#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/25/2222557.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222557
loop_
_publ_author_name
'Dhifet, Mondher'
'Belkhiria, Mohamed Salah'
'Daran, Jean-Claude'
'Nasri, Habib'
_publ_section_title
;(Cryptand-222)potassium(+)
 (hydrogensulfido)[5,10,15,20-tetrakis(2-pivalamidophenyl)porphyrinato]ferrate(II)
;
_journal_coeditor_code           BG2280
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m967
_journal_page_last               m968
_journal_paper_doi               10.1107/S1600536809028104
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[K (C18 H36 N2 O6)] [Fe (C64 H64 N8 O4) (H S)]'
_chemical_formula_moiety         'C64 H64 Fe N8 O4 S, C18 H36 K N2 O6'
_chemical_formula_sum            'C82 H101 Fe K N10 O10 S'
_chemical_formula_weight         1513.74
_chemical_name_common
Iron(II)(hydrosulfido)-tetrakis(pivalamidophenyl)porphirinate
_chemical_name_systematic
;
(Cryptand-222)potassium(+) (hydrogensulfido)[5,10,15,20-tetrakis(2-
pivalamidophenyl)porphyrinato]ferrate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.611(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9327(7)
_cell_length_b                   21.5340(7)
_cell_length_c                   22.7670(9)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.60
_cell_volume                     8641.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            144342
_diffrn_reflns_theta_full        23.22
_diffrn_reflns_theta_max         23.22
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+5.9377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                10135
_reflns_number_total             12322
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bg2280.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222557
_cod_database_fobs_code          2222557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.042199(18) 0.071342(15) 0.229070(15) 0.02035(11) Uani d . 1 . .
K K 0.24658(3) 0.14983(3) 0.04404(3) 0.03328(16) Uani d . 1 . .
S S 0.00525(5) 0.04132(4) 0.31693(3) 0.0438(2) Uani d . 1 . .
O O1 0.35902(15) -0.05101(13) 0.44571(15) 0.0879(10) Uani d . 1 . .
O O2 -0.00865(15) 0.30157(11) 0.44698(11) 0.0663(7) Uani d . 1 . .
O O3 -0.38816(13) 0.07683(15) 0.18152(12) 0.0819(9) Uani d . 1 . .
O O4 -0.10604(18) -0.25034(13) 0.24074(15) 0.0954(11) Uani d . 1 . .
O O5 0.17791(11) 0.21220(9) -0.06246(9) 0.0422(5) Uani d . 1 . .
O O6 0.30993(11) 0.14053(10) -0.05905(9) 0.0468(5) Uani d . 1 . .
O O7 0.23261(11) 0.01974(9) 0.05618(8) 0.0381(5) Uani d . 1 . .
O O8 0.11064(11) 0.10019(10) 0.06719(10) 0.0475(5) Uani d . 1 . .
O O9 0.26318(11) 0.25534(9) 0.12075(8) 0.0413(5) Uani d . 1 . .
O O10 0.38436(10) 0.17024(8) 0.12576(9) 0.0359(5) Uani d . 1 . .
N N1 0.12768(11) 0.00670(9) 0.22448(9) 0.0227(5) Uani d . 1 . .
N N2 0.12981(11) 0.13726(9) 0.25363(9) 0.0249(5) Uani d . 1 . .
N N3 -0.02512(12) 0.14767(9) 0.19543(10) 0.0269(5) Uani d . 1 . .
N N4 -0.02802(11) 0.01795(9) 0.16376(9) 0.0236(5) Uani d . 1 . .
N N5 0.29610(13) 0.02326(11) 0.38752(10) 0.0374(6) Uani d . 1 . .
H HN5 0.2535 0.0446 0.3810 0.045 Uiso calc R 1 . .
N N6 0.01197(18) 0.25758(12) 0.36235(12) 0.0554(8) Uani d . 1 . .
H HN6 0.0154 0.2213 0.3453 0.067 Uiso calc R 1 . .
N N7 -0.26586(13) 0.08270(12) 0.16940(11) 0.0416(6) Uani d . 1 . .
H HN7 -0.2193 0.0753 0.1882 0.050 Uiso calc R 1 . .
N N8 -0.02707(13) -0.17059(10) 0.23845(10) 0.0357(6) Uani d . 1 . .
H HN8 -0.0134 -0.1341 0.2543 0.043 Uiso calc R 1 . .
N N9 0.11215(14) 0.23331(12) 0.04717(11) 0.0453(6) Uani d . 1 . .
N N10 0.38315(12) 0.06590(10) 0.04173(10) 0.0341(5) Uani d . 1 . .
C C1 0.11518(14) -0.05461(11) 0.20873(11) 0.0230(6) Uani d . 1 . .
C C2 0.18483(15) -0.08910(12) 0.22589(11) 0.0290(6) Uani d . 1 . .
H H2 0.1913 -0.1324 0.2208 0.035 Uiso calc R 1 . .
C C3 0.23912(15) -0.04840(12) 0.25046(12) 0.0292(6) Uani d . 1 . .
H H3 0.2910 -0.0575 0.2654 0.035 Uiso calc R 1 . .
C C4 0.20305(14) 0.01169(11) 0.24964(11) 0.0241(6) Uani d . 1 . .
C C5 0.23965(14) 0.06684(12) 0.27127(11) 0.0250(6) Uani d . 1 . .
C C6 0.20471(14) 0.12472(12) 0.27393(11) 0.0260(6) Uani d . 1 . .
C C7 0.24232(15) 0.17981(12) 0.30131(12) 0.0320(6) Uani d . 1 . .
H H7 0.2946 0.1836 0.3184 0.038 Uiso calc R 1 . .
C C8 0.18931(15) 0.22458(12) 0.29799(12) 0.0331(7) Uani d . 1 . .
H H8 0.1969 0.2657 0.3129 0.040 Uiso calc R 1 . .
C C9 0.11896(14) 0.19838(11) 0.26752(11) 0.0264(6) Uani d . 1 . .
C C10 0.05056(15) 0.23077(12) 0.25186(12) 0.0281(6) Uani d . 1 . .
C C11 -0.01628(15) 0.20707(12) 0.21737(12) 0.0303(6) Uani d . 1 . .
C C12 -0.08348(16) 0.24277(13) 0.19642(15) 0.0433(8) Uani d . 1 . .
H H12 -0.0921 0.2847 0.2062 0.052 Uiso calc R 1 . .
C C13 -0.13204(16) 0.20557(13) 0.16026(15) 0.0449(8) Uani d . 1 . .
