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#$Date: 2022-07-28 01:46:52 +0300 (Thu, 28 Jul 2022) $
#$Revision: 276968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710809.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_7710809
loop_
_publ_author_name
'Akhtar, Muhammad Nadeem'
'Bikas, Rahman'
'AlDamen, Murad A.'
'Shaghaghi, Zohreh'
'Shahid, M.'
'Sokolov, Andrei'
_publ_section_title
;
 A new hexanuclear Fe(III) nanocluster: Synthesis, structure, magnetic
 properties, and efficient activity as a precatalyst in water oxidation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01822E
_journal_year                    2022
_chemical_formula_sum            'C48 H88 Fe6 N10 O20 S4'
_chemical_formula_weight         1588.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-20 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.997(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5565(10)
_cell_length_b                   13.6140(6)
_cell_length_c                   26.1065(14)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.23
_cell_volume                     6948.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            92301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             3304
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.646
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         12938
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0321P)²+45.4609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9450
_reflns_number_total             12938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01822e2.cif
_cod_data_source_block           Fe6_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710809
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23046(4) 0.31088(5) 0.19768(3) 0.01195(17) Uani 1 1 d . . . . .
Fe2 Fe 0.33244(4) 0.47202(5) 0.29616(3) 0.01310(17) Uani 1 1 d . . . . .
Fe3 Fe 0.16856(4) 0.07409(5) 0.21130(3) 0.01385(17) Uani 1 1 d . . . . .
Fe4 Fe 0.26960(4) 0.23639(5) 0.30873(3) 0.01223(17) Uani 1 1 d . . . . .
Fe5 Fe 0.32626(4) 0.11193(5) 0.22557(3) 0.01409(17) Uani 1 1 d D . . . .
Fe6 Fe 0.17400(4) 0.43578(5) 0.28062(3) 0.01425(17) Uani 1 1 d D . . . .
S1 S 0.44580(9) 0.76150(12) 0.38877(7) 0.0340(4) Uani 1 1 d . . . . .
S2 S 0.54929(7) 0.30817(12) 0.35848(7) 0.0287(4) Uani 1 1 d . . . . .
S3 S -0.04206(8) 0.24223(12) 0.13579(7) 0.0337(4) Uani 1 1 d . . . . .
S4 S 0.06161(9) -0.21172(11) 0.11319(7) 0.0310(4) Uani 1 1 d . . . . .
O1 O 0.27392(17) 0.3610(2) 0.27231(14) 0.0133(7) Uani 1 1 d . . . . .
O2 O 0.22650(17) 0.1867(2) 0.23430(14) 0.0134(7) Uani 1 1 d . . . . .
O3 O 0.25158(18) 0.4321(3) 0.16053(14) 0.0172(8) Uani 1 1 d . . . . .
O4 O 0.17037(18) 0.2654(3) 0.12576(14) 0.0168(8) Uani 1 1 d . . . . .
O5 O 0.14779(17) 0.3827(3) 0.20714(14) 0.0161(8) Uani 1 1 d . . . . .
O6 O 0.31445(17) 0.2436(3) 0.18947(14) 0.0157(8) Uani 1 1 d . . . . .
O7 O 0.33380(18) 0.5161(3) 0.22102(14) 0.0171(8) Uani 1 1 d . . . . .
O8 O 0.33885(19) 0.4443(3) 0.37556(15) 0.0196(8) Uani 1 1 d . . . . .
O9 O 0.16389(19) 0.1013(3) 0.13231(15) 0.0194(8) Uani 1 1 d . . . . .
O10 O 0.25862(18) 0.0087(3) 0.22604(15) 0.0181(8) Uani 1 1 d . . . . .
O11 O 0.16582(18) 0.0321(3) 0.28625(15) 0.0182(8) Uani 1 1 d . . . . .
O12 O 0.18448(18) 0.3041(3) 0.31551(15) 0.0176(8) Uani 1 1 d . . . . .
O13 O 0.35287(17) 0.1663(3) 0.29880(14) 0.0146(8) Uani 1 1 d . . . . .
O14 O 0.32862(18) 0.2820(3) 0.38068(14) 0.0182(8) Uani 1 1 d . . . . .
O15 O 0.24943(18) 0.1157(3) 0.34625(15) 0.0187(8) Uani 1 1 d . . . . .
O16 O 0.3135(2) 0.0410(3) 0.15087(16) 0.0255(9) Uani 1 1 d D . . . .
H16 H 0.2809(19) 0.005(4) 0.1305(16) 0.038 Uiso 1 1 d D U . . .
O17 O 0.24300(18) 0.5387(3) 0.28276(15) 0.0187(8) Uani 1 1 d . . . . .
O18 O 0.1841(2) 0.5041(3) 0.35560(16) 0.0268(9) Uani 1 1 d D . . . .
H18 H 0.215(2) 0.544(4) 0.3757(16) 0.040 Uiso 1 1 d D U . . .
N1 N 0.3817(2) 0.6041(3) 0.32502(19) 0.0219(11) Uani 1 1 d . . . . .
N2 N 0.4242(2) 0.4017(3) 0.31104(19) 0.0197(10) Uani 1 1 d . . . . .
N3 N 0.0767(2) 0.1446(3) 0.19456(19) 0.0198(10) Uani 1 1 d . . . . .
N4 N 0.1206(2) -0.0576(3) 0.18255(19) 0.0209(10) Uani 1 1 d . . . . .
N5 N 0.4269(2) 0.1313(3) 0.20786(18) 0.0195(10) Uani 1 1 d . . . . .
N6 N 0.3907(2) -0.0123(3) 0.27056(18) 0.0182(10) Uani 1 1 d . . . . .
