#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014962.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_7014962
loop_
_publ_author_name
'Liu, Yu-Chiao'
'Tu, Ling-Kuang'
'Yen, Tao-Hung'
'Lee, Gene-Hsiang'
'Chiang, Ming-Hsi'
_publ_section_title
;
 Influences on the rotated structure of diiron dithiolate complexes:
 electronic asymmetry vs. secondary coordination sphere interaction
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2528
_journal_paper_doi               10.1039/c0dt01332c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C87.5 H103 Cl3 F6 Fe4 N4 O15 P4 S6'
_chemical_formula_weight         2210.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.2320(2)
_cell_angle_beta                 108.7318(14)
_cell_angle_gamma                113.5410(11)
_cell_formula_units_Z            2
_cell_length_a                   16.4839(5)
_cell_length_b                   17.0452(5)
_cell_length_c                   21.2654(4)
_cell_measurement_reflns_used    63604
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.04
_cell_volume                     5045.1(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2282
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.567
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         17651
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1789
_refine_ls_R_factor_gt           0.1006
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1921P)²+20.4325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2871
_refine_ls_wR_factor_ref         0.3409
_reflns_number_gt                9145
_reflns_number_total             17651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01332C.TXT
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C87.50 H103 Cl3 F6 Fe4 N4 O15 P4 S6'
_cod_database_code               7014962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.32923(10) 0.70653(9) 0.35766(7) 0.0371(4) Uani 1 1 d . . .
Fe2 Fe 0.29915(10) 0.76901(9) 0.25189(7) 0.0345(4) Uani 1 1 d . . .
Fe3 Fe 0.13383(11) 0.30219(9) 0.15716(7) 0.0400(4) Uani 1 1 d . . .
Fe4 Fe 0.14976(11) 0.22584(9) 0.25541(7) 0.0375(4) Uani 1 1 d . . .
S1 S 0.19423(18) 0.72093(15) 0.30416(12) 0.0369(6) Uani 1 1 d . . .
S2 S 0.04779(19) 0.28811(16) 0.22419(13) 0.0401(6) Uani 1 1 d . . .
S3 S 0.28405(19) 0.63043(16) 0.24930(12) 0.0395(6) Uani 1 1 d . . .
S4 S 0.25513(19) 0.36290(16) 0.26219(12) 0.0397(6) Uani 1 1 d . . .
P1 P 0.3176(2) 0.90465(16) 0.28438(13) 0.0374(6) Uani 1 1 d . . .
P2 P 0.2059(2) 0.76342(17) 0.14890(13) 0.0399(6) Uani 1 1 d . . .
P3 P 0.2036(2) 0.21588(18) 0.36168(14) 0.0469(7) Uani 1 1 d . . .
P4 P 0.0259(2) 0.09609(17) 0.23773(14) 0.0461(7) Uani 1 1 d . . .
N1 N -0.0226(6) 0.4780(5) 0.2822(4) 0.043(2) Uani 1 1 d . . .
N2 N 0.4854(6) 0.5347(5) 0.2823(4) 0.043(2) Uani 1 1 d . . .
C1 C 0.3091(7) 0.6103(7) 0.3907(5) 0.041(2) Uani 1 1 d . . .
C2 C 0.4551(10) 0.7639(7) 0.3719(5) 0.048(3) Uani 1 1 d . . .
C3 C 0.3491(8) 0.7758(7) 0.4331(6) 0.044(3) Uani 1 1 d . . .
C4 C 0.4050(9) 0.8076(7) 0.2340(5) 0.048(3) Uani 1 1 d . . .
C5 C 0.1316(9) 0.3959(8) 0.1236(5) 0.050(3) Uani 1 1 d . . .
C6 C 0.0291(9) 0.2162(8) 0.0935(6) 0.048(3) Uani 1 1 d . . .
C7 C 0.2084(9) 0.2824(7) 0.1203(6) 0.056(3) Uani 1 1 d . . .
C8 C 0.2112(8) 0.1745(7) 0.2331(5) 0.042(2) Uani 1 1 d . . .
C9 C 0.0909(7) 0.6139(6) 0.2581(5) 0.039(2) Uani 1 1 d . . .
H9A H 0.0363 0.6222 0.2284 0.047 Uiso 1 1 calc R . .
H9B H 0.1076 0.5795 0.2293 0.047 Uiso 1 1 calc R . .
C10 C 0.0643(7) 0.5655(6) 0.3114(5) 0.040(2) Uani 1 1 d . . .
H10A H 0.1193 0.5566 0.3397 0.048 Uiso 1 1 calc R . .
H10B H 0.0528 0.6032 0.3419 0.048 Uiso 1 1 calc R . .
C11 C -0.0068(7) 0.4162(6) 0.2382(5) 0.040(2) Uani 1 1 d . . .
H11A H 0.0023 0.4413 0.1991 0.048 Uiso 1 1 calc R . .
H11B H -0.0660 0.3597 0.2196 0.048 Uiso 1 1 calc R . .
C12 C 0.0783(7) 0.3964(6) 0.2731(5) 0.038(2) Uani 1 1 d . . .
H12A H 0.0871 0.3950 0.3212 0.045 Uiso 1 1 calc R . .
H12B H 0.1381 0.4419 0.2721 0.045 Uiso 1 1 calc R . .
C13 C -0.1081(8) 0.4888(8) 0.2384(7) 0.059(3) Uani 1 1 d . . .
H13A H -0.1111 0.5382 0.2625 0.089 Uiso 1 1 calc R . .
H13B H -0.1668 0.4348 0.2291 0.089 Uiso 1 1 calc R . .
