#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307138.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_4307138
loop_
_publ_author_name
'Ayuk M. Ako'
'Oliver Waldmann'
'Valeriu Mereacre'
'Frederik Klöwer'
'Ian J. Hewitt'
'Christopher E. Anson'
'Hans U. Güdel'
'Annie K. Powell'
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+44 721 608 2135'
_publ_section_title
;
Odd-Numbered FeIII Complexes: Synthesis, Molecular Structure, Reactivity,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              756
_journal_page_last               766
_journal_paper_doi               10.1021/ic061650s
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C61 H111 Fe8 N9 O27 S3'
_chemical_formula_weight         1945.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.000(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   55.495(2)
_cell_length_b                   15.4971(9)
_cell_length_c                   21.1361(9)
_cell_measurement_reflns_used    30393
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.57
_cell_volume                     16970.0(14)
_computing_cell_refinement       'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_data_collection       'WinXpose 1.05 (Stoe & Cie GmbH, 2000)'
_computing_data_reduction        'X-Area 1.09 (Stoe & Cie GmbH, 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       70
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 5.1 (Bruker AXS Inc., 1997)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8096
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         17443
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                11437
_reflns_number_total             17443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061650ssi20060831_091622_5.cif
_cod_data_source_block           189
_cod_original_cell_volume        16969.9(14)
_cod_database_code               4307138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.120758(10) 0.25343(3) 0.59279(3) 0.02000(11) Uani 1 1 d . . .
Fe2 Fe 0.143780(10) 0.25673(3) 0.48755(3) 0.01905(11) Uani 1 1 d . . .
Fe3 Fe 0.192500(10) 0.24363(3) 0.60820(3) 0.02165(12) Uani 1 1 d . . .
Fe4 Fe 0.154856(11) 0.08494(3) 0.61761(3) 0.01995(12) Uani 1 1 d . . .
Fe5 Fe 0.113310(11) 0.09329(3) 0.44510(3) 0.02029(12) Uani 1 1 d . . .
Fe6 Fe 0.073552(10) 0.24448(3) 0.45537(3) 0.01967(11) Uani 1 1 d . . .
Fe7 Fe 0.113852(11) 0.42186(3) 0.45379(3) 0.02155(12) Uani 1 1 d . . .
Fe8 Fe 0.153441(12) 0.42503(3) 0.61515(3) 0.02374(13) Uani 1 1 d . . .
O1 O 0.15708(5) 0.20138(15) 0.58253(13) 0.0208(5) Uani 1 1 d . . .
O2 O 0.10918(5) 0.20393(15) 0.48464(13) 0.0198(5) Uani 1 1 d . . .
O3 O 0.13314(5) 0.35534(15) 0.53603(13) 0.0208(5) Uani 1 1 d . . .
N1 N 0.10299(6) 0.2517(2) 0.67518(16) 0.0243(7) Uani 1 1 d . . .
C1 C 0.09088(8) 0.1663(2) 0.6701(2) 0.0268(9) Uani 1 1 d . . .
H1A H 0.0748 0.1641 0.6298 0.032 Uiso 1 1 calc R . .
H1B H 0.0865 0.1552 0.7108 0.032 Uiso 1 1 calc R . .
C2 C 0.10968(8) 0.0983(2) 0.6642(2) 0.0255(8) Uani 1 1 d . . .
H2A H 0.1227 0.0854 0.7095 0.031 Uiso 1 1 calc R . .
H2B H 0.1004 0.0444 0.6451 0.031 Uiso 1 1 calc R . .
O4 O 0.12201(5) 0.13173(15) 0.62092(14) 0.0217(6) Uani 1 1 d . . .
C3 C 0.08416(8) 0.3232(3) 0.6576(2) 0.0280(9) Uani 1 1 d . . .
H3A H 0.0933 0.3793 0.6677 0.034 Uiso 1 1 calc R . .
H3B H 0.0729 0.3190 0.6846 0.034 Uiso 1 1 calc R . .
C4 C 0.06821(8) 0.3170(3) 0.5830(2) 0.0264(9) Uani 1 1 d . . .
H4A H 0.0546 0.2726 0.5753 0.032 Uiso 1 1 calc R . .
H4B H 0.0598 0.3731 0.5663 0.032 Uiso 1 1 calc R . .
O5 O 0.08501(5) 0.29452(16) 0.54794(14) 0.0224(6) Uani 1 1 d . . .
C5 C 0.12482(8) 0.2653(3) 0.7390(2) 0.0280(8) Uani 1 1 d . . .
H5A H 0.1354 0.2123 0.7515 0.034 Uiso 1 1 calc R . .
H5B H 0.1184 0.2788 0.7759 0.034 Uiso 1 1 calc R . .
C6 C 0.14093(9) 0.3394(3) 0.7294(2) 0.0281(9) Uani 1 1 d . . .
H6A H 0.1331 0.3952 0.7347 0.034 Uiso 1 1 calc R . .
H6B H 0.1586 0.3365 0.7637 0.034 Uiso 1 1 calc R . .
O6 O 0.14178(5) 0.33288(16) 0.66323(14) 0.0241(6) Uani 1 1 d . . .
N2 N 0.22831(7) 0.3096(2) 0.60269(19) 0.0286(8) Uani 1 1 d . B .
C7 C 0.22465(8) 0.3034(3) 0.5295(2) 0.0321(9) Uani 1 1 d . . .
H7A H 0.2294 0.2449 0.5194 0.039 Uiso 1 1 calc R . .
H7B H 0.2361 0.3455 0.5188 0.039 Uiso 1 1 calc R . .
C8 C 0.19674(8) 0.3217(3) 0.4859(2) 0.0318(10) Uani 1 1 d . . .
H8A H 0.1928 0.3836 0.4887 0.038 Uiso 1 1 calc R . .
H8B H 0.1937 0.3074 0.4380 0.038 Uiso 1 1 calc R . .
O7 O 0.18083(5) 0.27030(16) 0.51027(14) 0.0235(6) Uani 1 1 d . . .
C9 C 0.22676(9) 0.4017(3) 0.6224(3) 0.0338(10) Uani 1 1 d . . .
H9C H 0.2186 0.4372 0.5813 0.041 Uiso 1 1 calc R . .
H9D H 0.2443 0.4245 0.6466 0.041 Uiso 1 1 calc R . .
C10 C 0.21103(8) 0.4064(3) 0.6677(2) 0.0318(9) Uani 1 1 d . . .
H10A H 0.2205 0.3783 0.7117 0.038 Uiso 1 1 calc R . .
