#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314934.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_4314934
loop_
_publ_author_name
'Graham T. Sazama'
'Theodore A. Betley'
_publ_contact_author_address
;Department of Chemistry and Chemical Biology
Harvard University
Mallinckrodt 306E
12 Oxford Street
Cambridge, MA 02139
;
_publ_contact_author_email       betley@chemistry.harvard.edu
_publ_contact_author_name        'Theodore A. Betley'
_publ_contact_author_phone       617-496-9944
_publ_section_title
;
 Ligand-Centered Redox Activity: Redox Properties of 3d Transition Metal
 Ions Ligated by the Weak-Field Tris(pyrrolyl)ethane Trianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2512
_journal_page_last               2524
_journal_paper_doi               10.1021/ic100028y
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C62 H83 Fe Li N4 O4'
_chemical_formula_weight         1011.11
_chemical_name_common            '[(tpe)Fe(py)][Li(thf)2(Et2O)2]'
_chemical_properties_physical
'air-sensitive, moisture-sensitive, oxygen-sensitive, paramagnetic'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.561(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4776(12)
_cell_length_b                   15.5448(10)
_cell_length_c                   38.314(2)
_cell_measurement_reflns_used    5033
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.4740
_cell_measurement_theta_min      2.5091
_cell_volume                     11322.9(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            49291
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9425
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4352
_exptl_crystal_recrystallization_method 'diethyl ether and tetrahydrofuran'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         12980
_refine_ls_number_restraints     559
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+3.1103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                7084
_reflns_number_total             12980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100028y_si_002_1.cif
_cod_data_source_block           gts002
_cod_original_cell_volume        11322.8(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4314934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.05293(2) 0.12182(3) 0.103033(10) 0.03355(13) Uani 1 1 d . . .
N1 N 0.14932(11) 0.16235(16) 0.12808(6) 0.0367(6) Uani 1 1 d . . .
N2 N 0.03387(12) 0.06110(15) 0.14594(6) 0.0373(6) Uani 1 1 d . . .
N3 N 0.00227(12) 0.23094(16) 0.11179(6) 0.0410(6) Uani 1 1 d . . .
N4 N 0.05642(12) 0.09410(17) 0.05066(6) 0.0436(6) Uani 1 1 d . . .
C1 C 0.07835(15) 0.20522(19) 0.17289(8) 0.0407(7) Uani 1 1 d . . .
C2 C 0.09167(18) 0.2470(2) 0.20983(8) 0.0555(9) Uani 1 1 d . . .
H2A H 0.0475 0.2496 0.2181 0.083 Uiso 1 1 calc R . .
H2B H 0.1099 0.3053 0.2084 0.083 Uiso 1 1 calc R . .
H2C H 0.1261 0.2128 0.2267 0.083 Uiso 1 1 calc R . .
C10 C 0.14805(15) 0.20065(19) 0.16039(7) 0.0376(7) Uani 1 1 d . . .
C11 C 0.21441(16) 0.2294(2) 0.17596(8) 0.0455(8) Uani 1 1 d . . .
H11 H 0.2280 0.2582 0.1983 0.055 Uiso 1 1 calc R . .
C12 C 0.25864(16) 0.2081(2) 0.15251(8) 0.0480(8) Uani 1 1 d . . .
H12 H 0.3075 0.2199 0.1561 0.058 Uiso 1 1 calc R . .
C13 C 0.21780(14) 0.1671(2) 0.12361(8) 0.0395(7) Uani 1 1 d . . .
C14 C 0.23616(13) 0.13120(19) 0.09074(8) 0.0378(7) Uani 1 1 d . . .
C15 C 0.22087(15) 0.17715(19) 0.05841(8) 0.0406(7) Uani 1 1 d . . .
C16 C 0.23793(15) 0.1415(2) 0.02809(8) 0.0438(8) Uani 1 1 d . . .
H16 H 0.2272 0.1728 0.0063 0.053 Uiso 1 1 calc R . .
C17 C 0.26985(16) 0.0622(2) 0.02861(8) 0.0441(8) Uani 1 1 d . . .
C18 C 0.28451(15) 0.0174(2) 0.06056(9) 0.0466(8) Uani 1 1 d . . .
H18 H 0.3062 -0.0376 0.0614 0.056 Uiso 1 1 calc R . .
C19 C 0.26825(14) 0.0509(2) 0.09158(8) 0.0420(7) Uani 1 1 d . . .
C20 C 0.04843(15) 0.1145(2) 0.17549(7) 0.0395(7) Uani 1 1 d . . .
C21 C 0.03031(17) 0.0739(2) 0.20398(8) 0.0502(8) Uani 1 1 d . . .
H21 H 0.0355 0.0963 0.2275 0.060 Uiso 1 1 calc R . .
C22 C 0.00285(17) -0.0063(2) 0.19201(9) 0.0520(9) Uani 1 1 d . . .
H22 H -0.0145 -0.0485 0.2058 0.062 Uiso 1 1 calc R . .
C23 C 0.00550(15) -0.0131(2) 0.15635(8) 0.0411(7) Uani 1 1 d . . .
C24 C -0.01307(15) -0.0882(2) 0.13223(7) 0.0387(7) Uani 1 1 d . . .
C25 C -0.08245(16) -0.1191(2) 0.12301(9) 0.0493(8) Uani 1 1 d . . .
C26 C -0.09717(17) -0.1930(2) 0.10261(9) 0.0547(9) Uani 1 1 d . . .
H26 H -0.1443 -0.2133 0.0969 0.066 Uiso 1 1 calc R . .