N7 N 0.1111(2) 0.5621(3) 0.23585(18) 0.0194(10) Uani 1 1 d . . . . .
N8 N 0.0715(2) 0.4141(3) 0.29552(18) 0.0182(10) Uani 1 1 d . . . . .
C1 C 0.2932(3) 0.5023(4) 0.1743(2) 0.0148(11) Uani 1 1 d . . . . .
C2 C 0.2973(3) 0.5741(4) 0.1302(2) 0.0212(12) Uani 1 1 d . . . . .
C3 C 0.3003(4) 0.6794(4) 0.1501(3) 0.0351(16) Uani 1 1 d . . . . .
H3A H 0.256753 0.696438 0.155944 0.053 Uiso 1 1 calc R U . . .
H3B H 0.308487 0.723785 0.123216 0.053 Uiso 1 1 calc R U . . .
H3C H 0.337489 0.686017 0.184106 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2358(4) 0.5623(6) 0.0801(3) 0.050(2) Uani 1 1 d . . . . .
H4A H 0.235540 0.495812 0.065601 0.075 Uiso 1 1 calc R U . . .
H4B H 0.238622 0.610409 0.052892 0.075 Uiso 1 1 calc R U . . .
H4C H 0.193690 0.573082 0.089358 0.075 Uiso 1 1 calc R U . . .
C5 C 0.3634(3) 0.5507(5) 0.1172(3) 0.0334(15) Uani 1 1 d . . . . .
H5A H 0.402669 0.559189 0.149604 0.050 Uiso 1 1 calc R U . . .
H5B H 0.367831 0.595241 0.088940 0.050 Uiso 1 1 calc R U . . .
H5C H 0.361913 0.482659 0.104568 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1523(3) 0.1812(4) 0.1064(2) 0.0164(11) Uani 1 1 d . . . . .
C7 C 0.1146(3) 0.1760(4) 0.0459(2) 0.0272(14) Uani 1 1 d . . . . .
C8 C 0.0727(4) 0.2690(5) 0.0279(3) 0.0439(19) Uani 1 1 d . . . . .
H8A H 0.039914 0.275986 0.048116 0.066 Uiso 1 1 calc R U . . .
H8B H 0.047943 0.264765 -0.010654 0.066 Uiso 1 1 calc R U . . .
H8C H 0.103259 0.326005 0.034769 0.066 Uiso 1 1 calc R U . . .
C9 C 0.1699(4) 0.1705(7) 0.0180(3) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.201292 0.226094 0.029426 0.089 Uiso 1 1 calc R U . . .
H9B H 0.148429 0.172903 -0.021132 0.089 Uiso 1 1 calc R U . . .
H9C H 0.195339 0.108855 0.027804 0.089 Uiso 1 1 calc R U . . .
C10 C 0.0676(4) 0.0858(5) 0.0324(3) 0.053(2) Uani 1 1 d . . . . .
H10A H 0.094719 0.026292 0.044885 0.080 Uiso 1 1 calc R U . . .
H10B H 0.045800 0.082092 -0.006626 0.080 Uiso 1 1 calc R U . . .
H10C H 0.032408 0.091405 0.050395 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1035(3) 0.4388(4) 0.1642(2) 0.0200(12) Uani 1 1 d . . . . .
H11A H 0.055377 0.418683 0.158046 0.024 Uiso 1 1 calc R U . . .
H11B H 0.115086 0.427441 0.130588 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1123(3) 0.5464(4) 0.1795(2) 0.0223(13) Uani 1 1 d . . . . .
H12A H 0.156289 0.570260 0.176145 0.027 Uiso 1 1 calc R U . . .
H12B H 0.075023 0.584870 0.154340 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2256(3) 0.6383(4) 0.2692(2) 0.0224(13) Uani 1 1 d . . . . .
H13A H 0.237012 0.655895 0.236144 0.027 Uiso 1 1 calc R U . . .
H13B H 0.252003 0.681677 0.298722 0.027 Uiso 1 1 calc R U . . .
C14 C 0.1486(3) 0.6521(4) 0.2598(2) 0.0237(13) Uani 1 1 d . . . . .
H14A H 0.140397 0.666489 0.294434 0.028 Uiso 1 1 calc R U . . .
H14B H 0.131705 0.708422 0.235293 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1282(3) 0.2579(4) 0.3272(2) 0.0214(12) Uani 1 1 d . . . . .
H15A H 0.133187 0.264728 0.365992 0.026 Uiso 1 1 calc R U . . .
H15B H 0.127112 0.187012 0.318472 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0626(3) 0.3070(4) 0.2936(2) 0.0217(13) Uani 1 1 d . . . . .
H16A H 0.050822 0.284024 0.255819 0.026 Uiso 1 1 calc R U . . .
H16B H 0.024658 0.288913 0.307624 0.026 Uiso 1 1 calc R U . . .
C17 C 0.0176(3) 0.4622(4) 0.2511(2) 0.0245(13) Uani 1 1 d . . . . .
H17A H -0.025054 0.467669 0.260971 0.029 Uiso 1 1 calc R U . . .
H17B H 0.007866 0.421818 0.218058 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0408(3) 0.5628(4) 0.2405(3) 0.0255(13) Uani 1 1 d . . . . .
H18A H 0.008640 0.588895 0.206760 0.031 Uiso 1 1 calc R U . . .
H18B H 0.039624 0.607309 0.270223 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1437(3) 0.4662(4) 0.3871(2) 0.0259(13) Uani 1 1 d . . . . .
H19A H 0.144557 0.511612 0.416907 0.031 Uiso 1 1 calc R U . . .
H19B H 0.161094 0.401321 0.402484 0.031 Uiso 1 1 calc R U . . .
