#------------------------------------------------------------------------------
#$Date: 2023-12-07 12:50:47 +0100 (Thu, 07 Dec 2023) $
#$Revision: 288143 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/29/2022918.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022918
loop_
_publ_author_name
'Plutenko, Maksym O.'
'Shova, Sergiu'
'Pavlenko, Vadim A.'
'Golenya, Irina A.'
'Fritsky, Igor O.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
poly[[tetra-aqua-(μ-1,3,4,7,8,10,12,13,16,17,19,22-dodeca-aza-tetra-cyclo-[8.8.4.13,17.18,12]tetra-cosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium]
tetra-hydrate].
;
_journal_coeditor_code TX2074
_journal_issue 'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 1059
_journal_page_last 1062
_journal_paper_doi 10.1107/S2056989023008587
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '[Fe Li2 (C12 H12 N12 O6) (H2 O)4], 4H2 O'
_chemical_formula_moiety 'C12 H20 Fe Li2 N12 O10, 4(H2 O)'
_chemical_formula_sum 'C12 H28 Fe Li2 N12 O14'
_chemical_formula_weight 634.19
_chemical_name_systematic
;Poly[[tetraaqua(\m-1,3,4,7,8,10,12,13,16,17,19,22-dodecaazatetracyclo[8.8.4.1^3,17^.1^8,12^]tetracosane-5,6,14,15,20,21-hexaonato)iron(IV)dilithium]
tetrahydrate]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 120.265(5)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 25.4076(8)
_cell_length_b 9.9854(2)
_cell_length_c 22.3570(8)
_cell_measurement_reflns_used 6976
_cell_measurement_temperature 240(2)
_cell_measurement_theta_max 28.9940
_cell_measurement_theta_min 2.2480
_cell_volume 4899.0(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 240(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Eos'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0275
_diffrn_reflns_av_unetI/netI 0.0375
_diffrn_reflns_limit_h_max 34
_diffrn_reflns_limit_h_min -31
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -30
_diffrn_reflns_number 15658
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.263
_diffrn_reflns_theta_min 1.856
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time 120
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 0.709
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.85568
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour 'clear dark brown'
_exptl_crystal_density_diffrn 1.720
_exptl_crystal_description plate
_exptl_crystal_F_000 2624
_exptl_crystal_size_max 0.350
_exptl_crystal_size_mid 0.250
_exptl_crystal_size_min 0.150
_refine_diff_density_max 0.360
_refine_diff_density_min -0.501
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 370
_refine_ls_number_reflns 5611
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.048
_refine_ls_R_factor_all 0.0453
_refine_ls_R_factor_gt 0.0345
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+4.9220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0789
_refine_ls_wR_factor_ref 0.0856
_reflns_number_gt 4704
_reflns_number_total 5611
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2074sup1.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2022918.cif.'
