#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:59:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179357 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325460.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_4325460
loop_
_publ_author_name
'Lihong Li'
'Jan M. Becker'
'Laura E. N. Allan'
'Guy J. Clarkson'
'Scott S. Turner'
'Peter Scott'
_publ_section_title
;
 Structural and Electronic Modulation of Magnetic Properties in a Family
 of Chiral Iron Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5925
_journal_page_last               5935
_journal_paper_doi               10.1021/ic102291r
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C110 H116 Fe3 N12 O8'
_chemical_formula_weight         1901.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 90.526(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.9533(7)
_cell_length_b                   13.0045(3)
_cell_length_c                   26.7340(8)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.84
_cell_volume                     10065.5(5)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24234
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 4291 Friedel pairs'
_refine_ls_abs_structure_Flack   0.018(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         16354
_refine_ls_number_restraints     1192
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0582
_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)+(0.0887P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                11575
_reflns_number_total             16354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102291r_si_001_1.cif
_cod_data_source_block           jb34
_cod_database_code               4325460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 n 0.30418(14) 0.4663(3) 0.18962(17) 0.0180(7) Uani 1 1 d U
C1 C 0.27354(17) 0.4060(4) 0.2130(2) 0.0181(7) Uani 1 1 d U
H1A H 0.2630 0.3459 0.1963 0.022 Uiso 1 1 calc R
C2 C 0.25660(17) 0.4266(4) 0.2598(2) 0.0173(7) Uani 1 1 d U
H2A H 0.2353 0.3801 0.2744 0.021 Uiso 1 1 calc R
N2 n 0.26943(14) 0.5112(3) 0.28553(17) 0.0170(6) Uani 1 1 d U
C3 C 0.30023(17) 0.5712(4) 0.2625(2) 0.0185(7) Uani 1 1 d U
H3A H 0.3104 0.6321 0.2788 0.022 Uiso 1 1 calc R
C4 C 0.31790(17) 0.5483(4) 0.2159(2) 0.0183(7) Uani 1 1 d U
H4A H 0.3406 0.5924 0.2021 0.022 Uiso 1 1 calc R
Fe1 Fe 0.24478(2) 0.55093(5) 0.36360(3) 0.01365(17) Uani 1 1 d U
O1 O 0.26593(11) 0.6962(3) 0.35614(14) 0.0173(6) Uani 1 1 d U
C5 C 0.30326(17) 0.7451(5) 0.3690(2) 0.0202(6) Uani 1 1 d U
C6 C 0.30479(19) 0.8532(5) 0.3631(2) 0.0242(7) Uani 1 1 d U
H6A H 0.2785 0.8884 0.3502 0.029 Uiso 1 1 calc R
C7 C 0.34449(18) 0.9091(5) 0.3759(2) 0.0274(8) Uani 1 1 d U
H7A H 0.3446 0.9816 0.3718 0.033 Uiso 1 1 calc R
C8 C 0.3839(2) 0.8601(5) 0.3947(2) 0.0272(8) Uani 1 1 d U
H8A H 0.4109 0.8980 0.4032 0.033 Uiso 1 1 calc R
C9 C 0.38237(18) 0.7572(5) 0.4002(2) 0.0252(7) Uani 1 1 d U
H9A H 0.4092 0.7233 0.4126 0.030 Uiso 1 1 calc R
C10 C 0.34346(18) 0.6971(5) 0.3887(2) 0.0219(6) Uani 1 1 d U
C11 C 0.34612(18) 0.5862(4) 0.3979(2) 0.0213(7) Uani 1 1 d U
H11A H 0.3747 0.5604 0.4103 0.026 Uiso 1 1 calc R
N3 n 0.31349(14) 0.5205(4) 0.39093(17) 0.0197(6) Uani 1 1 d U
C12 C 0.32286(18) 0.4101(4) 0.4036(2) 0.0224(7) Uani 1 1 d U
H12A H 0.2942 0.3821 0.4192 0.027 Uiso 1 1 calc R
C13 C 0.36306(18) 0.3896(5) 0.4408(2) 0.0299(11) Uani 1 1 d U
H13A H 0.3617 0.3180 0.4522 0.045 Uiso 1 1 calc R
H13B H 0.3604 0.4358 0.4695 0.045 Uiso 1 1 calc R
H13C H 0.3925 0.4018 0.4241 0.045 Uiso 1 1 calc R
C14 C 0.33038(18) 0.3503(5) 0.3553(2) 0.0220(7) Uani 1 1 d U
C15 C 0.30708(18) 0.2582(5) 0.3466(2) 0.0237(7) Uani 1 1 d U
H15A H 0.2856 0.2338 0.3705 0.028 Uiso 1 1 calc R
C16 C 0.31469(19) 0.2016(5) 0.3036(2) 0.0264(8) Uani 1 1 d U
H16A H 0.2990 0.1382 0.2986 0.032 Uiso 1 1 calc R
C17 C 0.34541(18) 0.2373(5) 0.2674(2) 0.0267(8) Uani 1 1 d U
H17A H 0.3497 0.2000 0.2373 0.032 Uiso 1 1 calc R
C18 C 0.36944(18) 0.3277(4) 0.2762(2) 0.0250(8) Uani 1 1 d U
