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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106556.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_7106556
loop_
_publ_author_name
'Stephan Schlamp'
'Birgit Weber'
'Anil D. Naik'
'Yann Garcia'
_publ_section_title
;
 Cooperative spin transition in a lipid layer like system
;
_journal_name_full               Chem.Commun.
_journal_page_first              7152
_journal_paper_doi               10.1039/c1cc12162f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C62 H96 Fe N4 O8'
_chemical_formula_weight         1081.293
_chemical_name_common            '[Fe12a(C16)(Py)2](125)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_author_name               'Albrecht, S.'
_audit_block_code                '[Fe12a(C16)(Py)2]125K'
_audit_creation_date             09-Nov-10
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             09-Nov-10
_cell_angle_alpha                90.0897(19)
_cell_angle_beta                 93.550(2)
_cell_angle_gamma                101.8404(15)
_cell_formula_units_Z            2
_cell_length_a                   9.0910(3)
_cell_length_b                   9.9180(3)
_cell_length_c                   34.3520(11)
_cell_measurement_reflns_used    6670
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     3025.29(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; fine slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0730690
_diffrn_orient_matrix_UB_12      0.0589267
_diffrn_orient_matrix_UB_13      -0.0082704
_diffrn_orient_matrix_UB_21      -0.0561682
_diffrn_orient_matrix_UB_22      -0.0267779
_diffrn_orient_matrix_UB_23      0.0238611
_diffrn_orient_matrix_UB_31      0.0647218
_diffrn_orient_matrix_UB_32      0.0801606
_diffrn_orient_matrix_UB_33      0.0145982
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            40712
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.15
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.18703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0594
_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)+(0.0504P)²+3.0895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                8937
_reflns_number_total             13662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12162f.txt
_cod_data_source_block           on284
_cod_original_cell_volume        3025.29(16)
_cod_database_code               7106556
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 0.49074(4) 0.35543(4) 0.883487(11) 0.02084(11) Uani 1 1 d . . .
O1 O 0.4636(2) 0.21446(17) 0.92278(5) 0.0227(4) Uani 1 1 d . . .
O2 O 0.7030(2) 0.40483(17) 0.90105(5) 0.0235(4) Uani 1 1 d . . .
O3 O 0.8656(2) 0.7813(2) 0.81818(6) 0.0356(5) Uani 1 1 d . . .
O4 O 1.0363(2) 0.70835(19) 0.85781(6) 0.0299(5) Uani 1 1 d . . .
O5 O -0.0623(2) 0.0383(2) 0.90504(6) 0.0429(6) Uani 1 1 d . . .
O6 O 0.0769(2) -0.0582(2) 0.94785(6) 0.0360(5) Uani 1 1 d . . .
O7 O -0.0358(2) 0.48303(19) 0.76192(5) 0.0283(4) Uani 1 1 d . . .
O8 O 0.1932(2) 0.65506(18) 0.74103(5) 0.0259(4) Uani 1 1 d . . .
N1 N 0.2844(2) 0.3117(2) 0.86493(6) 0.0205(5) Uani 1 1 d . . .
N2 N 0.5137(2) 0.4904(2) 0.84404(6) 0.0205(5) Uani 1 1 d . . .
N3 N 0.4484(2) 0.4909(2) 0.92314(6) 0.0225(5) Uani 1 1 d . . .
N4 N 0.5426(2) 0.2133(2) 0.84774(6) 0.0238(5) Uani 1 1 d . . .
C1 C 0.3447(3) 0.1265(3) 0.92961(7) 0.0221(6) Uani 1 1 d . . .
C2 C 0.2024(3) 0.1250(3) 0.90987(8) 0.0235(6) Uani 1 1 d . . .
C3 C 0.1802(3) 0.2157(2) 0.87861(8) 0.0223(6) Uani 1 1 d . . .
H3 H 0.0811 0.2052 0.8668 0.027 Uiso 1 1 calc R . .
C4 C 0.2516(3) 0.3964(3) 0.83322(7) 0.0218(6) Uani 1 1 d . . .
C5 C 0.1100(3) 0.3881(3) 0.81314(8) 0.0228(6) Uani 1 1 d . . .
H5 H 0.0252 0.3220 0.8204 0.027 Uiso 1 1 calc R . .
C6 C 0.0950(3) 0.4766(3) 0.78281(8) 0.0222(6) Uani 1 1 d . . .
C7 C 0.2217(3) 0.5715(3) 0.77103(7) 0.0224(6) Uani 1 1 d . . .
C8 C 0.3609(3) 0.5763(3) 0.78989(7) 0.0225(6) Uani 1 1 d . . .
H8 H 0.4468 0.6376 0.7812 0.027 Uiso 1 1 calc R . .
C9 C 0.3767(3) 0.4911(3) 0.82190(7) 0.0223(6) Uani 1 1 d . . .