_cod_original_cell_volume 4899.0(3)
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2022918
_cod_database_fobs_code 2022918
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 2 205.214 49.9930 1
0 0 -2 197.666 48.9316 1
0 0 2 172.751 49.2087 3
0 0 -2 198.001 49.5059 3
0 0 -3 30.9702 64.0230 1
0 0 3 32.8872 46.1382 1
0 0 3 29.2480 39.3847 3
0 0 -3 34.8735 64.9330 3
0 0 -4 312225. 2428.74 1
0 0 4 315704. 2447.13 1
0 0 4 303890. 1479.70 6
0 0 -4 311945. 2430.05 3
0 0 4 305651. 2395.33 3
0 0 -5 84.8517 81.8582 3
0 0 5 46.7381 93.0937 3
0 0 5-9.43318 55.5131 1
0 0 -5-83.9083 83.4077 1
0 0 5 28.3832 30.5957 6
0 0 -6 42667.5 1102.21 1
0 0 6 42690.1 1098.36 1
0 0 6 37216.2 671.145 6
0 0 -6 41918.9 1127.80 3
0 0 6 43904.2 1111.19 3
0 0 7 300.078 204.846 3
0 0 -7 66.0180 91.5177 3
0 0 -7 297.981 191.220 1
0 0 7 403.703 166.330 1
0 0 7 50.2763 39.5247 6
0 0 -8 545555. 4610.69 1
0 0 8 554600. 4669.08 1
0 0 8 541565. 2760.10 6
0 0 8 548018. 4549.51 3
0 0 -8 559577. 4668.36 3
0 0 9 286.725 194.962 3
0 0 -9 255.626 177.086 3
0 0 9 239.430 164.819 1
0 0 9 248.755 86.1468 6
0 0 -10 37639.4 1366.90 1
0 0 10 37034.7 827.611 6
0 0 10 37492.3 1351.58 3
0 0 -11 122.244 192.102 1
0 0 11 106.338 73.2436 6
0 0 11-43.4823 133.916 3
0 0 -12 53538.4 1809.64 1
0 0 12 53253.7 1069.32 6
0 0 12 55558.9 1808.20 3
0 0 -13-16.0898 186.909 1
0 0 13 128.078 50.6985 6
0 0 13 84.8298 213.576 3
0 0 -14 29629.5 1476.83 1
0 0 14 31757.1 1507.87 3
0 0 -15 24.6660 135.978 1
0 0 15-10.4740 201.184 3
0 0 -16 1881.84 406.813 1
0 0 16 1856.36 421.540 3
0 0 -17-155.545 210.731 1
0 0 17 41.7957 162.258 3
0 0 -18 1140.44 381.605 1
0 0 -19 6.39236 244.882 1
0 0 -20 39585.1 2129.04 1
0 0 -21-70.9244 217.698 1
0 0 -22 12005.0 1235.15 1
0 0 -23 53.9526 201.641 1
0 0 -24 4238.34 785.704 1
0 -2 0 573202. 3122.83 7
0 -2 0 558202. 2691.03 4
0 2 1 34472.8 769.117 7
0 -2 -1 33635.4 759.053 7
0 2 1 34085.6 694.754 4
0 2 -2 217267. 1433.18 3
0 2 2 217668. 1398.23 1
0 -2 2 215006. 1417.28 1
0 -2 -2 215714. 1413.01 1
0 2 -2 217444. 1429.90 1
0 2 2 215959. 1964.82 7
0 -2 -2 211244. 1425.47 3
0 2 2 221434. 1395.16 3
0 -2 2 218095. 1399.85 3
0 -2 -3 52605.7 862.596 1
0 2 -3 51345.4 851.702 1
0 2 3 51419.9 844.553 1
0 -2 3 53285.2 868.538 1
0 2 3 53495.9 848.555 3
0 -2 -3 52070.7 859.610 3
0 -2 3 52612.9 849.288 3
0 2 -3 51890.9 864.336 3
0 -2 -4 994.257 153.963 1
0 2 4 894.740 141.289 1
0 2 -4 1198.85 162.091 1
0 -2 4 931.020 136.456 1
0 -2 -4 919.754 144.941 3
0 2 4 1141.76 160.436 3
0 2 -4 987.866 145.973 3
0 -2 4 1173.71 156.851 3