C20 C 0.0717(3) 0.4570(5) 0.3484(2) 0.0250(13) Uani 1 1 d . . . . .
H20A H 0.044283 0.414664 0.364705 0.030 Uiso 1 1 calc R U . . .
H20B H 0.050114 0.522693 0.342275 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3699(3) 0.2883(4) 0.1764(2) 0.0189(12) Uani 1 1 d . . . . .
H21A H 0.371655 0.359318 0.184842 0.023 Uiso 1 1 calc R U . . .
H21B H 0.363498 0.280777 0.137416 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4360(3) 0.2393(4) 0.2088(2) 0.0231(13) Uani 1 1 d . . . . .
H22A H 0.472903 0.256566 0.193483 0.028 Uiso 1 1 calc R U . . .
H22B H 0.449323 0.263137 0.246479 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3517(3) 0.0773(5) 0.1176(2) 0.0271(14) Uani 1 1 d . . . . .
H23A H 0.333542 0.141483 0.101719 0.032 Uiso 1 1 calc R U . . .
H23B H 0.349800 0.030541 0.088141 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4249(3) 0.0880(5) 0.1550(2) 0.0263(14) Uani 1 1 d . . . . .
H24A H 0.447163 0.022700 0.160982 0.032 Uiso 1 1 calc R U . . .
H24B H 0.451071 0.130556 0.137636 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4824(3) 0.0857(4) 0.2518(2) 0.0231(13) Uani 1 1 d . . . . .
H25A H 0.493035 0.127516 0.284385 0.028 Uiso 1 1 calc R U . . .
H25B H 0.524201 0.080073 0.240810 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4606(3) -0.0146(4) 0.2644(2) 0.0239(13) Uani 1 1 d . . . . .
H26A H 0.460778 -0.060460 0.234977 0.029 Uiso 1 1 calc R U . . .
H26B H 0.493723 -0.039208 0.298058 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2770(3) -0.0901(4) 0.2402(3) 0.0252(13) Uani 1 1 d . . . . .
H27A H 0.250012 -0.134404 0.211342 0.030 Uiso 1 1 calc R U . . .
H27B H 0.267087 -0.106908 0.273871 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3525(3) -0.1037(4) 0.2479(2) 0.0225(13) Uani 1 1 d . . . . .
H28A H 0.370276 -0.159340 0.272660 0.027 Uiso 1 1 calc R U . . .
H28B H 0.359402 -0.119162 0.212858 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3991(3) 0.1117(4) 0.3416(2) 0.0213(12) Uani 1 1 d . . . . .
H29A H 0.388284 0.122961 0.375551 0.026 Uiso 1 1 calc R U . . .
H29B H 0.446628 0.133696 0.346856 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3922(3) 0.0032(4) 0.3273(2) 0.0264(14) Uani 1 1 d . . . . .
H30A H 0.431173 -0.033312 0.351690 0.032 Uiso 1 1 calc R U . . .
H30B H 0.349538 -0.022765 0.332216 0.032 Uiso 1 1 calc R U . . .
C31 C 0.2064(3) 0.0467(4) 0.3329(2) 0.0187(12) Uani 1 1 d . . . . .
C32 C 0.2016(3) -0.0230(4) 0.3781(2) 0.0263(14) Uani 1 1 d . . . . .
C33 C 0.1965(4) -0.1292(5) 0.3583(3) 0.050(2) Uani 1 1 d . . . . .
H33A H 0.159634 -0.134696 0.324064 0.075 Uiso 1 1 calc R U . . .
H33B H 0.186593 -0.172276 0.385085 0.075 Uiso 1 1 calc R U . . .
H33C H 0.239884 -0.148849 0.353152 0.075 Uiso 1 1 calc R U . . .
C34 C 0.2636(4) -0.0121(7) 0.4274(3) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.305204 -0.024341 0.417546 0.106 Uiso 1 1 calc R U . . .
H34B H 0.260820 -0.059523 0.454876 0.106 Uiso 1 1 calc R U . . .
H34C H 0.265017 0.054688 0.441734 0.106 Uiso 1 1 calc R U . . .
C35 C 0.1355(4) 0.0027(6) 0.3899(3) 0.053(2) Uani 1 1 d . . . . .
H35A H 0.137415 0.071135 0.402015 0.079 Uiso 1 1 calc R U . . .
H35B H 0.129925 -0.040688 0.418241 0.079 Uiso 1 1 calc R U . . .
H35C H 0.096621 -0.005728 0.357193 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3480(3) 0.3648(4) 0.4013(2) 0.0148(11) Uani 1 1 d . . . . .
C37 C 0.3876(3) 0.3650(4) 0.4615(2) 0.0205(12) Uani 1 1 d . . . . .
C38 C 0.4611(3) 0.3361(6) 0.4655(3) 0.0419(18) Uani 1 1 d . . . . .
H38A H 0.461646 0.268556 0.452709 0.063 Uiso 1 1 calc R U . . .
H38B H 0.490066 0.340707 0.503086 0.063 Uiso 1 1 calc R U . . .
H38C H 0.478477 0.380627 0.443267 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3578(4) 0.2912(5) 0.4915(3) 0.0392(17) Uani 1 1 d . . . . .
H39A H 0.311659 0.311872 0.490176 0.059 Uiso 1 1 calc R U . . .
H39B H 0.386848 0.287637 0.529142 0.059 Uiso 1 1 calc R U . . .
H39C H 0.355722 0.226501 0.474688 0.059 Uiso 1 1 calc R U . . .
C40 C 0.3897(4) 0.4678(5) 0.4860(3) 0.0402(17) Uani 1 1 d . . . . .
