#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015442.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_7015442
loop_
_publ_author_name
'Mason, Kevin'
'Gass, Ian A.'
'White, Fraser J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
'Tasker, Peter A.'
_publ_section_title
;
 Hexa- and octanuclear iron(III) salicylaldoxime clusters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2875
_journal_page_last               2881
_journal_paper_doi               10.1039/c0dt01593h
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ian gass'
_chemical_formula_moiety         '[C69 H87 Fe8 N7 O27] 4[CH3OH]'
_chemical_formula_sum            'C73 H103 Fe8 N7 O31'
_chemical_formula_weight         2021.43
_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
_audit_creation_date             06-11-12
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                108.435(2)
_cell_angle_beta                 98.275(2)
_cell_angle_gamma                105.150(2)
_cell_formula_units_Z            2
_cell_length_a                   16.2363(5)
_cell_length_b                   17.6493(6)
_cell_length_c                   18.6823(6)
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     4749.9(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            113796
_diffrn_reflns_theta_full        28.133
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         1.390
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       block
_exptl_crystal_F_000             1948
_exptl_crystal_recrystallization_method
;
grown from methanol
;
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.80
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.6171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         19878
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000470
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Quasi-Unit weights
W = 1.0 or 1./2F
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1600
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1600
_reflns_limit_h_max              22
_reflns_limit_h_min              -23
_reflns_limit_k_max              23
_reflns_limit_k_min              -25
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                9803
_reflns_number_total             27792
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.17871(6)
_oxford_structure_analysis_title 'eb6103 in P-1'
_cod_data_source_file            c0dt01593h.txt
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7015442
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Fe1 Fe 0.36907(5) 0.60318(5) 0.31562(5) 0.0296 1.0000 Uani . . . . . .
Fe2 Fe 0.29227(5) 0.67023(6) 0.21368(5) 0.0309 1.0000 Uani . . . . . .
Fe3 Fe 0.48331(5) 0.78410(5) 0.26942(5) 0.0321 1.0000 Uani . . . . . .
Fe4 Fe 0.48414(5) 0.59082(5) 0.19679(5) 0.0301 1.0000 Uani . . . . . .
Fe5 Fe 0.25474(5) 0.48888(6) 0.10524(5) 0.0316 1.0000 Uani . . . . . .
Fe6 Fe 0.17717(5) 0.47942(6) 0.25367(5) 0.0311 1.0000 Uani . . . . . .
Fe7 Fe 0.18716(5) 0.69363(6) 0.33584(5) 0.0327 1.0000 Uani . . . . . .
Fe8 Fe 0.39102(5) 0.78269(6) 0.43099(5) 0.0317 1.0000 Uani . . . . . .
C18 C 0.2654(4) 0.8825(4) 0.4117(3) 0.0406 1.0000 Uani . . . . . .
C28 C 0.2525(5) 0.9668(5) 0.4331(5) 0.0650 1.0000 Uani . . . . . .
O118 O 0.2019(3) 0.8192(3) 0.3662(2) 0.0420 1.0000 Uani . . . . . .
O128 O 0.3393(3) 0.8797(3) 0.4423(2) 0.0391 1.0000 Uani . . . . . .
C19 C 0.0611(4) 0.4324(4) 0.0901(3) 0.0374 1.0000 Uani . . . . . .
C29 C -0.0320(4) 0.3969(5) 0.0411(4) 0.0506 1.0000 Uani . . . . . .
O119 O 0.0715(3) 0.4384(3) 0.1596(2) 0.0374 1.0000 Uani . . . . . .
O129 O 0.1215(3) 0.4540(3) 0.0583(2) 0.0402 1.0000 Uani . . . . . .
N17 N 0.2605(3) 0.4667(3) -0.0212(3) 0.0385 1.0000 Uani . . . . . .
C217 C 0.3551(4) 0.4772(4) -0.0231(4) 0.0388 1.0000 Uani . . . . . .
C227 C 0.3975(4) 0.4568(4) 0.0424(3) 0.0377 1.0000 Uani . . . . . .
O237 O 0.3824(3) 0.5064(3) 0.1128(2) 0.0364 1.0000 Uani . . . . . .
C317 C 0.2350(4) 0.5368(4) -0.0341(4) 0.0425 1.0000 Uani . . . . . .
C327 C 0.2774(4) 0.6198(4) 0.0354(4) 0.0407 1.0000 Uani . . . . . .
O337 O 0.2617(3) 0.6039(3) 0.1024(2) 0.0343 1.0000 Uani . . . . . .
C417 C 0.2009(4) 0.3861(5) -0.0823(4) 0.0479 1.0000 Uani . . . . . .
C427 C 0.2197(6) 0.3084(5) -0.0788(4) 0.0616 1.0000 Uani . . . . . .
O437 O 0.1533(5) 0.2381(4) -0.1394(4) 0.0900 1.0000 Uani . . . . . .
N16 N 0.0429(3) 0.6815(4) 0.2984(3) 0.0402 1.0000 Uani . . . . . .
C216 C -0.0078(4) 0.5897(4) 0.2747(4) 0.0408 1.0000 Uani . . . . . .
C226 C 0.0430(4) 0.5491(4) 0.3158(4) 0.0421 1.0000 Uani . . . . . .
O236 O 0.1297(3) 0.5699(3) 0.3044(2) 0.0366 1.0000 Uani . . . . . .
C316 C 0.0421(4) 0.7062(5) 0.2289(4) 0.0437 1.0000 Uani . . . . . .
C326 C 0.0974(4) 0.6689(5) 0.1776(3) 0.0399 1.0000 Uani . . . . . .
O336 O 0.1820(2) 0.6889(3) 0.2262(2) 0.0360 1.0000 Uani . . . . . .
C416 C 0.0030(4) 0.7367(5) 0.3516(4) 0.0472 1.0000 Uani . . . . . .
C426 C -0.0016(4) 0.7267(5) 0.4275(4) 0.0535 1.0000 Uani . . . . . .
O436 O 0.0779(3) 0.7726(4) 0.4875(3) 0.0680 1.0000 Uani . . . . . .
N15 N 0.5122(3) 0.9222(4) 0.2864(3) 0.0417 1.0000 Uani . . . . . .
C215 C 0.4345(5) 0.9207(5) 0.2320(4) 0.0486 1.0000 Uani . . . . . .
C225 C 0.3506(4) 0.8604(4) 0.2335(4) 0.0460 1.0000 Uani . . . . . .
O235 O 0.3610(3) 0.7801(3) 0.2202(2) 0.0364 1.0000 Uani . . . . . .
C315 C 0.5139(5) 0.9681(4) 0.3699(4) 0.0460 1.0000 Uani . . . . . .
C325 C 0.5328(4) 0.9178(4) 0.4167(4) 0.0390 1.0000 Uani . . . . . .
O335 O 0.4731(3) 0.8334(3) 0.3784(2) 0.0337 1.0000 Uani . . . . . .
C415 C 0.5929(5) 0.9646(4) 0.2667(4) 0.0496 1.0000 Uani . . . . . .
C425 C 0.6781(5) 0.9684(5) 0.3165(5) 0.0563 1.0000 Uani . . . . . .
O435 O 0.7479(4) 1.0009(4) 0.2844(4) 0.0711 1.0000 Uani . . . . . .
N14 N 0.4499(3) 0.5379(3) 0.4232(3) 0.0376 1.0000 Uani . . . . . .
C214 C 0.5036(4) 0.6178(4) 0.4841(3) 0.0384 1.0000 Uani . . . . . .
C224 C 0.5215(4) 0.6861(4) 0.4521(3) 0.0329 1.0000 Uani . . . . . .
O234 O 0.4394(2) 0.6879(3) 0.4149(2) 0.0326 1.0000 Uani . . . . . .