H13C H -0.1021 0.5003 0.1953 0.089 Uiso 1 1 calc R . .
C14 C -0.0414(10) 0.4432(7) 0.3439(6) 0.059(3) Uani 1 1 d . . .
H14 H 0.0210 0.4529 0.3792 0.071 Uiso 1 1 calc R . .
C15 C -0.0830(12) 0.4937(9) 0.3748(8) 0.083(4) Uani 1 1 d . . .
H15A H -0.1415 0.4888 0.3396 0.125 Uiso 1 1 calc R . .
H15B H -0.0361 0.5557 0.3926 0.125 Uiso 1 1 calc R . .
H15C H -0.0982 0.4689 0.4120 0.125 Uiso 1 1 calc R . .
C16 C -0.1108(10) 0.3424(8) 0.3223(8) 0.075(4) Uani 1 1 d . . .
H16A H -0.1185 0.3213 0.3627 0.113 Uiso 1 1 calc R . .
H16B H -0.0841 0.3106 0.3016 0.113 Uiso 1 1 calc R . .
H16C H -0.1734 0.3320 0.2892 0.113 Uiso 1 1 calc R . .
C17 C 0.3808(8) 0.6119(7) 0.2369(5) 0.044(3) Uani 1 1 d . . .
H17A H 0.3554 0.5707 0.1923 0.053 Uiso 1 1 calc R . .
H17B H 0.4315 0.6682 0.2369 0.053 Uiso 1 1 calc R . .
C18 C 0.4221(8) 0.5740(7) 0.2935(5) 0.047(3) Uani 1 1 d . . .
H18A H 0.3684 0.5278 0.3009 0.057 Uiso 1 1 calc R . .
H18B H 0.4598 0.6211 0.3359 0.057 Uiso 1 1 calc R . .
C19 C 0.4273(8) 0.4434(7) 0.2370(5) 0.048(3) Uani 1 1 d . . .
H19A H 0.4717 0.4262 0.2243 0.058 Uiso 1 1 calc R . .
H19B H 0.3822 0.4465 0.1944 0.058 Uiso 1 1 calc R . .
C20 C 0.3695(7) 0.3694(7) 0.2638(5) 0.044(3) Uani 1 1 d . . .
H20A H 0.4098 0.3755 0.3115 0.053 Uiso 1 1 calc R . .
H20B H 0.3565 0.3128 0.2368 0.053 Uiso 1 1 calc R . .
C21 C 0.5473(10) 0.5910(9) 0.2459(7) 0.073(4) Uani 1 1 d . . .
H21A H 0.5886 0.5655 0.2392 0.109 Uiso 1 1 calc R . .
H21B H 0.5871 0.6512 0.2740 0.109 Uiso 1 1 calc R . .
H21C H 0.5055 0.5919 0.2015 0.109 Uiso 1 1 calc R . .
C22 C 0.5518(9) 0.5355(7) 0.3528(5) 0.053(3) Uani 1 1 d . . .
H22 H 0.5119 0.5088 0.3795 0.064 Uiso 1 1 calc R . .
C23 C 0.6237(11) 0.6286(10) 0.3915(8) 0.091(5) Uani 1 1 d . . .
H23A H 0.6627 0.6282 0.4372 0.137 Uiso 1 1 calc R . .
H23B H 0.5899 0.6635 0.3955 0.137 Uiso 1 1 calc R . .
H23C H 0.6653 0.6546 0.3669 0.137 Uiso 1 1 calc R . .
C24 C 0.6066(10) 0.4840(10) 0.3473(7) 0.077(4) Uani 1 1 d . . .
H24A H 0.5614 0.4220 0.3263 0.116 Uiso 1 1 calc R . .
H24B H 0.6505 0.4892 0.3930 0.116 Uiso 1 1 calc R . .
H24C H 0.6432 0.5075 0.3191 0.116 Uiso 1 1 calc R . .
C25 C 0.2159(8) 0.9117(7) 0.2195(5) 0.046(3) Uani 1 1 d . . .
H25A H 0.1565 0.8798 0.2274 0.055 Uiso 1 1 calc R . .
H25B H 0.2284 0.9740 0.2226 0.055 Uiso 1 1 calc R . .
C26 C 0.2042(8) 0.8709(7) 0.1488(5) 0.047(3) Uani 1 1 d . . .
H26A H 0.2569 0.9105 0.1365 0.057 Uiso 1 1 calc R . .
H26B H 0.1428 0.8631 0.1143 0.057 Uiso 1 1 calc R . .
C27 C 0.3134(8) 0.9441(6) 0.3656(5) 0.039(2) Uani 1 1 d . . .
C28 C 0.3949(8) 0.9998(7) 0.4215(5) 0.050(3) Uani 1 1 d . . .
H28 H 0.4556 1.0188 0.4179 0.060 Uiso 1 1 calc R . .
C29 C 0.3911(9) 1.0289(7) 0.4823(6) 0.057(3) Uani 1 1 d . . .
H29 H 0.4484 1.0673 0.5198 0.069 Uiso 1 1 calc R . .
C30 C 0.3046(10) 1.0023(8) 0.4885(6) 0.056(3) Uani 1 1 d . . .
H30 H 0.3017 1.0230 0.5301 0.067 Uiso 1 1 calc R . .
C31 C 0.2203(9) 0.9446(7) 0.4337(6) 0.052(3) Uani 1 1 d . . .
H31 H 0.1604 0.9237 0.4385 0.062 Uiso 1 1 calc R . .
C32 C 0.2248(8) 0.9181(6) 0.3723(5) 0.043(2) Uani 1 1 d . . .
H32 H 0.1673 0.8819 0.3342 0.051 Uiso 1 1 calc R . .
