#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:17:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179103 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/65/4306599.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_4306599
loop_
_publ_author_name
'Sudip Kumar Ghosh'
'Ranjan Patra'
'Sankar Prasad Rath'
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208016
INDIA
;
_publ_contact_author_email       sprath@iitk.ac.in
_publ_contact_author_fax         91-512-2597436
_publ_contact_author_name        'Sankar Prasad Rath'
_publ_contact_author_phone       91-512-2597251
_publ_section_title
;
Remarkably Bent, Ethane-Linked, Diiron(III) μ-Oxobisporphyrin: Synthesis,
Structure, Conformational Switching, and Photocatalytic Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10196
_journal_page_last               10198
_journal_paper_doi               10.1021/ic801423g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C155 H188 Fe4 N16 O2'
_chemical_formula_sum            'C155 H188 Fe4 N16 O2'
_chemical_formula_weight         2530.63
_chemical_name_common            '[Fe(OEP-CH2-CH2-OEP)]2O, 3b'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4668(8)
_cell_length_b                   15.3828(7)
_cell_length_c                   26.7700(13)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     6724.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45874
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.9181
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.083
_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     838
_refine_ls_number_reflns         12496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0746P)²+2.2945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                8310
_reflns_number_total             12496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801423g_si_003.cif
_cod_data_source_block           6nova
_cod_database_code               4306599
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.06246(3) 0.89909(3) 0.761628(17) 0.01921(14) Uani 1 1 d . . .
O1 O 0.01446(14) 0.82067(15) 0.77924(8) 0.0218(5) Uani 1 1 d . . .
N1 N -0.04722(17) 0.94657(18) 0.69064(10) 0.0209(6) Uani 1 1 d . . .
N2 N -0.16566(17) 0.83408(18) 0.72737(10) 0.0207(6) Uani 1 1 d . . .
N3 N -0.12122(18) 0.90067(19) 0.82561(11) 0.0250(7) Uani 1 1 d . . .
N4 N 0.00178(17) 1.00927(18) 0.78819(10) 0.0220(7) Uani 1 1 d . B .
C1 C 0.0144(2) 1.0000(2) 0.67959(13) 0.0229(8) Uani 1 1 d . . .
C2 C 0.0048(2) 1.0184(2) 0.62611(12) 0.0221(8) Uani 1 1 d . . .
C3 C -0.0601(2) 0.9702(2) 0.60497(13) 0.0234(8) Uani 1 1 d . . .
C4 C -0.0907(2) 0.9235(2) 0.64525(12) 0.0219(8) Uani 1 1 d . . .
C5 C -0.1527(2) 0.8622(2) 0.63911(13) 0.0246(8) Uani 1 1 d . . .
H5A H -0.1732 0.8473 0.6054 0.030 Uiso 1 1 calc R . .
C6 C -0.1881(2) 0.8205(2) 0.67640(13) 0.0229(8) Uani 1 1 d . . .
C7 C -0.2563(2) 0.7601(2) 0.66861(13) 0.0250(8) Uani 1 1 d . . .
C8 C -0.2741(2) 0.7361(2) 0.71499(13) 0.0262(8) Uani 1 1 d . . .
C9 C -0.2172(2) 0.7831(2) 0.75149(13) 0.0226(8) Uani 1 1 d . . .
C10 C -0.2166(2) 0.7814(2) 0.80342(13) 0.0235(8) Uani 1 1 d . . .
H10A H -0.2504 0.7392 0.8164 0.028 Uiso 1 1 calc R . .
C11 C -0.1717(2) 0.8351(2) 0.83802(13) 0.0242(8) Uani 1 1 d . . .
C12 C -0.1729(3) 0.8330(3) 0.89178(15) 0.0423(11) Uani 1 1 d . B .
C13 C -0.1234(4) 0.8981(4) 0.91120(16) 0.079(2) Uani 1 1 d . . .
C14 C -0.0905(3) 0.9406(3) 0.86973(14) 0.0475(12) Uani 1 1 d . B .
C15 C -0.0334(3) 1.0062(3) 0.87425(15) 0.0469(12) Uani 1 1 d . . .
H15A H -0.0236 1.0341 0.9061 0.056 Uiso 1 1 calc R B .
C16 C 0.0116(2) 1.0361(2) 0.83730(13) 0.0253(8) Uani 1 1 d . B .
C17 C 0.0828(2) 1.0915(2) 0.84728(13) 0.0242(8) Uani 1 1 d . . .
C18 C 0.1194(2) 1.0934(2) 0.80456(13) 0.0236(8) Uani 1 1 d . B .
C19 C 0.0690(2) 1.0417(2) 0.76708(12) 0.0218(8) Uani 1 1 d . . .
C20 C 0.0798(2) 1.0286(2) 0.71615(13) 0.0227(8) Uani 1 1 d . B .