C10 C 0.6371(3) 0.5791(3) 0.83778(7) 0.0224(6) Uani 1 1 d . . .
H10 H 0.6300 0.6456 0.8183 0.027 Uiso 1 1 calc R . .
C11 C 0.7815(3) 0.5861(3) 0.85726(8) 0.0228(6) Uani 1 1 d . . .
C12 C 0.8078(3) 0.4946(3) 0.88762(8) 0.0233(6) Uani 1 1 d . . .
C13 C 0.9614(3) 0.4946(3) 0.90724(8) 0.0304(7) Uani 1 1 d . . .
H13A H 0.9528 0.4218 0.9267 0.046 Uiso 1 1 calc R . .
H13B H 1.0013 0.5841 0.9200 0.046 Uiso 1 1 calc R . .
H13C H 1.0298 0.4778 0.8876 0.046 Uiso 1 1 calc R . .
C14 C 0.8951(3) 0.6994(3) 0.84246(8) 0.0250(6) Uani 1 1 d . . .
C15 C 1.1501(3) 0.8178(3) 0.84302(9) 0.0319(7) Uani 1 1 d . . .
H15A H 1.1234 0.9085 0.8470 0.038 Uiso 1 1 calc R . .
H15B H 1.1590 0.8038 0.8148 0.038 Uiso 1 1 calc R . .
C16 C 1.2952(3) 0.8115(3) 0.86548(9) 0.0366(7) Uani 1 1 d . . .
H16A H 1.2835 0.8220 0.8934 0.055 Uiso 1 1 calc R . .
H16B H 1.3752 0.8859 0.8572 0.055 Uiso 1 1 calc R . .
H16C H 1.3219 0.7224 0.8605 0.055 Uiso 1 1 calc R . .
C17 C 0.3719(3) 0.0277(3) 0.96121(8) 0.0310(7) Uani 1 1 d . . .
H17A H 0.4799 0.0427 0.9686 0.047 Uiso 1 1 calc R . .
H17B H 0.3359 -0.0672 0.9516 0.047 Uiso 1 1 calc R . .
H17C H 0.3174 0.0431 0.9840 0.047 Uiso 1 1 calc R . .
C18 C 0.0614(3) 0.0340(3) 0.91969(8) 0.0271(6) Uani 1 1 d . . .
C19 C -0.0597(4) -0.1461(3) 0.95961(10) 0.0425(8) Uani 1 1 d . . .
H19A H -0.1089 -0.2071 0.9377 0.051 Uiso 1 1 calc R . .
H19B H -0.1308 -0.0899 0.9679 0.051 Uiso 1 1 calc R . .
C20 C -0.0151(4) -0.2301(3) 0.99303(10) 0.0530(10) Uani 1 1 d . . .
H20A H 0.0527 -0.2873 0.9842 0.079 Uiso 1 1 calc R . .
H20B H -0.1054 -0.2894 1.0025 0.079 Uiso 1 1 calc R . .
H20C H 0.0363 -0.1684 1.0142 0.079 Uiso 1 1 calc R . .
C21 C -0.1723(3) 0.3923(3) 0.77129(8) 0.0266(6) Uani 1 1 d . . .
H21A H -0.1853 0.3950 0.7997 0.032 Uiso 1 1 calc R . .
H21B H -0.1719 0.2964 0.7633 0.032 Uiso 1 1 calc R . .
C22 C -0.2971(3) 0.4450(3) 0.74862(8) 0.0278(6) Uani 1 1 d . . .
H22A H -0.2902 0.5428 0.7559 0.033 Uiso 1 1 calc R . .
H22B H -0.3953 0.3926 0.7565 0.033 Uiso 1 1 calc R . .
C23 C -0.2939(3) 0.4339(3) 0.70442(8) 0.0288(6) Uani 1 1 d . . .
H23A H -0.1919 0.4763 0.6966 0.035 Uiso 1 1 calc R . .
H23B H -0.3148 0.3353 0.6966 0.035 Uiso 1 1 calc R . .
C24 C -0.4081(3) 0.5038(3) 0.68308(8) 0.0278(6) Uani 1 1 d . . .
H24A H -0.3801 0.6039 0.6889 0.033 Uiso 1 1 calc R . .
H24B H -0.5080 0.4689 0.6934 0.033 Uiso 1 1 calc R . .
C25 C -0.4214(3) 0.4820(3) 0.63901(8) 0.0320(7) Uani 1 1 d . . .
H25A H -0.4514 0.3820 0.6331 0.038 Uiso 1 1 calc R . .
H25B H -0.3213 0.5155 0.6287 0.038 Uiso 1 1 calc R . .
C26 C -0.5343(3) 0.5549(3) 0.61808(8) 0.0287(6) Uani 1 1 d . . .
