#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/12/4341258.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_4341258
loop_
_publ_author_name
'Stewart, Christopher D.'
'Arman, Hadi'
'Bawazir, Huda'
'Musie, Ghezai T.'
_publ_section_title
;
 Synthesis, Characterization, and Spectroscopic Investigation of New
 Iron(III) and Copper(II) Complexes of a Carboxylate Rich Ligand and Their
 Interaction with Carbohydrates in Aqueous Solution.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10974
_journal_page_last               10988
_journal_paper_doi               10.1021/ic501351a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C127 H106 Fe8 K11 N8 O72, 16(O0.50), 1.4(O)'
_chemical_formula_sum            'C127 H106 Fe8 K11 N8 O88.4'
_chemical_formula_weight         4035.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.884(7)
_cell_angle_beta                 103.814(7)
_cell_angle_gamma                96.178(7)
_cell_formula_units_Z            1
_cell_length_a                   11.4695(5)
_cell_length_b                   16.8686(8)
_cell_length_c                   22.9044(16)
_cell_measurement_reflns_used    24262
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     4240.4(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26293
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.380
_refine_diff_density_min         -3.255
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         15663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+35.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                12918
_reflns_number_total             15663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501351a_si_002.cif
_cod_data_source_block           cd1075b
_cod_depositor_comments
'Adding full bibliography for 4341258--4341259.cif.'
_cod_original_formula_sum        'C127 H106 Fe8 K11 N8 O88.40'
_cod_database_code               4341258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.33028(6) 0.88598(4) 0.20936(3) 0.01301(15) Uani 1 1 d . . .
Fe2 Fe -0.36839(6) 1.17769(4) 0.27041(3) 0.01399(15) Uani 1 1 d . . .
Fe3 Fe -0.50595(6) 0.97634(4) 0.29364(3) 0.01372(15) Uani 1 1 d . . .
Fe4 Fe -0.19962(6) 1.08944(4) 0.18625(3) 0.01458(16) Uani 1 1 d . . .
K3 K -0.66961(11) 0.63001(7) 0.02040(5) 0.0249(3) Uani 1 1 d . . .
K1 K -0.14718(11) 1.03257(7) 0.36013(5) 0.0241(3) Uani 1 1 d . . .
K7 K -0.68942(11) 0.86249(8) 0.11011(6) 0.0275(3) Uani 1 1 d . . .
K4 K -0.46222(11) 1.19912(10) 0.07430(7) 0.0379(3) Uani 1 1 d . . .
K5 K -0.5407(2) 1.03516(17) -0.04435(12) 0.1002(9) Uani 1 1 d . . .
O14 O -0.4971(3) 1.09703(19) 0.28910(15) 0.0148(7) Uani 1 1 d . . .
O1 O -0.2014(3) 0.8856(2) 0.28473(16) 0.0193(7) Uani 1 1 d . . .
O22 O -0.4417(3) 0.7976(2) 0.23206(15) 0.0167(7) Uani 1 1 d . . .
O5 O -0.2240(3) 0.9667(2) 0.17846(15) 0.0158(7) Uani 1 1 d . . .
O8 O -0.0681(3) 1.0924(2) 0.26213(16) 0.0208(8) Uani 1 1 d . . .
O3 O -0.4435(3) 0.8552(2) 0.12583(15) 0.0185(7) Uani 1 1 d . . .
O16 O -0.6657(3) 0.9468(2) 0.22791(16) 0.0191(7) Uani 1 1 d . . .
O23 O -0.5246(3) 0.8569(2) 0.30166(16) 0.0194(8) Uani 1 1 d . . .
O18 O -0.3844(3) 0.9981(2) 0.37227(16) 0.0210(8) Uani 1 1 d . . .
O11 O -0.2608(3) 1.1717(2) 0.35111(16) 0.0218(8) Uani 1 1 d . . .
O6 O -0.7215(4) 0.8983(3) -0.00445(17) 0.0310(9) Uani 1 1 d . . .
O12 O -0.4853(3) 1.2196(2) 0.20002(15) 0.0182(7) Uani 1 1 d . A .
O21 O -0.3299(3) 1.0978(2) 0.21985(16) 0.0191(8) Uani 1 1 d . . .
O26 O -0.1637(3) 1.2110(2) 0.18644(16) 0.0186(7) Uani 1 1 d . . .
O20 O -0.4100(3) 0.9671(2) 0.23811(16) 0.0190(7) Uani 1 1 d . . .
O27 O -0.2465(3) 1.2666(2) 0.25735(16) 0.0201(8) Uani 1 1 d . . .
O7 O -0.2916(3) 1.0895(2) 0.09849(16) 0.0187(7) Uani 1 1 d . . .
O13 O -0.5369(3) 1.3355(2) 0.17036(17) 0.0243(8) Uani 1 1 d . A .
O4 O -0.5022(4) 0.7665(2) 0.04317(17) 0.0296(9) Uani 1 1 d . . .
O24 O -0.6689(3) 0.7143(2) 0.14234(16) 0.0215(8) Uani 1 1 d . A .
O9 O 0.0630(4) 1.1473(3) 0.34689(18) 0.0325(10) Uani 1 1 d . . .
O25 O -0.5532(4) 0.6174(2) 0.13715(17) 0.0267(9) Uani 1 1 d . A .
O31 O -0.4482(4) 0.5912(2) -0.01175(18) 0.0292(9) Uani 1 1 d . . .
N3 N -0.4608(4) 1.2648(2) 0.31582(18) 0.0167(9) Uani 1 1 d . A .
O33 O 0.1062(4) 0.7244(3) 0.1546(2) 0.0415(11) Uani 1 1 d . . .
N1 N -0.2386(4) 0.7988(2) 0.16513(19) 0.0167(9) Uani 1 1 d . A .
O28 O -0.7331(3) 0.7066(2) -0.08228(19) 0.0307(9) Uani 1 1 d . . .
O19 O -0.2497(4) 0.9862(3) 0.45647(18) 0.0336(10) Uani 1 1 d . . .
O32 O -0.9189(4) 0.7890(3) 0.04036(19) 0.0373(10) Uani 1 1 d . A .
O30 O -0.7133(4) 0.4890(3) -0.06313(18) 0.0313(9) Uani 1 1 d . . .
N4 N -0.6455(4) 1.0003(3) 0.34223(19) 0.0171(9) Uani 1 1 d . . .
O10 O -0.1148(4) 1.1838(3) 0.43533(18) 0.0340(10) Uani 1 1 d . . .
C53 C -0.5072(4) 0.7961(3) 0.2692(2) 0.0151(10) Uani 1 1 d . . .
C47 C -0.5641(4) 0.7159(3) 0.2776(2) 0.0175(10) Uani 1 1 d . . .
C12 C -0.1263(4) 0.9323(3) 0.1608(2) 0.0163(10) Uani 1 1 d . A .
H12A H -0.0586 0.9325 0.1962 0.020 Uiso 1 1 calc R . .
C1 C -0.2053(5) 0.7115(3) 0.2493(2) 0.0206(11) Uani 1 1 d . . .
C55 C -0.1314(4) 1.3526(3) 0.2109(2) 0.0181(10) Uani 1 1 d . . .
O17 O -0.8529(3) 0.8833(2) 0.21143(19) 0.0283(9) Uani 1 1 d . . .
C35 C -0.5554(4) 1.1344(3) 0.3310(2) 0.0161(10) Uani 1 1 d . A .
H35A H -0.5026 1.1397 0.3721 0.019 Uiso 1 1 calc R . .
N2 N -0.0621(4) 1.0678(3) 0.13556(19) 0.0170(9) Uani 1 1 d . . .
C54 C -0.6072(4) 0.6625(3) 0.1652(2) 0.0190(11) Uani 1 1 d . . .
C56 C -0.0948(5) 1.4080(3) 0.2624(3) 0.0238(12) Uani 1 1 d . . .
H56A H -0.1138 1.3958 0.2980 0.029 Uiso 1 1 calc R . .
C52 C -0.5690(5) 0.7040(3) 0.3363(2) 0.0238(12) Uani 1 1 d . A .
H52A H -0.5461 0.7470 0.3674 0.029 Uiso 1 1 calc R . .
C46 C -0.3533(5) 0.9695(3) 0.4231(2) 0.0240(12) Uani 1 1 d . . .
C19 C 0.1907(5) 1.3103(3) 0.1977(3) 0.0271(13) Uani 1 1 d . . .
H19A H 0.2256 1.3477 0.1776 0.033 Uiso 1 1 calc R . .
O29 O -0.9127(4) 0.6915(3) -0.0619(2) 0.0383(11) Uani 1 1 d . . .
C33 C -0.5038(4) 1.2920(3) 0.2100(2) 0.0196(11) Uani 1 1 d . A .
