA H 0.3159 0.5171 0.0819 0.053 Uiso 1 1 calc R U . . .
C5S C 0.4688(3) 0.5648(2) 0.1324(2) 0.0471(8) Uani 1 1 d . . . . .
F1S F 0.1698(3) 0.7425(4) 0.1379(2) 0.0737(12) Uani 0.787(5) 1 d . . P B 1
F2S F 0.2100(3) 0.7383(6) 0.0216(4) 0.093(2) Uani 0.787(5) 1 d . . P B 1
F3S F 0.1569(3) 0.6014(3) 0.0547(4) 0.0832(15) Uani 0.787(5) 1 d . . P B 1
F4S F 0.4494(4) 0.3884(3) 0.0775(8) 0.228(6) Uani 0.787(5) 1 d . . P B 1
F5S F 0.6017(3) 0.4511(3) 0.1014(4) 0.130(2) Uani 0.787(5) 1 d . . P B 1
F6S F 0.5252(10) 0.4332(6) 0.1916(6) 0.210(4) Uani 0.787(5) 1 d . U P B 1
F1" F 0.1959(14) 0.7866(12) 0.093(2) 0.115(9) Uani 0.213(5) 1 d . . P B 2
F2" F 0.2068(17) 0.662(2) 0.0023(10) 0.112(9) Uani 0.213(5) 1 d . . P B 2
F3" F 0.1508(13) 0.6412(17) 0.0989(13) 0.084(5) Uani 0.213(5) 1 d . U P B 2
F4" F 0.4966(12) 0.4083(12) 0.0531(9) 0.068(4) Uani 0.213(5) 1 d . U P B 2
F5" F 0.5892(8) 0.4564(9) 0.1865(7) 0.046(3) Uani 0.213(5) 1 d . U P B 2
F6" F 0.4377(8) 0.4053(8) 0.1625(6) 0.043(3) Uani 0.213(5) 1 d . U P B 2
C6S C 0.5379(3) 0.6505(2) 0.1660(2) 0.0401(7) Uani 1 1 d . . . . .
H6SA H 0.6094 0.6403 0.1844 0.048 Uiso 1 1 calc R U . . .
F7S F 0.6422(3) 1.0732(2) 0.00862(17) 0.0899(9) Uani 1 1 d . . . . .
C7S C 0.2194(3) 0.6898(3) 0.0798(2) 0.0453(8) Uani 1 1 d . . . . .
F8S F 0.6712(3) 1.2115(3) 0.10052(18) 0.1275(15) Uani 1 1 d . . . . .
C8S C 0.5073(4) 0.4592(3) 0.1261(4) 0.0800(16) Uani 1 1 d . . . . .
C9S C 0.5473(2) 0.9562(2) 0.19879(17) 0.0309(6) Uani 1 1 d . . . . .
F9S F 0.5314(3) 1.1841(2) 0.01930(18) 0.1030(11) Uani 1 1 d . . . . .
C10S C 0.5895(2) 1.0029(2) 0.14283(18) 0.0343(6) Uani 1 1 d . . . . .
H10C H 0.6487 0.9747 0.1192 0.041 Uiso 1 1 calc R U . . .
C11S C 0.5484(3) 1.0890(2) 0.1203(2) 0.0414(7) Uani 1 1 d . . . . .
C12S C 0.4610(3) 1.1313(2) 0.1522(2) 0.0465(8) Uani 1 1 d . . . . .
H12D H 0.4316 1.1893 0.1363 0.056 Uiso 1 1 calc R U . . .
C13S C 0.4174(3) 1.0869(2) 0.2080(2) 0.0409(7) Uani 1 1 d . . . . .
C14S C 0.4604(2) 1.0018(2) 0.23119(19) 0.0362(7) Uani 1 1 d . . . . .
H14C H 0.4297 0.9737 0.2703 0.043 Uiso 1 1 calc R U . . .
C15S C 0.6003(4) 1.1388(3) 0.0629(2) 0.0572(10) Uani 1 1 d . . . . .
C16S C 0.3220(3) 1.1308(3) 0.2416(3) 0.0583(10) Uani 1 1 d . . . . .
C17S C 0.7094(2) 0.8351(2) 0.19454(17) 0.0301(6) Uani 1 1 d . . . . .
C18S C 0.8023(2) 0.8781(2) 0.24569(19) 0.0352(6) Uani 1 1 d . . . . .
H18A H 0.7968 0.9118 0.2995 0.042 Uiso 1 1 calc R U . . .
C19S C 0.9023(2) 0.8729(2) 0.2201(2) 0.0393(7) Uani 1 1 d . . . . .
C20S C 0.9142(3) 0.8225(2) 0.1429(2) 0.0408(7) Uani 1 1 d . . . . .
H20A H 0.9825 0.8182 0.1257 0.049 Uiso 1 1 calc R U . . .
C21S C 0.8238(3) 0.7785(2) 0.0914(2) 0.0388(7) Uani 1 1 d . . . . .