H18A H 0.3909 0.3516 0.2521 0.030 Uiso 1 1 calc R
C19 C 0.36254(18) 0.3842(5) 0.3201(2) 0.0231(8) Uani 1 1 d U
H19A H 0.3796 0.4454 0.3260 0.028 Uiso 1 1 calc R
O2 O 0.21696(11) 0.4115(3) 0.36157(14) 0.0168(6) Uani 1 1 d U
C20 C 0.19496(17) 0.3544(4) 0.3934(2) 0.0174(6) Uani 1 1 d U
C21 C 0.17728(17) 0.2582(4) 0.3782(2) 0.0197(7) Uani 1 1 d U
H21A H 0.1812 0.2365 0.3446 0.024 Uiso 1 1 calc R
C22 C 0.15434(18) 0.1945(4) 0.4113(2) 0.0219(8) Uani 1 1 d U
H22A H 0.1424 0.1306 0.3999 0.026 Uiso 1 1 calc R
C23 C 0.14856(18) 0.2225(4) 0.4607(2) 0.0232(8) Uani 1 1 d U
H23A H 0.1336 0.1772 0.4832 0.028 Uiso 1 1 calc R
C24 C 0.16476(18) 0.3176(4) 0.4772(2) 0.0226(7) Uani 1 1 d U
H24A H 0.1607 0.3372 0.5111 0.027 Uiso 1 1 calc R
C25 C 0.18720(17) 0.3850(4) 0.4439(2) 0.0186(6) Uani 1 1 d U
C26 C 0.20080(16) 0.4842(4) 0.4644(2) 0.0170(7) Uani 1 1 d U
H26A H 0.1957 0.4943 0.4991 0.020 Uiso 1 1 calc R
N4 n 0.21883(13) 0.5586(4) 0.44083(16) 0.0166(6) Uani 1 1 d U
C27 C 0.22857(18) 0.6558(4) 0.4683(2) 0.0183(6) Uani 1 1 d U
H27A H 0.2599 0.6790 0.4578 0.022 Uiso 1 1 calc R
C28 C 0.22979(19) 0.6487(4) 0.5249(2) 0.0240(10) Uani 1 1 d U
H28A H 0.2501 0.5920 0.5352 0.036 Uiso 1 1 calc R
H28B H 0.1985 0.6362 0.5373 0.036 Uiso 1 1 calc R
H28C H 0.2416 0.7134 0.5389 0.036 Uiso 1 1 calc R
C29 C 0.19480(17) 0.7376(4) 0.4509(2) 0.0195(6) Uani 1 1 d U
C30 C 0.21013(19) 0.8370(4) 0.4401(2) 0.0219(7) Uani 1 1 d U
H30A H 0.2420 0.8527 0.4437 0.026 Uiso 1 1 calc R
C31 C 0.18013(19) 0.9124(5) 0.4244(2) 0.0244(8) Uani 1 1 d U
H31A H 0.1914 0.9791 0.4167 0.029 Uiso 1 1 calc R
C32 C 0.13307(19) 0.8911(4) 0.4197(2) 0.0253(8) Uani 1 1 d U
H32A H 0.1122 0.9427 0.4084 0.030 Uiso 1 1 calc R
C33 C 0.11713(19) 0.7944(4) 0.4319(2) 0.0236(8) Uani 1 1 d U
H33A H 0.0850 0.7800 0.4301 0.028 Uiso 1 1 calc R
C34 C 0.14750(18) 0.7184(4) 0.4466(2) 0.0209(7) Uani 1 1 d U
H34A H 0.1360 0.6517 0.4540 0.025 Uiso 1 1 calc R
N5 n 0.17897(14) 0.6098(3) 0.32619(17) 0.0168(6) Uani 1 1 d U
C35 C 0.15091(16) 0.5466(5) 0.3007(2) 0.0187(7) Uani 1 1 d U
H35A H 0.1567 0.4747 0.3013 0.022 Uiso 1 1 calc R
C36 C 0.11365(17) 0.5836(4) 0.2735(2) 0.0194(7) Uani 1 1 d U
H36A H 0.0952 0.5362 0.2551 0.023 Uiso 1 1 calc R
N6 n 0.10251(14) 0.6834(4) 0.27186(18) 0.0187(6) Uani 1 1 d U
C37 C 0.13018(16) 0.7468(5) 0.2983(2) 0.0178(7) Uani 1 1 d U
H37A H 0.1234 0.8182 0.2990 0.021 Uiso 1 1 calc R
C38 C 0.16816(17) 0.7104(4) 0.3245(2) 0.0174(7) Uani 1 1 d U
H38A H 0.1873 0.7580 0.3418 0.021 Uiso 1 1 calc R
Fe2 Fe 0.03920(3) 0.74277(7) 0.23211(3) 0.01689(17) Uani 1 1 d U
O3 O 0.02039(13) 0.6025(3) 0.21388(16) 0.0260(6) Uani 1 1 d U
C39 C 0.0279(2) 0.5410(5) 0.1760(3) 0.0350(7) Uani 1 1 d U
C40 C 0.0078(2) 0.4440(5) 0.1746(3) 0.0423(9) Uani 1 1 d U
H40A H -0.0119 0.4241 0.2011 0.051 Uiso 1 1 calc R
C41 C 0.0153(3) 0.3763(6) 0.1367(3) 0.0516(10) Uani 1 1 d U
H41A H 0.0002 0.3115 0.1364 0.062 Uiso 1 1 calc R
C42 C 0.0455(3) 0.4031(6) 0.0980(3) 0.0565(10) Uani 1 1 d U
H42A H 0.0517 0.3546 0.0723 0.068 Uiso 1 1 calc R
C43 C 0.0662(3) 0.4972(6) 0.0965(3) 0.0520(9) Uani 1 1 d U
H43A H 0.0860 0.5144 0.0697 0.062 Uiso 1 1 calc R
C44 C 0.0579(2) 0.5709(6) 0.1358(3) 0.0421(8) Uani 1 1 d U
C45 C 0.0791(2) 0.6693(5) 0.1303(3) 0.0379(8) Uani 1 1 d U
H45A H 0.0974 0.6780 0.1013 0.045 Uiso 1 1 calc R
N7 n 0.07675(16) 0.7476(4) 0.15949(19) 0.0322(6) Uani 1 1 d U
C46 C 0.1027(2) 0.8411(5) 0.1424(3) 0.0357(7) Uani 1 1 d U
H46A H 0.1190 0.8211 0.1110 0.043 Uiso 1 1 calc R
C47 C 0.1398(2) 0.8725(6) 0.1798(3) 0.0468(13) Uani 1 1 d U
H47A H 0.1607 0.8145 0.1858 0.070 Uiso 1 1 calc R
H47B H 0.1253 0.8926 0.2113 0.070 Uiso 1 1 calc R
H47C H 0.1573 0.9307 0.1665 0.070 Uiso 1 1 calc R
C48 C 0.06927(19) 0.9285(5) 0.1282(2) 0.0317(7) Uani 1 1 d U
C49 C 0.03608(18) 0.9122(5) 0.0916(2) 0.0299(8) Uani 1 1 d U
H49A H 0.0331 0.8461 0.0768 0.036 Uiso 1 1 calc R
C50 C 0.0068(2) 0.9919(5) 0.0760(2) 0.0292(8) Uani 1 1 d U
H50A H -0.0159 0.9800 0.0509 0.035 Uiso 1 1 calc R
C51 C 0.0114(2) 1.0881(5) 0.0976(2) 0.0306(9) Uani 1 1 d U