C33 C 0.4260(8) 0.9964(6) 0.2861(5) 0.040(2) Uani 1 1 d . . .
C34 C 0.4263(9) 1.0672(7) 0.2588(6) 0.053(3) Uani 1 1 d . . .
H34 H 0.3667 1.0673 0.2352 0.064 Uiso 1 1 calc R . .
C35 C 0.5072(11) 1.1361(8) 0.2641(7) 0.068(4) Uani 1 1 d . . .
H35 H 0.5043 1.1826 0.2429 0.081 Uiso 1 1 calc R . .
C36 C 0.5953(10) 1.1388(9) 0.3007(7) 0.072(4) Uani 1 1 d . . .
H36 H 0.6532 1.1880 0.3062 0.087 Uiso 1 1 calc R . .
C37 C 0.5977(10) 1.0686(8) 0.3292(7) 0.065(3) Uani 1 1 d . . .
H37 H 0.6574 1.0696 0.3542 0.078 Uiso 1 1 calc R . .
C38 C 0.5154(8) 0.9992(7) 0.3216(6) 0.051(3) Uani 1 1 d . . .
H38 H 0.5180 0.9512 0.3406 0.061 Uiso 1 1 calc R . .
C39 C 0.2337(8) 0.7419(7) 0.0741(5) 0.044(3) Uani 1 1 d . . .
C40 C 0.1946(11) 0.7668(9) 0.0158(6) 0.067(4) Uani 1 1 d . . .
H40 H 0.1564 0.7964 0.0151 0.080 Uiso 1 1 calc R . .
C41 C 0.2120(12) 0.7479(10) -0.0413(6) 0.080(4) Uani 1 1 d . . .
H41 H 0.1858 0.7656 -0.0812 0.096 Uiso 1 1 calc R . .
C42 C 0.2648(11) 0.7056(9) -0.0422(7) 0.075(4) Uani 1 1 d . . .
H42 H 0.2756 0.6935 -0.0823 0.090 Uiso 1 1 calc R . .
C43 C 0.3031(10) 0.6799(8) 0.0146(6) 0.065(3) Uani 1 1 d . . .
H43 H 0.3419 0.6510 0.0147 0.078 Uiso 1 1 calc R . .
C44 C 0.2848(8) 0.6963(8) 0.0730(6) 0.054(3) Uani 1 1 d . . .
H44 H 0.3082 0.6755 0.1118 0.065 Uiso 1 1 calc R . .
C45 C 0.0812(7) 0.6845(7) 0.1174(5) 0.040(2) Uani 1 1 d . . .
C46 C 0.0545(9) 0.5983(7) 0.0879(5) 0.048(3) Uani 1 1 d . . .
H46 H 0.1016 0.5830 0.0822 0.057 Uiso 1 1 calc R . .
C47 C -0.0386(9) 0.5341(8) 0.0667(5) 0.057(3) Uani 1 1 d . . .
H47 H -0.0550 0.4751 0.0475 0.069 Uiso 1 1 calc R . .
C48 C -0.1095(9) 0.5564(8) 0.0737(6) 0.060(3) Uani 1 1 d . . .
H48 H -0.1742 0.5132 0.0591 0.072 Uiso 1 1 calc R . .
C49 C -0.0823(9) 0.6415(9) 0.1020(7) 0.068(4) Uani 1 1 d . . .
H49 H -0.1297 0.6576 0.1058 0.082 Uiso 1 1 calc R . .
C50 C 0.0113(8) 0.7052(8) 0.1253(5) 0.051(3) Uani 1 1 d . . .
H50 H 0.0280 0.7634 0.1468 0.061 Uiso 1 1 calc R . .
C51 C 0.1564(11) 0.0981(8) 0.3593(6) 0.067(4) Uani 1 1 d . . .
H51A H 0.1898 0.0724 0.3397 0.081 Uiso 1 1 calc R . .
H51B H 0.1670 0.0888 0.4061 0.081 Uiso 1 1 calc R . .
C52 C 0.0482(10) 0.0533(8) 0.3148(6) 0.067(4) Uani 1 1 d . . .
H52A H 0.0127 0.0648 0.3412 0.080 Uiso 1 1 calc R . .
H52B H 0.0250 -0.0111 0.3019 0.080 Uiso 1 1 calc R . .
C53 C 0.3325(9) 0.2572(7) 0.4016(5) 0.052(3) Uani 1 1 d . . .
C54 C 0.3763(10) 0.2057(9) 0.3875(6) 0.072(4) Uani 1 1 d . . .
H54 H 0.3379 0.1464 0.3621 0.086 Uiso 1 1 calc R . .
C55 C 0.4747(11) 0.2411(11) 0.4102(7) 0.079(4) Uani 1 1 d . . .
H55 H 0.5030 0.2056 0.4001 0.095 Uiso 1 1 calc R . .
C56 C 0.5328(11) 0.3266(11) 0.4474(6) 0.079(4) Uani 1 1 d . . .
H56 H 0.6005 0.3505 0.4621 0.095 Uiso 1 1 calc R . .
C57 C 0.4905(9) 0.3775(9) 0.4629(6) 0.065(3) Uani 1 1 d . . .
H57 H 0.5297 0.4360 0.4898 0.077 Uiso 1 1 calc R . .
C58 C 0.3927(9) 0.3439(8) 0.4397(6) 0.058(3) Uani 1 1 d . . .
H58 H 0.3651 0.3803 0.4498 0.070 Uiso 1 1 calc R . .
C59 C 0.1720(9) 0.2630(7) 0.4246(5) 0.049(3) Uani 1 1 d . . .
