#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/28/4312810.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_4312810
loop_
_publ_author_name
'Jane Kuzelka'
'Joshua R. Farrell'
'Stephen J. Lippard'
_publ_section_title
;
 Modeling the Syn Disposition of Nitrogen Donors at the Active Sites of
 Carboxylate-Bridged Diiron Enzymes. Enforcing Dinuclearity and Kinetic
 Stability with a 1,2-Diethynylbenzene-Based Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8652
_journal_page_last               8662
_journal_paper_doi               10.1021/ic034928e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C109.25 H93 Cl6.5 F3 Fe2 N2 O14 S'
_chemical_formula_weight         2089.04
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.644(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.237(7)
_cell_length_b                   14.188(4)
_cell_length_c                   29.326(8)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      2.63
_cell_volume                     10381(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            75408
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.884258
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         18275
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1017P)²+25.1897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                14971
_reflns_number_total             18275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034928esi20030806_110655_6.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C109.25 H93 Cl6.50 F3 Fe2 N2 O14 S'
_cod_database_code               4312810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.24200(2) 0.69079(4) 0.49829(2) 0.02369(16) Uani 1 1 d . . .
Fe2 Fe 0.30524(2) 0.54678(4) 0.43747(2) 0.02421(16) Uani 1 1 d . . .
O1 O 0.32396(11) 0.6981(2) 0.53416(11) 0.0296(7) Uani 1 1 d . . .
O2 O 0.35857(11) 0.5733(2) 0.51048(10) 0.0289(6) Uani 1 1 d . . .
O3 O 0.23764(11) 0.7273(2) 0.43030(11) 0.0318(7) Uani 1 1 d . . .
O4 O 0.30492(12) 0.6798(2) 0.41142(11) 0.0300(7) Uani 1 1 d . . .
O5 O 0.22881(12) 0.5520(2) 0.50896(12) 0.0314(7) Uani 1 1 d . . .
O6 O 0.24816(12) 0.4816(2) 0.45052(11) 0.0324(7) Uani 1 1 d . . .
O7 O 0.24131(12) 0.7162(2) 0.56791(11) 0.0332(7) Uani 1 1 d . . .
O8 O 0.21916(15) 0.7605(3) 0.62926(12) 0.0510(10) Uani 1 1 d . . .
O9 O 0.37076(11) 0.5036(2) 0.42323(11) 0.0331(7) Uani 1 1 d . . .
O10 O 0.41904(12) 0.4369(3) 0.38690(13) 0.0441(9) Uani 1 1 d . . .
N1 N 0.15805(13) 0.7267(3) 0.47351(13) 0.0278(8) Uani 1 1 d . . .
N2 N 0.26087(13) 0.4925(2) 0.36197(12) 0.0258(7) Uani 1 1 d . . .
C1 C 0.12971(17) 0.7051(3) 0.42661(16) 0.0321(10) Uani 1 1 d . . .
H1A H 0.1450 0.6636 0.4115 0.039 Uiso 1 1 calc R . .
C2 C 0.07800(17) 0.7399(3) 0.39734(16) 0.0334(10) Uani 1 1 d . . .
C3 C 0.05657(17) 0.8039(3) 0.41870(17) 0.0343(10) Uani 1 1 d . . .
H3A H 0.0237 0.8317 0.4000 0.041 Uiso 1 1 calc R . .
C4 C 0.08441(17) 0.8278(3) 0.46920(17) 0.0312(10) Uani 1 1 d . . .
C5 C 0.13493(16) 0.7848(3) 0.49677(16) 0.0263(9) Uani 1 1 d . . .
C6 C 0.06192(19) 0.8905(3) 0.49295(19) 0.0385(11) Uani 1 1 d . . .
H6A H 0.0295 0.9199 0.4745 0.046 Uiso 1 1 calc R . .
C7 C 0.08733(19) 0.9082(4) 0.54271(19) 0.0404(11) Uani 1 1 d . . .
H7A H 0.0726 0.9506 0.5579 0.048 Uiso 1 1 calc R . .
C8 C 0.13515(18) 0.8630(3) 0.57062(18) 0.0357(10) Uani 1 1 d . . .
H8A H 0.1512 0.8735 0.6048 0.043 Uiso 1 1 calc R . .
C9 C 0.15964(17) 0.8026(3) 0.54903(16) 0.0281(9) Uani 1 1 d . . .
C10 C 0.05046(19) 0.7075(4) 0.34696(19) 0.0431(12) Uani 1 1 d . . .
C11 C 0.02734(19) 0.6818(4) 0.30504(18) 0.0428(12) Uani 1 1 d . . .
C12 C 0.00005(19) 0.6552(4) 0.25405(18) 0.0421(12) Uani 1 1 d . . .
C13 C -0.0493(2) 0.6945(5) 0.2250(2) 0.0586(16) Uani 1 1 d . A .
H13A H -0.0650 0.7360 0.2397 0.070 Uiso 1 1 calc R . .
C14 C -0.0759(2) 0.6743(5) 0.1748(2) 0.0594(17) Uani 1 1 d . . .
C15 C -0.05255(19) 0.6124(4) 0.15246(18) 0.0413(12) Uani 1 1 d . A .
C16 C -0.00408(18) 0.5705(4) 0.18176(18) 0.0385(11) Uani 1 1 d . . .
H16A H 0.0109 0.5274 0.1671 0.046 Uiso 1 1 calc R A .
C17 C 0.02304(18) 0.5904(3) 0.23204(18) 0.0362(10) Uani 1 1 d . A .
