#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:02:31 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/76/4087633.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_4087633
loop_
_publ_author_name
'Wang, Xinke'
'Brosmer, Jonathan L.'
'Thevenon, Arnaud'
'Diaconescu, Paula L.'
_publ_section_title
;
 Highly Active Yttrium Catalysts for the Ring-Opening Polymerization of
 ε-Caprolactone and δ-Valerolactone
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4700
_journal_paper_doi               10.1021/acs.organomet.5b00442
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C80 H104 Cl2 Fe2 O4 S4 Y2'
_chemical_formula_weight         1618.29
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/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                 101.814(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.289(5)
_cell_length_b                   15.117(4)
_cell_length_c                   33.538(10)
_cell_measurement_temperature    100(2)
_cell_volume                     9076(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            70856
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.7896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         15910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0460
_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)+(0.0646P)²+8.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                11762
_reflns_number_total             15910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00442_si_002.cif
_cod_data_source_block           pld1245sm
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4087633
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Y1 Y 0.015320(18) 0.66432(2) 0.191519(11) 0.01235(10) Uani 1 1 d .
Y2 Y 0.482010(18) 0.23323(2) 0.307688(11) 0.01244(10) Uani 1 1 d .
Fe1 Fe 0.23211(3) 0.53759(4) 0.155232(17) 0.01690(14) Uani 1 1 d .
Fe2 Fe 0.25880(3) 0.36447(3) 0.334792(17) 0.01546(13) Uani 1 1 d .
Cl1 Cl 0.09633(5) 0.64310(6) 0.26820(3) 0.0177(2) Uani 1 1 d .
Cl2 Cl 0.40338(5) 0.25118(6) 0.23025(3) 0.0178(2) Uani 1 1 d .
S1 S 0.14113(5) 0.72625(6) 0.16045(3) 0.0157(2) Uani 1 1 d .
S2 S 0.08409(5) 0.48637(6) 0.19093(3) 0.0157(2) Uani 1 1 d .
S3 S 0.41445(5) 0.41151(6) 0.30453(3) 0.0143(2) Uani 1 1 d .
S4 S 0.35389(5) 0.17313(6) 0.33611(3) 0.0169(2) Uani 1 1 d .
O1 O 0.01080(12) 0.80093(17) 0.18661(8) 0.0163(6) Uani 1 1 d .
O2 O -0.04694(13) 0.60222(17) 0.14064(8) 0.0164(6) Uani 1 1 d .
O3 O 0.54051(13) 0.29627(16) 0.35905(8) 0.0164(6) Uani 1 1 d .
O4 O 0.48686(13) 0.09752(16) 0.31352(8) 0.0168(6) Uani 1 1 d .
C1 C 0.2244(2) 0.6647(2) 0.17178(12) 0.0181(9) Uani 1 1 d .
C2 C 0.2764(2) 0.6577(2) 0.14541(13) 0.0200(9) Uani 1 1 d .
H2 H 0.2724 0.6878 0.1185 0.024 Uiso 1 1 calc R
C3 C 0.3340(2) 0.5997(3) 0.16412(14) 0.0246(10) Uani 1 1 d .
H3 H 0.3775 0.5807 0.1523 0.029 Uiso 1 1 calc R
C4 C 0.3191(2) 0.5717(3) 0.20180(13) 0.0241(10) Uani 1 1 d .
H4 H 0.3502 0.5297 0.2212 0.029 Uiso 1 1 calc R
C5 C 0.2505(2) 0.6118(2) 0.20695(12) 0.0186(9) Uani 1 1 d .
H5 H 0.2259 0.6044 0.2308 0.022 Uiso 1 1 calc R
C6 C 0.1404(2) 0.4644(3) 0.15550(12) 0.0197(9) Uani 1 1 d .
C7 C 0.1351(2) 0.5045(3) 0.11609(12) 0.0231(9) Uani 1 1 d .
H7 H 0.0955 0.5462 0.1024 0.028 Uiso 1 1 calc R
C8 C 0.1967(2) 0.4736(3) 0.10045(14) 0.0344(11) Uani 1 1 d .
H8 H 0.2089 0.4917 0.0739 0.041 Uiso 1 1 calc R
C9 C 0.2399(2) 0.4157(3) 0.12924(16) 0.0370(12) Uani 1 1 d .
H9 H 0.2872 0.3856 0.1263 0.044 Uiso 1 1 calc R
C10 C 0.2050(2) 0.4089(3) 0.16356(15) 0.0263(10) Uani 1 1 d .
H10 H 0.2227 0.3725 0.1886 0.032 Uiso 1 1 calc R
C11 C 0.1644(2) 0.8171(2) 0.19758(13) 0.0184(9) Uani 1 1 d .
H11A H 0.1601 0.7958 0.2249 0.022 Uiso 1 1 calc R
H11B H 0.2167 0.8359 0.1989 0.022 Uiso 1 1 calc R
C12 C 0.11311(19) 0.8948(2) 0.18588(11) 0.0143(8) Uani 1 1 d .
C13 C 0.1431(2) 0.9779(2) 0.18205(11) 0.0163(8) Uani 1 1 d .
H13 H 0.1956 0.9842 0.1848 0.020 Uiso 1 1 calc R
C14 C 0.0974(2) 1.0523(3) 0.17420(12) 0.0189(9) Uani 1 1 d .
C15 C 0.1268(2) 1.1456(3) 0.17037(14) 0.0258(10) Uani 1 1 d .
C16 C 0.0969(3) 1.1804(3) 0.12795(17) 0.0506(15) Uani 1 1 d .
H16A H 0.1207 1.1488 0.1085 0.076 Uiso 1 1 calc R
H16B H 0.1080 1.2437 0.1270 0.076 Uiso 1 1 calc R
H16C H 0.0428 1.1713 0.1208 0.076 Uiso 1 1 calc R
C17 C 0.0994(3) 1.2065(3) 0.20131(17) 0.0399(13) Uani 1 1 d .