C21 C 0.0484(2) 1.0863(2) 0.59921(14) 0.0293(9) Uani 1 1 d . . .
H21A H 0.0638 1.0612 0.5677 0.035 Uiso 1 1 calc R . .
H21B H 0.0994 1.1032 0.6207 0.035 Uiso 1 1 calc R . .
C22 C -0.0037(3) 1.1675(3) 0.58640(16) 0.0447(11) Uani 1 1 d . . .
H22A H 0.0273 1.2094 0.5688 0.067 Uiso 1 1 calc R . .
H22B H -0.0179 1.1937 0.6175 0.067 Uiso 1 1 calc R . .
H22C H -0.0540 1.1514 0.5647 0.067 Uiso 1 1 calc R . .
C23 C -0.0986(2) 0.9697(3) 0.55116(13) 0.0310(9) Uani 1 1 d . . .
H23A H -0.1084 0.9088 0.5400 0.037 Uiso 1 1 calc R . .
H23B H -0.0601 0.9960 0.5300 0.037 Uiso 1 1 calc R . .
C24 C -0.1799(2) 1.0197(3) 0.54314(15) 0.0417(11) Uani 1 1 d . . .
H24A H -0.2025 1.0175 0.5075 0.063 Uiso 1 1 calc R . .
H24B H -0.1704 1.0804 0.5534 0.063 Uiso 1 1 calc R . .
H24C H -0.2187 0.9932 0.5634 0.063 Uiso 1 1 calc R . .
C25 C -0.3003(2) 0.7346(2) 0.61814(14) 0.0303(9) Uani 1 1 d . . .
H25A H -0.3346 0.6829 0.6223 0.036 Uiso 1 1 calc R . .
H25B H -0.2595 0.7184 0.5957 0.036 Uiso 1 1 calc R . .
C26 C -0.3548(2) 0.8073(3) 0.59320(14) 0.0340(10) Uani 1 1 d . . .
H26A H -0.3819 0.7872 0.5605 0.051 Uiso 1 1 calc R . .
H26B H -0.3211 0.8583 0.5883 0.051 Uiso 1 1 calc R . .
H26C H -0.3962 0.8228 0.6148 0.051 Uiso 1 1 calc R . .
C27 C -0.3429(2) 0.6800(2) 0.72769(15) 0.0343(10) Uani 1 1 d . . .
H27A H -0.3246 0.6478 0.7592 0.041 Uiso 1 1 calc R . .
H27B H -0.3565 0.6368 0.7005 0.041 Uiso 1 1 calc R . .
C28 C -0.4193(3) 0.7313(3) 0.73447(17) 0.0470(12) Uani 1 1 d . . .
H28A H -0.4622 0.6914 0.7425 0.071 Uiso 1 1 calc R . .
H28B H -0.4383 0.7626 0.7033 0.071 Uiso 1 1 calc R . .
H28C H -0.4067 0.7730 0.7621 0.071 Uiso 1 1 calc R . .
C29 C -0.2158(3) 0.7672(3) 0.91999(15) 0.0426(11) Uani 1 1 d . . .
H29A H -0.2636 0.7436 0.8979 0.051 Uiso 1 1 calc R B .
H29B H -0.2359 0.7950 0.9494 0.051 Uiso 1 1 calc R . .
C30 C -0.1576(3) 0.6947(4) 0.93742(18) 0.0674(16) Uani 1 1 d . B .
H30A H -0.1859 0.6517 0.9560 0.101 Uiso 1 1 calc R . .
H30B H -0.1107 0.7183 0.9595 0.101 Uiso 1 1 calc R . .
H30C H -0.1385 0.6669 0.9081 0.101 Uiso 1 1 calc R . .
C33 C 0.1100(2) 1.1362(2) 0.89638(13) 0.0284(9) Uani 1 1 d . B .
H33A H 0.1675 1.1552 0.8968 0.034 Uiso 1 1 calc R . .
H33B H 0.1085 1.0938 0.9241 0.034 Uiso 1 1 calc R . .
C34 C 0.0583(3) 1.2142(3) 0.90629(16) 0.0451(11) Uani 1 1 d . . .
H34A H 0.0794 1.2400 0.9389 0.068 Uiso 1 1 calc R B .
H34B H 0.0014 1.1958 0.9069 0.068 Uiso 1 1 calc R . .
H34C H 0.0605 1.2573 0.8796 0.068 Uiso 1 1 calc R . .
C35 C 0.1965(2) 1.1437(2) 0.79975(14) 0.0289(9) Uani 1 1 d . . .
H35A H 0.1943 1.2001 0.8173 0.035 Uiso 1 1 calc R B .
H35B H 0.1994 1.1558 0.7637 0.035 Uiso 1 1 calc R . .
C36 C 0.2745(2) 1.0945(3) 0.82193(15) 0.0372(10) Uani 1 1 d . B .
