#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/73/4107359.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_4107359
loop_
_publ_author_name
'Ming Fang'
'Scott R. Wilson'
'Kenneth S. Suslick'
_publ_contact_author
; 
Scott R. Wilson 
University of Illinois 
School of Chemical Sciences, Box 59-1 
505 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       srwilson@uiuc.edu
_publ_contact_author_fax         '1  217 244 8068'
_publ_contact_author_phone       '1  217 244 1708'
_publ_section_title
;
 A Four-Coordinate Fe(III) Porphyrin Cation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1134
_journal_page_last               1135
_journal_paper_doi               10.1021/ja078061l
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C117 H188 F3 Fe N4 O11 S Si8'
_chemical_formula_sum            'C117 H188 F3 Fe N4 O11 S Si8'
_chemical_formula_weight         2196.34
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
; 
2007-01-04   text and data added, mf 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.497(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.42(2)
_cell_length_b                   14.532(8)
_cell_length_c                   29.733(17)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.27
_cell_volume                     12613(12)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Siemens Platform/CCD'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  g53oas
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            65286
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_time  205
_diffrn_standards_number         173
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.8981
_exptl_absorpt_correction_T_min  0.8537
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_description       prism
_exptl_crystal_F_000             4748
_exptl_crystal_id                g53oas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.4 mm cryo-loop (Hampton Research) with the (0 1 0) scattering planes 
roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         11563
_refine_ls_number_restraints     487
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+18.7546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                8001
_reflns_number_total             11563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja078061l-file004.cif
_cod_data_source_block           g53oas
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4107359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.60695(4) 0.2500 0.03063(15) Uani 1 2 d SU . .
Si1 Si -0.13931(4) 0.80559(8) 0.00831(5) 0.0671(3) Uani 1 1 d U A .
Si2 Si -0.04892(4) 0.29837(7) 0.05812(4) 0.0577(3) Uani 1 1 d DU . .
Si3 Si 0.14783(3) 0.82546(7) 0.22334(4) 0.0573(3) Uani 1 1 d U . .
Si4 Si 0.17272(3) 0.30486(7) 0.30530(5) 0.0602(3) Uani 1 1 d U . .
O1 O -0.10571(7) 0.71329(15) 0.03459(8) 0.0522(5) Uani 1 1 d U A .
O2 O -0.04712(8) 0.41185(15) 0.06387(9) 0.0558(6) Uani 1 1 d U B .
O3 O 0.14433(7) 0.72831(15) 0.25098(10) 0.0581(6) Uani 1 1 d U . .
O4 O 0.15945(7) 0.41559(14) 0.30137(9) 0.0512(5) Uani 1 1 d U . .
N1 N 0.02192(7) 0.57912(15) 0.20058(9) 0.0328(5) Uani 1 1 d U B .
N2 N -0.06506(7) 0.57618(15) 0.18473(9) 0.0326(5) Uani 1 1 d U B .
C1 C 0.06680(9) 0.57518(18) 0.21580(11) 0.0345(6) Uani 1 1 d U . .
C2 C 0.06758(9) 0.5686(2) 0.16834(12) 0.0415(7) Uani 1 1 d U B .
H2A H 0.0942 0.5644 0.1680 0.050 Uiso 1 1 calc R . .
C3 C 0.02393(10) 0.5694(2) 0.12431(12) 0.0421(7) Uani 1 1 d U . .
H3A H 0.0141 0.5667 0.0872 0.050 Uiso 1 1 calc R B .
C4 C -0.00482(9) 0.57506(18) 0.14375(11) 0.0345(6) Uani 1 1 d U B .
C5 C -0.05272(9) 0.57102(18) 0.11042(11) 0.0349(6) Uani 1 1 d U . .
C6 C -0.08006(9) 0.56928(19) 0.13048(11) 0.0359(6) Uani 1 1 d U B .
C7 C -0.12895(9) 0.5590(2) 0.09701(12) 0.0443(7) Uani 1 1 d U . .
H7A H -0.1476 0.5516 0.0585 0.053 Uiso 1 1 calc R B .
C8 C -0.14345(9) 0.5618(2) 0.12978(12) 0.0438(7) Uani 1 1 d U B .
H8A H -0.1744 0.5575 0.1186 0.053 Uiso 1 1 calc R . .
C9 C -0.10444(9) 0.57241(19) 0.18463(11) 0.0355(6) Uani 1 1 d U . .
C10 C 0.10597(9) 0.57442(19) 0.26958(11) 0.0360(6) Uani 1 1 d U . .