H51A H -0.0087 1.1427 0.0881 0.037 Uiso 1 1 calc R
C52 C 0.0456(2) 1.1034(5) 0.1332(3) 0.0335(9) Uani 1 1 d U
H52A H 0.0496 1.1700 0.1472 0.040 Uiso 1 1 calc R
C53 C 0.0740(2) 1.0253(5) 0.1489(3) 0.0337(8) Uani 1 1 d U
H53A H 0.0969 1.0376 0.1739 0.040 Uiso 1 1 calc R
O4 O 0.05629(13) 0.8838(3) 0.25267(16) 0.0263(6) Uani 1 1 d U
C54 C 0.0456(2) 0.9416(5) 0.2901(3) 0.0315(7) Uani 1 1 d U
C55 C 0.0683(2) 1.0385(5) 0.2957(3) 0.0385(8) Uani 1 1 d U
H55A H 0.0916 1.0585 0.2729 0.046 Uiso 1 1 calc R
C56 C 0.0560(3) 1.1048(6) 0.3355(3) 0.0457(9) Uani 1 1 d U
H56A H 0.0716 1.1687 0.3391 0.055 Uiso 1 1 calc R
C57 C 0.0253(3) 1.0821(5) 0.3661(3) 0.0491(10) Uani 1 1 d U
H57A H 0.0177 1.1295 0.3918 0.059 Uiso 1 1 calc R
C58 C 0.0013(3) 0.9866(5) 0.3633(3) 0.0451(9) Uani 1 1 d U
H58A H -0.0226 0.9712 0.3863 0.054 Uiso 1 1 calc R
C59 C 0.0131(2) 0.9164(5) 0.3265(3) 0.0357(7) Uani 1 1 d U
C60 C -0.0088(2) 0.8145(5) 0.3299(2) 0.0295(7) Uani 1 1 d U
H60A H -0.0308 0.8058 0.3556 0.035 Uiso 1 1 calc R
N8 n -0.00148(15) 0.7366(4) 0.30203(18) 0.0243(6) Uani 1 1 d U
C61 C -0.02665(19) 0.6402(5) 0.3140(2) 0.0267(7) Uani 1 1 d U
H61A H -0.0402 0.6143 0.2818 0.032 Uiso 1 1 calc R
C62 C -0.06602(19) 0.6468(5) 0.3510(3) 0.0340(12) Uani 1 1 d U
H62A H -0.0890 0.6965 0.3390 0.051 Uiso 1 1 calc R
H62B H -0.0539 0.6690 0.3837 0.051 Uiso 1 1 calc R
H62C H -0.0805 0.5791 0.3544 0.051 Uiso 1 1 calc R
C63 C 0.00679(19) 0.5583(5) 0.3325(2) 0.0269(7) Uani 1 1 d U
C64 C -0.0013(2) 0.4569(5) 0.3204(3) 0.0326(8) Uani 1 1 d U
H64A H -0.0257 0.4408 0.2977 0.039 Uiso 1 1 calc R
C65 C 0.0251(2) 0.3779(5) 0.3402(3) 0.0350(9) Uani 1 1 d U
H65A H 0.0188 0.3087 0.3309 0.042 Uiso 1 1 calc R
C66 C 0.0611(2) 0.4000(5) 0.3737(3) 0.0325(9) Uani 1 1 d U
H66A H 0.0792 0.3465 0.3879 0.039 Uiso 1 1 calc R
C67 C 0.0695(2) 0.5021(5) 0.3857(2) 0.0297(8) Uani 1 1 d U
H67A H 0.0940 0.5188 0.4083 0.036 Uiso 1 1 calc R
C68 C 0.04284(19) 0.5797(5) 0.3653(2) 0.0268(8) Uani 1 1 d U
H68A H 0.0493 0.6491 0.3739 0.032 Uiso 1 1 calc R
N9 n -0.02512(14) 0.8027(4) 0.19362(18) 0.0181(6) Uani 1 1 d U
C69 C -0.03388(17) 0.9034(4) 0.1889(2) 0.0178(7) Uani 1 1 d U
H69A H -0.0125 0.9520 0.2021 0.021 Uiso 1 1 calc R
C70 C -0.07357(16) 0.9373(5) 0.1651(2) 0.0175(7) Uani 1 1 d U
H70A H -0.0790 1.0093 0.1633 0.021 Uiso 1 1 calc R
N10 n -0.10470(14) 0.8739(3) 0.14454(17) 0.0166(6) Uani 1 1 d U
C71 C -0.09535(17) 0.7740(4) 0.1488(2) 0.0175(7) Uani 1 1 d U
H71A H -0.1164 0.7258 0.1348 0.021 Uiso 1 1 calc R
C72 C -0.05618(16) 0.7379(5) 0.1729(2) 0.0179(7) Uani 1 1 d U
H72A H -0.0510 0.6658 0.1748 0.021 Uiso 1 1 calc R
Fe3 Fe -0.17166(2) 0.93339(6) 0.10881(3) 0.01603(18) Uani 1 1 d U
O5 O -0.14665(12) 1.0736(3) 0.11670(14) 0.0197(6) Uani 1 1 d U
C73 C -0.12171(18) 1.1373(4) 0.0896(2) 0.0208(6) Uani 1 1 d U
C74 C -0.11060(18) 1.2340(4) 0.1102(2) 0.0247(7) Uani 1 1 d U
H74A H -0.1203 1.2508 0.1430 0.030 Uiso 1 1 calc R
C75 C -0.08571(19) 1.3047(5) 0.0827(2) 0.0288(8) Uani 1 1 d U
H75A H -0.0789 1.3700 0.0970 0.035 Uiso 1 1 calc R
C76 C -0.0702(2) 1.2822(5) 0.0340(2) 0.0295(8) Uani 1 1 d U
H76A H -0.0529 1.3311 0.0155 0.035 Uiso 1 1 calc R
C77 C -0.08087(19) 1.1871(4) 0.0141(2) 0.0258(8) Uani 1 1 d U
H77A H -0.0709 1.1708 -0.0188 0.031 Uiso 1 1 calc R
C78 C -0.10623(18) 1.1132(4) 0.0413(2) 0.0217(7) Uani 1 1 d U
C79 C -0.11397(17) 1.0148(4) 0.0173(2) 0.0203(7) Uani 1 1 d U
H79A H -0.1008 1.0062 -0.0148 0.024 Uiso 1 1 calc R
N11 n -0.13658(14) 0.9379(4) 0.03451(17) 0.0200(6) Uani 1 1 d U
C80 C -0.13824(18) 0.8490(4) -0.0012(2) 0.0234(7) Uani 1 1 d U
H80A H -0.1208 0.8701 -0.0317 0.028 Uiso 1 1 calc R
C81 C -0.18871(18) 0.8315(5) -0.0178(2) 0.0273(11) Uani 1 1 d U
H81A H -0.2009 0.8946 -0.0330 0.041 Uiso 1 1 calc R
H81B H -0.2073 0.8134 0.0114 0.041 Uiso 1 1 calc R
H81C H -0.1901 0.7755 -0.0423 0.041 Uiso 1 1 calc R
C82 C -0.11428(18) 0.7538(5) 0.0199(2) 0.0244(7) Uani 1 1 d U
C83 C -0.1365(2) 0.6614(5) 0.0289(2) 0.0273(8) Uani 1 1 d U
H83A H -0.1689 0.6560 0.0230 0.033 Uiso 1 1 calc R