C22S C 0.7239(2) 0.7854(2) 0.11623(18) 0.0337(6) Uani 1 1 d . . . . .
H22A H 0.6633 0.7555 0.0791 0.040 Uiso 1 1 calc R U . . .
F22S F 0.4379(3) 0.6689(2) 0.4500(2) 0.1010(10) Uani 1 1 d . . . . .
F23S F 0.5799(3) 0.6054(2) 0.4272(2) 0.1251(14) Uani 1 1 d . . . . .
C23S C 0.9992(3) 0.9218(4) 0.2773(3) 0.0596(10) Uani 1 1 d . . . . .
C24S C 0.8351(3) 0.7212(4) 0.0079(2) 0.0592(10) Uani 1 1 d . . . . .
F24S F 0.5674(3) 0.6995(3) 0.54172(18) 0.1182(13) Uani 1 1 d . . . . .
C25S C 0.5954(2) 0.8590(2) 0.31910(18) 0.0323(6) Uani 1 1 d . . . . .
C26S C 0.6340(2) 0.9495(2) 0.37526(19) 0.0376(7) Uani 1 1 d . . . . .
H26A H 0.6531 1.0085 0.3559 0.045 Uiso 1 1 calc R U . . .
C27S C 0.6455(3) 0.9573(3) 0.4579(2) 0.0453(8) Uani 1 1 d . . . . .
C28S C 0.6166(3) 0.8732(3) 0.4882(2) 0.0514(9) Uani 1 1 d . . . . .
H28A H 0.6240 0.8775 0.5445 0.062 Uiso 1 1 calc R U . . .
C29S C 0.5769(3) 0.7834(3) 0.4347(2) 0.0468(8) Uani 1 1 d . . . . .
C30S C 0.5665(3) 0.7766(3) 0.3523(2) 0.0394(7) Uani 1 1 d . . . . .
H30A H 0.5386 0.7135 0.3171 0.047 Uiso 1 1 calc R U . . .
C31S C 0.6931(4) 1.0543(4) 0.5143(3) 0.0650(11) Uani 1 1 d . . . . .
C32S C 0.5418(4) 0.6904(4) 0.4638(3) 0.0647(11) Uani 1 1 d . . . . .
F10S F 0.3321(5) 1.2330(3) 0.2665(5) 0.111(2) Uani 0.787(5) 1 d . . P B 1
F11S F 0.2333(3) 1.1101(5) 0.1885(2) 0.0886(14) Uani 0.787(5) 1 d . . P B 1
F12S F 0.2954(4) 1.0948(4) 0.3050(3) 0.0867(16) Uani 0.787(5) 1 d . . P B 1
F13S F 0.9798(3) 0.9715(5) 0.3478(3) 0.0998(18) Uani 0.787(5) 1 d . . P B 1
F14S F 1.0548(7) 0.9858(9) 0.2476(4) 0.163(4) Uani 0.787(5) 1 d . . P B 1
F15S F 1.0632(6) 0.8519(5) 0.2946(5) 0.134(3) Uani 0.787(5) 1 d . . P B 1
F16S F 0.9274(5) 0.7385(7) -0.0126(4) 0.121(3) Uani 0.787(5) 1 d . . P B 1
F17S F 0.8209(6) 0.6206(4) 0.0006(3) 0.112(2) Uani 0.787(5) 1 d . . P B 1
F18S F 0.7627(6) 0.7420(7) -0.0477(3) 0.112(2) Uani 0.787(5) 1 d . . P B 1
F19S F 0.6471(5) 1.0729(6) 0.5834(4) 0.0921(19) Uani 0.787(5) 1 d . . P B 1
F20S F 0.6781(9) 1.1364(6) 0.4860(5) 0.123(4) Uani 0.787(5) 1 d . . P B 1
F21S F 0.7950(5) 1.0501(6) 0.5368(5) 0.123(3) Uani 0.787(5) 1 d . . P B 1
F10" F 0.2741(15) 1.1784(17) 0.1917(11) 0.090(5) Uani 0.213(5) 1 d . U P B 2
F11" F 0.2662(14) 1.0688(14) 0.2587(14) 0.091(5) Uani 0.213(5) 1 d . U P B 2
F12" F 0.3472(17) 1.1987(18) 0.3015(12) 0.099(6) Uani 0.213(5) 1 d . U P B 2
F13" F 1.0071(17) 0.890(2) 0.3392(12) 0.102(5) Uani 0.213(5) 1 d . U P B 2
F14" F 1.0044(15) 1.0191(10) 0.2849(13) 0.080(5) Uani 0.213(5) 1 d . U P B 2
F15" F 1.0852(10) 0.9006(18) 0.2480(13) 0.079(5) Uani 0.213(5) 1 d . . P B 2
F16" F 0.887(3) 0.772(2) -0.0339(14) 0.143(17) Uani 0.213(5) 1 d . . P B 2
F17" F 0.8890(19) 0.6391(17) 0.0039(12) 0.093(6) Uani 0.213(5) 1 d . U P B 2
F18" F 0.7523(14) 0.6867(14) -0.0382(11) 0.066(5) Uani 0.213(5) 1 d . U P B 2
F19" F 0.706(2) 1.055(2) 0.5883(13) 0.101(8) Uani 0.213(5) 1 d . . P B 2
F20" F 0.657(3) 1.136(2) 0.493(2) 0.112(13) Uani 0.213(5) 1 d . . P B 2
F21" F 0.787(2) 1.077(2) 0.5019(15) 0.097(7) Uani 0.213(5) 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
O2 Fe1 N1 99.90(12) . .