H40A H 0.407650 0.514871 0.465330 0.060 Uiso 1 1 calc R U . . .
H40B H 0.419426 0.466949 0.523471 0.060 Uiso 1 1 calc R U . . .
H40C H 0.343412 0.487366 0.484883 0.060 Uiso 1 1 calc R U . . .
C41 C 0.0279(3) 0.1860(4) 0.1689(2) 0.0200(12) Uani 1 1 d . . . . .
C42 C 0.0968(3) -0.1218(4) 0.1535(2) 0.0187(12) Uani 1 1 d . . . . .
C43 C 0.4077(3) 0.6693(4) 0.3517(2) 0.0182(12) Uani 1 1 d . . . . .
C44 C 0.4759(3) 0.3623(4) 0.3322(2) 0.0191(12) Uani 1 1 d . . . . .
N9 N 0.2627(4) 0.6437(5) 0.4228(3) 0.0568(19) Uani 1 1 d . . . . .
C45 C 0.3034(4) 0.6862(5) 0.4548(3) 0.0416(17) Uani 1 1 d . . . . .
C46 C 0.3554(4) 0.7384(6) 0.4952(3) 0.054(2) Uani 1 1 d . . . . .
H46A H 0.394285 0.751382 0.481873 0.081 Uiso 1 1 calc R U . . .
H46B H 0.370693 0.698670 0.527999 0.081 Uiso 1 1 calc R U . . .
H46C H 0.336824 0.800822 0.503125 0.081 Uiso 1 1 calc R U . . .
N10 N 0.2295(3) 0.5895(5) 0.5769(3) 0.0567(19) Uani 1 1 d . . . . .
C47 C 0.1906(4) 0.6354(5) 0.5457(3) 0.0386(17) Uani 1 1 d . . . . .
C48 C 0.1401(4) 0.6924(6) 0.5057(3) 0.0461(19) Uani 1 1 d . . . . .
H48A H 0.154362 0.699141 0.473308 0.069 Uiso 1 1 calc R U . . .
H48B H 0.136122 0.757723 0.520231 0.069 Uiso 1 1 calc R U . . .
H48C H 0.095765 0.659046 0.496400 0.069 Uiso 1 1 calc R U . . .
O19W O 0.9372(2) 0.0526(3) 0.4815(2) 0.0436(12) Uani 1 1 d . U . . .
H19D H 0.926764 0.027267 0.510489 0.065 Uiso 1 1 d . U . . .
H19E H 0.915820 0.008890 0.453526 0.065 Uiso 1 1 d . U . . .
O20W O 0.4648(4) -0.0369(8) 0.5360(4) 0.034(2) Uani 0.5 1 d . U P A 1
H20D H 0.485800 0.021909 0.541700 0.051 Uiso 0.5 1 d . U P B 1
H20E H 0.500590 -0.082300 0.535398 0.051 Uiso 0.5 1 d . U P C 1
O21W O 0.4516(4) 0.0279(7) 0.5269(4) 0.034(2) Uani 0.5 1 d . U P D 2
H21D H 0.431100 -0.016798 0.500100 0.051 Uiso 0.5 1 d . U P E 2
H21E H 0.457700 0.087900 0.510100 0.051 Uiso 0.5 1 d . U P F 2
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'
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
_geom_angle_publ_flag
O2 Fe1 O1 83.80(14) . . ?
O2 Fe1 O4 94.85(15) . . ?
O1 Fe1 O4 169.23(15) . . ?
O2 Fe1 O6 80.00(14) . . ?
O1 Fe1 O6 96.82(14) . . ?
O4 Fe1 O6 93.45(15) . . ?
O2 Fe1 O3 169.85(14) . . ?
O1 Fe1 O3 95.24(14) . . ?
O4 Fe1 O3 87.94(15) . . ?
O6 Fe1 O3 90.10(14) . . ?
O2 Fe1 O5 101.12(14) . . ?
O1 Fe1 O5 81.75(14) . . ?
O4 Fe1 O5 88.05(15) . . ?
O6 Fe1 O5 178.05(15) . . ?
O3 Fe1 O5 88.71(14) . . ?
O2 Fe1 Fe4 42.25(10) . . ?
O1 Fe1 Fe4 41.55(10) . . ?
O4 Fe1 Fe4 136.11(11) . . ?
O6 Fe1 Fe4 88.04(10) . . ?
O3 Fe1 Fe4 135.95(11) . . ?
O5 Fe1 Fe4 91.74(10) . . ?
O1 Fe2 O17 81.28(15) . . ?
O1 Fe2 N2 98.20(17) . . ?
O17 Fe2 N2 178.92(18) . . ?
O1 Fe2 O7 96.46(14) . . ?
O17 Fe2 O7 89.04(15) . . ?
N2 Fe2 O7 91.96(16) . . ?
O1 Fe2 O8 91.19(15) . . ?
O17 Fe2 O8 91.65(15) . . ?
N2 Fe2 O8 87.40(17) . . ?
O7 Fe2 O8 172.33(15) . . ?
O1 Fe2 N1 170.03(17) . . ?
O17 Fe2 N1 89.40(17) . . ?
N2 Fe2 N1 91.06(18) . . ?
O7 Fe2 N1 86.83(17) . . ?
O8 Fe2 N1 85.54(17) . . ?
O2 Fe3 O10 81.14(14) . . ?
O2 Fe3 N3 97.74(16) . . ?
O10 Fe3 N3 178.15(17) . . ?
O2 Fe3 O11 96.96(15) . . ?
O10 Fe3 O11 89.36(15) . . ?
N3 Fe3 O11 92.24(17) . . ?
O2 Fe3 O9 90.11(15) . . ?
O10 Fe3 O9 91.54(15) . . ?