C38 C -0.7598(5) 0.9211(3) 0.2450(3) 0.0210(11) Uani 1 1 d . . .
C23 C 0.0228(5) 1.1431(3) 0.2915(2) 0.0204(11) Uani 1 1 d . . .
C61 C -0.1865(4) 1.2704(3) 0.2177(2) 0.0174(10) Uani 1 1 d . . .
C17 C 0.1004(4) 1.1744(3) 0.2001(2) 0.0205(11) Uani 1 1 d . . .
C60 C -0.1063(4) 1.3713(3) 0.1565(2) 0.0204(11) Uani 1 1 d . . .
C36 C -0.6725(4) 1.0816(3) 0.3278(2) 0.0176(10) Uani 1 1 d . . .
H36A H -0.7129 1.1054 0.3566 0.021 Uiso 1 1 calc R . .
H36B H -0.7260 1.0771 0.2875 0.021 Uiso 1 1 calc R . .
O2 O -0.1384(5) 0.8612(3) 0.37897(19) 0.0481(13) Uani 1 1 d . . .
C13 C -0.0854(5) 0.9798(3) 0.1147(2) 0.0190(11) Uani 1 1 d . . .
H13A H -0.0119 0.9619 0.1074 0.023 Uiso 1 1 calc R . .
H13B H -0.1473 0.9692 0.0766 0.023 Uiso 1 1 calc R . .
C62 C -0.8428(5) 0.6813(3) -0.0959(3) 0.0245(12) Uani 1 1 d . . .
C15 C -0.7691(5) 0.8992(3) -0.0582(2) 0.0218(11) Uani 1 1 d . . .
C10 C -0.4358(5) 0.7893(3) 0.0936(2) 0.0209(11) Uani 1 1 d . . .
C22 C 0.0832(5) 1.1992(3) 0.2575(2) 0.0206(11) Uani 1 1 d . . .
C32 C -0.4796(5) 1.3288(3) 0.2760(2) 0.0195(11) Uani 1 1 d . . .
H32A H -0.4082 1.3690 0.2863 0.023 Uiso 1 1 calc R A .
H32B H -0.5479 1.3550 0.2819 0.023 Uiso 1 1 calc R . .
C34 C -0.5783(5) 1.2176(3) 0.3146(2) 0.0180(10) Uani 1 1 d . . .
H34A H -0.6327 1.2128 0.2744 0.022 Uiso 1 1 calc R A .
H34B H -0.6157 1.2445 0.3434 0.022 Uiso 1 1 calc R . .
C48 C -0.6021(5) 0.6522(3) 0.2304(2) 0.0208(11) Uani 1 1 d . A .
C16 C 0.0676(4) 1.0891(3) 0.1698(2) 0.0197(11) Uani 1 1 d . . .
H16A H 0.1182 1.0798 0.1421 0.024 Uiso 1 1 calc R . .
H16B H 0.0855 1.0535 0.2005 0.024 Uiso 1 1 calc R . .
C59 C -0.0403(5) 1.4451(3) 0.1563(3) 0.0268(12) Uani 1 1 d . . .
H59A H -0.0216 1.4577 0.1207 0.032 Uiso 1 1 calc R . .
C45 C -0.4456(5) 0.9149(3) 0.4418(2) 0.0242(12) Uani 1 1 d . . .
C31 C -0.4020(5) 1.3004(3) 0.3800(2) 0.0231(11) Uani 1 1 d . . .
H31A H -0.3997 1.2575 0.4052 0.028 Uiso 1 1 calc R A .
H31B H -0.4526 1.3375 0.3929 0.028 Uiso 1 1 calc R . .
C6 C -0.2170(5) 0.7486(3) 0.3048(2) 0.0220(11) Uani 1 1 d . . .
C39 C -0.6124(5) 1.0027(3) 0.4095(2) 0.0219(11) Uani 1 1 d . . .
H39A H -0.6832 1.0120 0.4241 0.026 Uiso 1 1 calc R . .
H39B H -0.5505 1.0484 0.4268 0.026 Uiso 1 1 calc R . .
C9 C -0.3364(5) 0.7425(3) 0.1227(2) 0.0197(11) Uani 1 1 d . . .
H9A H -0.3688 0.7025 0.1443 0.024 Uiso 1 1 calc R A .
H9B H -0.3050 0.7150 0.0917 0.024 Uiso 1 1 calc R . .
C11 C -0.1718(4) 0.8474(3) 0.1297(2) 0.0181(10) Uani 1 1 d . . .
H11A H -0.2249 0.8493 0.0901 0.022 Uiso 1 1 calc R A .
H11B H -0.1034 0.8213 0.1237 0.022 Uiso 1 1 calc R . .
C37 C -0.7519(5) 0.9395(3) 0.3128(2) 0.0216(11) Uani 1 1 d . . .
H37A H -0.8252 0.9596 0.3182 0.026 Uiso 1 1 calc R . .
H37B H -0.7448 0.8906 0.3315 0.026 Uiso 1 1 calc R . .
C2 C -0.2397(5) 0.6289(3) 0.2345(3) 0.0263(12) Uani 1 1 d . . .
H2A H -0.2303 0.6034 0.1983 0.032 Uiso 1 1 calc R . .
C20 C 0.1726(5) 1.3339(3) 0.2539(3) 0.0280(13) Uani 1 1 d . . .
H20A H 0.1955 1.3871 0.2716 0.034 Uiso 1 1 calc R . .
C14 C -0.0932(5) 1.1115(3) 0.0822(2) 0.0206(11) Uani 1 1 d . . .
C18 C 0.1569(5) 1.2310(3) 0.1712(3) 0.0243(12) Uani 1 1 d . . .
H18A H 0.1717 1.2151 0.1339 0.029 Uiso 1 1 calc R . .
C7 C -0.1829(5) 0.8368(3) 0.3250(2) 0.0245(12) Uani 1 1 d . . .
C24 C -0.2755(5) 1.3441(3) 0.3914(2) 0.0260(12) Uani 1 1 d . . .
C44 C -0.4068(6) 0.8501(4) 0.4707(2) 0.0302(13) Uani 1 1 d . . .
H44A H -0.3261 0.8420 0.4768 0.036 Uiso 1 1 calc R . .
C4 C -0.2999(6) 0.6209(4) 0.3268(3) 0.0338(14) Uani 1 1 d . . .
H4A H -0.3324 0.5909 0.3524 0.041 Uiso 1 1 calc R . .
C30 C -0.1829(5) 1.2144(3) 0.3960(2) 0.0246(12) Uani 1 1 d . . .
C42 C -0.6052(6) 0.8100(4) 0.4812(3) 0.0350(15) Uani 1 1 d . . .
H42A H -0.6593 0.7740 0.4932 0.042 Uiso 1 1 calc R . .
C43 C -0.4849(6) 0.7983(4) 0.4902(3) 0.0334(14) Uani 1 1 d . . .
H43A H -0.4573 0.7554 0.5095 0.040 Uiso 1 1 calc R . .
C58 C -0.0018(5) 1.5001(3) 0.2083(3) 0.0300(13) Uani 1 1 d . . .
H58A H 0.0427 1.5493 0.2076 0.036 Uiso 1 1 calc R . .
C40 C -0.5668(5) 0.9284(3) 0.4331(2) 0.0243(12) Uani 1 1 d . . .
C41 C -0.6452(6) 0.8761(3) 0.4538(3) 0.0301(13) Uani 1 1 d . . .
H41A H -0.7253 0.8850 0.4494 0.036 Uiso 1 1 calc R . .
C21 C 0.1207(5) 1.2788(3) 0.2838(3) 0.0252(12) Uani 1 1 d . . .
H21A H 0.1106 1.2950 0.3222 0.030 Uiso 1 1 calc R . .
C29 C -0.1735(5) 1.3044(3) 0.4009(2) 0.0274(13) Uani 1 1 d . . .
C8 C -0.1513(5) 0.7565(3) 0.2061(2) 0.0200(11) Uani 1 1 d . . .
H8A H -0.0841 0.7959 0.2295 0.024 Uiso 1 1 calc R A .
H8B H -0.1189 0.7188 0.1813 0.024 Uiso 1 1 calc R . .
C3 C -0.2876(6) 0.5837(4) 0.2726(3) 0.0328(14) Uani 1 1 d . . .
H3A H -0.3114 0.5287 0.2616 0.039 Uiso 1 1 calc R . .
C57 C -0.0296(5) 1.4821(3) 0.2615(3) 0.0297(13) Uani 1 1 d . . .
H57A H -0.0048 1.5194 0.2965 0.036 Uiso 1 1 calc R . .
C5 C -0.2644(5) 0.7022(4) 0.3433(3) 0.0287(13) Uani 1 1 d . . .
H5A H -0.2719 0.7267 0.3803 0.034 Uiso 1 1 calc R . .