H H13 -0.1809 0.2166 0.1391 0.054 Uiso calc R 1 . .
C C14 -0.09595(14) 0.14579(12) 0.15975(12) 0.0304(6) Uani d . 1 . .
C C15 -0.12845(14) 0.09360(12) 0.12770(12) 0.0283(6) Uani d . 1 . .
C C16 -0.09700(13) 0.03408(11) 0.13037(11) 0.0246(6) Uani d . 1 . .
C C17 -0.13244(15) -0.01987(12) 0.09970(12) 0.0298(6) Uani d . 1 . .
H H17 -0.1802 -0.0212 0.0735 0.036 Uiso calc R 1 . .
C C18 -0.08482(15) -0.06829(12) 0.11526(12) 0.0292(6) Uani d . 1 . .
H H18 -0.0932 -0.1101 0.1025 0.035 Uiso calc R 1 . .
C C19 -0.01910(14) -0.04436(11) 0.15478(11) 0.0240(6) Uani d . 1 . .
C C20 0.04683(14) -0.07882(11) 0.17727(11) 0.0237(6) Uani d . 1 . .
C C21 0.32344(14) 0.06323(11) 0.29518(12) 0.0260(6) Uani d . 1 . .
C C22 0.37551(15) 0.08190(12) 0.26052(13) 0.0308(6) Uani d . 1 . .
H H22 0.3578 0.0977 0.2215 0.037 Uiso calc R 1 . .
C C23 0.45264(15) 0.07790(12) 0.28170(14) 0.0357(7) Uani d . 1 . .
H H23 0.4876 0.0905 0.2574 0.043 Uiso calc R 1 . .
C C24 0.47844(15) 0.05530(13) 0.33885(14) 0.0378(7) Uani d . 1 . .
H H24 0.5314 0.0524 0.3537 0.045 Uiso calc R 1 . .
C C25 0.42799(15) 0.03695(13) 0.37424(13) 0.0360(7) Uani d . 1 . .
H H25 0.4463 0.0219 0.4135 0.043 Uiso calc R 1 . .
C C26 0.35034(15) 0.04034(12) 0.35277(12) 0.0308(6) Uani d . 1 . .
C C27 0.30111(17) -0.02178(14) 0.42973(14) 0.0442(8) Uani d . 1 . .
C C28 0.2289(2) -0.03436(15) 0.45455(15) 0.0511(8) Uani d . 1 . .
C C29 0.2517(3) -0.0560(2) 0.5186(2) 0.0941(13) Uani d . 1 . .
H H29A 0.2896 -0.0892 0.5207 0.141 Uiso calc R 1 . .
H H29B 0.2070 -0.0718 0.5329 0.141 Uiso calc R 1 . .
H H29C 0.2734 -0.0211 0.5437 0.141 Uiso calc R 1 . .
C C30 0.1771(2) 0.02138(19) 0.4526(2) 0.0719(11) Uani d . 1 . .
H H30A 0.2057 0.0566 0.4726 0.108 Uiso calc R 1 . .
H H30B 0.1350 0.0113 0.4729 0.108 Uiso calc R 1 . .
H H30C 0.1570 0.0323 0.4109 0.108 Uiso calc R 1 . .
C C31 0.1864(3) -0.0861(2) 0.4166(2) 0.0855(11) Uani d . 1 . .
H H31A 0.1708 -0.0716 0.3754 0.128 Uiso calc R 1 . .
H H31B 0.1414 -0.0977 0.4328 0.128 Uiso calc R 1 . .
H H31C 0.2197 -0.1223 0.4172 0.128 Uiso calc R 1 . .
C C32 0.04810(15) 0.29677(12) 0.27287(13) 0.0324(7) Uani d . 1 . .
C C33 0.06150(16) 0.34574(13) 0.23722(15) 0.0394(7) Uani d . 1 . .
H H33 0.0751 0.3375 0.1996 0.047 Uiso calc R 1 . .
C C34 0.05545(17) 0.40705(14) 0.25541(16) 0.0460(8) Uani d . 1 . .
H H34 0.0651 0.4404 0.2306 0.055 Uiso calc R 1 . .
C C35 0.03542(19) 0.41843(14) 0.30961(17) 0.0515(9) Uani d . 1 . .
H H35 0.0303 0.4601 0.3219 0.062 Uiso calc R 1 . .
C C36 0.02253(19) 0.37037(15) 0.34681(16) 0.0522(9) Uani d . 1 . .
H H36 0.0099 0.3791 0.3847 0.063 Uiso calc R 1 . .
C C37 0.02810(17) 0.30929(13) 0.32848(14) 0.0405(7) Uani d . 1 . .
C C38 -0.00786(16) 0.25520(15) 0.41683(13) 0.0410(8) Uani d . 1 . .
C C39 -0.02581(18) 0.19145(15) 0.43781(14) 0.0454(8) Uani d . 1 . .
C C40 -0.0543(2) 0.1989(2) 0.49710(16) 0.0730(11) Uani d . 1 . .
H H40A -0.0147 0.2184 0.5267 0.110 Uiso calc R 1 . .
H H40B -0.0666 0.1580 0.5116 0.110 Uiso calc R 1 . .
H H40C -0.0998 0.2251 0.4908 0.110 Uiso calc R 1 . .
C C41 0.0468(2) 0.15148(17) 0.44790(18) 0.0649(10) Uani d . 1 . .
H H41A 0.0641 0.1459 0.4099 0.097 Uiso calc R 1 . .
H H41B 0.0359 0.1108 0.4637 0.097 Uiso calc R 1 . .
H H41C 0.0864 0.1723 0.4765 0.097 Uiso calc R 1 . .
C C42 -0.08738(19) 0.15999(16) 0.39233(16) 0.0546(9) Uani d . 1 . .
H H42A -0.1321 0.1870 0.3839 0.082 Uiso calc R 1 . .
H H42B -0.1014 0.1204 0.4086 0.082 Uiso calc R 1 . .
H H42C -0.0683 0.1524 0.3553 0.082 Uiso calc R 1 . .
C C43 -0.20380(15) 0.10628(12) 0.08782(13) 0.0328(7) Uani d . 1 . .
C C44 -0.20574(18) 0.12848(14) 0.03058(13) 0.0426(7) Uani d . 1 . .
H H44 -0.1603 0.1301 0.0149 0.051 Uiso calc R 1 . .
C C45 -0.2733(2) 0.14838(14) -0.00416(15) 0.0527(9) Uani d . 1 . .
