#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305356.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_4305356
loop_
_publ_author_name
'Julia B. H. Strautmann'
'Serena DeBeer George'
'Eberhard Bothe'
'Eckhard Bill'
'Thomas Weyhermüller'
'Anja Stammler'
'Hartmut Bögge'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
Molecular and Electronic Structures of Mononuclear Iron Complexes Using
Strongly Electron-Donating Ligands and their Oxidized Forms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6804
_journal_page_last               6824
_journal_paper_doi               10.1021/ic800335t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '[C34 H54 Fe N3 O5], 0.5 C5H12'
_chemical_formula_sum            'C36.5 H60 Fe N3 O5'
_chemical_formula_weight         676.73
_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                98.638(5)
_cell_angle_beta                 92.331(5)
_cell_angle_gamma                104.405(5)
_cell_formula_units_Z            4
_cell_length_a                   11.5748(3)
_cell_length_b                   12.5090(4)
_cell_length_c                   28.7323(9)
_cell_measurement_temperature    100(2)
_cell_volume                     3970.4(2)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'518 images at 0.7 deg. in phi, 519 images at 0.7 deg. in ω, 63 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            65764
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tranparent needle fragm.'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.901
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         24806
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0731P)²+4.3552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                20887
_reflns_number_total             24806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800335t-file002_3.cif
_cod_data_source_block           ST5026
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+4.3552P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+4.3552P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C36.50 H60 Fe N3 O5'
_cod_database_code               4305356
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.00248(2) 0.47354(2) 0.705137(9) 0.01379(6) Uani 1 d . . .
O1 O 0.04577(12) 0.61714(11) 0.69051(5) 0.0169(2) Uani 1 d . . .
C1 C 0.03138(17) 0.64025(15) 0.64659(6) 0.0163(3) Uani 1 d . . .
C2 C 0.12934(18) 0.69684(16) 0.62417(7) 0.0191(3) Uani 1 d . . .
C3 C 0.1038(2) 0.72208(18) 0.57960(7) 0.0237(4) Uani 1 d . . .
H3 H 0.1683 0.7619 0.5644 0.028 Uiso 1 calc R . .
C4 C -0.0107(2) 0.69229(18) 0.55615(7) 0.0236(4) Uani 1 d . . .
C5 C -0.10427(19) 0.63279(17) 0.57873(7) 0.0207(4) Uani 1 d . . .
H5 H -0.1828 0.6096 0.5634 0.025 Uiso 1 calc R . .
C6 C -0.08478(17) 0.60671(15) 0.62338(6) 0.0169(3) Uani 1 d . . .
C7 C -0.18650(17) 0.54822(16) 0.64929(7) 0.0176(3) Uani 1 d . . .
H7A H -0.1910 0.5979 0.6791 0.021 Uiso 1 calc R . .
H7B H -0.2626 0.5355 0.6297 0.021 Uiso 1 calc R . .
N8 N -0.17431(15) 0.43821(13) 0.66067(6) 0.0167(3) Uani 1 d . . .
C9 C -0.26816(17) 0.39278(16) 0.69186(7) 0.0191(3) Uani 1 d . . .
H9A H -0.2690 0.3142 0.6938 0.023 Uiso 1 calc R . .
H9B H -0.3477 0.3934 0.6780 0.023 Uiso 1 calc R . .
C10 C -0.24499(17) 0.46156(17) 0.74114(7) 0.0187(3) Uani 1 d . . .
H10A H -0.2592 0.5359 0.7399 0.022 Uiso 1 calc R . .
H10B H -0.3018 0.4239 0.7621 0.022 Uiso 1 calc R . .
N11 N -0.11985(14) 0.47641(13) 0.76129(6) 0.0159(3) Uani 1 d . . .
C12 C -0.11393(17) 0.38081(16) 0.78622(7) 0.0170(3) Uani 1 d . . .
H12A H -0.1407 0.3104 0.7632 0.020 Uiso 1 calc R . .
H12B H -0.1713 0.3774 0.8109 0.020 Uiso 1 calc R . .
C13 C 0.00838(17) 0.38597(15) 0.80912(6) 0.0162(3) Uani 1 d . . .
C14 C 0.01092(19) 0.33814(17) 0.85013(7) 0.0207(4) Uani 1 d . . .
H14 H -0.0622 0.3088 0.8631 0.025 Uiso 1 calc R . .
C15 C 0.1181(2) 0.33252(18) 0.87237(7) 0.0228(4) Uani 1 d . . .
C16 C 0.22420(19) 0.37916(17) 0.85272(7) 0.0204(4) Uani 1 d . . .
H16 H 0.2979 0.3764 0.8676 0.025 Uiso 1 calc R . .
C17 C 0.22731(17) 0.42946(15) 0.81247(7) 0.0171(3) Uani 1 d . . .
O18 O 0.11600(12) 0.47901(12) 0.75131(5) 0.0176(3) Uani 1 d . . .
C18 C 0.11636(17) 0.43106(15) 0.79007(6) 0.0159(3) Uani 1 d . . .
C19 C 0.25749(19) 0.72612(18) 0.64708(8) 0.0237(4) Uani 1 d . . .
C20 C 0.3497(2) 0.7837(2) 0.61571(12) 0.0400(6) Uani 1 d . . .
H20A H 0.4301 0.8008 0.6317 0.060 Uiso 1 calc R . .
H20B H 0.3318 0.8532 0.6097 0.060 Uiso 1 calc R . .