C27 C -0.04643(17) -0.2384(2) 0.09018(8) 0.0496(8) Uani 1 1 d . . .
C28 C 0.02170(16) -0.2060(2) 0.09889(8) 0.0460(8) Uani 1 1 d . . .
H28 H 0.0576 -0.2355 0.0904 0.055 Uiso 1 1 calc R . .
C29 C 0.03957(14) -0.1327(2) 0.11944(7) 0.0394(7) Uani 1 1 d . . .
C30 C 0.02544(15) 0.2586(2) 0.14664(8) 0.0420(7) Uani 1 1 d . . .
C31 C -0.00647(17) 0.3356(2) 0.15085(10) 0.0526(8) Uani 1 1 d . . .
H31 H 0.0001 0.3685 0.1722 0.063 Uiso 1 1 calc R . .
C32 C -0.05037(18) 0.3569(2) 0.11793(10) 0.0575(9) Uani 1 1 d . . .
H32 H -0.0788 0.4069 0.1127 0.069 Uiso 1 1 calc R . .
C33 C -0.04448(16) 0.2918(2) 0.09465(9) 0.0470(8) Uani 1 1 d . . .
C34 C -0.08333(15) 0.2788(2) 0.05718(9) 0.0482(8) Uani 1 1 d . . .
C35 C -0.12809(16) 0.2083(2) 0.04767(9) 0.0512(8) Uani 1 1 d . . .
C36 C -0.16357(17) 0.1969(2) 0.01243(10) 0.0569(9) Uani 1 1 d . . .
H36 H -0.1952 0.1499 0.0068 0.068 Uiso 1 1 calc R . .
C37 C -0.15468(17) 0.2513(3) -0.01476(10) 0.0590(10) Uani 1 1 d . . .
C38 C -0.10994(19) 0.3195(3) -0.00538(10) 0.0616(10) Uani 1 1 d . . .
H38 H -0.1026 0.3574 -0.0237 0.074 Uiso 1 1 calc R . .
C39 C -0.07449(18) 0.3360(2) 0.02987(10) 0.0578(9) Uani 1 1 d . . .
C40 C 0.03211(17) 0.1530(2) 0.02530(8) 0.0534(9) Uani 1 1 d . . .
H40 H 0.0104 0.2032 0.0320 0.064 Uiso 1 1 calc R . .
C41 C 0.03672(19) 0.1448(3) -0.00939(9) 0.0654(10) Uani 1 1 d . . .
H41 H 0.0185 0.1884 -0.0262 0.079 Uiso 1 1 calc R . .
C42 C 0.06790(19) 0.0729(3) -0.01991(10) 0.0704(11) Uani 1 1 d . . .
H42 H 0.0716 0.0662 -0.0441 0.084 Uiso 1 1 calc R . .
C43 C 0.09363(18) 0.0107(3) 0.00510(10) 0.0632(10) Uani 1 1 d . . .
H43 H 0.1155 -0.0396 -0.0014 0.076 Uiso 1 1 calc R . .
C44 C 0.08677(17) 0.0235(2) 0.04001(9) 0.0534(9) Uani 1 1 d . . .
H44 H 0.1043 -0.0195 0.0573 0.064 Uiso 1 1 calc R . .
C151 C 0.18672(17) 0.2647(2) 0.05626(9) 0.0498(8) Uani 1 1 d . . .
H15A H 0.1471 0.2630 0.0683 0.075 Uiso 1 1 calc R . .
H15B H 0.1696 0.2806 0.0311 0.075 Uiso 1 1 calc R . .
H15C H 0.2212 0.3072 0.0680 0.075 Uiso 1 1 calc R . .
C171 C 0.2879(2) 0.0258(2) -0.00481(9) 0.0630(10) Uani 1 1 d . . .
H17A H 0.2493 0.0373 -0.0254 0.094 Uiso 1 1 calc R . .
H17B H 0.2952 -0.0364 -0.0021 0.094 Uiso 1 1 calc R . .
H17C H 0.3310 0.0530 -0.0087 0.094 Uiso 1 1 calc R . .
C191 C 0.28547(17) -0.0015(2) 0.12563(9) 0.0559(9) Uani 1 1 d . . .
H19A H 0.2897 -0.0623 0.1197 0.084 Uiso 1 1 calc R . .
H19B H 0.2478 0.0053 0.1387 0.084 Uiso 1 1 calc R . .
H19C H 0.3300 0.0186 0.1405 0.084 Uiso 1 1 calc R . .
C251 C -0.14160(17) -0.0735(3) 0.13505(11) 0.0710(11) Uani 1 1 d . . .
H25A H -0.1360 -0.0804 0.1609 0.106 Uiso 1 1 calc R . .
H25B H -0.1867 -0.0982 0.1228 0.106 Uiso 1 1 calc R . .
H25C H -0.1405 -0.0121 0.1292 0.106 Uiso 1 1 calc R . .
C271 C -0.0636(2) -0.3198(3) 0.06862(10) 0.0733(11) Uani 1 1 d . . .
H27A H -0.0849 -0.3616 0.0823 0.110 Uiso 1 1 calc R . .
H27B H -0.0204 -0.3440 0.0635 0.110 Uiso 1 1 calc R . .
H27C H -0.0968 -0.3067 0.0461 0.110 Uiso 1 1 calc R . .
C291 C 0.11529(15) -0.1047(2) 0.12993(9) 0.0487(8) Uani 1 1 d . . .
H29A H 0.1451 -0.1469 0.1213 0.073 Uiso 1 1 calc R . .
H29B H 0.1294 -0.1005 0.1560 0.073 Uiso 1 1 calc R . .
