#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:02:31 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236892 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/76/4087635.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_4087635
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            'C54 H66 Fe K O2 S2 Y'
_chemical_formula_weight         995.05
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.634(5)
_cell_length_b                   27.634(5)
_cell_length_c                   15.656(3)
_cell_measurement_temperature    100(2)
_cell_volume                     11956(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 0.740
_diffrn_measured_fraction_theta_max 0.740
_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  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59764
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.8743
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4176
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0836P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                9052
_reflns_number_total             10493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00442_si_002.cif
_cod_data_source_block           pld1338sm
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4087635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Y Y 0.178177(14) 0.322571(14) 0.16904(3) 0.02697(11) Uani 1 1 d .
Fe Fe 0.33515(2) 0.24119(2) 0.19186(4) 0.03130(16) Uani 1 1 d .
S1 S 0.23393(4) 0.26193(4) 0.29813(7) 0.0298(2) Uani 1 1 d .
S2 S 0.27796(4) 0.32656(4) 0.08627(8) 0.0335(3) Uani 1 1 d .
K K 0.18012(4) 0.47205(4) 0.13687(7) 0.0385(3) Uani 1 1 d .
O1 O 0.15657(10) 0.25005(10) 0.15645(19) 0.0291(7) Uani 1 1 d .
O2 O 0.21202(10) 0.38920(10) 0.21411(19) 0.0273(7) Uani 1 1 d .
C1 C 0.09607(16) 0.34663(17) 0.2157(4) 0.0392(12) Uani 1 1 d .
H1A H 0.0963 0.3808 0.2345 0.047 Uiso 1 1 calc R
H1B H 0.0732 0.3436 0.1673 0.047 Uiso 1 1 calc R
C2 C 0.08051(16) 0.31606(17) 0.2852(3) 0.0357(11) Uani 1 1 d .
C3 C 0.06041(15) 0.26960(17) 0.2711(3) 0.0346(11) Uani 1 1 d .
H3 H 0.0563 0.2579 0.2111 0.042 Uiso 1 1 calc R
C4 C 0.04878(15) 0.23863(17) 0.3380(4) 0.0393(12) Uani 1 1 d .
H4 H 0.0377 0.2050 0.3249 0.047 Uiso 1 1 calc R
C5 C 0.05615(18) 0.2522(2) 0.4229(4) 0.0472(13) Uani 1 1 d .
H5 H 0.0514 0.2286 0.4706 0.057 Uiso 1 1 calc R
C6 C 0.07556(18) 0.2986(2) 0.4381(4) 0.0463(14) Uani 1 1 d .
H6 H 0.0832 0.3086 0.4980 0.056 Uiso 1 1 calc R
C7 C 0.08723(17) 0.32900(18) 0.3719(4) 0.0411(12) Uani 1 1 d .
H7 H 0.1018 0.3612 0.3854 0.049 Uiso 1 1 calc R
C8 C 0.1619(2) 0.34314(17) 0.0182(3) 0.0439(13) Uani 1 1 d .
H8A H 0.1903 0.3325 -0.0155 0.053 Uiso 1 1 calc R
H8B H 0.1341 0.3231 -0.0006 0.053 Uiso 1 1 calc R
C9 C 0.1514(2) 0.3933(2) -0.0063(3) 0.0524(15) Uani 1 1 d .
C10 C 0.1076(2) 0.4164(2) 0.0170(4) 0.0549(15) Uani 1 1 d .
H10 H 0.0814 0.3965 0.0439 0.066 Uiso 1 1 calc R
C11 C 0.0978(3) 0.4637(2) -0.0032(5) 0.073(2) Uani 1 1 d .
H11 H 0.0650 0.4775 0.0084 0.088 Uiso 1 1 calc R
C12 C 0.1318(4) 0.4911(2) -0.0478(5) 0.081(2) Uani 1 1 d .
H12 H 0.1240 0.5247 -0.0670 0.097 Uiso 1 1 calc R
C13 C 0.1733(3) 0.4695(3) -0.0723(4) 0.076(2) Uani 1 1 d .
H13 H 0.1973 0.4888 -0.1059 0.092 Uiso 1 1 calc R
C14 C 0.1843(3) 0.4214(2) -0.0537(4) 0.0618(18) Uani 1 1 d .