H20C H 0.3461 0.7338 0.5856 0.060 Uiso 1 calc R . .
C21 C 0.2921(2) 0.61901(18) 0.65588(9) 0.0261(4) Uani 1 d . . .
H21A H 0.3742 0.6389 0.6705 0.039 Uiso 1 calc R . .
H21B H 0.2869 0.5688 0.6258 0.039 Uiso 1 calc R . .
H21C H 0.2373 0.5812 0.6769 0.039 Uiso 1 calc R . .
C22 C 0.2705(2) 0.8064(2) 0.69425(10) 0.0331(5) Uani 1 d . . .
H22A H 0.3530 0.8240 0.7083 0.050 Uiso 1 calc R . .
H22B H 0.2157 0.7709 0.7159 0.050 Uiso 1 calc R . .
H22C H 0.2511 0.8756 0.6887 0.050 Uiso 1 calc R . .
C23 C -0.0344(2) 0.7194(2) 0.50672(8) 0.0309(5) Uani 1 d . . .
C24 C -0.1269(3) 0.7899(3) 0.50857(10) 0.0497(8) Uani 1 d . . .
H24A H -0.2004 0.7490 0.5204 0.074 Uiso 1 calc R . .
H24B H -0.1450 0.8040 0.4768 0.074 Uiso 1 calc R . .
H24C H -0.0940 0.8613 0.5297 0.074 Uiso 1 calc R . .
C25 C 0.0784(3) 0.7861(3) 0.48813(9) 0.0418(6) Uani 1 d . . .
H25A H 0.0587 0.8012 0.4567 0.063 Uiso 1 calc R . .
H25B H 0.1384 0.7427 0.4861 0.063 Uiso 1 calc R . .
H25C H 0.1106 0.8570 0.5096 0.063 Uiso 1 calc R . .
C26 C -0.0844(3) 0.6093(3) 0.47202(9) 0.0440(7) Uani 1 d . . .
H26A H -0.1569 0.5656 0.4835 0.066 Uiso 1 calc R . .
H26B H -0.0243 0.5660 0.4696 0.066 Uiso 1 calc R . .
H26C H -0.1037 0.6260 0.4408 0.066 Uiso 1 calc R . .
C27 C 0.1222(2) 0.2806(2) 0.91743(8) 0.0323(5) Uani 1 d D . .
C28 C 0.1947(4) 0.1883(3) 0.90832(15) 0.0458(9) Uani 0.685(4) d PD A 1
H28A H 0.1524 0.1288 0.8827 0.069 Uiso 0.685(4) calc PR A 1
H28B H 0.2019 0.1566 0.9372 0.069 Uiso 0.685(4) calc PR A 1
H28C H 0.2747 0.2225 0.8995 0.069 Uiso 0.685(4) calc PR A 1
C29 C 0.1911(5) 0.3687(4) 0.95684(13) 0.0625(15) Uani 0.685(4) d PD A 1
H29A H 0.2694 0.4042 0.9468 0.094 Uiso 0.685(4) calc PR A 1
H29B H 0.2024 0.3342 0.9846 0.094 Uiso 0.685(4) calc PR A 1
H29C H 0.1467 0.4253 0.9649 0.094 Uiso 0.685(4) calc PR A 1
C30 C -0.0011(4) 0.2195(5) 0.92876(19) 0.073(2) Uani 0.685(4) d PD A 1
H30A H -0.0403 0.1637 0.9014 0.110 Uiso 0.685(4) calc PR A 1
H30B H -0.0491 0.2732 0.9363 0.110 Uiso 0.685(4) calc PR A 1
H30C H 0.0064 0.1820 0.9559 0.110 Uiso 0.685(4) calc PR A 1
C28X C 0.2464(6) 0.2798(7) 0.9367(3) 0.0458(9) Uani 0.315(4) d PD A 2
H28D H 0.2993 0.3557 0.9407 0.069 Uiso 0.315(4) calc PR A 2
H28E H 0.2787 0.2294 0.9145 0.069 Uiso 0.315(4) calc PR A 2
H28F H 0.2413 0.2539 0.9673 0.069 Uiso 0.315(4) calc PR A 2
C29X C 0.0719(10) 0.3547(8) 0.9571(3) 0.0625(15) Uani 0.315(4) d PD A 2
H29D H 0.1230 0.4314 0.9626 0.094 Uiso 0.315(4) calc PR A 2
H29E H 0.0713 0.3234 0.9864 0.094 Uiso 0.315(4) calc PR A 2
H29F H -0.0098 0.3552 0.9469 0.094 Uiso 0.315(4) calc PR A 2
C30X C 0.0387(8) 0.1632(6) 0.9109(4) 0.073(2) Uani 0.315(4) d PD A 2
H30D H -0.0409 0.1647 0.8985 0.110 Uiso 0.315(4) calc PR A 2
H30E H 0.0328 0.1370 0.9414 0.110 Uiso 0.315(4) calc PR A 2
H30F H 0.0705 0.1124 0.8887 0.110 Uiso 0.315(4) calc PR A 2
C31 C 0.34568(17) 0.48156(16) 0.79237(7) 0.0182(3) Uani 1 d . . .
C32 C 0.3499(2) 0.42182(18) 0.74169(7) 0.0225(4) Uani 1 d . . .
H32A H 0.2813 0.4267 0.7218 0.034 Uiso 1 calc R . .
H32B H 0.3469 0.3430 0.7422 0.034 Uiso 1 calc R . .