O2 Fe1 N2 174.34(11) . .
N1 Fe1 N2 77.36(11) . .
O2 Fe1 O1 91.34(11) . .
N1 Fe1 O1 89.21(10) . .
N2 Fe1 O1 93.57(10) . .
O2 Fe1 N4 101.79(13) . .
N1 Fe1 N4 158.26(13) . .
N2 Fe1 N4 80.90(13) . .
O1 Fe1 N4 91.79(11) . .
O2 Fe1 N3 94.14(11) . .
N1 Fe1 N3 95.77(11) . .
N2 Fe1 N3 81.29(11) . .
O1 Fe1 N3 171.86(10) . .
N4 Fe1 N3 81.21(11) . .
O3 S1 O2 115.0(3) . 2_566
O3 S1 O1 115.8(2) . .
O2 S1 O1 114.04(19) 2_566 .
O3 S1 C15 108.2(5) . .
O2 S1 C15 102.7(3) 2_566 .
O1 S1 C15 98.6(3) . .
F2 C15 F1 120.3(11) . .
F2 C15 F3 120.3(8) . .
F1 C15 F3 98.7(10) . .
F2 C15 S1 109.5(6) . .
F1 C15 S1 106.5(8) . .
F3 C15 S1 98.8(7) . .
O1 S1' O3' 119.8(8) . .
O1 S1' O2 116.2(4) . 2_566
O3' S1' O2 103.3(6) . 2_566
O1 S1' C15' 109.6(7) . .
O3' S1' C15' 103.7(11) . .
O2 S1' C15' 102.1(7) 2_566 .
F2' C15' F3' 141.8(18) . .
F2' C15' F1' 107.9(17) . .
F3' C15' F1' 92.4(16) . .
F2' C15' S1' 111.8(15) . .
F3' C15' S1' 99.0(14) . .
F1' C15' S1' 92.3(14) . .
S1' O1 Fe1 166.7(2) . .
S1 O1 Fe1 139.09(19) . .
C5 N1 C1 118.8(3) . .
C5 N1 Fe1 114.5(3) . .
C1 N1 Fe1 126.7(3) . .
N1 C1 C2 123.1(4) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
S1 O2 Fe1 151.1(2) 2_566 .
S1' O2 Fe1 150.3(3) 2_566 .
C6 N2 C14 112.9(3) . .
C6 N2 C7 111.6(3) . .
C14 N2 C7 112.1(3) . .
C6 N2 Fe1 105.6(2) . .
C14 N2 Fe1 104.4(2) . .
C7 N2 Fe1 109.7(2) . .
C3 C2 C1 118.9(5) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C9 N3 C10 110.8(3) . .
C9 N3 C8 108.9(3) . .
C10 N3 C8 111.4(3) . .
C9 N3 Fe1 112.8(2) . .
C10 N3 Fe1 109.3(2) . .
C8 N3 Fe1 103.4(2) . .
C2 C3 C4 119.5(4) . .
C2 C3 H3A 120.3 . .
C4 C3 H3A 120.3 . .
C12 N4 C11 109.9(3) . .
C12 N4 C13 110.5(3) . .
C11 N4 C13 111.6(4) . .
C12 N4 Fe1 113.6(3) . .
C11 N4 Fe1 102.4(2) . .
C13 N4 Fe1 108.6(3) . .
C3 C4 C5 119.7(4) . .
C3 C4 H4A 120.2 . .
C5 C4 H4A 120.2 . .
N1 C5 C4 120.1(4) . .
N1 C5 C6 116.3(3) . .
C4 C5 C6 123.5(4) . .
N2 C6 C5 111.6(3) . .
N2 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N2 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
N2 C7 C8 112.7(3) . .
N2 C7 H7A 109.0 . .
C8 C7 H7A 109.0 . .
N2 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
N3 C8 C7 112.4(3) . .
N3 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N3 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C11 111.4(3) . .
N3 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N3 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N4 C11 C10 111.8(4) . .
N4 C11 H11A 109.2 . .
C10 C11 H11A 109.2 . .
N4 C11 H11B 109.2 . .
C10 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 N4 112.3(3) . .
C14 C13 H13A 109.1 . .