C18 C -0.1327(4) 0.7144(8) 0.1483(3) 0.051(2) Uani 0.75 1 d P A 7
H18A H -0.1551 0.6705 0.1232 0.061 Uiso 0.75 1 calc PR A 7
H18B H -0.1487 0.7250 0.1721 0.061 Uiso 0.75 1 calc PR A 7
C18A C -0.1170(9) 0.757(2) 0.1378(9) 0.030(5) Uani 0.25 1 d P A 8
H18C H -0.1117 0.8183 0.1538 0.036 Uiso 0.25 1 calc PR A 8
H18D H -0.1138 0.7624 0.1061 0.036 Uiso 0.25 1 calc PR A 8
C19 C -0.1279(4) 0.8051(8) 0.1247(4) 0.067(3) Uani 0.75 1 d P A 7
H19A H -0.1629 0.8323 0.1078 0.100 Uiso 0.75 1 calc PR A 7
H19B H -0.1122 0.7937 0.1012 0.100 Uiso 0.75 1 calc PR A 7
H19C H -0.1057 0.8479 0.1499 0.100 Uiso 0.75 1 calc PR A 7
C19A C -0.1704(8) 0.7113(17) 0.1325(8) 0.047(6) Uani 0.25 1 d P A 8
H19D H -0.1997 0.7501 0.1118 0.071 Uiso 0.25 1 calc PR A 8
H19E H -0.1712 0.7050 0.1648 0.071 Uiso 0.25 1 calc PR A 8
H19F H -0.1734 0.6501 0.1176 0.071 Uiso 0.25 1 calc PR A 8
C20 C -0.0766(2) 0.5897(4) 0.09705(18) 0.0455(13) Uani 1 1 d . . .
H20A H -0.0777 0.5218 0.0928 0.055 Uiso 1 1 calc R A .
H20B H -0.1131 0.6129 0.0824 0.055 Uiso 1 1 calc R . .
C21 C -0.0451(2) 0.6326(5) 0.0697(2) 0.0555(15) Uani 1 1 d . A .
H21A H -0.0617 0.6160 0.0351 0.083 Uiso 1 1 calc R . .
H21B H -0.0091 0.6091 0.0837 0.083 Uiso 1 1 calc R . .
H21C H -0.0447 0.7000 0.0731 0.083 Uiso 1 1 calc R . .
C22 C 0.07390(18) 0.5479(3) 0.26013(17) 0.0366(11) Uani 1 1 d . . .
C23 C 0.11671(18) 0.5130(4) 0.28102(17) 0.0357(10) Uani 1 1 d . A .
C24 C 0.21022(17) 0.5199(3) 0.34189(15) 0.0291(9) Uani 1 1 d . A .
H24A H 0.2010 0.5740 0.3546 0.035 Uiso 1 1 calc R . .
C25 C 0.16933(16) 0.4731(3) 0.30286(16) 0.0297(9) Uani 1 1 d . . .
C26 C 0.18235(17) 0.3899(3) 0.28642(16) 0.0318(10) Uani 1 1 d . A .
H26A H 0.1558 0.3545 0.2623 0.038 Uiso 1 1 calc R . .
C27 C 0.23575(17) 0.3583(3) 0.30595(16) 0.0299(9) Uani 1 1 d . . .
C28 C 0.27494(16) 0.4139(3) 0.34306(15) 0.0263(9) Uani 1 1 d . A .
C29 C 0.2513(2) 0.2751(3) 0.28898(19) 0.0403(11) Uani 1 1 d . A .
H29A H 0.2253 0.2367 0.2662 0.048 Uiso 1 1 calc R . .
C30 C 0.3036(2) 0.2504(4) 0.3053(2) 0.0474(13) Uani 1 1 d . . .
H30A H 0.3133 0.1948 0.2943 0.057 Uiso 1 1 calc R A .
C31 C 0.3429(2) 0.3085(4) 0.33890(19) 0.0429(12) Uani 1 1 d . A .
H31A H 0.3788 0.2926 0.3484 0.051 Uiso 1 1 calc R . .
C32 C 0.33010(17) 0.3886(3) 0.35837(16) 0.0306(9) Uani 1 1 d . . .
C33 C 0.21038(18) 0.7559(3) 0.58163(16) 0.0315(10) Uani 1 1 d . . .
C34 C 0.2676(3) 0.7133(5) 0.6647(2) 0.0630(18) Uani 1 1 d . . .
H34A H 0.2696 0.6505 0.6525 0.076 Uiso 1 1 calc R . .
H34B H 0.2646 0.7068 0.6964 0.076 Uiso 1 1 calc R . .
C35 C 0.3174(3) 0.7648(6) 0.6724(3) 0.083(2) Uani 1 1 d . . .
H35A H 0.3476 0.7311 0.6958 0.125 Uiso 1 1 calc R . .
H35B H 0.3160 0.8266 0.6850 0.125 Uiso 1 1 calc R . .
H35C H 0.3212 0.7699 0.6413 0.125 Uiso 1 1 calc R . .
C36 C 0.37384(17) 0.4485(3) 0.39264(17) 0.0322(10) Uani 1 1 d . A .
C37 C 0.46518(18) 0.4938(4) 0.4183(2) 0.0508(14) Uani 1 1 d . . .
H37A H 0.4981 0.4627 0.4215 0.061 Uiso 1 1 calc R . .
H37B H 0.4653 0.5002 0.4513 0.061 Uiso 1 1 calc R . .
C38 C 0.4624(2) 0.5880(5) 0.3960(3) 0.0660(18) Uani 1 1 d . . .
H38A H 0.4928 0.6247 0.4167 0.099 Uiso 1 1 calc R . .
H38B H 0.4300 0.6190 0.3933 0.099 Uiso 1 1 calc R . .
H38C H 0.4627 0.5815 0.3635 0.099 Uiso 1 1 calc R . .
C39 C 0.36069(16) 0.6409(3) 0.53875(15) 0.0263(9) Uani 1 1 d . . .
C40 C 0.41355(16) 0.6561(3) 0.58362(16) 0.0297(9) Uani 1 1 d . . .
C41 C 0.44821(17) 0.7288(3) 0.58364(16) 0.0319(10) Uani 1 1 d . . .
C42 C 0.49574(18) 0.7414(4) 0.62529(18) 0.0406(11) Uani 1 1 d . . .
H42A H 0.5189 0.7898 0.6256 0.049 Uiso 1 1 calc R . .
C43 C 0.50915(19) 0.6831(4) 0.66623(18) 0.0461(13) Uani 1 1 d . . .
H43A H 0.5412 0.6920 0.6938 0.055 Uiso 1 1 calc R . .
C44 C 0.47465(19) 0.6111(4) 0.66595(18) 0.0421(12) Uani 1 1 d . . .