H32C H 0.4243 0.4578 0.7289 0.034 Uiso 1 calc R . .
C33 C 0.35918(19) 0.60749(17) 0.79254(8) 0.0231(4) Uani 1 d . . .
H33A H 0.2911 0.6174 0.7738 0.035 Uiso 1 calc R . .
H33B H 0.4336 0.6394 0.7788 0.035 Uiso 1 calc R . .
H33C H 0.3615 0.6457 0.8251 0.035 Uiso 1 calc R . .
C34 C 0.45478(19) 0.47176(19) 0.82222(8) 0.0250(4) Uani 1 d . . .
H34A H 0.5283 0.5058 0.8084 0.038 Uiso 1 calc R . .
H34B H 0.4500 0.3926 0.8227 0.038 Uiso 1 calc R . .
H34C H 0.4556 0.5106 0.8545 0.038 Uiso 1 calc R . .
C35 C -0.18950(19) 0.35798(17) 0.61580(7) 0.0223(4) Uani 1 d . . .
H35A H -0.1283 0.3870 0.5951 0.033 Uiso 1 calc R . .
H35B H -0.2691 0.3483 0.6002 0.033 Uiso 1 calc R . .
H35C H -0.1811 0.2857 0.6226 0.033 Uiso 1 calc R . .
C36 C -0.0812(2) 0.58379(16) 0.79470(7) 0.0215(4) Uani 1 d . . .
H36A H 0.0009 0.5936 0.8079 0.032 Uiso 1 calc R . .
H36B H -0.1347 0.5828 0.8203 0.032 Uiso 1 calc R . .
H36C H -0.0842 0.6458 0.7779 0.032 Uiso 1 calc R . .
N40 N 0.03494(15) 0.29553(14) 0.65614(6) 0.0186(3) Uani 1 d . . .
O41 O 0.07671(13) 0.39494(12) 0.64790(5) 0.0195(3) Uani 1 d . . .
O42 O -0.03212(13) 0.28763(12) 0.69056(5) 0.0193(3) Uani 1 d . . .
O43 O 0.05608(16) 0.21425(13) 0.63256(6) 0.0276(3) Uani 1 d . . .
Fe2 Fe 0.21830(2) 0.06763(2) 0.258380(9) 0.01342(6) Uani 1 d . . .
O51 O 0.28115(12) -0.05663(11) 0.25418(5) 0.0167(2) Uani 1 d . . .
C51 C 0.36247(16) -0.06943(15) 0.28657(6) 0.0152(3) Uani 1 d . . .
C52 C 0.47114(17) -0.09317(15) 0.27312(7) 0.0162(3) Uani 1 d . . .
C53 C 0.54626(17) -0.11152(16) 0.30872(7) 0.0186(3) Uani 1 d . . .
H53 H 0.6184 -0.1296 0.3001 0.022 Uiso 1 calc R . .
C54 C 0.52202(17) -0.10498(17) 0.35641(7) 0.0190(3) Uani 1 d . . .
C55 C 0.41626(17) -0.07774(16) 0.36845(7) 0.0183(3) Uani 1 d . . .
H55 H 0.3979 -0.0708 0.4005 0.022 Uiso 1 calc R . .
C56 C 0.33656(16) -0.06036(15) 0.33420(6) 0.0156(3) Uani 1 d . . .
C57 C 0.21743(17) -0.03976(15) 0.34654(6) 0.0161(3) Uani 1 d . . .
H57A H 0.1525 -0.1008 0.3285 0.019 Uiso 1 calc R . .
H57B H 0.2092 -0.0423 0.3806 0.019 Uiso 1 calc R . .
N58 N 0.20229(14) 0.07029(13) 0.33629(5) 0.0151(3) Uani 1 d . . .
C59 C 0.07805(17) 0.07892(17) 0.34328(7) 0.0177(3) Uani 1 d . . .
H59A H 0.0735 0.1563 0.3418 0.021 Uiso 1 calc R . .
H59B H 0.0570 0.0623 0.3750 0.021 Uiso 1 calc R . .
C60 C -0.01115(17) -0.00209(16) 0.30581(7) 0.0175(3) Uani 1 d . . .
H60A H -0.0179 -0.0797 0.3111 0.021 Uiso 1 calc R . .
H60B H -0.0909 0.0128 0.3086 0.021 Uiso 1 calc R . .
N61 N 0.02652(14) 0.00928(13) 0.25735(5) 0.0152(3) Uani 1 d . . .
C62 C -0.02419(17) 0.09557(16) 0.23911(6) 0.0162(3) Uani 1 d . . .
H62A H 0.0084 0.1681 0.2602 0.019 Uiso 1 calc R . .
H62B H -0.1120 0.0745 0.2410 0.019 Uiso 1 calc R . .
C63 C 0.00065(17) 0.11177(15) 0.18897(6) 0.0158(3) Uani 1 d . . .
C64 C -0.09049(18) 0.13452(16) 0.16157(7) 0.0194(3) Uani 1 d . . .
H64 H -0.1653 0.1331 0.1742 0.023 Uiso 1 calc R . .
C65 C -0.0743(2) 0.15911(17) 0.11636(7) 0.0217(4) Uani 1 d . . .
C66 C 0.0383(2) 0.16105(17) 0.09933(7) 0.0222(4) Uani 1 d . . .
H66 H 0.0516 0.1799 0.0688 0.027 Uiso 1 calc R . .