H29C H 0.1206 -0.0484 0.1193 0.073 Uiso 1 1 calc R . .
C351 C -0.13970(19) 0.1431(3) 0.07506(11) 0.0727(12) Uani 1 1 d . . .
H35A H -0.1828 0.1106 0.0656 0.109 Uiso 1 1 calc R . .
H35B H -0.1442 0.1729 0.0970 0.109 Uiso 1 1 calc R . .
H35C H -0.0996 0.1035 0.0804 0.109 Uiso 1 1 calc R . .
C371 C -0.1916(2) 0.2338(3) -0.05298(10) 0.0797(12) Uani 1 1 d . . .
H37A H -0.1897 0.2853 -0.0675 0.120 Uiso 1 1 calc R . .
H37B H -0.2408 0.2186 -0.0539 0.120 Uiso 1 1 calc R . .
H37C H -0.1682 0.1860 -0.0624 0.120 Uiso 1 1 calc R . .
C391 C -0.0263(2) 0.4121(3) 0.03758(12) 0.0864(13) Uani 1 1 d . . .
H39A H -0.0150 0.4325 0.0153 0.130 Uiso 1 1 calc R . .
H39B H 0.0171 0.3953 0.0544 0.130 Uiso 1 1 calc R . .
H39C H -0.0495 0.4582 0.0481 0.130 Uiso 1 1 calc R . .
Li1 Li 0.1715(4) 0.6097(5) 0.1997(2) 0.083(2) Uani 1 1 d . . .
O1A O 0.1456(8) 0.5352(7) 0.1578(3) 0.074(3) Uani 0.67(2) 1 d PDU A 1
C1A C 0.1670(7) 0.4467(8) 0.1582(4) 0.064(3) Uani 0.67(2) 1 d PDU A 1
H1A1 H 0.1412 0.4120 0.1729 0.077 Uiso 0.67(2) 1 calc PR A 1
H1A2 H 0.2180 0.4414 0.1685 0.077 Uiso 0.67(2) 1 calc PR A 1
C2A C 0.1502(12) 0.4164(8) 0.1205(4) 0.076(3) Uani 0.67(2) 1 d PDU A 1
H2A1 H 0.1069 0.3810 0.1156 0.092 Uiso 0.67(2) 1 calc PR A 1
H2A2 H 0.1894 0.3820 0.1151 0.092 Uiso 0.67(2) 1 calc PR A 1
C3A C 0.1399(10) 0.4980(10) 0.0991(3) 0.122(5) Uani 0.67(2) 1 d PDU A 1
H3A1 H 0.1835 0.5134 0.0912 0.146 Uiso 0.67(2) 1 calc PR A 1
H3A2 H 0.1013 0.4914 0.0777 0.146 Uiso 0.67(2) 1 calc PR A 1
C4A C 0.1234(10) 0.5613(9) 0.1217(3) 0.111(4) Uani 0.67(2) 1 d PDU A 1
H4A1 H 0.0719 0.5713 0.1162 0.134 Uiso 0.67(2) 1 calc PR A 1
H4A2 H 0.1468 0.6160 0.1179 0.134 Uiso 0.67(2) 1 calc PR A 1
O1W O 0.1629(18) 0.5417(16) 0.1591(6) 0.078(6) Uani 0.33(2) 1 d PDU A 2
C1W C 0.1497(19) 0.4518(17) 0.1587(7) 0.078(6) Uani 0.33(2) 1 d PDU A 2
H1W1 H 0.1073 0.4401 0.1682 0.093 Uiso 0.33(2) 1 calc PR A 2
H1W2 H 0.1901 0.4218 0.1741 0.093 Uiso 0.33(2) 1 calc PR A 2
C2W C 0.139(3) 0.4201(16) 0.1220(8) 0.078(6) Uani 0.33(2) 1 d PDU A 2
H2W1 H 0.0892 0.4053 0.1124 0.093 Uiso 0.33(2) 1 calc PR A 2
H2W2 H 0.1685 0.3686 0.1208 0.093 Uiso 0.33(2) 1 calc PR A 2
C3W C 0.1614(12) 0.4932(17) 0.1015(6) 0.072(4) Uani 0.33(2) 1 d PDU A 2
H3W1 H 0.2082 0.4816 0.0964 0.087 Uiso 0.33(2) 1 calc PR A 2
H3W2 H 0.1271 0.5015 0.0785 0.087 Uiso 0.33(2) 1 calc PR A 2
C4W C 0.1639(17) 0.5684(13) 0.1238(6) 0.091(5) Uani 0.33(2) 1 d PDU A 2
H4W1 H 0.2073 0.6015 0.1238 0.109 Uiso 0.33(2) 1 calc PR A 2
H4W2 H 0.1230 0.6058 0.1144 0.109 Uiso 0.33(2) 1 calc PR A 2
O1B O 0.2634(5) 0.6700(6) 0.1992(3) 0.064(2) Uani 0.539(12) 1 d PDU A 1
C1B C 0.2781(6) 0.7540(7) 0.1957(3) 0.076(3) Uani 0.539(12) 1 d PDU A 1
H1B1 H 0.2808 0.7843 0.2187 0.091 Uiso 0.539(12) 1 calc PR A 1
H1B2 H 0.2407 0.7812 0.1774 0.091 Uiso 0.539(12) 1 calc PR A 1
C2B C 0.3457(7) 0.7595(8) 0.1851(4) 0.114(4) Uani 0.539(12) 1 d PDU A 1
H2B1 H 0.3398 0.7892 0.1617 0.137 Uiso 0.539(12) 1 calc PR A 1
H2B2 H 0.3799 0.7923 0.2031 0.137 Uiso 0.539(12) 1 calc PR A 1
C3B C 0.3694(7) 0.6771(10) 0.1825(6) 0.117(5) Uani 0.539(12) 1 d PDU A 1
H3B1 H 0.4181 0.6709 0.1967 0.141 Uiso 0.539(12) 1 calc PR A 1
H3B2 H 0.3690 0.6628 0.1573 0.141 Uiso 0.539(12) 1 calc PR A 1