H H45 -0.2739 0.1640 -0.0433 0.063 Uiso calc R 1 . .
C C46 -0.3394(2) 0.14545(15) 0.01823(17) 0.0555(10) Uani d . 1 . .
H H46 -0.3856 0.1592 -0.0055 0.067 Uiso calc R 1 . .
C C47 -0.33912(17) 0.12266(15) 0.07501(15) 0.0479(8) Uani d . 1 . .
H H47 -0.3851 0.1205 0.0900 0.057 Uiso calc R 1 . .
C C48 -0.27131(15) 0.10290(13) 0.11028(13) 0.0364(7) Uani d . 1 . .
C C49 -0.32059(17) 0.07264(15) 0.20256(16) 0.0484(8) Uani d . 1 . .
C C50 -0.29353(17) 0.05719(15) 0.26818(15) 0.0465(8) Uani d . 1 . .
C C51 -0.20843(18) 0.0463(2) 0.28585(17) 0.0646(10) Uani d . 1 . .
H H51A -0.1931 0.0131 0.2611 0.097 Uiso calc R 1 . .
H H51B -0.1962 0.0341 0.3280 0.097 Uiso calc R 1 . .
H H51C -0.1812 0.0845 0.2798 0.097 Uiso calc R 1 . .
C C52 -0.3360(2) -0.00087(18) 0.2830(2) 0.0731(11) Uani d . 1 . .
H H52A -0.3908 0.0066 0.2731 0.110 Uiso calc R 1 . .
H H52B -0.3214 -0.0102 0.3257 0.110 Uiso calc R 1 . .
H H52C -0.3229 -0.0361 0.2596 0.110 Uiso calc R 1 . .
C C53 -0.3165(2) 0.11162(18) 0.30420(17) 0.0674(10) Uani d . 1 . .
H H53A -0.2882 0.1488 0.2967 0.101 Uiso calc R 1 . .
H H53B -0.3051 0.1015 0.3469 0.101 Uiso calc R 1 . .
H H53C -0.3710 0.1194 0.2921 0.101 Uiso calc R 1 . .
C C54 0.04742(14) -0.14673(11) 0.16275(12) 0.0264(6) Uani d . 1 . .
C C55 0.08766(15) -0.16758(12) 0.12005(12) 0.0311(6) Uani d . 1 . .
H H55 0.1117 -0.1380 0.0988 0.037 Uiso calc R 1 . .
C C56 0.09408(16) -0.22982(13) 0.10731(13) 0.0362(7) Uani d . 1 . .
H H56 0.1218 -0.2428 0.0777 0.043 Uiso calc R 1 . .
C C57 0.05944(15) -0.27283(12) 0.13851(13) 0.0360(7) Uani d . 1 . .
H H57 0.0642 -0.3159 0.1308 0.043 Uiso calc R 1 . .
C C58 0.01841(16) -0.25414(12) 0.18040(13) 0.0342(7) Uani d . 1 . .
H H58 -0.0057 -0.2842 0.2010 0.041 Uiso calc R 1 . .
C C59 0.01175(14) -0.19128(12) 0.19310(12) 0.0280(6) Uani d . 1 . .
C C60 -0.08233(19) -0.20026(15) 0.26013(15) 0.0465(8) Uani d D 1 A .
C C61 -0.1158(2) -0.16870(16) 0.30932(16) 0.0539(9) Uani d D 1 . .
C C62 -0.1268(3) -0.2177(2) 0.3550(2) 0.0813(9) Uani d PD 0.84 A 1
H H62A -0.0777 -0.2361 0.3722 0.122 Uiso calc PR 0.84 A 1
H H62B -0.1610 -0.2501 0.3354 0.122 Uiso calc PR 0.84 A 1
H H62C -0.1490 -0.1984 0.3868 0.122 Uiso calc PR 0.84 A 1
C C63 -0.0624(3) -0.1185(3) 0.3436(2) 0.0813(9) Uani d PD 0.84 A 1
H H63A -0.0826 -0.1048 0.3786 0.122 Uiso calc PR 0.84 A 1
H H63B -0.0593 -0.0830 0.3172 0.122 Uiso calc PR 0.84 A 1
H H63C -0.0117 -0.1362 0.3566 0.122 Uiso calc PR 0.84 A 1
C C64 -0.1933(3) -0.1425(3) 0.2813(2) 0.0813(9) Uani d PD 0.84 A 1
H H64A -0.2248 -0.1757 0.2602 0.122 Uiso calc PR 0.84 A 1
H H64B -0.1868 -0.1096 0.2529 0.122 Uiso calc PR 0.84 A 1
H H64C -0.2180 -0.1254 0.3127 0.122 Uiso calc PR 0.84 A 1
C C62A -0.0701(13) -0.1780(13) 0.3665(7) 0.0813(9) Uani d PD 0.16 A 2
H H62D -0.0323 -0.1447 0.3746 0.122 Uiso calc PR 0.16 A 2
H H62E -0.0444 -0.2182 0.3673 0.122 Uiso calc PR 0.16 A 2
H H62F -0.1022 -0.1774 0.3970 0.122 Uiso calc PR 0.16 A 2
C C63A -0.1457(16) -0.1036(9) 0.2853(11) 0.0813(9) Uani d PD 0.16 A 2
H H63D -0.1841 -0.0891 0.3077 0.122 Uiso calc PR 0.16 A 2
H H63E -0.1684 -0.1069 0.2429 0.122 Uiso calc PR 0.16 A 2
H H63F -0.1035 -0.0740 0.2904 0.122 Uiso calc PR 0.16 A 2
C C64A -0.1985(10) -0.2025(12) 0.2985(11) 0.0813(9) Uani d PD 0.16 A 2
H H64D -0.1918 -0.2476 0.2987 0.122 Uiso calc PR 0.16 A 2
H H64E -0.2280 -0.1894 0.2599 0.122 Uiso calc PR 0.16 A 2
H H64F -0.2256 -0.1906 0.3305 0.122 Uiso calc PR 0.16 A 2
C C65 0.08101(17) 0.25233(16) -0.01462(15) 0.0504(8) Uani d . 1 . .
H H65A 0.0482 0.2891 -0.0136 0.061 Uiso calc R 1 . .
H H65B 0.0489 0.2184 -0.0348 0.061 Uiso calc R 1 . .
C C66 0.14054(18) 0.26764(15) -0.05033(15) 0.0495(8) Uani d . 1 . .
H H66A 0.1170 0.2878 -0.0883 0.059 Uiso calc R 1 . .