C67 C 0.13129(18) 0.13703(16) 0.12451(7) 0.0186(3) Uani 1 d . . .
O68 O 0.19543(12) 0.08063(12) 0.19520(5) 0.0178(3) Uani 1 d . . .
C68 C 0.11078(17) 0.11017(15) 0.17043(6) 0.0164(3) Uani 1 d . . .
C69 C 0.50280(17) -0.10012(16) 0.22136(7) 0.0176(3) Uani 1 d . . .
C70 C 0.62777(19) -0.11978(19) 0.21562(8) 0.0236(4) Uani 1 d . . .
H70A H 0.6879 -0.0582 0.2350 0.035 Uiso 1 calc R . .
H70B H 0.6449 -0.1231 0.1824 0.035 Uiso 1 calc R . .
H70C H 0.6302 -0.1906 0.2258 0.035 Uiso 1 calc R . .
C71 C 0.4109(2) -0.19829(18) 0.19044(8) 0.0239(4) Uani 1 d . . .
H71A H 0.3304 -0.1876 0.1935 0.036 Uiso 1 calc R . .
H71B H 0.4146 -0.2686 0.2008 0.036 Uiso 1 calc R . .
H71C H 0.4293 -0.2011 0.1574 0.036 Uiso 1 calc R . .
C72 C 0.5029(2) 0.00890(17) 0.20228(7) 0.0220(4) Uani 1 d . . .
H72A H 0.4244 0.0245 0.2053 0.033 Uiso 1 calc R . .
H72B H 0.5196 0.0003 0.1690 0.033 Uiso 1 calc R . .
H72C H 0.5647 0.0711 0.2205 0.033 Uiso 1 calc R . .
C73 C 0.60817(19) -0.13145(18) 0.39259(7) 0.0224(4) Uani 1 d . . .
C74 C 0.5934(2) -0.2587(2) 0.38485(10) 0.0348(5) Uani 1 d . . .
H74A H 0.6090 -0.2841 0.3523 0.052 Uiso 1 calc R . .
H74B H 0.5115 -0.2967 0.3904 0.052 Uiso 1 calc R . .
H74C H 0.6502 -0.2763 0.4068 0.052 Uiso 1 calc R . .
C75 C 0.5836(3) -0.0926(3) 0.44335(9) 0.0443(7) Uani 1 d . . .
H75A H 0.5003 -0.1277 0.4483 0.066 Uiso 1 calc R . .
H75B H 0.5972 -0.0111 0.4490 0.066 Uiso 1 calc R . .
H75C H 0.6374 -0.1143 0.4653 0.066 Uiso 1 calc R . .
C76 C 0.7390(2) -0.0748(2) 0.38638(10) 0.0326(5) Uani 1 d . . .
H76A H 0.7572 -0.0984 0.3540 0.049 Uiso 1 calc R . .
H76B H 0.7917 -0.0965 0.4087 0.049 Uiso 1 calc R . .
H76C H 0.7516 0.0066 0.3924 0.049 Uiso 1 calc R . .
C77 C -0.1727(2) 0.1850(2) 0.08576(8) 0.0292(5) Uani 1 d . . .
C78 C -0.1888(3) 0.1119(3) 0.03681(9) 0.0477(8) Uani 1 d . . .
H78A H -0.2118 0.0327 0.0402 0.072 Uiso 1 calc R . .
H78B H -0.1133 0.1278 0.0217 0.072 Uiso 1 calc R . .
H78C H -0.2514 0.1284 0.0173 0.072 Uiso 1 calc R . .
C79 C -0.1370(4) 0.3082(3) 0.08104(17) 0.0755(14) Uani 1 d . . .
H79A H -0.0591 0.3256 0.0678 0.113 Uiso 1 calc R . .
H79B H -0.1316 0.3541 0.1122 0.113 Uiso 1 calc R . .
H79C H -0.1972 0.3241 0.0601 0.113 Uiso 1 calc R . .
C80 C -0.2940(3) 0.1574(3) 0.10640(10) 0.0521(9) Uani 1 d . . .
H80A H -0.3168 0.0780 0.1094 0.078 Uiso 1 calc R . .
H80B H -0.3544 0.1733 0.0855 0.078 Uiso 1 calc R . .
H80C H -0.2887 0.2032 0.1376 0.078 Uiso 1 calc R . .
C81 C 0.25308(19) 0.14127(18) 0.10442(7) 0.0218(4) Uani 1 d . . .
C82 C 0.3526(2) 0.2278(2) 0.13732(8) 0.0307(5) Uani 1 d . . .
H82A H 0.4301 0.2302 0.1244 0.046 Uiso 1 calc R . .
H82B H 0.3541 0.2063 0.1687 0.046 Uiso 1 calc R . .
H82C H 0.3370 0.3018 0.1398 0.046 Uiso 1 calc R . .
C83 C 0.2794(2) 0.0256(2) 0.09877(8) 0.0271(4) Uani 1 d . . .
H83A H 0.3573 0.0302 0.0859 0.041 Uiso 1 calc R . .
H83B H 0.2169 -0.0285 0.0772 0.041 Uiso 1 calc R . .
H83C H 0.2807 0.0013 0.1296 0.041 Uiso 1 calc R . .
C84 C 0.2571(2) 0.1770(2) 0.05535(8) 0.0329(5) Uani 1 d . . .
H84A H 0.3358 0.1788 0.0437 0.049 Uiso 1 calc R . .
H84B H 0.2430 0.2517 0.0578 0.049 Uiso 1 calc R . .