C60 C 0.1336(10) 0.2158(8) 0.4678(6) 0.064(3) Uani 1 1 d . . .
H60 H 0.1230 0.1564 0.4651 0.076 Uiso 1 1 calc R . .
C61 C 0.1111(10) 0.2553(10) 0.5142(6) 0.075(4) Uani 1 1 d . . .
H61 H 0.0859 0.2235 0.5439 0.090 Uiso 1 1 calc R . .
C62 C 0.1258(10) 0.3420(9) 0.5173(7) 0.070(4) Uani 1 1 d . . .
H62 H 0.1105 0.3697 0.5492 0.084 Uiso 1 1 calc R . .
C63 C 0.1615(10) 0.3867(9) 0.4750(6) 0.062(3) Uani 1 1 d . . .
H63 H 0.1713 0.4458 0.4770 0.074 Uiso 1 1 calc R . .
C64 C 0.1835(8) 0.3475(7) 0.4299(5) 0.050(3) Uani 1 1 d . . .
H64 H 0.2081 0.3802 0.4004 0.060 Uiso 1 1 calc R . .
C65 C -0.0901(9) 0.0954(7) 0.2225(7) 0.058(3) Uani 1 1 d . . .
C66 C -0.1107(10) 0.1247(8) 0.2761(7) 0.073(4) Uani 1 1 d . . .
H66 H -0.0654 0.1432 0.3219 0.088 Uiso 1 1 calc R . .
C67 C -0.1981(14) 0.1261(11) 0.2613(12) 0.100(6) Uani 1 1 d . . .
H67 H -0.2120 0.1442 0.2983 0.120 Uiso 1 1 calc R . .
C68 C -0.2628(15) 0.1042(12) 0.1997(13) 0.115(7) Uani 1 1 d . . .
H68 H -0.3212 0.1079 0.1916 0.138 Uiso 1 1 calc R . .
C69 C -0.2426(11) 0.0754(11) 0.1467(10) 0.096(5) Uani 1 1 d . . .
H69 H -0.2886 0.0593 0.1014 0.115 Uiso 1 1 calc R . .
C70 C -0.1600(10) 0.0690(8) 0.1562(8) 0.072(4) Uani 1 1 d . . .
H70 H -0.1498 0.0471 0.1185 0.086 Uiso 1 1 calc R . .
C71 C -0.0083(9) 0.0030(7) 0.1705(5) 0.050(3) Uani 1 1 d . . .
C72 C 0.0300(8) 0.0130(7) 0.1191(5) 0.051(3) Uani 1 1 d . . .
H72 H 0.0751 0.0696 0.1196 0.061 Uiso 1 1 calc R . .
C73 C 0.0026(9) -0.0586(8) 0.0680(6) 0.060(3) Uani 1 1 d . . .
H73 H 0.0299 -0.0518 0.0344 0.072 Uiso 1 1 calc R . .
C74 C -0.0652(10) -0.1404(8) 0.0668(6) 0.066(4) Uani 1 1 d . . .
H74 H -0.0855 -0.1901 0.0319 0.079 Uiso 1 1 calc R . .
C75 C -0.1022(10) -0.1491(8) 0.1150(7) 0.069(4) Uani 1 1 d . . .
H75 H -0.1493 -0.2054 0.1130 0.083 Uiso 1 1 calc R . .
C76 C -0.0747(10) -0.0799(8) 0.1670(6) 0.063(3) Uani 1 1 d . . .
H76 H -0.1015 -0.0892 0.2008 0.076 Uiso 1 1 calc R . .
O1 O 0.2975(6) 0.5470(5) 0.4094(4) 0.065(2) Uani 1 1 d . . .
O2 O 0.5332(6) 0.7985(6) 0.3824(4) 0.064(2) Uani 1 1 d . . .
O3 O 0.3627(6) 0.8185(5) 0.4836(4) 0.060(2) Uani 1 1 d . . .
O4 O 0.4716(6) 0.8306(6) 0.2214(4) 0.063(2) Uani 1 1 d . . .
O5 O 0.1266(9) 0.4508(6) 0.0990(5) 0.091(3) Uani 1 1 d . . .
O6 O -0.0391(6) 0.1579(6) 0.0534(4) 0.066(2) Uani 1 1 d . . .
O7 O 0.2556(7) 0.2687(6) 0.0956(4) 0.072(3) Uani 1 1 d . . .
O8 O 0.2553(6) 0.1421(5) 0.2176(4) 0.058(2) Uani 1 1 d . . .
S5 S 0.9559(2) 0.7661(2) 0.31288(16) 0.0590(8) Uani 1 1 d D . .
O9 O 0.9740(8) 0.7004(6) 0.3435(5) 0.092(3) Uani 1 1 d D . .
O10 O 0.9704(7) 0.8381(6) 0.3594(5) 0.088(3) Uani 1 1 d D . .
O11 O 0.9928(7) 0.7856(8) 0.2620(5) 0.105(4) Uani 1 1 d D . .
C77 C 0.8315(9) 0.7130(8) 0.2667(7) 0.074(4) Uani 1 1 d D . .
F1 F 0.8047(7) 0.6462(7) 0.2169(5) 0.122(4) Uani 1 1 d D . .
F2 F 0.7833(7) 0.6859(7) 0.3066(5) 0.123(4) Uani 1 1 d D . .
F3 F 0.7996(7) 0.7668(7) 0.2355(6) 0.128(4) Uani 1 1 d D . .
S6 S 0.6142(5) 0.3578(4) 0.1922(3) 0.140(2) Uiso 1 1 d D . .
O12 O 0.5193(7) 0.3144(8) 0.1913(7) 0.135(5) Uiso 1 1 d D . .