N4 C13 H13A 109.1 . .
C14 C13 H13B 109.1 . .
N4 C13 H13B 109.1 . .
H13A C13 H13B 107.9 . .
N2 C14 C13 111.1(3) . .
N2 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
N2 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C2S C1S C6S 114.7(3) . .
C2S C1S B1S 124.2(3) . .
C6S C1S B1S 120.9(3) . .
C1S B1S C17S 110.7(2) . .
C1S B1S C9S 109.6(2) . .
C17S B1S C9S 108.2(2) . .
C1S B1S C25S 108.9(2) . .
C17S B1S C25S 109.9(2) . .
C9S B1S C25S 109.4(2) . .
C3S C2S C1S 122.7(3) . .
C3S C2S H2SA 118.6 . .
C1S C2S H2SA 118.6 . .
C4S C3S C2S 120.8(3) . .
C4S C3S C7S 119.8(3) . .
C2S C3S C7S 119.3(3) . .
C5S C4S C3S 117.9(3) . .
C5S C4S H4SA 121.0 . .
C3S C4S H4SA 121.0 . .
C4S C5S C6S 120.6(3) . .
C4S C5S C8S 119.3(3) . .
C6S C5S C8S 120.0(3) . .
C5S C6S C1S 123.2(3) . .
C5S C6S H6SA 118.4 . .
C1S C6S H6SA 118.4 . .
F3" C7S F2" 104.0(15) . .
F3" C7S F1" 108.1(15) . .
F2" C7S F1" 103.3(16) . .
F2S C7S F1S 106.7(5) . .
F2S C7S F3S 107.2(4) . .
F1S C7S F3S 102.4(4) . .
F3" C7S C3S 117.5(9) . .
F2" C7S C3S 108.2(9) . .
F2S C7S C3S 114.5(3) . .
F1" C7S C3S 114.3(7) . .
F1S C7S C3S 111.7(3) . .
F3S C7S C3S 113.6(3) . .
F6S C8S F4S 108.3(8) . .
F6S C8S F5S 100.7(6) . .
F4S C8S F5S 104.0(7) . .
F4" C8S F5" 127.1(9) . .
F4" C8S F6" 104.0(8) . .
F5" C8S F6" 90.5(8) . .
F6S C8S C5S 114.2(6) . .
F4S C8S C5S 115.3(5) . .
F4" C8S C5S 111.8(8) . .
F5S C8S C5S 112.9(4) . .
F5" C8S C5S 112.0(6) . .
F6" C8S C5S 106.5(6) . .
C10S C9S C14S 115.7(3) . .
C10S C9S B1S 123.0(3) . .
C14S C9S B1S 121.1(3) . .
C11S C10S C9S 122.6(3) . .
C11S C10S H10C 118.7 . .
C9S C10S H10C 118.7 . .
C12S C11S C10S 120.4(3) . .
C12S C11S C15S 119.4(3) . .
C10S C11S C15S 120.2(3) . .
C13S C12S C11S 118.3(3) . .
C13S C12S H12D 120.8 . .
C11S C12S H12D 120.8 . .
C12S C13S C14S 120.8(3) . .
C12S C13S C16S 118.7(3) . .
C14S C13S C16S 120.6(3) . .
C13S C14S C9S 122.2(3) . .
C13S C14S H14C 118.9 . .
C9S C14S H14C 118.9 . .
F8S C15S F7S 110.0(4) . .
F8S C15S F9S 105.1(4) . .
F7S C15S F9S 103.6(3) . .
F8S C15S C11S 111.6(3) . .
F7S C15S C11S 113.5(3) . .
F9S C15S C11S 112.4(4) . .
F11" C16S F12" 107.7(15) . .
F11" C16S F10" 113.1(14) . .
F12" C16S F10" 103.0(14) . .
F10S C16S F11S 105.5(4) . .
F10S C16S F12S 105.6(5) . .
F11S C16S F12S 103.7(5) . .
F11" C16S C13S 112.7(9) . .
F12" C16S C13S 111.5(10) . .
F10" C16S C13S 108.4(8) . .
F10S C16S C13S 113.4(4) . .
F11S C16S C13S 113.0(4) . .
F12S C16S C13S 114.8(3) . .
C18S C17S C22S 115.7(3) . .
C18S C17S B1S 122.5(3) . .
C22S C17S B1S 121.6(3) . .
C19S C18S C17S 122.1(3) . .
C19S C18S H18A 119.0 . .
C17S C18S H18A 119.0 . .
C20S C19S C18S 120.9(3) . .
C20S C19S C23S 119.3(3) . .
C18S C19S C23S 119.8(3) . .
C19S C20S C21S 118.1(3) . .
C19S C20S H20A 120.9 . .
C21S C20S H20A 120.9 . .
C20S C21S C22S 121.1(3) . .
C20S C21S C24S 119.1(3) . .
C22S C21S C24S 119.8(3) . .
C21S C22S C17S 122.1(3) . .
