#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001585.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_7001585
loop_
_publ_author_name
'Mayilmurugan, Ramasamy'
'Stoeckli-Evans, Helen'
'Suresh, Eringathodi'
'Palaniandavar, Mallayan'
_publ_section_title
;
 Chemoselective and biomimetic hydroxylation of hydrocarbons by
 non-heme μ-oxo-bridged diiron(iii) catalysts using m-CPBA as oxidant
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5101
_journal_page_last               5114
_journal_paper_doi               10.1039/b820771b
_journal_year                    2009
_chemical_formula_moiety         'C72 H92 Fe2 N4 O5, 2(H2 O)'
_chemical_formula_sum            'C72 H96 Fe2 N4 O7'
_chemical_formula_weight         1241.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.532(7)
_cell_angle_beta                 102.963(7)
_cell_angle_gamma                100.443(7)
_cell_formula_units_Z            2
_cell_length_a                   14.1982(12)
_cell_length_b                   15.1411(13)
_cell_length_c                   17.9586(16)
_cell_measurement_reflns_used    13456
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.20
_cell_volume                     3581.5(6)
_computing_cell_refinement       'X-Area V1.23'
_computing_data_collection       'X-Area V1.23 (STOE, 2004)'
_computing_data_reduction        'X-RED32 V1.05 (STOE, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.1477
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34448
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DELrefABS routine in PLATON (Spek, 2003)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         12744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                6957
_reflns_number_total             12744
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b820771b.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3581.5(5)
_cod_database_code               7001585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53091(5) -0.03948(5) 0.33677(4) 0.02174(18) Uani 1 1 d . . .
Fe2 Fe 0.47273(5) 0.01704(5) 0.15240(4) 0.02134(18) Uani 1 1 d . . .
O1 O 0.5044(3) -0.0094(2) 0.2448(2) 0.0300(8) Uani 1 1 d . . .
O2 O 0.5470(2) -0.1653(2) 0.3172(2) 0.0280(8) Uani 1 1 d . . .
O3 O 0.6689(2) 0.0147(2) 0.3865(2) 0.0290(8) Uani 1 1 d . . .
O4 O 0.5352(2) 0.1453(2) 0.1695(2) 0.0289(8) Uani 1 1 d . . .
O5 O 0.3397(2) 0.0359(2) 0.1330(2) 0.0284(8) Uani 1 1 d . . .
N1 N 0.3844(3) -0.0995(3) 0.3369(2) 0.0247(9) Uani 1 1 d . . .
N2 N 0.5015(3) 0.0573(3) 0.4256(2) 0.0250(9) Uani 1 1 d . . .
N3 N 0.5731(3) -0.0128(3) 0.0861(2) 0.0225(9) Uani 1 1 d . . .
N4 N 0.4035(3) -0.1193(3) 0.0811(2) 0.0245(9) Uani 1 1 d . . .
C1 C 0.4840(4) -0.2375(3) 0.2655(3) 0.0251(11) Uani 1 1 d . . .
C2 C 0.3791(4) -0.2481(3) 0.2521(3) 0.0260(11) Uani 1 1 d . . .
C3 C 0.3126(4) -0.3286(3) 0.1986(3) 0.0295(12) Uani 1 1 d . . .
H3A H 0.2431 -0.3350 0.1914 0.035 Uiso 1 1 calc R . .
C4 C 0.3450(4) -0.3977(3) 0.1568(3) 0.0275(11) Uani 1 1 d . . .
C5 C 0.4497(4) -0.3851(3) 0.1719(3) 0.0284(11) Uani 1 1 d . . .
H5A H 0.4737 -0.4329 0.1446 0.034 Uiso 1 1 calc R . .
C6 C 0.5193(4) -0.3093(3) 0.2230(3) 0.0265(11) Uani 1 1 d . . .
C7 C 0.2749(4) -0.4864(3) 0.1000(3) 0.0363(13) Uani 1 1 d . . .
C8 C 0.1664(4) -0.4777(4) 0.0813(4) 0.0499(17) Uani 1 1 d . . .
H8A H 0.1457 -0.4667 0.1302 0.075 Uiso 1 1 calc R . .
H8B H 0.1235 -0.5352 0.0447 0.075 Uiso 1 1 calc R . .
H8C H 0.1608 -0.4257 0.0571 0.075 Uiso 1 1 calc R . .
C9 C 0.2804(5) -0.5681(4) 0.1384(4) 0.0577(19) Uani 1 1 d . . .
H9A H 0.3489 -0.5756 0.1505 0.086 Uiso 1 1 calc R . .
H9B H 0.2361 -0.6250 0.1020 0.086 Uiso 1 1 calc R . .
H9C H 0.2599 -0.5556 0.1873 0.086 Uiso 1 1 calc R . .
C10 C 0.3027(5) -0.5088(4) 0.0222(4) 0.0516(17) Uani 1 1 d . . .
H10A H 0.3719 -0.5143 0.0328 0.077 Uiso 1 1 calc R . .
H10B H 0.2952 -0.4590 -0.0045 0.077 Uiso 1 1 calc R . .
H10C H 0.2589 -0.5675 -0.0116 0.077 Uiso 1 1 calc R . .
C11 C 0.6318(4) -0.2986(4) 0.2336(3) 0.0302(12) Uani 1 1 d . . .
C12 C 0.6542(4) -0.3807(4) 0.1804(4) 0.0436(15) Uani 1 1 d . . .
H12A H 0.6300 -0.4381 0.1948 0.065 Uiso 1 1 calc R . .
H12B H 0.7262 -0.3704 0.1875 0.065 Uiso 1 1 calc R . .
H12C H 0.6208 -0.3860 0.1251 0.065 Uiso 1 1 calc R . .
C13 C 0.6749(4) -0.2103(4) 0.2113(4) 0.0412(14) Uani 1 1 d . . .
H13A H 0.6416 -0.2142 0.1563 0.062 Uiso 1 1 calc R . .
H13B H 0.7463 -0.2038 0.2177 0.062 Uiso 1 1 calc R . .
H13C H 0.6641 -0.1562 0.2458 0.062 Uiso 1 1 calc R . .