H44A H 0.4837 0.5719 0.6935 0.050 Uiso 1 1 calc R . .
C45 C 0.42691(17) 0.5969(3) 0.62512(16) 0.0328(10) Uani 1 1 d . . .
C46 C 0.43734(16) 0.7929(3) 0.54013(17) 0.0311(10) Uani 1 1 d . . .
C47 C 0.41948(16) 0.7595(3) 0.49150(16) 0.0314(10) Uani 1 1 d . . .
H47A H 0.4126 0.6955 0.4852 0.038 Uiso 1 1 calc R . .
C48 C 0.41184(17) 0.8204(3) 0.45239(17) 0.0350(10) Uani 1 1 d . . .
H48A H 0.3996 0.7963 0.4203 0.042 Uiso 1 1 calc R . .
C49 C 0.42169(18) 0.9155(4) 0.45949(19) 0.0396(11) Uani 1 1 d . . .
C50 C 0.4124(2) 0.9810(4) 0.4165(2) 0.0531(14) Uani 1 1 d . . .
H50A H 0.4214 1.0442 0.4287 0.080 Uiso 1 1 calc R . .
H50B H 0.3754 0.9784 0.3939 0.080 Uiso 1 1 calc R . .
H50C H 0.4344 0.9622 0.3995 0.080 Uiso 1 1 calc R . .
C51 C 0.4403(2) 0.9488(4) 0.5080(2) 0.0435(12) Uani 1 1 d . . .
H51A H 0.4481 1.0126 0.5140 0.052 Uiso 1 1 calc R . .
C52 C 0.44762(18) 0.8894(4) 0.54757(19) 0.0395(11) Uani 1 1 d . . .
H52A H 0.4596 0.9141 0.5796 0.047 Uiso 1 1 calc R . .
C53 C 0.39166(18) 0.5180(3) 0.62818(16) 0.0341(10) Uani 1 1 d . . .
C54 C 0.4141(2) 0.4298(4) 0.64638(18) 0.0426(12) Uani 1 1 d . . .
H54A H 0.4504 0.4198 0.6549 0.051 Uiso 1 1 calc R . .
C55 C 0.3831(2) 0.3577(4) 0.6519(2) 0.0480(13) Uani 1 1 d . . .
H55A H 0.3990 0.2999 0.6640 0.058 Uiso 1 1 calc R . .
C56 C 0.3287(2) 0.3688(4) 0.63986(18) 0.0440(12) Uani 1 1 d . . .
C57 C 0.2949(3) 0.2899(4) 0.6458(3) 0.0630(16) Uani 1 1 d . . .
H57A H 0.3169 0.2352 0.6587 0.095 Uiso 1 1 calc R . .
H57B H 0.2670 0.2752 0.6141 0.095 Uiso 1 1 calc R . .
H57C H 0.2793 0.3089 0.6685 0.095 Uiso 1 1 calc R . .
C58 C 0.30625(19) 0.4562(4) 0.62153(18) 0.0390(11) Uani 1 1 d . . .
H58A H 0.2698 0.4656 0.6127 0.047 Uiso 1 1 calc R . .
C59 C 0.33720(18) 0.5298(3) 0.61620(17) 0.0355(10) Uani 1 1 d . . .
H59A H 0.3213 0.5878 0.6045 0.043 Uiso 1 1 calc R . .
C60 C 0.26991(15) 0.7394(3) 0.40970(14) 0.0247(9) Uani 1 1 d . . .
C61 C 0.26527(16) 0.8277(3) 0.38009(16) 0.0291(9) Uani 1 1 d . . .
C62 C 0.26643(18) 0.8235(3) 0.33253(16) 0.0327(10) Uani 1 1 d . . .
C63 C 0.2609(2) 0.9065(4) 0.30572(19) 0.0472(13) Uani 1 1 d . . .
H63A H 0.2618 0.9041 0.2744 0.057 Uiso 1 1 calc R . .
C64 C 0.2543(2) 0.9921(4) 0.3245(2) 0.0516(14) Uani 1 1 d . . .
H64A H 0.2509 1.0470 0.3061 0.062 Uiso 1 1 calc R . .
C65 C 0.2526(2) 0.9955(3) 0.37112(19) 0.0439(12) Uani 1 1 d . . .
H65A H 0.2480 1.0532 0.3838 0.053 Uiso 1 1 calc R . .
C66 C 0.25782(18) 0.9149(3) 0.39905(17) 0.0329(10) Uani 1 1 d . . .
C67 C 0.27027(18) 0.7341(3) 0.30704(16) 0.0319(10) Uani 1 1 d . . .
C68 C 0.31901(19) 0.6924(4) 0.31444(18) 0.0395(11) Uani 1 1 d . . .
H68A H 0.3506 0.7181 0.3376 0.047 Uiso 1 1 calc R . .
C69 C 0.3211(2) 0.6135(4) 0.28792(18) 0.0410(11) Uani 1 1 d . . .
H69A H 0.3542 0.5864 0.2936 0.049 Uiso 1 1 calc R . .
C70 C 0.2750(2) 0.5736(3) 0.25292(17) 0.0382(11) Uani 1 1 d . . .
C71 C 0.2785(3) 0.4863(4) 0.2245(2) 0.0518(14) Uani 1 1 d . . .
H71A H 0.2432 0.4681 0.2018 0.078 Uiso 1 1 calc R . .
H71B H 0.2945 0.4359 0.2475 0.078 Uiso 1 1 calc R . .
H71C H 0.3000 0.4997 0.2061 0.078 Uiso 1 1 calc R . .
C72 C 0.2266(2) 0.6156(4) 0.24501(18) 0.0408(12) Uani 1 1 d . . .
H72A H 0.1952 0.5903 0.2215 0.049 Uiso 1 1 calc R . .
C73 C 0.2243(2) 0.6949(4) 0.27159(17) 0.0395(11) Uani 1 1 d . . .
H73A H 0.1913 0.7223 0.2655 0.047 Uiso 1 1 calc R . .
C74 C 0.25601(18) 0.9262(3) 0.44871(17) 0.0308(9) Uani 1 1 d . . .