C314 C 0.4945(4) 0.4915(4) 0.3719(4) 0.0370 1.0000 Uani . . . . . .
C324 C 0.4501(4) 0.4689(4) 0.2874(4) 0.0374 1.0000 Uani . . . . . .
O334 O 0.4467(3) 0.5430(3) 0.2751(2) 0.0318 1.0000 Uani . . . . . .
C414 C 0.3691(4) 0.4907(4) 0.4362(4) 0.0394 1.0000 Uani . . . . . .
C424 C 0.2956(4) 0.5251(4) 0.4195(3) 0.0345 1.0000 Uani . . . . . .
O434 O 0.2841(2) 0.5242(3) 0.3423(2) 0.0322 1.0000 Uani . . . . . .
O13 O 0.1154(3) 0.3966(3) 0.2913(3) 0.0386 1.0000 Uani . . . . . .
C23 C 0.1498(4) 0.3452(4) 0.3140(4) 0.0394 1.0000 Uani . . . . . .
C33 C 0.1335(4) 0.3305(4) 0.3809(4) 0.0449 1.0000 Uani . . . . . .
C43 C 0.1708(5) 0.2817(5) 0.4103(5) 0.0567 1.0000 Uani . . . . . .
C53 C 0.2261(6) 0.2444(5) 0.3729(5) 0.0650 1.0000 Uani . . . . . .
C63 C 0.2404(5) 0.2556(5) 0.3054(5) 0.0575 1.0000 Uani . . . . . .
C73 C 0.2032(4) 0.3043(4) 0.2738(4) 0.0436 1.0000 Uani . . . . . .
C83 C 0.2209(4) 0.3121(4) 0.2007(4) 0.0440 1.0000 Uani . U . . . .
N93 N 0.2167(3) 0.3762(3) 0.1855(3) 0.0337 1.0000 Uani . . . . . .
O103 O 0.2330(3) 0.3798(3) 0.1162(2) 0.0383 1.0000 Uani . . . . . .
C813 C 0.2464(6) 0.2435(5) 0.1478(5) 0.0634 1.0000 Uani . U . . . .
C823 C 0.1938(9) 0.1608(7) 0.1262(7) 0.1057 1.0000 Uani . U . . . .
C833 C 0.2210(11) 0.0947(8) 0.0832(8) 0.1337 1.0000 Uani . U . . . .
C843 C 0.3004(10) 0.1149(8) 0.0639(8) 0.1211 1.0000 Uani . U . . . .
C853 C 0.3533(8) 0.1933(7) 0.0877(6) 0.0859 1.0000 Uani . U . . . .
C863 C 0.3265(6) 0.2581(6) 0.1302(5) 0.0681 1.0000 Uani . U . . . .
O12 O 0.5639(3) 0.5275(3) 0.1768(2) 0.0371 1.0000 Uani . . . . . .
C22 C 0.6319(4) 0.5274(4) 0.2254(4) 0.0370 1.0000 Uani . . . . . .
C32 C 0.6513(4) 0.4519(4) 0.2114(4) 0.0438 1.0000 Uani . . . . . .
C42 C 0.7200(5) 0.4472(5) 0.2614(5) 0.0539 1.0000 Uani . . . . . .
C52 C 0.7721(5) 0.5175(5) 0.3254(5) 0.0581 1.0000 Uani . . . . . .
C62 C 0.7563(4) 0.5933(5) 0.3379(5) 0.0507 1.0000 Uani . . . . . .
C72 C 0.6861(4) 0.5996(4) 0.2892(4) 0.0385 1.0000 Uani . . . . . .
C82 C 0.6740(4) 0.6829(4) 0.3075(4) 0.0340 1.0000 Uani . . . . . .
N92 N 0.5992(3) 0.6899(3) 0.2793(3) 0.0335 1.0000 Uani . . . . . .
O102 O 0.5954(3) 0.7696(3) 0.3025(3) 0.0405 1.0000 Uani . . . . . .
C812 C 0.7469(4) 0.7619(4) 0.3598(4) 0.0403 1.0000 Uani . . . . . .
C822 C 0.7559(4) 0.7934(5) 0.4394(4) 0.0487 1.0000 Uani . . . . . .
C832 C 0.8225(5) 0.8665(5) 0.4866(5) 0.0580 1.0000 Uani . . . . . .
C842 C 0.8786(5) 0.9096(5) 0.4536(6) 0.0666 1.0000 Uani . . . . . .
C852 C 0.8706(5) 0.8795(6) 0.3745(7) 0.0751 1.0000 Uani . . . . . .
C862 C 0.8044(5) 0.8045(5) 0.3272(5) 0.0540 1.0000 Uani . . . . . .
O11 O 0.4641(3) 0.8412(3) 0.5356(2) 0.0372 1.0000 Uani . . . . . .
C21 C 0.4665(4) 0.8156(4) 0.5946(3) 0.0365 1.0000 Uani . . . . . .
C31 C 0.5488(4) 0.8436(5) 0.6495(4) 0.0438 1.0000 Uani . . . . . .
C41 C 0.5566(5) 0.8179(5) 0.7112(4) 0.0523 1.0000 Uani . . . . . .
C51 C 0.4862(5) 0.7628(6) 0.7210(5) 0.0611 1.0000 Uani . . . . . .
C61 C 0.4053(5) 0.7367(5) 0.6704(4) 0.0533 1.0000 Uani . . . . . .
C71 C 0.3935(4) 0.7626(4) 0.6076(3) 0.0380 1.0000 Uani . . . . . .
C81 C 0.3034(4) 0.7361(4) 0.5576(3) 0.0372 1.0000 Uani . . . . . .
N91 N 0.2927(3) 0.7367(3) 0.4883(3) 0.0346 1.0000 Uani . . . . . .
O101 O 0.2061(3) 0.7101(3) 0.4466(2) 0.0406 1.0000 Uani . . . . . .
C811 C 0.2270(4) 0.7092(4) 0.5907(4) 0.0389 1.0000 Uani . . . . . .
C821 C 0.2187(5) 0.7667(5) 0.6579(4) 0.0539 1.0000 Uani . . . . . .
C831 C 0.1508(5) 0.7434(6) 0.6908(5) 0.0616 1.0000 Uani . . . . . .
C841 C 0.0906(5) 0.6626(6) 0.6590(4) 0.0550 1.0000 Uani . . . . . .
C851 C 0.0981(4) 0.6048(5) 0.5919(5) 0.0517 1.0000 Uani . . . . . .
C861 C 0.1665(4) 0.6290(5) 0.5586(4) 0.0468 1.0000 Uani . . . . . .
O3 O 0.2611(2) 0.5486(3) 0.2139(2) 0.0306 1.0000 Uani . . . . . .
O7 O 0.3060(2) 0.6979(2) 0.3334(2) 0.0292 1.0000 Uani . . . . . .
O29 O 0.5168(3) 0.6459(3) 0.1174(2) 0.0377 1.0000 Uani . . . . . .
C30 C 0.5205(4) 0.7160(4) 0.1132(4) 0.0357 1.0000 Uani . . . . . .
O31 O 0.5109(3) 0.7770(3) 0.1650(3) 0.0412 1.0000 Uani . . . . . .
C865 C 0.5384(5) 0.7317(5) 0.0416(4) 0.0550 1.0000 Uani . . . . . .
O2 O 0.4186(2) 0.6660(2) 0.2434(2) 0.0294 1.0000 Uani . . . . . .
H281 H 0.3018 1.0077 0.4289 0.0861 1.0000 Uiso R . . . . .
H282 H 0.2453 0.9854 0.4851 0.0859 1.0000 Uiso R . . . . .