C21 C -0.07572(9) 0.5625(2) 0.04982(11) 0.0382(6) Uani 1 1 d U B .
C22 C -0.10164(10) 0.6343(2) 0.01323(12) 0.0433(7) Uani 1 1 d U . .
C23 C -0.12198(11) 0.6230(2) -0.04234(13) 0.0538(8) Uani 1 1 d U B .
H23A H -0.1394 0.6718 -0.0668 0.065 Uiso 1 1 calc R . .
C24 C -0.11714(13) 0.5421(3) -0.06227(13) 0.0603(9) Uani 1 1 d U . .
H24A H -0.1312 0.5354 -0.1004 0.072 Uiso 1 1 calc R B .
C25 C -0.09221(12) 0.4708(2) -0.02784(13) 0.0569(8) Uani 1 1 d U B .
H25A H -0.0889 0.4151 -0.0420 0.068 Uiso 1 1 calc R . .
C26 C -0.07185(10) 0.4804(2) 0.02789(12) 0.0456(7) Uani 1 1 d U . .
C27 C -0.19987(15) 0.7704(4) -0.04859(18) 0.0943(14) Uani 1 1 d U . .
H27A H -0.1993 0.7566 -0.0812 0.113 Uiso 1 1 calc R . .
C28 C -0.2336(2) 0.8502(5) -0.0648(2) 0.143(3) Uani 1 1 d U . .
H28A H -0.2625 0.8359 -0.0996 0.214 Uiso 1 1 calc R . .
H28B H -0.2205 0.9065 -0.0688 0.214 Uiso 1 1 calc R . .
H28C H -0.2393 0.8592 -0.0365 0.214 Uiso 1 1 calc R . .
C29 C -0.21611(16) 0.6836(4) -0.0362(2) 0.1136(19) Uani 1 1 d U . .
H29A H -0.2479 0.6708 -0.0663 0.170 Uiso 1 1 calc R . .
H29B H -0.2144 0.6920 -0.0024 0.170 Uiso 1 1 calc R . .
H29C H -0.1966 0.6318 -0.0320 0.170 Uiso 1 1 calc R . .
C30 C -0.1340(2) 0.8559(3) 0.0695(2) 0.1125(16) Uani 1 1 d DU . .
H30A H -0.1003 0.8572 0.0980 0.135 Uiso 0.578(10) 1 calc PR A 1
H30B H -0.1637 0.8297 0.0602 0.135 Uiso 0.422(10) 1 calc PR A 2
C31 C -0.1488(3) 0.9537(4) 0.0656(3) 0.137(2) Uani 1 1 d DU A .
H31A H -0.1506 0.9680 0.0965 0.205 Uiso 1 1 calc R . .
H31B H -0.1789 0.9626 0.0314 0.205 Uiso 1 1 calc R . .
H31C H -0.1265 0.9947 0.0662 0.205 Uiso 1 1 calc R . .
C32 C -0.1524(5) 0.7975(6) 0.0933(5) 0.116(3) Uani 0.578(10) 1 d PDU A 1
H32A H -0.1413 0.8201 0.1299 0.174 Uiso 0.578(10) 1 calc PR A 1
H32B H -0.1422 0.7339 0.0958 0.174 Uiso 0.578(10) 1 calc PR A 1
H32C H -0.1860 0.7998 0.0702 0.174 Uiso 0.578(10) 1 calc PR A 1
C33 C -0.11591(19) 0.8890(3) -0.0177(2) 0.0894(13) Uani 1 1 d U . .
H33A H -0.1326 0.9480 -0.0235 0.107 Uiso 1 1 calc R A .
C34 C -0.0654(2) 0.9095(3) 0.0264(3) 0.1082(16) Uani 1 1 d U A .
H34A H -0.0543 0.9569 0.0132 0.162 Uiso 1 1 calc R . .
H34B H -0.0473 0.8533 0.0347 0.162 Uiso 1 1 calc R . .
H34C H -0.0624 0.9315 0.0594 0.162 Uiso 1 1 calc R . .
C35 C -0.1224(2) 0.8684(4) -0.0712(2) 0.1118(18) Uani 1 1 d U A .
H35A H -0.1123 0.9213 -0.0823 0.168 Uiso 1 1 calc R . .
H35B H -0.1549 0.8562 -0.0990 0.168 Uiso 1 1 calc R . .
H35C H -0.1042 0.8142 -0.0671 0.168 Uiso 1 1 calc R . .
C36 C -0.0160(2) 0.2604(3) 0.13090(18) 0.0978(16) Uani 1 1 d U . .