C4B C 0.3238(5) 0.6228(6) 0.1958(3) 0.073(2) Uani 0.539(12) 1 d PDU A 1
H4B1 H 0.3478 0.5998 0.2194 0.088 Uiso 0.539(12) 1 calc PR A 1
H4B2 H 0.3099 0.5738 0.1793 0.088 Uiso 0.539(12) 1 calc PR A 1
O1X O 0.2484(7) 0.6707(11) 0.1850(4) 0.095(4) Uani 0.461(12) 1 d PDU A 2
C1X C 0.2599(9) 0.7535(12) 0.1810(5) 0.123(5) Uani 0.461(12) 1 d PDU A 2
H1X1 H 0.2744 0.7818 0.2046 0.147 Uiso 0.461(12) 1 calc PR A 2
H1X2 H 0.2167 0.7819 0.1676 0.147 Uiso 0.461(12) 1 calc PR A 2
C2X C 0.3149(9) 0.7597(11) 0.1616(5) 0.143(5) Uani 0.461(12) 1 d PDU A 2
H2X1 H 0.2952 0.7584 0.1355 0.171 Uiso 0.461(12) 1 calc PR A 2
H2X2 H 0.3419 0.8136 0.1677 0.171 Uiso 0.461(12) 1 calc PR A 2
C3X C 0.3566(9) 0.6897(11) 0.1720(7) 0.125(6) Uani 0.461(12) 1 d PDU A 2
H3X1 H 0.3851 0.6951 0.1967 0.150 Uiso 0.461(12) 1 calc PR A 2
H3X2 H 0.3872 0.6760 0.1553 0.150 Uiso 0.461(12) 1 calc PR A 2
C4X C 0.2993(8) 0.6308(9) 0.1694(6) 0.144(5) Uani 0.461(12) 1 d PDU A 2
H4X1 H 0.2791 0.6169 0.1441 0.173 Uiso 0.461(12) 1 calc PR A 2
H4X2 H 0.3157 0.5767 0.1822 0.173 Uiso 0.461(12) 1 calc PR A 2
C2C C 0.2874(7) 0.4983(10) 0.2837(4) 0.152(7) Uani 0.572(11) 1 d PDU A 1
H2C1 H 0.3245 0.5211 0.3029 0.228 Uiso 0.572(11) 1 calc PR A 1
H2C2 H 0.3087 0.4723 0.2653 0.228 Uiso 0.572(11) 1 calc PR A 1
H2C3 H 0.2604 0.4546 0.2934 0.228 Uiso 0.572(11) 1 calc PR A 1
C1C C 0.2477(9) 0.5575(8) 0.2703(3) 0.134(5) Uani 0.572(11) 1 d PDU A 1
H1C1 H 0.2775 0.6013 0.2621 0.161 Uiso 0.572(11) 1 calc PR A 1
H1C2 H 0.2298 0.5841 0.2901 0.161 Uiso 0.572(11) 1 calc PR A 1
O1C O 0.1873(6) 0.5442(12) 0.2412(4) 0.098(4) Uani 0.572(11) 1 d PDU A 1
C3C C 0.1475(7) 0.4726(8) 0.2525(4) 0.132(4) Uani 0.572(11) 1 d PDU A 1
H3C1 H 0.1538 0.4226 0.2375 0.158 Uiso 0.572(11) 1 calc PR A 1
H3C2 H 0.1717 0.4581 0.2773 0.158 Uiso 0.572(11) 1 calc PR A 1
C4C C 0.0863(8) 0.4759(13) 0.2524(6) 0.199(8) Uani 0.572(11) 1 d PDU A 1
H4C1 H 0.0710 0.4208 0.2605 0.298 Uiso 0.572(11) 1 calc PR A 1
H4C2 H 0.0597 0.4878 0.2281 0.298 Uiso 0.572(11) 1 calc PR A 1
H4C3 H 0.0778 0.5219 0.2684 0.298 Uiso 0.572(11) 1 calc PR A 1
C2Y C 0.3042(8) 0.4623(9) 0.2570(6) 0.127(6) Uani 0.428(11) 1 d PDU A 2
H2Y1 H 0.3537 0.4702 0.2689 0.191 Uiso 0.428(11) 1 calc PR A 2
H2Y2 H 0.3008 0.4503 0.2316 0.191 Uiso 0.428(11) 1 calc PR A 2
H2Y3 H 0.2846 0.4139 0.2680 0.191 Uiso 0.428(11) 1 calc PR A 2
C1Y C 0.2710(10) 0.5283(14) 0.2603(7) 0.161(7) Uani 0.428(11) 1 d PDU A 2
H1Y1 H 0.2937 0.5754 0.2495 0.193 Uiso 0.428(11) 1 calc PR A 2
H1Y2 H 0.2795 0.5405 0.2862 0.193 Uiso 0.428(11) 1 calc PR A 2
O1Y O 0.1955(8) 0.5375(18) 0.2464(6) 0.100(5) Uani 0.428(11) 1 d PDU A 2
C3Y C 0.1466(9) 0.5379(12) 0.2698(4) 0.141(6) Uani 0.428(11) 1 d PDU A 2
H3Y1 H 0.1737 0.5571 0.2934 0.169 Uiso 0.428(11) 1 calc PR A 2
H3Y2 H 0.1124 0.5842 0.2609 0.169 Uiso 0.428(11) 1 calc PR A 2
C4Y C 0.1119(11) 0.4763(19) 0.2756(5) 0.167(9) Uani 0.428(11) 1 d PDU A 2
H4Y1 H 0.0823 0.4934 0.2922 0.250 Uiso 0.428(11) 1 calc PR A 2
H4Y2 H 0.1435 0.4297 0.2863 0.250 Uiso 0.428(11) 1 calc PR A 2
H4Y3 H 0.0819 0.4563 0.2531 0.250 Uiso 0.428(11) 1 calc PR A 2
O1D O 0.0950(2) 0.6896(2) 0.20347(12) 0.1183(13) Uani 1 1 d U A .