H283 H 0.1994 0.9617 0.3974 0.0858 1.0000 Uiso R . . . . .
H291 H -0.0439 0.4335 0.0161 0.0619 1.0000 Uiso R . . . . .
H292 H -0.0744 0.3899 0.0716 0.0619 1.0000 Uiso R . . . . .
H293 H -0.0419 0.3442 0.0028 0.0619 1.0000 Uiso R . . . . .
H2171 H 0.3837 0.5352 -0.0159 0.0410 1.0000 Uiso R . . . . .
H2172 H 0.3588 0.4418 -0.0732 0.0410 1.0000 Uiso R . . . . .
H2271 H 0.4596 0.4730 0.0461 0.0379 1.0000 Uiso R . . . . .
H2272 H 0.3738 0.3970 0.0335 0.0379 1.0000 Uiso R . . . . .
H3171 H 0.2482 0.5434 -0.0808 0.0481 1.0000 Uiso R . . . . .
H3172 H 0.1710 0.5219 -0.0413 0.0480 1.0000 Uiso R . . . . .
H3271 H 0.2519 0.6628 0.0287 0.0457 1.0000 Uiso R . . . . .
H3272 H 0.3398 0.6427 0.0417 0.0457 1.0000 Uiso R . . . . .
H4171 H 0.2033 0.3898 -0.1330 0.0439 1.0000 Uiso R . . . . .
H4172 H 0.1424 0.3833 -0.0741 0.0439 1.0000 Uiso R . . . . .
H4271 H 0.2779 0.3097 -0.0901 0.0641 1.0000 Uiso R . . . . .
H4272 H 0.2204 0.3022 -0.0283 0.0645 1.0000 Uiso R . . . . .
H2161 H -0.0633 0.5861 0.2885 0.0451 1.0000 Uiso R . . . . .
H2162 H -0.0185 0.5626 0.2186 0.0449 1.0000 Uiso R . . . . .
H2261 H 0.0471 0.5736 0.3723 0.0490 1.0000 Uiso R . . . . .
H2262 H 0.0147 0.4891 0.2974 0.0489 1.0000 Uiso R . . . . .
H3161 H 0.0636 0.7673 0.2474 0.0448 1.0000 Uiso R . . . . .
H3162 H -0.0184 0.6864 0.2000 0.0449 1.0000 Uiso R . . . . .
H3261 H 0.1024 0.6918 0.1370 0.0450 1.0000 Uiso R . . . . .
H3262 H 0.0716 0.6061 0.1528 0.0446 1.0000 Uiso R . . . . .
H4161 H 0.0356 0.7949 0.3616 0.0499 1.0000 Uiso R . . . . .
H4162 H -0.0566 0.7251 0.3227 0.0497 1.0000 Uiso R . . . . .
H4261 H -0.0496 0.7444 0.4438 0.0578 1.0000 Uiso R . . . . .
H4262 H -0.0142 0.6673 0.4186 0.0581 1.0000 Uiso R . . . . .
H2151 H 0.4286 0.9766 0.2477 0.0526 1.0000 Uiso R . . . . .
H2152 H 0.4423 0.9046 0.1794 0.0528 1.0000 Uiso R . . . . .
H2251 H 0.3369 0.8811 0.2821 0.0511 1.0000 Uiso R . . . . .
H2252 H 0.3039 0.8547 0.1920 0.0510 1.0000 Uiso R . . . . .
H3151 H 0.5601 1.0233 0.3912 0.0509 1.0000 Uiso R . . . . .
H3152 H 0.4581 0.9769 0.3740 0.0511 1.0000 Uiso R . . . . .
H3251 H 0.5216 0.9423 0.4681 0.0366 1.0000 Uiso R . . . . .
H3252 H 0.5916 0.9168 0.4218 0.0371 1.0000 Uiso R . . . . .
H4151 H 0.5946 1.0216 0.2727 0.0480 1.0000 Uiso R . . . . .
H4152 H 0.5893 0.9309 0.2132 0.0482 1.0000 Uiso R . . . . .
H4251 H 0.6877 1.0052 0.3703 0.0578 1.0000 Uiso R . . . . .
H4252 H 0.6774 0.9126 0.3145 0.0578 1.0000 Uiso R . . . . .
H2141 H 0.5583 0.6132 0.5075 0.0397 1.0000 Uiso R . . . . .
H2142 H 0.4730 0.6328 0.5250 0.0401 1.0000 Uiso R . . . . .
H2241 H 0.5564 0.7402 0.4940 0.0302 1.0000 Uiso R . . . . .
H2242 H 0.5552 0.6718 0.4128 0.0298 1.0000 Uiso R . . . . .
H3141 H 0.5545 0.5259 0.3813 0.0429 1.0000 Uiso R . . . . .
H3142 H 0.4924 0.4385 0.3789 0.0429 1.0000 Uiso R . . . . .
H3241 H 0.4842 0.4429 0.2550 0.0395 1.0000 Uiso R . . . . .
H3242 H 0.3908 0.4302 0.2741 0.0398 1.0000 Uiso R . . . . .
H4141 H 0.3796 0.4952 0.4905 0.0460 1.0000 Uiso R . . . . .
H4142 H 0.3516 0.4303 0.4011 0.0459 1.0000 Uiso R . . . . .
H4241 H 0.3103 0.5832 0.4564 0.0380 1.0000 Uiso R . . . . .
H4242 H 0.2409 0.4908 0.4248 0.0378 1.0000 Uiso R . . . . .
H331 H 0.0950 0.3551 0.4064 0.0526 1.0000 Uiso R . . . . .
H431 H 0.1614 0.2764 0.4572 0.0738 1.0000 Uiso R . . . . .
H531 H 0.2531 0.2112 0.3919 0.0830 1.0000 Uiso R . . . . .
H631 H 0.2783 0.2308 0.2811 0.0719 1.0000 Uiso R . . . . .
H8231 H 0.1425 0.1517 0.1439 0.1222 1.0000 Uiso R . . . . .
H8331 H 0.1836 0.0392 0.0658 0.1380 1.0000 Uiso R . . . . .
H8431 H 0.3165 0.0725 0.0298 0.1322 1.0000 Uiso R . . . . .
H8531 H 0.4106 0.2063 0.0817 0.1161 1.0000 Uiso R . . . . .
H8631 H 0.3626 0.3137 0.1458 0.0970 1.0000 Uiso R . . . . .
H321 H 0.6192 0.4060 0.1680 0.0494 1.0000 Uiso R . . . . .
H421 H 0.7281 0.3956 0.2544 0.0648 1.0000 Uiso R . . . . .
H521 H 0.8179 0.5154 0.3602 0.0638 1.0000 Uiso R . . . . .
H621 H 0.7937 0.6415 0.3783 0.0548 1.0000 Uiso R . . . . .
H8221 H 0.7168 0.7629 0.4603 0.0490 1.0000 Uiso R . . . . .
H8321 H 0.8273 0.8879 0.5407 0.0622 1.0000 Uiso R . . . . .
H8421 H 0.9217 0.9620 0.4846 0.0781 1.0000 Uiso R . . . . .
H8521 H 0.9098 0.9078 0.3526 0.0830 1.0000 Uiso R . . . . .
H8621 H 0.7972 0.7829 0.2731 0.0587 1.0000 Uiso R . . . . .
H311 H 0.5973 0.8805 0.6434 0.0449 1.0000 Uiso R . . . . .
H411 H 0.6118 0.8363 0.7445 0.0551 1.0000 Uiso R . . . . .
H511 H 0.4949 0.7418 0.7611 0.0808 1.0000 Uiso R . . . . .
H611 H 0.3567 0.6998 0.6765 0.0588 1.0000 Uiso R . . . . .