H36 H 0.0149 0.2587 0.1373 0.117 Uiso 1 1 calc R . .
C37 C -0.0060(3) 0.3330(4) 0.1708(2) 0.137(3) Uani 1 1 d U . .
H37A H 0.0146 0.3086 0.2078 0.205 Uiso 1 1 calc R . .
H37B H -0.0346 0.3537 0.1655 0.205 Uiso 1 1 calc R . .
H37C H 0.0088 0.3851 0.1656 0.205 Uiso 1 1 calc R . .
C38 C -0.0175(3) 0.1642(4) 0.1439(3) 0.150(3) Uani 1 1 d U . .
H38A H 0.0099 0.1498 0.1801 0.225 Uiso 1 1 calc R . .
H38B H -0.0184 0.1245 0.1166 0.225 Uiso 1 1 calc R . .
H38C H -0.0449 0.1535 0.1437 0.225 Uiso 1 1 calc R . .
C39 C -0.11247(16) 0.2652(3) 0.0170(2) 0.0870(13) Uani 1 1 d U . .
H39A H -0.1262 0.2947 -0.0195 0.104 Uiso 1 1 calc R . .
C40 C -0.1219(2) 0.1653(4) 0.0053(3) 0.135(2) Uani 1 1 d U . .
H40A H -0.1547 0.1560 -0.0222 0.202 Uiso 1 1 calc R . .
H40B H -0.1127 0.1326 0.0388 0.202 Uiso 1 1 calc R . .
H40C H -0.1045 0.1415 -0.0087 0.202 Uiso 1 1 calc R . .
C41 C -0.1373(2) 0.3080(5) 0.0394(3) 0.139(3) Uani 1 1 d U . .
H41A H -0.1703 0.2990 0.0134 0.208 Uiso 1 1 calc R . .
H41B H -0.1305 0.3740 0.0451 0.208 Uiso 1 1 calc R . .
H41C H -0.1272 0.2788 0.0742 0.208 Uiso 1 1 calc R . .
C42 C -0.02337(18) 0.2612(3) 0.0206(2) 0.0894(13) Uani 1 1 d U . .
H42A H -0.0485 0.2671 -0.0191 0.107 Uiso 1 1 calc R . .
C43 C 0.01386(19) 0.3237(4) 0.0300(3) 0.118(2) Uani 1 1 d U . .
H43A H 0.0256 0.3018 0.0090 0.177 Uiso 1 1 calc R . .
H43B H 0.0387 0.3242 0.0689 0.177 Uiso 1 1 calc R . .
H43C H 0.0017 0.3862 0.0183 0.177 Uiso 1 1 calc R . .
C44 C -0.0091(3) 0.1598(4) 0.0294(3) 0.148(3) Uani 1 1 d U . .
H44A H 0.0000 0.1426 0.0049 0.221 Uiso 1 1 calc R . .
H44B H -0.0349 0.1215 0.0216 0.221 Uiso 1 1 calc R . .
H44C H 0.0168 0.1504 0.0674 0.221 Uiso 1 1 calc R . .
C45 C 0.15214(9) 0.5727(2) 0.27857(11) 0.0380(6) Uani 1 1 d U . .
C46 C 0.17071(10) 0.6513(2) 0.27039(13) 0.0467(7) Uani 1 1 d U B .
C47 C 0.21449(11) 0.6498(2) 0.28190(16) 0.0570(9) Uani 1 1 d U . .
H47A H 0.2270 0.7039 0.2773 0.068 Uiso 1 1 calc R B .
C48 C 0.23966(11) 0.5705(2) 0.29979(16) 0.0604(9) Uani 1 1 d U B .
H48A H 0.2695 0.5699 0.3073 0.073 Uiso 1 1 calc R . .
C49 C 0.22218(10) 0.4915(2) 0.30702(15) 0.0559(9) Uani 1 1 d U . .
H49A H 0.2400 0.4368 0.3196 0.067 Uiso 1 1 calc R B .
C50 C 0.17839(9) 0.4925(2) 0.29575(12) 0.0425(7) Uani 1 1 d U B .
C51 C 0.18834(13) 0.9094(3) 0.27784(17) 0.0688(10) Uani 1 1 d U . .
H51A H 0.1798 0.9712 0.2599 0.083 Uiso 1 1 calc R . .
C52 C 0.17926(19) 0.9146(3) 0.3220(2) 0.0976(15) Uani 1 1 d U . .
H52A H 0.1983 0.9630 0.3482 0.146 Uiso 1 1 calc R . .