H26A H -0.4989 0.6555 0.6220 0.034 Uiso 1 1 calc R . .
H26B H -0.6318 0.5281 0.6302 0.034 Uiso 1 1 calc R . .
C27 C -0.5601(3) 0.5243(3) 0.57448(8) 0.0310(7) Uani 1 1 d . . .
H27A H -0.4625 0.5501 0.5623 0.037 Uiso 1 1 calc R . .
H27B H -0.5969 0.4238 0.5705 0.037 Uiso 1 1 calc R . .
C28 C -0.6721(3) 0.5993(3) 0.55381(8) 0.0299(7) Uani 1 1 d . . .
H28A H -0.6320 0.6998 0.5564 0.036 Uiso 1 1 calc R . .
H28B H -0.7675 0.5783 0.5671 0.036 Uiso 1 1 calc R . .
C29 C -0.7058(3) 0.5621(3) 0.51066(8) 0.0301(7) Uani 1 1 d . . .
H29A H -0.6100 0.5807 0.4975 0.036 Uiso 1 1 calc R . .
H29B H -0.7485 0.4621 0.5081 0.036 Uiso 1 1 calc R . .
C30 C -0.8143(3) 0.6397(3) 0.48973(8) 0.0299(7) Uani 1 1 d . . .
H30A H -0.7700 0.7395 0.4914 0.036 Uiso 1 1 calc R . .
H30B H -0.9089 0.6238 0.5034 0.036 Uiso 1 1 calc R . .
C31 C -0.8516(3) 0.5982(3) 0.44706(8) 0.0290(6) Uani 1 1 d . . .
H31A H -0.7564 0.6110 0.4337 0.035 Uiso 1 1 calc R . .
H31B H -0.8985 0.4989 0.4456 0.035 Uiso 1 1 calc R . .
C32 C -0.9563(3) 0.6776(3) 0.42511(8) 0.0291(6) Uani 1 1 d . . .
H32A H -1.0511 0.6661 0.4386 0.035 Uiso 1 1 calc R . .
H32B H -0.9087 0.7768 0.4261 0.035 Uiso 1 1 calc R . .
C33 C -0.9940(3) 0.6325(3) 0.38263(8) 0.0286(6) Uani 1 1 d . . .
H33A H -1.0456 0.5343 0.3817 0.034 Uiso 1 1 calc R . .
H33B H -0.8990 0.6402 0.3694 0.034 Uiso 1 1 calc R . .
C34 C -1.0937(3) 0.7161(3) 0.36015(8) 0.0296(6) Uani 1 1 d . . .
H34A H -1.0420 0.8143 0.3609 0.036 Uiso 1 1 calc R . .
H34B H -1.1886 0.7089 0.3734 0.036 Uiso 1 1 calc R . .
C35 C -1.1317(4) 0.6696(3) 0.31766(8) 0.0317(7) Uani 1 1 d . . .
H35A H -1.0368 0.6729 0.3047 0.038 Uiso 1 1 calc R . .
H35B H -1.1874 0.5727 0.3170 0.038 Uiso 1 1 calc R . .
C36 C -1.2256(4) 0.7569(3) 0.29478(9) 0.0417(8) Uani 1 1 d . . .
H36A H -1.3190 0.7558 0.3077 0.063 Uiso 1 1 calc R . .
H36B H -1.2499 0.7192 0.2682 0.063 Uiso 1 1 calc R . .
H36C H -1.1683 0.8519 0.2937 0.063 Uiso 1 1 calc R . .
C37 C 0.3179(3) 0.7529(3) 0.72780(8) 0.0271(6) Uani 1 1 d . . .
H37A H 0.3865 0.7051 0.7145 0.033 Uiso 1 1 calc R . .
H37B H 0.3752 0.8066 0.7502 0.033 Uiso 1 1 calc R . .
C38 C 0.2547(3) 0.8470(3) 0.69992(8) 0.0276(6) Uani 1 1 d . . .
H38A H 0.3391 0.9176 0.6911 0.033 Uiso 1 1 calc R . .
H38B H 0.1888 0.8953 0.7141 0.033 Uiso 1 1 calc R . .
C39 C 0.1649(3) 0.7743(3) 0.66419(8) 0.0262(6) Uani 1 1 d . . .
H39A H 0.2311 0.7282 0.6494 0.031 Uiso 1 1 calc R . .
H39B H 0.0814 0.7024 0.6728 0.031 Uiso 1 1 calc R . .
C40 C 0.1004(3) 0.8731(3) 0.63744(8) 0.0259(6) Uani 1 1 d . . .
H40A H 0.1847 0.9432 0.6283 0.031 Uiso 1 1 calc R . .
H40B H 0.0377 0.9216 0.6527 0.031 Uiso 1 1 calc R . .