H8211 H 0.2610 0.8200 0.6804 0.0549 1.0000 Uiso R . . . . .
H8311 H 0.1431 0.7843 0.7345 0.0711 1.0000 Uiso R . . . . .
H8411 H 0.0458 0.6468 0.6819 0.0660 1.0000 Uiso R . . . . .
H8511 H 0.0585 0.5485 0.5704 0.0600 1.0000 Uiso R . . . . .
H8611 H 0.1691 0.5908 0.5117 0.0547 1.0000 Uiso R . . . . .
H8651 H 0.5164 0.7761 0.0373 0.0787 1.0000 Uiso R . . . . .
H8652 H 0.6008 0.7497 0.0479 0.0792 1.0000 Uiso R . . . . .
H8653 H 0.5116 0.6820 -0.0023 0.0789 1.0000 Uiso R . . . . .
H1 H 0.1159 0.7515 0.4727 0.0860 1.0000 Uiso R . . . . .
H8654 H 0.7971 1.0082 0.3120 0.0941 1.0000 Uiso R . . . . .
H8655 H 0.1903 0.2126 -0.1410 0.1053 1.0000 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O234 . Fe1 . O334 . 104.86(16) yes
O234 . Fe1 . O434 . 104.17(17) yes
O334 . Fe1 . O434 . 104.96(17) yes
O234 . Fe1 . O3 . 154.81(15) yes
O334 . Fe1 . O3 . 98.75(15) yes
O434 . Fe1 . O3 . 77.57(16) yes
O234 . Fe1 . O7 . 77.05(15) yes
O334 . Fe1 . O7 . 156.58(17) yes
O434 . Fe1 . O7 . 96.97(16) yes
O3 . Fe1 . O7 . 77.80(14) yes
O234 . Fe1 . O2 . 98.12(16) yes
O334 . Fe1 . O2 . 77.91(15) yes
O434 . Fe1 . O2 . 155.76(15) yes
O3 . Fe1 . O2 . 78.21(15) yes
O7 . Fe1 . O2 . 78.71(14) yes
O337 . Fe2 . O336 . 100.79(16) yes
O337 . Fe2 . O235 . 102.63(18) yes
O336 . Fe2 . O235 . 100.53(18) yes
O337 . Fe2 . O3 . 79.18(16) yes
O336 . Fe2 . O3 . 98.35(17) yes
O235 . Fe2 . O3 . 160.30(16) yes
O337 . Fe2 . O7 . 159.36(17) yes
O336 . Fe2 . O7 . 78.69(15) yes
O235 . Fe2 . O7 . 97.70(17) yes
O3 . Fe2 . O7 . 80.49(15) yes
O337 . Fe2 . O2 . 99.33(15) yes
O336 . Fe2 . O2 . 159.35(16) yes
O235 . Fe2 . O2 . 79.43(16) yes
O3 . Fe2 . O2 . 80.92(15) yes
O7 . Fe2 . O2 . 80.85(14) yes
N15 . Fe3 . O235 . 80.70(18) yes
N15 . Fe3 . O335 . 78.51(18) yes
O235 . Fe3 . O335 . 94.21(16) yes
N15 . Fe3 . O102 . 106.83(19) yes
O235 . Fe3 . O102 . 170.40(17) yes
O335 . Fe3 . O102 . 93.16(17) yes
N15 . Fe3 . O31 . 82.00(19) yes
O235 . Fe3 . O31 . 86.18(17) yes
O335 . Fe3 . O31 . 160.18(18) yes
O102 . Fe3 . O31 . 88.97(18) yes
N15 . Fe3 . O2 . 160.56(17) yes
O235 . Fe3 . O2 . 80.01(16) yes
O335 . Fe3 . O2 . 100.57(17) yes
O102 . Fe3 . O2 . 92.61(17) yes
O31 . Fe3 . O2 . 99.02(17) yes
O237 . Fe4 . O334 . 92.25(17) yes
O237 . Fe4 . O12 . 95.93(17) yes
O334 . Fe4 . O12 . 92.55(17) yes
O237 . Fe4 . N92 . 173.46(19) yes
O334 . Fe4 . N92 . 94.27(18) yes
O12 . Fe4 . N92 . 84.36(18) yes
O237 . Fe4 . O29 . 87.47(18) yes
O334 . Fe4 . O29 . 175.65(16) yes
O12 . Fe4 . O29 . 91.79(17) yes
N92 . Fe4 . O29 . 85.99(18) yes
O237 . Fe4 . O2 . 95.78(15) yes
O334 . Fe4 . O2 . 79.89(16) yes
O12 . Fe4 . O2 . 166.29(17) yes
N92 . Fe4 . O2 . 84.82(16) yes
O29 . Fe4 . O2 . 95.82(17) yes
O129 . Fe5 . N17 . 82.51(17) yes
O129 . Fe5 . O237 . 160.66(16) yes
N17 . Fe5 . O237 . 78.70(17) yes
O129 . Fe5 . O337 . 86.30(17) yes
N17 . Fe5 . O337 . 79.36(18) yes
O237 . Fe5 . O337 . 94.65(17) yes
O129 . Fe5 . O103 . 87.88(18) yes
N17 . Fe5 . O103 . 106.80(19) yes
O237 . Fe5 . O103 . 93.16(18) yes
O337 . Fe5 . O103 . 170.90(17) yes
O129 . Fe5 . O3 . 100.19(16) yes
N17 . Fe5 . O3 . 159.62(19) yes
O237 . Fe5 . O3 . 99.03(16) yes
O337 . Fe5 . O3 . 80.66(16) yes
O103 . Fe5 . O3 . 93.52(18) yes
O119 . Fe6 . O236 . 87.02(17) yes
O119 . Fe6 . O434 . 176.42(17) yes
O236 . Fe6 . O434 . 92.89(16) yes
O119 . Fe6 . O13 . 90.45(18) yes
O236 . Fe6 . O13 . 97.08(18) yes
O434 . Fe6 . O13 . 93.11(18) yes
O119 . Fe6 . N93 . 86.06(17) yes
O236 . Fe6 . N93 . 173.04(18) yes
O434 . Fe6 . N93 . 93.97(17) yes
O13 . Fe6 . N93 . 83.75(19) yes
O119 . Fe6 . O3 . 96.25(16) yes
O236 . Fe6 . O3 . 95.66(17) yes
O434 . Fe6 . O3 . 80.19(16) yes
O13 . Fe6 . O3 . 165.89(17) yes
N93 . Fe6 . O3 . 84.33(17) yes
O118 . Fe7 . N16 . 81.61(19) yes
O118 . Fe7 . O236 . 160.08(16) yes
N16 . Fe7 . O236 . 79.06(18) yes
O118 . Fe7 . O336 . 87.03(18) yes
N16 . Fe7 . O336 . 80.74(17) yes
O236 . Fe7 . O336 . 94.53(17) yes
O118 . Fe7 . O101 . 88.61(19) yes
N16 . Fe7 . O101 . 104.28(18) yes
O236 . Fe7 . O101 . 91.52(19) yes
O336 . Fe7 . O101 . 172.80(18) yes
O118 . Fe7 . O7 . 99.61(17) yes
N16 . Fe7 . O7 . 161.89(18) yes
O236 . Fe7 . O7 . 100.25(16) yes
O336 . Fe7 . O7 . 81.27(16) yes
O101 . Fe7 . O7 . 93.82(16) yes
O128 . Fe8 . O335 . 88.39(18) yes
O128 . Fe8 . O234 . 177.43(17) yes
O335 . Fe8 . O234 . 90.31(17) yes
O128 . Fe8 . O11 . 90.67(17) yes
O335 . Fe8 . O11 . 97.48(18) yes
O234 . Fe8 . O11 . 91.69(16) yes
O128 . Fe8 . N91 . 85.28(18) yes
O335 . Fe8 . N91 . 173.58(18) yes
O234 . Fe8 . N91 . 95.97(18) yes
O11 . Fe8 . N91 . 83.67(18) yes