H10B H 0.2079 0.4674 0.6763 0.038 Uiso 1 1 calc R . .
O8 O 0.18692(5) 0.36310(17) 0.63416(15) 0.0275(6) Uani 1 1 d . . .
C11 C 0.25262(9) 0.2687(3) 0.6466(3) 0.0478(13) Uani 1 1 d . . .
H11A H 0.2532 0.2734 0.6939 0.057 Uiso 0.78 1 calc PR A 1
H11B H 0.2514 0.2065 0.6353 0.057 Uiso 0.78 1 calc PR A 1
H11C H 0.2508 0.2104 0.6289 0.057 Uiso 0.22 1 d PR A 2
H11D H 0.2653 0.2956 0.6310 0.057 Uiso 0.22 1 d PR A 2
C12A C 0.27752(12) 0.2992(5) 0.6458(4) 0.0486(16) Uani 0.78 1 d P B 1
H12A H 0.2909 0.2556 0.6681 0.058 Uiso 0.78 1 calc PR B 1
H12B H 0.2764 0.3044 0.5981 0.058 Uiso 0.78 1 calc PR B 1
O9A O 0.28523(10) 0.3796(4) 0.6786(4) 0.093(2) Uani 0.78 1 d PDU B 1
H9A H 0.3026(7) 0.378(7) 0.693(5) 0.139 Uiso 0.78 1 d PD C 1
C12B C 0.2655(5) 0.2569(15) 0.7102(12) 0.045(5) Uiso 0.22 1 d P B 2
H12C H 0.2801 0.2176 0.7155 0.054 Uiso 0.22 1 calc PR B 2
H12D H 0.2542 0.2291 0.7314 0.054 Uiso 0.22 1 calc PR B 2
O9B O 0.2751(4) 0.3365(12) 0.7441(10) 0.062(5) Uiso 0.22 1 d P B 2
N3 N 0.13034(7) -0.0106(2) 0.39527(17) 0.0258(7) Uani 1 1 d . . .
C13 C 0.14493(9) 0.0425(3) 0.3611(2) 0.0312(10) Uani 1 1 d . . .
H13A H 0.1327 0.0658 0.3179 0.037 Uiso 1 1 calc R . .
H13B H 0.1575 0.0054 0.3506 0.037 Uiso 1 1 calc R . .
C14 C 0.15901(8) 0.1163(3) 0.4061(2) 0.0304(9) Uani 1 1 d . . .
H14A H 0.1734 0.0940 0.4457 0.036 Uiso 1 1 calc R . .
H14B H 0.1661 0.1561 0.3806 0.036 Uiso 1 1 calc R . .
O10 O 0.14081(5) 0.15972(16) 0.42763(14) 0.0236(6) Uani 1 1 d . . .
C15 C 0.14867(9) -0.0610(3) 0.4528(2) 0.0297(9) Uani 1 1 d . . .
H15A H 0.1663 -0.0372 0.4648 0.036 Uiso 1 1 calc R . .
H15B H 0.1489 -0.1219 0.4390 0.036 Uiso 1 1 calc R . .
C16 C 0.14040(8) -0.0562(2) 0.5133(2) 0.0265(9) Uani 1 1 d . . .
H16A H 0.1239 -0.0872 0.5038 0.032 Uiso 1 1 calc R . .
H16B H 0.1536 -0.0830 0.5533 0.032 Uiso 1 1 calc R . .
O11 O 0.13739(5) 0.03382(15) 0.52618(14) 0.0244(6) Uani 1 1 d . . .
C17 C 0.11225(9) -0.0671(3) 0.3429(2) 0.0305(9) Uani 1 1 d . . .
H17A H 0.1226 -0.1058 0.3251 0.037 Uiso 1 1 calc R . .
H17B H 0.1017 -0.0303 0.3048 0.037 Uiso 1 1 calc R . .
C18 C 0.09428(10) -0.1221(3) 0.3651(2) 0.0354(10) Uani 1 1 d . . .
H18A H 0.0868 -0.0866 0.3924 0.042 Uiso 1 1 calc R . .
H18B H 0.0799 -0.1429 0.3247 0.042 Uiso 1 1 calc R . .
O12 O 0.10739(9) -0.1943(2) 0.4042(2) 0.0638(11) Uani 1 1 d D . .
H12 H 0.0980(13) -0.245(3) 0.390(4) 0.096 Uiso 1 1 d D . .
N4 N 0.09814(7) 0.45944(19) 0.33950(17) 0.0244(7) Uani 1 1 d . . .
C19 C 0.11875(9) 0.4259(3) 0.3158(2) 0.0312(9) Uani 1 1 d . . .
H19A H 0.1336 0.4662 0.3297 0.037 Uiso 1 1 calc R . .
H19B H 0.1120 0.4222 0.2657 0.037 Uiso 1 1 calc R . .
C20 C 0.12765(9) 0.3376(3) 0.3456(2) 0.0309(9) Uani 1 1 d . . .
H20A H 0.1138 0.2945 0.3258 0.037 Uiso 1 1 calc R . .
H20B H 0.1431 0.3196 0.3359 0.037 Uiso 1 1 calc R . .
O13 O 0.13362(5) 0.34378(16) 0.41634(14) 0.0233(6) Uani 1 1 d . . .
C21 C 0.07366(8) 0.4100(3) 0.3081(2) 0.0283(9) Uani 1 1 d . . .
H21A H 0.0773 0.3545 0.2901 0.034 Uiso 1 1 calc R . .
H21B H 0.0615 0.4433 0.2700 0.034 Uiso 1 1 calc R . .
C22 C 0.06179(8) 0.3935(3) 0.3613(2) 0.0268(9) Uani 1 1 d . . .
H22A H 0.0560 0.4484 0.3751 0.032 Uiso 1 1 calc R . .
H22B H 0.0467 0.3546 0.3431 0.032 Uiso 1 1 calc R . .
O14 O 0.08133(5) 0.35417(17) 0.41799(14) 0.0254(6) Uani 1 1 d . . .
C23 C 0.09426(9) 0.5521(2) 0.3204(2) 0.0322(10) Uani 1 1 d . . .
H23A H 0.0895 0.5572 0.2707 0.039 Uiso 1 1 calc R . .
H23B H 0.1108 0.5831 0.3421 0.039 Uiso 1 1 calc R . .
C24 C 0.07351(10) 0.5956(3) 0.3407(3) 0.0375(11) Uani 1 1 d . . .