C41 C 0.0055(3) 0.8043(3) 0.60203(8) 0.0283(6) Uani 1 1 d . . .
H41A H -0.0785 0.7337 0.6110 0.034 Uiso 1 1 calc R . .
H41B H 0.0683 0.7567 0.5865 0.034 Uiso 1 1 calc R . .
C42 C -0.0590(3) 0.9053(3) 0.57587(8) 0.0265(6) Uani 1 1 d . . .
H42A H -0.1208 0.9535 0.5915 0.032 Uiso 1 1 calc R . .
H42B H 0.0252 0.9754 0.5668 0.032 Uiso 1 1 calc R . .
C43 C -0.1553(3) 0.8378(3) 0.54052(8) 0.0302(7) Uani 1 1 d . . .
H43A H -0.2404 0.7685 0.5495 0.036 Uiso 1 1 calc R . .
H43B H -0.0940 0.7889 0.5249 0.036 Uiso 1 1 calc R . .
C44 C -0.2175(3) 0.9403(3) 0.51455(8) 0.0268(6) Uani 1 1 d . . .
H44A H -0.2780 0.9896 0.5303 0.032 Uiso 1 1 calc R . .
H44B H -0.1321 1.0094 0.5055 0.032 Uiso 1 1 calc R . .
C45 C -0.3147(3) 0.8751(3) 0.47915(8) 0.0307(7) Uani 1 1 d . . .
H45A H -0.4006 0.8065 0.4881 0.037 Uiso 1 1 calc R . .
H45B H -0.2545 0.8254 0.4634 0.037 Uiso 1 1 calc R . .
C46 C -0.3752(3) 0.9787(3) 0.45333(8) 0.0275(6) Uani 1 1 d . . .
H46A H -0.4342 1.0290 0.4692 0.033 Uiso 1 1 calc R . .
H46B H -0.2890 1.0468 0.4443 0.033 Uiso 1 1 calc R . .
C47 C -0.4740(3) 0.9152(3) 0.41789(8) 0.0309(7) Uani 1 1 d . . .
H47A H -0.4158 0.8637 0.4021 0.037 Uiso 1 1 calc R . .
H47B H -0.5615 0.8485 0.4269 0.037 Uiso 1 1 calc R . .
C48 C -0.5309(3) 1.0210(3) 0.39215(8) 0.0278(6) Uani 1 1 d . . .
H48A H -0.4431 1.0869 0.3830 0.033 Uiso 1 1 calc R . .
H48B H -0.5875 1.0735 0.4081 0.033 Uiso 1 1 calc R . .
C49 C -0.6318(3) 0.9595(3) 0.35684(8) 0.0313(7) Uani 1 1 d . . .
H49A H -0.7199 0.8940 0.3659 0.038 Uiso 1 1 calc R . .
H49B H -0.5754 0.9071 0.3408 0.038 Uiso 1 1 calc R . .
C50 C -0.6873(3) 1.0673(3) 0.33142(8) 0.0291(6) Uani 1 1 d . . .
H50A H -0.7410 1.1214 0.3477 0.035 Uiso 1 1 calc R . .
H50B H -0.5990 1.1315 0.3219 0.035 Uiso 1 1 calc R . .
C51 C -0.7915(4) 1.0076(3) 0.29655(8) 0.0367(7) Uani 1 1 d . . .
H51A H -0.8801 0.9433 0.3059 0.044 Uiso 1 1 calc R . .
H51B H -0.7379 0.9544 0.2799 0.044 Uiso 1 1 calc R . .
C52 C -0.8455(4) 1.1193(4) 0.27197(9) 0.0456(9) Uani 1 1 d . . .
H52A H -0.8973 1.1733 0.2884 0.068 Uiso 1 1 calc R . .
H52B H -0.9150 1.0759 0.2505 0.068 Uiso 1 1 calc R . .
H52C H -0.7587 1.1802 0.2614 0.068 Uiso 1 1 calc R . .
C53 C 0.3375(3) 0.4569(3) 0.94781(8) 0.0274(6) Uani 1 1 d . . .
H53 H 0.2708 0.3700 0.9442 0.033 Uiso 1 1 calc R . .
C54 C 0.3148(3) 0.5408(3) 0.97805(9) 0.0329(7) Uani 1 1 d . . .
H54 H 0.2354 0.5114 0.9948 0.040 Uiso 1 1 calc R . .
C55 C 0.4102(3) 0.6690(3) 0.98362(9) 0.0356(7) Uani 1 1 d . . .
H55 H 0.3991 0.7284 1.0045 0.043 Uiso 1 1 calc R . .
C56 C 0.5215(3) 0.7071(3) 0.95793(9) 0.0328(7) Uani 1 1 d . . .
H56 H 0.5874 0.7948 0.9605 0.039 Uiso 1 1 calc R . .