C14 C 0.6845(4) -0.2942(4) 0.3194(3) 0.0413(14) Uani 1 1 d . . .
H14A H 0.6608 -0.3532 0.3316 0.062 Uiso 1 1 calc R . .
H14B H 0.6699 -0.2437 0.3551 0.062 Uiso 1 1 calc R . .
H14C H 0.7565 -0.2830 0.3263 0.062 Uiso 1 1 calc R . .
C15 C 0.3369(4) -0.1811(3) 0.2926(3) 0.0275(11) Uani 1 1 d . . .
H15 H 0.2673 -0.1979 0.2865 0.033 Uiso 1 1 calc R . .
C16 C 0.3365(4) -0.0386(3) 0.3769(3) 0.0238(11) Uani 1 1 d . . .
C17 C 0.2356(4) -0.0559(4) 0.3708(3) 0.0304(12) Uani 1 1 d . . .
H17A H 0.1924 -0.1116 0.3364 0.037 Uiso 1 1 calc R . .
C18 C 0.1973(4) 0.0075(4) 0.4145(3) 0.0363(13) Uani 1 1 d . . .
H18A H 0.1281 -0.0047 0.4106 0.044 Uiso 1 1 calc R . .
C19 C 0.2604(4) 0.0890(4) 0.4643(3) 0.0382(13) Uani 1 1 d . . .
H19A H 0.2339 0.1322 0.4943 0.046 Uiso 1 1 calc R . .
C20 C 0.3600(4) 0.1082(4) 0.4707(3) 0.0337(13) Uani 1 1 d . . .
H20A H 0.4021 0.1643 0.5051 0.040 Uiso 1 1 calc R . .
C21 C 0.4000(4) 0.0452(3) 0.4267(3) 0.0261(11) Uani 1 1 d . . .
C22 C 0.5691(4) 0.1275(3) 0.4754(3) 0.0258(11) Uani 1 1 d . . .
H22 H 0.5471 0.1665 0.5129 0.031 Uiso 1 1 calc R . .
C23 C 0.6724(4) 0.1517(3) 0.4793(3) 0.0265(11) Uani 1 1 d . . .
C24 C 0.7290(4) 0.2370(4) 0.5320(3) 0.0307(12) Uani 1 1 d . . .
H24A H 0.6981 0.2728 0.5646 0.037 Uiso 1 1 calc R . .
C25 C 0.8278(4) 0.2692(4) 0.5371(3) 0.0343(13) Uani 1 1 d . . .
C26 C 0.8694(4) 0.2149(4) 0.4870(3) 0.0333(12) Uani 1 1 d . . .
H26A H 0.9370 0.2380 0.4890 0.040 Uiso 1 1 calc R . .
C27 C 0.8201(4) 0.1309(4) 0.4351(3) 0.0289(11) Uani 1 1 d . . .
C28 C 0.7187(4) 0.0961(3) 0.4319(3) 0.0228(11) Uani 1 1 d . . .
C29 C 0.8893(4) 0.3647(4) 0.5914(4) 0.0438(15) Uani 1 1 d . . .
C30 C 0.8558(7) 0.3860(6) 0.6655(5) 0.096(3) Uani 1 1 d . . .
H30A H 0.7890 0.3975 0.6525 0.145 Uiso 1 1 calc R . .
H30B H 0.9022 0.4412 0.7029 0.145 Uiso 1 1 calc R . .
H30C H 0.8544 0.3332 0.6894 0.145 Uiso 1 1 calc R . .
C31 C 0.8749(10) 0.4364(5) 0.5459(6) 0.126(5) Uani 1 1 d . . .
H31A H 0.9054 0.4262 0.5020 0.189 Uiso 1 1 calc R . .
H31B H 0.9064 0.4983 0.5808 0.189 Uiso 1 1 calc R . .
H31C H 0.8036 0.4313 0.5251 0.189 Uiso 1 1 calc R . .
C32 C 0.9992(6) 0.3677(6) 0.6177(6) 0.103(4) Uani 1 1 d . . .
H32A H 1.0264 0.3619 0.5718 0.154 Uiso 1 1 calc R . .
H32B H 1.0083 0.3163 0.6420 0.154 Uiso 1 1 calc R . .
H32C H 1.0340 0.4267 0.6561 0.154 Uiso 1 1 calc R . .
C33 C 0.8696(4) 0.0767(4) 0.3790(3) 0.0351(13) Uani 1 1 d . . .
C34 C 0.8707(4) -0.0194(4) 0.3938(3) 0.0398(14) Uani 1 1 d . . .
H34A H 0.9097 -0.0124 0.4481 0.060 Uiso 1 1 calc R . .
H34B H 0.9008 -0.0534 0.3568 0.060 Uiso 1 1 calc R . .
H34C H 0.8024 -0.0539 0.3862 0.060 Uiso 1 1 calc R . .
C35 C 0.8133(5) 0.0685(5) 0.2929(3) 0.0479(16) Uani 1 1 d . . .
H35A H 0.7431 0.0383 0.2835 0.072 Uiso 1 1 calc R . .
H35B H 0.8423 0.0314 0.2569 0.072 Uiso 1 1 calc R . .
H35C H 0.8187 0.1305 0.2834 0.072 Uiso 1 1 calc R . .
C36 C 0.9777(4) 0.1271(5) 0.3903(4) 0.0494(16) Uani 1 1 d . . .
H36A H 1.0164 0.1337 0.4445 0.074 Uiso 1 1 calc R . .
H36B H 0.9796 0.1887 0.3805 0.074 Uiso 1 1 calc R . .
H36C H 1.0063 0.0912 0.3532 0.074 Uiso 1 1 calc R . .
C37 C 0.6243(4) 0.1881(3) 0.1701(3) 0.0248(11) Uani 1 1 d . . .
C38 C 0.6683(4) 0.2811(3) 0.2182(3) 0.0263(11) Uani 1 1 d . . .
C39 C 0.7593(4) 0.3237(3) 0.2115(3) 0.0296(12) Uani 1 1 d . . .
H39A H 0.7884 0.3854 0.2427 0.036 Uiso 1 1 calc R . .