O13 O 0.6475(11) 0.2968(9) 0.1791(8) 0.169(6) Uiso 1 1 d D . .
O14 O 0.6771(10) 0.4237(9) 0.2528(6) 0.200 Uiso 1 1 d D . .
C78 C 0.6176(10) 0.4320(8) 0.1416(6) 0.091(5) Uiso 1 1 d D . .
F4 F 0.6795(8) 0.4400(8) 0.1117(6) 0.143(4) Uiso 1 1 d D . .
F5 F 0.5387(10) 0.4400(13) 0.1092(8) 0.244(8) Uiso 1 1 d D . .
F6 F 0.6577(10) 0.5005(7) 0.1974(7) 0.200 Uiso 1 1 d D . .
O15 O 0.6399(14) 0.9882(12) -0.0716(9) 0.167(6) Uiso 1 1 d . . .
C79 C 0.529(3) 1.040(2) -0.0983(18) 0.235(15) Uiso 1 1 d . . .
H79A H 0.5060 1.0302 -0.1481 0.353 Uiso 1 1 calc R . .
H79B H 0.5883 1.0944 -0.0774 0.353 Uiso 1 1 calc R . .
H79C H 0.4800 1.0441 -0.0831 0.353 Uiso 1 1 calc R . .
C80 C 0.5444(19) 0.9718(18) -0.0793(13) 0.157(9) Uiso 1 1 d . . .
H80A H 0.4975 0.9167 -0.1143 0.189 Uiso 1 1 calc R . .
H80B H 0.5363 0.9648 -0.0356 0.189 Uiso 1 1 calc R . .
C81 C 0.6581(19) 0.910(2) -0.0585(19) 0.234(15) Uiso 1 1 d D . .
H81A H 0.6471 0.8930 -0.0175 0.281 Uiso 1 1 calc R . .
H81B H 0.6177 0.8594 -0.0982 0.281 Uiso 1 1 calc R . .
C82 C 0.7589(14) 0.9454(13) -0.0480(9) 0.112(6) Uiso 1 1 d D . .
H82A H 0.7933 1.0062 -0.0209 0.168 Uiso 1 1 calc R . .
H82B H 0.7652 0.9440 -0.0923 0.168 Uiso 1 1 calc R . .
H82C H 0.7862 0.9095 -0.0236 0.168 Uiso 1 1 calc R . .
C83 C 0.1633(14) 0.0662(16) 0.6314(12) 0.183(11) Uiso 1 1 d D . .
H83A H 0.1422 0.1122 0.6206 0.219 Uiso 1 1 calc R . .
H83B H 0.1441 0.0448 0.6688 0.219 Uiso 1 1 calc R . .
Cl1 Cl 0.2828(9) 0.1118(8) 0.6590(6) 0.264(5) Uiso 1 1 d D . .
Cl2 Cl 0.1051(7) -0.0186(7) 0.5615(5) 0.220(4) Uiso 1 1 d D . .
C84 C 0.588(3) 0.8007(17) 0.133(2) 0.146(16) Uiso 0.50 1 d PD . .
H84A H 0.5339 0.8157 0.1157 0.176 Uiso 0.50 1 calc PR . .
H84B H 0.6171 0.8219 0.1833 0.176 Uiso 0.50 1 calc PR . .
Cl3 Cl 0.5452(13) 0.6910(12) 0.1134(9) 0.202(6) Uiso 0.50 1 d PD . .
Cl4 Cl 0.669(2) 0.8532(18) 0.101(2) 0.396(19) Uiso 0.50 1 d PD . .
N3 N 0.8292(17) 0.3824(13) 0.4998(11) 0.147(8) Uani 1 1 d . . .
C86 C 0.8321(15) 0.3289(12) 0.4991(8) 0.089(6) Uani 1 1 d . . .
C87 C 0.8482(14) 0.2425(11) 0.4994(10) 0.119(7) Uani 1 1 d . . .
H87A H 0.9007 0.2515 0.5420 0.179 Uiso 1 1 calc R . .
H87B H 0.8644 0.2306 0.4605 0.179 Uiso 1 1 calc R . .
H87C H 0.7894 0.1924 0.4962 0.179 Uiso 1 1 calc R . .
N4 N 0.3404(14) 0.4899(13) 0.0732(9) 0.125(6) Uani 1 1 d . . .
C88 C 0.3496(15) 0.4530(15) 0.0345(10) 0.110(6) Uani 1 1 d . . .
C89 C 0.3518(14) 0.4020(16) -0.0199(12) 0.152(9) Uani 1 1 d . . .
H89A H 0.2923 0.3470 -0.0392 0.229 Uiso 1 1 calc R . .
H89B H 0.4064 0.3885 -0.0028 0.229 Uiso 1 1 calc R . .
H89C H 0.3584 0.4350 -0.0552 0.229 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C1 95.7(4) . . ?
C3 Fe1 C2 90.5(5) . . ?
C1 Fe1 C2 108.8(5) . . ?
C3 Fe1 S1 88.7(3) . . ?
C1 Fe1 S1 114.2(3) . . ?
C2 Fe1 S1 136.9(3) . . ?
C3 Fe1 S3 168.0(3) . . ?
C1 Fe1 S3 92.7(3) . . ?
C2 Fe1 S3 94.8(3) . . ?
S1 Fe1 S3 80.08(10) . . ?
C3 Fe1 Fe2 114.2(3) . . ?
C1 Fe1 Fe2 146.8(3) . . ?
C2 Fe1 Fe2 85.9(3) . . ?
S1 Fe1 Fe2 55.72(8) . . ?