H17A H 0.1203 1.2659 0.2000 0.060 Uiso 1 1 calc R
H17B H 0.1159 1.1825 0.2288 0.060 Uiso 1 1 calc R
H17C H 0.0448 1.2097 0.1947 0.060 Uiso 1 1 calc R
C18 C 0.2125(2) 1.1490(3) 0.18012(17) 0.0385(13) Uani 1 1 d .
H18A H 0.2320 1.1122 0.1606 0.058 Uiso 1 1 calc R
H18B H 0.2312 1.1268 0.2078 0.058 Uiso 1 1 calc R
H18C H 0.2290 1.2103 0.1782 0.058 Uiso 1 1 calc R
C19 C 0.0206(2) 1.0387(2) 0.17040(12) 0.0187(9) Uani 1 1 d .
H19 H -0.0113 1.0887 0.1652 0.022 Uiso 1 1 calc R
C20 C -0.0120(2) 0.9566(2) 0.17377(12) 0.0162(8) Uani 1 1 d .
C21 C -0.0966(2) 0.9478(3) 0.17012(12) 0.0197(9) Uani 1 1 d .
C22 C -0.1371(2) 1.0365(3) 0.16027(14) 0.0251(10) Uani 1 1 d .
H22A H -0.1265 1.0602 0.1348 0.038 Uiso 1 1 calc R
H22B H -0.1196 1.0785 0.1825 0.038 Uiso 1 1 calc R
H22C H -0.1910 1.0277 0.1572 0.038 Uiso 1 1 calc R
C23 C -0.1295(2) 0.8842(3) 0.13601(13) 0.0250(10) Uani 1 1 d .
H23A H -0.1195 0.9062 0.1102 0.037 Uiso 1 1 calc R
H23B H -0.1836 0.8797 0.1340 0.037 Uiso 1 1 calc R
H23C H -0.1067 0.8257 0.1418 0.037 Uiso 1 1 calc R
C24 C -0.1121(2) 0.9160(3) 0.21146(13) 0.0240(9) Uani 1 1 d .
H24A H -0.1660 0.9084 0.2092 0.036 Uiso 1 1 calc R
H24B H -0.0934 0.9600 0.2325 0.036 Uiso 1 1 calc R
H24C H -0.0868 0.8594 0.2188 0.036 Uiso 1 1 calc R
C25 C 0.03561(19) 0.8829(2) 0.18203(11) 0.0135(8) Uani 1 1 d .
C26 C -0.00455(19) 0.4311(3) 0.16938(12) 0.0175(8) Uani 1 1 d .
H26A H 0.0032 0.3665 0.1725 0.021 Uiso 1 1 calc R
H26B H -0.0415 0.4482 0.1858 0.021 Uiso 1 1 calc R
C27 C -0.03808(19) 0.4498(2) 0.12537(12) 0.0157(8) Uani 1 1 d .
C28 C -0.0494(2) 0.3807(3) 0.09779(12) 0.0187(9) Uani 1 1 d .
H28 H -0.0327 0.3231 0.1067 0.022 Uiso 1 1 calc R
C29 C -0.0844(2) 0.3931(3) 0.05746(12) 0.0217(9) Uani 1 1 d .
C30 C -0.1000(2) 0.3144(3) 0.02793(13) 0.0273(10) Uani 1 1 d .
C31 C -0.1274(3) 0.3442(3) -0.01622(14) 0.0459(14) Uani 1 1 d .
H31A H -0.1361 0.2922 -0.0340 0.069 Uiso 1 1 calc R
H31B H -0.0896 0.3821 -0.0244 0.069 Uiso 1 1 calc R
H31C H -0.1742 0.3774 -0.0185 0.069 Uiso 1 1 calc R
C32 C -0.1601(3) 0.2558(4) 0.04047(18) 0.0568(17) Uani 1 1 d .
H32A H -0.2055 0.2908 0.0398 0.085 Uiso 1 1 calc R
H32B H -0.1417 0.2332 0.0681 0.085 Uiso 1 1 calc R
H32C H -0.1715 0.2061 0.0215 0.085 Uiso 1 1 calc R
C33 C -0.0294(3) 0.2593(3) 0.02944(14) 0.0371(12) Uani 1 1 d .
H33A H -0.0390 0.2140 0.0081 0.056 Uiso 1 1 calc R
H33B H -0.0152 0.2308 0.0562 0.056 Uiso 1 1 calc R
H33C H 0.0113 0.2979 0.0250 0.056 Uiso 1 1 calc R
C34 C -0.1059(2) 0.4798(3) 0.04567(12) 0.0197(9) Uani 1 1 d .
H34 H -0.1294 0.4898 0.0181 0.024 Uiso 1 1 calc R
C35 C -0.0949(2) 0.5520(3) 0.07193(12) 0.0178(8) Uani 1 1 d .
C36 C -0.1219(2) 0.6446(3) 0.05707(12) 0.0214(9) Uani 1 1 d .
C37 C -0.1541(2) 0.6466(3) 0.01052(13) 0.0301(10) Uani 1 1 d .
H37A H -0.1155 0.6276 -0.0041 0.045 Uiso 1 1 calc R
H37B H -0.1701 0.7069 0.0022 0.045 Uiso 1 1 calc R
H37C H -0.1970 0.6065 0.0040 0.045 Uiso 1 1 calc R
C38 C -0.1846(2) 0.6742(3) 0.07857(13) 0.0232(9) Uani 1 1 d .
H38A H -0.1998 0.7347 0.0703 0.035 Uiso 1 1 calc R
H38B H -0.1664 0.6722 0.1081 0.035 Uiso 1 1 calc R
H38C H -0.2275 0.6344 0.0709 0.035 Uiso 1 1 calc R
C39 C -0.0574(2) 0.7129(3) 0.06545(12) 0.0247(10) Uani 1 1 d .