H H66B 0.1777 0.2969 -0.0278 0.059 Uiso calc R 1 . .
C C67 0.23079(19) 0.22303(17) -0.10065(15) 0.0551(9) Uani d . 1 . .
H H67A 0.2700 0.2527 -0.0815 0.066 Uiso calc R 1 . .
H H67B 0.2044 0.2414 -0.1387 0.066 Uiso calc R 1 . .
C C68 0.26767(19) 0.16304(17) -0.11297(14) 0.0529(9) Uani d . 1 . .
H H68A 0.2285 0.1324 -0.1300 0.063 Uiso calc R 1 . .
H H68B 0.3014 0.1699 -0.1422 0.063 Uiso calc R 1 . .
C C69 0.35155(18) 0.08645(16) -0.06728(14) 0.0471(8) Uani d . 1 . .
H H69A 0.3747 0.0910 -0.1033 0.057 Uiso calc R 1 . .
H H69B 0.3173 0.0500 -0.0730 0.057 Uiso calc R 1 . .
C C70 0.41275(17) 0.07682(15) -0.01301(14) 0.0436(8) Uani d . 1 . .
H H70A 0.4443 0.0409 -0.0202 0.052 Uiso calc R 1 . .
H H70B 0.4459 0.1139 -0.0074 0.052 Uiso calc R 1 . .
C C71 0.35853(17) 0.00097(13) 0.04389(13) 0.0387(7) Uani d . 1 . .
H H71A 0.4034 -0.0254 0.0582 0.046 Uiso calc R 1 . .
H H71B 0.3360 -0.0128 0.0030 0.046 Uiso calc R 1 . .
C C72 0.30177(17) -0.00817(13) 0.08382(13) 0.0401(7) Uani d . 1 . .
H H72A 0.2940 -0.0531 0.0900 0.048 Uiso calc R 1 . .
H H72B 0.3203 0.0112 0.1232 0.048 Uiso calc R 1 . .
C C73 0.17263(18) 0.00352(15) 0.08625(15) 0.0482(8) Uani d . 1 . .
H H73A 0.1859 0.0159 0.1288 0.058 Uiso calc R 1 . .
H H73B 0.1649 -0.0420 0.0846 0.058 Uiso calc R 1 . .
C C74 0.10171(18) 0.03529(16) 0.05767(15) 0.0501(9) Uani d . 1 . .
H H74A 0.0910 0.0263 0.0143 0.060 Uiso calc R 1 . .
H H74B 0.0585 0.0200 0.0752 0.060 Uiso calc R 1 . .
C C75 0.04258(18) 0.13371(17) 0.04986(17) 0.0559(9) Uani d . 1 . .
H H75A 0.0013 0.1137 0.0665 0.067 Uiso calc R 1 . .
H H75B 0.0280 0.1341 0.0058 0.067 Uiso calc R 1 . .
C C76 0.05434(19) 0.19858(18) 0.07278(18) 0.0610(10) Uani d . 1 . .
H H76A 0.0055 0.2212 0.0635 0.073 Uiso calc R 1 . .
H H76B 0.0700 0.1973 0.1168 0.073 Uiso calc R 1 . .
C C77 0.13663(19) 0.28846(16) 0.08408(16) 0.0559(9) Uani d . 1 . .
H H77A 0.0917 0.3073 0.0967 0.067 Uiso calc R 1 . .
H H77B 0.1577 0.3194 0.0594 0.067 Uiso calc R 1 . .
C C78 0.19482(19) 0.27468(17) 0.13848(15) 0.0542(9) Uani d . 1 . .
H H78A 0.2044 0.3123 0.1638 0.065 Uiso calc R 1 . .
H H78B 0.1761 0.2415 0.1621 0.065 Uiso calc R 1 . .
C C79 0.32435(17) 0.25103(15) 0.16984(13) 0.0436(8) Uani d . 1 . .
H H79A 0.3122 0.2203 0.1990 0.052 Uiso calc R 1 . .
H H79B 0.3327 0.2918 0.1901 0.052 Uiso calc R 1 . .
C C80 0.39374(16) 0.23183(14) 0.14824(14) 0.0401(7) Uani d . 1 . .
H H80A 0.4032 0.2603 0.1163 0.048 Uiso calc R 1 . .
H H80B 0.4379 0.2338 0.1814 0.048 Uiso calc R 1 . .
C C81 0.45188(16) 0.14729(13) 0.10798(15) 0.0409(7) Uani d . 1 . .
H H81A 0.4961 0.1539 0.1404 0.049 Uiso calc R 1 . .
H H81B 0.4610 0.1697 0.0720 0.049 Uiso calc R 1 . .
C C82 0.44180(16) 0.07922(13) 0.09470(14) 0.0405(7) Uani d . 1 . .
H H82A 0.4907 0.0617 0.0883 0.049 Uiso calc R 1 . .
H H82B 0.4280 0.0581 0.1298 0.049 Uiso calc R 1 . .
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'
S S 0.1246 0.1234 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Fe N3 . . 151.92(8) ?
N1 Fe N4 . . 87.11(8) ?
N3 Fe N4 . . 86.61(8) ?
N1 Fe N2 . . 86.80(8) ?
N3 Fe N2 . . 85.43(8) ?
N4 Fe N2 . . 150.72(8) ?
N1 Fe S . . 100.78(6) ?
N3 Fe S . . 107.30(6) ?
N4 Fe S . . 103.24(6) ?
N2 Fe S . . 106.03(6) ?
O6 K O8 . . 129.28(7) ?
O6 K O7 . . 93.90(6) ?
O8 K O7 . . 60.52(6) ?
O6 K O10 . . 97.01(6) ?
O8 K O10 . . 128.20(6) ?
O7 K O10 . . 99.85(6) ?
O6 K O5 . . 59.85(6) ?
O8 K O5 . . 94.90(6) ?
O7 K O5 . . 121.20(6) ?
O10 K O5 . . 132.29(6) ?
O6 K O9 . . 123.99(7) ?
O8 K O9 . . 100.69(6) ?
O7 K O9 . . 136.96(6) ?
O10 K O9 . . 59.65(5) ?
O5 K O9 . . 97.23(6) ?
O6 K N9 . . 120.80(7) ?
O8 K N9 . . 59.74(7) ?
O7 K N9 . . 120.11(7) ?
O10 K N9 . . 119.64(6) ?
O5 K N9 . . 61.11(7) ?
O9 K N9 . . 60.27(6) ?
O6 K N10 . . 59.46(6) ?