H52B H 0.1867 0.8554 0.3410 0.146 Uiso 1 1 calc R . .
H52C H 0.1469 0.9288 0.3053 0.146 Uiso 1 1 calc R . .
C53 C 0.23905(15) 0.8988(3) 0.3028(2) 0.0953(15) Uani 1 1 d U . .
H53A H 0.2559 0.9491 0.3286 0.143 Uiso 1 1 calc R . .
H53B H 0.2444 0.9005 0.2739 0.143 Uiso 1 1 calc R . .
H53C H 0.2497 0.8398 0.3221 0.143 Uiso 1 1 calc R . .
C54 C 0.16756(14) 0.8025(3) 0.17738(17) 0.0729(11) Uani 1 1 d U . .
H54A H 0.2015 0.7945 0.2019 0.087 Uiso 1 1 calc R . .
C55 C 0.15919(17) 0.8866(4) 0.1416(2) 0.0977(15) Uani 1 1 d U . .
H55A H 0.1750 0.8780 0.1235 0.147 Uiso 1 1 calc R . .
H55B H 0.1710 0.9419 0.1644 0.147 Uiso 1 1 calc R . .
H55C H 0.1262 0.8936 0.1140 0.147 Uiso 1 1 calc R . .
C56 C 0.14851(17) 0.7136(3) 0.1432(2) 0.0929(14) Uani 1 1 d U . .
H56A H 0.1611 0.7063 0.1213 0.139 Uiso 1 1 calc R . .
H56B H 0.1150 0.7173 0.1189 0.139 Uiso 1 1 calc R . .
H56C H 0.1573 0.6606 0.1676 0.139 Uiso 1 1 calc R . .
C57 C 0.08776(14) 0.8704(3) 0.1876(2) 0.0820(13) Uani 1 1 d U . .
H57A H 0.0799 0.8648 0.2149 0.098 Uiso 1 1 calc R . .
C58 C 0.08070(18) 0.9714(3) 0.1716(3) 0.121(2) Uani 1 1 d U . .
H58A H 0.0479 0.9854 0.1494 0.181 Uiso 1 1 calc R . .
H58B H 0.0935 0.9844 0.1505 0.181 Uiso 1 1 calc R . .
H58C H 0.0962 1.0095 0.2046 0.181 Uiso 1 1 calc R . .
C59 C 0.05288(17) 0.8141(4) 0.1402(3) 0.173(4) Uani 1 1 d U . .
H59A H 0.0223 0.8295 0.1310 0.259 Uiso 1 1 calc R . .
H59B H 0.0590 0.7487 0.1495 0.259 Uiso 1 1 calc R . .
H59C H 0.0542 0.8272 0.1088 0.259 Uiso 1 1 calc R . .
C60 C 0.22764(16) 0.2827(3) 0.3733(2) 0.0962(14) Uani 1 1 d U . .
H60A H 0.2514 0.3180 0.3724 0.115 Uiso 1 1 calc R . .
C61 C 0.2275(2) 0.3238(6) 0.4195(2) 0.153(3) Uani 1 1 d U . .
H61A H 0.2574 0.3140 0.4539 0.230 Uiso 1 1 calc R . .
H61B H 0.2036 0.2942 0.4216 0.230 Uiso 1 1 calc R . .
H61C H 0.2213 0.3899 0.4133 0.230 Uiso 1 1 calc R . .
C62 C 0.2438(3) 0.1836(5) 0.3829(4) 0.222(5) Uani 1 1 d U . .
H62A H 0.2770 0.1815 0.4103 0.333 Uiso 1 1 calc R . .
H62B H 0.2366 0.1568 0.3487 0.333 Uiso 1 1 calc R . .
H62C H 0.2283 0.1485 0.3961 0.333 Uiso 1 1 calc R . .
C63 C 0.12085(18) 0.2494(3) 0.2951(3) 0.1001(16) Uani 1 1 d U . .
H63A H 0.0993 0.2504 0.2544 0.120 Uiso 1 1 calc R . .
C64 C 0.1235(3) 0.1484(4) 0.3067(4) 0.184(4) Uani 1 1 d U . .
H64A H 0.0942 0.1273 0.2993 0.276 Uiso 1 1 calc R . .
H64B H 0.1480 0.1370 0.3451 0.276 Uiso 1 1 calc R . .
H64C H 0.1302 0.1149 0.2833 0.276 Uiso 1 1 calc R . .
C65 C 0.0965(2) 0.3042(5) 0.3107(4) 0.166(3) Uani 1 1 d U . .