H39A H -0.0163 0.6924 0.0531 0.037 Uiso 1 1 calc R
H39B H -0.0396 0.7195 0.0949 0.037 Uiso 1 1 calc R
H39C H -0.0755 0.7701 0.0536 0.037 Uiso 1 1 calc R
C40 C -0.06040(19) 0.5364(2) 0.11282(11) 0.0145(8) Uani 1 1 d .
C41 C 0.50113(19) 0.4674(2) 0.32854(11) 0.0150(8) Uani 1 1 d .
H41A H 0.5399 0.4516 0.3131 0.018 Uiso 1 1 calc R
H41B H 0.4927 0.5319 0.3254 0.018 Uiso 1 1 calc R
C42 C 0.53217(18) 0.4489(2) 0.37273(11) 0.0141(8) Uani 1 1 d .
C43 C 0.54427(19) 0.5195(2) 0.39989(11) 0.0152(8) Uani 1 1 d .
H43 H 0.5270 0.5766 0.3906 0.018 Uiso 1 1 calc R
C44 C 0.5809(2) 0.5088(3) 0.44015(12) 0.0174(8) Uani 1 1 d .
C45 C 0.5966(2) 0.5898(3) 0.46818(12) 0.0226(9) Uani 1 1 d .
C46 C 0.5228(2) 0.6316(3) 0.47397(14) 0.0317(11) Uani 1 1 d .
H46A H 0.4919 0.6462 0.4473 0.048 Uiso 1 1 calc R
H46B H 0.5334 0.6856 0.4903 0.048 Uiso 1 1 calc R
H46C H 0.4960 0.5896 0.4880 0.048 Uiso 1 1 calc R
C47 C 0.6403(2) 0.6585(3) 0.44861(13) 0.0304(11) Uani 1 1 d .
H47A H 0.6859 0.6313 0.4431 0.046 Uiso 1 1 calc R
H47B H 0.6536 0.7086 0.4672 0.046 Uiso 1 1 calc R
H47C H 0.6092 0.6793 0.4230 0.046 Uiso 1 1 calc R
C48 C 0.6431(3) 0.5678(3) 0.51034(13) 0.0361(12) Uani 1 1 d .
H48A H 0.6900 0.5398 0.5074 0.054 Uiso 1 1 calc R
H48B H 0.6150 0.5273 0.5244 0.054 Uiso 1 1 calc R
H48C H 0.6540 0.6224 0.5263 0.054 Uiso 1 1 calc R
C49 C 0.6024(2) 0.4238(3) 0.45269(11) 0.0170(8) Uani 1 1 d .
H49 H 0.6273 0.4154 0.4802 0.020 Uiso 1 1 calc R
C50 C 0.58970(19) 0.3491(2) 0.42724(12) 0.0169(8) Uani 1 1 d .
C51 C 0.6153(2) 0.2559(3) 0.44290(12) 0.0215(9) Uani 1 1 d .
C52 C 0.5488(2) 0.1911(3) 0.43571(13) 0.0259(10) Uani 1 1 d .
H52A H 0.5292 0.1849 0.4064 0.039 Uiso 1 1 calc R
H52B H 0.5095 0.2140 0.4489 0.039 Uiso 1 1 calc R
H52C H 0.5655 0.1333 0.4473 0.039 Uiso 1 1 calc R
C53 C 0.6768(2) 0.2232(3) 0.42144(14) 0.0281(10) Uani 1 1 d .
H53A H 0.6589 0.2263 0.3919 0.042 Uiso 1 1 calc R
H53B H 0.6897 0.1619 0.4294 0.042 Uiso 1 1 calc R
H53C H 0.7212 0.2607 0.4293 0.042 Uiso 1 1 calc R
C54 C 0.6479(2) 0.2551(3) 0.48888(13) 0.0296(10) Uani 1 1 d .
H54A H 0.6622 0.1946 0.4976 0.044 Uiso 1 1 calc R
H54B H 0.6102 0.2767 0.5035 0.044 Uiso 1 1 calc R
H54C H 0.6919 0.2935 0.4948 0.044 Uiso 1 1 calc R
C55 C 0.55407(19) 0.3631(2) 0.38623(11) 0.0143(8) Uani 1 1 d .
C56 C 0.33267(19) 0.0803(2) 0.29973(12) 0.0165(8) Uani 1 1 d .
H56A H 0.2803 0.0612 0.2980 0.020 Uiso 1 1 calc R
H56B H 0.3376 0.1007 0.2724 0.020 Uiso 1 1 calc R
C57 C 0.3841(2) 0.0026(2) 0.31222(12) 0.0165(8) Uani 1 1 d .
C58 C 0.3545(2) -0.0810(3) 0.31506(12) 0.0191(9) Uani 1 1 d .
H58 H 0.3020 -0.0876 0.3119 0.023 Uiso 1 1 calc R
C59 C 0.3996(2) -0.1547(2) 0.32244(12) 0.0190(9) Uani 1 1 d .
C60 C 0.3697(2) -0.2497(3) 0.32431(14) 0.0253(10) Uani 1 1 d .
C61 C 0.2847(2) -0.2532(3) 0.31462(16) 0.0323(11) Uani 1 1 d .
H61A H 0.2661 -0.2326 0.2867 0.048 Uiso 1 1 calc R
H61B H 0.2651 -0.2151 0.3336 0.048 Uiso 1 1 calc R
H61C H 0.2682 -0.3142 0.3173 0.048 Uiso 1 1 calc R
C62 C 0.3986(2) -0.3074(3) 0.29285(16) 0.0368(12) Uani 1 1 d .