O8 K N10 . . 120.43(6) ?
O7 K N10 . . 60.09(6) ?
O10 K N10 . . 59.92(6) ?
O5 K N10 . . 119.18(6) ?
O9 K N10 . . 119.30(6) ?
N9 K N10 . . 179.56(7) ?
C67 O5 C66 . . 111.9(2) ?
C67 O5 K . . 111.50(17) ?
C66 O5 K . . 112.12(17) ?
C68 O6 C69 . . 112.4(2) ?
C68 O6 K . . 118.13(18) ?
C69 O6 K . . 118.42(17) ?
C72 O7 C73 . . 111.1(2) ?
C72 O7 K . . 112.16(15) ?
C73 O7 K . . 112.26(17) ?
C75 O8 C74 . . 113.2(2) ?
C75 O8 K . . 119.38(18) ?
C74 O8 K . . 115.16(16) ?
C79 O9 C78 . . 112.2(2) ?
C79 O9 K . . 114.18(16) ?
C78 O9 K . . 114.18(18) ?
C80 O10 C81 . . 111.9(2) ?
C80 O10 K . . 114.30(15) ?
C81 O10 K . . 116.10(16) ?
C4 N1 C1 . . 106.5(2) ?
C4 N1 Fe . . 127.09(16) ?
C1 N1 Fe . . 124.55(16) ?
C6 N2 C9 . . 106.5(2) ?
C6 N2 Fe . . 126.43(16) ?
C9 N2 Fe . . 124.98(16) ?
C11 N3 C14 . . 105.9(2) ?
C11 N3 Fe . . 125.25(17) ?
C14 N3 Fe . . 126.77(16) ?
C19 N4 C16 . . 106.4(2) ?
C19 N4 Fe . . 124.68(16) ?
C16 N4 Fe . . 127.90(16) ?
C27 N5 C26 . . 128.4(2) ?
C27 N5 HN5 . . 115.8 ?
C26 N5 HN5 . . 115.8 ?
C38 N6 C37 . . 130.1(3) ?
C38 N6 HN6 . . 114.9 ?
C37 N6 HN6 . . 114.9 ?
C49 N7 C48 . . 130.7(2) ?
C49 N7 HN7 . . 114.6 ?
C48 N7 HN7 . . 114.6 ?
C60 N8 C59 . . 127.6(2) ?
C60 N8 HN8 . . 116.2 ?
C59 N8 HN8 . . 116.2 ?
C65 N9 C77 . . 109.9(3) ?
C65 N9 C76 . . 110.3(3) ?
C77 N9 C76 . . 109.8(3) ?
C65 N9 K . . 107.88(18) ?
C77 N9 K . . 109.75(18) ?
C76 N9 K . . 109.17(19) ?
C70 N10 C71 . . 109.9(2) ?
C70 N10 C82 . . 110.5(2) ?
C71 N10 C82 . . 109.3(2) ?
C70 N10 K . . 109.76(16) ?
C71 N10 K . . 108.41(16) ?
C82 N10 K . . 108.92(16) ?
N1 C1 C20 . . 125.1(2) ?
N1 C1 C2 . . 109.4(2) ?
C20 C1 C2 . . 125.3(2) ?
C3 C2 C1 . . 107.4(2) ?
C3 C2 H2 . . 126.3 ?
C1 C2 H2 . . 126.3 ?
C2 C3 C4 . . 106.8(2) ?
C2 C3 H3 . . 126.6 ?
C4 C3 H3 . . 126.6 ?
N1 C4 C5 . . 125.1(2) ?
N1 C4 C3 . . 109.9(2) ?
C5 C4 C3 . . 125.1(2) ?
C6 C5 C4 . . 125.8(2) ?
C6 C5 C21 . . 117.1(2) ?
C4 C5 C21 . . 117.1(2) ?
N2 C6 C5 . . 125.5(2) ?
N2 C6 C7 . . 109.6(2) ?
C5 C6 C7 . . 124.8(2) ?
C8 C7 C6 . . 107.1(2) ?
C8 C7 H7 . . 126.4 ?
C6 C7 H7 . . 126.4 ?
C7 C8 C9 . . 107.1(2) ?
C7 C8 H8 . . 126.5 ?
C9 C8 H8 . . 126.5 ?
N2 C9 C10 . . 124.9(2) ?
N2 C9 C8 . . 109.7(2) ?
C10 C9 C8 . . 125.3(2) ?
C9 C10 C11 . . 125.5(2) ?
C9 C10 C32 . . 117.8(2) ?
C11 C10 C32 . . 116.8(2) ?
N3 C11 C10 . . 124.9(2) ?
N3 C11 C12 . . 110.2(2) ?
C10 C11 C12 . . 124.8(2) ?
C13 C12 C11 . . 107.1(2) ?
C13 C12 H12 . . 126.5 ?
C11 C12 H12 . . 126.5 ?
C12 C13 C14 . . 107.2(2) ?
C12 C13 H13 . . 126.4 ?
C14 C13 H13 . . 126.4 ?
N3 C14 C15 . . 125.4(2) ?
N3 C14 C13 . . 109.6(2) ?
C15 C14 C13 . . 125.0(2) ?
C16 C15 C14 . . 125.8(2) ?
C16 C15 C43 . . 120.1(2) ?
C14 C15 C43 . . 114.1(2) ?
N4 C16 C15 . . 124.9(2) ?
N4 C16 C17 . . 109.7(2) ?
C15 C16 C17 . . 125.4(2) ?
C18 C17 C16 . . 107.1(2) ?
C18 C17 H17 . . 126.5 ?
C16 C17 H17 . . 126.5 ?
C17 C18 C19 . . 107.0(2) ?
C17 C18 H18 . . 126.5 ?
C19 C18 H18 . . 126.5 ?
N4 C19 C20 . . 125.0(2) ?
N4 C19 C18 . . 109.8(2) ?
C20 C19 C18 . . 125.0(2) ?
C1 C20 C19 . . 125.9(2) ?
C1 C20 C54 . . 115.7(2) ?
C19 C20 C54 . . 118.2(2) ?
C22 C21 C26 . . 118.8(2) ?
C22 C21 C5 . . 120.8(2) ?
C26 C21 C5 . . 120.4(2) ?
C23 C22 C21 . . 121.2(3) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C24 . . 119.3(3) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C25 C24 C23 . . 120.6(3) ?
C25 C24 H24 . . 119.7 ?
C23 C24 H24 . . 119.7 ?