C84 C -0.1122(2) 0.5768(5) 0.0462(2) 0.0300(8) Uani 1 1 d U
H84A H -0.1280 0.5141 0.0522 0.036 Uiso 1 1 calc R
C85 C -0.0651(2) 0.5822(5) 0.0549(2) 0.0292(8) Uani 1 1 d U
H85A H -0.0486 0.5239 0.0669 0.035 Uiso 1 1 calc R
C86 C -0.0423(2) 0.6745(5) 0.0459(2) 0.0273(8) Uani 1 1 d U
H86A H -0.0100 0.6796 0.0519 0.033 Uiso 1 1 calc R
C87 C -0.06702(19) 0.7599(5) 0.0280(2) 0.0252(8) Uani 1 1 d U
H87A H -0.0512 0.8224 0.0213 0.030 Uiso 1 1 calc R
O6 O -0.19163(11) 0.7874(3) 0.11448(15) 0.0204(6) Uani 1 1 d U
N12 n -0.24451(15) 0.9619(4) 0.08418(18) 0.0237(6) Uani 1 1 d U
C88 C -0.22976(17) 0.7359(5) 0.1077(2) 0.0220(6) Uani 1 1 d U
C89 C -0.23035(19) 0.6285(5) 0.1167(2) 0.0245(7) Uani 1 1 d U
H89A H -0.2026 0.5956 0.1273 0.029 Uiso 1 1 calc R
C90 C -0.26960(18) 0.5704(5) 0.1106(2) 0.0271(8) Uani 1 1 d U
H90A H -0.2689 0.4988 0.1177 0.033 Uiso 1 1 calc R
C91 C -0.3111(2) 0.6173(5) 0.0939(2) 0.0285(8) Uani 1 1 d U
H91A H -0.3384 0.5777 0.0890 0.034 Uiso 1 1 calc R
C92 C -0.31115(18) 0.7212(5) 0.0848(2) 0.0269(8) Uani 1 1 d U
H92A H -0.3389 0.7527 0.0735 0.032 Uiso 1 1 calc R
C93 C -0.27176(18) 0.7828(5) 0.0917(2) 0.0241(6) Uani 1 1 d U
C94 C -0.27559(18) 0.8906(5) 0.0811(2) 0.0240(7) Uani 1 1 d U
H94A H -0.3053 0.9130 0.0703 0.029 Uiso 1 1 calc R
C95 C -0.25965(18) 1.0676(5) 0.0705(2) 0.0267(7) Uani 1 1 d U
H95A H -0.2929 1.0629 0.0603 0.032 Uiso 1 1 calc R
C96 C -0.23355(19) 1.1019(5) 0.0253(2) 0.0311(11) Uani 1 1 d U
H96A H -0.2383 1.0523 -0.0019 0.047 Uiso 1 1 calc R
H96B H -0.2006 1.1063 0.0335 0.047 Uiso 1 1 calc R
H96C H -0.2448 1.1696 0.0146 0.047 Uiso 1 1 calc R
C97 C -0.25734(19) 1.1368(5) 0.1159(2) 0.0283(7) Uani 1 1 d U
C98 C -0.2836(2) 1.1131(5) 0.1578(2) 0.0311(8) Uani 1 1 d U
H98A H -0.3035 1.0550 0.1573 0.037 Uiso 1 1 calc R
C99 C -0.2807(2) 1.1737(5) 0.1999(3) 0.0345(9) Uani 1 1 d U
H99A H -0.2982 1.1556 0.2284 0.041 Uiso 1 1 calc R
C100 C -0.2533(2) 1.2596(5) 0.2019(3) 0.0357(9) Uani 1 1 d U
H10A H -0.2515 1.3002 0.2314 0.043 Uiso 1 1 calc R
C101 C -0.2283(2) 1.2857(5) 0.1599(3) 0.0341(8) Uani 1 1 d U
H10B H -0.2100 1.3463 0.1601 0.041 Uiso 1 1 calc R
C102 C -0.22966(19) 1.2250(5) 0.1177(3) 0.0307(8) Uani 1 1 d U
H10C H -0.2116 1.2431 0.0895 0.037 Uiso 1 1 calc R
C201 C 0.1071(3) 1.2984(6) 0.2334(3) 0.0581(16) Uani 1 1 d U
H20A H 0.1012 1.3568 0.2111 0.087 Uiso 1 1 calc R
H20B H 0.1106 1.3231 0.2679 0.087 Uiso 1 1 calc R
H20C H 0.0810 1.2503 0.2315 0.087 Uiso 1 1 calc R
C202 C 0.1510(2) 1.2440(6) 0.2177(3) 0.0491(11) Uani 1 1 d U
H20D H 0.1463 1.2111 0.1846 0.059 Uiso 1 1 calc R
H20E H 0.1765 1.2942 0.2150 0.059 Uiso 1 1 calc R
O203 O 0.16220(16) 1.1680(4) 0.25425(19) 0.0452(9) Uani 1 1 d U
C204 C 0.1999(3) 1.1101(6) 0.2456(3) 0.0484(11) Uani 1 1 d U
H20F H 0.2274 1.1553 0.2443 0.058 Uiso 1 1 calc R
H20G H 0.1965 1.0764 0.2126 0.058 Uiso 1 1 calc R
C205 C 0.2076(2) 1.0303(6) 0.2842(3) 0.0490(14) Uani 1 1 d U
H20H H 0.2350 0.9897 0.2758 0.073 Uiso 1 1 calc R
H20I H 0.1806 0.9851 0.2857 0.073 Uiso 1 1 calc R
H20J H 0.2124 1.0633 0.3168 0.073 Uiso 1 1 calc R
C301 C -0.1305(3) 0.4685(7) 0.2101(3) 0.0618(16) Uani 1 1 d U
H30B H -0.1600 0.5025 0.2167 0.093 Uiso 1 1 calc R
H30C H -0.1297 0.4461 0.1751 0.093 Uiso 1 1 calc R
H30D H -0.1051 0.5168 0.2165 0.093 Uiso 1 1 calc R
C302 C -0.1253(3) 0.3769(7) 0.2438(3) 0.0572(12) Uani 1 1 d U
H30E H -0.1237 0.3997 0.2791 0.069 Uiso 1 1 calc R
H30F H -0.1523 0.3310 0.2397 0.069 Uiso 1 1 calc R
O303 O -0.08413(17) 0.3226(4) 0.2314(2) 0.0539(10) Uani 1 1 d U
C304 C -0.0777(3) 0.2336(7) 0.2609(3) 0.0565(12) Uani 1 1 d U
H30G H -0.1048 0.1875 0.2576 0.068 Uiso 1 1 calc R
H30H H -0.0738 0.2524 0.2966 0.068 Uiso 1 1 calc R
C305 C -0.0352(3) 0.1813(6) 0.2420(3) 0.0593(16) Uani 1 1 d U
H30I H -0.0283 0.1212 0.2629 0.089 Uiso 1 1 calc R
H30J H -0.0091 0.2293 0.2435 0.089 Uiso 1 1 calc R
H30K H -0.0403 0.1593 0.2074 0.089 Uiso 1 1 calc R
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'
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_3
C4 N1 C1 114.5(5) .