H24A H 0.0564 0.5698 0.3157 0.045 Uiso 1 1 calc R . .
H24B H 0.0773 0.5885 0.3899 0.045 Uiso 1 1 calc R . .
O15 O 0.07359(7) 0.6849(2) 0.3240(2) 0.0502(9) Uani 1 1 d D . .
H15 H 0.0586(10) 0.724(4) 0.322(3) 0.075 Uiso 1 1 d D . .
O16 O 0.20658(6) 0.20879(18) 0.70504(15) 0.0296(6) Uani 1 1 d . . .
O17 O 0.17459(5) 0.12999(17) 0.71638(15) 0.0270(6) Uani 1 1 d . . .
C25 C 0.19570(8) 0.1690(2) 0.7406(2) 0.0239(8) Uani 1 1 d . . .
C26 C 0.21044(8) 0.1690(3) 0.8167(2) 0.0302(9) Uani 1 1 d . . .
C27 C 0.21981(14) 0.2591(4) 0.8412(3) 0.0626(17) Uani 1 1 d . . .
H27A H 0.2309 0.2801 0.8174 0.094 Uiso 1 1 calc R . .
H27B H 0.2296 0.2578 0.8901 0.094 Uiso 1 1 calc R . .
H27C H 0.2050 0.2977 0.8319 0.094 Uiso 1 1 calc R . .
C28 C 0.19337(12) 0.1362(4) 0.8542(3) 0.0589(16) Uani 1 1 d . . .
H28A H 0.1874 0.0778 0.8387 0.088 Uiso 1 1 calc R . .
H28B H 0.1785 0.1746 0.8451 0.088 Uiso 1 1 calc R . .
H28C H 0.2033 0.1353 0.9031 0.088 Uiso 1 1 calc R . .
C29 C 0.23333(13) 0.1095(5) 0.8292(3) 0.074(2) Uani 1 1 d . . .
H29A H 0.2442 0.1313 0.8049 0.112 Uiso 1 1 calc R . .
H29B H 0.2272 0.0514 0.8129 0.112 Uiso 1 1 calc R . .
H29C H 0.2435 0.1073 0.8779 0.112 Uiso 1 1 calc R . .
O18 O 0.20995(6) 0.13555(17) 0.58795(16) 0.0290(6) Uani 1 1 d . . .
O19 O 0.18834(5) 0.03290(17) 0.61924(16) 0.0298(7) Uani 1 1 d . . .
C30 C 0.20689(8) 0.0583(2) 0.6019(2) 0.0247(8) Uani 1 1 d . . .
C31 C 0.22710(8) -0.0082(3) 0.6017(2) 0.0301(9) Uani 1 1 d . . .
C32 C 0.23922(11) 0.0166(3) 0.5495(3) 0.0477(13) Uani 1 1 d . . .
H32A H 0.2469 0.0743 0.5599 0.071 Uiso 1 1 calc R . .
H32B H 0.2259 0.0167 0.5041 0.071 Uiso 1 1 calc R . .
H32C H 0.2527 -0.0253 0.5512 0.071 Uiso 1 1 calc R . .
C33 C 0.24741(9) -0.0067(3) 0.6729(3) 0.0400(11) Uani 1 1 d . . .
H33A H 0.2394 -0.0228 0.7057 0.060 Uiso 1 1 calc R . .
H33B H 0.2547 0.0514 0.6831 0.060 Uiso 1 1 calc R . .
H33C H 0.2612 -0.0479 0.6756 0.060 Uiso 1 1 calc R . .
C34 C 0.21522(10) -0.0987(3) 0.5864(3) 0.0464(13) Uani 1 1 d . . .
H34A H 0.2076 -0.1140 0.6201 0.070 Uiso 1 1 calc R . .
H34B H 0.2287 -0.1406 0.5881 0.070 Uiso 1 1 calc R . .
H34C H 0.2018 -0.0993 0.5411 0.070 Uiso 1 1 calc R . .
O20 O 0.08392(6) 0.03140(17) 0.45844(16) 0.0287(6) Uani 1 1 d . . .
O21 O 0.06267(6) 0.13335(16) 0.49223(15) 0.0267(6) Uani 1 1 d . . .
C35 C 0.06691(8) 0.0560(2) 0.4820(2) 0.0220(8) Uani 1 1 d . . .
C36 C 0.04971(8) -0.0134(2) 0.4943(2) 0.0285(9) Uani 1 1 d . . .
C37 C 0.03792(9) 0.0165(3) 0.5462(2) 0.0352(10) Uani 1 1 d . . .
H37A H 0.0517 0.0261 0.5901 0.053 Uiso 1 1 calc R . .
H37B H 0.0261 -0.0279 0.5509 0.053 Uiso 1 1 calc R . .
H37C H 0.0284 0.0704 0.5306 0.053 Uiso 1 1 calc R . .
C38 C 0.06490(11) -0.0973(3) 0.5183(3) 0.0492(14) Uani 1 1 d . . .
H38A H 0.0724 -0.1157 0.4850 0.074 Uiso 1 1 calc R . .
H38B H 0.0533 -0.1422 0.5232 0.074 Uiso 1 1 calc R . .
H38C H 0.0788 -0.0875 0.5621 0.074 Uiso 1 1 calc R . .
C39 C 0.02809(11) -0.0280(4) 0.4260(3) 0.0520(14) Uani 1 1 d . . .
H39A H 0.0355 -0.0470 0.3927 0.078 Uiso 1 1 calc R . .
H39B H 0.0186 0.0260 0.4106 0.078 Uiso 1 1 calc R . .
H39C H 0.0163 -0.0723 0.4308 0.078 Uiso 1 1 calc R . .
O22 O 0.08980(6) 0.10907(18) 0.34685(15) 0.0299(6) Uani 1 1 d . . .
O23 O 0.05991(5) 0.19457(18) 0.36038(14) 0.0279(6) Uani 1 1 d . . .
C40 C 0.06843(8) 0.1486(2) 0.3243(2) 0.0243(8) Uani 1 1 d . . .
C41 C 0.05238(9) 0.1385(3) 0.2495(2) 0.0333(10) Uani 1 1 d . . .
C42 C 0.06975(12) 0.1442(4) 0.2074(3) 0.0570(15) Uani 1 1 d . . .
H42A H 0.0830 0.0992 0.2220 0.086 Uiso 1 1 calc R . .
H42B H 0.0781 0.2010 0.2140 0.086 Uiso 1 1 calc R . .
H42C H 0.0593 0.1362 0.1594 0.086 Uiso 1 1 calc R . .