C75 C 0.3007(2) 0.9090(4) 0.49239(19) 0.0438(12) Uani 1 1 d . . .
H75A H 0.3316 0.8843 0.4907 0.053 Uiso 1 1 calc R . .
C76 C 0.2998(2) 0.9279(4) 0.53767(18) 0.0432(12) Uani 1 1 d . . .
H76A H 0.3302 0.9156 0.5663 0.052 Uiso 1 1 calc R . .
C77 C 0.2549(2) 0.9650(3) 0.54211(18) 0.0374(11) Uani 1 1 d . . .
C78 C 0.2557(2) 0.9922(4) 0.5921(2) 0.0501(13) Uani 1 1 d . . .
H78A H 0.2212 1.0164 0.5879 0.075 Uiso 1 1 calc R . .
H78B H 0.2824 1.0397 0.6070 0.075 Uiso 1 1 calc R . .
H78C H 0.2639 0.9378 0.6134 0.075 Uiso 1 1 calc R . .
C79 C 0.20952(19) 0.9771(3) 0.49894(18) 0.0352(10) Uani 1 1 d . . .
H79A H 0.1781 0.9979 0.5010 0.042 Uiso 1 1 calc R . .
C80 C 0.20981(18) 0.9589(3) 0.45285(18) 0.0344(10) Uani 1 1 d . . .
H80A H 0.1788 0.9685 0.4243 0.041 Uiso 1 1 calc R . .
C81 C 0.23198(15) 0.4811(3) 0.48530(15) 0.0265(9) Uani 1 1 d . . .
C82 C 0.21411(17) 0.3878(3) 0.49776(16) 0.0284(9) Uani 1 1 d . . .
C83 C 0.24254(17) 0.3046(3) 0.49951(17) 0.0318(10) Uani 1 1 d . . .
C84 C 0.2235(2) 0.2201(3) 0.5099(2) 0.0418(12) Uani 1 1 d . . .
H84A H 0.2426 0.1649 0.5114 0.050 Uiso 1 1 calc R . .
C85 C 0.1773(2) 0.2160(4) 0.5179(2) 0.0466(13) Uani 1 1 d . . .
H85A H 0.1650 0.1584 0.5244 0.056 Uiso 1 1 calc R . .
C86 C 0.1492(2) 0.2975(3) 0.5164(2) 0.0416(11) Uani 1 1 d . . .
H86A H 0.1180 0.2947 0.5220 0.050 Uiso 1 1 calc R . .
C87 C 0.16693(17) 0.3841(3) 0.50645(17) 0.0314(9) Uani 1 1 d . . .
C88 C 0.29334(18) 0.2989(3) 0.49142(18) 0.0348(10) Uani 1 1 d . . .
C89 C 0.33671(17) 0.3573(3) 0.51597(17) 0.0325(10) Uani 1 1 d . . .
H89A H 0.3338 0.4050 0.5365 0.039 Uiso 1 1 calc R . .
C90 C 0.38425(18) 0.3452(4) 0.51031(19) 0.0403(11) Uani 1 1 d . . .
H90A H 0.4127 0.3858 0.5268 0.048 Uiso 1 1 calc R . .
C91 C 0.3907(2) 0.2740(4) 0.4806(2) 0.0439(12) Uani 1 1 d . . .
C92 C 0.4434(2) 0.2596(5) 0.4758(3) 0.0625(17) Uani 1 1 d . . .
H92A H 0.4403 0.2075 0.4539 0.094 Uiso 1 1 calc R . .
H92B H 0.4710 0.2466 0.5080 0.094 Uiso 1 1 calc R . .
H92C H 0.4524 0.3156 0.4625 0.094 Uiso 1 1 calc R . .
C93 C 0.3472(2) 0.2163(4) 0.4563(2) 0.0541(15) Uani 1 1 d . . .
H93A H 0.3500 0.1684 0.4359 0.065 Uiso 1 1 calc R . .
C94 C 0.2996(2) 0.2281(4) 0.4617(2) 0.0502(14) Uani 1 1 d . . .
H94A H 0.2712 0.1877 0.4450 0.060 Uiso 1 1 calc R . .
C95 C 0.13000(18) 0.4652(3) 0.5020(2) 0.0380(11) Uani 1 1 d . . .
C96 C 0.1310(3) 0.5108(4) 0.5440(3) 0.0601(16) Uani 1 1 d . . .
H96A H 0.1588 0.4988 0.5747 0.072 Uiso 1 1 calc R . .
C97 C 0.0910(3) 0.5743(5) 0.5409(3) 0.078(2) Uani 1 1 d . . .
H97A H 0.0925 0.6044 0.5696 0.094 Uiso 1 1 calc R . .
C98 C 0.0497(3) 0.5932(4) 0.4970(4) 0.074(2) Uani 1 1 d . . .
C99 C 0.0036(3) 0.6579(6) 0.4931(5) 0.127(4) Uani 1 1 d . . .
H99A H 0.0094 0.6815 0.5255 0.190 Uiso 1 1 calc R . .
H99B H -0.0294 0.6233 0.4798 0.190 Uiso 1 1 calc R . .
H99C H 0.0018 0.7097 0.4714 0.190 Uiso 1 1 calc R . .
C100 C 0.0496(2) 0.5518(5) 0.4548(3) 0.076(2) Uani 1 1 d . . .
H10A H 0.0225 0.5666 0.4241 0.092 Uiso 1 1 calc R . .
C101 C 0.0897(2) 0.4873(4) 0.4571(2) 0.0586(15) Uani 1 1 d . . .
H10B H 0.0888 0.4595 0.4281 0.070 Uiso 1 1 calc R . .
S1 S 0.09369(6) 0.40449(10) 0.14886(6) 0.0335(6) Uiso 0.823(7) 1 d P B 1
S1A S 0.1053(4) 0.4064(7) 0.1269(4) 0.066(4) Uiso 0.177(7) 1 d P B 2
F1 F 0.1058(3) 0.2517(4) 0.1055(2) 0.160(3) Uani 1 1 d . . .
F2 F 0.1485(4) 0.3788(5) 0.0968(3) 0.183(4) Uani 1 1 d . . .