C57 C 0.5366(3) 0.6171(3) 0.92849(8) 0.0259(6) Uani 1 1 d . . .
H57 H 0.6136 0.6458 0.9110 0.031 Uiso 1 1 calc R . .
C58 C 0.6477(3) 0.1424(3) 0.85989(9) 0.0303(7) Uani 1 1 d . . .
H58 H 0.6965 0.1627 0.8851 0.036 Uiso 1 1 calc R . .
C59 C 0.6883(3) 0.0414(3) 0.83752(9) 0.0339(7) Uani 1 1 d . . .
H59 H 0.7635 -0.0058 0.8473 0.041 Uiso 1 1 calc R . .
C60 C 0.6179(4) 0.0100(3) 0.80082(9) 0.0363(7) Uani 1 1 d . . .
H60 H 0.6431 -0.0594 0.7850 0.044 Uiso 1 1 calc R . .
C61 C 0.5098(4) 0.0824(3) 0.78775(9) 0.0344(7) Uani 1 1 d . . .
H61 H 0.4599 0.0640 0.7626 0.041 Uiso 1 1 calc R . .
C62 C 0.4756(3) 0.1819(3) 0.81196(8) 0.0277(6) Uani 1 1 d . . .
H62 H 0.4009 0.2306 0.8028 0.033 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.120000
-1 0 0 0.110000
0 1 0 0.040000
0 -1 0 0.050000
0 0 1 0.010000
0 0 -1 0.020000
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
N2 Fe1 N1 85.61(9) . . ?
N2 Fe1 O1 178.47(9) . . ?
N1 Fe1 O1 93.17(8) . . ?
N2 Fe1 O2 92.42(8) . . ?
N1 Fe1 O2 178.03(9) . . ?
O1 Fe1 O2 88.80(7) . . ?
N2 Fe1 N4 92.09(9) . . ?
N1 Fe1 N4 91.75(9) . . ?
O1 Fe1 N4 87.02(8) . . ?
O2 Fe1 N4 88.25(8) . . ?
N2 Fe1 N3 91.92(9) . . ?
N1 Fe1 N3 91.49(9) . . ?
O1 Fe1 N3 89.04(8) . . ?
O2 Fe1 N3 88.64(8) . . ?
N4 Fe1 N3 175.03(9) . . ?
C1 O1 Fe1 128.74(16) . . ?
C12 O2 Fe1 129.20(17) . . ?
C14 O4 C15 116.1(2) . . ?
C18 O6 C19 116.7(2) . . ?
C6 O7 C21 119.2(2) . . ?
C7 O8 C37 117.5(2) . . ?
C3 N1 C4 121.6(2) . . ?
C3 N1 Fe1 125.76(18) . . ?
C4 N1 Fe1 112.61(16) . . ?
C10 N2 C9 121.5(2) . . ?
C10 N2 Fe1 126.02(18) . . ?
C9 N2 Fe1 112.44(16) . . ?
C57 N3 C53 115.9(2) . . ?
C57 N3 Fe1 121.84(19) . . ?
C53 N3 Fe1 122.06(18) . . ?
C58 N4 C62 116.8(2) . . ?
C58 N4 Fe1 119.49(19) . . ?
C62 N4 Fe1 123.69(19) . . ?
O1 C1 C2 123.1(2) . . ?
O1 C1 C17 112.6(2) . . ?
C2 C1 C17 124.3(2) . . ?
C1 C2 C3 123.4(2) . . ?
C1 C2 C18 124.2(2) . . ?
C3 C2 C18 112.3(2) . . ?
N1 C3 C2 125.7(2) . . ?
N1 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C9 C4 C5 120.2(2) . . ?
C9 C4 N1 113.9(2) . . ?
C5 C4 N1 126.0(2) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
O7 C6 C5 125.7(2) . . ?
O7 C6 C7 114.0(2) . . ?
C5 C6 C7 120.3(2) . . ?
O8 C7 C8 124.9(2) . . ?
O8 C7 C6 115.2(2) . . ?
C8 C7 C6 120.0(2) . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.5(2) . . ?
C4 C9 N2 115.5(2) . . ?
C8 C9 N2 125.0(2) . . ?
N2 C10 C11 126.6(2) . . ?
N2 C10 H10 116.7 . . ?
C11 C10 H10 116.7 . . ?
C10 C11 C12 122.6(2) . . ?
C10 C11 C14 111.6(2) . . ?
C12 C11 C14 125.7(2) . . ?
O2 C12 C11 122.9(2) . . ?
O2 C12 C13 113.4(2) . . ?
C11 C12 C13 123.7(2) . . ?
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 . . ?
O3 C14 O4 121.1(2) . . ?
O3 C14 C11 123.6(3) . . ?
O4 C14 C11 115.4(2) . . ?
O4 C15 C16 106.4(2) . . ?