C40 C 0.8129(4) 0.2835(3) 0.1622(3) 0.0286(11) Uani 1 1 d . . .
C41 C 0.7721(4) 0.1938(3) 0.1193(3) 0.0283(11) Uani 1 1 d . . .
H41A H 0.8066 0.1640 0.0862 0.034 Uiso 1 1 calc R . .
C42 C 0.6793(3) 0.1444(3) 0.1234(3) 0.0239(11) Uani 1 1 d . . .
C43 C 0.6180(4) 0.3265(3) 0.2771(3) 0.0316(12) Uani 1 1 d . . .
C44 C 0.5163(4) 0.3388(4) 0.2348(3) 0.0396(14) Uani 1 1 d . . .
H44A H 0.5253 0.3795 0.1996 0.059 Uiso 1 1 calc R . .
H44B H 0.4849 0.3665 0.2740 0.059 Uiso 1 1 calc R . .
H44C H 0.4738 0.2782 0.2039 0.059 Uiso 1 1 calc R . .
C45 C 0.6059(5) 0.2674(4) 0.3363(3) 0.0428(14) Uani 1 1 d . . .
H45A H 0.5669 0.2046 0.3077 0.064 Uiso 1 1 calc R . .
H45B H 0.5714 0.2956 0.3729 0.064 Uiso 1 1 calc R . .
H45C H 0.6716 0.2644 0.3661 0.064 Uiso 1 1 calc R . .
C46 C 0.6800(5) 0.4228(4) 0.3262(4) 0.0427(15) Uani 1 1 d . . .
H46A H 0.6885 0.4639 0.2911 0.064 Uiso 1 1 calc R . .
H46B H 0.7453 0.4176 0.3548 0.064 Uiso 1 1 calc R . .
H46C H 0.6457 0.4486 0.3640 0.064 Uiso 1 1 calc R . .
C47 C 0.9162(4) 0.3387(4) 0.1635(3) 0.0361(13) Uani 1 1 d . . .
C48 C 0.9864(4) 0.3535(4) 0.2456(4) 0.0500(17) Uani 1 1 d . . .
H48A H 0.9610 0.3891 0.2853 0.075 Uiso 1 1 calc R . .
H48B H 1.0528 0.3876 0.2475 0.075 Uiso 1 1 calc R . .
H48C H 0.9901 0.2932 0.2566 0.075 Uiso 1 1 calc R . .
C49 C 0.9091(5) 0.4330(4) 0.1472(5) 0.0578(19) Uani 1 1 d . . .
H49A H 0.8655 0.4237 0.0941 0.087 Uiso 1 1 calc R . .
H49B H 0.9755 0.4686 0.1506 0.087 Uiso 1 1 calc R . .
H49C H 0.8818 0.4670 0.1863 0.087 Uiso 1 1 calc R . .
C50 C 0.9589(5) 0.2867(5) 0.1029(4) 0.0557(19) Uani 1 1 d . . .
H50A H 0.9158 0.2784 0.0498 0.084 Uiso 1 1 calc R . .
H50B H 0.9629 0.2259 0.1126 0.084 Uiso 1 1 calc R . .
H50C H 1.0256 0.3224 0.1070 0.084 Uiso 1 1 calc R . .
C51 C 0.6483(3) 0.0478(3) 0.0822(3) 0.0224(10) Uani 1 1 d . . .
H51 H 0.6868 0.0260 0.0487 0.027 Uiso 1 1 calc R . .
C52 C 0.5566(4) -0.1086(3) 0.0472(3) 0.0247(11) Uani 1 1 d . . .
C53 C 0.6235(4) -0.1488(3) 0.0139(3) 0.0296(12) Uani 1 1 d . . .
H53A H 0.6850 -0.1110 0.0144 0.035 Uiso 1 1 calc R . .
C54 C 0.6014(4) -0.2419(3) -0.0195(3) 0.0342(13) Uani 1 1 d . . .
H54A H 0.6472 -0.2682 -0.0425 0.041 Uiso 1 1 calc R . .
C55 C 0.5121(4) -0.2986(4) -0.0199(3) 0.0352(13) Uani 1 1 d . . .
H55A H 0.4972 -0.3634 -0.0428 0.042 Uiso 1 1 calc R . .
C56 C 0.4457(4) -0.2600(4) 0.0129(3) 0.0330(13) Uani 1 1 d . . .
H56A H 0.3850 -0.2988 0.0128 0.040 Uiso 1 1 calc R . .
C57 C 0.4659(3) -0.1656(3) 0.0461(3) 0.0220(10) Uani 1 1 d . . .
C58 C 0.3153(4) -0.1605(3) 0.0815(3) 0.0233(11) Uani 1 1 d . . .
H58 H 0.2947 -0.2253 0.0578 0.028 Uiso 1 1 calc R . .
C59 C 0.2458(4) -0.1188(3) 0.1138(3) 0.0258(11) Uani 1 1 d . . .
C60 C 0.1583(4) -0.1776(3) 0.1169(3) 0.0301(12) Uani 1 1 d . . .
H60A H 0.1486 -0.2427 0.0980 0.036 Uiso 1 1 calc R . .
C61 C 0.0863(4) -0.1444(4) 0.1464(3) 0.0296(12) Uani 1 1 d . . .
C62 C 0.1061(4) -0.0465(4) 0.1739(3) 0.0300(12) Uani 1 1 d . . .
H62A H 0.0581 -0.0218 0.1953 0.036 Uiso 1 1 calc R . .
C63 C 0.1890(4) 0.0160(3) 0.1722(3) 0.0274(11) Uani 1 1 d . . .
C64 C 0.2617(4) -0.0209(3) 0.1396(3) 0.0258(11) Uani 1 1 d . . .
C65 C -0.0107(4) -0.2061(4) 0.1486(3) 0.0370(13) Uani 1 1 d . . .
C66 C -0.0110(5) -0.3087(4) 0.1242(4) 0.0560(18) Uani 1 1 d . . .
H66A H -0.0033 -0.3239 0.0705 0.084 Uiso 1 1 calc R . .
H66B H -0.0741 -0.3465 0.1256 0.084 Uiso 1 1 calc R . .