C4 N1 Fe3 123.2(3) 3_545
C1 N1 Fe3 122.2(4) 3_545
N1 C1 C2 123.6(5) .
N1 C1 H1A 118.2 .
C2 C1 H1A 118.2 .
N2 C2 C1 121.7(5) .
N2 C2 H2A 119.2 .
C1 C2 H2A 119.2 .
C3 N2 C2 115.0(5) .
C3 N2 Fe1 120.4(4) .
C2 N2 Fe1 124.5(3) .
N2 C3 C4 122.8(5) .
N2 C3 H3A 118.6 .
C4 C3 H3A 118.6 .
N1 C4 C3 122.4(5) .
N1 C4 H4A 118.8 .
C3 C4 H4A 118.8 .
O2 Fe1 O1 170.61(15) .
O2 Fe1 N3 102.43(16) .
O1 Fe1 N3 85.66(16) .
O2 Fe1 N4 85.71(16) .
O1 Fe1 N4 99.09(16) .
N3 Fe1 N4 90.70(16) .
O2 Fe1 N2 84.16(15) .
O1 Fe1 N2 91.38(15) .
N3 Fe1 N2 88.44(16) .
N4 Fe1 N2 169.40(17) .
O2 Fe1 N5 87.56(15) .
O1 Fe1 N5 83.93(15) .
N3 Fe1 N5 168.37(17) .
N4 Fe1 N5 96.03(16) .
N2 Fe1 N5 86.65(16) .
C5 O1 Fe1 133.9(4) .
O1 C5 C6 119.0(5) .
O1 C5 C10 124.1(5) .
C6 C5 C10 116.9(5) .
C7 C6 C5 120.9(6) .
C7 C6 H6A 119.5 .
C5 C6 H6A 119.5 .
C8 C7 C6 121.2(6) .
C8 C7 H7A 119.4 .
C6 C7 H7A 119.4 .
C9 C8 C7 117.7(6) .
C9 C8 H8A 121.2 .
C7 C8 H8A 121.2 .
C8 C9 C10 123.8(6) .
C8 C9 H9A 118.1 .
C10 C9 H9A 118.1 .
C9 C10 C5 119.4(6) .
C9 C10 C11 118.1(5) .
C5 C10 C11 122.6(5) .
N3 C11 C10 126.3(5) .
N3 C11 H11A 116.8 .
C10 C11 H11A 116.8 .
C11 N3 C12 118.2(4) .
C11 N3 Fe1 127.1(4) .
C12 N3 Fe1 114.7(3) .
N3 C12 C14 108.9(4) .
N3 C12 C13 116.4(5) .
C14 C12 C13 110.1(4) .
N3 C12 H12A 107.0 .
C14 C12 H12A 107.0 .
C13 C12 H12A 107.0 .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C15 C14 C19 118.8(5) .
C15 C14 C12 120.5(5) .
C19 C14 C12 120.7(5) .
C16 C15 C14 121.1(5) .
C16 C15 H15A 119.5 .
C14 C15 H15A 119.5 .
C15 C16 C17 120.3(6) .
C15 C16 H16A 119.9 .
C17 C16 H16A 119.9 .
C18 C17 C16 119.1(6) .
C18 C17 H17A 120.4 .
C16 C17 H17A 120.4 .
C17 C18 C19 120.8(5) .
C17 C18 H18A 119.6 .
C19 C18 H18A 119.6 .
C18 C19 C14 119.9(5) .
C18 C19 H19A 120.0 .
C14 C19 H19A 120.0 .
C20 O2 Fe1 134.8(3) .
O2 C20 C21 119.8(5) .
O2 C20 C25 122.9(5) .
C21 C20 C25 117.3(5) .
C22 C21 C20 121.4(6) .
C22 C21 H21A 119.3 .
C20 C21 H21A 119.3 .
C23 C22 C21 121.0(5) .
C23 C22 H22A 119.5 .
C21 C22 H22A 119.5 .
C22 C23 C24 119.6(5) .
C22 C23 H23A 120.2 .
C24 C23 H23A 120.2 .
C23 C24 C25 120.4(6) .
C23 C24 H24A 119.8 .
C25 C24 H24A 119.8 .
C24 C25 C20 120.1(5) .
C24 C25 C26 115.9(5) .
C20 C25 C26 124.0(5) .
N4 C26 C25 126.8(5) .
N4 C26 H26A 116.6 .
C25 C26 H26A 116.6 .
C26 N4 C27 118.6(5) .
C26 N4 Fe1 125.1(4) .
C27 N4 Fe1 115.9(3) .
N4 C27 C29 109.0(4) .
N4 C27 C28 116.4(4) .
C29 C27 C28 111.0(4) .
N4 C27 H27A 106.6 .
C29 C27 H27A 106.6 .
C28 C27 H27A 106.6 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C34 C29 C30 117.5(5) .
C34 C29 C27 122.0(5) .
C30 C29 C27 120.5(4) .
C31 C30 C29 121.5(5) .
C31 C30 H30A 119.2 .
C29 C30 H30A 119.2 .
C30 C31 C32 120.0(5) .
C30 C31 H31A 120.0 .
C32 C31 H31A 120.0 .
C33 C32 C31 119.2(5) .
C33 C32 H32A 120.4 .
C31 C32 H32A 120.4 .
C34 C33 C32 120.5(5) .
C34 C33 H33A 119.8 .
C32 C33 H33A 119.8 .
C33 C34 C29 121.2(5) .
C33 C34 H34A 119.4 .
C29 C34 H34A 119.4 .
C35 N5 C38 116.1(5) .
C35 N5 Fe1 121.3(4) .
C38 N5 Fe1 122.4(4) .
N5 C35 C36 121.5(5) .
N5 C35 H35A 119.3 .
C36 C35 H35A 119.3 .
N6 C36 C35 122.8(5) .
N6 C36 H36A 118.6 .
C35 C36 H36A 118.6 .
C36 N6 C37 115.8(5) .
C36 N6 Fe2 123.0(4) .
C37 N6 Fe2 121.1(4) .
N6 C37 C38 121.6(5) .
N6 C37 H37A 119.2 .
C38 C37 H37A 119.2 .
N5 C38 C37 122.3(5) .
N5 C38 H38A 118.8 .
C37 C38 H38A 118.8 .
O3 Fe2 O4 177.7(2) .
O3 Fe2 N8 91.57(19) .
O4 Fe2 N8 86.14(18) .
O3 Fe2 N7 86.9(2) .
O4 Fe2 N7 95.3(2) .
N8 Fe2 N7 177.0(2) .
O3 Fe2 N6 91.21(16) .
O4 Fe2 N6 89.21(16) .
N8 Fe2 N6 91.50(17) .
N7 Fe2 N6 91.11(17) .
O3 Fe2 N9 88.96(16) .