C43 C 0.03994(13) 0.0485(4) 0.2414(3) 0.0633(17) Uani 1 1 d . . .
H43A H 0.0290 0.0450 0.2687 0.095 Uiso 1 1 calc R . .
H43B H 0.0535 0.0045 0.2567 0.095 Uiso 1 1 calc R . .
H43C H 0.0295 0.0386 0.1936 0.095 Uiso 1 1 calc R . .
C44 C 0.03173(12) 0.2088(4) 0.2263(3) 0.0654(18) Uani 1 1 d . . .
H44A H 0.0206 0.2056 0.2533 0.098 Uiso 1 1 calc R . .
H44B H 0.0213 0.2003 0.1783 0.098 Uiso 1 1 calc R . .
H44C H 0.0401 0.2655 0.2324 0.098 Uiso 1 1 calc R . .
O24 O 0.09584(6) 0.50497(18) 0.49386(16) 0.0337(7) Uani 1 1 d . . .
O25 O 0.12078(7) 0.4992(2) 0.60304(17) 0.0430(8) Uani 1 1 d . . .
C45 C 0.10241(9) 0.5301(3) 0.5547(2) 0.0328(10) Uani 1 1 d . D .
C46 C 0.08707(11) 0.6037(3) 0.5707(3) 0.0463(13) Uani 1 1 d . . .
C47A C 0.07133(13) 0.5672(4) 0.6102(3) 0.0373(13) Uiso 0.78 1 d P D 1
H47D H 0.0821 0.5647 0.6585 0.056 Uiso 0.78 1 calc PR D 1
H47E H 0.0654 0.5090 0.5938 0.056 Uiso 0.78 1 calc PR D 1
H47F H 0.0564 0.6044 0.6040 0.056 Uiso 0.78 1 calc PR D 1
C48A C 0.07158(14) 0.6537(4) 0.5103(4) 0.0504(16) Uiso 0.78 1 d P D 1
H48A H 0.0812 0.7053 0.5065 0.076 Uiso 0.78 1 calc PR D 1
H48B H 0.0553 0.6709 0.5147 0.076 Uiso 0.78 1 calc PR D 1
H48C H 0.0680 0.6180 0.4697 0.076 Uiso 0.78 1 calc PR D 1
C49A C 0.10795(14) 0.6674(4) 0.6226(4) 0.0501(16) Uiso 0.78 1 d P D 1
H49A H 0.1241 0.6360 0.6449 0.075 Uiso 0.78 1 calc PR D 1
H49B H 0.1013 0.6882 0.6569 0.075 Uiso 0.78 1 calc PR D 1
H49C H 0.1111 0.7166 0.5976 0.075 Uiso 0.78 1 calc PR D 1
C47B C 0.0538(4) 0.5756(14) 0.5092(12) 0.043(5) Uiso 0.22 1 d P D 2
H47A H 0.0535 0.5152 0.4952 0.065 Uiso 0.22 1 calc PR D 2
H47B H 0.0495 0.6130 0.4693 0.065 Uiso 0.22 1 calc PR D 2
H47C H 0.0411 0.5840 0.5311 0.065 Uiso 0.22 1 calc PR D 2
C48B C 0.0912(6) 0.6778(18) 0.5426(16) 0.064(7) Uiso 0.22 1 d P D 2
H48D H 0.1081 0.7012 0.5700 0.096 Uiso 0.22 1 calc PR D 2
H48E H 0.0778 0.7198 0.5410 0.096 Uiso 0.22 1 calc PR D 2
H48F H 0.0907 0.6664 0.4966 0.096 Uiso 0.22 1 calc PR D 2
C49B C 0.0841(7) 0.593(2) 0.6335(18) 0.077(9) Uiso 0.22 1 d P D 2
H49D H 0.1008 0.6015 0.6701 0.116 Uiso 0.22 1 calc PR D 2
H49E H 0.0779 0.5342 0.6364 0.116 Uiso 0.22 1 calc PR D 2
H49F H 0.0716 0.6349 0.6378 0.116 Uiso 0.22 1 calc PR D 2
O26 O 0.13837(6) 0.52190(17) 0.45845(16) 0.0330(7) Uani 1 1 d . . .
O27 O 0.16585(7) 0.5142(2) 0.56466(17) 0.0426(8) Uani 1 1 d . . .
C50 C 0.15746(8) 0.5484(2) 0.5071(2) 0.0270(9) Uani 1 1 d . . .
C51 C 0.17155(9) 0.6294(3) 0.4977(3) 0.0368(11) Uani 1 1 d . . .
C52 C 0.16534(16) 0.7012(3) 0.5395(4) 0.075(2) Uani 1 1 d . . .
H52A H 0.1714 0.6842 0.5873 0.112 Uiso 1 1 calc R . .
H52B H 0.1466 0.7108 0.5231 0.112 Uiso 1 1 calc R . .
H52C H 0.1740 0.7546 0.5348 0.112 Uiso 1 1 calc R . .
C53 C 0.16200(13) 0.6582(4) 0.4236(3) 0.0607(16) Uani 1 1 d . . .
H53A H 0.1660 0.6135 0.3960 0.091 Uiso 1 1 calc R . .
H53B H 0.1706 0.7121 0.4198 0.091 Uiso 1 1 calc R . .
H53C H 0.1433 0.6675 0.4075 0.091 Uiso 1 1 calc R . .
C54 C 0.20027(12) 0.6124(4) 0.5234(5) 0.092(3) Uani 1 1 d . . .
H54A H 0.2040 0.5669 0.4961 0.137 Uiso 1 1 calc R . .
H54B H 0.2060 0.5940 0.5708 0.137 Uiso 1 1 calc R . .
H54C H 0.2094 0.6653 0.5198 0.137 Uiso 1 1 calc R . .
N5 N 0.14974(7) -0.0268(2) 0.66464(18) 0.0294(8) Uani 1 1 d . . .
C61 C 0.15313(9) -0.0929(3) 0.6912(2) 0.0322(10) Uani 1 1 d . . .
S1 S 0.15765(4) -0.18679(8) 0.72780(9) 0.0640(4) Uani 1 1 d . . .
N6 N 0.03555(7) 0.2822(2) 0.43802(18) 0.0272(7) Uani 1 1 d . . .
C62 C 0.01697(9) 0.2750(3) 0.4509(2) 0.0363(10) Uani 1 1 d . . .
S2 S -0.00861(3) 0.26472(17) 0.47008(10) 0.0882(7) Uani 1 1 d . . .