C26 C -0.1448(7) 1.4715(4) 0.4153(3) 0.0476(19) Uani 1 1 d . . .
H26A H -0.1357 1.5274 0.4196 0.057 Uiso 1 1 calc R . .
C49 C -0.6421(6) 0.5768(4) 0.2438(3) 0.0352(15) Uani 1 1 d . . .
H49A H -0.6677 0.5339 0.2128 0.042 Uiso 1 1 calc R A .
C25 C -0.2590(6) 1.4277(4) 0.3990(3) 0.0368(15) Uani 1 1 d . . .
H25A H -0.3265 1.4547 0.3930 0.044 Uiso 1 1 calc R . .
C51 C -0.6075(6) 0.6290(4) 0.3485(3) 0.0347(14) Uani 1 1 d . . .
H51A H -0.6089 0.6211 0.3880 0.042 Uiso 1 1 calc R A .
C50 C -0.6446(7) 0.5648(4) 0.3020(3) 0.0432(17) Uani 1 1 d . A .
H50A H -0.6709 0.5140 0.3102 0.052 Uiso 1 1 calc R . .
C28 C -0.0592(6) 1.3487(4) 0.4181(3) 0.0371(15) Uani 1 1 d . . .
H28A H 0.0087 1.3221 0.4252 0.045 Uiso 1 1 calc R . .
C27 C -0.0440(7) 1.4317(4) 0.4250(3) 0.0460(19) Uani 1 1 d . . .
H27A H 0.0335 1.4606 0.4361 0.055 Uiso 1 1 calc R . .
O36 O -0.4520(4) 0.4815(2) 0.13232(18) 0.0291(9) Uani 1 1 d . . .
O34 O -0.8580(4) 1.1624(3) 0.0126(2) 0.0396(11) Uani 1 1 d . . .
O35 O 0.1202(4) 0.3750(3) 0.0422(2) 0.0427(11) Uani 1 1 d . . .
O41 O -0.6749(4) 1.2910(3) 0.0560(2) 0.0457(12) Uani 1 1 d . A .
O37 O -0.0652(5) 0.6085(3) 0.0801(2) 0.0493(13) Uani 1 1 d . . .
O38 O -0.8466(5) 0.5444(3) 0.0596(3) 0.0688(18) Uani 1 1 d . . .
O44 O -0.2309(7) 0.7411(5) 0.5667(4) 0.096(2) Uani 1 1 d . . .
O40 O -0.8191(8) 1.0189(6) 0.0611(4) 0.116(3) Uani 1 1 d . A .
O43 O -0.6607(7) 1.0899(5) 0.0285(4) 0.050(2) Uani 0.60 1 d P . .
O46 O 0.0949(8) 0.7981(6) 0.3962(5) 0.048(3) Uani 0.50 1 d P . .
C71 C 0.1094(9) 0.7111(7) 0.3128(5) 0.026(3) Uani 0.50 1 d P . .
H71A H 0.0975 0.7569 0.2915 0.039 Uiso 0.50 1 calc PR . .
H71B H 0.0510 0.6660 0.2915 0.039 Uiso 0.50 1 calc PR . .
H71C H 0.1897 0.6980 0.3151 0.039 Uiso 0.50 1 calc PR . .
C70 C 0.0941(9) 0.7297(7) 0.3736(6) 0.030(3) Uani 0.50 1 d P . .
K6 K 0.0360(3) 0.9060(2) 0.47612(12) 0.0496(9) Uani 0.50 1 d P . .
C72 C 0.0834(14) 0.6601(9) 0.4063(7) 0.058(5) Uani 0.50 1 d P . .
H72A H 0.1060 0.6777 0.4491 0.087 Uiso 0.50 1 calc PR . .
H72B H 0.1360 0.6230 0.3965 0.087 Uiso 0.50 1 calc PR . .
H72C H 0.0011 0.6339 0.3945 0.087 Uiso 0.50 1 calc PR . .
O45A O 0.0963(8) 1.0399(6) 0.4286(4) 0.042(2) Uani 0.55 1 d P . 1
O39A O -0.1118(16) 0.8092(11) 0.4898(8) 0.022(4) Uani 0.25 1 d P . 1
O42A O -0.6385(18) 1.0547(12) 0.1451(7) 0.072(6) Uani 0.35 1 d P A 1
O45B O 0.0578(11) 0.9952(9) 0.4440(5) 0.053(3) Uani 0.45 1 d P . 2
O39B O -0.1080(16) 0.7604(13) 0.4790(8) 0.064(6) Uani 0.35 1 d P . 2
O42B O -0.5764(7) 1.0464(6) 0.1214(4) 0.055(2) Uani 0.65 1 d P . 2
O45 O 0.3536(16) 0.4263(7) 0.4217(10) 0.122(7) Uani 0.50 1 d P . .
H14A H -0.070(12) 1.168(8) 0.093(6) 0.147 Uiso 1 1 d . . .
H14B H -0.046(12) 1.101(8) 0.051(6) 0.147 Uiso 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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O20 Fe1 O1 98.30(16) . .
O20 Fe1 O3 98.42(15) . .
O1 Fe1 O3 162.81(15) . .
O20 Fe1 O5 91.54(14) . .
O1 Fe1 O5 91.98(14) . .
O3 Fe1 O5 91.55(14) . .
O20 Fe1 O22 92.20(14) . .
O1 Fe1 O22 91.94(14) . .
O3 Fe1 O22 83.45(14) . .
O5 Fe1 O22 174.15(14) . .
O20 Fe1 N1 172.55(16) . .
O1 Fe1 N1 86.96(15) . .
O3 Fe1 N1 76.78(15) . .
O5 Fe1 N1 82.98(14) . .
O22 Fe1 N1 92.89(15) . .
O21 Fe2 O11 104.05(16) . .
O21 Fe2 O27 95.68(15) . .
O11 Fe2 O27 89.70(15) . .
O21 Fe2 O14 90.29(14) . .
O11 Fe2 O14 89.17(14) . .
O27 Fe2 O14 174.02(14) . .
O21 Fe2 O12 93.66(15) . .
O11 Fe2 O12 161.54(15) . .
O27 Fe2 O12 83.32(14) . .
O14 Fe2 O12 96.00(14) . .
O21 Fe2 N3 165.57(16) . .
O11 Fe2 N3 88.00(15) . .
O27 Fe2 N3 92.23(15) . .
O14 Fe2 N3 81.86(14) . .
O12 Fe2 N3 75.27(14) . .
O20 Fe3 O18 102.62(16) . .
O20 Fe3 O23 94.39(14) . .
O18 Fe3 O23 90.01(15) . .
O20 Fe3 O14 89.85(14) . .
O18 Fe3 O14 89.83(14) . .
O23 Fe3 O14 175.68(14) . .
O20 Fe3 O16 93.66(15) . .
O18 Fe3 O16 163.14(15) . .
O23 Fe3 O16 84.31(15) . .
O14 Fe3 O16 94.65(14) . .
O20 Fe3 N4 166.60(16) . .
O18 Fe3 N4 88.34(15) . .
O23 Fe3 N4 93.29(15) . .
O14 Fe3 N4 82.40(14) . .
O16 Fe3 N4 76.19(15) . .
O20 Fe3 K1 63.08(12) . .
O18 Fe3 K1 40.28(11) . .
O23 Fe3 K1 99.91(11) . .
O14 Fe3 K1 82.71(10) . .
O16 Fe3 K1 156.50(10) . .
N4 Fe3 K1 126.15(11) . .
O21 Fe4 O8 99.51(16) . .
O21 Fe4 O7 96.84(15) . .
O8 Fe4 O7 163.43(15) . .
O21 Fe4 O5 92.85(14) . .
O8 Fe4 O5 89.27(14) . .
O7 Fe4 O5 92.60(14) . .
O21 Fe4 O26 93.55(15) . .
O8 Fe4 O26 91.98(15) . .
O7 Fe4 O26 84.32(14) . .
O5 Fe4 O26 173.19(14) . .
O21 Fe4 N2 171.88(16) . .
O8 Fe4 N2 87.03(15) . .
O7 Fe4 N2 76.92(14) . .
O5 Fe4 N2 82.36(14) . .
O26 Fe4 N2 91.01(15) . .
O25 K3 O38 77.78(18) . .
O25 K3 O4 81.05(12) . .
O38 K3 O4 145.81(16) . .
O25 K3 O28 155.85(13) . .
O38 K3 O28 119.73(18) . .
O4 K3 O28 75.49(12) . .
O25 K3 O30 116.33(12) . .
O38 K3 O30 80.67(15) . .
O4 K3 O30 133.17(13) . .
O28 K3 O30 84.58(13) . .
O25 K3 O31 86.48(12) . .
O38 K3 O31 133.95(15) . .