C24 C25 C26 . . 120.2(3) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 119.8(3) ?
C25 C26 N5 . . 122.6(2) ?
C21 C26 N5 . . 117.5(2) ?
O1 C27 N5 . . 121.7(3) ?
O1 C27 C28 . . 122.3(3) ?
N5 C27 C28 . . 116.0(3) ?
C30 C28 C29 . . 109.2(3) ?
C30 C28 C31 . . 108.8(3) ?
C29 C28 C31 . . 109.8(3) ?
C30 C28 C27 . . 113.9(3) ?
C29 C28 C27 . . 108.2(3) ?
C31 C28 C27 . . 106.8(3) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28 C31 H31A . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C28 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C33 C32 C37 . . 119.0(3) ?
C33 C32 C10 . . 121.2(3) ?
C37 C32 C10 . . 119.7(3) ?
C32 C33 C34 . . 121.2(3) ?
C32 C33 H33 . . 119.4 ?
C34 C33 H33 . . 119.4 ?
C35 C34 C33 . . 119.0(3) ?
C35 C34 H34 . . 120.5 ?
C33 C34 H34 . . 120.5 ?
C34 C35 C36 . . 121.3(3) ?
C34 C35 H35 . . 119.4 ?
C36 C35 H35 . . 119.4 ?
C35 C36 C37 . . 119.7(3) ?
C35 C36 H36 . . 120.2 ?
C37 C36 H36 . . 120.2 ?
C36 C37 C32 . . 119.8(3) ?
C36 C37 N6 . . 123.3(3) ?
C32 C37 N6 . . 116.9(2) ?
O2 C38 N6 . . 121.3(3) ?
O2 C38 C39 . . 123.0(3) ?
N6 C38 C39 . . 115.6(3) ?
C38 C39 C42 . . 111.1(3) ?
C38 C39 C40 . . 107.9(3) ?
C42 C39 C40 . . 109.0(3) ?
C38 C39 C41 . . 109.4(3) ?
C42 C39 C41 . . 109.8(3) ?
C40 C39 C41 . . 109.6(3) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C39 C41 H41A . . 109.5 ?
C39 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C39 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C39 C42 H42A . . 109.5 ?
C39 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C39 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C44 C43 C48 . . 119.3(3) ?
C44 C43 C15 . . 119.6(3) ?
C48 C43 C15 . . 120.7(3) ?
C43 C44 C45 . . 120.8(3) ?
C43 C44 H44 . . 119.6 ?
C45 C44 H44 . . 119.6 ?
C46 C45 C44 . . 119.8(3) ?
C46 C45 H45 . . 120.1 ?
C44 C45 H45 . . 120.1 ?
C45 C46 C47 . . 120.6(3) ?
C45 C46 H46 . . 119.7 ?
C47 C46 H46 . . 119.7 ?
C46 C47 C48 . . 119.9(3) ?
C46 C47 H47 . . 120.0 ?
C48 C47 H47 . . 120.0 ?
C47 C48 C43 . . 119.7(3) ?
C47 C48 N7 . . 123.2(3) ?
C43 C48 N7 . . 117.1(2) ?
O3 C49 N7 . . 122.4(3) ?
O3 C49 C50 . . 121.0(3) ?
N7 C49 C50 . . 116.6(3) ?
C49 C50 C51 . . 114.6(3) ?
C49 C50 C53 . . 106.9(3) ?
C51 C50 C53 . . 109.4(3) ?
C49 C50 C52 . . 108.2(3) ?
C51 C50 C52 . . 109.3(3) ?
C53 C50 C52 . . 108.2(3) ?
C50 C51 H51A . . 109.5 ?
C50 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C50 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C50 C52 H52A . . 109.5 ?
C50 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C50 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C50 C53 H53A . . 109.5 ?
C50 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C50 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C55 C54 C59 . . 117.8(2) ?
C55 C54 C20 . . 119.7(2) ?
C59 C54 C20 . . 122.4(2) ?
C56 C55 C54 . . 122.4(3) ?
C56 C55 H55 . . 118.8 ?
C54 C55 H55 . . 118.8 ?
C55 C56 C57 . . 118.7(3) ?
C55 C56 H56 . . 120.7 ?
C57 C56 H56 . . 120.7 ?
C58 C57 C56 . . 120.8(3) ?
C58 C57 H57 . . 119.6 ?
C56 C57 H57 . . 119.6 ?
C57 C58 C59 . . 120.5(3) ?
C57 C58 H58 . . 119.7 ?
C59 C58 H58 . . 119.7 ?
C58 C59 C54 . . 119.8(3) ?
C58 C59 N8 . . 121.9(2) ?
C54 C59 N8 . . 118.2(2) ?
O4 C60 N8 . . 121.4(3) ?
O4 C60 C61 . . 120.4(3) ?
N8 C60 C61 . . 118.3(3) ?
C62A C61 C62 . . 53.2(11) ?
C62A C61 C60 . . 111.9(10) ?
C62 C61 C60 . . 108.2(3) ?
C62A C61 C64 . . 139.7(10) ?
C62 C61 C64 . . 108.6(4) ?
C60 C61 C64 . . 108.0(3) ?
C62A C61 C63 . . 55.9(12) ?
C62 C61 C63 . . 106.5(4) ?
C60 C61 C63 . . 112.9(3) ?
C64 C61 C63 . . 112.5(4) ?
C62A C61 C63A . . 123.4(15) ?
C62 C61 C63A . . 141.4(9) ?
C60 C61 C63A . . 107.4(9) ?
C64 C61 C63A . . 45.2(10) ?
C63 C61 C63A . . 72.1(11) ?
C62A C61 C64A . . 115.5(14) ?
C62 C61 C64A . . 64.1(9) ?
C60 C61 C64A . . 99.3(9) ?
C64 C61 C64A . . 50.8(9) ?
C63 C61 C64A . . 147.6(9) ?
C63A C61 C64A . . 95.9(13) ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
C61 C63 H63A . . 109.5 ?
C61 C63 H63B . . 109.5 ?
C61 C63 H63C . . 109.5 ?
C61 C64 H64A . . 109.5 ?
C61 C64 H64B . . 109.5 ?
C61 C64 H64C . . 109.5 ?
C61 C62A H62D . . 109.5 ?
C61 C62A H62E . . 109.5 ?
H62D C62A H62E . . 109.5 ?
C61 C62A H62F . . 109.5 ?
H62D C62A H62F . . 109.5 ?
H62E C62A H62F . . 109.5 ?
C61 C63A H63D . . 109.5 ?