H14 H 0.2151 0.4067 -0.0750 0.074 Uiso 1 1 calc R
C15 C 0.27271(16) 0.22003(16) 0.2476(3) 0.0310(10) Uani 1 1 d .
C16 C 0.31315(17) 0.19691(16) 0.2884(3) 0.0363(11) Uani 1 1 d .
H16 H 0.3224 0.1995 0.3500 0.044 Uiso 1 1 calc R
C17 C 0.33677(18) 0.16880(18) 0.2249(4) 0.0425(13) Uani 1 1 d .
H17 H 0.3667 0.1491 0.2338 0.051 Uiso 1 1 calc R
C18 C 0.31219(17) 0.17475(18) 0.1459(3) 0.0416(12) Uani 1 1 d .
H18 H 0.3216 0.1599 0.0901 0.050 Uiso 1 1 calc R
C19 C 0.27274(16) 0.20640(16) 0.1598(3) 0.0345(11) Uani 1 1 d .
H19 H 0.2489 0.2172 0.1156 0.041 Uiso 1 1 calc R
C20 C 0.33146(16) 0.30698(17) 0.1365(3) 0.0336(11) Uani 1 1 d .
C21 C 0.34433(16) 0.31209(17) 0.2248(3) 0.0343(11) Uani 1 1 d .
H21 H 0.3260 0.3304 0.2695 0.041 Uiso 1 1 calc R
C22 C 0.38856(18) 0.28670(19) 0.2361(3) 0.0410(12) Uani 1 1 d .
H22 H 0.4061 0.2830 0.2915 0.049 Uiso 1 1 calc R
C23 C 0.40286(16) 0.26588(19) 0.1577(3) 0.0424(12) Uani 1 1 d .
H23 H 0.4322 0.2454 0.1481 0.051 Uiso 1 1 calc R
C24 C 0.36805(17) 0.27863(18) 0.0954(3) 0.0386(12) Uani 1 1 d .
H24 H 0.3687 0.2692 0.0337 0.046 Uiso 1 1 calc R
C25 C 0.15671(14) 0.20226(14) 0.1727(3) 0.0289(9) Uani 1 1 d .
C26 C 0.14538(15) 0.16730(16) 0.1082(3) 0.0330(11) Uani 1 1 d .
C27 C 0.15120(16) 0.11913(17) 0.1290(4) 0.0377(12) Uani 1 1 d .
H27 H 0.1444 0.0956 0.0864 0.045 Uiso 1 1 calc R
C28 C 0.16641(17) 0.10302(16) 0.2084(4) 0.0389(12) Uani 1 1 d .
C29 C 0.17525(16) 0.13727(17) 0.2705(3) 0.0374(12) Uani 1 1 d .
H29 H 0.1850 0.1270 0.3258 0.045 Uiso 1 1 calc R
C30 C 0.17019(16) 0.18667(16) 0.2541(3) 0.0316(10) Uani 1 1 d .
C31 C 0.18130(16) 0.22333(17) 0.3226(3) 0.0348(10) Uani 1 1 d .
H31A H 0.1874 0.2061 0.3770 0.042 Uiso 1 1 calc R
H31B H 0.1526 0.2442 0.3310 0.042 Uiso 1 1 calc R
C32 C 0.13003(15) 0.18326(16) 0.0196(3) 0.0321(10) Uani 1 1 d .
C33 C 0.17178(16) 0.21043(17) -0.0251(3) 0.0356(11) Uani 1 1 d .
H33A H 0.2006 0.1898 -0.0263 0.053 Uiso 1 1 calc R
H33B H 0.1789 0.2403 0.0062 0.053 Uiso 1 1 calc R
H33C H 0.1622 0.2184 -0.0837 0.053 Uiso 1 1 calc R
C34 C 0.08511(17) 0.21598(18) 0.0237(3) 0.0377(11) Uani 1 1 d .
H34A H 0.0759 0.2258 -0.0342 0.057 Uiso 1 1 calc R
H34B H 0.0925 0.2448 0.0579 0.057 Uiso 1 1 calc R
H34C H 0.0583 0.1982 0.0501 0.057 Uiso 1 1 calc R
C35 C 0.11633(19) 0.14042(18) -0.0385(4) 0.0441(13) Uani 1 1 d .