O4 K3 O31 70.26(12) . .
O28 K3 O31 90.90(12) . .
O30 K3 O31 68.13(12) . .
O25 K3 O24 45.42(10) . .
O38 K3 O24 73.12(15) . .
O4 K3 O24 72.88(11) . .
O28 K3 O24 119.93(12) . .
O30 K3 O24 150.58(12) . .
O31 K3 O24 122.77(11) . .
O25 K3 C62 163.21(14) . .
O38 K3 C62 97.06(18) . .
O4 K3 C62 95.55(13) . .
O28 K3 C62 22.74(12) . .
O30 K3 C62 77.96(14) . .
O31 K3 C62 107.97(13) . .
O24 K3 C62 117.84(13) . .
O25 K3 C54 22.68(12) . .
O38 K3 C54 70.96(17) . .
O4 K3 C54 79.17(13) . .
O28 K3 C54 141.89(14) . .
O30 K3 C54 133.16(13) . .
O31 K3 C54 106.79(13) . .
O24 K3 C54 23.19(11) . .
C62 K3 C54 140.56(15) . .
O25 K3 O29 142.35(12) . .
O38 K3 O29 79.98(17) . .
O4 K3 O29 101.89(12) . .
O28 K3 O29 41.58(11) . .
O30 K3 O29 89.23(12) . .
O31 K3 O29 130.24(11) . .
O24 K3 O29 98.96(11) . .
C62 K3 O29 22.28(12) . .
C54 K3 O29 120.17(12) . .
O25 K3 K4 121.32(10) . 2_475
O38 K3 K4 154.62(15) . 2_475
O4 K3 K4 41.15(9) . 2_475
O28 K3 K4 37.17(8) . 2_475
O30 K3 K4 102.13(9) . 2_475
O31 K3 K4 68.13(8) . 2_475
O24 K3 K4 107.28(8) . 2_475
C62 K3 K4 59.67(10) . 2_475
C54 K3 K4 119.48(10) . 2_475
O29 K3 K4 74.87(8) . 2_475
O25 K3 K7 78.94(9) . .
O38 K3 K7 97.55(12) . .
O4 K3 K7 51.84(9) . .
O28 K3 K7 82.09(10) . .
O30 K3 K7 163.48(9) . .
O31 K3 K7 121.66(9) . .
O24 K3 K7 38.52(7) . .
C62 K3 K7 86.01(11) . .
C54 K3 K7 59.84(10) . .
O29 K3 K7 74.31(8) . .
K4 K3 K7 72.54(3) 2_475 .
O1 K1 O18 84.32(11) . .
O1 K1 O11 130.10(11) . .
O18 K1 O11 70.70(11) . .
O1 K1 O45B 97.3(3) . .
O18 K1 O45B 122.8(3) . .
O11 K1 O45B 132.6(3) . .
O1 K1 O45A 106.1(2) . .
O18 K1 O45A 140.0(2) . .
O11 K1 O45A 121.0(2) . .
O45B K1 O45A 19.7(3) . .
O1 K1 O8 84.46(11) . .
O18 K1 O8 128.78(11) . .
O11 K1 O8 79.41(11) . .
O45B K1 O8 108.1(3) . .
O45A K1 O8 91.1(2) . .
O1 K1 O10 174.80(12) . .
O18 K1 O10 90.86(12) . .
O11 K1 O10 45.80(11) . .
O45B K1 O10 87.0(3) . .
O45A K1 O10 78.9(2) . .
O8 K1 O10 97.10(12) . .
O1 K1 O19 98.89(12) . .
O18 K1 O19 45.71(11) . .
O11 K1 O19 93.50(12) . .
O45B K1 O19 78.1(3) . .
O45A K1 O19 94.3(2) . .
O8 K1 O19 172.66(12) . .
O10 K1 O19 79.00(13) . .
O1 K1 O2 44.77(11) . .
O18 K1 O2 82.66(14) . .
O11 K1 O2 153.33(14) . .
O45B K1 O2 62.2(3) . .
O45A K1 O2 79.1(2) . .
O8 K1 O2 120.26(13) . .
O10 K1 O2 136.57(12) . .
O19 K1 O2 65.87(14) . .
O1 K1 O9 116.70(12) . .
O18 K1 O9 152.03(12) . .
O11 K1 O9 81.42(12) . .
O45B K1 O9 75.1(3) . .
O45A K1 O9 55.3(2) . .
O8 K1 O9 43.84(11) . .
O10 K1 O9 67.24(13) . .
O19 K1 O9 137.42(12) . .
O2 K1 O9 125.14(15) . .
O1 K1 C30 153.52(13) . .
O18 K1 C30 83.86(13) . .
O11 K1 C30 23.61(12) . .
O45B K1 C30 109.0(3) . .
O45A K1 C30 98.2(2) . .
O8 K1 C30 84.65(12) . .
O10 K1 C30 22.83(12) . .
O19 K1 C30 89.59(14) . .
O2 K1 C30 154.82(14) . .
O9 K1 C30 69.21(13) . .
O1 K1 C46 87.85(12) . .
O18 K1 C46 23.75(12) . .
O11 K1 C46 85.55(13) . .
O45B K1 C46 99.1(3) . .
O45A K1 C46 116.5(2) . .
O8 K1 C46 152.43(13) . .
O10 K1 C46 88.52(14) . .
O19 K1 C46 22.71(12) . .
O2 K1 C46 68.91(15) . .
O9 K1 C46 155.13(13) . .
C30 K1 C46 90.76(14) . .
O24 K7 O6 124.76(13) . .
O24 K7 O3 77.79(11) . .
O6 K7 O3 93.83(12) . .
O24 K7 O32 83.46(13) . .
O6 K7 O32 70.70(13) . .
O3 K7 O32 142.37(13) . .
O24 K7 O16 98.03(11) . .
O6 K7 O16 137.21(13) . .
O3 K7 O16 95.23(11) . .
O32 K7 O16 119.70(12) . .
O24 K7 O42B 149.34(17) . .
O6 K7 O42B 73.8(2) . .
O3 K7 O42B 76.63(16) . .
O32 K7 O42B 127.20(18) . .
O16 K7 O42B 67.94(19) . .
O24 K7 O42A 149.8(3) . .
O6 K7 O42A 83.5(3) . .
O3 K7 O42A 90.9(4) . .
O32 K7 O42A 119.7(4) . .
O16 K7 O42A 54.7(3) . .
O42B K7 O42A 18.1(3) . .
O24 K7 O17 85.83(11) . .
O6 K7 O17 132.49(12) . .
O3 K7 O17 130.63(11) . .
O32 K7 O17 79.29(11) . .
O16 K7 O17 41.23(10) . .
O42B K7 O17 98.22(18) . .
O42A K7 O17 80.5(4) . .
O24 K7 O40 159.35(18) . .
O6 K7 O40 55.97(18) . .
O3 K7 O40 122.57(18) . .
O32 K7 O40 77.65(19) . .
O16 K7 O40 84.37(17) . .
O42B K7 O40 50.1(2) . .
O42A K7 O40 43.7(4) . .
O17 K7 O40 82.57(17) . .
O24 K7 C10 65.18(12) . .
O6 K7 C10 87.36(13) . .
O3 K7 C10 21.69(11) . .
O32 K7 C10 120.91(14) . .
O16 K7 C10 113.57(12) . .
O42B K7 C10 94.62(17) . .
O42A K7 C10 110.7(4) . .
O17 K7 C10 140.11(12) . .
O40 K7 C10 132.56(18) . .
O24 K7 O4 67.56(11) . .
O6 K7 O4 71.31(11) . .
O3 K7 O4 40.59(10) . .
O32 K7 O4 101.99(12) . .
O16 K7 O4 134.41(10) . .
O42B K7 O4 102.07(17) . .
O42A K7 O4 120.0(4) . .
O17 K7 O4 152.83(11) . .
O40 K7 O4 124.44(17) . .
C10 K7 O4 20.85(11) . .
O24 K7 C38 89.60(12) . .
O6 K7 C38 141.36(13) . .
O3 K7 C38 112.13(12) . .
O32 K7 C38 99.94(13) . .
O16 K7 C38 20.84(11) . .
O42B K7 C38 84.62(19) . .
O42A K7 C38 68.6(3) . .
O17 K7 C38 20.70(11) . .
O40 K7 C38 85.56(18) . .
C10 K7 C38 126.70(13) . .
O4 K7 C38 145.94(11) . .
O28 K4 O43 161.2(2) 2_475 .
O28 K4 O4 79.13(13) 2_475 2_475
O43 K4 O4 84.3(2) . 2_475
O28 K4 O7 80.34(12) 2_475 .
O43 K4 O7 97.5(2) . .
O4 K4 O7 111.00(12) 2_475 .