N7 N 0.16899(8) 0.4939(2) 0.7036(2) 0.0349(9) Uani 1 1 d . . .
C63 C 0.17678(9) 0.5236(3) 0.7571(2) 0.0327(10) Uani 1 1 d . . .
S3 S 0.18765(3) 0.56427(13) 0.83260(8) 0.0671(5) Uani 1 1 d . . .
N71 N 0.02742(12) 0.7518(4) 0.3343(4) 0.0867(19) Uani 1 1 d . . .
C71 C 0.00728(14) 0.7638(4) 0.3365(4) 0.0669(17) Uani 1 1 d . . .
C72 C -0.01865(15) 0.7817(6) 0.3375(5) 0.089(2) Uani 1 1 d . . .
N73 N 0.0302(3) 0.4354(9) 0.6667(7) 0.189(5) Uiso 1 1 d . . .
C73 C 0.0122(4) 0.4811(11) 0.6474(10) 0.186(6) Uiso 1 1 d . . .
C74 C -0.0062(4) 0.5044(12) 0.5721(11) 0.214(7) 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'
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
O6 Fe1 O4 115.11(11) . . ?
O6 Fe1 O5 112.59(11) . . ?
O4 Fe1 O5 112.00(11) . . ?
O6 Fe1 O3 75.54(10) . . ?
O4 Fe1 O3 148.58(9) . . ?
O5 Fe1 O3 87.92(10) . . ?
O6 Fe1 O1 89.34(10) . . ?
O4 Fe1 O1 75.54(10) . . ?
O5 Fe1 O1 148.19(10) . . ?
O3 Fe1 O1 75.13(9) . . ?
O6 Fe1 O2 148.36(10) . . ?
O4 Fe1 O2 86.97(10) . . ?
O5 Fe1 O2 75.68(10) . . ?
O3 Fe1 O2 74.30(9) . . ?
O1 Fe1 O2 73.90(9) . . ?
O6 Fe1 N1 74.39(11) . . ?
O4 Fe1 N1 74.80(11) . . ?
O5 Fe1 N1 74.69(11) . . ?
O3 Fe1 N1 135.71(10) . . ?
O1 Fe1 N1 135.54(11) . . ?
O2 Fe1 N1 135.83(11) . . ?
O6 Fe1 Fe2 105.20(7) . . ?
O4 Fe1 Fe2 105.50(7) . . ?
O5 Fe1 Fe2 105.43(8) . . ?
O3 Fe1 Fe2 43.95(6) . . ?
O1 Fe1 Fe2 44.43(7) . . ?
O2 Fe1 Fe2 44.55(6) . . ?
N1 Fe1 Fe2 179.58(9) . . ?
O10 Fe2 O13 95.69(11) . . ?
O10 Fe2 O7 94.59(11) . . ?
O13 Fe2 O7 95.93(11) . . ?
O10 Fe2 O3 159.77(11) . . ?
O13 Fe2 O3 79.27(10) . . ?
O7 Fe2 O3 105.37(11) . . ?
O10 Fe2 O1 103.35(11) . . ?
O13 Fe2 O1 160.76(11) . . ?
O7 Fe2 O1 80.03(10) . . ?
O3 Fe2 O1 83.67(10) . . ?
O10 Fe2 O2 79.20(10) . . ?
O13 Fe2 O2 104.03(11) . . ?
O7 Fe2 O2 159.54(11) . . ?
O3 Fe2 O2 83.03(10) . . ?
O1 Fe2 O2 82.47(10) . . ?
O10 Fe2 Fe1 121.63(8) . . ?
O13 Fe2 Fe1 120.89(8) . . ?
O7 Fe2 Fe1 121.51(8) . . ?
O3 Fe2 Fe1 49.47(7) . . ?
O1 Fe2 Fe1 49.91(7) . . ?
O2 Fe2 Fe1 50.51(7) . . ?
O1 Fe3 O7 81.96(11) . . ?
O1 Fe3 O16 100.38(11) . . ?
O7 Fe3 O16 174.46(12) . . ?
O1 Fe3 O8 98.52(11) . . ?
O7 Fe3 O8 93.97(11) . . ?
O16 Fe3 O8 90.65(12) . . ?
O1 Fe3 O18 99.86(11) . . ?
O7 Fe3 O18 87.38(11) . . ?
O16 Fe3 O18 87.27(12) . . ?
O8 Fe3 O18 161.58(11) . . ?
O1 Fe3 N2 161.13(12) . . ?
O7 Fe3 N2 79.44(12) . . ?
O16 Fe3 N2 98.43(12) . . ?
O8 Fe3 N2 79.67(12) . . ?
O18 Fe3 N2 82.54(11) . . ?
O1 Fe4 O4 82.01(10) . . ?
O1 Fe4 O11 94.22(11) . . ?
O4 Fe4 O11 92.63(11) . . ?
O1 Fe4 O19 101.02(11) . . ?
O4 Fe4 O19 176.45(11) . . ?
O11 Fe4 O19 89.00(12) . . ?
O1 Fe4 N5 170.36(12) . . ?
O4 Fe4 N5 90.16(12) . . ?
O11 Fe4 N5 91.75(13) . . ?
O19 Fe4 N5 86.64(12) . . ?
O1 Fe4 O17 89.36(11) . . ?
O4 Fe4 O17 90.10(11) . . ?
O11 Fe4 O17 175.77(11) . . ?
O19 Fe4 O17 88.10(12) . . ?
N5 Fe4 O17 85.01(13) . . ?
O2 Fe5 O10 80.81(10) . . ?
O2 Fe5 O11 100.60(11) . . ?
O10 Fe5 O11 94.41(11) . . ?
O2 Fe5 O20 97.69(10) . . ?
O10 Fe5 O20 176.27(12) . . ?
O11 Fe5 O20 89.22(12) . . ?
O2 Fe5 O22 101.56(11) . . ?
O10 Fe5 O22 90.13(12) . . ?
O11 Fe5 O22 157.82(11) . . ?
O20 Fe5 O22 86.82(12) . . ?
O2 Fe5 N3 159.67(11) . . ?
O10 Fe5 N3 78.96(11) . . ?
O11 Fe5 N3 79.07(11) . . ?
O20 Fe5 N3 102.62(11) . . ?
O22 Fe5 N3 80.52(12) . . ?
O2 Fe6 O5 83.29(11) . . ?
O2 Fe6 O14 93.55(11) . . ?
O5 Fe6 O14 91.10(11) . . ?