N3 Fe3 O9 86.99(17) . . ?
O11 Fe3 O9 172.92(15) . . ?
O2 Fe3 N4 169.70(17) . . ?
O10 Fe3 N4 89.60(17) . . ?
N3 Fe3 N4 91.40(18) . . ?
O11 Fe3 N4 87.38(17) . . ?
O9 Fe3 N4 85.60(17) . . ?
O1 Fe4 O2 83.89(14) . . ?
O1 Fe4 O14 94.70(15) . . ?
O2 Fe4 O14 169.72(14) . . ?
O1 Fe4 O15 170.36(15) . . ?
O2 Fe4 O15 95.79(15) . . ?
O14 Fe4 O15 87.29(15) . . ?
O1 Fe4 O12 79.57(14) . . ?
O2 Fe4 O12 95.95(15) . . ?
O14 Fe4 O12 93.80(15) . . ?
O15 Fe4 O12 90.89(14) . . ?
O1 Fe4 O13 100.21(14) . . ?
O2 Fe4 O13 81.67(14) . . ?
O14 Fe4 O13 88.58(14) . . ?
O15 Fe4 O13 89.26(14) . . ?
O12 Fe4 O13 177.62(15) . . ?
O1 Fe4 Fe1 42.49(10) . . ?
O2 Fe4 Fe1 41.40(10) . . ?
O14 Fe4 Fe1 136.31(11) . . ?
O15 Fe4 Fe1 136.39(11) . . ?
O12 Fe4 Fe1 87.06(10) . . ?
O13 Fe4 Fe1 91.19(10) . . ?
O13 Fe5 O10 104.26(15) . . ?
O13 Fe5 O6 94.44(15) . . ?
O10 Fe5 O6 130.87(15) . . ?
O13 Fe5 O16 170.41(15) . . ?
O10 Fe5 O16 78.17(15) . . ?
O6 Fe5 O16 90.70(16) . . ?
O13 Fe5 N6 80.37(15) . . ?
O10 Fe5 N6 76.35(15) . . ?
O6 Fe5 N6 152.40(15) . . ?
O16 Fe5 N6 91.34(17) . . ?
O13 Fe5 N5 99.05(16) . . ?
O10 Fe5 N5 140.32(16) . . ?
O6 Fe5 N5 77.65(15) . . ?
O16 Fe5 N5 74.13(15) . . ?
N6 Fe5 N5 76.47(16) . . ?
O13 Fe5 O2 74.49(13) . . ?
O10 Fe5 O2 70.92(13) . . ?
O6 Fe5 O2 71.17(13) . . ?
O16 Fe5 O2 114.90(14) . . ?
N6 Fe5 O2 131.62(14) . . ?
N5 Fe5 O2 147.38(15) . . ?
O5 Fe6 O17 105.42(15) . . ?
O5 Fe6 O12 94.23(15) . . ?
O17 Fe6 O12 130.37(15) . . ?
O5 Fe6 O18 169.55(15) . . ?
O17 Fe6 O18 78.39(15) . . ?
O12 Fe6 O18 90.37(16) . . ?
O5 Fe6 N7 80.42(15) . . ?
O17 Fe6 N7 76.47(16) . . ?
O12 Fe6 N7 152.75(16) . . ?
O18 Fe6 N7 91.21(17) . . ?
O5 Fe6 N8 97.48(16) . . ?
O17 Fe6 N8 141.14(15) . . ?
O12 Fe6 N8 77.32(15) . . ?
O18 Fe6 N8 74.38(16) . . ?
N7 Fe6 N8 76.94(16) . . ?
O5 Fe6 O1 74.66(13) . . ?
O17 Fe6 O1 70.85(13) . . ?
O12 Fe6 O1 71.33(13) . . ?
O18 Fe6 O1 115.74(14) . . ?
N7 Fe6 O1 131.18(14) . . ?
N8 Fe6 O1 146.81(14) . . ?
Fe2 O1 Fe4 130.12(19) . . ?
Fe2 O1 Fe1 129.41(18) . . ?
Fe4 O1 Fe1 95.96(15) . . ?
Fe2 O1 Fe6 96.14(14) . . ?
Fe4 O1 Fe6 99.06(14) . . ?
Fe1 O1 Fe6 95.58(14) . . ?
Fe3 O2 Fe1 130.74(19) . . ?
Fe3 O2 Fe4 128.53(18) . . ?
Fe1 O2 Fe4 96.34(15) . . ?
Fe3 O2 Fe5 95.66(14) . . ?
Fe1 O2 Fe5 99.03(14) . . ?
Fe4 O2 Fe5 95.90(13) . . ?
C1 O3 Fe1 135.1(3) . . ?
C6 O4 Fe1 132.6(3) . . ?
C11 O5 Fe6 119.1(3) . . ?
C11 O5 Fe1 121.0(3) . . ?
Fe6 O5 Fe1 107.89(16) . . ?
C21 O6 Fe5 120.3(3) . . ?
C21 O6 Fe1 127.2(3) . . ?
Fe5 O6 Fe1 109.77(16) . . ?
C1 O7 Fe2 132.7(3) . . ?
C36 O8 Fe2 130.2(3) . . ?
C6 O9 Fe3 129.0(3) . . ?
C27 O10 Fe5 123.0(3) . . ?
C27 O10 Fe3 129.5(3) . . ?
Fe5 O10 Fe3 107.20(17) . . ?
C31 O11 Fe3 132.1(3) . . ?
C15 O12 Fe6 120.9(3) . . ?
C15 O12 Fe4 126.4(3) . . ?
Fe6 O12 Fe4 110.03(16) . . ?
C29 O13 Fe5 118.9(3) . . ?