O4 Fe2 N9 90.58(16) .
N8 Fe2 N9 87.39(16) .
N7 Fe2 N9 90.01(17) .
N6 Fe2 N9 178.88(18) .
C39 O3 Fe2 135.3(4) .
O3 C39 C40 120.2(7) .
O3 C39 C44 121.1(6) .
C40 C39 C44 118.7(6) .
C41 C40 C39 122.5(8) .
C41 C40 H40A 118.7 .
C39 C40 H40A 118.7 .
C40 C41 C42 119.5(8) .
C40 C41 H41A 120.2 .
C42 C41 H41A 120.2 .
C43 C42 C41 121.3(7) .
C43 C42 H42A 119.4 .
C41 C42 H42A 119.4 .
C42 C43 C44 119.9(8) .
C42 C43 H43A 120.0 .
C44 C43 H43A 120.0 .
C45 C44 C39 125.6(6) .
C45 C44 C43 116.4(7) .
C39 C44 C43 118.0(7) .
N7 C45 C44 128.5(7) .
N7 C45 H45A 115.7 .
C44 C45 H45A 115.7 .
C45 N7 C46 115.3(5) .
C45 N7 Fe2 122.2(5) .
C46 N7 Fe2 122.4(4) .
N7 C46 C47 111.7(5) .
N7 C46 C48 110.9(5) .
C47 C46 C48 113.8(6) .
N7 C46 H46A 106.6 .
C47 C46 H46A 106.6 .
C48 C46 H46A 106.6 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C53 C48 C49 119.3(6) .
C53 C48 C46 121.0(6) .
C49 C48 C46 119.6(6) .
C48 C49 C50 120.9(6) .
C48 C49 H49A 119.6 .
C50 C49 H49A 119.6 .
C51 C50 C49 119.4(6) .
C51 C50 H50A 120.3 .
C49 C50 H50A 120.3 .
C52 C51 C50 118.8(6) .
C52 C51 H51A 120.6 .
C50 C51 H51A 120.6 .
C53 C52 C51 121.9(7) .
C53 C52 H52A 119.0 .
C51 C52 H52A 119.0 .
C52 C53 C48 119.7(6) .
C52 C53 H53A 120.1 .
C48 C53 H53A 120.1 .
C54 O4 Fe2 134.0(4) .
O4 C54 C59 124.8(6) .
O4 C54 C55 118.7(6) .
C59 C54 C55 116.5(6) .
C56 C55 C54 119.7(7) .
C56 C55 H55A 120.1 .
C54 C55 H55A 120.1 .
C57 C56 C55 122.3(7) .
C57 C56 H56A 118.9 .
C55 C56 H56A 118.9 .
C56 C57 C58 121.4(7) .
C56 C57 H57A 119.3 .
C58 C57 H57A 119.3 .
C59 C58 C57 119.2(7) .
C59 C58 H58A 120.4 .
C57 C58 H58A 120.4 .
C58 C59 C54 120.7(6) .
C58 C59 C60 116.1(6) .
C54 C59 C60 123.1(6) .
N8 C60 C59 127.3(6) .
N8 C60 H60A 116.4 .
C59 C60 H60A 116.4 .
C60 N8 C61 117.4(5) .
C60 N8 Fe2 123.7(4) .
C61 N8 Fe2 118.4(4) .
N8 C61 C63 110.5(4) .
N8 C61 C62 117.7(5) .
C63 C61 C62 107.8(5) .
N8 C61 H61A 106.8 .
C63 C61 H61A 106.8 .
C62 C61 H61A 106.8 .
C61 C62 H62A 109.5 .
C61 C62 H62B 109.5 .
H62A C62 H62B 109.5 .
C61 C62 H62C 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C64 C63 C68 117.8(6) .
C64 C63 C61 119.2(5) .
C68 C63 C61 122.7(6) .
C63 C64 C65 121.9(6) .
C63 C64 H64A 119.0 .
C65 C64 H64A 119.0 .
C64 C65 C66 119.9(6) .
C64 C65 H65A 120.1 .
C66 C65 H65A 120.1 .
C67 C66 C65 118.4(6) .
C67 C66 H66A 120.8 .
C65 C66 H66A 120.8 .
C68 C67 C66 120.7(6) .
C68 C67 H67A 119.7 .
C66 C67 H67A 119.7 .
C67 C68 C63 121.3(6) .
C67 C68 H68A 119.4 .
C63 C68 H68A 119.4 .
C69 N9 C72 116.6(5) .
C69 N9 Fe2 122.3(4) .
C72 N9 Fe2 121.1(4) .
N9 C69 C70 120.8(5) .
N9 C69 H69A 119.6 .
C70 C69 H69A 119.6 .
N10 C70 C69 123.2(5) .
N10 C70 H70A 118.4 .
C69 C70 H70A 118.4 .
C71 N10 C70 115.5(5) .
C71 N10 Fe3 122.5(4) .
C70 N10 Fe3 121.9(4) .
N10 C71 C72 122.5(5) .
N10 C71 H71A 118.7 .
C72 C71 H71A 118.7 .
N9 C72 C71 121.4(5) .
N9 C72 H72A 119.3 .
C71 C72 H72A 119.3 .
O5 Fe3 O6 168.52(17) .
O5 Fe3 N12 102.88(16) .
O6 Fe3 N12 84.64(16) .
O5 Fe3 N11 84.36(16) .
O6 Fe3 N11 103.10(17) .
N12 Fe3 N11 99.73(17) .
O5 Fe3 N10 87.65(15) .
O6 Fe3 N10 83.76(15) .
N12 Fe3 N10 166.61(17) .
N11 Fe3 N10 89.40(16) .
O5 Fe3 N1 80.99(16) 3_455
O6 Fe3 N1 90.83(16) 3_455
N12 Fe3 N1 87.25(16) 3_455
N11 Fe3 N1 164.88(16) 3_455
N10 Fe3 N1 86.27(16) 3_455
C73 O5 Fe3 136.4(4) .
O5 C73 C78 123.0(5) .
O5 C73 C74 118.1(5) .
C78 C73 C74 118.9(5) .
C75 C74 C73 120.4(6) .
C75 C74 H74A 119.8 .
C73 C74 H74A 119.8 .
C74 C75 C76 121.6(6) .
C74 C75 H75A 119.2 .
C76 C75 H75A 119.2 .
C77 C76 C75 118.0(5) .
C77 C76 H76A 121.0 .
C75 C76 H76A 121.0 .
C76 C77 C78 121.7(6) .
C76 C77 H77A 119.2 .
C78 C77 H77A 119.2 .
C73 C78 C77 119.5(5) .
C73 C78 C79 123.7(5) .
C77 C78 C79 116.8(5) .
N11 C79 C78 127.4(5) .
N11 C79 H79A 116.3 .
C78 C79 H79A 116.3 .
C79 N11 C80 112.7(5) .