H66C H 0.0442 -0.3217 0.1607 0.084 Uiso 1 1 calc R . .
C67 C -0.0982(5) -0.1874(6) 0.0919(5) 0.069(2) Uani 1 1 d . . .
H67A H -0.1021 -0.1230 0.1097 0.103 Uiso 1 1 calc R . .
H67B H -0.1601 -0.2293 0.0909 0.103 Uiso 1 1 calc R . .
H67C H -0.0885 -0.1981 0.0388 0.103 Uiso 1 1 calc R . .
C68 C -0.0240(5) -0.1858(4) 0.2314(4) 0.0475(16) Uani 1 1 d . . .
H68A H -0.0253 -0.1205 0.2482 0.071 Uiso 1 1 calc R . .
H68B H 0.0314 -0.1987 0.2678 0.071 Uiso 1 1 calc R . .
H68C H -0.0868 -0.2252 0.2317 0.071 Uiso 1 1 calc R . .
C69 C 0.2062(4) 0.1215(4) 0.2045(4) 0.0368(13) Uani 1 1 d . . .
C70 C 0.2094(5) 0.1716(4) 0.1380(4) 0.0534(18) Uani 1 1 d . . .
H70A H 0.2631 0.1584 0.1147 0.080 Uiso 1 1 calc R . .
H70B H 0.2214 0.2386 0.1597 0.080 Uiso 1 1 calc R . .
H70C H 0.1458 0.1496 0.0972 0.080 Uiso 1 1 calc R . .
C71 C 0.3048(5) 0.1588(4) 0.2705(4) 0.0472(16) Uani 1 1 d . . .
H71A H 0.3023 0.1273 0.3129 0.071 Uiso 1 1 calc R . .
H71B H 0.3146 0.2257 0.2916 0.071 Uiso 1 1 calc R . .
H71C H 0.3602 0.1470 0.2489 0.071 Uiso 1 1 calc R . .
C72 C 0.1231(5) 0.1464(4) 0.2407(4) 0.0525(17) Uani 1 1 d . . .
H72A H 0.0586 0.1206 0.2012 0.079 Uiso 1 1 calc R . .
H72B H 0.1342 0.2140 0.2574 0.079 Uiso 1 1 calc R . .
H72C H 0.1234 0.1203 0.2865 0.079 Uiso 1 1 calc R . .
O1W O 0.4446(11) 0.5785(14) 0.3745(11) 0.136(7) Uani 0.50 1 d P . .
O2W O 0.9472(15) 0.0258(9) 0.0233(9) 0.177(11) Uani 0.50 1 d P . .
O3W O 0.5356(14) 0.3943(13) 0.5475(10) 0.136(6) Uani 0.50 1 d P . .
O4W O 0.2649(17) 0.3666(13) 0.431(2) 0.29(2) Uani 0.50 1 d P . .
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'
Fe Fe 0.3463 0.8444 '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'
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
O1 Fe1 O3 106.28(16) . . ?
O1 Fe1 O2 108.07(15) . . ?
O3 Fe1 O2 94.35(14) . . ?
O1 Fe1 N2 111.21(16) . . ?
O3 Fe1 N2 87.03(15) . . ?
O2 Fe1 N2 138.57(15) . . ?
O1 Fe1 N1 99.15(17) . . ?
O3 Fe1 N1 153.34(16) . . ?
O2 Fe1 N1 85.09(15) . . ?
N2 Fe1 N1 76.30(15) . . ?
O1 Fe2 O4 106.19(16) . . ?
O1 Fe2 O5 108.66(16) . . ?
O4 Fe2 O5 94.55(14) . . ?
O1 Fe2 N3 111.64(17) . . ?
O4 Fe2 N3 86.88(14) . . ?
O5 Fe2 N3 137.50(15) . . ?
O1 Fe2 N4 98.68(16) . . ?
O4 Fe2 N4 153.86(16) . . ?
O5 Fe2 N4 84.84(15) . . ?
N3 Fe2 N4 76.42(15) . . ?
Fe2 O1 Fe1 177.4(2) . . ?
C1 O2 Fe1 125.9(3) . . ?
C28 O3 Fe1 133.8(3) . . ?
C37 O4 Fe2 132.7(3) . . ?
C64 O5 Fe2 125.2(3) . . ?
C15 N1 C16 122.2(4) . . ?
C15 N1 Fe1 121.6(3) . . ?
C16 N1 Fe1 115.2(3) . . ?
C22 N2 C21 120.2(4) . . ?
C22 N2 Fe1 124.1(3) . . ?
C21 N2 Fe1 115.7(3) . . ?
C51 N3 C52 120.3(4) . . ?
C51 N3 Fe2 124.7(3) . . ?
C52 N3 Fe2 114.8(3) . . ?
C58 N4 C57 123.0(4) . . ?
C58 N4 Fe2 120.9(3) . . ?
C57 N4 Fe2 115.1(3) . . ?
O2 C1 C2 121.1(4) . . ?
O2 C1 C6 120.5(4) . . ?
C2 C1 C6 118.3(4) . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 C15 117.4(5) . . ?
C1 C2 C15 122.4(4) . . ?
C4 C3 C2 122.4(5) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 116.0(4) . . ?
C3 C4 C7 123.4(5) . . ?
C5 C4 C7 120.5(4) . . ?
C6 C5 C4 125.3(5) . . ?
C6 C5 H5A 117.3 . . ?
C4 C5 H5A 117.3 . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C11 122.3(4) . . ?
C1 C6 C11 119.8(4) . . ?
C10 C7 C4 111.4(5) . . ?
C10 C7 C9 108.8(5) . . ?
C4 C7 C9 109.4(5) . . ?
C10 C7 C8 108.0(5) . . ?
C4 C7 C8 111.3(4) . . ?
C9 C7 C8 107.8(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 . . ?
C13 C11 C14 110.1(4) . . ?
C13 C11 C6 109.6(4) . . ?
C14 C11 C6 110.4(4) . . ?
C13 C11 C12 107.5(5) . . ?
C14 C11 C12 107.4(5) . . ?
C6 C11 C12 111.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 126.2(5) . . ?
N1 C15 H15 116.9 . . ?