O4 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
O4 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C17 H17A 109.5 . . ?
C1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 O6 120.2(3) . . ?
O5 C18 C2 125.0(3) . . ?
O6 C18 C2 114.8(2) . . ?
O6 C19 C20 106.8(3) . . ?
O6 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O6 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 C22 105.3(2) . . ?
O7 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O7 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C23 114.5(2) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 112.5(2) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 114.5(2) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 113.7(2) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 114.6(2) . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 114.1(2) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 114.3(2) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C30 C29 C28 114.4(2) . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
C28 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 114.0(2) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 115.0(2) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C33 C32 C31 114.0(2) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 114.0(2) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 C35 113.6(2) . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
C35 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 113.6(2) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O8 C37 C38 107.3(2) . . ?
O8 C37 H37A 110.3 . . ?
C38 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
C38 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 C39 114.5(2) . . ?
C37 C38 H38A 108.6 . . ?
C39 C38 H38A 108.6 . . ?
C37 C38 H38B 108.6 . . ?
C39 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C38 112.5(2) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 C41 114.3(2) . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C40 C41 C42 113.3(2) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 113.9(2) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 C44 113.2(2) . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43B 108.9 . . ?
C44 C43 H43B 108.9 . . ?
H43A C43 H43B 107.8 . . ?
C45 C44 C43 114.1(2) . . ?
C45 C44 H44A 108.7 . . ?
C43 C44 H44A 108.7 . . ?
C45 C44 H44B 108.7 . . ?
C43 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C44 C45 C46 113.5(2) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C47 C46 C45 114.3(2) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 113.4(2) . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 114.3(2) . . ?
C47 C48 H48A 108.7 . . ?
C49 C48 H48A 108.7 . . ?
C47 C48 H48B 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 113.4(2) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C51 C50 C49 114.2(2) . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 C52 112.5(3) . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51B 109.1 . . ?
C52 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 124.0(3) . . ?
N3 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C55 118.9(3) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 117.9(3) . . ?
C56 C55 H55 121.1 . . ?
C54 C55 H55 121.1 . . ?
C55 C56 C57 119.6(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
N3 C57 C56 123.7(3) . . ?
N3 C57 H57 118.1 . . ?
C56 C57 H57 118.1 . . ?
N4 C58 C59 123.3(3) . . ?
N4 C58 H58 118.3 . . ?
C59 C58 H58 118.3 . . ?
C60 C59 C58 119.2(3) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C61 C60 C59 118.4(3) . . ?
C61 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
C60 C61 C62 118.9(3) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
N4 C62 C61 123.5(3) . . ?
N4 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
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 N2 1.897(2) . ?
Fe1 N1 1.906(2) . ?
Fe1 O1 1.9346(17) . ?
Fe1 O2 1.9477(18) . ?
Fe1 N4 2.014(2) . ?
Fe1 N3 2.020(2) . ?
O1 C1 1.276(3) . ?
O2 C12 1.273(3) . ?
O3 C14 1.222(3) . ?
O4 C14 1.343(3) . ?
O4 C15 1.453(3) . ?
O5 C18 1.212(3) . ?
O6 C18 1.353(3) . ?
O6 C19 1.443(3) . ?
O7 C6 1.363(3) . ?
O7 C21 1.430(3) . ?
O8 C7 1.369(3) . ?
O8 C37 1.431(3) . ?
N1 C3 1.308(3) . ?
N1 C4 1.431(3) . ?
N2 C10 1.305(3) . ?
N2 C9 1.420(3) . ?
N3 C57 1.346(3) . ?
N3 C53 1.348(3) . ?
N4 C58 1.345(3) . ?
N4 C62 1.344(3) . ?
C1 C2 1.420(4) . ?
C1 C17 1.507(4) . ?
C2 C3 1.433(3) . ?
C2 C18 1.467(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.394(4) . ?
C4 C5 1.410(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(4) . ?
C7 C8 1.377(4) . ?
C8 C9 1.406(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.424(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.425(4) . ?
C11 C14 1.475(4) . ?
C12 C13 1.513(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.499(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.503(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.517(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.520(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.518(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.521(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.526(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.522(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.507(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.525(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.523(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.528(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.523(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.522(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.521(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.527(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.520(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.535(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.381(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.380(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.384(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.385(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ?
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
N2 Fe1 O1 C1 -35(4) . . . . ?
N1 Fe1 O1 C1 2.4(2) . . . . ?
O2 Fe1 O1 C1 -177.5(2) . . . . ?
N4 Fe1 O1 C1 -89.1(2) . . . . ?
N3 Fe1 O1 C1 93.9(2) . . . . ?
N2 Fe1 O2 C12 -1.6(2) . . . . ?
N1 Fe1 O2 C12 0(3) . . . . ?
O1 Fe1 O2 C12 177.4(2) . . . . ?