C1D C 0.1126(5) 0.7688(5) 0.2211(2) 0.198(3) Uani 1 1 d U . .
H1D1 H 0.1602 0.7851 0.2182 0.238 Uiso 1 1 calc R A .
H1D2 H 0.0796 0.8129 0.2085 0.238 Uiso 1 1 calc R . .
C2D C 0.1123(4) 0.7734(7) 0.25598(16) 0.200(4) Uani 1 1 d U A .
H2D1 H 0.1264 0.8313 0.2649 0.300 Uiso 1 1 calc R . .
H2D2 H 0.1454 0.7312 0.2692 0.300 Uiso 1 1 calc R . .
H2D3 H 0.0649 0.7612 0.2594 0.300 Uiso 1 1 calc R . .
C3D C 0.0243(5) 0.6960(6) 0.1859(2) 0.183(3) Uani 1 1 d U . .
H3D1 H 0.0203 0.7376 0.1660 0.220 Uiso 1 1 calc R A .
H3D2 H -0.0028 0.7193 0.2029 0.220 Uiso 1 1 calc R . .
C4D C -0.0070(4) 0.6164(6) 0.1719(2) 0.182(3) Uani 1 1 d U A .
H4D1 H -0.0563 0.6262 0.1601 0.273 Uiso 1 1 calc R . .
H4D2 H -0.0047 0.5751 0.1914 0.273 Uiso 1 1 calc R . .
H4D3 H 0.0185 0.5934 0.1545 0.273 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 94.38(9) . . ?
N2 Fe1 N3 94.29(9) . . ?
N1 Fe1 N3 95.52(10) . . ?
N2 Fe1 N4 138.66(10) . . ?
N1 Fe1 N4 107.67(9) . . ?
N3 Fe1 N4 117.06(10) . . ?
C10 N1 C13 107.1(2) . . ?
C10 N1 Fe1 111.47(17) . . ?
C13 N1 Fe1 141.39(19) . . ?
C23 N2 C20 106.8(2) . . ?
C23 N2 Fe1 142.4(2) . . ?
C20 N2 Fe1 110.39(18) . . ?
C33 N3 C30 106.9(2) . . ?
C33 N3 Fe1 142.3(2) . . ?
C30 N3 Fe1 110.61(19) . . ?
C40 N4 C44 116.3(3) . . ?
C40 N4 Fe1 118.6(2) . . ?
C44 N4 Fe1 124.8(2) . . ?
C30 C1 C2 109.6(2) . . ?
C30 C1 C10 109.7(2) . . ?
C2 C1 C10 109.0(2) . . ?
C30 C1 C20 109.4(2) . . ?
C2 C1 C20 108.7(2) . . ?
C10 C1 C20 110.5(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C10 N1 109.3(2) . . ?
C11 C10 C1 131.3(3) . . ?
N1 C10 C1 119.3(2) . . ?
C10 C11 C12 107.1(3) . . ?
C10 C11 H11 126.5 . . ?
C12 C11 H11 126.5 . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 N1 109.3(3) . . ?
C12 C13 C14 130.7(3) . . ?
N1 C13 C14 120.0(2) . . ?
C19 C14 C15 118.9(3) . . ?
C19 C14 C13 120.3(3) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 C151 119.8(3) . . ?
C14 C15 C151 120.9(3) . . ?
C17 C16 C15 122.2(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 117.9(3) . . ?
C16 C17 C171 120.7(3) . . ?
C18 C17 C171 121.4(3) . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 119.9(3) . . ?
C14 C19 C191 121.1(3) . . ?
C18 C19 C191 119.0(3) . . ?
C21 C20 N2 109.5(3) . . ?
C21 C20 C1 129.8(3) . . ?
N2 C20 C1 120.7(2) . . ?
C20 C21 C22 107.2(3) . . ?
C20 C21 H21 126.4 . . ?
C22 C21 H21 126.4 . . ?
C23 C22 C21 107.4(3) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
N2 C23 C22 109.1(3) . . ?
N2 C23 C24 122.6(2) . . ?
C22 C23 C24 128.2(3) . . ?
C25 C24 C29 118.5(3) . . ?
C25 C24 C23 121.1(3) . . ?
C29 C24 C23 120.3(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 C251 119.0(3) . . ?
C24 C25 C251 121.3(3) . . ?
C27 C26 C25 122.9(3) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C26 C27 C28 116.7(3) . . ?
C26 C27 C271 121.8(3) . . ?
C28 C27 C271 121.4(3) . . ?
C29 C28 C27 122.9(3) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C24 119.3(3) . . ?
C28 C29 C291 120.0(3) . . ?