C21S C22S H22A 119.0 . .
C17S C22S H22A 119.0 . .
F13" C23S F14" 116.7(15) . .
F13" C23S F15" 105.0(15) . .
F14" C23S F15" 100.1(13) . .
F14S C23S F13S 107.1(6) . .
F14S C23S F15S 107.0(6) . .
F13S C23S F15S 103.5(5) . .
F13" C23S C19S 111.9(9) . .
F14" C23S C19S 110.3(8) . .
F15" C23S C19S 112.2(8) . .
F14S C23S C19S 112.1(4) . .
F13S C23S C19S 115.0(3) . .
F15S C23S C19S 111.4(4) . .
F18" C24S F16" 103.6(16) . .
F18" C24S F17" 101.8(13) . .
F16" C24S F17" 100.9(18) . .
F16S C24S F17S 106.8(6) . .
F16S C24S F18S 107.5(6) . .
F17S C24S F18S 104.5(5) . .
F18" C24S C21S 117.7(8) . .
F16S C24S C21S 113.0(4) . .
F16" C24S C21S 115.4(12) . .
F17" C24S C21S 115.2(9) . .
F17S C24S C21S 111.3(4) . .
F18S C24S C21S 113.1(4) . .
C30S C25S C26S 114.9(3) . .
C30S C25S B1S 122.8(3) . .
C26S C25S B1S 122.2(3) . .
C27S C26S C25S 123.2(3) . .
C27S C26S H26A 118.4 . .
C25S C26S H26A 118.4 . .
C28S C27S C26S 119.9(3) . .
C28S C27S C31S 119.6(3) . .
C26S C27S C31S 120.4(3) . .
C29S C28S C27S 118.5(3) . .
C29S C28S H28A 120.8 . .
C27S C28S H28A 120.8 . .
C28S C29S C30S 121.0(3) . .
C28S C29S C32S 121.0(3) . .
C30S C29S C32S 118.0(3) . .
C29S C30S C25S 122.5(3) . .
C29S C30S H30A 118.8 . .
C25S C30S H30A 118.8 . .
F19" C31S F21" 102.0(15) . .
F19" C31S F20" 117(2) . .
F21" C31S F20" 93(2) . .
F20S C31S F21S 109.4(7) . .
F20S C31S F19S 103.8(6) . .
F21S C31S F19S 106.0(5) . .
F19" C31S C27S 117.5(13) . .
F21" C31S C27S 111.8(12) . .
F20" C31S C27S 111.9(16) . .
F20S C31S C27S 113.6(5) . .
F21S C31S C27S 112.1(4) . .
F19S C31S C27S 111.5(5) . .
F23S C32S F24S 107.6(4) . .
F23S C32S F22S 103.6(4) . .
F24S C32S F22S 105.2(4) . .
F23S C32S C29S 112.9(3) . .
F24S C32S C29S 113.5(4) . .
F22S C32S C29S 113.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.060(3) .
Fe1 N1 2.142(3) .
Fe1 N2 2.188(3) .
Fe1 O1 2.189(2) .
Fe1 N4 2.201(3) .
Fe1 N3 2.209(3) .
S1 O3 1.390(6) .
S1 O2 1.410(3) 2_566
S1 O1 1.456(3) .
S1 C15 1.882(8) .
C15 F2 1.252(11) .
C15 F1 1.297(13) .
C15 F3 1.471(14) .
S1' O1 1.393(4) .
S1' O3' 1.412(15) .
S1' O2 1.438(5) 2_566
S1' C15' 1.807(16) .
C15' F2' 1.28(3) .
C15' F3' 1.40(3) .
C15' F1' 1.60(3) .
N1 C5 1.337(4) .
N1 C1 1.347(5) .
C1 C2 1.362(6) .
C1 H1A 0.9500 .
O2 S1 1.410(3) 2_566
O2 S1' 1.438(5) 2_566
N2 C6 1.477(5) .
N2 C14 1.480(5) .
N2 C7 1.500(4) .
C2 C3 1.358(8) .
C2 H2A 0.9500 .
N3 C9 1.482(4) .
N3 C10 1.485(5) .
N3 C8 1.487(5) .
C3 C4 1.370(8) .
C3 H3A 0.9500 .
N4 C12 1.486(5) .
N4 C11 1.488(5) .
N4 C13 1.510(6) .
C4 C5 1.403(6) .
C4 H4A 0.9500 .
C5 C6 1.490(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.514(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.524(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.493(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C1S C2S 1.397(4) .
C1S C6S 1.400(4) .
C1S B1S 1.640(4) .
B1S C17S 1.646(4) .
B1S C9S 1.648(4) .
B1S C25S 1.649(4) .
C2S C3S 1.388(4) .
C2S H2SA 0.9500 .
C3S C4S 1.385(4) .
C3S C7S 1.491(5) .
C4S C5S 1.383(5) .
C4S H4SA 0.9500 .