0 -2 5 5453.85 367.298 1
0 -2 -5 5906.73 375.272 1
0 2 -5 5515.09 360.195 1
0 2 5 5824.52 369.211 1
0 2 -5 5557.91 371.446 3
0 -2 -5 6141.79 382.228 3
0 -2 5 5588.01 363.814 3
0 2 5 5503.09 364.579 3
0 2 -6 11044.6 566.744 1
0 -2 6 11182.2 560.724 1
0 -2 -6 11406.5 567.966 1
0 2 6 11630.4 575.373 1
0 -2 -6 11090.9 571.167 3
0 2 -6 10939.8 562.937 3
0 -2 6 11799.8 578.580 3
0 2 6 11791.8 575.102 3
0 -2 7 335.597 138.508 1
0 2 -7-44.5870 87.6660 1
0 -2 -7 234.786 138.809 1
0 2 7 152.664 97.2097 1
0 2 7 300.575 130.934 3
0 -2 -7 286.650 129.715 3
0 2 -7 129.347 90.0246 3
0 -2 7 267.393 145.007 3
0 2 -8 153201. 2438.27 1
0 -2 -8 153663. 2440.99 1
0 -2 -8 156404. 2495.42 3
0 2 8 169404. 2542.11 1
0 2 -8 158243. 2484.35 3
0 -2 8 164660. 2507.55 1
0 -2 8 155940. 2435.47 3
0 2 8 158918. 2452.90 3
0 -2 -9 21833.6 980.036 3
0 2 9 21471.7 970.017 1
0 2 -9 21327.9 989.620 3
0 -2 9 22089.9 985.519 1
0 -2 -9 21299.9 975.975 1
0 2 -9 21976.6 990.186 1
0 -2 -9 22748.4 552.516 6
0 -2 9 20992.2 955.839 3
0 2 9 22449.2 983.967 3
0 2 -10 54456.1 1648.19 1
0 -2 -10 53716.1 1639.69 1
0 -2 10 54059.4 1301.68 6
0 -2 -10 53194.4 840.545 6
0 -2 10 53514.9 1610.13 3
0 2 10 55956.5 1635.74 3
0 2 -11 20638.3 1069.81 1
0 -2 -11 22462.2 1117.23 1
0 -2 11 21358.5 840.288 6
0 -2 -11 21200.1 531.130 6
0 -2 11 21302.4 1072.73 3
0 2 11 21616.7 1076.37 3
0 -2 11 22512.2 503.752 5
0 -2 -12 39016.5 1540.41 1
0 2 -12 39861.3 1563.26 1
0 -2 12 40721.5 1185.08 6
0 -2 -12 39793.7 722.079 6
0 -2 12 39838.6 1535.39 3
0 2 12 38865.7 1519.37 3
0 -2 12 37516.3 600.316 5
0 2 -13 595.264 249.768 1
0 -2 -13 850.482 258.688 1
0 -2 13 450.061 131.378 6
0 -2 -13 384.088 75.7551 6
0 2 13 65.4914 154.050 3
0 -2 13 737.062 271.272 3
0 -2 -14 29595.0 1473.26 1
0 2 -14 31018.2 1518.57 1
0 -2 14 30374.2 1082.44 6
0 2 14 29807.6 1457.10 3
0 -2 14 30460.4 1459.77 3
0 2 -15 6193.31 718.519 1
0 -2 -15 5871.18 698.761 1
0 -2 15 6458.90 512.262 6
0 2 15 6197.06 702.979 3
0 -2 15 7314.70 767.484 3
0 -2 -16 26654.6 1513.46 1
0 2 -16 28021.1 1561.39 1
0 2 16 27534.1 1514.44 3
0 -2 16 30084.4 1586.44 3
0 -2 -17 386.045 210.810 1
0 2 -17 331.093 212.160 1
0 -2 17 456.320 275.518 3
0 2 -18 1626.99 432.653 1
0 -2 -18 2294.98 509.417 1
0 2 -19 4646.60 729.917 1
0 -2 -19 3832.16 660.156 1
0 2 -20 14074.3 1276.92 1
0 -2 -20 16253.6 1367.99 1
0 2 -21 1063.33 452.189 1
0 -2 -21 752.500 412.560 1
0 -2 -22 20401.8 1636.03 1
0 2 -22 17340.0 1502.24 1
0 2 -23 1910.97 556.802 1
0 -2 -23 2410.10 588.592 1
0 -2 -24 3129.10 687.036 1
0 2 -24 2908.60 678.528 1
0 -4 0 999999. 5909.38 7