H84C H 0.1950 0.1234 0.0334 0.049 Uiso 1 calc R . .
C85 C 0.28631(18) 0.16153(17) 0.36933(7) 0.0200(4) Uani 1 d . . .
H85A H 0.3686 0.1568 0.3651 0.030 Uiso 1 calc R . .
H85B H 0.2682 0.1541 0.4019 0.030 Uiso 1 calc R . .
H85C H 0.2777 0.2340 0.3629 0.030 Uiso 1 calc R . .
C86 C -0.01688(18) -0.10043(16) 0.22560(7) 0.0194(3) Uani 1 d . . .
H86A H 0.0079 -0.0928 0.1938 0.029 Uiso 1 calc R . .
H86B H -0.1044 -0.1246 0.2244 0.029 Uiso 1 calc R . .
H86C H 0.0172 -0.1561 0.2377 0.029 Uiso 1 calc R . .
N90 N 0.34564(15) 0.27202(14) 0.28013(6) 0.0179(3) Uani 1 d . . .
O91 O 0.39075(13) 0.18806(12) 0.27338(5) 0.0192(3) Uani 1 d . . .
O92 O 0.23051(12) 0.24712(11) 0.27653(5) 0.0179(3) Uani 1 d . . .
O93 O 0.40601(14) 0.36809(12) 0.28957(6) 0.0261(3) Uani 1 d . . .
C100 C -0.4164(8) 0.3729(8) -0.0561(3) 0.069(3) Uani 0.40 d PD B 1
H10C H -0.4655 0.3437 -0.0865 0.082 Uiso 0.40 calc PR B 1
H10D H -0.4255 0.4489 -0.0447 0.082 Uiso 0.40 calc PR B 1
C101 C -0.4612(8) 0.2959(7) -0.0199(3) 0.0552(15) Uani 0.40 d PD B 1
H10N H -0.4036 0.3158 0.0084 0.066 Uiso 0.40 calc PR B 1
H10O H -0.5394 0.3055 -0.0098 0.066 Uiso 0.40 calc PR B 1
C102 C -0.474(2) 0.1761(7) -0.0422(6) 0.061(2) Uani 0.40 d PD B 1
H10E H -0.5019 0.1268 -0.0192 0.091 Uiso 0.40 calc PR B 1
H10F H -0.3965 0.1672 -0.0520 0.091 Uiso 0.40 calc PR B 1
H10G H -0.5324 0.1565 -0.0698 0.091 Uiso 0.40 calc PR B 1
C103 C -0.2874(8) 0.3794(9) -0.0636(4) 0.0570(16) Uani 0.40 d PD B 1
H10H H -0.2807 0.3062 -0.0803 0.068 Uiso 0.40 calc PR B 1
H10I H -0.2409 0.3949 -0.0326 0.068 Uiso 0.40 calc PR B 1
C104 C -0.2343(11) 0.4702(10) -0.0923(5) 0.073(2) Uani 0.40 d PD B 1
H10J H -0.1503 0.4719 -0.0963 0.109 Uiso 0.40 calc PR B 1
H10K H -0.2394 0.5430 -0.0756 0.109 Uiso 0.40 calc PR B 1
H10L H -0.2790 0.4543 -0.1233 0.109 Uiso 0.40 calc PR B 1
C110 C -0.3008(11) 0.3483(10) -0.0593(5) 0.069(3) Uani 0.30 d PD C 2
H11A H -0.2484 0.3582 -0.0301 0.082 Uiso 0.30 calc PR C 2
H11B H -0.2776 0.2948 -0.0838 0.082 Uiso 0.30 calc PR C 2
C111 C -0.4345(10) 0.3043(9) -0.0499(4) 0.0552(15) Uani 0.30 d PD C 2
H11N H -0.4579 0.2215 -0.0542 0.066 Uiso 0.30 calc PR C 2
H11O H -0.4875 0.3292 -0.0714 0.066 Uiso 0.30 calc PR C 2
C112 C -0.4418(11) 0.3569(9) 0.0035(4) 0.061(2) Uani 0.30 d PD C 2
H11C H -0.5243 0.3331 0.0122 0.091 Uiso 0.30 calc PR C 2
H11D H -0.4171 0.4387 0.0071 0.091 Uiso 0.30 calc PR C 2
H11E H -0.3886 0.3313 0.0242 0.091 Uiso 0.30 calc PR C 2
C113 C -0.2890(9) 0.4613(10) -0.0762(5) 0.0570(16) Uani 0.30 d PD C 2
H11F H -0.3325 0.4496 -0.1077 0.068 Uiso 0.30 calc PR C 2
H11G H -0.3240 0.5104 -0.0538 0.068 Uiso 0.30 calc PR C 2
C114 C -0.1557(10) 0.5159(11) -0.0788(5) 0.073(2) Uani 0.30 d PD C 2
H11H H -0.1466 0.5878 -0.0898 0.109 Uiso 0.30 calc PR C 2
H11I H -0.1217 0.4666 -0.1008 0.109 Uiso 0.30 calc PR C 2
H11J H -0.1136 0.5284 -0.0474 0.109 Uiso 0.30 calc PR C 2
C120 C -0.4032(13) 0.3668(10) -0.0418(4) 0.069(3) Uani 0.30 d PD D 3
H12C H -0.4299 0.3792 -0.0095 0.082 Uiso 0.30 calc PR D 3