C61 C63A H63E . . 109.5 ?
H63D C63A H63E . . 109.5 ?
C61 C63A H63F . . 109.5 ?
H63D C63A H63F . . 109.5 ?
H63E C63A H63F . . 109.5 ?
C61 C64A H64D . . 109.5 ?
C61 C64A H64E . . 109.5 ?
H64D C64A H64E . . 109.5 ?
C61 C64A H64F . . 109.5 ?
H64D C64A H64F . . 109.5 ?
H64E C64A H64F . . 109.5 ?
N9 C65 C66 . . 113.5(3) ?
N9 C65 H65A . . 108.9 ?
C66 C65 H65A . . 108.9 ?
N9 C65 H65B . . 108.9 ?
C66 C65 H65B . . 108.9 ?
H65A C65 H65B . . 107.7 ?
O5 C66 C65 . . 109.3(3) ?
O5 C66 H66A . . 109.8 ?
C65 C66 H66A . . 109.8 ?
O5 C66 H66B . . 109.8 ?
C65 C66 H66B . . 109.8 ?
H66A C66 H66B . . 108.3 ?
O5 C67 C68 . . 109.9(3) ?
O5 C67 H67A . . 109.7 ?
C68 C67 H67A . . 109.7 ?
O5 C67 H67B . . 109.7 ?
C68 C67 H67B . . 109.7 ?
H67A C67 H67B . . 108.2 ?
O6 C68 C67 . . 108.6(3) ?
O6 C68 H68A . . 110.0 ?
C67 C68 H68A . . 110.0 ?
O6 C68 H68B . . 110.0 ?
C67 C68 H68B . . 110.0 ?
H68A C68 H68B . . 108.4 ?
O6 C69 C70 . . 109.1(3) ?
O6 C69 H69A . . 109.9 ?
C70 C69 H69A . . 109.9 ?
O6 C69 H69B . . 109.9 ?
C70 C69 H69B . . 109.9 ?
H69A C69 H69B . . 108.3 ?
N10 C70 C69 . . 113.4(2) ?
N10 C70 H70A . . 108.9 ?
C69 C70 H70A . . 108.9 ?
N10 C70 H70B . . 108.9 ?
C69 C70 H70B . . 108.9 ?
H70A C70 H70B . . 107.7 ?
N10 C71 C72 . . 112.8(2) ?
N10 C71 H71A . . 109.0 ?
C72 C71 H71A . . 109.0 ?
N10 C71 H71B . . 109.0 ?
C72 C71 H71B . . 109.0 ?
H71A C71 H71B . . 107.8 ?
O7 C72 C71 . . 108.2(2) ?
O7 C72 H72A . . 110.1 ?
C71 C72 H72A . . 110.1 ?
O7 C72 H72B . . 110.1 ?
C71 C72 H72B . . 110.1 ?
H72A C72 H72B . . 108.4 ?
O7 C73 C74 . . 109.8(2) ?
O7 C73 H73A . . 109.7 ?
C74 C73 H73A . . 109.7 ?
O7 C73 H73B . . 109.7 ?
C74 C73 H73B . . 109.7 ?
H73A C73 H73B . . 108.2 ?
O8 C74 C73 . . 108.9(3) ?
O8 C74 H74A . . 109.9 ?
C73 C74 H74A . . 109.9 ?
O8 C74 H74B . . 109.9 ?
C73 C74 H74B . . 109.9 ?
H74A C74 H74B . . 108.3 ?
O8 C75 C76 . . 108.8(3) ?
O8 C75 H75A . . 109.9 ?
C76 C75 H75A . . 109.9 ?
O8 C75 H75B . . 109.9 ?
C76 C75 H75B . . 109.9 ?
H75A C75 H75B . . 108.3 ?
N9 C76 C75 . . 113.5(3) ?
N9 C76 H76A . . 108.9 ?
C75 C76 H76A . . 108.9 ?
N9 C76 H76B . . 108.9 ?
C75 C76 H76B . . 108.9 ?
H76A C76 H76B . . 107.7 ?
N9 C77 C78 . . 113.7(3) ?
N9 C77 H77A . . 108.8 ?
C78 C77 H77A . . 108.8 ?
N9 C77 H77B . . 108.8 ?
C78 C77 H77B . . 108.8 ?
H77A C77 H77B . . 107.7 ?
O9 C78 C77 . . 109.3(3) ?
O9 C78 H78A . . 109.8 ?
C77 C78 H78A . . 109.8 ?
O9 C78 H78B . . 109.8 ?
C77 C78 H78B . . 109.8 ?
H78A C78 H78B . . 108.3 ?
O9 C79 C80 . . 109.4(2) ?
O9 C79 H79A . . 109.8 ?
C80 C79 H79A . . 109.8 ?
O9 C79 H79B . . 109.8 ?
C80 C79 H79B . . 109.8 ?
H79A C79 H79B . . 108.2 ?
O10 C80 C79 . . 109.3(2) ?
O10 C80 H80A . . 109.8 ?
C79 C80 H80A . . 109.8 ?
O10 C80 H80B . . 109.8 ?
C79 C80 H80B . . 109.8 ?
H80A C80 H80B . . 108.3 ?
O10 C81 C82 . . 108.5(2) ?
O10 C81 H81A . . 110.0 ?
C82 C81 H81A . . 110.0 ?
O10 C81 H81B . . 110.0 ?
C82 C81 H81B . . 110.0 ?
H81A C81 H81B . . 108.4 ?
N10 C82 C81 . . 113.3(2) ?
N10 C82 H82A . . 108.9 ?
C81 C82 H82A . . 108.9 ?
N10 C82 H82B . . 108.9 ?
C81 C82 H82B . . 108.9 ?
H82A C82 H82B . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe N1 . 2.087(2) ?
Fe N3 . 2.099(2) ?
Fe N4 . 2.104(2) ?
Fe N2 . 2.115(2) ?
Fe S . 2.3123(8) ?
K O6 . 2.797(2) ?
K O8 . 2.799(2) ?
K O7 . 2.831(2) ?
K O10 . 2.8402(19) ?
K O5 . 2.846(2) ?
K O9 . 2.848(2) ?
K N9 . 3.018(3) ?
K N10 . 3.052(2) ?
O1 C27 . 1.212(4) ?
O2 C38 . 1.213(4) ?
O3 C49 . 1.221(4) ?
O4 C60 . 1.212(4) ?
O5 C67 . 1.419(4) ?
O5 C66 . 1.421(4) ?