O128 . Fe8 . O7 . 98.27(16) yes
O335 . Fe8 . O7 . 94.96(16) yes
O234 . Fe8 . O7 . 79.64(15) yes
O11 . Fe8 . O7 . 164.87(19) yes
N91 . Fe8 . O7 . 84.93(17) yes
C28 . C18 . O118 . 117.8(6) yes
C28 . C18 . O128 . 117.6(6) yes
O118 . C18 . O128 . 124.6(6) yes
C18 . C28 . H281 . 110.4 no
C18 . C28 . H282 . 110.6 no
H281 . C28 . H282 . 109.5 no
C18 . C28 . H283 . 108.5 no
H281 . C28 . H283 . 109.0 no
H282 . C28 . H283 . 108.7 no
Fe7 . O118 . C18 . 129.4(4) yes
Fe8 . O128 . C18 . 133.1(4) yes
C29 . C19 . O119 . 116.8(6) yes
C29 . C19 . O129 . 117.6(6) yes
O119 . C19 . O129 . 125.6(6) yes
C19 . C29 . H291 . 110.8 no
C19 . C29 . H292 . 112.1 no
H291 . C29 . H292 . 107.0 no
C19 . C29 . H293 . 110.9 no
H291 . C29 . H293 . 108.3 no
H292 . C29 . H293 . 107.6 no
Fe6 . O119 . C19 . 135.9(4) yes
Fe5 . O129 . C19 . 126.3(4) yes
Fe5 . N17 . C217 . 106.2(4) yes
Fe5 . N17 . C317 . 102.5(3) yes
C217 . N17 . C317 . 110.9(5) yes
Fe5 . N17 . C417 . 117.8(4) yes
C217 . N17 . C417 . 110.8(5) yes
C317 . N17 . C417 . 108.3(5) yes
N17 . C217 . C227 . 108.4(5) yes
N17 . C217 . H2171 . 107.8 no
C227 . C217 . H2171 . 110.2 no
N17 . C217 . H2172 . 110.6 no
C227 . C217 . H2172 . 111.9 no
H2171 . C217 . H2172 . 107.8 no
C217 . C227 . O237 . 108.2(5) yes
C217 . C227 . H2271 . 107.5 no
O237 . C227 . H2271 . 109.0 no
C217 . C227 . H2272 . 111.6 no
O237 . C227 . H2272 . 110.0 no
H2271 . C227 . H2272 . 110.5 no
C227 . O237 . Fe5 . 111.9(3) yes
C227 . O237 . Fe4 . 119.1(3) yes
Fe5 . O237 . Fe4 . 128.39(19) yes
N17 . C317 . C327 . 112.3(5) yes
N17 . C317 . H3171 . 111.2 no
C327 . C317 . H3171 . 110.5 no
N17 . C317 . H3172 . 107.3 no
C327 . C317 . H3172 . 107.6 no
H3171 . C317 . H3172 . 107.6 no
C317 . C327 . O337 . 107.5(5) yes
C317 . C327 . H3271 . 110.4 no
O337 . C327 . H3271 . 110.4 no
C317 . C327 . H3272 . 112.5 no
O337 . C327 . H3272 . 109.4 no
H3271 . C327 . H3272 . 106.6 no
C327 . O337 . Fe5 . 118.4(4) yes
C327 . O337 . Fe2 . 135.8(4) yes
Fe5 . O337 . Fe2 . 99.90(18) yes
N17 . C417 . C427 . 115.0(6) yes
N17 . C417 . H4171 . 108.3 no
C427 . C417 . H4171 . 110.1 no
N17 . C417 . H4172 . 104.6 no
C427 . C417 . H4172 . 109.1 no
H4171 . C417 . H4172 . 109.5 no
C417 . C427 . O437 . 106.4(7) yes
C417 . C427 . H4271 . 109.2 no
O437 . C427 . H4271 . 108.4 no
C417 . C427 . H4272 . 114.0 no
O437 . C427 . H4272 . 110.5 no
H4271 . C427 . H4272 . 108.2 no
C427 . O437 . H8655 . 86.8 no
Fe7 . N16 . C216 . 105.8(3) yes
Fe7 . N16 . C316 . 101.5(4) yes
C216 . N16 . C316 . 110.7(5) yes
Fe7 . N16 . C416 . 120.2(4) yes
C216 . N16 . C416 . 111.6(5) yes
C316 . N16 . C416 . 106.4(5) yes
N16 . C216 . C226 . 110.1(5) yes
N16 . C216 . H2161 . 107.4 no
C226 . C216 . H2161 . 110.7 no
N16 . C216 . H2162 . 108.7 no
C226 . C216 . H2162 . 110.5 no
H2161 . C216 . H2162 . 109.4 no
C216 . C226 . O236 . 107.7(5) yes
C216 . C226 . H2261 . 108.7 no
O236 . C226 . H2261 . 108.2 no
C216 . C226 . H2262 . 111.5 no
O236 . C226 . H2262 . 111.7 no
H2261 . C226 . H2262 . 108.9 no
C226 . O236 . Fe7 . 112.5(4) yes
C226 . O236 . Fe6 . 120.5(4) yes
Fe7 . O236 . Fe6 . 126.8(2) yes
N16 . C316 . C326 . 112.5(5) yes
N16 . C316 . H3161 . 107.8 no
C326 . C316 . H3161 . 110.7 no
N16 . C316 . H3162 . 106.9 no
C326 . C316 . H3162 . 110.2 no
H3161 . C316 . H3162 . 108.7 no
C316 . C326 . O336 . 107.5(5) yes
C316 . C326 . H3261 . 111.0 no
O336 . C326 . H3261 . 110.3 no
C316 . C326 . H3262 . 111.5 no
O336 . C326 . H3262 . 107.8 no
H3261 . C326 . H3262 . 108.6 no
C326 . O336 . Fe7 . 117.0(3) yes
C326 . O336 . Fe2 . 137.1(3) yes
Fe7 . O336 . Fe2 . 100.26(18) yes
N16 . C416 . C426 . 117.5(6) yes
N16 . C416 . H4161 . 107.8 no
C426 . C416 . H4161 . 108.9 no
N16 . C416 . H4162 . 106.7 no
C426 . C416 . H4162 . 108.1 no
H4161 . C416 . H4162 . 107.4 no
C416 . C426 . O436 . 114.2(6) yes
C416 . C426 . H4261 . 107.9 no
O436 . C426 . H4261 . 110.0 no
C416 . C426 . H4262 . 107.6 no
O436 . C426 . H4262 . 107.9 no
H4261 . C426 . H4262 . 109.2 no
C426 . O436 . H1 . 106.2 no
Fe3 . N15 . C215 . 102.6(4) yes
Fe3 . N15 . C315 . 106.6(4) yes
C215 . N15 . C315 . 111.3(5) yes
Fe3 . N15 . C415 . 117.8(4) yes
C215 . N15 . C415 . 107.9(5) yes
C315 . N15 . C415 . 110.4(5) yes
N15 . C215 . C225 . 111.6(6) yes
N15 . C215 . H2151 . 109.4 no
C225 . C215 . H2151 . 107.4 no
N15 . C215 . H2152 . 110.0 no
C225 . C215 . H2152 . 109.5 no
H2151 . C215 . H2152 . 108.9 no
C215 . C225 . O235 . 108.9(5) yes
C215 . C225 . H2251 . 110.1 no
O235 . C225 . H2251 . 110.5 no
C215 . C225 . H2252 . 108.7 no
O235 . C225 . H2252 . 108.4 no