N4 Fe1 O2 C12 90.4(2) . . . . ?
N3 Fe1 O2 C12 -93.5(2) . . . . ?
N2 Fe1 N1 C3 179.4(2) . . . . ?
O1 Fe1 N1 C3 0.3(2) . . . . ?
O2 Fe1 N1 C3 177(100) . . . . ?
N4 Fe1 N1 C3 87.4(2) . . . . ?
N3 Fe1 N1 C3 -88.8(2) . . . . ?
N2 Fe1 N1 C4 -0.47(17) . . . . ?
O1 Fe1 N1 C4 -179.54(17) . . . . ?
O2 Fe1 N1 C4 -3(3) . . . . ?
N4 Fe1 N1 C4 -92.43(17) . . . . ?
N3 Fe1 N1 C4 91.35(17) . . . . ?
N1 Fe1 N2 C10 176.9(2) . . . . ?
O1 Fe1 N2 C10 -146(3) . . . . ?
O2 Fe1 N2 C10 -3.2(2) . . . . ?
N4 Fe1 N2 C10 -91.5(2) . . . . ?
N3 Fe1 N2 C10 85.5(2) . . . . ?
N1 Fe1 N2 C9 -0.34(17) . . . . ?
O1 Fe1 N2 C9 37(4) . . . . ?
O2 Fe1 N2 C9 179.59(17) . . . . ?
N4 Fe1 N2 C9 91.25(18) . . . . ?
N3 Fe1 N2 C9 -91.69(17) . . . . ?
N2 Fe1 N3 C57 -48.7(2) . . . . ?
N1 Fe1 N3 C57 -134.3(2) . . . . ?
O1 Fe1 N3 C57 132.5(2) . . . . ?
O2 Fe1 N3 C57 43.7(2) . . . . ?
N4 Fe1 N3 C57 95.0(11) . . . . ?
N2 Fe1 N3 C53 136.5(2) . . . . ?
N1 Fe1 N3 C53 50.9(2) . . . . ?
O1 Fe1 N3 C53 -42.3(2) . . . . ?
O2 Fe1 N3 C53 -131.1(2) . . . . ?
N4 Fe1 N3 C53 -79.8(11) . . . . ?
N2 Fe1 N4 C58 129.8(2) . . . . ?
N1 Fe1 N4 C58 -144.5(2) . . . . ?
O1 Fe1 N4 C58 -51.4(2) . . . . ?
O2 Fe1 N4 C58 37.5(2) . . . . ?
N3 Fe1 N4 C58 -13.8(12) . . . . ?
N2 Fe1 N4 C62 -51.5(2) . . . . ?
N1 Fe1 N4 C62 34.2(2) . . . . ?
O1 Fe1 N4 C62 127.3(2) . . . . ?
O2 Fe1 N4 C62 -143.8(2) . . . . ?
N3 Fe1 N4 C62 164.8(10) . . . . ?
Fe1 O1 C1 C2 -4.9(4) . . . . ?
Fe1 O1 C1 C17 176.30(17) . . . . ?
O1 C1 C2 C3 4.4(4) . . . . ?
C17 C1 C2 C3 -176.9(3) . . . . ?
O1 C1 C2 C18 -173.8(2) . . . . ?
C17 C1 C2 C18 4.9(4) . . . . ?
C4 N1 C3 C2 179.3(2) . . . . ?
Fe1 N1 C3 C2 -0.6(4) . . . . ?
C1 C2 C3 N1 -1.6(4) . . . . ?
C18 C2 C3 N1 176.8(2) . . . . ?
C3 N1 C4 C9 -178.6(2) . . . . ?
Fe1 N1 C4 C9 1.2(3) . . . . ?
C3 N1 C4 C5 -0.5(4) . . . . ?
Fe1 N1 C4 C5 179.4(2) . . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
N1 C4 C5 C6 -179.7(2) . . . . ?
C21 O7 C6 C5 0.2(4) . . . . ?
C21 O7 C6 C7 -179.7(2) . . . . ?
C4 C5 C6 O7 -177.5(2) . . . . ?
C4 C5 C6 C7 2.3(4) . . . . ?
C37 O8 C7 C8 1.3(4) . . . . ?
C37 O8 C7 C6 -179.8(2) . . . . ?
O7 C6 C7 O8 0.6(3) . . . . ?
C5 C6 C7 O8 -179.2(2) . . . . ?
O7 C6 C7 C8 179.6(2) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
O8 C7 C8 C9 176.3(2) . . . . ?
C6 C7 C8 C9 -2.6(4) . . . . ?
C5 C4 C9 C8 -1.2(4) . . . . ?
N1 C4 C9 C8 177.1(2) . . . . ?
C5 C4 C9 N2 -179.8(2) . . . . ?
N1 C4 C9 N2 -1.5(3) . . . . ?