H62A H 0.3799 -0.2838 0.2654 0.055 Uiso 1 1 calc R
H62B H 0.3809 -0.3682 0.2943 0.055 Uiso 1 1 calc R
H62C H 0.4533 -0.3067 0.2988 0.055 Uiso 1 1 calc R
C63 C 0.3979(2) -0.2878(3) 0.36724(15) 0.0381(12) Uani 1 1 d .
H63A H 0.3831 -0.3500 0.3677 0.057 Uiso 1 1 calc R
H63B H 0.3761 -0.2543 0.3870 0.057 Uiso 1 1 calc R
H63C H 0.4525 -0.2833 0.3744 0.057 Uiso 1 1 calc R
C64 C 0.4760(2) -0.1408(3) 0.32831(12) 0.0183(9) Uani 1 1 d .
H64 H 0.5078 -0.1909 0.3342 0.022 Uiso 1 1 calc R
C65 C 0.50946(19) -0.0590(2) 0.32619(12) 0.0162(8) Uani 1 1 d .
C66 C 0.5946(2) -0.0493(2) 0.33075(13) 0.0189(9) Uani 1 1 d .
C67 C 0.6258(2) 0.0163(3) 0.36514(14) 0.0298(11) Uani 1 1 d .
H67A H 0.6804 0.0185 0.3690 0.045 Uiso 1 1 calc R
H67B H 0.6120 -0.0032 0.3905 0.045 Uiso 1 1 calc R
H67C H 0.6051 0.0753 0.3579 0.045 Uiso 1 1 calc R
C68 C 0.6112(2) -0.0190(3) 0.28982(14) 0.0271(10) Uani 1 1 d .
H68A H 0.5911 -0.0624 0.2687 0.041 Uiso 1 1 calc R
H68B H 0.6654 -0.0141 0.2922 0.041 Uiso 1 1 calc R
H68C H 0.5879 0.0387 0.2825 0.041 Uiso 1 1 calc R
C69 C 0.6349(2) -0.1379(3) 0.34183(14) 0.0262(10) Uani 1 1 d .
H69A H 0.6193 -0.1801 0.3196 0.039 Uiso 1 1 calc R
H69B H 0.6221 -0.1612 0.3668 0.039 Uiso 1 1 calc R
H69C H 0.6890 -0.1288 0.3462 0.039 Uiso 1 1 calc R
C70 C 0.4614(2) 0.0149(2) 0.31739(12) 0.0157(8) Uani 1 1 d .
C71 C 0.3506(2) 0.4383(2) 0.33559(12) 0.0162(8) Uani 1 1 d .
C72 C 0.3496(2) 0.4083(3) 0.37545(12) 0.0215(9) Uani 1 1 d .
H72 H 0.3884 0.3708 0.3930 0.026 Uiso 1 1 calc R
C73 C 0.2831(2) 0.4420(3) 0.38598(13) 0.0286(10) Uani 1 1 d .
H73 H 0.2664 0.4309 0.4121 0.034 Uiso 1 1 calc R
C74 C 0.2442(2) 0.4924(3) 0.35276(13) 0.0257(10) Uani 1 1 d .
H74 H 0.1950 0.5225 0.3514 0.031 Uiso 1 1 calc R
C75 C 0.2851(2) 0.4906(2) 0.32136(13) 0.0200(9) Uani 1 1 d .
H75 H 0.2710 0.5204 0.2942 0.024 Uiso 1 1 calc R
C76 C 0.2711(2) 0.2348(2) 0.32287(13) 0.0198(9) Uani 1 1 d .
C77 C 0.2440(2) 0.2816(3) 0.28564(13) 0.0213(9) Uani 1 1 d .
H77 H 0.2691 0.2860 0.2619 0.026 Uiso 1 1 calc R
C78 C 0.1745(2) 0.3215(3) 0.28911(15) 0.0291(11) Uani 1 1 d .
H78 H 0.1426 0.3597 0.2681 0.035 Uiso 1 1 calc R
C79 C 0.1591(2) 0.2983(3) 0.32746(15) 0.0291(11) Uani 1 1 d .
H79 H 0.1147 0.3181 0.3382 0.035 Uiso 1 1 calc R
C80 C 0.2181(2) 0.2446(3) 0.34883(14) 0.0264(10) Uani 1 1 d .
H80 H 0.2221 0.2189 0.3767 0.032 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'
O O 0.0106 0.0060 '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'
Y Y -2.7962 3.5667 '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'
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
O1 Y1 O2 112.32(10) . .
O1 Y1 Cl1 97.86(7) . 2
O2 Y1 Cl1 90.80(7) . 2
O1 Y1 Cl1 101.44(7) . .
O2 Y1 Cl1 145.99(7) . .
Cl1 Y1 Cl1 80.39(4) 2 .
O1 Y1 S1 70.61(7) . .
O2 Y1 S1 101.25(7) . .
Cl1 Y1 S1 165.74(3) 2 .
Cl1 Y1 S1 93.44(3) . .
O1 Y1 S2 155.77(7) . .
O2 Y1 S2 75.31(7) . .
Cl1 Y1 S2 105.15(3) 2 .
Cl1 Y1 S2 75.49(3) . .
S1 Y1 S2 85.47(3) . .
O4 Y2 O3 112.04(10) . .
O4 Y2 Cl2 97.08(7) . 2_655
O3 Y2 Cl2 91.56(7) . 2_655
O4 Y2 Cl2 101.21(8) . .
O3 Y2 Cl2 146.62(7) . .
Cl2 Y2 Cl2 81.26(4) 2_655 .
O4 Y2 S4 70.95(7) . .
O3 Y2 S4 100.89(8) . .
Cl2 Y2 S4 165.21(3) 2_655 .
Cl2 Y2 S4 92.35(3) . .
O4 Y2 S3 156.92(7) . .
O3 Y2 S3 75.57(7) . .