O28 K4 O12 101.95(13) 2_475 .
O43 K4 O12 96.8(2) . .
O4 K4 O12 155.42(12) 2_475 .
O7 K4 O12 93.24(10) . .
O28 K4 O41 110.29(14) 2_475 .
O43 K4 O41 73.6(2) . .
O4 K4 O41 75.35(13) 2_475 .
O7 K4 O41 168.83(12) . .
O12 K4 O41 81.41(12) . .
O28 K4 O42B 144.88(17) 2_475 .
O43 K4 O42B 46.3(2) . .
O4 K4 O42B 128.26(18) 2_475 .
O7 K4 O42B 69.78(16) . .
O12 K4 O42B 63.03(16) . .
O41 K4 O42B 99.06(17) . .
O28 K4 O13 88.71(13) 2_475 .
O43 K4 O13 106.6(2) . .
O4 K4 O13 115.18(11) 2_475 .
O7 K4 O13 129.31(10) . .
O12 K4 O13 40.92(9) . .
O41 K4 O13 50.09(11) . .
O42B K4 O13 96.03(16) . .
O28 K4 C15 66.96(14) 2_475 2_475
O43 K4 C15 104.5(2) . 2_475
O4 K4 C15 90.37(13) 2_475 2_475
O7 K4 C15 22.31(11) . 2_475
O12 K4 C15 112.85(12) . 2_475
O41 K4 C15 165.69(14) . 2_475
O42B K4 C15 88.96(17) . 2_475
O13 K4 C15 141.20(12) . 2_475
O28 K4 O6 70.46(13) 2_475 2_475
O43 K4 O6 95.6(2) . 2_475
O4 K4 O6 70.45(11) 2_475 2_475
O7 K4 O6 40.60(10) . 2_475
O12 K4 O6 133.44(10) . 2_475
O41 K4 O6 145.03(12) . 2_475
O42B K4 O6 96.31(16) . 2_475
O13 K4 O6 157.41(11) . 2_475
C15 K4 O6 20.91(11) 2_475 2_475
O28 K4 C33 93.09(14) 2_475 .
O43 K4 C33 105.1(2) . .
O4 K4 C33 135.94(13) 2_475 .
O7 K4 C33 110.22(12) . .
O12 K4 C33 20.52(11) . .
O41 K4 C33 66.87(13) . .
O42B K4 C33 80.79(17) . .
O13 K4 C33 20.76(10) . .
C15 K4 C33 126.52(13) 2_475 .
O6 K4 C33 147.09(11) 2_475 .
O28 K4 K5 116.82(12) 2_475 .
O43 K4 K5 46.1(2) . .
O4 K4 K5 62.16(10) 2_475 .
O7 K4 K5 70.95(9) . .
O12 K4 K5 133.79(9) . .
O41 K4 K5 105.75(11) . .
O42B K4 K5 70.77(15) . .
O13 K4 K5 151.54(9) . .
C15 K4 K5 65.62(11) 2_475 .
O6 K4 K5 51.03(9) 2_475 .
C33 K4 K5 149.29(10) . .
K5 K5 O43 80.6(2) 2_475 .
K5 K5 O7 93.09(15) 2_475 2_475
O43 K5 O7 95.4(2) . 2_475
K5 K5 O3 160.59(17) 2_475 2_475
O43 K5 O3 102.6(2) . 2_475
O7 K5 O3 105.52(13) 2_475 2_475
K5 K5 O42B 94.7(3) 2_475 2_475
O43 K5 O42B 171.8(3) . 2_475
O7 K5 O42B 78.0(2) 2_475 2_475
O3 K5 O42B 84.0(2) 2_475 2_475
K5 K5 O6 72.79(13) 2_475 2_475
O43 K5 O6 109.0(2) . 2_475
O7 K5 O6 148.81(17) 2_475 2_475
O3 K5 O6 88.20(12) 2_475 2_475
O42B K5 O6 75.69(19) 2_475 2_475
K5 K5 C15 80.66(14) 2_475 .
O43 K5 C15 74.3(2) . .
O7 K5 C15 23.11(12) 2_475 .
O3 K5 C15 118.72(14) 2_475 .
O42B K5 C15 98.4(2) 2_475 .
O6 K5 C15 152.06(15) 2_475 .
K5 K5 O43 50.6(2) 2_475 2_475
O43 K5 O43 131.22(17) . 2_475
O7 K5 O43 88.11(19) 2_475 2_475
O3 K5 O43 123.2(2) 2_475 2_475
O42B K5 O43 44.5(3) 2_475 2_475
O6 K5 O43 61.29(18) 2_475 2_475
C15 K5 O43 95.10(19) . 2_475
K5 K5 O6 60.61(12) 2_475 .
O43 K5 O6 65.1(2) . .
O7 K5 O6 42.33(11) 2_475 .
O3 K5 O6 138.26(13) 2_475 .
O42B K5 O6 106.7(2) 2_475 .
O6 K5 O6 133.40(10) 2_475 .
C15 K5 O6 21.68(12) . .
O43 K5 O6 87.46(17) 2_475 .
K5 K5 C10 145.38(19) 2_475 2_475
O43 K5 C10 83.0(2) . 2_475
O7 K5 C10 118.75(14) 2_475 2_475
O3 K5 C10 22.51(12) 2_475 2_475
O42B K5 C10 104.4(3) 2_475 2_475
O6 K5 C10 84.17(13) 2_475 2_475
C15 K5 C10 123.50(15) . 2_475
O43 K5 C10 136.27(19) 2_475 2_475
O6 K5 C10 135.94(15) . 2_475
K5 K5 O4 124.20(17) 2_475 2_475
O43 K5 O4 75.5(2) . 2_475
O7 K5 O4 138.28(13) 2_475 2_475
O3 K5 O4 41.25(10) 2_475 2_475
O42B K5 O4 112.7(2) 2_475 2_475
O6 K5 O4 68.89(12) 2_475 2_475
C15 K5 O4 136.20(15) . 2_475
O43 K5 O4 128.71(18) 2_475 2_475
O6 K5 O4 139.12(15) . 2_475
C10 K5 O4 21.24(11) 2_475 2_475
K5 K5 K4 79.40(14) 2_475 .
O43 K5 K4 49.0(2) . .
O7 K5 K4 144.29(14) 2_475 .
O3 K5 K4 88.31(11) 2_475 .
O42B K5 K4 136.99(19) 2_475 .
O6 K5 K4 61.78(10) 2_475 .
C15 K5 K4 122.00(14) . .
O43 K5 K4 111.94(16) 2_475 .
O6 K5 K4 106.94(11) . .
C10 K5 K4 66.88(11) 2_475 .
O4 K5 K4 47.11(8) 2_475 .
C35 O14 Fe3 110.5(3) . .
C35 O14 Fe2 111.1(3) . .
Fe3 O14 Fe2 131.57(17) . .
C7 O1 Fe1 133.7(3) . .
C7 O1 K1 100.0(3) . .
Fe1 O1 K1 113.23(15) . .
C53 O22 Fe1 134.1(3) . .
C12 O5 Fe1 112.2(3) . .
C12 O5 Fe4 112.3(3) . .
Fe1 O5 Fe4 133.43(17) . .
C23 O8 Fe4 135.1(3) . .
C23 O8 K1 100.1(3) . .
Fe4 O8 K1 114.71(15) . .
C10 O3 Fe1 119.3(3) . .
C10 O3 K5 103.0(3) . 2_475
Fe1 O3 K5 119.04(16) . 2_475
C10 O3 K7 105.8(3) . .
Fe1 O3 K7 119.39(15) . .
K5 O3 K7 84.01(11) 2_475 .
C38 O16 Fe3 117.2(3) . .
C38 O16 K7 106.7(3) . .
Fe3 O16 K7 124.79(15) . .
C53 O23 Fe3 132.1(3) . .
C46 O18 Fe3 141.1(4) . .
C46 O18 K1 95.2(3) . .
Fe3 O18 K1 112.75(15) . .
C30 O11 Fe2 142.7(3) . .
C30 O11 K1 95.1(3) . .
Fe2 O11 K1 115.14(16) . .
C15 O6 K7 160.0(4) . .
C15 O6 K5 118.9(3) . 2_475
K7 O6 K5 80.77(11) . 2_475
C15 O6 K5 76.4(3) . .
K7 O6 K5 123.41(15) . .
K5 O6 K5 46.60(10) 2_475 .
C15 O6 K4 77.5(3) . 2_475
K7 O6 K4 109.54(13) . 2_475
K5 O6 K4 67.19(11) 2_475 2_475
K5 O6 K4 72.45(10) . 2_475
C33 O12 Fe2 115.9(3) . .
C33 O12 K4 105.0(3) . .
Fe2 O12 K4 122.78(14) . .