H35A H 0.1046 0.1527 -0.0935 0.066 Uiso 1 1 calc R
H35B H 0.0908 0.1213 -0.0111 0.066 Uiso 1 1 calc R
H35C H 0.1448 0.1200 -0.0478 0.066 Uiso 1 1 calc R
C36 C 0.1766(2) 0.04904(17) 0.2257(4) 0.0488(14) Uani 1 1 d .
C37 C 0.2307(2) 0.0412(2) 0.2283(5) 0.0643(18) Uani 1 1 d .
H37A H 0.2375 0.0066 0.2352 0.097 Uiso 1 1 calc R
H37B H 0.2445 0.0591 0.2765 0.097 Uiso 1 1 calc R
H37C H 0.2452 0.0528 0.1749 0.097 Uiso 1 1 calc R
C38 C 0.1535(3) 0.0333(2) 0.3077(6) 0.083(2) Uani 1 1 d .
H38A H 0.1188 0.0408 0.3061 0.124 Uiso 1 1 calc R
H38B H 0.1686 0.0505 0.3556 0.124 Uiso 1 1 calc R
H38C H 0.1580 -0.0016 0.3151 0.124 Uiso 1 1 calc R
C39 C 0.1570(3) 0.01624(18) 0.1541(5) 0.0671(19) Uani 1 1 d .
H39A H 0.1737 0.0238 0.1005 0.101 Uiso 1 1 calc R
H39B H 0.1222 0.0218 0.1472 0.101 Uiso 1 1 calc R
H39C H 0.1627 -0.0177 0.1691 0.101 Uiso 1 1 calc R
C40 C 0.25336(15) 0.41067(15) 0.2374(3) 0.0294(10) Uani 1 1 d .
C41 C 0.26023(15) 0.43132(14) 0.3183(3) 0.0311(10) Uani 1 1 d .
C42 C 0.30489(15) 0.45333(15) 0.3353(4) 0.0368(11) Uani 1 1 d .
H42 H 0.3097 0.4673 0.3901 0.044 Uiso 1 1 calc R
C43 C 0.34228(17) 0.45594(16) 0.2774(4) 0.0398(12) Uani 1 1 d .
C44 C 0.33446(17) 0.43587(16) 0.1976(4) 0.0390(12) Uani 1 1 d .
H44 H 0.3595 0.4371 0.1560 0.047 Uiso 1 1 calc R
C45 C 0.29087(16) 0.41396(15) 0.1771(3) 0.0327(10) Uani 1 1 d .
C46 C 0.28437(18) 0.39227(17) 0.0890(3) 0.0408(12) Uani 1 1 d .
H46A H 0.3126 0.4014 0.0535 0.049 Uiso 1 1 calc R
H46B H 0.2553 0.4069 0.0625 0.049 Uiso 1 1 calc R
C51 C 0.39138(17) 0.48096(17) 0.2975(4) 0.0482(15) Uani 1 1 d .
C52 C 0.3940(2) 0.5281(2) 0.2473(6) 0.081(2) Uani 1 1 d .
H52A H 0.3952 0.5210 0.1861 0.121 Uiso 1 1 calc R
H52B H 0.4231 0.5460 0.2640 0.121 Uiso 1 1 calc R
H52C H 0.3653 0.5478 0.2598 0.121 Uiso 1 1 calc R
C53 C 0.3965(2) 0.4936(2) 0.3921(5) 0.072(2) Uani 1 1 d .
H53A H 0.4283 0.5082 0.4022 0.108 Uiso 1 1 calc R
H53B H 0.3933 0.4641 0.4264 0.108 Uiso 1 1 calc R
H53C H 0.3711 0.5166 0.4083 0.108 Uiso 1 1 calc R
C54 C 0.43344(19) 0.4465(2) 0.2780(5) 0.0624(18) Uani 1 1 d .
H54A H 0.4367 0.4427 0.2161 0.094 Uiso 1 1 calc R
H54B H 0.4271 0.4150 0.3042 0.094 Uiso 1 1 calc R
H54C H 0.4635 0.4600 0.3013 0.094 Uiso 1 1 calc R
C50 C 0.17392(16) 0.45360(16) 0.3549(3) 0.0376(12) Uani 1 1 d .