Cl2 Y2 S3 104.62(3) 2_655 .
Cl2 Y2 S3 74.86(3) . .
S4 Y2 S3 86.36(3) . .
O4 Y2 Y2 94.49(7) . 2_655
O3 Y2 Y2 129.66(7) . 2_655
Cl2 Y2 Y2 41.53(2) 2_655 2_655
Cl2 Y2 Y2 40.91(2) . 2_655
S4 Y2 Y2 128.58(2) . 2_655
S3 Y2 Y2 96.55(2) . 2_655
C6 Fe1 C1 114.75(15) . .
C6 Fe1 C5 106.99(16) . .
C1 Fe1 C5 41.18(15) . .
C6 Fe1 C10 41.33(15) . .
C1 Fe1 C10 147.12(17) . .
C5 Fe1 C10 114.30(18) . .
C6 Fe1 C7 41.60(16) . .
C1 Fe1 C7 108.12(16) . .
C5 Fe1 C7 130.83(15) . .
C10 Fe1 C7 69.58(17) . .
C6 Fe1 C2 148.03(15) . .
C1 Fe1 C2 41.22(15) . .
C5 Fe1 C2 69.22(16) . .
C10 Fe1 C2 170.09(15) . .
C7 Fe1 C2 115.79(17) . .
C6 Fe1 C3 169.75(17) . .
C1 Fe1 C3 68.65(15) . .
C5 Fe1 C3 68.73(16) . .
C10 Fe1 C3 130.87(16) . .
C7 Fe1 C3 148.08(17) . .
C2 Fe1 C3 40.45(15) . .
C6 Fe1 C4 130.67(17) . .
C1 Fe1 C4 68.74(16) . .
C5 Fe1 C4 41.08(14) . .
C10 Fe1 C4 107.89(18) . .
C7 Fe1 C4 170.54(16) . .
C2 Fe1 C4 68.20(17) . .
C3 Fe1 C4 40.19(17) . .
C6 Fe1 C9 68.84(16) . .
C1 Fe1 C9 170.87(19) . .
C5 Fe1 C9 147.33(19) . .
C10 Fe1 C9 40.82(18) . .
C7 Fe1 C9 68.53(18) . .
C2 Fe1 C9 131.65(17) . .
C3 Fe1 C9 109.38(16) . .
C4 Fe1 C9 115.94(18) . .
C6 Fe1 C8 68.62(17) . .
C1 Fe1 C8 131.84(18) . .
C5 Fe1 C8 170.39(17) . .
C10 Fe1 C8 68.52(19) . .
C7 Fe1 C8 40.36(16) . .
C2 Fe1 C8 109.64(18) . .
C3 Fe1 C8 117.03(17) . .
C4 Fe1 C8 148.14(17) . .
C9 Fe1 C8 40.32(19) . .
C71 Fe2 C76 114.46(15) . .
C71 Fe2 C72 40.97(15) . .
C76 Fe2 C72 109.88(16) . .
C71 Fe2 C75 41.46(14) . .
C76 Fe2 C75 145.29(16) . .
C72 Fe2 C75 69.28(16) . .
C71 Fe2 C77 108.83(16) . .
C76 Fe2 C77 41.24(16) . .
C72 Fe2 C77 134.10(16) . .
C75 Fe2 C77 113.16(17) . .
C71 Fe2 C78 133.27(18) . .
C76 Fe2 C78 68.97(16) . .
C72 Fe2 C78 173.65(17) . .
C75 Fe2 C78 107.88(17) . .
C77 Fe2 C78 41.06(15) . .
C71 Fe2 C79 172.66(17) . .
C76 Fe2 C79 68.59(15) . .
C72 Fe2 C79 145.52(18) . .
C75 Fe2 C79 132.38(16) . .
C77 Fe2 C79 68.68(17) . .
C78 Fe2 C79 40.47(18) . .
C71 Fe2 C73 68.58(16) . .
C76 Fe2 C73 134.88(18) . .
C72 Fe2 C73 40.95(16) . .
C75 Fe2 C73 68.29(18) . .
C77 Fe2 C73 174.64(16) . .
C78 Fe2 C73 144.08(17) . .
C79 Fe2 C73 114.48(18) . .
C71 Fe2 C80 145.96(16) . .
C76 Fe2 C80 41.32(15) . .
C72 Fe2 C80 114.80(17) . .
C75 Fe2 C80 172.00(15) . .
C77 Fe2 C80 69.46(18) . .
C78 Fe2 C80 68.76(19) . .
C79 Fe2 C80 40.54(16) . .
C73 Fe2 C80 109.84(18) . .
C71 Fe2 C74 68.48(16) . .
C76 Fe2 C74 174.00(17) . .
C72 Fe2 C74 68.57(17) . .
C75 Fe2 C74 40.26(16) . .
C77 Fe2 C74 143.90(17) . .
C78 Fe2 C74 113.23(17) . .
C79 Fe2 C74 109.17(16) . .
C73 Fe2 C74 40.29(17) . .
C80 Fe2 C74 133.47(17) . .
Y1 Cl1 Y1 97.98(4) 2 .
Y2 Cl2 Y2 97.56(3) 2_655 .
C1 S1 C11 100.27(17) . .
C1 S1 Y1 118.19(13) . .
C11 S1 Y1 95.10(13) . .
C6 S2 C26 103.91(18) . .
C6 S2 Y1 118.90(14) . .
C26 S2 Y1 94.22(13) . .
C71 S3 C41 104.65(17) . .
C71 S3 Y2 120.67(13) . .
C41 S3 Y2 94.98(12) . .
C76 S4 C56 100.50(17) . .
C76 S4 Y2 118.12(13) . .
C56 S4 Y2 95.56(12) . .
C25 O1 Y1 157.3(2) . .
C40 O2 Y1 153.3(2) . .