C24 C29 C291 120.6(3) . . ?
C31 C30 N3 108.9(3) . . ?
C31 C30 C1 131.0(3) . . ?
N3 C30 C1 120.1(3) . . ?
C30 C31 C32 107.6(3) . . ?
C30 C31 H31 126.2 . . ?
C32 C31 H31 126.2 . . ?
C33 C32 C31 106.9(3) . . ?
C33 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
C32 C33 N3 109.7(3) . . ?
C32 C33 C34 129.2(3) . . ?
N3 C33 C34 120.9(3) . . ?
C35 C34 C39 118.0(3) . . ?
C35 C34 C33 121.1(3) . . ?
C39 C34 C33 120.9(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 C351 118.2(3) . . ?
C34 C35 C351 121.6(3) . . ?
C37 C36 C35 122.6(4) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C38 C37 C36 116.9(3) . . ?
C38 C37 C371 122.4(4) . . ?
C36 C37 C371 120.7(4) . . ?
C37 C38 C39 123.1(4) . . ?
C37 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 C391 119.4(3) . . ?
C34 C39 C391 121.5(3) . . ?
N4 C40 C41 123.8(3) . . ?
N4 C40 H40 118.1 . . ?
C41 C40 H40 118.1 . . ?
C40 C41 C42 119.4(4) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 119.0(3) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
N4 C44 C43 123.2(3) . . ?
N4 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
O1C Li1 O1W 111.9(10) . . ?
O1C Li1 O1A 110.1(8) . . ?
O1W Li1 O1A 9.9(13) . . ?
O1C Li1 O1X 121.2(8) . . ?
O1W Li1 O1X 88.3(10) . . ?
O1A Li1 O1X 97.3(7) . . ?
O1C Li1 O1D 105.7(6) . . ?
O1W Li1 O1D 119.2(11) . . ?
O1A Li1 O1D 111.7(6) . . ?
O1X Li1 O1D 110.8(6) . . ?
O1C Li1 O1B 106.3(6) . . ?
O1W Li1 O1B 100.0(10) . . ?
O1A Li1 O1B 109.6(6) . . ?
O1X Li1 O1B 16.0(6) . . ?
O1D Li1 O1B 113.2(4) . . ?
O1C Li1 O1Y 3.4(7) . . ?
O1W Li1 O1Y 112.1(12) . . ?
O1A Li1 O1Y 110.9(10) . . ?
O1X Li1 O1Y 117.8(8) . . ?
O1D Li1 O1Y 108.1(7) . . ?
O1B Li1 O1Y 103.0(6) . . ?
C4A O1A C1A 108.3(7) . . ?
C4A O1A Li1 127.0(8) . . ?
C1A O1A Li1 122.4(9) . . ?
O1A C1A C2A 106.9(8) . . ?
O1A C1A H1A1 110.3 . . ?
C2A C1A H1A1 110.3 . . ?
O1A C1A H1A2 110.3 . . ?
C2A C1A H1A2 110.3 . . ?
H1A1 C1A H1A2 108.6 . . ?
C1A C2A C3A 103.8(7) . . ?
C1A C2A H2A1 111.0 . . ?
C3A C2A H2A1 111.0 . . ?
C1A C2A H2A2 111.0 . . ?
C3A C2A H2A2 111.0 . . ?
H2A1 C2A H2A2 109.0 . . ?
C4A C3A C2A 106.1(8) . . ?
C4A C3A H3A1 110.5 . . ?
C2A C3A H3A1 110.5 . . ?
C4A C3A H3A2 110.5 . . ?
C2A C3A H3A2 110.5 . . ?
H3A1 C3A H3A2 108.7 . . ?
C3A C4A O1A 110.0(8) . . ?
C3A C4A H4A1 109.7 . . ?
O1A C4A H4A1 109.7 . . ?
C3A C4A H4A2 109.7 . . ?
O1A C4A H4A2 109.7 . . ?
H4A1 C4A H4A2 108.2 . . ?
C4W O1W C1W 108.4(13) . . ?
C4W O1W Li1 128.0(17) . . ?
C1W O1W Li1 123.5(16) . . ?
O1W C1W C2W 109.2(13) . . ?
O1W C1W H1W1 109.8 . . ?
C2W C1W H1W1 109.8 . . ?
O1W C1W H1W2 109.8 . . ?
C2W C1W H1W2 109.8 . . ?
H1W1 C1W H1W2 108.3 . . ?
C1W C2W C3W 104.7(13) . . ?
C1W C2W H2W1 110.8 . . ?
C3W C2W H2W1 110.8 . . ?
C1W C2W H2W2 110.8 . . ?
C3W C2W H2W2 110.8 . . ?
H2W1 C2W H2W2 108.9 . . ?
C4W C3W C2W 106.4(12) . . ?
C4W C3W H3W1 110.4 . . ?
C2W C3W H3W1 110.4 . . ?
C4W C3W H3W2 110.4 . . ?
C2W C3W H3W2 110.4 . . ?
H3W1 C3W H3W2 108.6 . . ?
O1W C4W C3W 108.8(12) . . ?
O1W C4W H4W1 109.9 . . ?
C3W C4W H4W1 109.9 . . ?
O1W C4W H4W2 109.9 . . ?
C3W C4W H4W2 109.9 . . ?
H4W1 C4W H4W2 108.3 . . ?
C1B O1B C4B 107.1(8) . . ?
C1B O1B Li1 131.0(8) . . ?
C4B O1B Li1 121.0(7) . . ?
O1B C1B C2B 107.9(8) . . ?
O1B C1B H1B1 110.1 . . ?