H36A H 0.3227 1.1300 0.8181 0.056 Uiso 1 1 calc R . .
H36B H 0.2778 1.0393 0.8040 0.056 Uiso 1 1 calc R . .
H36C H 0.2724 1.0831 0.8578 0.056 Uiso 1 1 calc R . .
C37 C 0.1659(2) 1.0349(2) 0.70082(13) 0.0255(8) Uani 1 1 d . . .
H37A H 0.2062 1.0341 0.7316 0.031 Uiso 1 1 calc R B .
H37B H 0.1714 1.0913 0.6838 0.031 Uiso 1 1 calc R . .
C38 C 0.1869(2) 0.9606(2) 0.66533(13) 0.0259(8) Uani 1 1 d . B .
H38A H 0.1510 0.9654 0.6328 0.031 Uiso 1 1 calc R . .
H38B H 0.2443 0.9672 0.6586 0.031 Uiso 1 1 calc R . .
Fe51 Fe 0.08012(3) 0.73669(3) 0.763950(18) 0.02017(14) Uani 1 1 d . . .
N51 N 0.07626(17) 0.75188(18) 0.68693(10) 0.0217(7) Uani 1 1 d . . .
N52 N -0.00093(19) 0.63397(19) 0.75038(11) 0.0267(7) Uani 1 1 d . . .
N53 N 0.11979(18) 0.67313(18) 0.83144(10) 0.0234(7) Uani 1 1 d . . .
N54 N 0.19647(17) 0.79040(18) 0.76765(10) 0.0206(6) Uani 1 1 d . . .
C51 C 0.1161(2) 0.8151(2) 0.66293(13) 0.0218(8) Uani 1 1 d . B .
C52 C 0.0900(2) 0.8102(2) 0.60848(13) 0.0227(8) Uani 1 1 d . . .
C53 C 0.0322(2) 0.7464(2) 0.60145(13) 0.0254(8) Uani 1 1 d . . .
C54 C 0.0219(2) 0.7119(2) 0.65039(13) 0.0248(8) Uani 1 1 d . . .
C55 C -0.0352(2) 0.6501(2) 0.65962(14) 0.0312(9) Uani 1 1 d . . .
H55A H -0.0699 0.6296 0.6310 0.037 Uiso 1 1 calc R . .
C56 C -0.0482(2) 0.6144(2) 0.70539(13) 0.0302(9) Uani 1 1 d . . .
C57 C -0.1116(2) 0.5531(3) 0.71381(14) 0.0338(9) Uani 1 1 d . . .
C58 C -0.1031(3) 0.5361(3) 0.76410(14) 0.0348(10) Uani 1 1 d . . .
C59 C -0.0346(2) 0.5878(2) 0.78614(14) 0.0281(9) Uani 1 1 d . . .
C60 C -0.0026(2) 0.5875(2) 0.83740(13) 0.0283(9) Uani 1 1 d . . .
H60A H -0.0341 0.5590 0.8599 0.034 Uiso 1 1 calc R . .
C61 C 0.0704(2) 0.6247(2) 0.85822(13) 0.0254(8) Uani 1 1 d . . .
C62 C 0.1086(2) 0.6123(2) 0.90952(13) 0.0294(9) Uani 1 1 d . . .
C63 C 0.1840(2) 0.6504(3) 0.91233(14) 0.0359(10) Uani 1 1 d . . .
C64 C 0.1902(2) 0.6894(2) 0.86363(13) 0.0266(9) Uani 1 1 d . . .
C65 C 0.2546(2) 0.7379(2) 0.85126(13) 0.0289(9) Uani 1 1 d . . .
H65A H 0.3023 0.7390 0.8754 0.035 Uiso 1 1 calc R . .
C66 C 0.2583(2) 0.7858(2) 0.80750(12) 0.0233(8) Uani 1 1 d . . .
C67 C 0.3247(2) 0.8412(2) 0.79876(13) 0.0276(9) Uani 1 1 d . . .
C68 C 0.3021(2) 0.8853(2) 0.75511(13) 0.0246(8) Uani 1 1 d . . .
C69 C 0.2210(2) 0.8514(2) 0.73500(12) 0.0208(8) Uani 1 1 d . B .
C70 C 0.1761(2) 0.8713(2) 0.68777(13) 0.0231(8) Uani 1 1 d . . .
C71 C 0.1287(2) 0.8501(2) 0.56613(13) 0.0273(8) Uani 1 1 d . . .
H71A H 0.1312 0.9140 0.5705 0.033 Uiso 1 1 calc R . .
H71B H 0.0947 0.8373 0.5337 0.033 Uiso 1 1 calc R . .
C72 C 0.2149(2) 0.8148(3) 0.56467(15) 0.0391(10) Uani 1 1 d . . .
H72A H 0.2387 0.8418 0.5367 0.059 Uiso 1 1 calc R . .
H72B H 0.2125 0.7517 0.5599 0.059 Uiso 1 1 calc R . .