C2 C15 H15 116.9 . . ?
C17 C16 C21 119.6(5) . . ?
C17 C16 N1 125.2(4) . . ?
C21 C16 N1 115.1(4) . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C16 119.2(5) . . ?
C20 C21 N2 126.1(5) . . ?
C16 C21 N2 114.7(4) . . ?
N2 C22 C23 126.9(5) . . ?
N2 C22 H22 116.5 . . ?
C23 C22 H22 116.5 . . ?
C24 C23 C28 119.8(5) . . ?
C24 C23 C22 116.8(5) . . ?
C28 C23 C22 123.4(4) . . ?
C25 C24 C23 121.4(5) . . ?
C25 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
C24 C25 C26 117.2(5) . . ?
C24 C25 C29 121.9(5) . . ?
C26 C25 C29 120.8(5) . . ?
C27 C26 C25 125.0(5) . . ?
C27 C26 H26A 117.5 . . ?
C25 C26 H26A 117.5 . . ?
C26 C27 C28 117.7(5) . . ?
C26 C27 C33 122.1(5) . . ?
C28 C27 C33 120.1(4) . . ?
O3 C28 C27 120.8(4) . . ?
O3 C28 C23 120.5(4) . . ?
C27 C28 C23 118.8(4) . . ?
C31 C29 C30 110.7(8) . . ?
C31 C29 C32 109.2(8) . . ?
C30 C29 C32 106.4(7) . . ?
C31 C29 C25 107.7(5) . . ?
C30 C29 C25 110.5(5) . . ?
C32 C29 C25 112.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 107.4(5) . . ?
C34 C33 C27 110.6(4) . . ?
C36 C33 C27 111.9(4) . . ?
C34 C33 C35 110.9(5) . . ?
C36 C33 C35 106.8(5) . . ?
C27 C33 C35 109.2(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C42 121.1(4) . . ?
O4 C37 C38 120.4(4) . . ?
C42 C37 C38 118.6(4) . . ?
C39 C38 C37 116.9(5) . . ?
C39 C38 C43 122.5(4) . . ?
C37 C38 C43 120.5(4) . . ?
C38 C39 C40 125.4(4) . . ?
C38 C39 H39A 117.3 . . ?
C40 C39 H39A 117.3 . . ?
C41 C40 C39 117.0(5) . . ?
C41 C40 C47 123.4(5) . . ?
C39 C40 C47 119.4(4) . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C37 C42 C41 120.7(4) . . ?
C37 C42 C51 122.7(4) . . ?
C41 C42 C51 116.5(4) . . ?
C44 C43 C38 111.2(4) . . ?
C44 C43 C46 107.1(5) . . ?
C38 C43 C46 112.3(5) . . ?
C44 C43 C45 110.2(5) . . ?
C38 C43 C45 109.7(4) . . ?
C46 C43 C45 106.2(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 C49 109.0(5) . . ?
C50 C47 C48 108.5(5) . . ?
C49 C47 C48 109.3(5) . . ?
C50 C47 C40 111.7(4) . . ?
C49 C47 C40 110.1(5) . . ?
C48 C47 C40 108.1(5) . . ?
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 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N3 C51 C42 126.7(4) . . ?
N3 C51 H51 116.6 . . ?
C42 C51 H51 116.6 . . ?
C53 C52 C57 119.1(4) . . ?
C53 C52 N3 125.6(4) . . ?
C57 C52 N3 115.3(4) . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C53 C54 C55 120.5(5) . . ?
C53 C54 H54A 119.8 . . ?
C55 C54 H54A 119.8 . . ?
C56 C55 C54 119.6(5) . . ?
C56 C55 H55A 120.2 . . ?
C54 C55 H55A 120.2 . . ?
C55 C56 C57 121.0(5) . . ?
C55 C56 H56A 119.5 . . ?
C57 C56 H56A 119.5 . . ?
C56 C57 N4 125.6(4) . . ?
C56 C57 C52 119.3(4) . . ?
N4 C57 C52 115.1(4) . . ?
N4 C58 C59 127.0(4) . . ?
N4 C58 H58 116.5 . . ?
C59 C58 H58 116.5 . . ?
C60 C59 C64 120.3(5) . . ?
C60 C59 C58 118.2(4) . . ?
C64 C59 C58 121.5(4) . . ?
C61 C60 C59 122.7(5) . . ?
C61 C60 H60A 118.7 . . ?
C59 C60 H60A 118.7 . . ?
C60 C61 C62 115.5(4) . . ?
C60 C61 C65 123.9(5) . . ?
C62 C61 C65 120.6(5) . . ?
C63 C62 C61 125.5(5) . . ?
C63 C62 H62A 117.2 . . ?
C61 C62 H62A 117.2 . . ?
C62 C63 C64 117.5(4) . . ?
C62 C63 C69 122.5(5) . . ?
C64 C63 C69 119.9(4) . . ?
O5 C64 C59 121.7(4) . . ?
O5 C64 C63 119.9(4) . . ?
C59 C64 C63 118.4(4) . . ?
C68 C65 C66 107.8(5) . . ?
C68 C65 C67 109.2(5) . . ?
C66 C65 C67 108.8(5) . . ?
C68 C65 C61 110.5(4) . . ?
C66 C65 C61 111.3(5) . . ?
C67 C65 C61 109.2(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 C72 111.9(4) . . ?
C63 C69 C71 109.9(4) . . ?
C72 C69 C71 107.1(5) . . ?
C63 C69 C70 110.5(5) . . ?
C72 C69 C70 107.6(5) . . ?
C71 C69 C70 109.7(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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 O1 1.779(4) . ?
Fe1 O3 1.910(3) . ?
Fe1 O2 1.931(3) . ?
Fe1 N2 2.110(4) . ?
Fe1 N1 2.115(4) . ?
Fe2 O1 1.763(4) . ?
Fe2 O4 1.915(3) . ?
Fe2 O5 1.927(3) . ?
Fe2 N3 2.105(4) . ?
Fe2 N4 2.123(4) . ?
O2 C1 1.314(6) . ?
O3 C28 1.307(5) . ?
O4 C37 1.310(6) . ?
O5 C64 1.316(6) . ?