H2251 . C225 . H2252 . 110.1 no
C225 . O235 . Fe3 . 114.6(4) yes
C225 . O235 . Fe2 . 137.7(4) yes
Fe3 . O235 . Fe2 . 100.09(18) yes
N15 . C315 . C325 . 109.3(5) yes
N15 . C315 . H3151 . 110.3 no
C325 . C315 . H3151 . 108.6 no
N15 . C315 . H3152 . 110.8 no
C325 . C315 . H3152 . 109.6 no
H3151 . C315 . H3152 . 108.2 no
C315 . C325 . O335 . 108.1(5) yes
C315 . C325 . H3251 . 108.1 no
O335 . C325 . H3251 . 108.7 no
C315 . C325 . H3252 . 111.6 no
O335 . C325 . H3252 . 109.2 no
H3251 . C325 . H3252 . 111.1 no
C325 . O335 . Fe3 . 110.9(4) yes
C325 . O335 . Fe8 . 120.7(4) yes
Fe3 . O335 . Fe8 . 128.3(2) yes
N15 . C415 . C425 . 113.7(6) yes
N15 . C415 . H4151 . 109.0 no
C425 . C415 . H4151 . 108.9 no
N15 . C415 . H4152 . 106.7 no
C425 . C415 . H4152 . 106.9 no
H4151 . C415 . H4152 . 111.7 no
C415 . C425 . O435 . 106.8(6) yes
C415 . C425 . H4251 . 110.6 no
O435 . C425 . H4251 . 110.1 no
C415 . C425 . H4252 . 111.4 no
O435 . C425 . H4252 . 108.3 no
H4251 . C425 . H4252 . 109.6 no
C425 . O435 . H8654 . 110.8 no
C214 . N14 . C314 . 117.4(5) yes
C214 . N14 . C414 . 118.1(5) yes
C314 . N14 . C414 . 118.6(5) yes
N14 . C214 . C224 . 110.3(5) yes
N14 . C214 . H2141 . 110.1 no
C224 . C214 . H2141 . 110.3 no
N14 . C214 . H2142 . 109.9 no
C224 . C214 . H2142 . 108.5 no
H2141 . C214 . H2142 . 107.7 no
C214 . C224 . O234 . 108.4(5) yes
C214 . C224 . H2241 . 109.8 no
O234 . C224 . H2241 . 112.4 no
C214 . C224 . H2242 . 107.9 no
O234 . C224 . H2242 . 108.9 no
H2241 . C224 . H2242 . 109.4 no
C224 . O234 . Fe8 . 130.2(3) yes
C224 . O234 . Fe1 . 122.3(3) yes
Fe8 . O234 . Fe1 . 105.22(17) yes
N14 . C314 . C324 . 110.5(5) yes
N14 . C314 . H3141 . 110.0 no
C324 . C314 . H3141 . 107.6 no
N14 . C314 . H3142 . 111.3 no
C324 . C314 . H3142 . 107.0 no
H3141 . C314 . H3142 . 110.4 no
C314 . C324 . O334 . 109.4(5) yes
C314 . C324 . H3241 . 108.7 no
O334 . C324 . H3241 . 109.5 no
C314 . C324 . H3242 . 110.5 no
O334 . C324 . H3242 . 109.0 no
H3241 . C324 . H3242 . 109.7 no
C324 . O334 . Fe4 . 132.0(3) yes
C324 . O334 . Fe1 . 122.3(3) yes
Fe4 . O334 . Fe1 . 103.63(18) yes
N14 . C414 . C424 . 110.9(5) yes
N14 . C414 . H4141 . 109.1 no
C424 . C414 . H4141 . 108.8 no
N14 . C414 . H4142 . 108.9 no
C424 . C414 . H4142 . 109.2 no
H4141 . C414 . H4142 . 109.8 no
C414 . C424 . O434 . 109.1(5) yes
C414 . C424 . H4241 . 109.8 no
O434 . C424 . H4241 . 109.5 no
C414 . C424 . H4242 . 110.4 no
O434 . C424 . H4242 . 109.3 no
H4241 . C424 . H4242 . 108.7 no
C424 . O434 . Fe6 . 132.0(3) yes
C424 . O434 . Fe1 . 121.1(4) yes
Fe6 . O434 . Fe1 . 104.14(18) yes
Fe6 . O13 . C23 . 124.3(4) yes
O13 . C23 . C33 . 119.0(6) yes
O13 . C23 . C73 . 123.0(6) yes
C33 . C23 . C73 . 118.0(6) yes
C23 . C33 . C43 . 122.3(7) yes
C23 . C33 . H331 . 118.4 no
C43 . C33 . H331 . 119.3 no
C33 . C43 . C53 . 119.8(7) yes
C33 . C43 . H431 . 119.8 no
C53 . C43 . H431 . 120.3 no
C43 . C53 . C63 . 118.8(8) yes
C43 . C53 . H531 . 121.8 no
C63 . C53 . H531 . 119.4 no
C53 . C63 . C73 . 122.9(7) yes
C53 . C63 . H631 . 118.1 no
C73 . C63 . H631 . 119.0 no
C23 . C73 . C63 . 118.1(7) yes
C23 . C73 . C83 . 122.4(6) yes
C63 . C73 . C83 . 119.5(6) yes
C73 . C83 . N93 . 120.2(6) yes
C73 . C83 . C813 . 117.6(6) yes
N93 . C83 . C813 . 122.2(6) yes
Fe6 . N93 . C83 . 127.0(4) yes
Fe6 . N93 . O103 . 115.1(4) yes
C83 . N93 . O103 . 117.8(5) yes
N93 . O103 . Fe5 . 116.8(3) yes
C83 . C813 . C823 . 118.8(8) yes
C83 . C813 . C863 . 122.4(8) yes
C823 . C813 . C863 . 118.0(8) yes
C813 . C823 . C833 . 119.9(12) yes
C813 . C823 . H8231 . 116.9 no
C833 . C823 . H8231 . 123.1 no
C823 . C833 . C843 . 118.5(13) yes
C823 . C833 . H8331 . 119.6 no
C843 . C833 . H8331 . 121.7 no
C833 . C843 . C853 . 122.1(11) yes
C833 . C843 . H8431 . 120.1 no
C853 . C843 . H8431 . 117.6 no
C843 . C853 . C863 . 119.1(11) yes
C843 . C853 . H8531 . 122.1 no
C863 . C853 . H8531 . 118.4 no
C853 . C863 . C813 . 122.2(10) yes
C853 . C863 . H8631 . 119.7 no
C813 . C863 . H8631 . 118.1 no
Fe4 . O12 . C22 . 129.7(4) yes
O12 . C22 . C32 . 118.3(6) yes
O12 . C22 . C72 . 123.0(6) yes
C32 . C22 . C72 . 118.7(6) yes
C22 . C32 . C42 . 121.0(7) yes
C22 . C32 . H321 . 119.1 no
C42 . C32 . H321 . 119.9 no
C32 . C42 . C52 . 120.5(7) yes
C32 . C42 . H421 . 119.8 no
C52 . C42 . H421 . 119.4 no
C42 . C52 . C62 . 119.2(7) yes
C42 . C52 . H521 . 121.9 no
C62 . C52 . H521 . 118.9 no
C52 . C62 . C72 . 121.5(7) yes
C52 . C62 . H621 . 119.5 no
C72 . C62 . H621 . 118.9 no
C62 . C72 . C22 . 119.0(6) yes
C62 . C72 . C82 . 117.7(6) yes