C55 O3 Y2 154.3(2) . .
C70 O4 Y2 157.2(2) . .
C5 C1 C2 108.6(3) . .
C5 C1 S1 127.2(3) . .
C2 C1 S1 124.2(3) . .
C5 C1 Fe1 70.3(2) . .
C2 C1 Fe1 70.5(2) . .
S1 C1 Fe1 123.5(2) . .
C3 C2 C1 107.5(4) . .
C3 C2 Fe1 70.2(2) . .
C1 C2 Fe1 68.3(2) . .
C3 C2 H2 126.3 . .
C1 C2 H2 126.3 . .
Fe1 C2 H2 126.3 . .
C4 C3 C2 108.6(3) . .
C4 C3 Fe1 69.9(2) . .
C2 C3 Fe1 69.4(2) . .
C4 C3 H3 125.7 . .
C2 C3 H3 125.7 . .
Fe1 C3 H3 125.7 . .
C3 C4 C5 108.4(4) . .
C3 C4 Fe1 69.9(2) . .
C5 C4 Fe1 68.8(2) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Fe1 C4 H4 125.8 . .
C1 C5 C4 106.9(4) . .
C1 C5 Fe1 68.6(2) . .
C4 C5 Fe1 70.2(2) . .
C1 C5 H5 126.6 . .
C4 C5 H5 126.6 . .
Fe1 C5 H5 126.6 . .
C10 C6 C7 108.5(4) . .
C10 C6 S2 124.0(3) . .
C7 C6 S2 127.2(3) . .
C10 C6 Fe1 70.4(2) . .
C7 C6 Fe1 70.3(2) . .
S2 C6 Fe1 120.3(2) . .
C8 C7 C6 107.1(4) . .
C8 C7 Fe1 70.5(2) . .
C6 C7 Fe1 68.1(2) . .
C8 C7 H7 126.5 . .
C6 C7 H7 126.5 . .
Fe1 C7 H7 126.5 . .
C7 C8 C9 109.0(4) . .
C7 C8 Fe1 69.1(2) . .
C9 C8 Fe1 69.7(3) . .
C7 C8 H8 125.5 . .
C9 C8 H8 125.5 . .
Fe1 C8 H8 125.5 . .
C8 C9 C10 108.3(4) . .
C8 C9 Fe1 70.0(3) . .
C10 C9 Fe1 69.0(2) . .
C8 C9 H9 125.8 . .
C10 C9 H9 125.8 . .
Fe1 C9 H9 125.8 . .
C9 C10 C6 107.1(4) . .
C9 C10 Fe1 70.2(2) . .
C6 C10 Fe1 68.2(2) . .
C9 C10 H10 126.5 . .
C6 C10 H10 126.5 . .
Fe1 C10 H10 126.5 . .
C12 C11 S1 111.1(3) . .
C12 C11 H11A 109.4 . .
S1 C11 H11A 109.4 . .
C12 C11 H11B 109.4 . .
S1 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
C13 C12 C25 121.1(3) . .
C13 C12 C11 119.6(3) . .
C25 C12 C11 119.1(3) . .
C12 C13 C14 121.0(3) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C19 116.8(3) . .
C13 C14 C15 123.7(3) . .
C19 C14 C15 119.5(3) . .
C16 C15 C14 109.7(4) . .
C16 C15 C18 110.2(4) . .
C14 C15 C18 112.0(3) . .
C16 C15 C17 108.7(4) . .
C14 C15 C17 109.1(4) . .
C18 C15 C17 107.1(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C14 124.2(3) . .
C20 C19 H19 117.9 . .
C14 C19 H19 117.9 . .
C19 C20 C25 117.7(3) . .
C19 C20 C21 120.9(3) . .
C25 C20 C21 121.4(3) . .
C23 C21 C20 110.6(3) . .
C23 C21 C22 107.0(3) . .
C20 C21 C22 112.1(3) . .
C23 C21 C24 111.1(3) . .
C20 C21 C24 108.8(3) . .
C22 C21 C24 107.2(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 C25 C20 123.0(3) . .
O1 C25 C12 117.8(3) . .
C20 C25 C12 119.2(3) . .
C27 C26 S2 116.8(3) . .
C27 C26 H26A 108.1 . .
S2 C26 H26A 108.1 . .
C27 C26 H26B 108.1 . .
S2 C26 H26B 108.1 . .
H26A C26 H26B 107.3 . .
C28 C27 C40 120.5(4) . .
C28 C27 C26 119.4(3) . .
C40 C27 C26 120.1(3) . .
C27 C28 C29 121.8(4) . .
C27 C28 H28 119.1 . .
C29 C28 H28 119.1 . .
C28 C29 C34 116.6(4) . .
C28 C29 C30 120.8(4) . .
C34 C29 C30 122.5(4) . .
C33 C30 C31 107.5(4) . .
C33 C30 C29 110.9(3) . .
C31 C30 C29 112.1(4) . .
C33 C30 C32 108.9(4) . .
C31 C30 C32 108.8(4) . .
C29 C30 C32 108.6(4) . .
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 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 C33 H33A 109.5 . .
C30 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C30 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C29 124.0(4) . .
C35 C34 H34 118.0 . .
C29 C34 H34 118.0 . .
C34 C35 C40 117.7(4) . .
C34 C35 C36 121.0(3) . .
C40 C35 C36 121.3(3) . .
C35 C36 C38 109.5(3) . .
C35 C36 C39 111.6(3) . .
C38 C36 C39 109.5(3) . .
C35 C36 C37 112.0(3) . .
C38 C36 C37 107.4(3) . .
C39 C36 C37 106.7(3) . .
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 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O2 C40 C35 122.1(3) . .
O2 C40 C27 118.5(3) . .
C35 C40 C27 119.4(3) . .
C42 C41 S3 117.8(3) . .