N1 C15 1.295(6) . ?
N1 C16 1.418(6) . ?
N2 C22 1.309(6) . ?
N2 C21 1.425(6) . ?
N3 C51 1.301(6) . ?
N3 C52 1.430(6) . ?
N4 C58 1.295(6) . ?
N4 C57 1.403(6) . ?
C1 C2 1.428(7) . ?
C1 C6 1.434(7) . ?
C2 C3 1.417(7) . ?
C2 C15 1.428(7) . ?
C3 C4 1.373(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.420(7) . ?
C4 C7 1.532(7) . ?
C5 C6 1.376(7) . ?
C5 H5A 0.9500 . ?
C6 C11 1.541(7) . ?
C7 C10 1.527(8) . ?
C7 C9 1.536(8) . ?
C7 C8 1.537(8) . ?
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 C13 1.533(8) . ?
C11 C14 1.537(7) . ?
C11 C12 1.538(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.384(7) . ?
C16 C21 1.411(7) . ?
C17 C18 1.384(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.364(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(7) . ?
C20 H20A 0.9500 . ?
C22 C23 1.428(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(7) . ?
C23 C28 1.425(7) . ?
C24 C25 1.374(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.397(8) . ?
C25 C29 1.550(7) . ?
C26 C27 1.375(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.424(7) . ?
C27 C33 1.543(7) . ?
C29 C31 1.499(11) . ?
C29 C30 1.506(10) . ?
C29 C32 1.515(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.534(8) . ?
C33 C36 1.533(7) . ?
C33 C35 1.542(8) . ?
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 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.417(7) . ?
C37 C38 1.439(7) . ?
C38 C39 1.378(7) . ?
C38 C43 1.526(7) . ?
C39 C40 1.410(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.367(7) . ?
C40 C47 1.544(7) . ?
C41 C42 1.417(7) . ?
C41 H41A 0.9500 . ?
C42 C51 1.439(7) . ?
C43 C44 1.535(8) . ?
C43 C46 1.534(7) . ?
C43 C45 1.539(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C50 1.516(8) . ?
C47 C49 1.530(8) . ?
C47 C48 1.531(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51 0.9500 . ?
C52 C53 1.397(7) . ?
C52 C57 1.408(7) . ?
C53 C54 1.363(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.394(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.374(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.384(7) . ?
C56 H56A 0.9500 . ?
C58 C59 1.430(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.409(7) . ?
C59 C64 1.422(7) . ?
C60 C61 1.379(7) . ?
C60 H60A 0.9500 . ?
C61 C62 1.419(7) . ?
C61 C65 1.531(7) . ?
C62 C63 1.381(7) . ?
C62 H62A 0.9500 . ?
C63 C64 1.438(7) . ?
C63 C69 1.541(7) . ?
C65 C68 1.519(8) . ?
C65 C66 1.526(9) . ?
C65 C67 1.529(8) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.537(8) . ?
C69 C71 1.544(9) . ?
C69 C70 1.543(8) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O1W O3W 1.33(2) 2_666 ?
O3W O1W 1.33(2) 2_666 ?
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
_geom_hbond_publ_flag
C13 H13C O2 0.9800 2.3200 2.976(7) 124.00 . ?
C14 H14B O2 0.9800 2.3400 3.000(7) 124.00 . ?
C34 H34C O3 0.9800 2.3200 2.981(7) 124.00 . ?
C35 H35A O3 0.9800 2.3800 3.030(8) 123.00 . ?
C44 H44C O4 0.9800 2.3600 3.014(7) 124.00 . ?
C45 H45A O4 0.9800 2.3700 3.027(6) 124.00 . ?
C70 H70A O5 0.9800 2.3500 3.005(8) 123.00 . ?
C71 H71C O5 0.9800 2.3200 2.975(8) 123.00 . ?
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
O4 Fe2 O1 Fe1 145(5) . . . . ?
O5 Fe2 O1 Fe1 44(5) . . . . ?
N3 Fe2 O1 Fe1 -122(5) . . . . ?
N4 Fe2 O1 Fe1 -43(5) . . . . ?
O3 Fe1 O1 Fe2 171(5) . . . . ?
O2 Fe1 O1 Fe2 71(5) . . . . ?
N2 Fe1 O1 Fe2 -95(5) . . . . ?
N1 Fe1 O1 Fe2 -17(5) . . . . ?
O1 Fe1 O2 C1 -51.9(4) . . . . ?
O3 Fe1 O2 C1 -160.6(4) . . . . ?
N2 Fe1 O2 C1 109.0(4) . . . . ?
N1 Fe1 O2 C1 46.1(4) . . . . ?
O1 Fe1 O3 C28 86.8(5) . . . . ?
O2 Fe1 O3 C28 -162.9(4) . . . . ?
N2 Fe1 O3 C28 -24.4(4) . . . . ?
N1 Fe1 O3 C28 -75.2(6) . . . . ?
O1 Fe2 O4 C37 85.9(5) . . . . ?
O5 Fe2 O4 C37 -163.1(4) . . . . ?
N3 Fe2 O4 C37 -25.7(4) . . . . ?
N4 Fe2 O4 C37 -75.6(6) . . . . ?
O1 Fe2 O5 C64 -49.9(4) . . . . ?
O4 Fe2 O5 C64 -158.7(4) . . . . ?
N3 Fe2 O5 C64 111.0(4) . . . . ?
N4 Fe2 O5 C64 47.5(4) . . . . ?
O1 Fe1 N1 C15 74.5(4) . . . . ?
O3 Fe1 N1 C15 -122.9(4) . . . . ?
O2 Fe1 N1 C15 -33.0(4) . . . . ?
N2 Fe1 N1 C15 -175.7(4) . . . . ?
O1 Fe1 N1 C16 -94.3(3) . . . . ?
O3 Fe1 N1 C16 68.2(5) . . . . ?
O2 Fe1 N1 C16 158.1(3) . . . . ?
N2 Fe1 N1 C16 15.4(3) . . . . ?
O1 Fe1 N2 C22 -96.0(4) . . . . ?
O3 Fe1 N2 C22 10.3(4) . . . . ?