C29 O13 Fe4 121.5(3) . . ?
Fe5 O13 Fe4 107.89(16) . . ?
C36 O14 Fe4 134.5(4) . . ?
C31 O15 Fe4 134.6(4) . . ?
C23 O16 Fe5 117.9(3) . . ?
C23 O16 H16 107(3) . . ?
Fe5 O16 H16 132(2) . . ?
C13 O17 Fe6 123.1(3) . . ?
C13 O17 Fe2 129.0(3) . . ?
Fe6 O17 Fe2 107.36(17) . . ?
C19 O18 Fe6 117.6(3) . . ?
C19 O18 H18 108(3) . . ?
Fe6 O18 H18 133(2) . . ?
C43 N1 Fe2 164.7(5) . . ?
C44 N2 Fe2 163.5(4) . . ?
C41 N3 Fe3 157.7(4) . . ?
C42 N4 Fe3 160.9(4) . . ?
C25 N5 C22 109.9(4) . . ?
C25 N5 C24 110.2(4) . . ?
C22 N5 C24 112.0(5) . . ?
C25 N5 Fe5 109.0(3) . . ?
C22 N5 Fe5 103.3(3) . . ?
C24 N5 Fe5 112.2(3) . . ?
C30 N6 C28 111.1(4) . . ?
C30 N6 C26 112.7(4) . . ?
C28 N6 C26 110.2(4) . . ?
C30 N6 Fe5 104.0(3) . . ?
C28 N6 Fe5 105.5(3) . . ?
C26 N6 Fe5 113.0(3) . . ?
C14 N7 C18 110.6(4) . . ?
C14 N7 C12 111.7(4) . . ?
C18 N7 C12 113.2(4) . . ?
C14 N7 Fe6 105.8(3) . . ?
C18 N7 Fe6 112.3(3) . . ?
C12 N7 Fe6 102.8(3) . . ?
C16 N8 C17 110.9(4) . . ?
C16 N8 C20 112.6(4) . . ?
C17 N8 C20 109.7(4) . . ?
C16 N8 Fe6 103.5(3) . . ?
C17 N8 Fe6 108.4(3) . . ?
C20 N8 Fe6 111.5(3) . . ?
O3 C1 O7 125.3(5) . . ?
O3 C1 C2 117.4(5) . . ?
O7 C1 C2 117.2(4) . . ?
C3 C2 C4 109.2(5) . . ?
C3 C2 C1 110.5(5) . . ?
C4 C2 C1 110.8(5) . . ?
C3 C2 C5 109.1(5) . . ?
C4 C2 C5 110.1(6) . . ?
C1 C2 C5 107.0(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 O9 125.8(5) . . ?
O4 C6 C7 116.6(5) . . ?
O9 C6 C7 117.6(5) . . ?
C8 C7 C9 109.1(6) . . ?
C8 C7 C6 109.7(5) . . ?
C9 C7 C6 106.2(5) . . ?
C8 C7 C10 109.8(5) . . ?
C9 C7 C10 111.0(6) . . ?
C6 C7 C10 110.8(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C11 C12 108.4(4) . . ?
O5 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
O5 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N7 C12 C11 111.1(4) . . ?
N7 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
N7 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O17 C13 C14 108.9(4) . . ?
O17 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O17 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N7 C14 C13 110.0(4) . . ?
N7 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N7 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O12 C15 C16 108.4(4) . . ?
O12 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
O12 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N8 C16 C15 109.8(5) . . ?
N8 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
N8 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N8 C17 C18 110.0(5) . . ?
N8 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N8 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N7 C18 C17 112.4(4) . . ?
N7 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N7 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O18 C19 C20 105.4(5) . . ?
O18 C19 H19A 110.7 . . ?
C20 C19 H19A 110.7 . . ?
O18 C19 H19B 110.7 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
N8 C20 C19 111.8(4) . . ?
N8 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
N8 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
O6 C21 C22 108.9(4) . . ?
O6 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
O6 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
N5 C22 C21 109.9(4) . . ?
N5 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N5 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O16 C23 C24 105.3(5) . . ?
O16 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
O16 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
N5 C24 C23 111.7(4) . . ?
N5 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N5 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N5 C25 C26 109.8(5) . . ?
N5 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N5 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N6 C26 C25 111.5(4) . . ?
N6 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
N6 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
O10 C27 C28 109.4(5) . . ?
O10 C27 H27A 109.8 . . ?
C28 C27 H27A 109.8 . . ?
O10 C27 H27B 109.8 . . ?
C28 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N6 C28 C27 110.1(4) . . ?
N6 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
N6 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
O13 C29 C30 108.9(4) . . ?
O13 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
O13 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
N6 C30 C29 110.8(5) . . ?
N6 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O15 C31 O11 125.6(5) . . ?
O15 C31 C32 116.9(5) . . ?
O11 C31 C32 117.5(5) . . ?
C34 C32 C35 112.0(7) . . ?
C34 C32 C33 109.4(6) . . ?
C35 C32 C33 108.2(6) . . ?
C34 C32 C31 110.7(5) . . ?
C35 C32 C31 106.6(5) . . ?
C33 C32 C31 109.8(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 O14 124.5(5) . . ?
O8 C36 C37 119.5(5) . . ?
O14 C36 C37 116.0(5) . . ?
C39 C37 C36 110.9(5) . . ?
C39 C37 C38 110.0(5) . . ?
C36 C37 C38 105.7(5) . . ?
C39 C37 C40 110.7(5) . . ?
C36 C37 C40 111.5(5) . . ?
C38 C37 C40 107.8(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 S3 176.7(5) . . ?
N4 C42 S4 178.5(5) . . ?