C79 N11 Fe3 125.1(4) .
C80 N11 Fe3 122.2(3) .
N11 C80 C82 112.1(5) .
N11 C80 C81 108.7(4) .
C82 C80 C81 114.4(5) .
N11 C80 H80A 107.0 .
C82 C80 H80A 107.0 .
C81 C80 H80A 107.0 .
C80 C81 H81A 109.5 .
C80 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C80 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
C83 C82 C87 118.9(6) .
C83 C82 C80 123.9(5) .
C87 C82 C80 117.1(5) .
C84 C83 C82 120.7(5) .
C84 C83 H83A 119.6 .
C82 C83 H83A 119.6 .
C85 C84 C83 121.0(6) .
C85 C84 H84A 119.5 .
C83 C84 H84A 119.5 .
C84 C85 C86 118.9(6) .
C84 C85 H85A 120.5 .
C86 C85 H85A 120.5 .
C85 C86 C87 120.0(5) .
C85 C86 H86A 120.0 .
C87 C86 H86A 120.0 .
C82 C87 C86 120.5(5) .
C82 C87 H87A 119.8 .
C86 C87 H87A 119.8 .
C88 O6 Fe3 136.6(4) .
C94 N12 C95 116.3(4) .
C94 N12 Fe3 123.6(4) .
C95 N12 Fe3 120.0(3) .
O6 C88 C89 119.6(5) .
O6 C88 C93 122.9(6) .
C89 C88 C93 117.5(5) .
C90 C89 C88 122.3(6) .
C90 C89 H89A 118.9 .
C88 C89 H89A 118.9 .
C89 C90 C91 119.9(6) .
C89 C90 H90A 120.0 .
C91 C90 H90A 120.0 .
C92 C91 C90 118.6(6) .
C92 C91 H91A 120.7 .
C90 C91 H91A 120.7 .
C91 C92 C93 122.7(6) .
C91 C92 H92A 118.7 .
C93 C92 H92A 118.7 .
C92 C93 C88 119.0(6) .
C92 C93 C94 118.1(5) .
C88 C93 C94 122.8(5) .
N12 C94 C93 129.4(5) .
N12 C94 H94A 115.3 .
C93 C94 H94A 115.3 .
N12 C95 C96 108.9(5) .
N12 C95 C97 109.9(5) .
C96 C95 C97 116.9(5) .
N12 C95 H95A 106.9 .
C96 C95 H95A 106.9 .
C97 C95 H95A 106.9 .
C95 C96 H96A 109.5 .
C95 C96 H96B 109.5 .
H96A C96 H96B 109.5 .
C95 C96 H96C 109.5 .
H96A C96 H96C 109.5 .
H96B C96 H96C 109.5 .
C98 C97 C102 118.1(6) .
C98 C97 C95 119.6(6) .
C102 C97 C95 122.4(6) .
C99 C98 C97 120.0(6) .
C99 C98 H98A 120.0 .
C97 C98 H98A 120.0 .
C100 C99 C98 122.0(7) .
C100 C99 H99A 119.0 .
C98 C99 H99A 119.0 .
C99 C100 C101 118.3(7) .
C99 C100 H10A 120.8 .
C101 C100 H10A 120.8 .
C102 C101 C100 120.9(6) .
C102 C101 H10B 119.6 .
C100 C101 H10B 119.6 .
C101 C102 C97 120.6(6) .
C101 C102 H10C 119.7 .
C97 C102 H10C 119.7 .
C202 C201 H20A 109.5 .
C202 C201 H20B 109.5 .
H20A C201 H20B 109.5 .
C202 C201 H20C 109.5 .
H20A C201 H20C 109.5 .
H20B C201 H20C 109.5 .
O203 C202 C201 108.7(6) .
O203 C202 H20D 110.0 .
C201 C202 H20D 110.0 .
O203 C202 H20E 110.0 .
C201 C202 H20E 110.0 .
H20D C202 H20E 108.3 .
C204 O203 C202 116.7(6) .
O203 C204 C205 112.9(6) .
O203 C204 H20F 109.0 .
C205 C204 H20F 109.0 .
O203 C204 H20G 109.0 .
C205 C204 H20G 109.0 .
H20F C204 H20G 107.8 .
C204 C205 H20H 109.5 .
C204 C205 H20I 109.5 .
H20H C205 H20I 109.5 .
C204 C205 H20J 109.5 .
H20H C205 H20J 109.5 .
H20I C205 H20J 109.5 .
C302 C301 H30B 109.5 .
C302 C301 H30C 109.5 .
H30B C301 H30C 109.5 .
C302 C301 H30D 109.5 .
H30B C301 H30D 109.5 .
H30C C301 H30D 109.5 .
O303 C302 C301 109.5(7) .
O303 C302 H30E 109.8 .
C301 C302 H30E 109.8 .
O303 C302 H30F 109.8 .
C301 C302 H30F 109.8 .
H30E C302 H30F 108.2 .
C304 O303 C302 112.5(6) .
O303 C304 C305 106.8(7) .
O303 C304 H30G 110.4 .
C305 C304 H30G 110.4 .
O303 C304 H30H 110.4 .
C305 C304 H30H 110.4 .
H30G C304 H30H 108.6 .
C304 C305 H30I 109.5 .
C304 C305 H30J 109.5 .
H30I C305 H30J 109.5 .
C304 C305 H30K 109.5 .
H30I C305 H30K 109.5 .
H30J C305 H30K 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C4 1.336(7) .
N1 C1 1.342(7) .
N1 Fe3 2.317(5) 3_545
C1 C2 1.374(7) .
C1 H1A 0.9500 .
C2 N2 1.348(7) .
C2 H2A 0.9500 .
N2 C3 1.339(7) .
N2 Fe1 2.271(5) .
C3 C4 1.382(7) .
C3 H3A 0.9500 .
C4 H4A 0.9500 .
Fe1 O2 1.985(4) .
Fe1 O1 1.996(4) .
Fe1 N3 2.150(4) .
Fe1 N4 2.206(4) .
Fe1 N5 2.276(4) .
O1 C5 1.298(6) .
C5 C6 1.415(8) .
C5 C10 1.418(8) .
C6 C7 1.400(8) .
C6 H6A 0.9500 .
C7 C8 1.396(8) .
C7 H7A 0.9500 .
C8 C9 1.347(9) .
C8 H8A 0.9500 .
C9 C10 1.403(8) .
C9 H9A 0.9500 .
C10 C11 1.464(8) .
C11 N3 1.287(7) .
C11 H11A 0.9500 .
N3 C12 1.500(7) .
C12 C14 1.525(8) .
C12 C13 1.546(7) .
C12 H12A 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.393(8) .
C14 C19 1.402(8) .
C15 C16 1.384(8) .
C15 H15A 0.9500 .
C16 C17 1.399(8) .
C16 H16A 0.9500 .