C2B C1B H1B1 110.1 . . ?
O1B C1B H1B2 110.1 . . ?
C2B C1B H1B2 110.1 . . ?
H1B1 C1B H1B2 108.4 . . ?
C3B C2B C1B 107.6(8) . . ?
C3B C2B H2B1 110.2 . . ?
C1B C2B H2B1 110.2 . . ?
C3B C2B H2B2 110.2 . . ?
C1B C2B H2B2 110.2 . . ?
H2B1 C2B H2B2 108.5 . . ?
C2B C3B C4B 106.7(9) . . ?
C2B C3B H3B1 110.4 . . ?
C4B C3B H3B1 110.4 . . ?
C2B C3B H3B2 110.4 . . ?
C4B C3B H3B2 110.4 . . ?
H3B1 C3B H3B2 108.6 . . ?
C3B C4B O1B 109.1(8) . . ?
C3B C4B H4B1 109.9 . . ?
O1B C4B H4B1 109.9 . . ?
C3B C4B H4B2 109.9 . . ?
O1B C4B H4B2 109.9 . . ?
H4B1 C4B H4B2 108.3 . . ?
C1X O1X C4X 103.2(11) . . ?
C1X O1X Li1 131.7(11) . . ?
C4X O1X Li1 124.2(11) . . ?
O1X C1X C2X 106.8(12) . . ?
O1X C1X H1X1 110.4 . . ?
C2X C1X H1X1 110.4 . . ?
O1X C1X H1X2 110.4 . . ?
C2X C1X H1X2 110.4 . . ?
H1X1 C1X H1X2 108.6 . . ?
C3X C2X C1X 105.1(11) . . ?
C3X C2X H2X1 110.7 . . ?
C1X C2X H2X1 110.7 . . ?
C3X C2X H2X2 110.7 . . ?
C1X C2X H2X2 110.7 . . ?
H2X1 C2X H2X2 108.8 . . ?
C2X C3X C4X 94.8(12) . . ?
C2X C3X H3X1 112.8 . . ?
C4X C3X H3X1 112.8 . . ?
C2X C3X H3X2 112.8 . . ?
C4X C3X H3X2 112.8 . . ?
H3X1 C3X H3X2 110.2 . . ?
O1X C4X C3X 107.4(10) . . ?
O1X C4X H4X1 110.2 . . ?
C3X C4X H4X1 110.2 . . ?
O1X C4X H4X2 110.2 . . ?
C3X C4X H4X2 110.2 . . ?
H4X1 C4X H4X2 108.5 . . ?
C1C C2C H2C1 109.5 . . ?
C1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
C1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
C2C C1C O1C 122.7(12) . . ?
C2C C1C H1C1 106.7 . . ?
O1C C1C H1C1 106.7 . . ?
C2C C1C H1C2 106.7 . . ?
O1C C1C H1C2 106.7 . . ?
H1C1 C1C H1C2 106.6 . . ?
C1C O1C C3C 105.9(11) . . ?
C1C O1C Li1 122.4(10) . . ?
C3C O1C Li1 131.7(11) . . ?
C4C C3C O1C 123.7(17) . . ?
C4C C3C H3C1 106.4 . . ?
O1C C3C H3C1 106.4 . . ?
C4C C3C H3C2 106.4 . . ?
O1C C3C H3C2 106.4 . . ?
H3C1 C3C H3C2 106.5 . . ?
C3C C4C H4C1 109.5 . . ?
C3C C4C H4C2 109.5 . . ?
H4C1 C4C H4C2 109.5 . . ?
C3C C4C H4C3 109.5 . . ?
H4C1 C4C H4C3 109.5 . . ?
H4C2 C4C H4C3 109.5 . . ?
C1Y C2Y H2Y1 109.5 . . ?
C1Y C2Y H2Y2 109.5 . . ?
H2Y1 C2Y H2Y2 109.5 . . ?
C1Y C2Y H2Y3 109.5 . . ?
H2Y1 C2Y H2Y3 109.5 . . ?
H2Y2 C2Y H2Y3 109.5 . . ?
C2Y C1Y O1Y 124(2) . . ?
C2Y C1Y H1Y1 106.4 . . ?
O1Y C1Y H1Y1 106.4 . . ?
C2Y C1Y H1Y2 106.4 . . ?
O1Y C1Y H1Y2 106.4 . . ?
H1Y1 C1Y H1Y2 106.5 . . ?
C3Y O1Y C1Y 121.7(17) . . ?
C3Y O1Y Li1 118.5(14) . . ?
C1Y O1Y Li1 112.7(13) . . ?
C4Y C3Y O1Y 125(2) . . ?
C4Y C3Y H3Y1 106.0 . . ?
O1Y C3Y H3Y1 106.0 . . ?
C4Y C3Y H3Y2 106.0 . . ?
O1Y C3Y H3Y2 106.0 . . ?
H3Y1 C3Y H3Y2 106.3 . . ?
C3Y C4Y H4Y1 109.5 . . ?
C3Y C4Y H4Y2 109.5 . . ?
H4Y1 C4Y H4Y2 109.5 . . ?
C3Y C4Y H4Y3 109.5 . . ?
H4Y1 C4Y H4Y3 109.5 . . ?
H4Y2 C4Y H4Y3 109.5 . . ?
C3D O1D C1D 106.2(6) . . ?
C3D O1D Li1 133.8(5) . . ?
C1D O1D Li1 118.4(5) . . ?
C2D C1D O1D 118.1(8) . . ?
C2D C1D H1D1 107.8 . . ?
O1D C1D H1D1 107.8 . . ?