H72C H 0.2490 0.8284 0.5965 0.059 Uiso 1 1 calc R . .
C73 C -0.0120(3) 0.7118(3) 0.55288(14) 0.0363(10) Uani 1 1 d . . .
H73A H -0.0156 0.7584 0.5272 0.044 Uiso 1 1 calc R . .
H73B H -0.0686 0.6960 0.5581 0.044 Uiso 1 1 calc R . .
C74 C 0.0291(3) 0.6329(3) 0.53297(17) 0.0595(14) Uani 1 1 d . . .
H74A H -0.0029 0.6132 0.5016 0.089 Uiso 1 1 calc R . .
H74B H 0.0321 0.5861 0.5580 0.089 Uiso 1 1 calc R . .
H74C H 0.0845 0.6485 0.5265 0.089 Uiso 1 1 calc R . .
C75 C -0.1731(3) 0.5138(3) 0.67254(15) 0.0444(12) Uani 1 1 d . . .
H75A H -0.2194 0.4884 0.6877 0.053 Uiso 1 1 calc R . .
H75B H -0.1950 0.5600 0.6488 0.053 Uiso 1 1 calc R . .
C76 C -0.1337(3) 0.4450(3) 0.64459(18) 0.0534(13) Uani 1 1 d . . .
H76A H -0.1741 0.4207 0.6182 0.080 Uiso 1 1 calc R . .
H76B H -0.1128 0.3987 0.6680 0.080 Uiso 1 1 calc R . .
H76C H -0.0882 0.4703 0.6292 0.080 Uiso 1 1 calc R . .
C77 C -0.1530(3) 0.4777(3) 0.79297(15) 0.0366(10) Uani 1 1 d . . .
H77A H -0.1154 0.4410 0.8159 0.044 Uiso 1 1 calc R . .
H77B H -0.1860 0.4386 0.7690 0.044 Uiso 1 1 calc R . .
C78 C -0.2096(3) 0.5253(3) 0.82348(19) 0.0542(13) Uani 1 1 d . . .
H78A H -0.2400 0.4831 0.8413 0.081 Uiso 1 1 calc R . .
H78B H -0.2481 0.5605 0.8010 0.081 Uiso 1 1 calc R . .
H78C H -0.1774 0.5631 0.8480 0.081 Uiso 1 1 calc R . .
C79 C 0.0716(3) 0.5644(3) 0.94983(14) 0.0348(10) Uani 1 1 d . . .
H79A H 0.0121 0.5767 0.9461 0.042 Uiso 1 1 calc R . .
H79B H 0.0959 0.5867 0.9831 0.042 Uiso 1 1 calc R . .
C80 C 0.0843(3) 0.4660(3) 0.94855(17) 0.0542(13) Uani 1 1 d . . .
H80A H 0.0589 0.4388 0.9758 0.081 Uiso 1 1 calc R . .
H80B H 0.1431 0.4531 0.9530 0.081 Uiso 1 1 calc R . .
H80C H 0.0591 0.4430 0.9161 0.081 Uiso 1 1 calc R . .
C81 C 0.2485(3) 0.6578(5) 0.95758(17) 0.081(2) Uani 1 1 d . . .
H81A H 0.2358 0.6154 0.9833 0.097 Uiso 1 1 calc R . .
H81B H 0.3021 0.6415 0.9473 0.097 Uiso 1 1 calc R . .
C82 C 0.2561(4) 0.7460(5) 0.98115(19) 0.121(3) Uani 1 1 d . . .
H82A H 0.2989 0.7450 1.0102 0.182 Uiso 1 1 calc R . .
H82B H 0.2038 0.7625 0.9922 0.182 Uiso 1 1 calc R . .
H82C H 0.2707 0.7884 0.9564 0.182 Uiso 1 1 calc R . .
C83 C 0.4054(2) 0.8456(3) 0.83220(14) 0.0388(10) Uani 1 1 d . . .
H83A H 0.4485 0.8632 0.8116 0.047 Uiso 1 1 calc R . .
H83B H 0.4194 0.7868 0.8457 0.047 Uiso 1 1 calc R . .
C84 C 0.4059(3) 0.9088(3) 0.87612(17) 0.0559(14) Uani 1 1 d . . .
H84A H 0.4600 0.9085 0.8962 0.084 Uiso 1 1 calc R . .
H84B H 0.3644 0.8911 0.8973 0.084 Uiso 1 1 calc R . .
H84C H 0.3934 0.9675 0.8631 0.084 Uiso 1 1 calc R . .
C85 C 0.3593(2) 0.9418(3) 0.73017(14) 0.0301(9) Uani 1 1 d . . .
H85A H 0.4024 0.9647 0.7560 0.036 Uiso 1 1 calc R . .
H85B H 0.3286 0.9919 0.7140 0.036 Uiso 1 1 calc R . .