S3 Fe1 Fe2 55.63(7) . . ?
C4 Fe2 P2 94.4(3) . . ?
C4 Fe2 P1 93.2(3) . . ?
P2 Fe2 P1 88.10(10) . . ?
C4 Fe2 S1 163.4(3) . . ?
P2 Fe2 S1 102.26(11) . . ?
P1 Fe2 S1 88.07(10) . . ?
C4 Fe2 S3 94.5(3) . . ?
P2 Fe2 S3 105.25(10) . . ?
P1 Fe2 S3 163.99(11) . . ?
S1 Fe2 S3 80.59(10) . . ?
C4 Fe2 Fe1 108.2(3) . . ?
P2 Fe2 Fe1 151.11(10) . . ?
P1 Fe2 Fe1 107.86(9) . . ?
S1 Fe2 Fe1 55.92(7) . . ?
S3 Fe2 Fe1 56.32(7) . . ?
C7 Fe3 C6 91.8(5) . . ?
C7 Fe3 C5 98.3(5) . . ?
C6 Fe3 C5 100.1(5) . . ?
C7 Fe3 S2 158.3(4) . . ?
C6 Fe3 S2 87.4(4) . . ?
C5 Fe3 S2 103.2(4) . . ?
C7 Fe3 S4 92.1(4) . . ?
C6 Fe3 S4 154.7(4) . . ?
C5 Fe3 S4 104.1(4) . . ?
S2 Fe3 S4 79.89(10) . . ?
C7 Fe3 Fe4 102.6(4) . . ?
C6 Fe3 Fe4 99.6(4) . . ?
C5 Fe3 Fe4 150.6(3) . . ?
S2 Fe3 Fe4 56.24(8) . . ?
S4 Fe3 Fe4 55.24(8) . . ?
C8 Fe4 P3 91.7(3) . . ?
C8 Fe4 P4 91.0(4) . . ?
P3 Fe4 P4 86.33(12) . . ?
C8 Fe4 S4 95.6(4) . . ?
P3 Fe4 S4 100.88(11) . . ?
P4 Fe4 S4 170.03(12) . . ?
C8 Fe4 S2 149.2(3) . . ?
P3 Fe4 S2 119.14(11) . . ?
P4 Fe4 S2 90.02(11) . . ?
S4 Fe4 S2 80.47(10) . . ?
C8 Fe4 Fe3 96.3(3) . . ?
P3 Fe4 Fe3 156.57(11) . . ?
P4 Fe4 Fe3 115.44(10) . . ?
S4 Fe4 Fe3 56.49(8) . . ?
S2 Fe4 Fe3 56.02(8) . . ?
C9 S1 Fe2 114.0(3) . . ?
C9 S1 Fe1 111.7(3) . . ?
Fe2 S1 Fe1 68.36(9) . . ?
C12 S2 Fe3 110.8(3) . . ?
C12 S2 Fe4 120.5(3) . . ?
Fe3 S2 Fe4 67.74(9) . . ?
C17 S3 Fe2 115.5(3) . . ?
C17 S3 Fe1 112.4(3) . . ?
Fe2 S3 Fe1 68.04(8) . . ?
C20 S4 Fe4 112.7(3) . . ?
C20 S4 Fe3 114.0(4) . . ?
Fe4 S4 Fe3 68.28(9) . . ?
C33 P1 C27 100.9(5) . . ?
C33 P1 C25 105.8(5) . . ?
C27 P1 C25 103.3(5) . . ?
C33 P1 Fe2 117.0(3) . . ?
C27 P1 Fe2 122.8(3) . . ?
C25 P1 Fe2 105.2(3) . . ?
C45 P2 C39 99.8(5) . . ?
C45 P2 C26 104.5(5) . . ?
C39 P2 C26 103.9(5) . . ?
C45 P2 Fe2 117.7(3) . . ?
C39 P2 Fe2 120.8(4) . . ?
C26 P2 Fe2 108.3(4) . . ?
C59 P3 C53 104.5(5) . . ?
C59 P3 C51 106.0(6) . . ?
C53 P3 C51 104.1(6) . . ?
C59 P3 Fe4 119.8(4) . . ?
C53 P3 Fe4 115.1(4) . . ?
C51 P3 Fe4 106.0(4) . . ?
C71 P4 C65 100.9(5) . . ?
C71 P4 C52 102.9(5) . . ?
C65 P4 C52 103.0(6) . . ?
C71 P4 Fe4 121.5(4) . . ?
C65 P4 Fe4 117.1(4) . . ?
C52 P4 Fe4 109.2(4) . . ?
C10 N1 C11 110.8(8) . . ?
C10 N1 C13 110.3(8) . . ?
C11 N1 C13 108.0(8) . . ?
C10 N1 C14 106.3(8) . . ?
C11 N1 C14 112.4(8) . . ?
C13 N1 C14 109.0(9) . . ?
C19 N2 C18 111.7(8) . . ?
C19 N2 C21 106.7(9) . . ?
C18 N2 C21 109.9(8) . . ?
C19 N2 C22 111.6(8) . . ?
C18 N2 C22 107.9(8) . . ?
C21 N2 C22 109.0(9) . . ?
O1 C1 Fe1 176.5(10) . . ?
O2 C2 Fe1 178.0(10) . . ?
O3 C3 Fe1 177.2(9) . . ?
O4 C4 Fe2 178.4(10) . . ?
O5 C5 Fe3 175.9(11) . . ?
O6 C6 Fe3 177.5(10) . . ?
O7 C7 Fe3 179.0(12) . . ?
O8 C8 Fe4 177.8(9) . . ?
C10 C9 S1 107.4(6) . . ?