C7 C8 C9 C4 3.3(4) . . . . ?
C7 C8 C9 N2 -178.2(2) . . . . ?
C10 N2 C9 C4 -176.2(2) . . . . ?
Fe1 N2 C9 C4 1.1(3) . . . . ?
C10 N2 C9 C8 5.2(4) . . . . ?
Fe1 N2 C9 C8 -177.5(2) . . . . ?
C9 N2 C10 C11 -178.2(2) . . . . ?
Fe1 N2 C10 C11 4.9(4) . . . . ?
N2 C10 C11 C12 -1.2(4) . . . . ?
N2 C10 C11 C14 179.8(3) . . . . ?
Fe1 O2 C12 C11 5.0(4) . . . . ?
Fe1 O2 C12 C13 -175.32(17) . . . . ?
C10 C11 C12 O2 -4.0(4) . . . . ?
C14 C11 C12 O2 174.9(2) . . . . ?
C10 C11 C12 C13 176.5(3) . . . . ?
C14 C11 C12 C13 -4.7(4) . . . . ?
C15 O4 C14 O3 -1.7(4) . . . . ?
C15 O4 C14 C11 178.9(2) . . . . ?
C10 C11 C14 O3 4.1(4) . . . . ?
C12 C11 C14 O3 -174.9(3) . . . . ?
C10 C11 C14 O4 -176.5(2) . . . . ?
C12 C11 C14 O4 4.6(4) . . . . ?
C14 O4 C15 C16 177.5(2) . . . . ?
C19 O6 C18 O5 -1.5(4) . . . . ?
C19 O6 C18 C2 177.5(2) . . . . ?
C1 C2 C18 O5 174.4(3) . . . . ?
C3 C2 C18 O5 -4.0(4) . . . . ?
C1 C2 C18 O6 -4.5(4) . . . . ?
C3 C2 C18 O6 177.1(2) . . . . ?
C18 O6 C19 C20 -175.4(3) . . . . ?
C6 O7 C21 C22 169.2(2) . . . . ?
O7 C21 C22 C23 65.1(3) . . . . ?
C21 C22 C23 C24 -172.8(2) . . . . ?
C22 C23 C24 C25 -173.6(2) . . . . ?
C23 C24 C25 C26 -179.0(2) . . . . ?
C24 C25 C26 C27 -174.7(2) . . . . ?
C25 C26 C27 C28 -179.3(2) . . . . ?
C26 C27 C28 C29 -176.3(2) . . . . ?
C27 C28 C29 C30 -178.4(2) . . . . ?
C28 C29 C30 C31 -178.0(2) . . . . ?
C29 C30 C31 C32 -178.2(2) . . . . ?
C30 C31 C32 C33 -179.0(2) . . . . ?
C31 C32 C33 C34 -177.6(2) . . . . ?
C32 C33 C34 C35 -179.7(2) . . . . ?
C33 C34 C35 C36 -177.5(3) . . . . ?
C7 O8 C37 C38 -170.6(2) . . . . ?
O8 C37 C38 C39 -60.2(3) . . . . ?
C37 C38 C39 C40 178.6(2) . . . . ?
C38 C39 C40 C41 -178.1(2) . . . . ?
C39 C40 C41 C42 179.5(2) . . . . ?
C40 C41 C42 C43 -179.5(2) . . . . ?
C41 C42 C43 C44 -179.4(2) . . . . ?
C42 C43 C44 C45 -179.7(3) . . . . ?
C43 C44 C45 C46 -179.6(2) . . . . ?
C44 C45 C46 C47 -179.5(3) . . . . ?
C45 C46 C47 C48 -179.0(2) . . . . ?
C46 C47 C48 C49 -179.2(3) . . . . ?
C47 C48 C49 C50 -179.9(2) . . . . ?
C48 C49 C50 C51 -178.5(3) . . . . ?
C49 C50 C51 C52 179.6(3) . . . . ?
C57 N3 C53 C54 -2.4(4) . . . . ?
Fe1 N3 C53 C54 172.7(2) . . . . ?
N3 C53 C54 C55 0.6(4) . . . . ?
C53 C54 C55 C56 1.3(4) . . . . ?
C54 C55 C56 C57 -1.4(4) . . . . ?
C53 N3 C57 C56 2.3(4) . . . . ?
Fe1 N3 C57 C56 -172.8(2) . . . . ?
C55 C56 C57 N3 -0.4(4) . . . . ?
C62 N4 C58 C59 0.1(4) . . . . ?
Fe1 N4 C58 C59 178.8(2) . . . . ?
N4 C58 C59 C60 -0.3(4) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C58 N4 C62 C61 -0.1(4) . . . . ?
Fe1 N4 C62 C61 -178.8(2) . . . . ?
C60 C61 C62 N4 0.4(4) . . . . ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 1.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181956