C5S C6S 1.383(5) .
C5S C8S 1.497(5) .
F1S C7S 1.334(5) .
F2S C7S 1.299(5) .
F3S C7S 1.350(5) .
F4S C8S 1.257(7) .
F5S C8S 1.321(7) .
F6S C8S 1.245(9) .
F1" C7S 1.315(14) .
F2" C7S 1.291(17) .
F3" C7S 1.183(15) .
F4" C8S 1.279(15) .
F5" C8S 1.384(12) .
F6" C8S 1.400(12) .
C6S H6SA 0.9500 .
F7S C15S 1.316(5) .
F8S C15S 1.296(5) .
C9S C10S 1.397(4) .
C9S C14S 1.400(4) .
F9S C15S 1.330(5) .
C10S C11S 1.391(4) .
C10S H10C 0.9500 .
C11S C12S 1.387(5) .
C11S C15S 1.499(5) .
C12S C13S 1.385(5) .
C12S H12D 0.9500 .
C13S C14S 1.392(4) .
C13S C16S 1.495(5) .
C14S H14C 0.9500 .
C16S F11" 1.172(17) .
C16S F12" 1.214(17) .
C16S F10" 1.285(15) .
C16S F10S 1.333(6) .
C16S F11S 1.338(6) .
C16S F12S 1.351(6) .
C17S C18S 1.401(4) .
C17S C22S 1.404(4) .
C18S C19S 1.393(4) .
C18S H18A 0.9500 .
C19S C20S 1.382(5) .
C19S C23S 1.504(5) .
C20S C21S 1.384(5) .
C20S H20A 0.9500 .
C21S C22S 1.388(4) .
C21S C24S 1.501(5) .
C22S H22A 0.9500 .
F22S C32S 1.320(5) .
F23S C32S 1.315(5) .
C23S F13" 1.218(17) .
C23S F14" 1.275(14) .
C23S F15" 1.275(15) .
C23S F14S 1.307(7) .
C23S F13S 1.307(6) .
C23S F15S 1.320(7) .
C24S F18" 1.241(17) .
C24S F16S 1.289(7) .
C24S F16" 1.31(2) .
C24S F17" 1.310(17) .
C24S F17S 1.322(6) .
C24S F18S 1.325(7) .
F24S C32S 1.316(5) .
C25S C30S 1.397(4) .
C25S C26S 1.401(4) .
C26S C27S 1.391(5) .
C26S H26A 0.9500 .
C27S C28S 1.386(5) .
C27S C31S 1.493(5) .
C28S C29S 1.377(5) .
C28S H28A 0.9500 .
C29S C30S 1.390(5) .
C29S C32S 1.504(5) .
C30S H30A 0.9500 .
C31S F19" 1.26(2) .
C31S F21" 1.28(3) .
C31S F20" 1.30(3) .
C31S F20S 1.302(8) .
C31S F21S 1.312(8) .
C31S F19S 1.366(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
O3 S1 C15 F2 -179.5(6) .
O2 S1 C15 F2 -57.5(7) 2_566
O1 S1 C15 F2 59.7(6) .
O3 S1 C15 F1 49.0(10) .
O2 S1 C15 F1 171.0(9) 2_566
O1 S1 C15 F1 -71.8(10) .
O3 S1 C15 F3 -52.9(7) .
O2 S1 C15 F3 69.1(7) 2_566
O1 S1 C15 F3 -173.7(5) .
O1 S1' C15' F2' -44.6(18) .
O3' S1' C15' F2' -173.6(16) .
O2 S1' C15' F2' 79.2(15) 2_566
O1 S1' C15' F3' 158.5(10) .
O3' S1' C15' F3' 29.4(14) .
O2 S1' C15' F3' -77.8(13) 2_566
O1 S1' C15' F1' 65.7(14) .
O3' S1' C15' F1' -63.4(13) .
O2 S1' C15' F1' -170.5(10) 2_566
O3' S1' O1 S1 176.5(8) .
O2 S1' O1 S1 -58.2(5) 2_566
C15' S1' O1 S1 56.9(9) .
O3' S1' O1 Fe1 -102.8(18) .
O2 S1' O1 Fe1 23(2) 2_566
C15' S1' O1 Fe1 137.6(14) .
O3 S1 O1 S1' -164.8(5) .
O2 S1 O1 S1' 58.4(3) 2_566
C15 S1 O1 S1' -49.7(4) .
O3 S1 O1 Fe1 35.5(5) .
O2 S1 O1 Fe1 -101.4(3) 2_566
C15 S1 O1 Fe1 150.5(4) .
C5 N1 C1 C2 0.1(6) .
Fe1 N1 C1 C2 -176.9(3) .
N1 C1 C2 C3 0.6(7) .
C1 C2 C3 C4 -1.2(7) .
C2 C3 C4 C5 1.2(7) .
C1 N1 C5 C4 -0.1(5) .
Fe1 N1 C5 C4 177.2(3) .