O2 Fe1 N2 C22 103.5(4) . . . . ?
N1 Fe1 N2 C22 169.4(4) . . . . ?
O1 Fe1 N2 C21 81.0(4) . . . . ?
O3 Fe1 N2 C21 -172.7(4) . . . . ?
O2 Fe1 N2 C21 -79.5(4) . . . . ?
N1 Fe1 N2 C21 -13.7(3) . . . . ?
O1 Fe2 N3 C51 -97.1(4) . . . . ?
O4 Fe2 N3 C51 9.1(4) . . . . ?
O5 Fe2 N3 C51 102.4(4) . . . . ?
N4 Fe2 N3 C51 168.8(4) . . . . ?
O1 Fe2 N3 C52 79.4(3) . . . . ?
O4 Fe2 N3 C52 -174.4(3) . . . . ?
O5 Fe2 N3 C52 -81.0(4) . . . . ?
N4 Fe2 N3 C52 -14.7(3) . . . . ?
O1 Fe2 N4 C58 74.8(4) . . . . ?
O4 Fe2 N4 C58 -123.1(4) . . . . ?
O5 Fe2 N4 C58 -33.3(4) . . . . ?
N3 Fe2 N4 C58 -174.9(4) . . . . ?
O1 Fe2 N4 C57 -94.4(3) . . . . ?
O4 Fe2 N4 C57 67.6(5) . . . . ?
O5 Fe2 N4 C57 157.5(3) . . . . ?
N3 Fe2 N4 C57 15.9(3) . . . . ?
Fe1 O2 C1 C2 -38.2(6) . . . . ?
Fe1 O2 C1 C6 143.8(4) . . . . ?
O2 C1 C2 C3 -177.2(5) . . . . ?
C6 C1 C2 C3 0.9(7) . . . . ?
O2 C1 C2 C15 0.9(8) . . . . ?
C6 C1 C2 C15 179.0(5) . . . . ?
C1 C2 C3 C4 -1.5(8) . . . . ?
C15 C2 C3 C4 -179.6(5) . . . . ?
C2 C3 C4 C5 1.7(8) . . . . ?
C2 C3 C4 C7 178.6(5) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C7 C4 C5 C6 -178.5(5) . . . . ?
C4 C5 C6 C1 1.1(8) . . . . ?
C4 C5 C6 C11 -177.3(5) . . . . ?
O2 C1 C6 C5 177.4(5) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
O2 C1 C6 C11 -4.2(7) . . . . ?
C2 C1 C6 C11 177.7(5) . . . . ?
C3 C4 C7 C10 134.1(6) . . . . ?
C5 C4 C7 C10 -49.1(7) . . . . ?
C3 C4 C7 C9 -105.6(6) . . . . ?
C5 C4 C7 C9 71.2(7) . . . . ?
C3 C4 C7 C8 13.4(8) . . . . ?
C5 C4 C7 C8 -169.8(5) . . . . ?
C5 C6 C11 C13 119.9(5) . . . . ?
C1 C6 C11 C13 -58.4(6) . . . . ?
C5 C6 C11 C14 -118.7(5) . . . . ?
C1 C6 C11 C14 63.0(6) . . . . ?
C5 C6 C11 C12 0.8(7) . . . . ?
C1 C6 C11 C12 -177.6(5) . . . . ?
C16 N1 C15 C2 -178.0(5) . . . . ?
Fe1 N1 C15 C2 13.9(7) . . . . ?
C3 C2 C15 N1 -172.2(5) . . . . ?
C1 C2 C15 N1 9.7(8) . . . . ?
C15 N1 C16 C17 -3.2(8) . . . . ?
Fe1 N1 C16 C17 165.6(4) . . . . ?
C15 N1 C16 C21 176.1(5) . . . . ?
Fe1 N1 C16 C21 -15.1(5) . . . . ?
C21 C16 C17 C18 -1.4(8) . . . . ?
N1 C16 C17 C18 178.0(5) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C18 C19 C20 C21 0.1(9) . . . . ?
C19 C20 C21 C16 -1.0(8) . . . . ?
C19 C20 C21 N2 177.9(5) . . . . ?
C17 C16 C21 C20 1.7(7) . . . . ?
N1 C16 C21 C20 -177.7(5) . . . . ?
C17 C16 C21 N2 -177.3(5) . . . . ?
N1 C16 C21 N2 3.3(6) . . . . ?
C22 N2 C21 C20 8.2(8) . . . . ?
Fe1 N2 C21 C20 -168.8(4) . . . . ?
C22 N2 C21 C16 -172.8(4) . . . . ?
Fe1 N2 C21 C16 10.1(6) . . . . ?
C21 N2 C22 C23 -176.8(5) . . . . ?
Fe1 N2 C22 C23 0.0(7) . . . . ?
N2 C22 C23 C24 172.7(5) . . . . ?
N2 C22 C23 C28 -5.5(8) . . . . ?
C28 C23 C24 C25 1.9(8) . . . . ?
C22 C23 C24 C25 -176.4(5) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C23 C24 C25 C29 176.8(5) . . . . ?
C24 C25 C26 C27 -2.2(9) . . . . ?
C29 C25 C26 C27 -177.9(5) . . . . ?
C25 C26 C27 C28 0.1(8) . . . . ?
C25 C26 C27 C33 177.3(5) . . . . ?
Fe1 O3 C28 C27 -154.5(4) . . . . ?
Fe1 O3 C28 C23 25.6(7) . . . . ?
C26 C27 C28 O3 -176.9(5) . . . . ?
C33 C27 C28 O3 5.9(7) . . . . ?
C26 C27 C28 C23 3.0(7) . . . . ?
C33 C27 C28 C23 -174.3(5) . . . . ?
C24 C23 C28 O3 175.9(5) . . . . ?
C22 C23 C28 O3 -6.0(8) . . . . ?
C24 C23 C28 C27 -3.9(7) . . . . ?
C22 C23 C28 C27 174.2(5) . . . . ?
C24 C25 C29 C31 -86.6(9) . . . . ?
C26 C25 C29 C31 89.0(9) . . . . ?
C24 C25 C29 C30 34.5(9) . . . . ?