Fe2 O21 Fe4 133.2(2) . .
C61 O26 Fe4 132.6(3) . .
Fe1 O20 Fe3 135.23(19) . .
C61 O27 Fe2 131.4(3) . .
C15 O7 Fe4 119.0(3) 2_475 .
C15 O7 K5 103.2(3) 2_475 2_475
Fe4 O7 K5 118.78(16) . 2_475
C15 O7 K4 101.8(3) 2_475 .
Fe4 O7 K4 117.83(15) . .
K5 O7 K4 91.63(12) 2_475 .
C33 O13 K4 86.6(3) . .
C10 O4 K3 121.6(4) . .
C10 O4 K4 140.4(4) . 2_475
K3 O4 K4 97.70(12) . 2_475
C10 O4 K5 77.8(3) . 2_475
K3 O4 K5 145.96(15) . 2_475
K4 O4 K5 70.74(11) 2_475 2_475
C10 O4 K7 79.1(3) . .
K3 O4 K7 88.25(11) . .
K4 O4 K7 108.68(13) 2_475 .
K5 O4 K7 66.96(10) 2_475 .
C54 O24 K7 151.8(3) . .
C54 O24 K3 87.2(3) . .
K7 O24 K3 97.63(12) . .
C23 O9 K1 93.0(3) . .
C54 O25 K3 100.1(3) . .
C34 N3 C32 110.5(4) . .
C34 N3 C31 108.0(4) . .
C32 N3 C31 110.8(4) . .
C34 N3 Fe2 103.5(3) . .
C32 N3 Fe2 105.3(3) . .
C31 N3 Fe2 118.4(3) . .
C9 N1 C11 108.9(4) . .
C9 N1 C8 112.4(4) . .
C11 N1 C8 108.9(4) . .
C9 N1 Fe1 105.4(3) . .
C11 N1 Fe1 104.2(3) . .
C8 N1 Fe1 116.5(3) . .
C62 O28 K4 158.8(4) . 2_475
C62 O28 K3 97.0(3) . .
K4 O28 K3 101.80(13) 2_475 .
C46 O19 K1 93.3(3) . .
C46 O19 K6 154.6(4) . 2_576
K1 O19 K6 78.84(13) . 2_576
C37 N4 C36 109.8(4) . .
C37 N4 C39 111.9(4) . .
C36 N4 C39 108.3(4) . .
C37 N4 Fe3 105.6(3) . .
C36 N4 Fe3 103.1(3) . .
C39 N4 Fe3 117.8(3) . .
C30 O10 K6 161.4(4) . 2_576
C30 O10 K1 93.5(4) . .
K6 O10 K1 82.30(13) 2_576 .
O22 C53 O23 125.3(5) . .
O22 C53 C47 117.3(4) . .
O23 C53 C47 117.3(4) . .
C52 C47 C48 120.2(5) . .
C52 C47 C53 117.1(5) . .
C48 C47 C53 122.4(5) . .
O5 C12 C11 109.1(4) . .
O5 C12 C13 109.3(4) . .
C11 C12 C13 107.1(4) . .
O5 C12 H12A 110.4 . .
C11 C12 H12A 110.4 . .
C13 C12 H12A 110.4 . .
C2 C1 C6 118.6(5) . .
C2 C1 C8 118.4(5) . .
C6 C1 C8 122.9(5) . .
C56 C55 C60 120.2(5) . .
C56 C55 C61 117.0(5) . .
C60 C55 C61 122.5(5) . .
C38 O17 K7 85.3(3) . .
O14 C35 C36 108.4(4) . .
O14 C35 C34 108.9(4) . .
C36 C35 C34 111.4(4) . .
O14 C35 H35A 109.3 . .
C36 C35 H35A 109.3 . .
C34 C35 H35A 109.3 . .
C14 N2 C13 109.1(4) . .
C14 N2 C16 112.3(4) . .
C13 N2 C16 108.4(4) . .
C14 N2 Fe4 105.1(3) . .
C13 N2 Fe4 104.6(3) . .
C16 N2 Fe4 116.8(3) . .
O25 C54 O24 124.8(5) . .
O25 C54 C48 117.8(5) . .
O24 C54 C48 117.4(5) . .
O25 C54 K3 57.2(3) . .
O24 C54 K3 69.6(3) . .
C48 C54 K3 161.8(3) . .
C55 C56 C57 120.5(5) . .
C55 C56 H56A 119.8 . .
C57 C56 H56A 119.8 . .
C51 C52 C47 120.3(5) . .
C51 C52 H52A 119.9 . .
C47 C52 H52A 119.9 . .
O19 C46 O18 121.7(5) . .
O19 C46 C45 119.4(5) . .
O18 C46 C45 118.9(5) . .
O19 C46 K1 64.0(3) . .
O18 C46 K1 61.0(3) . .
C45 C46 K1 161.5(4) . .
C20 C19 C18 120.0(5) . .
C20 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
C62 O29 K3 73.3(3) . .
O13 C33 O12 125.3(5) . .
O13 C33 C32 117.6(5) . .
O12 C33 C32 117.1(4) . .
O13 C33 K4 72.6(3) . .
O12 C33 K4 54.5(3) . .
C32 C33 K4 161.7(3) . .
O17 C38 O16 124.9(5) . .
O17 C38 C37 119.0(5) . .
O16 C38 C37 116.1(4) . .
O17 C38 K7 74.0(3) . .
O16 C38 K7 52.4(3) . .
C37 C38 K7 162.0(3) . .
O9 C23 O8 122.2(5) . .
O9 C23 C22 119.0(5) . .
O8 C23 C22 118.8(5) . .
O9 C23 K1 65.2(3) . .
O8 C23 K1 57.6(3) . .
C22 C23 K1 171.5(3) . .
O26 C61 O27 125.4(5) . .
O26 C61 C55 117.9(4) . .
O27 C61 C55 116.6(5) . .
C18 C17 C22 118.6(5) . .
C18 C17 C16 118.5(5) . .
C22 C17 C16 122.9(5) . .
C59 C60 C55 118.8(5) . .
C59 C60 C62 117.3(5) . 2_475
C55 C60 C62 123.6(5) . 2_475
N4 C36 C35 109.3(4) . .
N4 C36 H36A 109.8 . .
C35 C36 H36A 109.8 . .
N4 C36 H36B 109.8 . .
C35 C36 H36B 109.8 . .
H36A C36 H36B 108.3 . .
C7 O2 K6 155.7(5) . .
C7 O2 K1 92.9(4) . .
K6 O2 K1 89.70(15) . .
N2 C13 C12 112.0(4) . .
N2 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
N2 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
O28 C62 O29 125.0(6) . .
O28 C62 C60 117.0(5) . 2_475
O29 C62 C60 117.9(5) . 2_475
O28 C62 K3 60.3(3) . .
O29 C62 K3 84.4(3) . .
C60 C62 K3 125.5(3) 2_475 .
O6 C15 O7 123.5(5) . 2_475
O6 C15 C14 121.2(5) . 2_475
O7 C15 C14 115.2(4) 2_475 2_475
O6 C15 K5 81.9(3) . .
O7 C15 K5 53.7(3) 2_475 .
C14 C15 K5 138.6(3) 2_475 .
O6 C15 K4 81.6(3) . 2_475
O7 C15 K4 55.9(2) 2_475 2_475
C14 C15 K4 138.1(4) 2_475 2_475
K5 C15 K4 73.78(13) . 2_475
O4 C10 O3 122.8(5) . .
O4 C10 C9 122.1(5) . .
O3 C10 C9 115.1(4) . .
O4 C10 K5 81.0(3) . 2_475
O3 C10 K5 54.5(3) . 2_475
C9 C10 K5 138.2(3) . 2_475
O4 C10 K7 80.0(3) . .
O3 C10 K7 52.5(2) . .
C9 C10 K7 143.9(3) . .
K5 C10 K7 67.46(12) 2_475 .
C21 C22 C17 119.6(5) . .
C21 C22 C23 118.1(5) . .
C17 C22 C23 122.3(5) . .
N3 C32 C33 109.6(4) . .
N3 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
N3 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
N3 C34 C35 108.6(4) . .
N3 C34 H34A 110.0 . .
C35 C34 H34A 110.0 . .
N3 C34 H34B 110.0 . .
C35 C34 H34B 110.0 . .
H34A C34 H34B 108.3 . .
C49 C48 C47 118.4(5) . .
C49 C48 C54 118.7(5) . .
C47 C48 C54 122.8(5) . .
N2 C16 C17 114.2(4) . .
N2 C16 H16A 108.7 . .
C17 C16 H16A 108.7 . .
N2 C16 H16B 108.7 . .
C17 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C58 C59 C60 120.9(5) . .
C58 C59 H59A 119.6 . .
C60 C59 H59A 119.6 . .