H50A H 0.1622 0.4368 0.3038 0.056 Uiso 1 1 calc R
H50B H 0.1810 0.4874 0.3407 0.056 Uiso 1 1 calc R
H50C H 0.1491 0.4524 0.3995 0.056 Uiso 1 1 calc R
C49 C 0.20924(17) 0.37715(16) 0.4099(3) 0.0343(11) Uani 1 1 d .
H49A H 0.2018 0.3590 0.3577 0.051 Uiso 1 1 calc R
H49B H 0.1813 0.3761 0.4484 0.051 Uiso 1 1 calc R
H49C H 0.2373 0.3626 0.4381 0.051 Uiso 1 1 calc R
C48 C 0.2361(2) 0.4542(2) 0.4703(4) 0.0547(15) Uani 1 1 d .
H48A H 0.2657 0.4390 0.4920 0.082 Uiso 1 1 calc R
H48B H 0.2103 0.4512 0.5130 0.082 Uiso 1 1 calc R
H48C H 0.2422 0.4885 0.4586 0.082 Uiso 1 1 calc R
C47 C 0.22040(17) 0.42875(17) 0.3874(3) 0.0363(11) Uani 1 1 d .
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'
Fe Fe 0.3463 0.8444 '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'
K K 0.2009 0.2494 '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 Y O2 163.17(11) . .
O1 Y C8 94.47(14) . .
O2 Y C8 101.14(14) . .
O1 Y C1 91.34(13) . .
O2 Y C1 94.06(14) . .
C8 Y C1 93.04(19) . .
O1 Y S1 71.40(8) . .
O2 Y S1 91.89(8) . .
C8 Y S1 148.61(13) . .
C1 Y S1 114.58(13) . .
O1 Y S2 104.58(8) . .
O2 Y S2 73.70(8) . .
C8 Y S2 75.55(14) . .
C1 Y S2 160.91(11) . .
S1 Y S2 81.04(3) . .
O1 Y K 159.94(8) . .
O2 Y K 36.50(8) . .
C8 Y K 70.02(11) . .
C1 Y K 77.34(11) . .
S1 Y K 128.33(3) . .
S2 Y K 84.32(3) . .
C20 Fe C15 113.80(18) . .
C20 Fe C16 147.70(18) . .
C15 Fe C16 41.49(19) . .
C20 Fe C19 106.06(19) . .
C15 Fe C19 41.13(19) . .
C16 Fe C19 69.3(2) . .
C20 Fe C21 41.4(2) . .
C15 Fe C21 105.95(18) . .
C16 Fe C21 115.2(2) . .
C19 Fe C21 128.34(18) . .
C20 Fe C24 41.29(19) . .
C15 Fe C24 147.72(19) . .
C16 Fe C24 170.00(19) . .
C19 Fe C24 115.6(2) . .
C21 Fe C24 69.3(2) . .
C20 Fe C22 68.3(2) . .
C15 Fe C22 130.1(2) . .
C16 Fe C22 109.3(2) . .
C19 Fe C22 167.9(2) . .
C21 Fe C22 40.5(2) . .
C24 Fe C22 67.7(2) . .
C20 Fe C23 68.66(19) . .
C15 Fe C23 169.4(2) . .
C16 Fe C23 131.4(2) . .
C19 Fe C23 149.3(2) . .
C21 Fe C23 68.61(19) . .
C24 Fe C23 40.3(2) . .
C22 Fe C23 40.1(2) . .
C20 Fe C17 168.9(2) . .
C15 Fe C17 68.31(19) . .
C16 Fe C17 40.50(19) . .
C19 Fe C17 67.9(2) . .
C21 Fe C17 149.7(2) . .
C24 Fe C17 131.7(2) . .
C22 Fe C17 119.4(2) . .
C23 Fe C17 111.4(2) . .
C20 Fe C18 129.4(2) . .
C15 Fe C18 68.38(19) . .
C16 Fe C18 68.5(2) . .
C19 Fe C18 40.26(18) . .
C21 Fe C18 167.5(2) . .
C24 Fe C18 109.2(2) . .
C22 Fe C18 151.4(2) . .
C23 Fe C18 118.8(2) . .
C17 Fe C18 40.1(2) . .
C15 S1 C31 101.1(2) . .