0 -4 0 957693. 5091.96 4
0 -4 -1 91307.0 1786.36 7
0 -4 1 93243.4 1808.99 7
0 -4 1 93005.5 1564.95 4
0 4 1 92036.2 1551.61 4
0 4 -2 19363.2 396.657 1
0 -4 -2 20836.4 397.405 1
0 4 2 20208.9 848.542 7
0 -4 -2 18693.3 806.610 7
0 4 2 19695.6 752.610 4
0 -4 3 34270.5 672.425 1
0 4 3 33793.5 662.771 1
0 4 -3 33194.3 679.405 1
0 -4 -3 35321.1 682.257 1
0 4 3 33307.3 1112.73 7
0 4 3 34759.1 1040.27 4
0 4 4 7340.61 364.815 1
0 -4 4 7469.29 371.562 1
0 4 -4 6685.16 356.341 1
0 -4 -4 7094.01 363.530 1
0 4 4 7540.14 539.084 7
0 4 5 5619.15 359.247 1
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0 4 -5 5227.10 358.129 1
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0 4 5 4702.42 436.984 7
0 -4 5 5258.42 347.481 3
0 4 -6 27840.3 903.716 1
0 -4 -6 27602.8 892.195 1
0 -4 6 27956.4 895.970 1
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0 -4 6 28216.5 887.675 3
0 4 -7 4288.46 392.673 1
0 -4 -7 4187.31 382.897 1
0 4 7 4390.29 386.373 1
0 -4 7 4475.20 405.543 1
0 -4 7 4084.05 364.087 3
0 4 7 4442.54 392.650 3
0 -4 -8 56241.1 1479.71 1
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0 4 -10 349.539 178.635 1
0 -4 -10 517.877 212.747 1
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0 4 10 380.305 174.659 3
0 -4 -11-110.040 139.326 1
0 4 -11-30.3381 122.078 1
0 4 11 39.8250 135.747 3
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0 4 -12 1689.87 330.253 1
0 -4 -12 1748.20 346.676 1
0 4 12 1736.95 320.364 3
0 -4 12 1538.38 338.357 3
0 4 -13-31.2546 167.870 1
0 -4 -13 119.034 187.842 1
0 -4 13-150.445 160.011 3
0 -4 -14 26655.9 1402.98 1
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0 -4 -14 26172.0 735.468 6
0 -4 -15 1168.87 325.196 1
0 4 -15 1618.08 376.181 1
0 -4 -15 1397.36 168.170 6
0 4 -16-86.7317 206.638 1
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0 -4 -19 13299.1 1197.96 1
0 4 -20 16703.1 1408.73 1
0 -4 -20 17017.3 1399.72 1
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0 4 -22 13401.4 1341.16 1
0 -4 -23-90.7699 284.820 1
0 4 -23 403.814 252.714 1
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0 -6 0 44411.3 1352.40 4
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0 -6 1 101766. 2350.41 7
0 -6 1 104615. 2073.80 4
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0 -6 -2 133.817 162.693 7
0 -6 2 71.6141 107.523 4
0 6 2 310.806 151.631 4
0 -6 3 28782.2 472.733 2
0 6 3 30399.8 1139.04 4
0 -6 3 29793.6 1111.65 4
0 6 -4 17685.2 511.119 1
0 -6 -4 17741.6 502.595 1
0 -6 4 17686.7 514.746 2