C86 C 0.3991(2) 0.8916(3) 0.69045(15) 0.0353(10) Uani 1 1 d . . .
H86A H 0.4357 0.9303 0.6748 0.053 Uiso 1 1 calc R . .
H86B H 0.3565 0.8694 0.6646 0.053 Uiso 1 1 calc R . .
H86C H 0.4306 0.8427 0.7065 0.053 Uiso 1 1 calc R . .
C1S C -0.0650(6) 1.1599(6) 1.0345(4) 0.047(3) Uani 0.50 1 d P A 1
H1SA H -0.0246 1.1921 1.0201 0.056 Uiso 0.50 1 calc PR A 1
C2S C -0.0649(6) 1.1629(6) 1.0843(4) 0.044(2) Uani 0.50 1 d P A 1
H2SA H -0.0242 1.1952 1.1049 0.053 Uiso 0.50 1 calc PR A 1
C3S C -0.1245(6) 1.1186(6) 1.1054(3) 0.044(2) Uani 0.50 1 d P A 1
H3SA H -0.1254 1.1205 1.1408 0.052 Uiso 0.50 1 calc PR A 1
C4S C -0.1826(5) 1.0718(5) 1.0756(3) 0.041(2) Uani 0.50 1 d P A 1
H4SA H -0.2229 1.0410 1.0910 0.049 Uiso 0.50 1 calc PR A 1
C5S C -0.1846(5) 1.0677(5) 1.0223(3) 0.041(2) Uani 0.50 1 d P A 1
C6S C -0.1214(5) 1.1116(5) 1.0028(3) 0.038(2) Uani 0.50 1 d P A 1
H6SA H -0.1170 1.1085 0.9678 0.046 Uiso 0.50 1 calc PR A 1
C7S C -0.2471(7) 1.0198(7) 0.9886(5) 0.081(4) Uani 0.50 1 d P A 1
H7SA H -0.2356 1.0254 0.9538 0.121 Uiso 0.50 1 calc PR A 1
H7SB H -0.3013 1.0439 0.9916 0.121 Uiso 0.50 1 calc PR A 1
H7SC H -0.2458 0.9583 0.9982 0.121 Uiso 0.50 1 calc PR A 1
C31 C -0.0735(5) 0.8906(5) 0.9670(3) 0.0382(19) Uani 0.55 1 d P B 2
H31A H -0.0671 0.9504 0.9805 0.046 Uiso 0.55 1 calc PR B 2
H31B H -0.1094 0.8594 0.9880 0.046 Uiso 0.55 1 calc PR B 2
C32 C 0.0133(6) 0.8461(5) 0.9768(3) 0.045(2) Uani 0.55 1 d P B 2
H32A H 0.0332 0.8481 1.0129 0.067 Uiso 0.55 1 calc PR B 2
H32B H 0.0516 0.8771 0.9580 0.067 Uiso 0.55 1 calc PR B 2
H32C H 0.0089 0.7855 0.9656 0.067 Uiso 0.55 1 calc PR B 2
C31A C -0.1283(4) 0.9493(5) 0.9627(3) 0.0167(16) Uiso 0.45 1 d P B 3
H31C H -0.1286 0.9042 0.9890 0.020 Uiso 0.45 1 calc PR B 3
H31D H -0.0756 0.9806 0.9702 0.020 Uiso 0.45 1 calc PR B 3
C32A C -0.1927(5) 1.0127(6) 0.9718(3) 0.0276(19) Uiso 0.45 1 d P B 3
H32D H -0.1816 1.0350 1.0063 0.041 Uiso 0.45 1 calc PR B 3
H32E H -0.2463 0.9840 0.9671 0.041 Uiso 0.45 1 calc PR B 3
H32F H -0.1928 1.0611 0.9479 0.041 Uiso 0.45 1 calc PR B 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
O1 Fe1 N3 100.50(11) . . ?
O1 Fe1 N4 98.61(11) . . ?
N3 Fe1 N4 88.79(11) . . ?
O1 Fe1 N2 107.82(11) . . ?
N3 Fe1 N2 85.88(11) . . ?
N4 Fe1 N2 153.56(11) . . ?
O1 Fe1 N1 108.44(11) . . ?
N3 Fe1 N1 150.97(11) . . ?
N4 Fe1 N1 84.84(11) . . ?
N2 Fe1 N1 87.36(11) . . ?
Fe51 O1 Fe1 151.15(14) . . ?
C1 N1 C4 106.3(3) . . ?
C1 N1 Fe1 126.1(2) . . ?
C4 N1 Fe1 127.3(2) . . ?
C9 N2 C6 105.9(3) . . ?
C9 N2 Fe1 125.8(2) . . ?
C6 N2 Fe1 127.4(2) . . ?
C14 N3 C11 106.8(3) . . ?
C14 N3 Fe1 123.9(3) . . ?