C15 S1 Y 111.75(16) . .
C31 S1 Y 93.29(15) . .
C20 S2 C46 102.4(2) . .
C20 S2 Y 123.98(16) . .
C46 S2 Y 96.53(16) . .
O2 K C40 25.79(10) . .
O2 K C4 106.36(11) . 8
C40 K C4 80.57(12) . 8
O2 K C5 124.18(12) . 8
C40 K C5 99.77(14) . 8
C4 K C5 25.87(15) 8 8
O2 K C10 93.43(12) . .
C40 K C10 117.06(13) . .
C4 K C10 150.19(17) 8 .
C5 K C10 124.46(16) 8 .
O2 K C6 149.95(12) . 8
C40 K C6 124.72(13) . 8
C4 K C6 45.05(14) 8 8
C5 K C6 25.99(14) 8 8
C10 K C6 109.92(15) . 8
O2 K C3 107.69(11) . 8
C40 K C3 84.45(12) . 8
C4 K C3 25.59(13) 8 8
C5 K C3 45.45(14) 8 8
C10 K C3 158.48(13) . 8
C6 K C3 52.05(14) 8 8
O2 K C11 118.48(14) . .
C40 K C11 141.92(15) . .
C4 K C11 130.90(17) 8 .
C5 K C11 106.02(18) 8 .
C10 K C11 25.11(15) . .
C6 K C11 86.65(17) 8 .
C3 K C11 133.46(15) 8 .
O2 K C7 151.41(12) . 8
C40 K C7 128.56(13) . 8
C4 K C7 51.97(12) 8 8
C5 K C7 45.09(14) 8 8
C10 K C7 114.26(14) . 8
C6 K C7 24.97(14) 8 8
C3 K C7 44.28(13) 8 8
C11 K C7 89.19(16) . 8
O2 K C9 79.74(12) . .
C40 K C9 98.39(14) . .
C4 K C9 136.52(16) 8 .
C5 K C9 116.17(16) 8 .
C10 K C9 25.65(15) . .
C6 K C9 113.60(15) 8 .
C3 K C9 161.42(15) 8 .
C11 K C9 44.98(17) . .
C7 K C9 128.54(14) 8 .
O2 K C12 131.73(14) . .
C40 K C12 145.17(19) . .
C4 K C12 107.50(18) 8 .
C5 K C12 81.85(19) 8 .
C10 K C12 44.12(17) . .
C6 K C12 66.12(16) 8 .
C3 K C12 117.70(15) 8 .
C11 K C12 25.1(2) . .
C7 K C12 76.51(16) 8 .
C9 K C12 52.06(16) . .
O2 K C2 126.72(11) . 8
C40 K C2 107.24(12) . 8
C4 K C2 45.44(12) 8 8
C5 K C2 53.50(14) 8 8
C10 K C2 134.25(13) . 8
C6 K C2 45.01(14) 8 8
C3 K C2 25.55(12) 8 8
C11 K C2 110.57(15) . 8
C7 K C2 25.41(13) 8 8
C9 K C2 153.50(13) . 8
C12 K C2 101.55(16) . 8
C25 O1 Y 156.7(3) . .
C40 O2 Y 145.9(3) . .
C40 O2 K 91.4(2) . .
Y O2 K 115.16(12) . .
C2 C1 Y 109.8(3) . .
C2 C1 H1A 109.7 . .
Y C1 H1A 109.7 . .
C2 C1 H1B 109.7 . .
Y C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
C7 C2 C3 115.4(5) . .
C7 C2 C1 122.4(4) . .
C3 C2 C1 122.0(5) . .
C7 C2 K 75.6(3) . 7_455
C3 C2 K 74.0(3) . 7_455
C1 C2 K 122.7(3) . 7_455
C4 C3 C2 122.1(5) . .
C4 C3 K 75.4(3) . 7_455
C2 C3 K 80.4(3) . 7_455
C4 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
K C3 H3 118.9 7_455 .
C3 C4 C5 121.2(5) . .
C3 C4 K 79.0(3) . 7_455
C5 C4 K 77.6(3) . 7_455
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
K C4 H4 119.3 7_455 .
C4 C5 C6 117.4(5) . .