C22 . C72 . C82 . 123.3(6) yes
C72 . C82 . N92 . 121.0(5) yes
C72 . C82 . C812 . 120.8(5) yes
N92 . C82 . C812 . 118.2(5) yes
Fe4 . N92 . C82 . 127.8(4) yes
Fe4 . N92 . O102 . 116.9(3) yes
C82 . N92 . O102 . 115.3(5) yes
N92 . O102 . Fe3 . 117.7(3) yes
C82 . C812 . C822 . 121.2(6) yes
C82 . C812 . C862 . 118.8(7) yes
C822 . C812 . C862 . 119.9(7) yes
C812 . C822 . C832 . 120.6(7) yes
C812 . C822 . H8221 . 118.5 no
C832 . C822 . H8221 . 120.9 no
C822 . C832 . C842 . 119.2(8) yes
C822 . C832 . H8321 . 119.9 no
C842 . C832 . H8321 . 120.9 no
C832 . C842 . C852 . 121.1(8) yes
C832 . C842 . H8421 . 120.3 no
C852 . C842 . H8421 . 118.6 no
C842 . C852 . C862 . 119.6(8) yes
C842 . C852 . H8521 . 120.8 no
C862 . C852 . H8521 . 119.6 no
C852 . C862 . C812 . 119.6(8) yes
C852 . C862 . H8621 . 121.2 no
C812 . C862 . H8621 . 119.1 no
Fe8 . O11 . C21 . 128.7(4) yes
O11 . C21 . C31 . 117.6(6) yes
O11 . C21 . C71 . 124.9(5) yes
C31 . C21 . C71 . 117.5(6) yes
C21 . C31 . C41 . 120.8(7) yes
C21 . C31 . H311 . 119.2 no
C41 . C31 . H311 . 120.0 no
C31 . C41 . C51 . 121.3(7) yes
C31 . C41 . H411 . 117.9 no
C51 . C41 . H411 . 120.7 no
C41 . C51 . C61 . 119.2(7) yes
C41 . C51 . H511 . 119.3 no
C61 . C51 . H511 . 121.5 no
C51 . C61 . C71 . 121.7(7) yes
C51 . C61 . H611 . 120.4 no
C71 . C61 . H611 . 117.9 no
C21 . C71 . C61 . 119.5(6) yes
C21 . C71 . C81 . 121.5(6) yes
C61 . C71 . C81 . 119.0(6) yes
C71 . C81 . N91 . 120.2(6) yes
C71 . C81 . C811 . 117.9(5) yes
N91 . C81 . C811 . 122.0(5) yes
Fe8 . N91 . C81 . 129.0(4) yes
Fe8 . N91 . O101 . 115.5(4) yes
C81 . N91 . O101 . 115.4(5) yes
N91 . O101 . Fe7 . 116.4(3) yes
C81 . C811 . C821 . 118.6(6) yes
C81 . C811 . C861 . 122.4(6) yes
C821 . C811 . C861 . 118.9(6) yes
C811 . C821 . C831 . 120.1(7) yes
C811 . C821 . H8211 . 118.6 no
C831 . C821 . H8211 . 121.3 no
C821 . C831 . C841 . 120.9(7) yes
C821 . C831 . H8311 . 119.6 no
C841 . C831 . H8311 . 119.4 no
C831 . C841 . C851 . 119.5(7) yes
C831 . C841 . H8411 . 120.6 no
C851 . C841 . H8411 . 119.9 no
C841 . C851 . C861 . 119.3(7) yes
C841 . C851 . H8511 . 120.4 no
C861 . C851 . H8511 . 120.3 no
C851 . C861 . C811 . 121.3(7) yes
C851 . C861 . H8611 . 118.8 no
C811 . C861 . H8611 . 119.8 no
Fe1 . O3 . Fe2 . 84.71(14) yes
Fe1 . O3 . Fe6 . 97.60(16) yes
Fe2 . O3 . Fe6 . 136.09(19) yes
Fe1 . O3 . Fe5 . 131.27(18) yes
Fe2 . O3 . Fe5 . 98.30(17) yes
Fe6 . O3 . Fe5 . 111.63(19) yes
Fe1 . O7 . Fe2 . 84.27(13) yes
Fe1 . O7 . Fe8 . 97.70(16) yes
Fe2 . O7 . Fe8 . 136.3(2) yes
Fe1 . O7 . Fe7 . 132.3(2) yes
Fe2 . O7 . Fe7 . 97.91(16) yes
Fe8 . O7 . Fe7 . 111.43(17) yes
Fe4 . O29 . C30 . 133.5(4) yes
O29 . C30 . O31 . 125.7(6) yes
O29 . C30 . C865 . 119.0(6) yes
O31 . C30 . C865 . 115.4(6) yes
Fe3 . O31 . C30 . 129.3(4) yes
C30 . C865 . H8651 . 108.5 no
C30 . C865 . H8652 . 107.9 no
H8651 . C865 . H8652 . 109.2 no
C30 . C865 . H8653 . 109.9 no
H8651 . C865 . H8653 . 111.2 no
H8652 . C865 . H8653 . 109.9 no
Fe1 . O2 . Fe2 . 85.46(14) yes
Fe1 . O2 . Fe4 . 97.85(17) yes
Fe2 . O2 . Fe4 . 135.20(19) yes
Fe1 . O2 . Fe3 . 129.73(19) yes
Fe2 . O2 . Fe3 . 98.49(16) yes
Fe4 . O2 . Fe3 . 112.25(18) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 . O234 . 1.930(4) yes
Fe1 . O334 . 1.937(4) yes
Fe1 . O434 . 1.931(4) yes
Fe1 . O3 . 2.148(4) yes
Fe1 . O7 . 2.144(4) yes
Fe1 . O2 . 2.120(4) yes
Fe2 . O337 . 1.950(4) yes
Fe2 . O336 . 1.937(4) yes
Fe2 . O235 . 1.924(4) yes
Fe2 . O3 . 2.075(4) yes
Fe2 . O7 . 2.097(4) yes
Fe2 . O2 . 2.073(4) yes
Fe3 . N15 . 2.265(6) yes
Fe3 . O235 . 2.039(4) yes
Fe3 . O335 . 1.995(4) yes
Fe3 . O102 . 1.944(4) yes
Fe3 . O31 . 2.038(4) yes
Fe3 . O2 . 1.936(4) yes
Fe4 . O237 . 1.975(4) yes
Fe4 . O334 . 1.998(4) yes
Fe4 . O12 . 1.923(4) yes
Fe4 . N92 . 2.164(5) yes
Fe4 . O29 . 2.073(4) yes
Fe4 . O2 . 1.981(4) yes
Fe5 . O129 . 2.060(4) yes
Fe5 . N17 . 2.289(5) yes
Fe5 . O237 . 1.992(4) yes
Fe5 . O337 . 2.022(4) yes
Fe5 . O103 . 1.946(5) yes
Fe5 . O3 . 1.943(4) yes
Fe6 . O119 . 2.058(4) yes
Fe6 . O236 . 1.984(4) yes
Fe6 . O434 . 2.002(4) yes
Fe6 . O13 . 1.930(4) yes
Fe6 . N93 . 2.175(5) yes
Fe6 . O3 . 1.973(4) yes
Fe7 . O118 . 2.044(5) yes
Fe7 . N16 . 2.279(5) yes
Fe7 . O236 . 1.988(4) yes
Fe7 . O336 . 2.011(4) yes
Fe7 . O101 . 1.962(4) yes
Fe7 . O7 . 1.919(4) yes
Fe8 . O128 . 2.062(4) yes
Fe8 . O335 . 1.963(4) yes
Fe8 . O234 . 1.986(4) yes
Fe8 . O11 . 1.926(4) yes
Fe8 . N91 . 2.173(5) yes
Fe8 . O7 . 1.985(4) yes
C18 . C28 . 1.492(9) yes
C18 . O118 . 1.257(7) yes
C18 . O128 . 1.273(7) yes
C28 . H281 . 0.959 no
C28 . H282 . 0.957 no