F3 F 0.1766(2) 0.2970(4) 0.1670(3) 0.150(3) Uani 1 1 d . . .
O11 O 0.08133(17) 0.3438(4) 0.18153(15) 0.0683(12) Uani 1 1 d . . .
O12 O 0.13019(17) 0.4786(3) 0.17017(17) 0.0699(12) Uani 1 1 d . . .
O13 O 0.04890(16) 0.4315(3) 0.10546(17) 0.0765(15) Uani 1 1 d . . .
C102 C 0.1341(5) 0.3284(6) 0.1280(4) 0.097(3) Uani 1 1 d . B .
O1S O 0.09667(17) 0.8375(3) 0.22710(17) 0.0691(12) Uani 1 1 d . . .
C1S C 0.1125(3) 0.9003(6) 0.3065(3) 0.091(3) Uani 1 1 d . . .
H1SA H 0.0967 0.9329 0.3260 0.136 Uiso 1 1 calc R . .
H1SB H 0.1417 0.9370 0.3055 0.136 Uiso 1 1 calc R . .
H1SC H 0.1256 0.8401 0.3213 0.136 Uiso 1 1 calc R . .
C2S C 0.0713(3) 0.8864(5) 0.2549(3) 0.0750(19) Uani 1 1 d . . .
H2SA H 0.0415 0.8497 0.2555 0.090 Uiso 1 1 calc R . .
H2SB H 0.0577 0.9469 0.2395 0.090 Uiso 1 1 calc R . .
C3S C 0.0611(3) 0.8129(5) 0.1787(3) 0.0716(18) Uani 1 1 d . . .
H3SA H 0.0481 0.8693 0.1588 0.086 Uiso 1 1 calc R . .
H3SB H 0.0305 0.7794 0.1799 0.086 Uiso 1 1 calc R . .
C4S C 0.0903(3) 0.7513(6) 0.1561(3) 0.081(2) Uani 1 1 d . . .
H4SA H 0.0665 0.7338 0.1230 0.121 Uiso 1 1 calc R . .
H4SB H 0.1029 0.6956 0.1760 0.121 Uiso 1 1 calc R . .
H4SC H 0.1203 0.7852 0.1549 0.121 Uiso 1 1 calc R . .
C10S C 0.5931(7) 0.5320(17) 0.8065(8) 0.059(7) Uani 0.25 1 d PD . .
C5S C 0.5358(5) 0.3522(10) 0.7651(6) 0.069(4) Uani 0.50 1 d PD . .
Cl1 Cl 0.5284(3) 0.2669(8) 0.7283(4) 0.215(5) Uani 0.50 1 d PD . .
Cl2 Cl 0.5703(4) 0.4430(8) 0.7670(4) 0.319(5) Uani 0.75 1 d PDU . .
C6S C 0.5925(10) 0.6353(10) 0.9111(7) 0.105(7) Uani 0.50 1 d P . .
Cl3 Cl 0.5977(3) 0.5852(4) 0.8614(2) 0.183(2) Uani 0.75 1 d PDU . .
Cl4 Cl 0.5282(2) 0.6567(4) 0.9003(2) 0.1099(15) Uani 0.50 1 d P . .
C7S C -0.1483(4) 0.5124(7) 0.3125(4) 0.110(3) Uani 1 1 d . . .
Cl5 Cl -0.21182(9) 0.54378(16) 0.31041(8) 0.0902(6) Uani 1 1 d . C .
Cl6 Cl -0.1267(4) 0.6033(6) 0.2840(4) 0.115(3) Uani 0.50 1 d P C 3
Cl6A Cl -0.1141(7) 0.6011(11) 0.3010(8) 0.269(10) Uani 0.50 1 d P C 4
C8S C 0.4033(7) 0.5081(10) 0.7602(5) 0.165(6) Uani 1 1 d D . .
Cl7 Cl 0.4119(3) 0.4064(4) 0.78908(18) 0.244(3) Uani 1 1 d . D .
Cl8 Cl 0.3704(4) 0.5822(7) 0.7754(2) 0.306(6) Uani 0.75 1 d P D 10
Cl8A Cl 0.4472(10) 0.5737(16) 0.8045(11) 0.36(2) Uani 0.25 1 d PD D 11
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'
Fe Fe 0.3463 0.8444 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O3 Fe1 O5 116.99(13) . . ?
O3 Fe1 O1 96.57(12) . . ?
O5 Fe1 O1 101.03(12) . . ?
O3 Fe1 O7 154.85(13) . . ?
O5 Fe1 O7 86.88(12) . . ?
O1 Fe1 O7 85.66(12) . . ?
O3 Fe1 N1 88.40(13) . . ?
O5 Fe1 N1 92.94(13) . . ?
O1 Fe1 N1 160.96(13) . . ?
O7 Fe1 N1 82.22(13) . . ?
O3 Fe1 Fe2 60.20(9) . . ?
O5 Fe1 Fe2 71.10(8) . . ?
O1 Fe1 Fe2 69.03(8) . . ?
O7 Fe1 Fe2 141.64(9) . . ?
N1 Fe1 Fe2 128.50(10) . . ?
O6 Fe2 O4 128.47(13) . . ?
O6 Fe2 O9 134.94(13) . . ?
O4 Fe2 O9 94.18(12) . . ?
O6 Fe2 O2 99.44(12) . . ?
O4 Fe2 O2 96.57(12) . . ?
O9 Fe2 O2 87.66(12) . . ?
O6 Fe2 N2 82.73(13) . . ?
O4 Fe2 N2 91.65(12) . . ?
O9 Fe2 N2 82.17(12) . . ?
O2 Fe2 N2 167.37(12) . . ?
O6 Fe2 Fe1 66.20(9) . . ?
O4 Fe2 Fe1 74.15(8) . . ?
O9 Fe2 Fe1 153.08(9) . . ?
O2 Fe2 Fe1 70.17(8) . . ?
N2 Fe2 Fe1 121.56(9) . . ?
C39 O1 Fe1 132.9(3) . . ?
C39 O2 Fe2 130.3(3) . . ?
C60 O3 Fe1 137.0(3) . . ?