C26 C25 C29 C30 -150.0(7) . . . . ?
C24 C25 C29 C32 153.2(7) . . . . ?
C26 C25 C29 C32 -31.3(9) . . . . ?
C26 C27 C33 C34 121.0(6) . . . . ?
C28 C27 C33 C34 -61.9(6) . . . . ?
C26 C27 C33 C36 1.3(8) . . . . ?
C28 C27 C33 C36 178.4(5) . . . . ?
C26 C27 C33 C35 -116.7(6) . . . . ?
C28 C27 C33 C35 60.4(6) . . . . ?
Fe2 O4 C37 C42 29.4(7) . . . . ?
Fe2 O4 C37 C38 -150.8(4) . . . . ?
O4 C37 C38 C39 -175.7(5) . . . . ?
C42 C37 C38 C39 4.1(7) . . . . ?
O4 C37 C38 C43 7.9(7) . . . . ?
C42 C37 C38 C43 -172.3(5) . . . . ?
C37 C38 C39 C40 -0.7(8) . . . . ?
C43 C38 C39 C40 175.7(5) . . . . ?
C38 C39 C40 C41 -2.0(8) . . . . ?
C38 C39 C40 C47 -177.6(5) . . . . ?
C39 C40 C41 C42 1.1(8) . . . . ?
C47 C40 C41 C42 176.6(5) . . . . ?
O4 C37 C42 C41 174.8(5) . . . . ?
C38 C37 C42 C41 -5.0(7) . . . . ?
O4 C37 C42 C51 -9.3(7) . . . . ?
C38 C37 C42 C51 170.9(5) . . . . ?
C40 C41 C42 C37 2.3(8) . . . . ?
C40 C41 C42 C51 -173.8(5) . . . . ?
C39 C38 C43 C44 120.0(5) . . . . ?
C37 C38 C43 C44 -63.7(6) . . . . ?
C39 C38 C43 C46 0.0(7) . . . . ?
C37 C38 C43 C46 176.3(5) . . . . ?
C39 C38 C43 C45 -117.8(6) . . . . ?
C37 C38 C43 C45 58.4(6) . . . . ?
C41 C40 C47 C50 8.5(8) . . . . ?
C39 C40 C47 C50 -176.2(5) . . . . ?
C41 C40 C47 C49 129.7(6) . . . . ?
C39 C40 C47 C49 -54.9(7) . . . . ?
C41 C40 C47 C48 -110.9(6) . . . . ?
C39 C40 C47 C48 64.5(6) . . . . ?
C52 N3 C51 C42 -174.3(5) . . . . ?
Fe2 N3 C51 C42 2.1(7) . . . . ?
C37 C42 C51 N3 -5.3(8) . . . . ?
C41 C42 C51 N3 170.7(5) . . . . ?
C51 N3 C52 C53 10.8(7) . . . . ?
Fe2 N3 C52 C53 -165.9(4) . . . . ?
C51 N3 C52 C57 -171.5(4) . . . . ?
Fe2 N3 C52 C57 11.8(5) . . . . ?
C57 C52 C53 C54 0.1(8) . . . . ?
N3 C52 C53 C54 177.7(5) . . . . ?
C52 C53 C54 C55 -0.8(9) . . . . ?
C53 C54 C55 C56 0.5(9) . . . . ?
C54 C55 C56 C57 0.4(9) . . . . ?
C55 C56 C57 N4 -179.9(5) . . . . ?
C55 C56 C57 C52 -1.0(8) . . . . ?
C58 N4 C57 C56 -4.8(8) . . . . ?
Fe2 N4 C57 C56 164.2(4) . . . . ?
C58 N4 C57 C52 176.3(5) . . . . ?
Fe2 N4 C57 C52 -14.7(5) . . . . ?
C53 C52 C57 C56 0.8(7) . . . . ?
N3 C52 C57 C56 -177.0(4) . . . . ?
C53 C52 C57 N4 179.8(5) . . . . ?
N3 C52 C57 N4 2.0(6) . . . . ?
C57 N4 C58 C59 -178.3(5) . . . . ?
Fe2 N4 C58 C59 13.4(7) . . . . ?
N4 C58 C59 C60 -172.3(5) . . . . ?
N4 C58 C59 C64 9.9(8) . . . . ?
C64 C59 C60 C61 -1.7(8) . . . . ?
C58 C59 C60 C61 -179.5(5) . . . . ?
C59 C60 C61 C62 -0.3(8) . . . . ?
C59 C60 C61 C65 178.4(5) . . . . ?
C60 C61 C62 C63 1.0(8) . . . . ?
C65 C61 C62 C63 -177.7(5) . . . . ?
C61 C62 C63 C64 0.2(8) . . . . ?
C61 C62 C63 C69 -178.9(5) . . . . ?
Fe2 O5 C64 C59 -40.3(6) . . . . ?
Fe2 O5 C64 C63 141.1(4) . . . . ?
C60 C59 C64 O5 -175.8(5) . . . . ?
C58 C59 C64 O5 2.0(8) . . . . ?
C60 C59 C64 C63 2.9(7) . . . . ?
C58 C59 C64 C63 -179.4(5) . . . . ?
C62 C63 C64 O5 176.6(5) . . . . ?
C69 C63 C64 O5 -4.3(7) . . . . ?
C62 C63 C64 C59 -2.1(7) . . . . ?
C69 C63 C64 C59 177.0(5) . . . . ?
C60 C61 C65 C68 127.1(6) . . . . ?
C62 C61 C65 C68 -54.4(7) . . . . ?
C60 C61 C65 C66 7.3(8) . . . . ?
C62 C61 C65 C66 -174.2(5) . . . . ?
C60 C61 C65 C67 -112.8(7) . . . . ?
C62 C61 C65 C67 65.7(7) . . . . ?
C62 C63 C69 C72 2.2(8) . . . . ?
C64 C63 C69 C72 -176.9(5) . . . . ?
C62 C63 C69 C71 121.1(6) . . . . ?
C64 C63 C69 C71 -58.0(6) . . . . ?
C62 C63 C69 C70 -117.7(6) . . . . ?
C64 C63 C69 C70 63.2(7) . . . . ?