C28 . H283 . 0.976 no
C19 . C29 . 1.502(8) yes
C19 . O119 . 1.252(7) yes
C19 . O129 . 1.256(7) yes
C29 . H291 . 0.949 no
C29 . H292 . 0.963 no
C29 . H293 . 0.932 no
N17 . C217 . 1.505(7) yes
N17 . C317 . 1.479(8) yes
N17 . C417 . 1.483(8) yes
C217 . C227 . 1.506(9) yes
C217 . H2171 . 0.964 no
C217 . H2172 . 0.968 no
C227 . O237 . 1.425(6) yes
C227 . H2271 . 0.960 no
C227 . H2272 . 0.974 no
C317 . C327 . 1.524(9) yes
C317 . H3171 . 0.962 no
C317 . H3172 . 0.981 no
C327 . O337 . 1.409(7) yes
C327 . H3271 . 0.985 no
C327 . H3272 . 0.962 no
C417 . C427 . 1.499(11) yes
C417 . H4171 . 0.974 no
C417 . H4172 . 0.975 no
C427 . O437 . 1.430(9) yes
C427 . H4271 . 0.993 no
C427 . H4272 . 0.982 no
O437 . H8655 . 0.838 no
N16 . C216 . 1.497(8) yes
N16 . C316 . 1.493(8) yes
N16 . C416 . 1.503(7) yes
C216 . C226 . 1.504(9) yes
C216 . H2161 . 0.964 no
C216 . H2162 . 0.972 no
C226 . O236 . 1.425(7) yes
C226 . H2261 . 0.990 no
C226 . H2262 . 0.959 no
C316 . C326 . 1.521(8) yes
C316 . H3161 . 0.968 no
C316 . H3162 . 0.964 no
C326 . O336 . 1.421(6) yes
C326 . H3261 . 0.969 no
C326 . H3262 . 0.998 no
C416 . C426 . 1.495(10) yes
C416 . H4161 . 0.967 no
C416 . H4162 . 0.972 no
C426 . O436 . 1.428(8) yes
C426 . H4261 . 0.966 no
C426 . H4262 . 0.968 no
O436 . H1 . 0.838 no
N15 . C215 . 1.491(8) yes
N15 . C315 . 1.506(8) yes
N15 . C415 . 1.487(9) yes
C215 . C225 . 1.503(10) yes
C215 . H2151 . 0.973 no
C215 . H2152 . 0.970 no
C225 . O235 . 1.420(8) yes
C225 . H2251 . 0.947 no
C225 . H2252 . 0.961 no
C315 . C325 . 1.484(9) yes
C315 . H3151 . 0.978 no
C315 . H3152 . 0.968 no
C325 . O335 . 1.429(7) yes
C325 . H3251 . 0.986 no
C325 . H3252 . 0.951 no
C415 . C425 . 1.525(10) yes
C415 . H4151 . 0.970 no
C415 . H4152 . 0.972 no
C425 . O435 . 1.431(9) yes
C425 . H4251 . 0.972 no
C425 . H4252 . 0.970 no
O435 . H8654 . 0.839 no
N14 . C214 . 1.448(8) yes
N14 . C314 . 1.459(7) yes
N14 . C414 . 1.457(8) yes
C214 . C224 . 1.490(9) yes
C214 . H2141 . 0.967 no
C214 . H2142 . 0.975 no
C224 . O234 . 1.424(6) yes
C224 . H2241 . 0.982 no
C224 . H2242 . 0.986 no
C314 . C324 . 1.514(8) yes
C314 . H3141 . 0.961 no
C314 . H3142 . 0.977 no
C324 . O334 . 1.411(7) yes
C324 . H3241 . 0.968 no
C324 . H3242 . 0.968 no
C414 . C424 . 1.512(8) yes
C414 . H4141 . 0.978 no
C414 . H4142 . 0.996 no
C424 . O434 . 1.423(7) yes
C424 . H4241 . 0.979 no
C424 . H4242 . 0.973 no
O13 . C23 . 1.326(8) yes
C23 . C33 . 1.402(9) yes
C23 . C73 . 1.417(9) yes
C33 . C43 . 1.373(10) yes
C33 . H331 . 0.951 no
C43 . C53 . 1.388(11) yes
C43 . H431 . 0.940 no
C53 . C63 . 1.378(11) yes
C53 . H531 . 0.941 no
C63 . C73 . 1.394(10) yes
C63 . H631 . 0.934 no
C73 . C83 . 1.476(10) yes
C83 . N93 . 1.267(8) yes
C83 . C813 . 1.496(9) yes
N93 . O103 . 1.375(6) yes
C813 . C823 . 1.378(13) yes
C813 . C863 . 1.367(12) yes
C823 . C833 . 1.406(15) yes
C823 . H8231 . 0.935 no
C833 . C843 . 1.377(18) yes
C833 . H8331 . 0.930 no
C843 . C853 . 1.316(16) yes
C843 . H8431 . 0.939 no
C853 . C863 . 1.383(11) yes
C853 . H8531 . 0.929 no
C863 . H8631 . 0.929 no
O12 . C22 . 1.325(7) yes
C22 . C32 . 1.401(9) yes
C22 . C72 . 1.404(9) yes
C32 . C42 . 1.386(9) yes
C32 . H321 . 0.909 no
C42 . C52 . 1.381(11) yes
C42 . H421 . 0.925 no
C52 . C62 . 1.382(10) yes
C52 . H521 . 0.932 no
C62 . C72 . 1.405(9) yes
C62 . H621 . 0.924 no
C72 . C82 . 1.473(9) yes
C82 . N92 . 1.304(7) yes
C82 . C812 . 1.497(8) yes
N92 . O102 . 1.356(6) yes
C812 . C822 . 1.383(10) yes
C812 . C862 . 1.376(10) yes
C822 . C832 . 1.375(10) yes
C822 . H8221 . 0.934 no
C832 . C842 . 1.372(12) yes
C832 . H8321 . 0.943 no
C842 . C852 . 1.376(13) yes
C842 . H8421 . 0.942 no
C852 . C862 . 1.390(11) yes
C852 . H8521 . 0.928 no
C862 . H8621 . 0.938 no
O11 . C21 . 1.316(8) yes
C21 . C31 . 1.422(8) yes
C21 . C71 . 1.410(9) yes
C31 . C41 . 1.368(10) yes
C31 . H311 . 0.928 no
C41 . C51 . 1.372(11) yes
C41 . H411 . 0.926 no
C51 . C61 . 1.372(10) yes
C51 . H511 . 0.944 no
C61 . C71 . 1.393(9) yes
C61 . H611 . 0.930 no
C71 . C81 . 1.484(8) yes
C81 . N91 . 1.285(8) yes
C81 . C811 . 1.498(8) yes
N91 . O101 . 1.383(6) yes
C811 . C821 . 1.391(9) yes
C811 . C861 . 1.376(9) yes
C821 . C831 . 1.372(10) yes
C821 . H8211 . 0.928 no
C831 . C841 . 1.382(11) yes
C831 . H8311 . 0.953 no
C841 . C851 . 1.388(10) yes
C841 . H8411 . 0.923 no
C851 . C861 . 1.387(9) yes
C851 . H8511 . 0.949 no
C861 . H8611 . 0.936 no
O29 . C30 . 1.251(7) yes
C30 . O31 . 1.260(7) yes
C30 . C865 . 1.502(9) yes
C865 . H8651 . 0.962 no
C865 . H8652 . 0.957 no
C865 . H8653 . 0.935 no