H65A H 0.0688 0.2714 0.3017 0.249 Uiso 1 1 calc R . .
H65B H 0.0878 0.3629 0.2910 0.249 Uiso 1 1 calc R . .
H65C H 0.1161 0.3158 0.3501 0.249 Uiso 1 1 calc R . .
C66 C 0.17891(17) 0.2786(3) 0.2467(2) 0.0833(12) Uani 1 1 d U . .
H66A H 0.2093 0.3037 0.2578 0.100 Uiso 1 1 calc R . .
C67 C 0.1794(3) 0.1785(4) 0.2358(3) 0.161(3) Uani 1 1 d U . .
H67A H 0.1878 0.1705 0.2098 0.242 Uiso 1 1 calc R . .
H67B H 0.1489 0.1524 0.2204 0.242 Uiso 1 1 calc R . .
H67C H 0.2018 0.1469 0.2700 0.242 Uiso 1 1 calc R . .
C68 C 0.1432(3) 0.3272(5) 0.1944(2) 0.138(2) Uani 1 1 d U . .
H68A H 0.1495 0.3163 0.1668 0.206 Uiso 1 1 calc R . .
H68B H 0.1443 0.3934 0.2013 0.206 Uiso 1 1 calc R . .
H68C H 0.1128 0.3034 0.1814 0.206 Uiso 1 1 calc R . .
O5 O -0.0009(7) 0.7425(8) 0.2477(8) 0.051(2) Uani 0.291(2) 1 d PDU B 1
O6 O 0.0273(3) 0.8126(8) 0.3315(3) 0.072(2) Uani 0.291(2) 1 d PDU B 1
O7 O 0.0717(3) 0.8110(7) 0.2929(4) 0.068(2) Uani 0.291(2) 1 d PDU B 1
S1 S 0.02802(10) 0.81158(19) 0.28434(13) 0.0553(9) Uani 0.291(2) 1 d PDU B 1
C69 C 0.0019(4) 0.9198(5) 0.2496(4) 0.085(2) Uani 0.291(2) 1 d PDU B 1
F1 F 0.0004(4) 0.9284(8) 0.2044(4) 0.087(2) Uani 0.291(2) 1 d PDU B 1
F2 F -0.0392(3) 0.9318(8) 0.2393(5) 0.092(3) Uani 0.291(2) 1 d PDU B 1
F3 F 0.0283(4) 0.9864(6) 0.2838(5) 0.111(3) Uani 0.291(2) 1 d PDU B 1
O8 O 0.0055(7) 0.7406(12) 0.2563(9) 0.051(3) Uani 0.209(2) 1 d PDU B 2
O9 O 0.0065(4) 0.8176(11) 0.3267(3) 0.073(3) Uani 0.209(2) 1 d PDU B 2
O10 O -0.0622(3) 0.8060(10) 0.2367(5) 0.068(3) Uani 0.209(2) 1 d PDU B 2
S2 S -0.01371(15) 0.8113(3) 0.27001(18) 0.0590(12) Uani 0.209(2) 1 d PDU B 2
C70 C 0.0023(4) 0.9175(7) 0.2521(5) 0.089(3) Uani 0.209(2) 1 d PDU B 2
F4 F -0.0142(5) 0.9141(11) 0.1996(5) 0.094(3) Uani 0.209(2) 1 d PDU B 2
F5 F 0.0476(4) 0.9245(11) 0.2837(6) 0.094(3) Uani 0.209(2) 1 d PDU B 2
F6 F -0.0158(5) 0.9866(8) 0.2631(7) 0.114(3) Uani 0.209(2) 1 d PDU B 2
C71 C -0.1071(6) 0.8135(8) 0.1232(4) 0.124(4) Uani 0.422(10) 1 d PDU A 2
H71A H -0.1144 0.8429 0.1471 0.187 Uiso 0.422(10) 1 calc PR A 2
H71B H -0.0744 0.8212 0.1387 0.187 Uiso 0.422(10) 1 calc PR A 2
H71C H -0.1144 0.7478 0.1200 0.187 Uiso 0.422(10) 1 calc PR A 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'
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'
Si Si 0.0817 0.0704 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.3000
0.00 -1.00 0.00 0.3600
0.00 1.00 0.00 0.3600
1.00 0.00 0.00 0.2800
-1.00 0.00 0.00 0.2800
0.00 0.00 1.00 0.1200
-1.00 -1.00 1.00 0.2800
-1.00 1.00 0.00 0.3000
-1.00 1.00 4.00 0.1900
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
O8 Fe1 O5 6.6(8) . .