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0 6 4 16539.9 873.481 4
0 -6 -5 5944.48 354.156 1
0 6 -5 6042.95 359.310 1
0 6 5 6739.22 584.876 4
0 -6 -6 21906.6 753.647 1
0 6 -6 21223.7 757.109 1
0 -6 6 22319.1 773.684 1
0 6 6 19170.7 1015.04 4
0 6 7 11378.9 603.578 1
0 -6 7 10984.3 590.775 1
0 -6 -7 10678.6 588.376 1
0 6 -7 11317.2 601.686 1
0 -6 8 31303.5 1081.64 1
0 6 8 32270.9 1091.51 1
0 -6 -8 32372.8 1096.02 1
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0 6 9 25340.9 1039.32 1
0 -6 -9 24824.8 1032.74 1
0 6 -9 22860.6 1002.89 1
0 -6 -10 8616.45 646.725 1
0 6 -10 8296.42 645.905 1
0 -6 -11 18.5190 150.446 1
0 6 -11 323.094 174.951 1
0 6 -12 15236.5 971.601 1
0 -6 -12 15486.1 964.912 1
0 -6 -13 3305.76 466.156 1
0 6 -13 3286.79 461.254 1
0 6 -14 466.632 173.486 1
0 -6 -14 324.230 159.998 1
0 6 -15 2050.52 399.138 1
0 -6 -15 2248.05 438.000 1
0 -6 -16 1072.21 328.608 1
0 6 -16 1820.31 449.787 1
0 6 -17 5810.97 740.601 1
0 -6 -17 6207.08 754.645 1
0 6 -18-121.010 214.860 1
0 -6 -18-139.718 229.940 1
0 6 -19 886.109 327.291 1
0 -6 -19 626.695 303.458 1
0 -6 -20 16610.1 1373.96 1
0 6 -20 14289.1 1293.40 1
0 6 -21 5886.23 872.145 1
0 -6 -21 4317.14 740.893 1
0 -6 -22 7762.09 1013.30 1
0 6 -22 8272.04 1047.79 1
0 -6 -23 3379.61 698.376 1
0 6 -23 2911.44 655.834 1
0 -8 0-70.3210 174.951 7
0 -8 1 35268.8 1641.11 7
0 -8 -1 33942.9 1600.32 7
0 -8 2 660.924 218.553 7
0 -8 -2 1015.12 292.683 7
0 -8 3 2803.25 463.131 7
0 -8 4 798.366 251.358 7
0 8 4 1185.92 284.803 4
0 8 5 316.359 187.986 4
0 -8 6 7725.61 379.187 2
0 8 6 7555.22 706.934 4
0 8 -7 2633.14 259.427 1
0 -8 -7 2758.57 258.542 1
0 8 7 2438.60 416.532 4
0 -8 -8 194.755 79.7919 1
0 8 -8 230.805 101.201 1
0 8 8 246.602 196.055 4
0 8 -9 7598.35 546.413 1
0 -8 -9 6332.67 510.386 1
0 8 9 7022.76 745.516 4
0 -8 -10 1142.49 223.294 1
0 8 -10 1002.55 222.593 1
0 8 10 1442.58 354.357 4
0 8 -11 3534.06 441.816 1
0 -8 -11 3218.05 411.327 1
0 8 -12 1513.94 303.037 1
0 -8 -12 1167.46 284.369 1
0 -8 -13 13552.8 930.534 1
0 -8 -14 13418.7 985.053 1
0 -8 -15 1765.31 379.813 1
0 -8 -16 5154.09 669.932 1
0 -10 0 2682.75 535.887 7
0 -10 -1 628.396 307.545 7
0 -10 1 670.545 299.791 7
0 -10 2 2084.25 498.596 7
0 -10 3 24194.1 1573.97 7
0 -10 4 1145.78 430.687 7
0 -10 5 3175.11 594.954 7
0 -10 6 693.221 344.021 7
0 -10 7 10081.3 1058.97 7
0 10 7 9849.15 893.945 4
0 -10 8 306.056 298.111 7
0 10 8 574.663 244.687 4
0 10 9 23885.1 1459.72 4
0 10 10 429.497 241.596 4
0 10 11 7333.33 870.116 4
0 10 12 1994.68 484.757 4
0 10 13 814.995 325.553 4
0 10 14 5308.86 797.338 4