H12D H -0.3251 0.3483 -0.0394 0.082 Uiso 0.30 calc PR D 3
C121 C -0.4967(10) 0.2689(8) -0.0733(4) 0.0552(15) Uani 0.30 d PD D 3
H12N H -0.5776 0.2819 -0.0723 0.066 Uiso 0.30 calc PR D 3
H12O H -0.4756 0.2612 -0.1064 0.066 Uiso 0.30 calc PR D 3
C122 C -0.493(3) 0.1625(9) -0.0522(8) 0.061(2) Uani 0.30 d PD D 3
H12E H -0.5519 0.0977 -0.0700 0.091 Uiso 0.30 calc PR D 3
H12F H -0.5111 0.1727 -0.0190 0.091 Uiso 0.30 calc PR D 3
H12G H -0.4126 0.1499 -0.0541 0.091 Uiso 0.30 calc PR D 3
C123 C -0.3908(10) 0.4706(8) -0.0636(4) 0.0570(16) Uani 0.30 d PD D 3
H12H H -0.3812 0.5366 -0.0386 0.068 Uiso 0.30 calc PR D 3
H12I H -0.4635 0.4637 -0.0844 0.068 Uiso 0.30 calc PR D 3
C124 C -0.2796(14) 0.4855(15) -0.0928(7) 0.073(2) Uani 0.30 d PD D 3
H12J H -0.2705 0.5530 -0.1072 0.109 Uiso 0.30 calc PR D 3
H12K H -0.2900 0.4201 -0.1176 0.109 Uiso 0.30 calc PR D 3
H12L H -0.2079 0.4927 -0.0719 0.109 Uiso 0.30 calc PR D 3
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18 Fe1 O1 100.90(6) . . ?
O18 Fe1 O41 96.04(6) . . ?
O1 Fe1 O41 95.78(6) . . ?
O18 Fe1 N11 86.40(6) . . ?
O1 Fe1 N11 108.38(6) . . ?
O41 Fe1 N11 154.85(6) . . ?
O18 Fe1 N8 165.23(6) . . ?
O1 Fe1 N8 91.46(6) . . ?
O41 Fe1 N8 90.67(6) . . ?
N11 Fe1 N8 82.01(6) . . ?
O18 Fe1 O42 88.29(6) . . ?
O1 Fe1 O42 154.23(6) . . ?
O41 Fe1 O42 59.07(5) . . ?
N11 Fe1 O42 96.09(6) . . ?
N8 Fe1 O42 83.88(6) . . ?
C1 O1 Fe1 123.22(12) . . ?
O1 C1 C6 118.20(17) . . ?
O1 C1 C2 121.36(17) . . ?
C6 C1 C2 120.45(17) . . ?
C3 C2 C1 116.84(19) . . ?
C3 C2 C19 121.79(18) . . ?
C1 C2 C19 121.35(17) . . ?
C4 C3 C2 124.0(2) . . ?
C5 C4 C3 117.33(18) . . ?
C5 C4 C23 120.3(2) . . ?
C3 C4 C23 122.4(2) . . ?
C6 C5 C4 121.28(19) . . ?
C5 C6 C1 120.00(18) . . ?
C5 C6 C7 121.69(18) . . ?
C1 C6 C7 118.23(16) . . ?
N8 C7 C6 113.63(15) . . ?
C35 N8 C9 108.82(15) . . ?
C35 N8 C7 108.39(15) . . ?
C9 N8 C7 110.71(15) . . ?
C35 N8 Fe1 117.58(12) . . ?
C9 N8 Fe1 104.48(11) . . ?
C7 N8 Fe1 106.76(11) . . ?
N8 C9 C10 111.11(15) . . ?
N11 C10 C9 111.77(15) . . ?
C36 N11 C10 109.44(15) . . ?
C36 N11 C12 110.14(15) . . ?
C10 N11 C12 109.84(15) . . ?
C36 N11 Fe1 110.73(12) . . ?
C10 N11 Fe1 109.78(11) . . ?
C12 N11 Fe1 106.88(11) . . ?
N11 C12 C13 115.50(15) . . ?
C14 C13 C18 119.54(17) . . ?
C14 C13 C12 117.03(17) . . ?
C18 C13 C12 123.37(16) . . ?
C15 C14 C13 121.66(19) . . ?
C14 C15 C16 117.33(18) . . ?
C14 C15 C27 122.16(19) . . ?
C16 C15 C27 120.48(19) . . ?
C17 C16 C15 123.53(18) . . ?
C16 C17 C18 117.58(18) . . ?
C16 C17 C31 122.07(17) . . ?
C18 C17 C31 120.35(16) . . ?
C18 O18 Fe1 132.96(12) . . ?
O18 C18 C13 120.46(17) . . ?
O18 C18 C17 119.18(17) . . ?
C13 C18 C17 120.33(17) . . ?
C2 C19 C20 112.36(19) . . ?
C2 C19 C22 110.87(17) . . ?
C20 C19 C22 107.1(2) . . ?
C2 C19 C21 110.32(17) . . ?
C20 C19 C21 106.81(18) . . ?
C22 C19 C21 109.24(19) . . ?
C25 C23 C4 112.6(2) . . ?
C25 C23 C26 108.6(2) . . ?
C4 C23 C26 109.1(2) . . ?
C25 C23 C24 107.7(2) . . ?
C4 C23 C24 109.46(18) . . ?
C26 C23 C24 109.3(3) . . ?
C29 C27 C30 114.4(3) . . ?
C29 C27 C28X 58.4(4) . . ?