C60 O4 Fe2 121.8(3) . . ?
C81 O5 Fe1 129.5(3) . . ?
C81 O6 Fe2 135.8(3) . . ?
C33 O7 Fe1 133.6(3) . . ?
C33 O8 C34 117.1(4) . . ?
C36 O9 Fe2 130.9(3) . . ?
C36 O10 C37 117.4(4) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Fe1 113.2(3) . . ?
C5 N1 Fe1 127.4(3) . . ?
C1 N1 N2 60.9(2) . . ?
C5 N1 N2 176.1(3) . . ?
Fe1 N1 N2 53.06(8) . . ?
C24 N2 C28 118.1(4) . . ?
C24 N2 Fe2 113.6(3) . . ?
C28 N2 Fe2 124.4(3) . . ?
C24 N2 N1 57.0(2) . . ?
C28 N2 N1 158.3(2) . . ?
Fe2 N2 N1 56.70(8) . . ?
N1 C1 C2 125.3(4) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C10 122.9(4) . . ?
C1 C2 C10 119.7(4) . . ?
C2 C3 C4 119.7(4) . . ?
C3 C4 C6 120.9(4) . . ?
C3 C4 C5 118.9(4) . . ?
C6 C4 C5 120.1(4) . . ?
N1 C5 C4 120.4(4) . . ?
N1 C5 C9 121.8(4) . . ?
C4 C5 C9 117.8(4) . . ?
C7 C6 C4 120.6(4) . . ?
C6 C7 C8 120.0(4) . . ?
C9 C8 C7 121.8(4) . . ?
C8 C9 C5 119.6(4) . . ?
C8 C9 C33 118.4(4) . . ?
C5 C9 C33 121.9(4) . . ?
C11 C10 C2 179.2(6) . . ?
C10 C11 C12 177.3(6) . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 C11 120.4(5) . . ?
C17 C12 C11 120.8(4) . . ?
C14 C13 C12 122.3(5) . . ?
C13 C14 C15 119.1(5) . . ?
C13 C14 C18 116.9(5) . . ?
C15 C14 C18 123.6(5) . . ?
C13 C14 C18A 118.0(8) . . ?
C15 C14 C18A 116.6(9) . . ?
C18 C14 C18A 30.8(7) . . ?
C16 C15 C14 118.7(5) . . ?
C16 C15 C20 117.7(4) . . ?
C14 C15 C20 123.6(4) . . ?
C15 C16 C17 122.7(5) . . ?
C16 C17 C12 118.4(4) . . ?
C16 C17 C22 120.4(4) . . ?
C12 C17 C22 121.2(4) . . ?
C19 C18 C14 107.3(10) . . ?
C19A C18A C14 97(2) . . ?
C21 C20 C15 112.8(4) . . ?
C23 C22 C17 176.2(5) . . ?
C22 C23 C25 175.3(5) . . ?
N2 C24 C25 124.7(4) . . ?
C26 C25 C24 117.4(4) . . ?
C26 C25 C23 122.4(4) . . ?
C24 C25 C23 120.2(4) . . ?
C25 C26 C27 120.1(4) . . ?
C26 C27 C29 122.1(4) . . ?
C26 C27 C28 118.2(4) . . ?
C29 C27 C28 119.7(4) . . ?
N2 C28 C27 121.2(4) . . ?
N2 C28 C32 120.5(4) . . ?
C27 C28 C32 118.2(4) . . ?
C30 C29 C27 121.0(4) . . ?
C29 C30 C31 119.8(4) . . ?
C32 C31 C30 121.9(4) . . ?
C31 C32 C28 119.1(4) . . ?
C31 C32 C36 119.1(4) . . ?
C28 C32 C36 121.8(4) . . ?
O7 C33 O8 121.3(4) . . ?
O7 C33 C9 125.9(4) . . ?
O8 C33 C9 112.7(4) . . ?
O8 C34 C35 113.1(6) . . ?
O9 C36 O10 121.2(4) . . ?
O9 C36 C32 126.4(4) . . ?
O10 C36 C32 112.3(4) . . ?
O10 C37 C38 110.0(5) . . ?
O1 C39 O2 126.9(4) . . ?
O1 C39 C40 116.0(4) . . ?
O2 C39 C40 117.1(4) . . ?
C41 C40 C45 120.1(4) . . ?
C41 C40 C39 120.5(4) . . ?
C45 C40 C39 119.4(4) . . ?
C42 C41 C40 119.1(4) . . ?
C42 C41 C46 117.9(4) . . ?
C40 C41 C46 123.0(4) . . ?
C43 C42 C41 121.0(5) . . ?
C42 C43 C44 119.6(4) . . ?
C45 C44 C43 120.8(5) . . ?
C44 C45 C40 119.3(4) . . ?
C44 C45 C53 117.3(4) . . ?
C40 C45 C53 123.3(4) . . ?
C47 C46 C52 117.4(4) . . ?
C47 C46 C41 122.3(4) . . ?
C52 C46 C41 120.2(4) . . ?
C48 C47 C46 120.7(4) . . ?
C49 C48 C47 122.1(4) . . ?
C48 C49 C51 117.3(5) . . ?
C48 C49 C50 121.5(5) . . ?
C51 C49 C50 121.2(5) . . ?
C52 C51 C49 121.6(5) . . ?
C51 C52 C46 120.9(5) . . ?
C59 C53 C54 117.5(5) . . ?
C59 C53 C45 122.6(4) . . ?
C54 C53 C45 119.8(4) . . ?
C55 C54 C53 120.9(5) . . ?
C54 C55 C56 122.0(5) . . ?
C55 C56 C58 117.2(5) . . ?
C55 C56 C57 121.9(5) . . ?
C58 C56 C57 120.9(5) . . ?
C59 C58 C56 121.4(5) . . ?
C58 C59 C53 121.0(5) . . ?
O4 C60 O3 123.4(4) . . ?
O4 C60 C61 118.1(4) . . ?
O3 C60 C61 118.5(4) . . ?
C66 C61 C62 119.5(4) . . ?
C66 C61 C60 119.9(4) . . ?
C62 C61 C60 120.5(4) . . ?