N1 C43 S1 178.7(5) . . ?
N2 C44 S2 176.6(5) . . ?
N9 C45 C46 179.0(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N10 C47 C48 178.9(9) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H19D O19W H19E 103.3(4) . . ?
H20D O20W H20E 104.1(8) . . ?
H21D O21W H21E 108.0(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O2 1.956(3) . ?
Fe1 O1 1.996(3) . ?
Fe1 O4 2.000(4) . ?
Fe1 O6 2.023(3) . ?
Fe1 O3 2.028(4) . ?
Fe1 O5 2.041(3) . ?
Fe1 Fe4 2.9392(10) . ?
Fe2 O1 1.912(3) . ?
Fe2 O17 1.982(4) . ?
Fe2 N2 2.042(5) . ?
Fe2 O7 2.060(4) . ?
Fe2 O8 2.071(4) . ?
Fe2 N1 2.087(5) . ?
Fe3 O2 1.921(3) . ?
Fe3 O10 1.982(4) . ?
Fe3 N3 2.042(5) . ?
Fe3 O11 2.056(4) . ?
Fe3 O9 2.068(4) . ?
Fe3 N4 2.072(5) . ?
Fe4 O1 1.960(3) . ?
Fe4 O2 1.988(4) . ?
Fe4 O14 1.994(4) . ?
Fe4 O15 2.021(4) . ?
Fe4 O12 2.033(4) . ?
Fe4 O13 2.045(3) . ?
Fe5 O13 1.964(4) . ?
Fe5 O10 1.980(4) . ?
Fe5 O6 2.005(4) . ?
Fe5 O16 2.118(4) . ?
Fe5 N6 2.244(4) . ?
Fe5 N5 2.270(4) . ?
Fe5 O2 2.363(3) . ?
Fe6 O5 1.963(4) . ?
Fe6 O17 1.982(4) . ?
Fe6 O12 1.992(4) . ?
Fe6 O18 2.119(4) . ?
Fe6 N7 2.249(4) . ?
Fe6 N8 2.278(4) . ?
Fe6 O1 2.362(3) . ?
S1 C43 1.630(6) . ?
S2 C44 1.627(6) . ?
S3 C41 1.622(6) . ?
S4 C42 1.631(6) . ?
O3 C1 1.259(6) . ?
O4 C6 1.261(6) . ?
O5 C11 1.428(6) . ?
O6 C21 1.423(6) . ?
O7 C1 1.261(6) . ?
O8 C36 1.257(6) . ?
O9 C6 1.264(6) . ?
O10 C27 1.415(6) . ?
O11 C31 1.262(6) . ?
O12 C15 1.430(6) . ?
O13 C29 1.431(6) . ?
O14 C36 1.260(6) . ?
O15 C31 1.262(6) . ?
O16 C23 1.426(6) . ?
O16 H16 0.871(10) . ?
O17 C13 1.419(6) . ?
O18 C19 1.434(7) . ?
O18 H18 0.873(10) . ?
N1 C43 1.152(7) . ?
N2 C44 1.167(7) . ?
N3 C41 1.165(7) . ?
N4 C42 1.161(7) . ?
N5 C25 1.481(7) . ?
N5 C22 1.482(7) . ?
N5 C24 1.489(7) . ?
N6 C30 1.486(7) . ?
N6 C28 1.492(7) . ?
N6 C26 1.494(7) . ?
N7 C14 1.479(7) . ?
N7 C18 1.488(7) . ?
N7 C12 1.495(7) . ?
N8 C16 1.469(7) . ?
N8 C17 1.485(7) . ?
N8 C20 1.497(7) . ?
C1 C2 1.532(7) . ?
C2 C3 1.520(8) . ?
C2 C4 1.522(8) . ?
C2 C5 1.533(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.532(8) . ?
C7 C8 1.520(9) . ?
C7 C9 1.530(9) . ?
C7 C10 1.534(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.514(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.537(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.503(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.516(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.515(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.527(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.504(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.521(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.540(8) . ?
C32 C34 1.513(9) . ?
C32 C35 1.526(9) . ?
C32 C33 1.528(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.530(7) . ?
C37 C39 1.515(8) . ?
C37 C38 1.532(8) . ?
C37 C40 1.534(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N9 C45 1.141(9) . ?
C45 C46 1.436(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N10 C47 1.135(9) . ?
C47 C48 1.450(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O19W H19D 0.915(6) . ?
O19W H19E 0.940(4) . ?
O20W H20D 0.899(9) . ?
O20W H20E 0.965(10) . ?
O21W H21D 0.925(9) . ?
O21W H21E 0.954(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16 N10 0.871(10) 1.951(15) 2.795(7) 163(4) 4_565
O18 H18 N9 0.873(10) 1.891(15) 2.747(8) 166(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 O3 C1 O7 -3.9(8) . . . . ?
Fe1 O3 C1 C2 173.1(3) . . . . ?
Fe2 O7 C1 O3 -23.8(8) . . . . ?
Fe2 O7 C1 C2 159.2(4) . . . . ?
O3 C1 C2 C3 136.7(5) . . . . ?
O7 C1 C2 C3 -46.2(7) . . . . ?
O3 C1 C2 C4 15.4(7) . . . . ?
O7 C1 C2 C4 -167.4(5) . . . . ?
O3 C1 C2 C5 -104.6(6) . . . . ?
O7 C1 C2 C5 72.5(6) . . . . ?
Fe1 O4 C6 O9 8.0(8) . . . . ?
Fe1 O4 C6 C7 -170.3(4) . . . . ?
Fe3 O9 C6 O4 34.0(7) . . . . ?
Fe3 O9 C6 C7 -147.7(4) . . . . ?