C4 C5 K 76.5(3) . 7_455
C6 C5 K 77.8(3) . 7_455
C4 C5 H5 121.1 . .
C6 C5 H5 121.1 . .
K C5 H5 121.1 7_455 .
C7 C6 C5 121.2(5) . .
C7 C6 K 79.5(3) . 7_455
C5 C6 K 76.2(3) . 7_455
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
K C6 H6 119.3 7_455 .
C6 C7 C2 122.6(5) . .
C6 C7 K 75.5(3) . 7_455
C2 C7 K 79.0(3) . 7_455
C6 C7 H7 118.7 . .
C2 C7 H7 118.7 . .
K C7 H7 118.7 7_455 .
C9 C8 Y 120.2(4) . .
C9 C8 H8A 107.3 . .
Y C8 H8A 107.3 . .
C9 C8 H8B 107.3 . .
Y C8 H8B 107.3 . .
H8A C8 H8B 106.9 . .
C14 C9 C10 116.2(5) . .
C14 C9 C8 122.0(6) . .
C10 C9 C8 121.8(5) . .
C14 C9 K 80.6(3) . .
C10 C9 K 74.2(3) . .
C8 C9 K 114.1(3) . .
C11 C10 C9 122.5(6) . .
C11 C10 K 78.3(4) . .
C9 C10 K 80.2(3) . .
C11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
K C10 H10 118.6 . .
C10 C11 C12 120.0(8) . .
C10 C11 K 76.6(4) . .
C12 C11 K 79.9(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
K C11 H11 119.8 . .
C13 C12 C11 118.4(6) . .
C13 C12 K 80.2(4) . .
C11 C12 K 75.0(4) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
K C12 H12 120.6 . .
C12 C13 C14 123.3(7) . .
C12 C13 K 75.9(4) . .
C14 C13 K 78.5(4) . .
C12 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
K C13 H13 118.4 . .
C13 C14 C9 119.6(7) . .
C13 C14 K 77.1(4) . .
C9 C14 K 74.5(3) . .
C13 C14 H14 120.2 . .
C9 C14 H14 120.2 . .
K C14 H14 120.2 . .
C19 C15 C16 108.1(4) . .
C19 C15 S1 127.3(4) . .
C16 C15 S1 124.3(4) . .
C19 C15 Fe 70.1(3) . .
C16 C15 Fe 69.9(3) . .
S1 C15 Fe 121.5(2) . .
C17 C16 C15 106.8(5) . .
C17 C16 Fe 70.9(3) . .
C15 C16 Fe 68.6(3) . .
C17 C16 H16 126.6 . .
C15 C16 H16 126.6 . .
Fe C16 H16 126.6 . .
C18 C17 C16 109.0(4) . .
C18 C17 Fe 70.1(3) . .
C16 C17 Fe 68.6(3) . .
C18 C17 H17 125.5 . .
C16 C17 H17 125.5 . .
Fe C17 H17 125.5 . .
C19 C18 C17 107.9(4) . .
C19 C18 Fe 68.6(3) . .
C17 C18 Fe 69.7(3) . .
C19 C18 H18 126.0 . .
C17 C18 H18 126.0 . .
Fe C18 H18 126.0 . .
C18 C19 C15 108.2(4) . .
C18 C19 Fe 71.2(3) . .
C15 C19 Fe 68.8(3) . .
C18 C19 H19 125.9 . .
C15 C19 H19 125.9 . .
Fe C19 H19 125.9 . .
C24 C20 C21 108.2(4) . .
C24 C20 S2 124.1(4) . .
C21 C20 S2 127.5(4) . .
C24 C20 Fe 70.4(3) . .
C21 C20 Fe 70.2(3) . .
S2 C20 Fe 120.8(2) . .
C22 C21 C20 106.5(4) . .
C22 C21 Fe 70.4(3) . .
C20 C21 Fe 68.4(3) . .
C22 C21 H21 126.7 . .
C20 C21 H21 126.7 . .
Fe C21 H21 126.7 . .
C23 C22 C21 109.5(5) . .
C23 C22 Fe 70.1(3) . .
C21 C22 Fe 69.1(3) . .
C23 C22 H22 125.2 . .
C21 C22 H22 125.2 . .
Fe C22 H22 125.2 . .
C22 C23 C24 107.9(4) . .