O8 Fe1 N2 107.7(6) . .
O5 Fe1 N2 101.4(5) . .
O8 Fe1 N2 97.4(6) . 2
O5 Fe1 N2 103.8(5) . 2
N2 Fe1 N2 154.83(12) . 2
O8 Fe1 N1 100.7(6) . 2
O5 Fe1 N1 102.5(8) . 2
N2 Fe1 N1 87.51(10) . 2
N2 Fe1 N1 87.57(10) 2 2
O8 Fe1 N1 102.0(6) . .
O5 Fe1 N1 100.2(8) . .
N2 Fe1 N1 87.57(10) . .
N2 Fe1 N1 87.51(10) 2 .
N1 Fe1 N1 157.29(12) 2 .
O1 Si1 C33 110.51(18) . .
O1 Si1 C30 101.98(18) . .
C33 Si1 C30 109.1(3) . .
O1 Si1 C27 110.32(19) . .
C33 Si1 C27 110.3(2) . .
C30 Si1 C27 114.3(3) . .
O2 Si2 C36 102.26(17) . .
O2 Si2 C42 110.22(17) . .
C36 Si2 C42 114.2(3) . .
O2 Si2 C39 106.20(17) . .
C36 Si2 C39 113.7(3) . .
C42 Si2 C39 109.7(2) . .
O3 Si3 C57 101.31(16) . .
O3 Si3 C51 110.91(17) . .
C57 Si3 C51 109.2(2) . .
O3 Si3 C54 111.61(16) . .
C57 Si3 C54 114.7(2) . .
C51 Si3 C54 108.91(19) . .
O4 Si4 C63 101.15(17) . .
O4 Si4 C60 108.77(19) . .
C63 Si4 C60 115.2(3) . .
O4 Si4 C66 107.64(16) . .
C63 Si4 C66 112.0(2) . .
C60 Si4 C66 111.3(2) . .
C22 O1 Si1 134.3(2) . .
C26 O2 Si2 132.8(2) . .
C46 O3 Si3 132.8(2) . .
C50 O4 Si4 131.61(19) . .
C1 N1 C4 105.1(2) . .
C1 N1 Fe1 127.09(17) . .
C4 N1 Fe1 127.08(17) . .
C6 N2 C9 105.7(2) . .
C6 N2 Fe1 126.93(17) . .
C9 N2 Fe1 126.65(18) . .
N1 C1 C10 125.7(2) . .
N1 C1 C2 109.9(2) . .
C10 C1 C2 124.4(2) . .
C3 C2 C1 107.8(3) . .
C3 C2 H2A 126.1 . .
C1 C2 H2A 126.1 . .
C2 C3 C4 107.2(3) . .
C2 C3 H3A 126.4 . .
C4 C3 H3A 126.4 . .
N1 C4 C5 125.4(2) . .
N1 C4 C3 110.0(2) . .
C5 C4 C3 124.5(3) . .
C6 C5 C4 123.6(3) . .
C6 C5 C21 118.3(2) . .
C4 C5 C21 117.9(2) . .
N2 C6 C5 126.5(2) . .
N2 C6 C7 109.3(2) . .
C5 C6 C7 124.2(3) . .
C8 C7 C6 107.6(3) . .
C8 C7 H7A 126.2 . .
C6 C7 H7A 126.2 . .
C7 C8 C9 108.2(3) . .
C7 C8 H8A 125.9 . .
C9 C8 H8A 125.9 . .
C10 C9 N2 126.1(2) 2 .
C10 C9 C8 124.7(3) 2 .
N2 C9 C8 109.1(2) . .
C9 C10 C1 123.6(2) 2 .
C9 C10 C45 117.9(2) 2 .
C1 C10 C45 118.5(2) . .
C26 C21 C22 117.6(3) . .
C26 C21 C5 119.8(3) . .
C22 C21 C5 122.5(3) . .
O1 C22 C23 122.4(3) . .
O1 C22 C21 117.4(3) . .
C23 C22 C21 120.2(3) . .
C24 C23 C22 120.6(3) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C25 C24 C23 120.8(3) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C25 C26 119.6(3) . .
C24 C25 H25A 120.2 . .
C26 C25 H25A 120.2 . .
O2 C26 C25 122.2(3) . .
O2 C26 C21 116.6(3) . .
C25 C26 C21 121.2(3) . .
C29 C27 C28 111.8(5) . .
C29 C27 Si1 113.6(3) . .
C28 C27 Si1 111.2(5) . .
C29 C27 H27A 106.6 . .