C30 C27 C28X 131.1(4) . . ?
C29 C27 C30X 138.6(4) . . ?
C30 C27 C30X 39.3(4) . . ?
C28X C27 C30X 110.2(4) . . ?
C29 C27 C15 109.1(2) . . ?
C30 C27 C15 112.3(2) . . ?
C28X C27 C15 115.3(4) . . ?
C30X C27 C15 111.2(4) . . ?
C29 C27 C29X 51.8(4) . . ?
C30 C27 C29X 68.7(5) . . ?
C28X C27 C29X 106.3(4) . . ?
C30X C27 C29X 106.5(4) . . ?
C15 C27 C29X 106.8(4) . . ?
C29 C27 C28 106.9(3) . . ?
C30 C27 C28 105.7(3) . . ?
C28X C27 C28 49.1(4) . . ?
C30X C27 C28 69.0(4) . . ?
C15 C27 C28 108.0(2) . . ?
C29X C27 C28 144.0(4) . . ?
C34 C31 C17 111.82(16) . . ?
C34 C31 C32 107.58(16) . . ?
C17 C31 C32 110.41(16) . . ?
C34 C31 C33 106.91(17) . . ?
C17 C31 C33 110.07(16) . . ?
C32 C31 C33 109.96(17) . . ?
O43 N40 O41 122.36(17) . . ?
O43 N40 O42 122.54(17) . . ?
O41 N40 O42 115.09(15) . . ?
N40 O41 Fe1 95.08(11) . . ?
N40 O42 Fe1 90.72(10) . . ?
O68 Fe2 O51 102.09(6) . . ?
O68 Fe2 N61 87.11(6) . . ?
O51 Fe2 N61 107.88(6) . . ?
O68 Fe2 O91 97.07(6) . . ?
O51 Fe2 O91 94.52(6) . . ?
N61 Fe2 O91 155.87(6) . . ?
O68 Fe2 O92 88.06(6) . . ?
O51 Fe2 O92 153.29(6) . . ?
N61 Fe2 O92 97.14(5) . . ?
O91 Fe2 O92 59.45(5) . . ?
O68 Fe2 N58 164.53(6) . . ?
O51 Fe2 N58 91.07(6) . . ?
N61 Fe2 N58 81.06(6) . . ?
O91 Fe2 N58 89.87(6) . . ?
O92 Fe2 N58 83.58(5) . . ?
C51 O51 Fe2 123.92(11) . . ?
O51 C51 C56 118.62(16) . . ?
O51 C51 C52 121.15(16) . . ?
C56 C51 C52 120.22(17) . . ?
C53 C52 C51 116.90(17) . . ?
C53 C52 C69 122.07(16) . . ?
C51 C52 C69 121.02(16) . . ?
C52 C53 C54 124.20(17) . . ?
C55 C54 C53 117.12(17) . . ?
C55 C54 C73 122.68(18) . . ?
C53 C54 C73 120.17(17) . . ?
C54 C55 C56 121.23(17) . . ?
C55 C56 C51 120.27(17) . . ?
C55 C56 C57 121.29(16) . . ?
C51 C56 C57 118.31(16) . . ?
N58 C57 C56 113.39(15) . . ?
C85 N58 C59 108.63(14) . . ?
C85 N58 C57 108.64(15) . . ?
C59 N58 C57 110.62(14) . . ?
C85 N58 Fe2 117.84(12) . . ?
C59 N58 Fe2 104.39(11) . . ?
C57 N58 Fe2 106.60(10) . . ?
N58 C59 C60 111.18(15) . . ?
N61 C60 C59 111.26(15) . . ?
C86 N61 C60 109.56(15) . . ?
C86 N61 C62 110.12(14) . . ?
C60 N61 C62 109.44(14) . . ?
C86 N61 Fe2 110.18(11) . . ?
C60 N61 Fe2 110.96(11) . . ?
C62 N61 Fe2 106.54(11) . . ?
N61 C62 C63 115.57(15) . . ?
C64 C63 C68 120.14(17) . . ?
C64 C63 C62 116.74(17) . . ?
C68 C63 C62 123.05(16) . . ?
C65 C64 C63 121.69(19) . . ?
C64 C65 C66 117.01(18) . . ?
C64 C65 C77 122.6(2) . . ?
C66 C65 C77 120.37(18) . . ?
C67 C66 C65 123.87(18) . . ?
C66 C67 C68 117.58(18) . . ?
C66 C67 C81 121.82(17) . . ?
C68 C67 C81 120.59(17) . . ?
C68 O68 Fe2 133.26(12) . . ?
O68 C68 C63 120.43(16) . . ?
O68 C68 C67 119.90(17) . . ?
C63 C68 C67 119.64(17) . . ?
C70 C69 C71 107.98(16) . . ?
C70 C69 C52 111.88(16) . . ?
C71 C69 C52 109.43(16) . . ?
C70 C69 C72 106.85(16) . . ?
C71 C69 C72 108.90(17) . . ?
C52 C69 C72 111.66(15) . . ?
C75 C73 C76 107.8(2) . . ?
C75 C73 C74 109.1(2) . . ?
C76 C73 C74 107.87(19) . . ?
C75 C73 C54 111.91(17) . . ?
C76 C73 C54 111.42(17) . . ?
C74 C73 C54 108.71(18) . . ?
C79 C77 C80 109.7(3) . . ?
C79 C77 C78 110.0(3) . . ?