O2 Fe6 O23 99.63(11) . . ?
O5 Fe6 O23 176.99(11) . . ?
O14 Fe6 O23 89.42(12) . . ?
O2 Fe6 O21 90.68(11) . . ?
O5 Fe6 O21 89.29(11) . . ?
O14 Fe6 O21 175.77(11) . . ?
O23 Fe6 O21 89.98(12) . . ?
O2 Fe6 N6 171.61(12) . . ?
O5 Fe6 N6 90.59(12) . . ?
O14 Fe6 N6 92.31(12) . . ?
O23 Fe6 N6 86.43(12) . . ?
O21 Fe6 N6 83.47(12) . . ?
O3 Fe7 O13 80.18(10) . . ?
O3 Fe7 O14 101.04(11) . . ?
O13 Fe7 O14 94.76(11) . . ?
O3 Fe7 O24 99.17(11) . . ?
O13 Fe7 O24 176.53(13) . . ?
O14 Fe7 O24 88.71(12) . . ?
O3 Fe7 O26 102.26(12) . . ?
O13 Fe7 O26 91.61(12) . . ?
O14 Fe7 O26 156.57(12) . . ?
O24 Fe7 O26 85.18(13) . . ?
O3 Fe7 N4 157.99(11) . . ?
O13 Fe7 N4 78.06(11) . . ?
O14 Fe7 N4 77.63(11) . . ?
O24 Fe7 N4 102.74(12) . . ?
O26 Fe7 N4 81.69(12) . . ?
O3 Fe8 O6 81.29(11) . . ?
O3 Fe8 O8 96.60(11) . . ?
O6 Fe8 O8 90.10(11) . . ?
O3 Fe8 O27 97.26(12) . . ?
O6 Fe8 O27 177.52(13) . . ?
O8 Fe8 O27 88.06(13) . . ?
O3 Fe8 N7 169.38(13) . . ?
O6 Fe8 N7 90.88(13) . . ?
O8 Fe8 N7 90.55(14) . . ?
O27 Fe8 N7 90.81(14) . . ?
O3 Fe8 O25 89.46(12) . . ?
O6 Fe8 O25 91.77(13) . . ?
O8 Fe8 O25 173.87(13) . . ?
O27 Fe8 O25 90.22(15) . . ?
N7 Fe8 O25 83.59(14) . . ?
Fe3 O1 Fe4 113.22(13) . . ?
Fe3 O1 Fe2 96.00(10) . . ?
Fe4 O1 Fe2 134.29(14) . . ?
Fe3 O1 Fe1 134.33(13) . . ?
Fe4 O1 Fe1 96.47(10) . . ?
Fe2 O1 Fe1 85.66(9) . . ?
Fe6 O2 Fe5 114.03(13) . . ?
Fe6 O2 Fe2 134.94(13) . . ?
Fe5 O2 Fe2 96.31(10) . . ?
Fe6 O2 Fe1 95.69(10) . . ?
Fe5 O2 Fe1 133.68(13) . . ?
Fe2 O2 Fe1 84.93(9) . . ?
Fe8 O3 Fe7 115.20(11) . . ?
Fe8 O3 Fe2 131.01(14) . . ?
Fe7 O3 Fe2 96.44(11) . . ?
Fe8 O3 Fe1 97.12(11) . . ?
Fe7 O3 Fe1 131.88(13) . . ?
Fe2 O3 Fe1 86.58(9) . . ?
C5 N1 C1 113.6(3) . . ?
C5 N1 C3 113.6(3) . . ?
C1 N1 C3 113.2(3) . . ?
C5 N1 Fe1 105.0(2) . . ?
C1 N1 Fe1 105.4(2) . . ?
C3 N1 Fe1 105.0(2) . . ?
N1 C1 C2 108.7(3) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
O4 C2 C1 107.7(3) . . ?
O4 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O4 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C2 O4 Fe1 124.7(2) . . ?
C2 O4 Fe4 123.3(2) . . ?
Fe1 O4 Fe4 105.81(11) . . ?
N1 C3 C4 108.2(3) . . ?
N1 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
O5 C4 C3 108.1(3) . . ?
O5 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O5 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C4 O5 Fe1 124.1(2) . . ?
C4 O5 Fe6 124.7(2) . . ?
Fe1 O5 Fe6 105.02(11) . . ?
N1 C5 C6 108.5(3) . . ?
N1 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N1 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
O6 C6 C5 107.9(3) . . ?
O6 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
O6 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C6 O6 Fe1 124.9(2) . . ?
C6 O6 Fe8 125.7(2) . . ?
Fe1 O6 Fe8 106.05(12) . . ?
C11 N2 C7 112.2(4) . . ?
C11 N2 C9 111.4(4) . . ?
C7 N2 C9 110.5(3) . . ?
C11 N2 Fe3 113.1(3) . . ?
C7 N2 Fe3 103.2(2) . . ?
C9 N2 Fe3 106.0(2) . . ?
N2 C7 C8 110.4(3) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O7 C8 C7 107.9(3) . . ?
O7 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O7 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 O7 Fe2 135.4(3) . . ?
C8 O7 Fe3 119.0(3) . . ?
Fe2 O7 Fe3 98.98(11) . . ?
N2 C9 C10 109.0(3) . . ?
N2 C9 H9C 109.9 . . ?
C10 C9 H9C 109.9 . . ?
N2 C9 H9D 109.9 . . ?
C10 C9 H9D 109.9 . . ?
H9C C9 H9D 108.3 . . ?
O8 C10 C9 108.2(3) . . ?
O8 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
O8 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
C10 O8 Fe3 111.2(2) . . ?
C10 O8 Fe8 120.6(2) . . ?
Fe3 O8 Fe8 128.11(14) . . ?
C12B C11 N2 139.0(12) . . ?
C12A C11 N2 120.4(5) . . ?
C12A C11 H11A 107.2 . . ?
N2 C11 H11A 107.2 . . ?
C12A C11 H11B 107.2 . . ?
N2 C11 H11B 107.2 . . ?
H11A C11 H11B 106.9 . . ?
C12B C11 H11C 102.2 . . ?
C12A C11 H11C 105.2 . . ?
N2 C11 H11C 102.3 . . ?
C12B C11 H11D 102.6 . . ?
N2 C11 H11D 102.2 . . ?
H11C C11 H11D 104.8 . . ?
O9A C12A C11 113.5(6) . . ?
O9A C12A H12A 108.9 . . ?
C11 C12A H12A 108.9 . . ?
O9A C12A H12B 108.9 . . ?