N1 C10 C9 114.3(8) . . ?
N1 C11 C12 116.6(8) . . ?
C11 C12 S2 105.9(6) . . ?
C15 C14 N1 110.0(9) . . ?
C15 C14 C16 110.1(11) . . ?
N1 C14 C16 111.1(9) . . ?
C18 C17 S3 109.5(7) . . ?
C17 C18 N2 116.1(8) . . ?
N2 C19 C20 118.9(9) . . ?
C19 C20 S4 116.9(7) . . ?
C24 C22 C23 107.9(11) . . ?
C24 C22 N2 112.3(9) . . ?
C23 C22 N2 110.5(10) . . ?
C26 C25 P1 108.7(7) . . ?
C25 C26 P2 109.5(7) . . ?
C28 C27 C32 117.5(9) . . ?
C28 C27 P1 122.5(8) . . ?
C32 C27 P1 120.0(8) . . ?
C29 C28 C27 122.1(11) . . ?
C30 C29 C28 119.9(11) . . ?
C29 C30 C31 120.1(11) . . ?
C30 C31 C32 119.5(11) . . ?
C31 C32 C27 120.9(10) . . ?
C34 C33 C38 116.9(10) . . ?
C34 C33 P1 123.9(9) . . ?
C38 C33 P1 119.0(8) . . ?
C35 C34 C33 122.8(12) . . ?
C34 C35 C36 119.5(12) . . ?
C35 C36 C37 119.2(12) . . ?
C38 C37 C36 120.2(13) . . ?
C37 C38 C33 121.4(11) . . ?
C44 C39 C40 119.4(10) . . ?
C44 C39 P2 121.8(8) . . ?
C40 C39 P2 118.6(8) . . ?
C41 C40 C39 119.0(12) . . ?
C42 C41 C40 122.0(12) . . ?
C41 C42 C43 119.8(12) . . ?
C42 C43 C44 119.6(12) . . ?
C39 C44 C43 120.1(11) . . ?
C50 C45 C46 118.1(10) . . ?
C50 C45 P2 122.7(8) . . ?
C46 C45 P2 119.1(8) . . ?
C47 C46 C45 121.6(11) . . ?
C46 C47 C48 119.7(11) . . ?
C49 C48 C47 117.9(12) . . ?
C48 C49 C50 122.5(12) . . ?
C49 C50 C45 120.0(11) . . ?
C52 C51 P3 108.4(8) . . ?
C51 C52 P4 109.9(8) . . ?
C58 C53 C54 117.5(12) . . ?
C58 C53 P3 121.9(8) . . ?
C54 C53 P3 120.1(9) . . ?
C55 C54 C53 120.3(12) . . ?
C56 C55 C54 121.6(12) . . ?
C55 C56 C57 118.7(13) . . ?
C58 C57 C56 120.5(13) . . ?
C57 C58 C53 121.4(11) . . ?
C64 C59 C60 117.1(10) . . ?
C64 C59 P3 119.7(8) . . ?
C60 C59 P3 123.2(9) . . ?
C61 C60 C59 120.3(11) . . ?
C62 C61 C60 119.5(12) . . ?
C63 C62 C61 120.0(12) . . ?
C64 C63 C62 120.0(12) . . ?
C63 C64 C59 123.1(11) . . ?
C70 C65 C66 117.8(13) . . ?
C70 C65 P4 121.0(10) . . ?
C66 C65 P4 121.2(11) . . ?
C67 C66 C65 118.8(15) . . ?
C68 C67 C66 124.1(17) . . ?
C67 C68 C69 117.1(19) . . ?
C70 C69 C68 123.2(18) . . ?
C69 C70 C65 118.9(15) . . ?
C76 C71 C72 117.5(10) . . ?
C76 C71 P4 120.7(9) . . ?
C72 C71 P4 121.7(9) . . ?
C73 C72 C71 120.9(11) . . ?
C74 C73 C72 118.8(12) . . ?
C75 C74 C73 119.9(11) . . ?
C74 C75 C76 122.5(12) . . ?
C71 C76 C75 120.3(12) . . ?
O11 S5 O10 116.6(7) . . ?
O11 S5 O9 113.4(7) . . ?
O10 S5 O9 114.3(6) . . ?
O11 S5 C77 103.2(6) . . ?
O10 S5 C77 104.1(6) . . ?
O9 S5 C77 103.0(6) . . ?
F3 C77 F1 104.5(11) . . ?
F3 C77 F2 105.6(11) . . ?
F1 C77 F2 109.3(11) . . ?
F3 C77 S5 111.9(9) . . ?
F1 C77 S5 112.8(9) . . ?
F2 C77 S5 112.2(9) . . ?
O14 S6 O13 113.3(9) . . ?
O14 S6 O12 111.6(8) . . ?
O13 S6 O12 111.2(8) . . ?
O14 S6 C78 93.6(7) . . ?
O13 S6 C78 117.2(9) . . ?
O12 S6 C78 108.8(8) . . ?
F6 C78 F4 110.6(12) . . ?
F6 C78 F5 98.1(11) . . ?
F4 C78 F5 119.7(11) . . ?
F6 C78 S6 91.6(7) . . ?
F4 C78 S6 111.2(10) . . ?
F5 C78 S6 119.8(13) . . ?
C80 O15 C81 112(2) . . ?
C79 C80 O15 109(3) . . ?
C82 C81 O15 101(2) . . ?
Cl1 C83 Cl2 114.6(14) . . ?
Cl4 C84 Cl3 114.0(18) . . ?
N3 C86 C87 174(3) . . ?
N4 C88 C89 174(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 1.776(11) . ?