C28 C27 H27A 106.6 . .
Si1 C27 H27A 106.6 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C71 C30 C31 118.1(6) . .
C32 C30 C31 110.7(5) . .
C71 C30 Si1 123.0(5) . .
C32 C30 Si1 114.5(5) . .
C31 C30 Si1 117.3(4) . .
C32 C30 H30A 104.2 . .
C31 C30 H30A 104.2 . .
Si1 C30 H30A 104.2 . .
C71 C30 H30B 94.2 . .
C31 C30 H30B 94.2 . .
Si1 C30 H30B 94.2 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
C35 C33 C34 110.5(4) . .
C35 C33 Si1 118.2(4) . .
C34 C33 Si1 110.4(3) . .
C35 C33 H33A 105.6 . .
C34 C33 H33A 105.6 . .
Si1 C33 H33A 105.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C37 120.1(5) . .
C38 C36 Si2 119.8(4) . .
C37 C36 Si2 115.4(3) . .
C38 C36 H36 97.2 . .
C37 C36 H36 97.2 . .
Si2 C36 H36 97.2 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 C41 113.5(5) . .
C40 C39 Si2 114.9(4) . .
C41 C39 Si2 112.5(4) . .
C40 C39 H39A 104.9 . .
C41 C39 H39A 104.9 . .
Si2 C39 H39A 104.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C43 C42 C44 112.5(5) . .
C43 C42 Si2 112.8(4) . .
C44 C42 Si2 113.5(4) . .
C43 C42 H42A 105.7 . .
C44 C42 H42A 105.7 . .
Si2 C42 H42A 105.7 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 117.5(3) . .
C50 C45 C10 120.8(3) . .
C46 C45 C10 121.7(3) . .
O3 C46 C47 121.4(3) . .
O3 C46 C45 117.8(3) . .
C47 C46 C45 120.8(3) . .
C48 C47 C46 120.1(3) . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C47 C48 C49 120.8(3) . .
C47 C48 H48A 119.6 . .
C49 C48 H48A 119.6 . .
C48 C49 C50 119.5(3) . .
C48 C49 H49A 120.2 . .
C50 C49 H49A 120.2 . .
O4 C50 C49 121.5(3) . .
O4 C50 C45 117.3(2) . .
C49 C50 C45 121.2(3) . .
C53 C51 C52 110.7(4) . .
C53 C51 Si3 118.1(3) . .
C52 C51 Si3 110.1(3) . .
C53 C51 H51A 105.6 . .
C52 C51 H51A 105.6 . .
Si3 C51 H51A 105.6 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C56 111.7(4) . .
C55 C54 Si3 110.9(3) . .
C56 C54 Si3 115.0(3) . .
C55 C54 H54A 106.2 . .
C56 C54 H54A 106.2 . .
Si3 C54 H54A 106.2 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C59 C57 C58 109.5(5) . .
C59 C57 Si3 114.4(3) . .
C58 C57 Si3 116.5(3) . .
C59 C57 H57A 105.1 . .
C58 C57 H57A 105.1 . .
Si3 C57 H57A 105.1 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C61 C60 C62 113.6(6) . .
C61 C60 Si4 112.2(4) . .
C62 C60 Si4 114.7(5) . .
C61 C60 H60A 105.0 . .
C62 C60 H60A 105.0 . .
Si4 C60 H60A 105.0 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C65 C63 C64 116.2(6) . .
C65 C63 Si4 115.2(4) . .
C64 C63 Si4 117.2(4) . .
C65 C63 H63A 101.4 . .
C64 C63 H63A 101.4 . .
Si4 C63 H63A 101.4 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C67 C66 C68 109.7(5) . .
C67 C66 Si4 114.5(4) . .
C68 C66 Si4 112.5(3) . .
C67 C66 H66A 106.5 . .
C68 C66 H66A 106.5 . .
Si4 C66 H66A 106.5 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
S1 O5 Fe1 134.1(12) . .
O5 S1 O7 112.1(12) . .
O5 S1 O6 111.1(11) . .
O7 S1 O6 116.9(6) . .
O5 S1 C69 105.3(8) . .
O7 S1 C69 105.0(6) . .
O6 S1 C69 105.3(6) . .
F2 C69 F1 110.3(9) . .
F2 C69 F3 106.7(9) . .
F1 C69 F3 108.4(10) . .
F2 C69 S1 112.6(8) . .
F1 C69 S1 112.0(8) . .
F3 C69 S1 106.5(7) . .
S2 O8 Fe1 135.5(15) . .