O4 C6 C7 C8 -31.9(7) . . . . ?
O9 C6 C7 C8 149.7(5) . . . . ?
O4 C6 C7 C9 86.0(6) . . . . ?
O9 C6 C7 C9 -92.5(6) . . . . ?
O4 C6 C7 C10 -153.3(5) . . . . ?
O9 C6 C7 C10 28.2(7) . . . . ?
Fe6 O5 C11 C12 26.7(5) . . . . ?
Fe1 O5 C11 C12 -111.4(4) . . . . ?
C14 N7 C12 C11 154.7(5) . . . . ?
C18 N7 C12 C11 -79.7(6) . . . . ?
Fe6 N7 C12 C11 41.7(5) . . . . ?
O5 C11 C12 N7 -46.4(6) . . . . ?
Fe6 O17 C13 C14 6.4(6) . . . . ?
Fe2 O17 C13 C14 176.7(3) . . . . ?
C18 N7 C14 C13 164.2(5) . . . . ?
C12 N7 C14 C13 -68.8(6) . . . . ?
Fe6 N7 C14 C13 42.3(5) . . . . ?
O17 C13 C14 N7 -33.7(6) . . . . ?
Fe6 O12 C15 C16 18.2(6) . . . . ?
Fe4 O12 C15 C16 -141.4(4) . . . . ?
C17 N8 C16 C15 162.8(4) . . . . ?
C20 N8 C16 C15 -73.9(5) . . . . ?
Fe6 N8 C16 C15 46.7(5) . . . . ?
O12 C15 C16 N8 -44.6(6) . . . . ?
C16 N8 C17 C18 -158.9(4) . . . . ?
C20 N8 C17 C18 76.1(6) . . . . ?
Fe6 N8 C17 C18 -45.9(5) . . . . ?
C14 N7 C18 C17 -143.6(5) . . . . ?
C12 N7 C18 C17 90.3(6) . . . . ?
Fe6 N7 C18 C17 -25.6(6) . . . . ?
N8 C17 C18 N7 48.3(6) . . . . ?
Fe6 O18 C19 C20 -47.9(5) . . . . ?
C16 N8 C20 C19 93.2(6) . . . . ?
C17 N8 C20 C19 -142.8(5) . . . . ?
Fe6 N8 C20 C19 -22.7(6) . . . . ?
O18 C19 C20 N8 43.4(6) . . . . ?
Fe5 O6 C21 C22 -17.8(6) . . . . ?
Fe1 O6 C21 C22 141.7(4) . . . . ?
C25 N5 C22 C21 -162.7(4) . . . . ?
C24 N5 C22 C21 74.4(5) . . . . ?
Fe5 N5 C22 C21 -46.5(5) . . . . ?
O6 C21 C22 N5 44.3(6) . . . . ?
Fe5 O16 C23 C24 47.8(6) . . . . ?
C25 N5 C24 C23 143.2(5) . . . . ?
C22 N5 C24 C23 -94.1(6) . . . . ?
Fe5 N5 C24 C23 21.5(6) . . . . ?
O16 C23 C24 N5 -42.4(6) . . . . ?
C22 N5 C25 C26 159.1(4) . . . . ?
C24 N5 C25 C26 -77.0(6) . . . . ?
Fe5 N5 C25 C26 46.6(5) . . . . ?
C30 N6 C26 C25 -92.1(6) . . . . ?
C28 N6 C26 C25 143.2(5) . . . . ?
Fe5 N6 C26 C25 25.5(6) . . . . ?
N5 C25 C26 N6 -48.1(6) . . . . ?
Fe5 O10 C27 C28 -6.3(6) . . . . ?
Fe3 O10 C27 C28 -179.3(3) . . . . ?
C30 N6 C28 C27 69.7(6) . . . . ?
C26 N6 C28 C27 -164.6(5) . . . . ?
Fe5 N6 C28 C27 -42.3(5) . . . . ?
O10 C27 C28 N6 33.7(6) . . . . ?
Fe5 O13 C29 C30 -26.9(6) . . . . ?
Fe4 O13 C29 C30 111.7(4) . . . . ?
C28 N6 C30 C29 -153.1(4) . . . . ?
C26 N6 C30 C29 82.7(6) . . . . ?
Fe5 N6 C30 C29 -40.1(5) . . . . ?
O13 C29 C30 N6 45.2(6) . . . . ?
Fe4 O15 C31 O11 7.4(8) . . . . ?
Fe4 O15 C31 C32 -170.3(4) . . . . ?
Fe3 O11 C31 O15 22.6(8) . . . . ?
Fe3 O11 C31 C32 -159.7(4) . . . . ?
O15 C31 C32 C34 -16.0(8) . . . . ?
O11 C31 C32 C34 166.1(6) . . . . ?
O15 C31 C32 C35 106.1(6) . . . . ?
O11 C31 C32 C35 -71.9(7) . . . . ?
O15 C31 C32 C33 -136.9(6) . . . . ?
O11 C31 C32 C33 45.2(7) . . . . ?
Fe2 O8 C36 O14 -30.1(7) . . . . ?
Fe2 O8 C36 C37 147.2(4) . . . . ?
Fe4 O14 C36 O8 -9.4(8) . . . . ?
Fe4 O14 C36 C37 173.2(3) . . . . ?
O8 C36 C37 C39 143.6(5) . . . . ?
O14 C36 C37 C39 -38.9(7) . . . . ?
O8 C36 C37 C38 -97.2(6) . . . . ?
O14 C36 C37 C38 80.3(6) . . . . ?
O8 C36 C37 C40 19.7(7) . . . . ?
O14 C36 C37 C40 -162.8(5) . . . . ?