C17 C18 1.385(8) .
C17 H17A 0.9500 .
C18 C19 1.400(8) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
O2 C20 1.300(6) .
C20 C21 1.411(7) .
C20 C25 1.428(8) .
C21 C22 1.385(8) .
C21 H21A 0.9500 .
C22 C23 1.381(8) .
C22 H22A 0.9500 .
C23 C24 1.393(8) .
C23 H23A 0.9500 .
C24 C25 1.412(8) .
C24 H24A 0.9500 .
C25 C26 1.454(7) .
C26 N4 1.271(7) .
C26 H26A 0.9500 .
N4 C27 1.488(7) .
C27 C29 1.516(7) .
C27 C28 1.516(8) .
C27 H27A 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C34 1.396(7) .
C29 C30 1.398(8) .
C30 C31 1.374(8) .
C30 H30A 0.9500 .
C31 C32 1.395(8) .
C31 H31A 0.9500 .
C32 C33 1.380(8) .
C32 H32A 0.9500 .
C33 C34 1.377(8) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
N5 C35 1.338(7) .
N5 C38 1.345(7) .
C35 C36 1.382(7) .
C35 H35A 0.9500 .
C36 N6 1.338(7) .
C36 H36A 0.9500 .
N6 C37 1.345(7) .
N6 Fe2 2.247(4) .
C37 C38 1.382(7) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
Fe2 O3 1.964(4) .
Fe2 O4 1.977(4) .
Fe2 N8 2.220(5) .
Fe2 N7 2.235(5) .
Fe2 N9 2.258(4) .
O3 C39 1.310(7) .
C39 C40 1.389(9) .
C39 C44 1.441(10) .
C40 C41 1.361(10) .
C40 H40A 0.9500 .
C41 C42 1.406(12) .
C41 H41A 0.9500 .
C42 C43 1.364(11) .
C42 H42A 0.9500 .
C43 C44 1.444(10) .
C43 H43A 0.9500 .
C44 C45 1.428(10) .
C45 N7 1.284(9) .
C45 H45A 0.9500 .
N7 C46 1.502(8) .
C46 C47 1.518(9) .
C46 C48 1.538(9) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C53 1.381(10) .
C48 C49 1.382(9) .
C49 C50 1.399(8) .
C49 H49A 0.9500 .
C50 C51 1.384(9) .
C50 H50A 0.9500 .
C51 C52 1.383(9) .
C51 H51A 0.9500 .
C52 C53 1.370(9) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
O4 C54 1.291(8) .
C54 C59 1.399(9) .
C54 C55 1.429(9) .
C55 C56 1.418(10) .
C55 H55A 0.9500 .
C56 C57 1.250(11) .
C56 H56A 0.9500 .
C57 C58 1.425(10) .
C57 H57A 0.9500 .
C58 C59 1.387(9) .
C58 H58A 0.9500 .
C59 C60 1.471(9) .
C60 N8 1.276(8) .
C60 H60A 0.9500 .
N8 C61 1.487(7) .
C61 C63 1.520(8) .
C61 C62 1.520(8) .
C61 H61A 1.0000 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C64 1.377(9) .
C63 C68 1.385(8) .
C64 C65 1.383(8) .
C64 H64A 0.9500 .
C65 C66 1.397(9) .
C65 H65A 0.9500 .
C66 C67 1.387(9) .
C66 H66A 0.9500 .
C67 C68 1.380(8) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
N9 C69 1.340(7) .
N9 C72 1.348(7) .
C69 C70 1.381(7) .
C69 H69A 0.9500 .
C70 N10 1.336(7) .
C70 H70A 0.9500 .
N10 C71 1.332(7) .
N10 Fe3 2.288(4) .
C71 C72 1.380(7) .
C71 H71A 0.9500 .
C72 H72A 0.9500 .
Fe3 O5 1.972(4) .
Fe3 O6 1.991(4) .
Fe3 N12 2.235(4) .
Fe3 N11 2.240(4) .
Fe3 N1 2.317(5) 3_455
O5 C73 1.319(6) .
C73 C78 1.406(8) .
C73 C74 1.409(8) .
C74 C75 1.383(8) .
C74 H74A 0.9500 .
C75 C76 1.413(9) .
C75 H75A 0.9500 .
C76 C77 1.382(8) .
C76 H76A 0.9500 .
C77 C78 1.415(8) .
C77 H77A 0.9500 .
C78 C79 1.448(8) .
C79 N11 1.283(7) .
C79 H79A 0.9500 .
N11 C80 1.500(7) .
C80 C82 1.526(8) .
C80 C81 1.540(7) .
C80 H80A 1.0000 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C83 1.385(8) .
C82 C87 1.385(8) .
C83 C84 1.385(8) .
C83 H83A 0.9500 .
C84 C85 1.381(8) .
C84 H84A 0.9500 .
C85 C86 1.393(8) .
C85 H85A 0.9500 .
C86 C87 1.404(8) .
C86 H86A 0.9500 .
C87 H87A 0.9500 .
O6 C88 1.302(6) .
N12 C94 1.293(7) .
N12 C95 1.488(8) .
C88 C89 1.418(9) .
C88 C93 1.423(8) .
C89 C90 1.373(8) .
C89 H89A 0.9500 .
C90 C91 1.418(8) .
C90 H90A 0.9500 .
C91 C92 1.372(9) .
C91 H91A 0.9500 .
C92 C93 1.405(8) .
C92 H92A 0.9500 .
C93 C94 1.434(9) .
C94 H94A 0.9500 .
C95 C96 1.499(8) .
C95 C97 1.513(9) .
C95 H95A 1.0000 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.395(9) .
C97 C102 1.400(9) .
C98 C99 1.376(9) .
C98 H98A 0.9500 .
C99 C100 1.371(9) .
C99 H99A 0.9500 .
C100 C101 1.384(9) .
C100 H10A 0.9500 .
C101 C102 1.377(9) .
C101 H10B 0.9500 .
C102 H10C 0.9500 .
C201 C202 1.518(11) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C202 O203 1.425(9) .
C202 H20D 0.9900 .
C202 H20E 0.9900 .
O203 C204 1.348(8) .
C204 C205 1.479(10) .
C204 H20F 0.9900 .
C204 H20G 0.9900 .
C205 H20H 0.9800 .
C205 H20I 0.9800 .
C205 H20J 0.9800 .
C301 C302 1.499(12) .
C301 H30B 0.9800 .
C301 H30C 0.9800 .
C301 H30D 0.9800 .
C302 O303 1.426(9) .
C302 H30E 0.9900 .
C302 H30F 0.9900 .
O303 C304 1.411(10) .
C304 C305 1.499(11) .
C304 H30G 0.9900 .
C304 H30H 0.9900 .
C305 H30I 0.9800 .
C305 H30J 0.9800 .
C305 H30K 0.9800 .