C11 C12A H12B 108.9 . . ?
H12A C12A H12B 107.7 . . ?
C12A O9A H9A 104(8) . . ?
C11 C12B O9B 111.5(18) . . ?
C11 C12B H12C 109.3 . . ?
O9B C12B H12C 109.3 . . ?
C11 C12B H12D 109.3 . . ?
O9B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C17 N3 C15 112.3(3) . . ?
C17 N3 C13 107.5(3) . . ?
C15 N3 C13 110.4(3) . . ?
C17 N3 Fe5 118.4(3) . . ?
C15 N3 Fe5 105.3(2) . . ?
C13 N3 Fe5 102.5(2) . . ?
N3 C13 C14 110.9(3) . . ?
N3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
O10 C14 C13 107.1(3) . . ?
O10 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
O10 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C14 O10 Fe2 132.5(2) . . ?
C14 O10 Fe5 119.8(2) . . ?
Fe2 O10 Fe5 99.93(11) . . ?
N3 C15 C16 109.8(3) . . ?
N3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O11 C16 C15 107.4(3) . . ?
O11 C16 H16A 110.2 . . ?
C15 C16 H16A 110.2 . . ?
O11 C16 H16B 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C16 O11 Fe5 112.0(2) . . ?
C16 O11 Fe4 121.3(2) . . ?
Fe5 O11 Fe4 126.68(12) . . ?
N3 C17 C18 116.5(3) . . ?
N3 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
O12 C18 C17 111.5(4) . . ?
O12 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O12 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C18 O12 H12 111(5) . . ?
C23 N4 C21 110.8(3) . . ?
C23 N4 C19 107.4(3) . . ?
C21 N4 C19 110.9(3) . . ?
C23 N4 Fe7 119.2(3) . . ?
C21 N4 Fe7 106.0(2) . . ?
C19 N4 Fe7 102.3(2) . . ?
N4 C19 C20 110.4(3) . . ?
N4 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
O13 C20 C19 107.3(3) . . ?
O13 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
O13 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.5 . . ?
C20 O13 Fe2 131.6(2) . . ?
C20 O13 Fe7 120.7(2) . . ?
Fe2 O13 Fe7 99.37(11) . . ?
N4 C21 C22 109.0(3) . . ?
N4 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N4 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O14 C22 C21 107.0(3) . . ?
O14 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
O14 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C22 O14 Fe6 119.3(2) . . ?
C22 O14 Fe7 113.9(2) . . ?
Fe6 O14 Fe7 126.68(14) . . ?
N4 C23 C24 113.7(3) . . ?
N4 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N4 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
O15 C24 C23 106.9(4) . . ?
O15 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
O15 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C24 O15 H15 121(4) . . ?
C25 O16 Fe3 130.0(3) . . ?
C25 O17 Fe4 130.2(3) . . ?
O17 C25 O16 124.2(4) . . ?
O17 C25 C26 120.1(3) . . ?
O16 C25 C26 115.7(3) . . ?
C29 C26 C27 109.7(5) . . ?
C29 C26 C25 106.5(4) . . ?
C27 C26 C25 110.4(4) . . ?
C29 C26 C28 110.3(5) . . ?
C27 C26 C28 109.3(4) . . ?
C25 C26 C28 110.6(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O18 Fe3 127.8(3) . . ?
C30 O19 Fe4 135.0(2) . . ?
O18 C30 O19 123.6(3) . . ?
O18 C30 C31 118.7(3) . . ?
O19 C30 C31 117.6(3) . . ?
C33 C31 C30 105.7(3) . . ?
C33 C31 C32 110.3(4) . . ?
C30 C31 C32 110.3(3) . . ?
C33 C31 C34 109.4(4) . . ?
C30 C31 C34 110.9(3) . . ?
C32 C31 C34 110.1(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 O20 Fe5 132.0(2) . . ?
C35 O21 Fe6 129.3(2) . . ?
O21 C35 O20 124.3(3) . . ?
O21 C35 C36 118.6(3) . . ?
O20 C35 C36 117.0(3) . . ?
C35 C36 C39 105.7(4) . . ?
C35 C36 C38 110.6(4) . . ?
C39 C36 C38 109.8(4) . . ?
C35 C36 C37 111.3(3) . . ?
C39 C36 C37 109.2(4) . . ?
C38 C36 C37 110.1(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O22 Fe5 127.9(3) . . ?
C40 O23 Fe6 137.0(3) . . ?
O23 C40 O22 123.5(4) . . ?
O23 C40 C41 118.9(4) . . ?
O22 C40 C41 117.6(3) . . ?
C40 C41 C44 110.7(4) . . ?
C40 C41 C42 110.0(4) . . ?
C44 C41 C42 109.1(5) . . ?
C40 C41 C43 106.4(4) . . ?
C44 C41 C43 110.8(5) . . ?
C42 C41 C43 109.8(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O24 Fe7 128.6(3) . . ?
C45 O25 Fe8 136.9(3) . . ?
O25 C45 O24 124.4(4) . . ?
O25 C45 C46 117.3(4) . . ?
O24 C45 C46 118.2(4) . . ?
C48B C46 C49B 128(2) . . ?
C48A C46 C47A 113.6(5) . . ?
C48B C46 C45 110.0(13) . . ?
C49B C46 C45 112.4(15) . . ?
C48A C46 C45 113.4(5) . . ?
C47A C46 C45 108.6(4) . . ?
C48A C46 C49A 108.7(5) . . ?
C47A C46 C49A 105.6(5) . . ?
C45 C46 C49A 106.5(5) . . ?
C48B C46 C47B 99.9(16) . . ?
C49B C46 C47B 102.0(18) . . ?
C45 C46 C47B 99.2(8) . . ?
C46 C47A H47D 109.5 . . ?
C46 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46 C48A H48A 109.5 . . ?
C46 C48A H48B 109.5 . . ?
H48A C48A H48B 109.5 . . ?
C46 C48A H48C 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C46 C49A H49A 109.5 . . ?
C46 C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C46 C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C46 C47B H47A 109.5 . . ?
C46 C47B H47B 109.5 . . ?
H47A C47B H47B 109.5 . . ?
C46 C47B H47C 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C46 C48B H48D 109.5 . . ?
C46 C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C46 C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46 C49B H49D 109.5 . . ?
C46 C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C46 C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C50 O26 Fe7 129.9(3) . . ?
C50 O27 Fe8 136.6(3) . . ?
O26 C50 O27 124.6(4) . . ?