O6 C68 . 1.405(4) ?
O6 C69 . 1.414(4) ?
O7 C72 . 1.417(3) ?
O7 C73 . 1.421(3) ?
O8 C75 . 1.410(4) ?
O8 C74 . 1.419(4) ?
O9 C79 . 1.418(3) ?
O9 C78 . 1.422(4) ?
O10 C80 . 1.420(3) ?
O10 C81 . 1.433(3) ?
N1 C4 . 1.372(3) ?
N1 C1 . 1.376(3) ?
N2 C6 . 1.365(3) ?
N2 C9 . 1.376(3) ?
N3 C11 . 1.372(3) ?
N3 C14 . 1.376(3) ?
N4 C19 . 1.371(3) ?
N4 C16 . 1.372(3) ?
N5 C27 . 1.357(4) ?
N5 C26 . 1.411(3) ?
N5 HN5 . 0.8800 ?
N6 C38 . 1.353(4) ?
N6 C37 . 1.414(4) ?
N6 HN6 . 0.8800 ?
N7 C49 . 1.361(4) ?
N7 C48 . 1.401(4) ?
N7 HN7 . 0.8800 ?
N8 C60 . 1.347(4) ?
N8 C59 . 1.419(3) ?
N8 HN8 . 0.8800 ?
N9 C65 . 1.473(4) ?
N9 C77 . 1.474(4) ?
N9 C76 . 1.482(4) ?
N10 C70 . 1.461(4) ?
N10 C71 . 1.470(4) ?
N10 C82 . 1.475(4) ?
C1 C20 . 1.402(4) ?
C1 C2 . 1.444(4) ?
C2 C3 . 1.352(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.445(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.402(4) ?
C5 C6 . 1.401(4) ?
C5 C21 . 1.503(4) ?
C6 C7 . 1.448(4) ?
C7 C8 . 1.346(4) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.438(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.399(4) ?
C10 C11 . 1.403(4) ?
C10 C32 . 1.503(4) ?
C11 C12 . 1.435(4) ?
C12 C13 . 1.347(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.442(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.407(4) ?
C15 C16 . 1.397(4) ?
C15 C43 . 1.508(4) ?
C16 C17 . 1.441(4) ?
C17 C18 . 1.353(4) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.440(4) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.410(4) ?
C20 C54 . 1.500(3) ?
C21 C22 . 1.388(4) ?
C21 C26 . 1.401(4) ?
C22 C23 . 1.381(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.387(4) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.375(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.390(4) ?
C25 H25 . 0.9500 ?
C27 C28 . 1.530(4) ?
C28 C30 . 1.514(5) ?
C28 C29 . 1.514(5) ?
C28 C31 . 1.525(5) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C33 . 1.379(4) ?
C32 C37 . 1.404(4) ?
C33 C34 . 1.394(4) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.369(5) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.383(5) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.389(4) ?
C36 H36 . 0.9500 ?
C38 C39 . 1.508(5) ?
C39 C42 . 1.526(4) ?
C39 C40 . 1.537(5) ?
C39 C41 . 1.542(5) ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 0.9800 ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 C44 . 1.383(4) ?
C43 C48 . 1.400(4) ?
C44 C45 . 1.387(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.375(5) ?
C45 H45 . 0.9500 ?
C46 C47 . 1.382(5) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.395(4) ?
C47 H47 . 0.9500 ?
C49 C50 . 1.520(5) ?
C50 C51 . 1.523(4) ?
C50 C53 . 1.530(5) ?
C50 C52 . 1.533(5) ?
C51 H51A . 0.9800 ?
C51 H51B . 0.9800 ?
C51 H51C . 0.9800 ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C54 C55 . 1.388(4) ?
C54 C59 . 1.403(4) ?
C55 C56 . 1.381(4) ?
C55 H55 . 0.9500 ?
C56 C57 . 1.382(4) ?
C56 H56 . 0.9500 ?
C57 C58 . 1.368(4) ?
C57 H57 . 0.9500 ?
C58 C59 . 1.394(4) ?
C58 H58 . 0.9500 ?
C60 C61 . 1.524(5) ?
C61 C62A . 1.418(15) ?
C61 C62 . 1.520(6) ?
C61 C64 . 1.527(6) ?
C61 C63 . 1.555(6) ?
C61 C63A . 1.563(15) ?
C61 C64A . 1.630(16) ?
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 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
C62A H62D . 0.9800 ?
C62A H62E . 0.9800 ?
C62A H62F . 0.9800 ?
C63A H63D . 0.9800 ?
C63A H63E . 0.9800 ?
C63A H63F . 0.9800 ?
C64A H64D . 0.9800 ?
C64A H64E . 0.9800 ?
C64A H64F . 0.9800 ?
C65 C66 . 1.493(5) ?
C65 H65A . 0.9900 ?
C65 H65B . 0.9900 ?
C66 H66A . 0.9900 ?
C66 H66B . 0.9900 ?
C67 C68 . 1.501(5) ?
C67 H67A . 0.9900 ?
C67 H67B . 0.9900 ?
C68 H68A . 0.9900 ?
C68 H68B . 0.9900 ?
C69 C70 . 1.508(4) ?
C69 H69A . 0.9900 ?
C69 H69B . 0.9900 ?
C70 H70A . 0.9900 ?
C70 H70B . 0.9900 ?
C71 C72 . 1.497(4) ?
C71 H71A . 0.9900 ?
C71 H71B . 0.9900 ?
C72 H72A . 0.9900 ?
C72 H72B . 0.9900 ?
C73 C74 . 1.485(5) ?
C73 H73A . 0.9900 ?
C73 H73B . 0.9900 ?
C74 H74A . 0.9900 ?
C74 H74B . 0.9900 ?
C75 C76 . 1.493(5) ?
C75 H75A . 0.9900 ?
C75 H75B . 0.9900 ?
C76 H76A . 0.9900 ?
C76 H76B . 0.9900 ?
C77 C78 . 1.495(5) ?
C77 H77A . 0.9900 ?
C77 H77B . 0.9900 ?
C78 H78A . 0.9900 ?
C78 H78B . 0.9900 ?
C79 C80 . 1.479(4) ?
C79 H79A . 0.9900 ?
C79 H79B . 0.9900 ?
C80 H80A . 0.9900 ?
C80 H80B . 0.9900 ?
C81 C82 . 1.501(4) ?
C81 H81A . 0.9900 ?
C81 H81B . 0.9900 ?
C82 H82A . 0.9900 ?
C82 H82B . 0.9900 ?