C1 N1 C5 C6 -177.9(3) .
Fe1 N1 C5 C6 -0.5(4) .
C3 C4 C5 N1 -0.5(6) .
C3 C4 C5 C6 177.0(4) .
C14 N2 C6 C5 153.9(3) .
C7 N2 C6 C5 -78.7(4) .
Fe1 N2 C6 C5 40.4(3) .
N1 C5 C6 N2 -28.2(4) .
C4 C5 C6 N2 154.1(3) .
C6 N2 C7 C8 101.2(4) .
C14 N2 C7 C8 -131.0(4) .
Fe1 N2 C7 C8 -15.5(4) .
C9 N3 C8 C7 -168.9(3) .
C10 N3 C8 C7 68.5(4) .
Fe1 N3 C8 C7 -48.8(3) .
N2 C7 C8 N3 45.1(4) .
C9 N3 C10 C11 105.3(4) .
C8 N3 C10 C11 -133.2(4) .
Fe1 N3 C10 C11 -19.6(4) .
C12 N4 C11 C10 -172.9(4) .
C13 N4 C11 C10 64.2(4) .
Fe1 N4 C11 C10 -51.8(4) .
N3 C10 C11 N4 50.3(5) .
C12 N4 C13 C14 104.4(4) .
C11 N4 C13 C14 -133.0(4) .
Fe1 N4 C13 C14 -20.9(4) .
C6 N2 C14 C13 -164.7(3) .
C7 N2 C14 C13 68.2(4) .
Fe1 N2 C14 C13 -50.5(4) .
N4 C13 C14 N2 49.5(5) .
C2S C1S B1S C17S -140.7(3) .
C6S C1S B1S C17S 44.0(4) .
C2S C1S B1S C9S -21.4(4) .
C6S C1S B1S C9S 163.3(3) .
C2S C1S B1S C25S 98.2(3) .
C6S C1S B1S C25S -77.0(3) .
C6S C1S C2S C3S 0.8(4) .
B1S C1S C2S C3S -174.7(3) .
C1S C2S C3S C4S 0.2(5) .
C1S C2S C3S C7S -180.0(3) .
C2S C3S C4S C5S -1.0(5) .
C7S C3S C4S C5S 179.1(3) .
C3S C4S C5S C6S 0.8(6) .
C3S C4S C5S C8S -179.2(4) .
C4S C5S C6S C1S 0.3(6) .
C8S C5S C6S C1S -179.8(4) .
C2S C1S C6S C5S -1.0(5) .
B1S C1S C6S C5S 174.7(3) .
C4S C3S C7S F3" 47.7(14) .
C2S C3S C7S F3" -132.2(14) .
C4S C3S C7S F2" -69.6(17) .
C2S C3S C7S F2" 110.6(17) .
C4S C3S C7S F2S -118.1(6) .
C2S C3S C7S F2S 62.0(6) .
C4S C3S C7S F1" 175.9(19) .
C2S C3S C7S F1" -4.0(19) .
C4S C3S C7S F1S 120.6(4) .
C2S C3S C7S F1S -59.3(5) .
C4S C3S C7S F3S 5.4(6) .
C2S C3S C7S F3S -174.4(4) .
C4S C5S C8S F6S -108.9(8) .
C6S C5S C8S F6S 71.2(9) .
C4S C5S C8S F4S 17.5(10) .
C6S C5S C8S F4S -162.5(8) .
C4S C5S C8S F4" 59.5(10) .
C6S C5S C8S F4" -120.5(8) .
C4S C5S C8S F5S 136.8(5) .
C6S C5S C8S F5S -43.2(7) .
C4S C5S C8S F5" -150.9(7) .
C6S C5S C8S F5" 29.1(9) .
C4S C5S C8S F6" -53.5(8) .
C6S C5S C8S F6" 126.5(6) .
C1S B1S C9S C10S -101.1(3) .
C17S B1S C9S C10S 19.8(4) .
C25S B1S C9S C10S 139.6(3) .
C1S B1S C9S C14S 74.5(3) .
C17S B1S C9S C14S -164.7(3) .
C25S B1S C9S C14S -44.9(4) .
C14S C9S C10S C11S -0.1(4) .
B1S C9S C10S C11S 175.7(3) .
C9S C10S C11S C12S -1.2(5) .
C9S C10S C11S C15S 177.1(3) .
C10S C11S C12S C13S 1.3(5) .
C15S C11S C12S C13S -177.0(3) .
C11S C12S C13S C14S -0.1(5) .
C11S C12S C13S C16S -178.9(3) .
C12S C13S C14S C9S -1.2(5) .
C16S C13S C14S C9S 177.6(3) .
C10S C9S C14S C13S 1.2(4) .
B1S C9S C14S C13S -174.6(3) .
C12S C11S C15S F8S 86.7(5) .
C10S C11S C15S F8S -91.6(4) .
C12S C11S C15S F7S -148.3(4) .