C63 C62 C61 119.0(4) . . ?
C63 C62 C67 116.7(4) . . ?
C61 C62 C67 124.3(4) . . ?
C64 C63 C62 121.6(5) . . ?
C63 C64 C65 119.1(5) . . ?
C66 C65 C64 121.4(5) . . ?
C65 C66 C61 119.4(4) . . ?
C65 C66 C74 117.1(4) . . ?
C61 C66 C74 123.4(4) . . ?
C73 C67 C68 117.8(4) . . ?
C73 C67 C62 119.5(4) . . ?
C68 C67 C62 122.4(4) . . ?
C69 C68 C67 120.8(4) . . ?
C68 C69 C70 121.3(5) . . ?
C72 C70 C69 118.1(4) . . ?
C72 C70 C71 121.8(5) . . ?
C69 C70 C71 120.1(5) . . ?
C70 C72 C73 120.8(5) . . ?
C67 C73 C72 121.2(5) . . ?
C75 C74 C80 117.8(4) . . ?
C75 C74 C66 121.5(4) . . ?
C80 C74 C66 120.6(4) . . ?
C76 C75 C74 120.7(5) . . ?
C75 C76 C77 121.8(5) . . ?
C79 C77 C76 117.5(4) . . ?
C79 C77 C78 121.2(5) . . ?
C76 C77 C78 121.4(5) . . ?
C80 C79 C77 121.4(4) . . ?
C79 C80 C74 120.6(4) . . ?
O5 C81 O6 124.7(4) . . ?
O5 C81 C82 118.3(4) . . ?
O6 C81 C82 117.0(4) . . ?
C83 C82 C87 119.5(4) . . ?
C83 C82 C81 121.5(4) . . ?
C87 C82 C81 119.0(4) . . ?
C84 C83 C82 119.1(4) . . ?
C84 C83 C88 116.0(4) . . ?
C82 C83 C88 124.9(4) . . ?
C85 C84 C83 121.6(4) . . ?
C84 C85 C86 119.6(5) . . ?
C85 C86 C87 120.8(4) . . ?
C86 C87 C82 119.3(4) . . ?
C86 C87 C95 114.7(4) . . ?
C82 C87 C95 125.8(4) . . ?
C94 C88 C89 117.7(4) . . ?
C94 C88 C83 119.7(4) . . ?
C89 C88 C83 122.4(4) . . ?
C90 C89 C88 120.6(4) . . ?
C89 C90 C91 121.7(5) . . ?
C93 C91 C90 117.1(4) . . ?
C93 C91 C92 121.6(5) . . ?
C90 C91 C92 121.3(5) . . ?
C94 C93 C91 121.5(5) . . ?
C93 C94 C88 121.4(5) . . ?
C101 C95 C96 118.1(5) . . ?
C101 C95 C87 120.7(5) . . ?
C96 C95 C87 120.6(5) . . ?
C95 C96 C97 120.7(7) . . ?
C98 C97 C96 121.4(7) . . ?
C97 C98 C100 118.4(6) . . ?
C97 C98 C99 122.4(9) . . ?
C100 C98 C99 119.2(9) . . ?
C98 C100 C101 121.0(7) . . ?
C95 C101 C100 120.2(7) . . ?
O12 S1 O13 113.3(3) . . ?
O12 S1 O11 117.9(3) . . ?
O13 S1 O11 114.6(3) . . ?
O12 S1 C102 100.3(4) . . ?
O13 S1 C102 106.2(4) . . ?
O11 S1 C102 101.9(4) . . ?
C102 S1A O13 135.8(9) . . ?
C102 S1A O12 117.4(9) . . ?
O13 S1A O12 103.3(8) . . ?
C102 S1A F2 48.4(6) . . ?
O13 S1A F2 129.5(9) . . ?
O12 S1A F2 113.0(7) . . ?
C102 S1A O11 89.4(7) . . ?
O13 S1A O11 80.8(6) . . ?
O12 S1A O11 80.1(6) . . ?
F2 S1A O11 137.7(6) . . ?
C102 F2 S1A 48.9(6) . . ?
S1 O11 S1A 12.9(3) . . ?
S1 O12 S1A 31.7(4) . . ?
S1 O13 S1A 33.3(5) . . ?
F3 C102 F2 111.7(9) . . ?
F3 C102 F1 106.3(8) . . ?
F2 C102 F1 111.3(8) . . ?
F3 C102 S1A 126.3(9) . . ?
F2 C102 S1A 82.7(9) . . ?
F1 C102 S1A 116.0(10) . . ?
F3 C102 S1 110.3(6) . . ?
F2 C102 S1 107.3(7) . . ?
F1 C102 S1 110.0(7) . . ?
S1A C102 S1 25.1(6) . . ?
C3S O1S C2S 113.4(5) . . ?
O1S C2S C1S 107.5(6) . . ?
O1S C3S C4S 108.4(6) . . ?
Cl2 C10S Cl3 147.8(17) . . ?
Cl1 C5S Cl2 123.9(10) . . ?
C5S Cl2 C10S 134.2(13) . . ?
Cl4 C6S Cl3 110.9(13) . . ?
C6S Cl3 C10S 171.8(11) . . ?
Cl6A C7S Cl6 15.8(10) . . ?
Cl6A C7S Cl5 114.8(8) . . ?
Cl6 C7S Cl5 108.0(5) . . ?
Cl8 C8S Cl7 115.1(10) . . ?
Cl8 C8S Cl8A 73.3(11) . . ?
Cl7 C8S Cl8A 100.4(12) . . ?
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 O3 2.017(3) . ?
Fe1 O5 2.048(3) . ?
Fe1 O1 2.054(3) . ?
Fe1 O7 2.081(3) . ?
Fe1 N1 2.164(3) . ?
Fe1 Fe2 3.5760(9) . ?
Fe2 O6 1.974(3) . ?
Fe2 O4 2.034(3) . ?
Fe2 O9 2.081(3) . ?
Fe2 O2 2.084(3) . ?
Fe2 N2 2.193(3) . ?
O1 C39 1.252(5) . ?
O2 C39 1.254(5) . ?
O3 C60 1.262(5) . ?