C42 C41 H41A 107.8 . .
S3 C41 H41A 107.8 . .
C42 C41 H41B 107.8 . .
S3 C41 H41B 107.8 . .
H41A C41 H41B 107.2 . .
C43 C42 C55 120.0(3) . .
C43 C42 C41 118.8(3) . .
C55 C42 C41 121.0(3) . .
C44 C43 C42 121.9(3) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C49 C44 C43 117.0(3) . .
C49 C44 C45 123.3(3) . .
C43 C44 C45 119.7(3) . .
C48 C45 C44 113.1(3) . .
C48 C45 C47 107.6(3) . .
C44 C45 C47 109.0(3) . .
C48 C45 C46 107.9(4) . .
C44 C45 C46 110.2(3) . .
C47 C45 C46 108.9(3) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44 C49 C50 124.1(4) . .
C44 C49 H49 118.0 . .
C50 C49 H49 118.0 . .
C49 C50 C55 117.1(3) . .
C49 C50 C51 121.7(3) . .
C55 C50 C51 121.1(3) . .
C54 C51 C53 107.3(3) . .
C54 C51 C52 106.5(3) . .
C53 C51 C52 110.7(3) . .
C54 C51 C50 112.2(3) . .
C53 C51 C50 109.5(3) . .
C52 C51 C50 110.6(3) . .
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 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O3 C55 C42 118.2(3) . .
O3 C55 C50 122.0(3) . .
C42 C55 C50 119.8(3) . .
C57 C56 S4 111.9(3) . .
C57 C56 H56A 109.2 . .
S4 C56 H56A 109.2 . .
C57 C56 H56B 109.2 . .
S4 C56 H56B 109.2 . .
H56A C56 H56B 107.9 . .
C58 C57 C70 120.7(3) . .
C58 C57 C56 119.9(3) . .
C70 C57 C56 119.1(3) . .
C59 C58 C57 121.5(3) . .
C59 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
C58 C59 C64 116.9(3) . .
C58 C59 C60 123.7(3) . .
C64 C59 C60 119.4(3) . .
C61 C60 C63 108.6(4) . .
C61 C60 C59 112.3(3) . .
C63 C60 C59 109.5(3) . .
C61 C60 C62 108.2(4) . .
C63 C60 C62 109.4(4) . .
C59 C60 C62 108.9(3) . .
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 . .
C60 C63 H63A 109.5 . .
C60 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C60 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C59 C64 C65 124.7(3) . .
C59 C64 H64 117.7 . .
C65 C64 H64 117.7 . .
C64 C65 C70 116.9(3) . .
C64 C65 C66 121.8(3) . .
C70 C65 C66 121.2(3) . .
C68 C66 C69 107.6(3) . .
C68 C66 C67 111.5(3) . .
C69 C66 C67 107.1(3) . .
C68 C66 C65 108.7(3) . .
C69 C66 C65 111.5(3) . .
C67 C66 C65 110.4(3) . .
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 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O4 C70 C57 118.1(3) . .
O4 C70 C65 122.6(3) . .
C57 C70 C65 119.3(3) . .
C72 C71 C75 108.6(3) . .
C72 C71 S3 128.5(3) . .
C75 C71 S3 122.6(3) . .
C72 C71 Fe2 70.3(2) . .
C75 C71 Fe2 70.3(2) . .
S3 C71 Fe2 121.1(2) . .
C71 C72 C73 107.2(4) . .
C71 C72 Fe2 68.7(2) . .
C73 C72 Fe2 70.2(2) . .
C71 C72 H72 126.4 . .
C73 C72 H72 126.4 . .
Fe2 C72 H72 126.4 . .
C74 C73 C72 108.3(4) . .
C74 C73 Fe2 70.2(2) . .
C72 C73 Fe2 68.8(2) . .
C74 C73 H73 125.9 . .
C72 C73 H73 125.9 . .
Fe2 C73 H73 125.9 . .
C75 C74 C73 108.6(4) . .
C75 C74 Fe2 69.1(2) . .
C73 C74 Fe2 69.5(2) . .
C75 C74 H74 125.7 . .
C73 C74 H74 125.7 . .
Fe2 C74 H74 125.7 . .
C74 C75 C71 107.2(4) . .
C74 C75 Fe2 70.6(2) . .
C71 C75 Fe2 68.2(2) . .
C74 C75 H75 126.4 . .
C71 C75 H75 126.4 . .
Fe2 C75 H75 126.4 . .
C77 C76 C80 108.8(3) . .
C77 C76 S4 127.5(3) . .
C80 C76 S4 123.7(3) . .
C77 C76 Fe2 70.2(2) . .
C80 C76 Fe2 70.4(2) . .
S4 C76 Fe2 126.1(2) . .
C76 C77 C78 106.9(4) . .
C76 C77 Fe2 68.6(2) . .
C78 C77 Fe2 69.5(2) . .
C76 C77 H77 126.5 . .
C78 C77 H77 126.5 . .
Fe2 C77 H77 126.5 . .
C79 C78 C77 108.3(4) . .
C79 C78 Fe2 70.0(2) . .
C77 C78 Fe2 69.5(2) . .
C79 C78 H78 125.9 . .
C77 C78 H78 125.9 . .
Fe2 C78 H78 125.9 . .
C78 C79 C80 109.2(4) . .
C78 C79 Fe2 69.5(2) . .
C80 C79 Fe2 69.8(2) . .
C78 C79 H79 125.4 . .
C80 C79 H79 125.4 . .
Fe2 C79 H79 125.4 . .
C79 C80 C76 106.8(4) . .
C79 C80 Fe2 69.7(2) . .
C76 C80 Fe2 68.3(2) . .
C79 C80 H80 126.6 . .
C76 C80 H80 126.6 . .
Fe2 C80 H80 126.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.072(3) .