C22 C23 Fe 69.9(3) . .
C24 C23 Fe 69.2(3) . .
C22 C23 H23 126.0 . .
C24 C23 H23 126.0 . .
Fe C23 H23 126.0 . .
C23 C24 C20 107.8(5) . .
C23 C24 Fe 70.5(3) . .
C20 C24 Fe 68.3(3) . .
C23 C24 H24 126.1 . .
C20 C24 H24 126.1 . .
Fe C24 H24 126.1 . .
O1 C25 C30 118.5(4) . .
O1 C25 C26 121.8(4) . .
C30 C25 C26 119.6(4) . .
C27 C26 C25 117.2(5) . .
C27 C26 C32 122.0(4) . .
C25 C26 C32 120.7(4) . .
C26 C27 C28 123.9(5) . .
C26 C27 H27 118.1 . .
C28 C27 H27 118.1 . .
C29 C28 C27 117.7(4) . .
C29 C28 C36 120.6(5) . .
C27 C28 C36 121.6(5) . .
C28 C29 C30 121.6(5) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C25 C30 C29 119.8(4) . .
C25 C30 C31 119.8(4) . .
C29 C30 C31 120.4(4) . .
C30 C31 S1 113.7(3) . .
C30 C31 H31A 108.8 . .
S1 C31 H31A 108.8 . .
C30 C31 H31B 108.8 . .
S1 C31 H31B 108.8 . .
H31A C31 H31B 107.7 . .
C26 C32 C34 111.0(4) . .
C26 C32 C35 112.6(4) . .
C34 C32 C35 106.2(4) . .
C26 C32 C33 110.3(4) . .
C34 C32 C33 109.6(4) . .
C35 C32 C33 106.9(4) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C38 C36 C37 110.9(6) . .
C38 C36 C39 107.7(5) . .
C37 C36 C39 106.4(5) . .
C38 C36 C28 110.7(5) . .
C37 C36 C28 108.9(4) . .
C39 C36 C28 112.2(5) . .
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 C41 122.9(4) . .
O2 C40 C45 118.4(4) . .
C41 C40 C45 118.8(4) . .
O2 C40 K 62.8(2) . .
C41 C40 K 109.1(3) . .
C45 C40 K 96.1(3) . .
C42 C41 C40 117.8(4) . .
C42 C41 C47 121.0(4) . .
C40 C41 C47 121.1(4) . .
C43 C42 C41 124.0(5) . .
C43 C42 H42 118.0 . .
C41 C42 H42 118.0 . .
C42 C43 C44 117.1(4) . .
C42 C43 C51 123.0(5) . .
C44 C43 C51 119.8(5) . .
C43 C44 C45 121.3(5) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C44 C45 C40 120.9(5) . .
C44 C45 C46 119.1(4) . .
C40 C45 C46 119.9(4) . .
C44 C45 K 126.8(3) . .
C40 C45 K 60.5(2) . .
C46 C45 K 85.1(3) . .
C45 C46 S2 115.3(3) . .
C45 C46 H46A 108.5 . .
S2 C46 H46A 108.5 . .
C45 C46 H46B 108.5 . .
S2 C46 H46B 108.5 . .
H46A C46 H46B 107.5 . .
C52 C51 C53 107.4(5) . .
C52 C51 C54 113.1(5) . .
C53 C51 C54 105.3(5) . .
C52 C51 C43 108.5(4) . .
C53 C51 C43 112.2(5) . .
C54 C51 C43 110.2(4) . .
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 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 C47 C48 107.1(4) . .
C49 C47 C50 109.2(4) . .
C48 C47 C50 108.0(4) . .
C49 C47 C41 110.8(4) . .
C48 C47 C41 111.7(4) . .
C50 C47 C41 110.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y O1 2.100(3) .
Y O2 2.182(3) .
Y C8 2.471(5) .
Y C1 2.475(5) .
Y S1 3.0439(12) .
Y S2 3.0488(13) .
Y K 4.1617(13) .
Fe C20 2.017(5) .
Fe C15 2.020(4) .
Fe C16 2.037(5) .
Fe C19 2.037(4) .
Fe C21 2.042(5) .
Fe C24 2.044(5) .
Fe C22 2.059(5) .
Fe C23 2.062(5) .