O9 S2 O8 113.0(10) . .
O9 S2 O10 115.7(8) . .
O8 S2 O10 110.3(10) . .
O9 S2 C70 105.2(7) . .
O8 S2 C70 104.5(10) . .
O10 S2 C70 107.2(7) . .
F4 C70 F6 111.5(12) . .
F4 C70 F5 112.6(11) . .
F6 C70 F5 109.0(11) . .
F4 C70 S2 108.2(9) . .
F6 C70 S2 107.3(9) . .
F5 C70 S2 108.1(9) . .
C30 C71 H71A 109.5 . .
C30 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C30 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O8 1.951(17) .
Fe1 O5 1.971(12) .
Fe1 N2 2.052(2) .
Fe1 N2 2.052(2) 2
Fe1 N1 2.054(2) 2
Fe1 N1 2.054(2) .
Si1 O1 1.665(2) .
Si1 C33 1.867(5) .
Si1 C30 1.868(5) .
Si1 C27 1.901(5) .
Si2 O2 1.656(2) .
Si2 C36 1.868(5) .
Si2 C42 1.871(5) .
Si2 C39 1.917(5) .
Si3 O3 1.673(3) .
Si3 C57 1.876(4) .
Si3 C51 1.882(4) .
Si3 C54 1.884(4) .
Si4 O4 1.662(2) .
Si4 C63 1.867(4) .
Si4 C60 1.876(5) .
Si4 C66 1.912(5) .
O1 C22 1.358(4) .
O2 C26 1.357(4) .
O3 C46 1.359(4) .
O4 C50 1.361(4) .
N1 C1 1.386(3) .
N1 C4 1.394(4) .
N2 C6 1.387(4) .
N2 C9 1.394(3) .
C1 C10 1.403(4) .
C1 C2 1.430(4) .
C2 C3 1.346(4) .
C2 H2A 0.9500 .
C3 C4 1.430(4) .
C3 H3A 0.9500 .
C4 C5 1.400(4) .
C5 C6 1.396(4) .
C5 C21 1.504(4) .
C6 C7 1.435(4) .
C7 C8 1.335(4) .
C7 H7A 0.9500 .
C8 C9 1.428(4) .
C8 H8A 0.9500 .
C9 C10 1.393(4) 2
C10 C9 1.393(4) 2
C10 C45 1.500(4) .
C21 C26 1.403(4) .
C21 C22 1.409(4) .
C22 C23 1.389(4) .
C23 C24 1.370(5) .
C23 H23A 0.9500 .
C24 C25 1.370(5) .
C24 H24A 0.9500 .
C25 C26 1.390(4) .
C25 H25A 0.9500 .
C27 C29 1.516(7) .
C27 C28 1.532(7) .
C27 H27A 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C71 1.455(8) .
C30 C32 1.474(7) .
C30 C31 1.496(7) .
C30 H30A 1.0000 .
C30 H30B 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.500(7) .
C33 C34 1.533(7) .
C33 H33A 1.0000 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.460(7) .
C36 C37 1.473(7) .
C36 H36 1.0000 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.486(7) .
C39 C41 1.505(7) .
C39 H39A 1.0000 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.491(7) .
C42 C44 1.532(7) .
C42 H42A 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C50 1.396(4) .
C45 C46 1.406(4) .
C46 C47 1.386(4) .
C47 C48 1.367(5) .
C47 H47A 0.9500 .
C48 C49 1.378(5) .
C48 H48A 0.9500 .
C49 C50 1.389(4) .
C49 H49A 0.9500 .
C51 C53 1.514(6) .
C51 C52 1.521(6) .
C51 H51A 1.0000 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.536(6) .
C54 C56 1.544(6) .
C54 H54A 1.0000 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C59 1.485(7) .
C57 C58 1.520(6) .
C57 H57A 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.503(8) .
C60 C62 1.515(8) .
C60 H60A 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C65 1.433(8) .
C63 C64 1.499(7) .
C63 H63A 1.0000 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C67 1.492(7) .
C66 C68 1.513(7) .
C66 H66A 1.0000 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O5 S1 1.407(9) .
O6 S1 1.419(7) .
O7 S1 1.418(7) .
S1 C69 1.821(7) .
C69 F2 1.318(9) .
C69 F1 1.321(9) .
C69 F3 1.330(9) .
O8 S2 1.414(9) .
O9 S2 1.412(8) .
O10 S2 1.417(8) .
S2 C70 1.823(8) .
C70 F4 1.323(9) .
C70 F6 1.327(9) .
C70 F5 1.327(9) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