C2D C1D H1D2 107.8 . . ?
O1D C1D H1D2 107.8 . . ?
H1D1 C1D H1D2 107.1 . . ?
C1D C2D H2D1 109.5 . . ?
C1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
C1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
O1D C3D C4D 114.4(7) . . ?
O1D C3D H3D1 108.7 . . ?
C4D C3D H3D1 108.7 . . ?
O1D C3D H3D2 108.7 . . ?
C4D C3D H3D2 108.7 . . ?
H3D1 C3D H3D2 107.6 . . ?
C3D C4D H4D1 109.5 . . ?
C3D C4D H4D2 109.5 . . ?
H4D1 C4D H4D2 109.5 . . ?
C3D C4D H4D3 109.5 . . ?
H4D1 C4D H4D3 109.5 . . ?
H4D2 C4D H4D3 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 N2 1.999(2) . ?
Fe1 N1 2.015(2) . ?
Fe1 N3 2.027(2) . ?
Fe1 N4 2.068(2) . ?
N1 C10 1.378(3) . ?
N1 C13 1.383(3) . ?
N2 C23 1.374(4) . ?
N2 C20 1.382(4) . ?
N3 C33 1.376(4) . ?
N3 C30 1.382(4) . ?
N4 C40 1.344(4) . ?
N4 C44 1.351(4) . ?
C1 C30 1.520(4) . ?
C1 C2 1.527(4) . ?
C1 C10 1.537(4) . ?
C1 C20 1.538(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C10 C11 1.375(4) . ?
C11 C12 1.413(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.490(4) . ?
C14 C19 1.393(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.391(4) . ?
C15 C151 1.509(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 C171 1.510(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C191 1.513(4) . ?
C20 C21 1.372(4) . ?
C21 C22 1.394(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.485(4) . ?
C24 C25 1.405(4) . ?
C24 C29 1.410(4) . ?
C25 C26 1.383(5) . ?
C25 C251 1.508(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 C271 1.509(5) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C291 1.506(4) . ?
C30 C31 1.375(4) . ?
C31 C32 1.401(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.484(4) . ?
C34 C35 1.399(5) . ?
C34 C39 1.411(5) . ?
C35 C36 1.388(5) . ?
C35 C351 1.511(5) . ?
C36 C37 1.381(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(5) . ?
C37 C371 1.509(5) . ?
C38 C39 1.400(5) . ?
C38 H38 0.9500 . ?
C39 C391 1.500(5) . ?
C40 C41 1.358(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
Li1 O1C 1.857(16) . ?
Li1 O1W 1.86(2) . ?
Li1 O1A 1.956(14) . ?
Li1 O1X 1.957(15) . ?
Li1 O1D 1.969(8) . ?
Li1 O1B 2.025(12) . ?
Li1 O1Y 2.077(19) . ?
O1A C4A 1.414(9) . ?
O1A C1A 1.437(9) . ?
C1A C2A 1.487(9) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.501(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.395(10) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
O1W C4W 1.421(13) . ?
O1W C1W 1.421(14) . ?
C1W C2W 1.464(14) . ?
C1W H1W1 0.9900 . ?
C1W H1W2 0.9900 . ?
C2W C3W 1.495(16) . ?
C2W H2W1 0.9900 . ?
C2W H2W2 0.9900 . ?
C3W C4W 1.441(13) . ?
C3W H3W1 0.9900 . ?
C3W H3W2 0.9900 . ?
C4W H4W1 0.9900 . ?
C4W H4W2 0.9900 . ?
O1B C1B 1.349(9) . ?
O1B C4B 1.416(9) . ?
C1B C2B 1.464(10) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.372(13) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.399(12) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O1X C1X 1.321(12) . ?
O1X C4X 1.407(11) . ?
C1X C2X 1.433(13) . ?
C1X H1X1 0.9900 . ?
C1X H1X2 0.9900 . ?
C2X C3X 1.364(14) . ?
C2X H2X1 0.9900 . ?
C2X H2X2 0.9900 . ?
C3X C4X 1.431(13) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X H4X1 0.9900 . ?
C4X H4X2 0.9900 . ?
C2C C1C 1.239(15) . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1C O1C 1.450(14) . ?
C1C H1C1 0.9900 . ?
C1C H1C2 0.9900 . ?
O1C C3C 1.473(14) . ?
C3C C4C 1.192(15) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C H4C1 0.9800 . ?
C4C H4C2 0.9800 . ?
C4C H4C3 0.9800 . ?
C2Y C1Y 1.234(16) . ?
C2Y H2Y1 0.9800 . ?
C2Y H2Y2 0.9800 . ?
C2Y H2Y3 0.9800 . ?
C1Y O1Y 1.458(15) . ?
C1Y H1Y1 0.9900 . ?
C1Y H1Y2 0.9900 . ?
O1Y C3Y 1.441(17) . ?
C3Y C4Y 1.221(18) . ?
C3Y H3Y1 0.9900 . ?
C3Y H3Y2 0.9900 . ?
C4Y H4Y1 0.9800 . ?
C4Y H4Y2 0.9800 . ?
C4Y H4Y3 0.9800 . ?
O1D C3D 1.398(9) . ?
O1D C1D 1.411(8) . ?
C1D C2D 1.340(8) . ?
C1D H1D1 0.9900 . ?
C1D H1D2 0.9900 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C3D C4D 1.432(10) . ?
C3D H3D1 0.9900 . ?
C3D H3D2 0.9900 . ?
C4D H4D1 0.9800 . ?
C4D H4D2 0.9800 . ?
C4D H4D3 0.9800 . ?