C80 C77 C78 106.4(2) . . ?
C79 C77 C65 109.2(2) . . ?
C80 C77 C65 112.1(2) . . ?
C78 C77 C65 109.42(19) . . ?
C67 C81 C83 110.86(17) . . ?
C67 C81 C84 111.75(18) . . ?
C83 C81 C84 107.16(18) . . ?
C67 C81 C82 109.75(17) . . ?
C83 C81 C82 109.92(19) . . ?
C84 C81 C82 107.30(18) . . ?
O93 N90 O91 123.03(17) . . ?
O93 N90 O92 122.16(16) . . ?
O91 N90 O92 114.81(15) . . ?
N90 O91 Fe2 93.72(11) . . ?
N90 O92 Fe2 91.99(10) . . ?
C103 C100 C101 110.7(7) . . ?
C102 C101 C100 109.0(6) . . ?
C100 C103 C104 111.9(7) . . ?
C113 C110 C111 106.7(7) . . ?
C110 C111 C112 104.6(7) . . ?
C114 C113 C110 108.4(7) . . ?
C123 C120 C121 108.6(7) . . ?
C122 C121 C120 105.5(8) . . ?
C120 C123 C124 108.7(8) . . ?
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 O18 1.8503(14) . ?
Fe1 O1 1.8606(13) . ?
Fe1 O41 2.1439(14) . ?
Fe1 N11 2.1529(16) . ?
Fe1 N8 2.2294(16) . ?
Fe1 O42 2.2361(14) . ?
O1 C1 1.349(2) . ?
C1 C6 1.411(3) . ?
C1 C2 1.414(3) . ?
C2 C3 1.401(3) . ?
C2 C19 1.531(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.396(3) . ?
C4 C23 1.539(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.511(3) . ?
C7 N8 1.499(2) . ?
N8 C35 1.485(2) . ?
N8 C9 1.494(3) . ?
C9 C10 1.518(3) . ?
C10 N11 1.494(2) . ?
N11 C36 1.485(2) . ?
N11 C12 1.497(2) . ?
C12 C13 1.519(3) . ?
C13 C14 1.402(3) . ?
C13 C18 1.406(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.402(3) . ?
C15 C27 1.538(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.419(3) . ?
C17 C31 1.539(3) . ?
O18 C18 1.342(2) . ?
C19 C20 1.537(3) . ?
C19 C22 1.539(3) . ?
C19 C21 1.543(3) . ?
C23 C25 1.528(4) . ?
C23 C26 1.540(4) . ?
C23 C24 1.545(4) . ?
C27 C29 1.499(4) . ?
C27 C30 1.515(4) . ?
C27 C28X 1.523(6) . ?
C27 C30X 1.523(6) . ?
C27 C29X 1.582(6) . ?
C27 C28 1.586(4) . ?
C31 C34 1.538(3) . ?
C31 C32 1.542(3) . ?
C31 C33 1.543(3) . ?
N40 O43 1.218(2) . ?
N40 O41 1.278(2) . ?
N40 O42 1.282(2) . ?
Fe2 O68 1.8609(13) . ?
Fe2 O51 1.8637(13) . ?
Fe2 N61 2.1549(16) . ?
Fe2 O91 2.1629(15) . ?
Fe2 O92 2.1948(14) . ?
Fe2 N58 2.2497(16) . ?
O51 C51 1.351(2) . ?
C51 C56 1.407(3) . ?
C51 C52 1.418(2) . ?
C52 C53 1.397(3) . ?
C52 C69 1.541(3) . ?
C53 C54 1.404(3) . ?
C54 C55 1.393(3) . ?
C54 C73 1.539(3) . ?
C55 C56 1.399(3) . ?
C56 C57 1.511(2) . ?
C57 N58 1.500(2) . ?
N58 C85 1.482(2) . ?
N58 C59 1.488(2) . ?
C59 C60 1.521(3) . ?
C60 N61 1.492(2) . ?
N61 C86 1.487(2) . ?
N61 C62 1.498(2) . ?
C62 C63 1.514(3) . ?
C63 C64 1.401(3) . ?
C63 C68 1.405(3) . ?
C64 C65 1.389(3) . ?
C65 C66 1.406(3) . ?
C65 C77 1.537(3) . ?
C66 C67 1.392(3) . ?
C67 C68 1.424(3) . ?
C67 C81 1.537(3) . ?
O68 C68 1.344(2) . ?
C69 C70 1.538(3) . ?
C69 C71 1.541(3) . ?
C69 C72 1.544(3) . ?
C73 C75 1.528(3) . ?
C73 C76 1.534(3) . ?
C73 C74 1.539(3) . ?
C77 C79 1.522(4) . ?
C77 C80 1.526(4) . ?
C77 C78 1.535(3) . ?
C81 C83 1.538(3) . ?
C81 C84 1.541(3) . ?
C81 C82 1.541(3) . ?
N90 O93 1.214(2) . ?
N90 O91 1.278(2) . ?
N90 O92 1.287(2) . ?
C100 C103 1.501(8) . ?
C100 C101 1.544(8) . ?
C101 C102 1.507(8) . ?
C103 C104 1.523(8) . ?
C110 C113 1.537(9) . ?
C110 C111 1.557(9) . ?
C111 C112 1.591(9) . ?
C113 C114 1.534(9) . ?
C120 C123 1.503(9) . ?
C120 C121 1.555(9) . ?
C121 C122 1.554(9) . ?
C123 C124 1.553(9) . ?