C44 C45 C40 119.8(6) . .
C44 C45 C46 117.8(5) . .
C40 C45 C46 122.5(5) . .
N3 C31 C24 115.8(4) . .
N3 C31 H31A 108.3 . .
C24 C31 H31A 108.3 . .
N3 C31 H31B 108.3 . .
C24 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
C1 C6 C5 119.5(5) . .
C1 C6 C7 123.0(5) . .
C5 C6 C7 117.5(5) . .
N4 C39 C40 115.9(4) . .
N4 C39 H39A 108.3 . .
C40 C39 H39A 108.3 . .
N4 C39 H39B 108.3 . .
C40 C39 H39B 108.3 . .
H39A C39 H39B 107.4 . .
N1 C9 C10 109.0(4) . .
N1 C9 H9A 109.9 . .
C10 C9 H9A 109.9 . .
N1 C9 H9B 109.9 . .
C10 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
N1 C11 C12 112.6(4) . .
N1 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N1 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N4 C37 C38 110.0(4) . .
N4 C37 H37A 109.7 . .
C38 C37 H37A 109.7 . .
N4 C37 H37B 109.7 . .
C38 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
C3 C2 C1 121.4(6) . .
C3 C2 H2A 119.3 . .
C1 C2 H2A 119.3 . .
C21 C20 C19 120.2(5) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
N2 C14 C15 108.8(4) . 2_475
N2 C14 H14A 111(8) . .
C15 C14 H14A 105(8) 2_475 .
N2 C14 H14B 114(7) . .
C15 C14 H14B 116(7) 2_475 .
H14A C14 H14B 100(10) . .
C19 C18 C17 120.7(5) . .
C19 C18 H18A 119.7 . .
C17 C18 H18A 119.6 . .
O2 C7 O1 121.8(5) . .
O2 C7 C6 119.7(5) . .
O1 C7 C6 118.5(5) . .
O2 C7 K1 65.1(3) . .
O1 C7 K1 57.1(3) . .
C6 C7 K1 172.0(4) . .
C25 C24 C29 118.6(6) . .
C25 C24 C31 118.7(6) . .
C29 C24 C31 122.4(5) . .
C43 C44 C45 121.4(6) . .
C43 C44 H44A 119.3 . .
C45 C44 H44A 119.3 . .
C5 C4 C3 120.4(6) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
O10 C30 O11 122.2(5) . .
O10 C30 C29 118.9(5) . .
O11 C30 C29 119.0(5) . .
O10 C30 K1 63.7(3) . .
O11 C30 K1 61.3(3) . .
C29 C30 K1 162.4(4) . .
C43 C42 C41 119.8(6) . .
C43 C42 H42A 120.1 . .
C41 C42 H42A 120.1 . .
C44 C43 C42 119.6(6) . .
C44 C43 H43A 120.2 . .
C42 C43 H43A 120.2 . .
C59 C58 C57 120.1(5) . .
C59 C58 H58A 120.0 . .
C57 C58 H58A 120.0 . .
C41 C40 C45 118.5(5) . .
C41 C40 C39 118.0(5) . .
C45 C40 C39 123.0(5) . .
C40 C41 C42 120.8(6) . .
C40 C41 H41A 119.6 . .
C42 C41 H41A 119.6 . .
C20 C21 C22 120.8(5) . .
C20 C21 H21A 119.6 . .
C22 C21 H21A 119.6 . .
C28 C29 C24 119.5(6) . .
C28 C29 C30 118.3(6) . .
C24 C29 C30 122.1(5) . .
N1 C8 C1 114.3(4) . .
N1 C8 H8A 108.7 . .
C1 C8 H8A 108.7 . .
N1 C8 H8B 108.7 . .
C1 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C4 C3 C2 119.5(6) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C58 C57 C56 119.5(6) . .
C58 C57 H57A 120.2 . .
C56 C57 H57A 120.2 . .
C4 C5 C6 120.5(6) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C25 C26 C27 119.5(6) . .
C25 C26 H26A 120.2 . .
C27 C26 H26A 120.2 . .
C50 C49 C48 121.3(6) . .
C50 C49 H49A 119.3 . .
C48 C49 H49A 119.3 . .
C26 C25 C24 121.6(7) . .
C26 C25 H25A 119.2 . .
C24 C25 H25A 119.2 . .
C52 C51 C50 120.1(6) . .
C52 C51 H51A 119.9 . .
C50 C51 H51A 119.9 . .
C49 C50 C51 119.7(6) . .
C49 C50 H50A 120.2 . .
C51 C50 H50A 120.2 . .
C27 C28 C29 121.3(7) . .
C27 C28 H28A 119.4 . .
C29 C28 H28A 119.4 . .
C28 C27 C26 119.5(6) . .
C28 C27 H27A 120.3 . .
C26 C27 H27A 120.3 . .
K5 O43 K4 84.9(3) . .
K5 O43 K5 48.78(17) . 2_475
K4 O43 K5 82.2(2) . 2_475
C70 O46 K6 151.9(9) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O46 C70 C71 122.3(13) . .
O46 C70 C72 122.8(14) . .
C71 C70 C72 114.8(12) . .
O45B K6 O39A 143.3(6) . .
O45B K6 O2 84.8(4) . .
O39A K6 O2 67.2(5) . .
O45B K6 O10 148.3(4) . 2_576
O39A K6 O10 65.5(5) . 2_576
O2 K6 O10 126.6(2) . 2_576
O45B K6 O46 101.1(5) . .
O39A K6 O46 90.0(5) . .
O2 K6 O46 67.4(2) . .
O10 K6 O46 89.2(3) 2_576 .
O45B K6 O45A 6.6(4) . .
O39A K6 O45A 149.6(5) . .
O2 K6 O45A 88.7(2) . .
O10 K6 O45A 143.4(2) 2_576 .
O46 K6 O45A 97.7(3) . .
O45B K6 O39B 150.1(5) . .
O39A K6 O39B 15.2(6) . .
O2 K6 O39B 66.3(3) . .
O10 K6 O39B 61.5(3) 2_576 .
O46 K6 O39B 75.5(5) . .
O45A K6 O39B 154.9(4) . .
O45B K6 O45B 83.4(6) . 2_576
O39A K6 O45B 82.4(5) . 2_576
O2 K6 O45B 106.5(3) . 2_576
O10 K6 O45B 90.4(3) 2_576 2_576
O46 K6 O45B 171.8(4) . 2_576
O45A K6 O45B 87.4(4) . 2_576
O39B K6 O45B 97.2(6) . 2_576
O45B K6 O19 66.8(4) . 2_576
O39A K6 O19 141.2(5) . 2_576
O2 K6 O19 150.83(19) . 2_576
O10 K6 O19 81.49(15) 2_576 2_576
O46 K6 O19 110.1(2) . 2_576
O45A K6 O19 62.4(2) . 2_576
O39B K6 O19 142.7(3) . 2_576
O45B K6 O19 77.9(3) 2_576 2_576
O45B K6 O45A 101.3(5) . 2_576
O39A K6 O45A 65.1(5) . 2_576
O2 K6 O45A 103.3(2) . 2_576
O10 K6 O45A 77.7(2) 2_576 2_576
O46 K6 O45A 154.8(3) . 2_576
O45A K6 O45A 105.6(3) . 2_576
O39B K6 O45A 79.3(5) . 2_576
O45B K6 O45A 18.5(3) 2_576 2_576
O19 K6 O45A 89.4(2) 2_576 2_576
O45B K6 K6 53.4(4) . 2_576
O39A K6 K6 107.3(5) . 2_576
O2 K6 K6 100.61(17) . 2_576
O10 K6 K6 115.77(16) 2_576 2_576
O46 K6 K6 153.7(3) . 2_576
O45A K6 K6 57.5(2) . 2_576
O39B K6 K6 122.5(5) . 2_576
O45B K6 K6 30.0(3) 2_576 2_576
O19 K6 K6 68.43(14) 2_576 2_576
O45A K6 K6 48.1(2) 2_576 2_576
O45B K6 K1 104.5(4) . 2_576
O39A K6 K1 91.7(5) . 2_576
O2 K6 K1 151.64(19) . 2_576
O10 K6 K1 50.82(10) 2_576 2_576
O46 K6 K1 134.0(3) . 2_576
O45A K6 K1 103.4(2) . 2_576
O39B K6 K1 98.3(4) . 2_576
O45B K6 K1 49.8(2) 2_576 2_576
O19 K6 K1 50.38(10) 2_576 2_576
O45A K6 K1 49.00(16) 2_576 2_576
K6 K6 K1 66.69(9) 2_576 2_576
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
K6 O45A K1 90.5(3) . .
K6 O45A K6 74.4(3) . 2_576
K1 O45A K6 76.6(2) . 2_576
K6 O45B K6 96.6(6) . 2_576
K6 O45B K1 115.9(6) . .