C11 N3 Fe1 123.5(2) . . ?
C16 N4 C19 106.2(3) . . ?
C16 N4 Fe1 124.6(2) . . ?
C19 N4 Fe1 123.3(2) . . ?
N1 C1 C20 123.5(3) . . ?
N1 C1 C2 110.0(3) . . ?
C20 C1 C2 126.4(3) . . ?
C3 C2 C1 106.5(3) . . ?
C3 C2 C21 125.2(3) . . ?
C1 C2 C21 127.7(3) . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 C23 127.9(3) . . ?
C4 C3 C23 124.9(3) . . ?
N1 C4 C5 125.0(3) . . ?
N1 C4 C3 109.9(3) . . ?
C5 C4 C3 125.1(3) . . ?
C6 C5 C4 127.3(3) . . ?
C6 C5 H5A 116.3 . . ?
C4 C5 H5A 116.3 . . ?
C5 C6 N2 124.0(3) . . ?
C5 C6 C7 125.9(3) . . ?
N2 C6 C7 110.0(3) . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 C25 127.9(3) . . ?
C6 C7 C25 124.8(3) . . ?
C7 C8 C9 106.3(3) . . ?
C7 C8 C27 128.4(3) . . ?
C9 C8 C27 125.0(3) . . ?
N2 C9 C10 123.7(3) . . ?
N2 C9 C8 110.5(3) . . ?
C10 C9 C8 125.7(3) . . ?
C11 C10 C9 126.4(3) . . ?
C11 C10 H10A 116.8 . . ?
C9 C10 H10A 116.8 . . ?
N3 C11 C10 124.4(3) . . ?
N3 C11 C12 110.2(3) . . ?
C10 C11 C12 125.4(3) . . ?
C13 C12 C11 106.4(4) . . ?
C13 C12 C29 127.5(4) . . ?
C11 C12 C29 126.0(4) . . ?
C12 C13 C14 107.8(4) . . ?
C12 C13 C31A 127.0(5) . . ?
C14 C13 C31A 120.1(5) . . ?
C12 C13 C31 120.8(5) . . ?
C14 C13 C31 123.0(5) . . ?
C31A C13 C31 46.6(4) . . ?
N3 C14 C15 125.3(4) . . ?
N3 C14 C13 108.9(4) . . ?
C15 C14 C13 125.6(4) . . ?
C14 C15 C16 127.0(4) . . ?
C14 C15 H15A 116.5 . . ?
C16 C15 H15A 116.5 . . ?
N4 C16 C15 125.3(3) . . ?
N4 C16 C17 110.4(3) . . ?
C15 C16 C17 123.9(3) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 C33 127.8(3) . . ?
C16 C17 C33 125.1(3) . . ?
C17 C18 C19 107.1(3) . . ?
C17 C18 C35 123.5(3) . . ?
C19 C18 C35 129.4(3) . . ?
N4 C19 C20 122.9(3) . . ?
N4 C19 C18 109.1(3) . . ?
C20 C19 C18 127.8(3) . . ?
C19 C20 C1 121.9(3) . . ?
C19 C20 C37 119.1(3) . . ?
C1 C20 C37 118.6(3) . . ?
C2 C21 C22 112.8(3) . . ?
C2 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
C2 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C23 C24 112.7(3) . . ?
C3 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C3 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 113.0(3) . . ?
C7 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C7 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C27 C28 113.0(3) . . ?
C8 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C8 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C30 109.6(4) . . ?
C12 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C12 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
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 . . ?
C17 C33 C34 113.9(3) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
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 . . ?
C18 C35 C36 112.6(3) . . ?
C18 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C18 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
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 . . ?
C20 C37 C38 113.9(3) . . ?
C20 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C20 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C70 C38 C37 112.1(3) . . ?
C70 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C70 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
O1 Fe51 N51 101.96(11) . . ?
O1 Fe51 N52 101.48(12) . . ?
N51 Fe51 N52 88.56(11) . . ?
O1 Fe51 N54 106.64(11) . . ?
N51 Fe51 N54 84.97(11) . . ?
N52 Fe51 N54 151.87(12) . . ?
O1 Fe51 N53 105.98(11) . . ?
N51 Fe51 N53 152.05(11) . . ?
N52 Fe51 N53 85.24(11) . . ?
N54 Fe51 N53 87.77(11) . . ?
C51 N51 C54 106.8(3) . . ?
C51 N51 Fe51 126.1(2) . . ?
C54 N51 Fe51 126.1(2) . . ?
C59 N52 C56 105.3(3) . . ?
C59 N52 Fe51 125.8(2) . . ?
C56 N52 Fe51 126.7(2) . . ?
C61 N53 C64 106.2(3) . . ?
C61 N53 Fe51 124.6(2) . . ?
C64 N53 Fe51 127.1(2) . . ?
C69 N54 C66 106.2(3) . . ?