Y1 O2 2.072(3) .
Y1 Cl1 2.6882(11) 2
Y1 Cl1 2.7115(12) .
Y1 S1 2.8702(11) .
Y1 S2 2.9713(12) .
Y2 O4 2.061(2) .
Y2 O3 2.065(2) .
Y2 Cl2 2.6793(11) 2_655
Y2 Cl2 2.7123(12) .
Y2 S4 2.8531(12) .
Y2 S3 2.9577(12) .
Y2 Y2 4.0557(13) 2_655
Fe1 C6 2.011(4) .
Fe1 C1 2.013(4) .
Fe1 C5 2.035(4) .
Fe1 C10 2.040(4) .
Fe1 C7 2.041(4) .
Fe1 C2 2.043(4) .
Fe1 C3 2.053(4) .
Fe1 C4 2.054(4) .
Fe1 C9 2.056(4) .
Fe1 C8 2.060(4) .
Fe2 C71 2.011(4) .
Fe2 C76 2.023(4) .
Fe2 C72 2.032(4) .
Fe2 C75 2.040(4) .
Fe2 C77 2.044(4) .
Fe2 C78 2.044(4) .
Fe2 C79 2.050(4) .
Fe2 C73 2.051(4) .
Fe2 C80 2.051(4) .
Fe2 C74 2.059(4) .
Cl1 Y1 2.6882(11) 2
Cl2 Y2 2.6793(11) 2_655
S1 C1 1.759(4) .
S1 C11 1.844(4) .
S2 C6 1.756(4) .
S2 C26 1.835(4) .
S3 C71 1.764(4) .
S3 C41 1.831(4) .
S4 C76 1.756(4) .
S4 C56 1.848(4) .
O1 C25 1.339(4) .
O2 C40 1.351(4) .
O3 C55 1.349(4) .
O4 C70 1.348(4) .
C1 C5 1.424(5) .
C1 C2 1.428(5) .
C2 C3 1.416(5) .
C2 H2 1.0000 .
C3 C4 1.411(6) .
C3 H3 1.0000 .
C4 C5 1.435(5) .
C4 H4 1.0000 .
C5 H5 1.0000 .
C6 C10 1.430(5) .
C6 C7 1.439(6) .
C7 C8 1.415(6) .
C7 H7 1.0000 .
C8 C9 1.419(7) .
C8 H8 1.0000 .
C9 C10 1.429(6) .
C9 H9 1.0000 .
C10 H10 1.0000 .
C11 C12 1.504(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.388(5) .
C12 C25 1.408(5) .
C13 C14 1.393(5) .
C13 H13 0.9500 .
C14 C19 1.399(5) .
C14 C15 1.524(5) .
C15 C16 1.510(6) .
C15 C18 1.536(5) .
C15 C17 1.545(6) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.391(5) .
C19 H19 0.9500 .
C20 C25 1.407(5) .
C20 C21 1.533(5) .
C21 C23 1.521(5) .
C21 C22 1.535(5) .
C21 C24 1.548(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C26 C27 1.505(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.382(5) .
C27 C40 1.410(5) .
C28 C29 1.385(6) .
C28 H28 0.9500 .
C29 C34 1.402(6) .
C29 C30 1.536(5) .
C30 C33 1.528(6) .
C30 C31 1.531(6) .
C30 C32 1.537(6) .
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 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.391(5) .
C34 H34 0.9500 .
C35 C40 1.407(5) .
C35 C36 1.534(5) .
C36 C38 1.542(5) .
C36 C39 1.550(5) .
C36 C37 1.552(6) .
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 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C41 C42 1.500(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.391(5) .
C42 C55 1.405(5) .
C43 C44 1.388(5) .
C43 H43 0.9500 .
C44 C49 1.384(5) .
C44 C45 1.535(5) .
C45 C48 1.530(6) .
C45 C47 1.536(6) .
C45 C46 1.538(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.406(5) .
C49 H49 0.9500 .
C50 C55 1.413(5) .
C50 C51 1.543(5) .
C51 C54 1.535(6) .
C51 C53 1.536(6) .
C51 C52 1.541(5) .
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 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C56 C57 1.509(5) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.386(5) .
C57 C70 1.401(5) .
C58 C59 1.379(5) .
C58 H58 0.9500 .
C59 C64 1.387(5) .
C59 C60 1.542(5) .
C60 C61 1.522(5) .
C60 C63 1.538(6) .
C60 C62 1.544(6) .
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 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.388(5) .
C64 H64 0.9500 .
C65 C70 1.415(5) .
C65 C66 1.539(5) .
C66 C68 1.536(6) .
C66 C69 1.538(5) .
C66 C67 1.539(5) .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C71 C72 1.415(5) .
C71 C75 1.434(5) .
C72 C73 1.428(6) .
C72 H72 1.0000 .
C73 C74 1.416(6) .
C73 H73 1.0000 .
C74 C75 1.411(6) .
C74 H74 1.0000 .
C75 H75 1.0000 .
C76 C77 1.432(6) .
C76 C80 1.437(6) .
C77 C78 1.434(5) .
C77 H77 1.0000 .
C78 C79 1.416(6) .
C78 H78 1.0000 .
C79 C80 1.421(6) .
C79 H79 1.0000 .
C80 H80 1.0000 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.000 -0.000 799 121 ' '
2 0.367 -0.000 0.500 799 122 ' '
3 -0.000 0.115 0.250 11 2 ' '
4 0.500 0.208 0.750 7 1 ' '
5 1.000 0.316 0.250 15 2 ' '
6 0.500 0.420 0.750 16 1 ' '
7 0.500 0.580 0.250 16 3 ' '
8 -0.000 0.684 0.750 15 2 ' '
9 0.500 0.792 0.250 7 1 ' '
10 1.000 0.885 0.750 11 1 ' '