Fe1 C1 1.783(11) . ?
Fe1 C2 1.812(14) . ?
Fe1 S1 2.271(3) . ?
Fe1 S3 2.287(3) . ?
Fe1 Fe2 2.5490(18) . ?
Fe2 C4 1.779(14) . ?
Fe2 P2 2.204(3) . ?
Fe2 P1 2.232(3) . ?
Fe2 S1 2.266(3) . ?
Fe2 S3 2.269(3) . ?
Fe3 C7 1.774(14) . ?
Fe3 C6 1.774(12) . ?
Fe3 C5 1.806(12) . ?
Fe3 S2 2.276(3) . ?
Fe3 S4 2.279(3) . ?
Fe3 Fe4 2.5397(19) . ?
Fe4 C8 1.724(11) . ?
Fe4 P3 2.194(3) . ?
Fe4 P4 2.231(3) . ?
Fe4 S4 2.246(3) . ?
Fe4 S2 2.282(3) . ?
S1 C9 1.836(10) . ?
S2 C12 1.840(9) . ?
S3 C17 1.836(11) . ?
S4 C20 1.832(10) . ?
P1 C33 1.832(11) . ?
P1 C27 1.838(10) . ?
P1 C25 1.852(10) . ?
P2 C45 1.805(11) . ?
P2 C39 1.840(10) . ?
P2 C26 1.845(10) . ?
P3 C59 1.824(11) . ?
P3 C53 1.815(12) . ?
P3 C51 1.831(11) . ?
P4 C71 1.820(10) . ?
P4 C65 1.830(13) . ?
P4 C52 1.833(12) . ?
N1 C10 1.499(13) . ?
N1 C11 1.511(12) . ?
N1 C13 1.509(14) . ?
N1 C14 1.548(14) . ?
N2 C19 1.505(13) . ?
N2 C18 1.513(13) . ?
N2 C21 1.548(15) . ?
N2 C22 1.543(14) . ?
C1 O1 1.143(12) . ?
C2 O2 1.116(13) . ?
C3 O3 1.154(12) . ?
C4 O4 1.138(13) . ?
C5 O5 1.124(13) . ?
C6 O6 1.160(13) . ?
C7 O7 1.153(14) . ?
C8 O8 1.179(12) . ?
C9 C10 1.525(14) . ?
C11 C12 1.542(14) . ?
C14 C15 1.524(17) . ?
C14 C16 1.565(16) . ?
C17 C18 1.507(14) . ?
C19 C20 1.522(15) . ?
C22 C24 1.511(16) . ?
C22 C23 1.509(18) . ?
C25 C26 1.527(14) . ?
C27 C28 1.381(15) . ?
C27 C32 1.406(14) . ?
C28 C29 1.381(15) . ?
C29 C30 1.367(17) . ?
C30 C31 1.399(17) . ?
C31 C32 1.384(15) . ?
C33 C34 1.376(14) . ?
C33 C38 1.403(15) . ?
C34 C35 1.344(17) . ?
C35 C36 1.391(19) . ?
C36 C37 1.388(18) . ?
C37 C38 1.346(16) . ?
C39 C44 1.360(15) . ?
C39 C40 1.384(15) . ?
C40 C41 1.378(17) . ?
C41 C42 1.336(19) . ?
C42 C43 1.365(18) . ?
C43 C44 1.401(16) . ?
C45 C50 1.385(14) . ?
C45 C46 1.385(14) . ?
C46 C47 1.377(16) . ?
C47 C48 1.410(17) . ?
C48 C49 1.358(17) . ?
C49 C50 1.378(17) . ?
C51 C52 1.544(19) . ?
C53 C58 1.401(16) . ?
C53 C54 1.410(15) . ?
C54 C55 1.378(19) . ?
C55 C56 1.38(2) . ?
C56 C57 1.392(18) . ?
C57 C58 1.372(17) . ?
C59 C64 1.367(14) . ?
C59 C60 1.403(16) . ?
C60 C61 1.377(17) . ?
C61 C62 1.393(18) . ?
C62 C63 1.349(18) . ?
C63 C64 1.350(15) . ?
C65 C70 1.402(18) . ?
C65 C66 1.402(16) . ?
C66 C67 1.38(2) . ?
C67 C68 1.31(3) . ?
C68 C69 1.38(2) . ?
C69 C70 1.361(19) . ?
C71 C76 1.377(16) . ?
C71 C72 1.418(16) . ?
C72 C73 1.387(15) . ?
C73 C74 1.388(18) . ?
C74 C75 1.340(18) . ?
C75 C76 1.371(16) . ?
S5 O11 1.401(9) . ?
S5 O10 1.406(9) . ?
S5 O9 1.421(8) . ?
S5 C77 1.755(12) . ?
C77 F3 1.346(13) . ?
C77 F1 1.317(13) . ?
C77 F2 1.328(13) . ?
S6 O14 1.412(10) . ?
S6 O13 1.405(10) . ?
S6 O12 1.431(9) . ?
S6 C78 1.715(11) . ?
C78 F6 1.373(12) . ?
C78 F4 1.337(11) . ?
C78 F5 1.328(12) . ?
O15 C80 1.44(3) . ?
O15 C81 1.50(3) . ?
C79 C80 1.35(3) . ?
C81 C82 1.455(18) . ?
C83 Cl1 1.672(17) . ?
C83 Cl2 1.697(17) . ?
C84 Cl4 1.652(19) . ?
C84 Cl3 1.676(19) . ?
N3 C86 0.93(2) . ?
C86 C87 1.60(3) . ?
N4 C88 1.09(2) . ?
C88 C89 1.41(3) . ?