C69 N54 Fe51 125.8(2) . . ?
C66 N54 Fe51 127.0(2) . . ?
N51 C51 C70 124.0(3) . . ?
N51 C51 C52 109.3(3) . . ?
C70 C51 C52 126.6(3) . . ?
C53 C52 C51 106.5(3) . . ?
C53 C52 C71 123.2(3) . . ?
C51 C52 C71 129.1(3) . . ?
C52 C53 C54 107.5(3) . . ?
C52 C53 C73 128.8(3) . . ?
C54 C53 C73 123.7(3) . . ?
C55 C54 N51 125.0(3) . . ?
C55 C54 C53 125.3(3) . . ?
N51 C54 C53 109.7(3) . . ?
C54 C55 C56 128.2(3) . . ?
C54 C55 H55A 115.9 . . ?
C56 C55 H55A 115.9 . . ?
N52 C56 C55 123.5(3) . . ?
N52 C56 C57 110.1(3) . . ?
C55 C56 C57 126.4(3) . . ?
C58 C57 C56 107.1(3) . . ?
C58 C57 C75 128.0(4) . . ?
C56 C57 C75 124.8(3) . . ?
C57 C58 C59 105.9(3) . . ?
C57 C58 C77 129.2(4) . . ?
C59 C58 C77 124.9(3) . . ?
N52 C59 C60 123.4(3) . . ?
N52 C59 C58 111.5(3) . . ?
C60 C59 C58 124.9(3) . . ?
C61 C60 C59 126.1(3) . . ?
C61 C60 H60A 116.9 . . ?
C59 C60 H60A 116.9 . . ?
N53 C61 C60 123.9(3) . . ?
N53 C61 C62 110.7(3) . . ?
C60 C61 C62 125.2(3) . . ?
C63 C62 C61 106.0(3) . . ?
C63 C62 C79 128.5(4) . . ?
C61 C62 C79 125.5(4) . . ?
C62 C63 C64 107.3(3) . . ?
C62 C63 C81 128.1(4) . . ?
C64 C63 C81 124.5(4) . . ?
C65 C64 N53 124.3(3) . . ?
C65 C64 C63 126.0(3) . . ?
N53 C64 C63 109.6(3) . . ?
C64 C65 C66 127.5(3) . . ?
C64 C65 H65A 116.2 . . ?
C66 C65 H65A 116.2 . . ?
N54 C66 C65 124.8(3) . . ?
N54 C66 C67 110.3(3) . . ?
C65 C66 C67 124.7(3) . . ?
C68 C67 C66 107.8(3) . . ?
C68 C67 C83 127.7(4) . . ?
C66 C67 C83 124.4(3) . . ?
C67 C68 C69 105.9(3) . . ?
C67 C68 C85 123.5(3) . . ?
C69 C68 C85 129.4(3) . . ?
N54 C69 C70 123.5(3) . . ?
N54 C69 C68 109.6(3) . . ?
C70 C69 C68 126.7(3) . . ?
C51 C70 C69 122.8(3) . . ?
C51 C70 C38 118.5(3) . . ?
C69 C70 C38 118.4(3) . . ?
C52 C71 C72 111.2(3) . . ?
C52 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C52 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C53 C73 C74 113.5(3) . . ?
C53 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
C53 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C57 110.7(4) . . ?
C76 C75 H75A 109.5 . . ?
C57 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C57 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C58 C77 C78 114.0(3) . . ?
C58 C77 H77A 108.8 . . ?
C78 C77 H77A 108.8 . . ?
C58 C77 H77B 108.8 . . ?
C78 C77 H77B 108.8 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 C79 C80 113.6(3) . . ?
C62 C79 H79A 108.8 . . ?
C80 C79 H79A 108.8 . . ?
C62 C79 H79B 108.8 . . ?
C80 C79 H79B 108.8 . . ?
H79A C79 H79B 107.7 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C63 114.8(5) . . ?
C82 C81 H81A 108.6 . . ?
C63 C81 H81A 108.6 . . ?
C82 C81 H81B 108.6 . . ?
C63 C81 H81B 108.6 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C67 C83 C84 113.8(4) . . ?
C67 C83 H83A 108.8 . . ?
C84 C83 H83A 108.8 . . ?
C67 C83 H83B 108.8 . . ?
C84 C83 H83B 108.8 . . ?
H83A C83 H83B 107.7 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C68 C85 C86 111.5(3) . . ?
C68 C85 H85A 109.3 . . ?
C86 C85 H85A 109.3 . . ?
C68 C85 H85B 109.3 . . ?
C86 C85 H85B 109.3 . . ?
H85A C85 H85B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C2S C1S C6S 123.0(10) . . ?
C2S C1S H1SA 118.5 . . ?
C6S C1S H1SA 118.5 . . ?
C1S C2S C3S 118.9(9) . . ?
C1S C2S H2SA 120.5 . . ?