K6 O45B K1 80.6(3) 2_576 .
K5 O42B K4 82.6(3) 2_475 .
K5 O42B K7 75.9(2) 2_475 .
K4 O42B K7 154.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O20 1.874(3) .
Fe1 O1 1.988(3) .
Fe1 O3 2.020(3) .
Fe1 O5 2.023(3) .
Fe1 O22 2.048(3) .
Fe1 N1 2.197(4) .
Fe2 O21 1.844(3) .
Fe2 O11 1.981(4) .
Fe2 O27 2.033(4) .
Fe2 O14 2.050(3) .
Fe2 O12 2.074(3) .
Fe2 N3 2.217(4) .
Fe3 O20 1.876(3) .
Fe3 O18 1.969(4) .
Fe3 O23 2.035(3) .
Fe3 O14 2.042(3) .
Fe3 O16 2.050(4) .
Fe3 N4 2.205(4) .
Fe4 O21 1.849(3) .
Fe4 O8 2.003(4) .
Fe4 O7 2.035(3) .
Fe4 O5 2.043(3) .
Fe4 O26 2.047(3) .
Fe4 N2 2.209(4) .
K3 O25 2.730(4) .
K3 O38 2.743(5) .
K3 O4 2.754(4) .
K3 O28 2.782(4) .
K3 O30 2.814(4) .
K3 O31 2.927(4) .
K3 O24 2.999(4) .
K3 C62 3.180(5) .
K3 C54 3.196(5) .
K3 O29 3.304(5) .
K1 O1 2.791(4) .
K1 O18 2.806(4) .
K1 O11 2.807(4) .
K1 O45B 2.833(11) .
K1 O45A 2.841(8) .
K1 O8 2.850(4) .
K1 O10 2.864(5) .
K1 O19 2.874(4) .
K1 O2 2.974(5) .
K1 O9 3.018(4) .
K1 C30 3.188(6) .
K1 C46 3.194(6) .
K7 O24 2.696(4) .
K7 O6 2.701(4) .
K7 O3 2.775(4) .
K7 O32 2.811(4) .
K7 O16 2.855(4) .
K7 O42B 3.191(10) .
K7 O42A 3.21(2) .
K7 O17 3.328(4) .
K7 O40 3.330(10) .
K7 C10 3.366(5) .
K7 O4 3.376(4) .
K7 C38 3.451(6) .
K4 O28 2.560(4) 2_475
K4 O43 2.691(8) .
K4 O4 2.755(4) 2_475
K4 O7 2.834(4) .
K4 O12 2.943(4) .
K4 O41 2.998(5) .
K4 O42B 3.167(11) .
K4 O13 3.339(4) .
K4 C15 3.350(5) 2_475
K4 O6 3.393(4) 2_475
K4 C33 3.493(6) .
K5 K5 2.497(5) 2_475
K5 O43 2.566(10) .
K5 O7 2.667(4) 2_475
K5 O3 2.749(4) 2_475
K5 O42B 2.800(9) 2_475
K5 O6 2.994(5) 2_475
K5 C15 3.222(6) .
K5 O43 3.275(9) 2_475
K5 O6 3.282(5) .
K5 C10 3.291(6) 2_475
K5 O4 3.325(5) 2_475
O14 C35 1.427(6) .
O1 C7 1.294(6) .
O22 C53 1.264(6) .
O5 C12 1.437(6) .
O8 C23 1.275(6) .
O3 C10 1.293(6) .
O3 K5 2.749(4) 2_475
O16 C38 1.282(6) .
O23 C53 1.265(6) .
O18 C46 1.292(6) .
O11 C30 1.282(7) .
O6 C15 1.225(6) .
O6 K5 2.994(5) 2_475
O6 K4 3.393(4) 2_475
O12 C33 1.268(6) .
O26 C61 1.258(6) .
O27 C61 1.267(6) .
O7 C15 1.299(6) 2_475
O7 K5 2.667(4) 2_475
O13 C33 1.240(6) .
O4 C10 1.220(6) .
O4 K4 2.755(4) 2_475
O4 K5 3.325(5) 2_475
O24 C54 1.260(6) .
O9 C23 1.233(7) .
O25 C54 1.252(6) .
N3 C34 1.482(6) .
N3 C32 1.484(6) .
N3 C31 1.494(6) .
N1 C9 1.471(6) .
N1 C11 1.489(6) .
N1 C8 1.495(6) .
O28 C62 1.238(7) .
O28 K4 2.560(4) 2_475
O19 C46 1.235(7) .
O19 K6 2.891(6) 2_576
N4 C37 1.481(7) .
N4 C36 1.491(6) .
N4 C39 1.491(6) .
O10 C30 1.239(7) .
O10 K6 2.697(5) 2_576
C53 C47 1.488(7) .
C47 C52 1.395(7) .
C47 C48 1.396(7) .
C12 C11 1.510(7) .
C12 C13 1.518(7) .
C12 H12A 0.9800 .
C1 C2 1.390(8) .
C1 C6 1.400(8) .
C1 C8 1.513(7) .
C55 C56 1.377(8) .
C55 C60 1.404(7) .
C55 C61 1.499(7) .
O17 C38 1.224(6) .
C35 C36 1.512(7) .
C35 C34 1.523(7) .
C35 H35A 0.9800 .
N2 C14 1.484(6) .
N2 C13 1.487(6) .
N2 C16 1.493(6) .
C54 C48 1.509(7) .
C56 C57 1.391(8) .
C56 H56A 0.9300 .
C52 C51 1.372(8) .
C52 H52A 0.9300 .
C46 C45 1.497(8) .
C19 C20 1.377(9) .
C19 C18 1.385(8) .
C19 H19A 0.9300 .
O29 C62 1.258(7) .
C33 C32 1.523(7) .
C38 C37 1.531(7) .
C23 C22 1.501(7) .
C17 C18 1.403(8) .
C17 C22 1.405(8) .
C17 C16 1.499(7) .
C60 C59 1.386(7) .
C60 C62 1.517(8) 2_475
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O2 C7 1.227(7) .
O2 K6 2.594(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C62 C60 1.517(8) 2_475
C15 O7 1.299(6) 2_475
C15 C14 1.527(7) 2_475
C15 K4 3.350(5) 2_475
C10 C9 1.518(7) .
C10 K5 3.291(6) 2_475
C22 C21 1.392(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C48 C49 1.395(8) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C59 C58 1.382(9) .
C59 H59A 0.9300 .
C45 C44 1.393(8) .
C45 C40 1.403(8) .
C31 C24 1.506(8) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C6 C5 1.403(8) .
C6 C7 1.493(8) .
C39 C40 1.511(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C2 C3 1.385(8) .
C2 H2A 0.9300 .
C20 C21 1.376(8) .
C20 H20A 0.9300 .
C14 C15 1.527(7) 2_475
C14 H14A 0.96(14) .
C14 H14B 1.00(14) .
C18 H18A 0.9300 .
C24 C25 1.389(8) .
C24 C29 1.394(9) .
C44 C43 1.367(9) .
C44 H44A 0.9300 .
C4 C5 1.375(9) .
C4 C3 1.379(9) .
C4 H4A 0.9300 .
C30 C29 1.501(8) .
C42 C43 1.384(9) .
C42 C41 1.401(8) .
C42 H42A 0.9300 .
C43 H43A 0.9300 .
C58 C57 1.386(9) .
C58 H58A 0.9300 .
C40 C41 1.390(8) .
C41 H41A 0.9300 .
C21 H21A 0.9300 .
C29 C28 1.384(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C3 H3A 0.9300 .
C57 H57A 0.9300 .
C5 H5A 0.9300 .
C26 C25 1.379(9) .
C26 C27 1.384(11) .
C26 H26A 0.9300 .
C49 C50 1.374(9) .
C49 H49A 0.9300 .
C25 H25A 0.9300 .
C51 C50 1.393(9) .
C51 H51A 0.9300 .
C50 H50A 0.9300 .
C28 C27 1.379(10) .
C28 H28A 0.9300 .
C27 H27A 0.9300 .
O43 K5 3.275(9) 2_475
O46 C70 1.215(14) .
O46 K6 2.700(10) .
C71 C70 1.451(17) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C70 C72 1.465(18) .
K6 O45B 1.761(16) .
K6 O39A 2.32(2) .
K6 O10 2.697(5) 2_576
K6 O45A 2.701(10) .
K6 O39B 2.82(2) .
K6 O45B 2.825(12) 2_576
K6 O19 2.891(6) 2_576
K6 O45A 3.062(11) 2_576
K6 K6 3.496(6) 2_576
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
O45A K6 3.062(11) 2_576
O45B K6 2.825(12) 2_576
O42B K5 2.800(9) 2_475