O26 C50 C51 119.0(4) . . ?
O27 C50 C51 116.4(4) . . ?
C54 C51 C50 109.5(4) . . ?
C54 C51 C53 110.6(5) . . ?
C50 C51 C53 111.6(4) . . ?
C54 C51 C52 110.2(6) . . ?
C50 C51 C52 106.8(4) . . ?
C53 C51 C52 108.1(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C61 N5 Fe4 162.6(4) . . ?
N5 C61 S1 179.2(6) . . ?
C62 N6 Fe6 148.9(4) . . ?
N6 C62 S2 179.0(5) . . ?
C63 N7 Fe8 171.2(4) . . ?
N7 C63 S3 179.3(5) . . ?
N71 C71 C72 178.0(9) . . ?
N73 C73 C74 130.2(19) . . ?
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 O6 1.962(3) . ?
Fe1 O4 1.971(2) . ?
Fe1 O5 1.973(3) . ?
Fe1 O3 2.235(2) . ?
Fe1 O1 2.253(2) . ?
Fe1 O2 2.275(3) . ?
Fe1 N1 2.288(3) . ?
Fe1 Fe2 2.9359(7) . ?
Fe2 O10 1.934(3) . ?
Fe2 O13 1.948(3) . ?
Fe2 O7 1.948(3) . ?
Fe2 O3 2.041(2) . ?
Fe2 O1 2.061(3) . ?
Fe2 O2 2.068(2) . ?
Fe3 O1 1.955(3) . ?
Fe3 O7 1.978(3) . ?
Fe3 O16 1.986(3) . ?
Fe3 O8 1.987(3) . ?
Fe3 O18 2.055(3) . ?
Fe3 N2 2.275(3) . ?
Fe4 O1 1.972(2) . ?
Fe4 O4 1.986(3) . ?
Fe4 O11 1.990(3) . ?
Fe4 O19 2.015(3) . ?
Fe4 N5 2.066(3) . ?
Fe4 O17 2.099(3) . ?
Fe5 O2 1.957(2) . ?
Fe5 O10 1.982(3) . ?
Fe5 O11 1.983(3) . ?
Fe5 O20 1.997(3) . ?
Fe5 O22 2.033(3) . ?
Fe5 N3 2.304(3) . ?
Fe6 O2 1.952(3) . ?
Fe6 O5 1.986(3) . ?
Fe6 O14 1.986(3) . ?
Fe6 O23 2.028(3) . ?
Fe6 O21 2.068(3) . ?
Fe6 N6 2.090(3) . ?
Fe7 O3 1.974(3) . ?
Fe7 O13 1.979(3) . ?
Fe7 O14 1.988(3) . ?
Fe7 O24 1.995(3) . ?
Fe7 O26 2.042(3) . ?
Fe7 N4 2.329(3) . ?
Fe8 O3 1.970(3) . ?
Fe8 O6 1.991(3) . ?
Fe8 O8 2.000(3) . ?
Fe8 O27 2.012(3) . ?
Fe8 N7 2.055(4) . ?
Fe8 O25 2.083(3) . ?
N1 C5 1.470(6) . ?
N1 C1 1.471(5) . ?
N1 C3 1.476(5) . ?
C1 C2 1.518(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O4 1.422(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.509(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O5 1.427(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O6 1.420(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N2 C11 1.478(6) . ?
N2 C7 1.490(6) . ?
N2 C9 1.498(5) . ?
C7 C8 1.518(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O7 1.416(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.511(6) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10 O8 1.436(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12B 1.29(3) . ?
C11 C12A 1.466(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9702 . ?
C12A O9A 1.416(9) . ?
C12A H11D 0.6403 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
O9A H9A 0.90(4) . ?
C12B O9B 1.43(3) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
N3 C17 1.485(5) . ?
N3 C15 1.495(5) . ?
N3 C13 1.508(5) . ?
C13 C14 1.512(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O10 1.418(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O11 1.442(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.509(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O12 1.426(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O12 H12 0.93(4) . ?
N4 C23 1.486(5) . ?
N4 C21 1.492(5) . ?
N4 C19 1.497(5) . ?
C19 C20 1.513(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O13 1.414(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.514(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O14 1.433(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O15 1.428(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O15 H15 1.01(4) . ?
O16 C25 1.279(5) . ?
O17 C25 1.253(5) . ?
C25 C26 1.521(6) . ?
C26 C29 1.514(7) . ?
C26 C27 1.515(6) . ?
C26 C28 1.524(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O18 C30 1.259(5) . ?
O19 C30 1.272(5) . ?
C30 C31 1.525(5) . ?
C31 C33 1.523(7) . ?
C31 C32 1.532(6) . ?
C31 C34 1.535(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O20 C35 1.274(4) . ?
O21 C35 1.255(4) . ?
C35 C36 1.521(5) . ?
C36 C39 1.529(7) . ?
C36 C38 1.533(6) . ?
C36 C37 1.535(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O22 C40 1.267(5) . ?
O23 C40 1.254(5) . ?
C40 C41 1.518(6) . ?
C41 C44 1.529(7) . ?
C41 C42 1.531(6) . ?
C41 C43 1.539(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O24 C45 1.266(5) . ?
O25 C45 1.251(6) . ?
C45 C46 1.532(6) . ?
C46 C48B 1.35(3) . ?
C46 C49B 1.40(3) . ?
C46 C48A 1.477(9) . ?
C46 C47A 1.517(7) . ?
C46 C49A 1.615(9) . ?
C46 C47B 1.89(2) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C49A H49A 0.9800 . ?
C49A H49B 0.9800 . ?
C49A H49C 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
O26 C50 1.252(5) . ?
O27 C50 1.254(5) . ?
C50 C51 1.528(5) . ?
C51 C54 1.511(8) . ?
C51 C53 1.529(7) . ?
C51 C52 1.535(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
N5 C61 1.150(5) . ?
C61 S1 1.625(4) . ?
N6 C62 1.162(5) . ?
C62 S2 1.618(5) . ?
N7 C63 1.151(6) . ?
C63 S3 1.618(5) . ?
N71 C71 1.150(8) . ?
C71 C72 1.474(10) . ?
N73 C73 1.171(19) . ?
C73 C74 1.59(2) . ?
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
O9A H9A S1 0.90(4) 2.45(4) 3.244(6) 147(7) 4_556
O12 H12 O15 0.93(4) 1.90(5) 2.760(6) 153(7) 1_545
O15 H15 N71 1.01(4) 1.89(4) 2.843(7) 155(5) .