C3S C2S H2SA 120.5 . . ?
C4S C3S C2S 120.3(8) . . ?
C4S C3S H3SA 119.8 . . ?
C2S C3S H3SA 119.8 . . ?
C3S C4S C5S 122.1(8) . . ?
C3S C4S H4SA 119.0 . . ?
C5S C4S H4SA 119.0 . . ?
C6S C5S C4S 115.6(8) . . ?
C6S C5S C7S 120.5(9) . . ?
C4S C5S C7S 124.0(10) . . ?
C1S C6S C5S 120.0(8) . . ?
C1S C6S H6SA 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C5S C7S H7SA 109.5 . . ?
C5S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C5S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C32 C31 C13 121.9(6) . . ?
C32 C31 H31A 106.8 . . ?
C13 C31 H31A 106.8 . . ?
C32 C31 H31B 106.8 . . ?
C13 C31 H31B 106.8 . . ?
H31A C31 H31B 106.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C32A C31A C13 125.6(6) . . ?
C32A C31A H31C 105.9 . . ?
C13 C31A H31C 105.9 . . ?
C32A C31A H31D 105.9 . . ?
C13 C31A H31D 105.9 . . ?
H31C C31A H31D 106.2 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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 1.769(2) . ?
Fe1 N3 2.073(3) . ?
Fe1 N4 2.075(3) . ?
Fe1 N2 2.080(3) . ?
Fe1 N1 2.081(3) . ?
O1 Fe51 1.766(2) . ?
N1 C1 1.367(4) . ?
N1 C4 1.375(4) . ?
N2 C9 1.376(4) . ?
N2 C6 1.383(4) . ?
N3 C14 1.369(5) . ?
N3 C11 1.374(4) . ?
N4 C16 1.367(4) . ?
N4 C19 1.398(4) . ?
C1 C20 1.428(5) . ?
C1 C2 1.448(5) . ?
C2 C3 1.363(5) . ?
C2 C21 1.503(5) . ?
C3 C4 1.439(5) . ?
C3 C23 1.497(5) . ?
C4 C5 1.384(5) . ?
C5 C6 1.378(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.451(5) . ?
C7 C8 1.363(5) . ?
C7 C25 1.501(5) . ?
C8 C9 1.457(5) . ?
C8 C27 1.497(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.383(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.442(5) . ?
C12 C13 1.352(6) . ?
C12 C29 1.494(5) . ?
C13 C14 1.453(6) . ?
C13 C31A 1.599(8) . ?
C13 C31 1.613(8) . ?
C14 C15 1.374(5) . ?
C15 C16 1.388(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.447(5) . ?
C17 C18 1.360(5) . ?
C17 C33 1.499(5) . ?
C18 C19 1.453(5) . ?
C18 C35 1.507(5) . ?
C19 C20 1.412(5) . ?
C20 C37 1.529(5) . ?
C21 C22 1.529(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.535(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.515(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.505(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 C34 1.515(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.541(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.554(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C70 1.519(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
Fe51 N51 2.068(3) . ?
Fe51 N52 2.070(3) . ?
Fe51 N54 2.077(3) . ?
Fe51 N53 2.084(3) . ?
N51 C51 1.377(4) . ?
N51 C54 1.383(4) . ?
N52 C59 1.366(5) . ?
N52 C56 1.381(4) . ?
N53 C61 1.371(5) . ?
N53 C64 1.376(4) . ?
N54 C69 1.378(4) . ?
N54 C66 1.378(4) . ?
C51 C70 1.413(5) . ?
C51 C52 1.467(5) . ?
C52 C53 1.363(5) . ?
C52 C71 1.502(5) . ?
C53 C54 1.444(5) . ?
C53 C73 1.503(5) . ?
C54 C55 1.381(5) . ?
C55 C56 1.384(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.446(5) . ?
C57 C58 1.361(5) . ?
C57 C75 1.524(5) . ?
C58 C59 1.442(5) . ?
C58 C77 1.498(5) . ?
C59 C60 1.405(5) . ?
C60 C61 1.383(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.448(5) . ?
C62 C63 1.365(5) . ?
C62 C79 1.499(5) . ?
C63 C64 1.450(5) . ?
C63 C81 1.509(6) . ?
C64 C65 1.372(5) . ?
C65 C66 1.392(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.430(5) . ?
C67 C68 1.360(5) . ?
C67 C83 1.505(5) . ?
C68 C69 1.469(5) . ?
C68 C85 1.501(5) . ?
C69 C70 1.413(5) . ?
C71 C72 1.525(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.519(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.492(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.506(6) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.529(6) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.495(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.525(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.529(5) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C1S C2S 1.333(13) . ?
C1S C6S 1.391(13) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.375(13) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.369(12) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.425(12) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.397(12) . ?
C5S C7S 1.474(12) . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C31 C32 1.576(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31A C32A 1.484(11) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