Fe C17 2.067(5) .
Fe C18 2.071(5) .
S1 C15 1.765(5) .
S1 C31 1.844(4) .
S2 C20 1.760(5) .
S2 C46 1.825(5) .
K O2 2.735(3) .
K C40 3.074(4) .
K C4 3.113(5) 8
K C5 3.126(5) 8
K C10 3.147(6) .
K C6 3.147(5) 8
K C3 3.157(5) 8
K C11 3.168(7) .
K C7 3.196(5) 8
K C9 3.223(5) .
K C12 3.228(7) .
K C2 3.238(5) 8
O1 C25 1.345(5) .
O2 C40 1.338(5) .
C1 C2 1.443(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.416(7) .
C2 C3 1.416(7) .
C2 K 3.238(5) 7_455
C3 C4 1.389(7) .
C3 K 3.157(5) 7_455
C3 H3 1.0000 .
C4 C5 1.397(8) .
C4 K 3.113(5) 7_455
C4 H4 1.0000 .
C5 C6 1.411(8) .
C5 K 3.126(5) 7_455
C5 H5 1.0000 .
C6 C7 1.372(8) .
C6 K 3.147(5) 7_455
C6 H6 1.0000 .
C7 K 3.196(5) 7_455
C7 H7 1.0000 .
C8 C9 1.468(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.407(8) .
C9 C10 1.416(9) .
C10 C11 1.373(8) .
C10 H10 1.0000 .
C11 C12 1.392(11) .
C11 H11 1.0000 .
C12 C13 1.349(12) .
C12 H12 1.0000 .
C13 C14 1.394(9) .
C13 H13 1.0000 .
C14 H14 1.0000 .
C15 C19 1.425(7) .
C15 C16 1.437(7) .
C16 C17 1.421(7) .
C16 H16 1.0000 .
C17 C18 1.420(8) .
C17 H17 1.0000 .
C18 C19 1.414(7) .
C18 H18 1.0000 .
C19 H19 1.0000 .
C20 C24 1.432(7) .
C20 C21 1.435(7) .
C21 C22 1.421(7) .
C21 H21 1.0000 .
C22 C23 1.411(7) .
C22 H22 1.0000 .
C23 C24 1.415(7) .
C23 H23 1.0000 .
C24 H24 1.0000 .
C25 C30 1.395(7) .
C25 C26 1.433(7) .
C26 C27 1.380(6) .
C26 C32 1.516(7) .
C27 C28 1.385(8) .
C27 H27 0.9500 .
C28 C29 1.379(7) .
C28 C36 1.542(6) .
C29 C30 1.396(6) .
C29 H29 0.9500 .
C30 C31 1.507(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C34 1.537(6) .
C32 C35 1.540(6) .
C32 C33 1.544(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 C38 1.499(9) .
C36 C37 1.512(8) .
C36 C39 1.539(9) .
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 .
C40 C41 1.402(7) .
C40 C45 1.405(6) .
C41 C42 1.401(6) .
C41 C47 1.544(7) .
C42 C43 1.376(7) .
C42 H42 0.9500 .
C43 C44 1.383(8) .
C43 C51 1.555(7) .
C44 C45 1.386(7) .
C44 H44 0.9500 .
C45 C46 1.514(7) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C51 C52 1.523(8) .
C51 C53 1.528(10) .
C51 C54 1.532(7) .
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 .
C50 C47 1.543(7) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C49 C47 1.501(6) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C48 C47 1.538(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
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 -0.000 -0.000 -0.000 7 0 ' '
2 -0.000 -0.000 0.500 429 35 ' '
3 -0.000 0.500 0.813 866 75 ' '
4 0.007 0.058 0.938 6 0 ' '
5 0.058 0.993 0.062 7 0 ' '
6 0.500 1.000 0.186 866 75 ' '
7 0.500 0.500 -0.000 429 35 ' '
8 0.444 0.507 0.560 7 0 ' '
9 0.493 0.444 0.440 7 0 ' '
10 0.503 0.502 0.500 6 0 ' '
11 0.507 0.558 0.438 6 0 ' '
12 0.558 0.493 0.562 7 0 ' '
13 0.942 0.007 0.062 6 0 ' '
14 0.993 0.942 0.938 6 0 ' '