O4 C60 1.261(5) . ?
O5 C81 1.245(5) . ?
O6 C81 1.263(5) . ?
O7 C33 1.209(5) . ?
O8 C33 1.321(5) . ?
O8 C34 1.472(6) . ?
O9 C36 1.217(5) . ?
O10 C36 1.318(5) . ?
O10 C37 1.467(6) . ?
N1 C1 1.315(6) . ?
N1 C5 1.373(5) . ?
N1 N2 6.077(5) . ?
N2 C24 1.322(5) . ?
N2 C28 1.367(5) . ?
C1 C2 1.412(6) . ?
C2 C3 1.361(6) . ?
C2 C10 1.437(7) . ?
C3 C4 1.408(6) . ?
C4 C6 1.412(6) . ?
C4 C5 1.424(6) . ?
C5 C9 1.428(6) . ?
C6 C7 1.364(7) . ?
C7 C8 1.386(7) . ?
C8 C9 1.385(6) . ?
C9 C33 1.484(6) . ?
C10 C11 1.192(7) . ?
C11 C12 1.428(7) . ?
C12 C13 1.387(7) . ?
C12 C17 1.406(7) . ?
C13 C14 1.386(7) . ?
C14 C15 1.392(7) . ?
C14 C18 1.534(10) . ?
C14 C18A 1.68(3) . ?
C15 C16 1.387(7) . ?
C15 C20 1.523(7) . ?
C16 C17 1.388(7) . ?
C17 C22 1.431(6) . ?
C18 C19 1.493(13) . ?
C18A C19A 1.54(3) . ?
C20 C21 1.515(8) . ?
C22 C23 1.186(7) . ?
C23 C25 1.431(6) . ?
C24 C25 1.403(6) . ?
C25 C26 1.374(6) . ?
C26 C27 1.406(6) . ?
C27 C29 1.411(6) . ?
C27 C28 1.419(6) . ?
C28 C32 1.431(6) . ?
C29 C30 1.353(7) . ?
C30 C31 1.397(7) . ?
C31 C32 1.378(6) . ?
C32 C36 1.481(6) . ?
C34 C35 1.478(10) . ?
C37 C38 1.475(9) . ?
C39 C40 1.527(6) . ?
C40 C41 1.398(6) . ?
C40 C45 1.402(7) . ?
C41 C42 1.390(6) . ?
C41 C46 1.497(7) . ?
C42 C43 1.381(7) . ?
C43 C44 1.385(7) . ?
C44 C45 1.384(6) . ?
C45 C53 1.500(7) . ?
C46 C47 1.393(6) . ?
C46 C52 1.397(7) . ?
C47 C48 1.384(7) . ?
C48 C49 1.374(7) . ?
C49 C51 1.387(7) . ?
C49 C50 1.504(7) . ?
C51 C52 1.383(7) . ?
C53 C59 1.391(6) . ?
C53 C54 1.401(7) . ?
C54 C55 1.376(8) . ?
C55 C56 1.386(8) . ?
C56 C58 1.392(7) . ?
C56 C57 1.503(8) . ?
C58 C59 1.390(7) . ?
C60 C61 1.499(6) . ?
C61 C66 1.404(6) . ?
C61 C62 1.409(6) . ?
C62 C63 1.390(7) . ?
C62 C67 1.498(6) . ?
C63 C64 1.375(7) . ?
C64 C65 1.387(7) . ?
C65 C66 1.381(7) . ?
C66 C74 1.486(6) . ?
C67 C73 1.383(6) . ?
C67 C68 1.388(7) . ?
C68 C69 1.378(7) . ?
C69 C70 1.384(7) . ?
C70 C72 1.378(7) . ?
C70 C71 1.518(7) . ?
C72 C73 1.384(7) . ?
C74 C75 1.390(7) . ?
C74 C80 1.391(6) . ?
C75 C76 1.365(7) . ?
C76 C77 1.385(7) . ?
C77 C79 1.380(7) . ?
C77 C78 1.509(7) . ?
C79 C80 1.379(7) . ?
C81 C82 1.505(6) . ?
C82 C83 1.402(6) . ?
C82 C87 1.408(6) . ?
C83 C84 1.386(7) . ?
C83 C88 1.497(6) . ?
C84 C85 1.372(7) . ?
C85 C86 1.378(7) . ?
C86 C87 1.392(6) . ?
C87 C95 1.499(6) . ?
C88 C94 1.384(7) . ?
C88 C89 1.385(6) . ?
C89 C90 1.380(6) . ?
C90 C91 1.391(7) . ?
C91 C93 1.381(8) . ?
C91 C92 1.510(7) . ?
C93 C94 1.375(7) . ?
C95 C101 1.371(8) . ?
C95 C96 1.382(8) . ?
C96 C97 1.389(8) . ?
C97 C98 1.353(11) . ?
C98 C100 1.368(11) . ?
C98 C99 1.523(9) . ?
C100 C101 1.406(9) . ?
S1 O12 1.410(4) . ?
S1 O13 1.418(4) . ?
S1 O11 1.425(5) . ?
S1 C102 1.812(9) . ?
S1A C102 1.348(14) . ?
S1A O13 1.451(11) . ?
S1A O12 1.559(12) . ?
S1A F2 1.775(14) . ?
S1A O11 2.149(14) . ?
F1 C102 1.344(10) . ?
F2 C102 1.339(10) . ?
F3 C102 1.336(12) . ?
O1S C3S 1.404(8) . ?
O1S C2S 1.440(8) . ?
C1S C2S 1.494(10) . ?
C3S C4S 1.505(10) . ?
C10S Cl2 1.655(15) . ?
C10S Cl3 1.738(15) . ?
C5S Cl1 1.582(14) . ?
C5S Cl2 1.582(13) . ?
C6S Cl4 1.68(2) . ?
C6S Cl3 1.680(15) . ?
C7S Cl6A 1.679(18) . ?
C7S Cl6 1.761(12) . ?
C7S Cl5 1.763(9) . ?
C8S Cl8 1.557(13) . ?
C8S Cl7 1.642(13) . ?
C8S Cl8A 1.656(19) . ?