C10S C11S C15S F7S 33.4(5) .
C12S C11S C15S F9S -31.2(5) .
C10S C11S C15S F9S 150.5(3) .
C12S C13S C16S F11" 149.5(14) .
C14S C13S C16S F11" -29.3(14) .
C12S C13S C16S F12" -89.3(15) .
C14S C13S C16S F12" 91.9(15) .
C12S C13S C16S F10" 23.4(13) .
C14S C13S C16S F10" -155.4(13) .
C12S C13S C16S F10S -47.9(6) .
C14S C13S C16S F10S 133.2(5) .
C12S C13S C16S F11S 72.0(5) .
C14S C13S C16S F11S -106.8(5) .
C12S C13S C16S F12S -169.4(4) .
C14S C13S C16S F12S 11.8(6) .
C1S B1S C17S C18S -151.6(3) .
C9S B1S C17S C18S 88.2(3) .
C25S B1S C17S C18S -31.2(4) .
C1S B1S C17S C22S 33.5(4) .
C9S B1S C17S C22S -86.7(3) .
C25S B1S C17S C22S 153.9(3) .
C22S C17S C18S C19S 0.8(4) .
B1S C17S C18S C19S -174.4(3) .
C17S C18S C19S C20S -1.5(5) .
C17S C18S C19S C23S 179.1(3) .
C18S C19S C20S C21S 0.8(5) .
C23S C19S C20S C21S -179.8(3) .
C19S C20S C21S C22S 0.5(5) .
C19S C20S C21S C24S -178.5(3) .
C20S C21S C22S C17S -1.2(5) .
C24S C21S C22S C17S 177.8(3) .
C18S C17S C22S C21S 0.6(4) .
B1S C17S C22S C21S 175.8(3) .
C20S C19S C23S F13" -124.4(17) .
C18S C19S C23S F13" 55.0(17) .
C20S C19S C23S F14" 103.9(13) .
C18S C19S C23S F14" -76.7(13) .
C20S C19S C23S F15" -6.7(16) .
C18S C19S C23S F15" 172.6(15) .
C20S C19S C23S F14S 54.4(9) .
C18S C19S C23S F14S -126.2(8) .
C20S C19S C23S F13S 177.1(5) .
C18S C19S C23S F13S -3.5(7) .
C20S C19S C23S F15S -65.5(7) .
C18S C19S C23S F15S 113.9(7) .
C20S C21S C24S F18" -176.7(12) .
C22S C21S C24S F18" 4.3(13) .
C20S C21S C24S F16S -14.4(7) .
C22S C21S C24S F16S 166.5(6) .
C20S C21S C24S F16" -54(2) .
C22S C21S C24S F16" 127(2) .
C20S C21S C24S F17" 63.2(15) .
C22S C21S C24S F17" -115.8(14) .
C20S C21S C24S F17S 105.7(5) .
C22S C21S C24S F17S -73.3(6) .
C20S C21S C24S F18S -136.9(6) .
C22S C21S C24S F18S 44.0(7) .
C1S B1S C25S C30S 21.2(4) .
C17S B1S C25S C30S -100.3(3) .
C9S B1S C25S C30S 141.0(3) .
C1S B1S C25S C26S -161.5(3) .
C17S B1S C25S C26S 77.0(3) .
C9S B1S C25S C26S -41.7(4) .
C30S C25S C26S C27S 1.5(5) .
B1S C25S C26S C27S -175.9(3) .
C25S C26S C27S C28S -1.0(5) .
C25S C26S C27S C31S 176.4(3) .
C26S C27S C28S C29S 0.0(5) .
C31S C27S C28S C29S -177.4(4) .
C27S C28S C29S C30S 0.4(5) .
C27S C28S C29S C32S -178.6(4) .
C28S C29S C30S C25S 0.2(5) .
C32S C29S C30S C25S 179.2(3) .
C26S C25S C30S C29S -1.1(5) .
B1S C25S C30S C29S 176.3(3) .
C28S C27S C31S F19" 1.0(16) .
C26S C27S C31S F19" -176.4(16) .
C28S C27S C31S F21" 118.4(13) .
C26S C27S C31S F21" -59.0(14) .
C28S C27S C31S F20" -139.3(17) .
C26S C27S C31S F20" 43.3(18) .
C28S C27S C31S F20S -154.2(7) .
C26S C27S C31S F20S 28.4(8) .
C28S C27S C31S F21S 81.3(7) .
C26S C27S C31S F21S -96.1(7) .
C28S C27S C31S F19S -37.3(6) .
C26S C27S C31S F19S 145.3(5) .
C28S C29S C32S F23S -132.2(4) .
C30S C29S C32S F23S 48.8(6) .
C28S C29S C32S F24S -9.4(6) .
C30S C29S C32S F24S 171.6(4) .
C28S C29S C32S F22S 110.5(5) .
C30S C29S C32S F22S -68.5(5) .