0 10 15 12594.3 1261.77 4
0 10 16 2454.55 604.454 4
0 10 17 1685.89 496.643 4
0 -12 0 662.522 324.516 7
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-30 -2 19 2510.62 632.745 2
-30 2 19 2857.58 668.124 2
30 2 -19 2562.28 631.285 6
30 -2 -19 3153.02 681.803 6
-30 -2 18-161.284 215.897 2
-30 2 18 160.337 204.549 2
30 2 -18 259.725 248.026 6
30 -2 -18 293.282 329.364 6
-30 -2 17 1295.82 480.454 2
-30 2 17 606.472 380.127 2
30 2 -17 421.522 279.688 6
30 -2 -17 556.793 279.376 6
-30 -2 16 15143.1 1481.90 2
-30 2 16 13702.0 1396.31 2
30 -2 -16 12866.5 1297.76 6
30 2 -16 13997.0 1330.81 6
-30 -2 15 630.716 340.828 2
-30 2 15 464.446 319.790 2
30 2 -15 433.005 286.265 6
30 -2 -15 304.135 299.958 6
-30 -2 14 677.922 397.088 2
-30 2 14 120.323 279.615 2
30 2 -14 513.502 334.280 6
30 -2 -14 946.623 394.672 6
-30 -2 13 536.343 239.840 2
-30 2 13 1255.77 432.161 2
30 -2 -13 1242.19 384.572 6
30 2 -13 1390.51 467.521 6
-30 -2 12 1108.97 407.148 2
-30 2 12 1030.27 441.402 2
30 -2 -12 904.632 369.125 6
30 2 -12 1118.93 407.591 6
-30 -2 11-130.254 207.830 2
-30 2 11-368.591 374.041 2
30 -2 -11-36.2954 179.421 6
30 2 -11 317.912 331.369 6
-30 -2 10 1512.07 517.666 2
-30 2 10 1070.83 326.631 2
30 -2 -10 1280.17 435.379 6
30 2 -10 1575.68 446.567 6
-30 -2 9 550.385 314.068 2
-30 2 9 223.845 293.100 2
30 -2 -9 434.183 361.691 6
30 2 -9 763.995 325.078 6
-30 -2 8 12268.6 1317.24 2
-30 2 8 13189.8 1364.96 2
30 -2 -8 14134.0 1282.08 6
30 2 -8 13176.5 1207.70 6
-30 -2 7 9762.17 1193.04 2
-30 2 7 9074.29 1149.65 2
30 -2 -7 8773.10 1009.03 6
30 2 -7 10492.2 1055.82 6
-30 -2 6 784.873 442.886 2
-30 2 6 984.033 434.346 2
30 -2 -6 918.947 327.566 6
30 -2 -5-4.58384 159.551 6
30 2 -3 3206.35 681.897 4
30 2 -2 390.181 350.752 4
30 2 -1 207.612 284.788 4
-30 4 20 6390.49 998.615 2
-30 -4 19 7047.91 1025.32 2
-30 4 19 9142.77 1162.10 2
-30 -4 18 11467.5 1305.07 2
-30 4 18 11023.9 1270.50 2
30 4 -18 11665.6 1275.09 6
-30 4 17 300.430 297.544 2
-30 -4 17-100.866 294.386 2
30 4 -17 101.537 230.406 6
-30 -4 16 10972.9 1261.47 2
-30 4 16 9367.68 1164.38 2
30 4 -16 7911.81 1023.49 6
30 -4 -16 9883.48 1199.34 6
-30 -4 15 717.388 249.571 2
-30 4 15 847.550 439.758 2
30 -4 -15 402.957 298.196 6
30 4 -15 1214.17 412.592 6
-30 -4 14 1134.34 484.650 2
-30 4 14 268.768 217.074 2
30 -4 -14 508.408 330.481 6
30 4 -14 481.134 296.617 6
-30 -4 13 706.638 325.381 2
-30 4 13 840.868 358.394 2
30 -4 -13 1183.65 492.506 6
30 4 -13 1769.87 529.148 6
-30 -4 12 7050.04 989.760 2
-30 4 12 8589.84 1105.35 2
30 -4 -12 8107.22 1052.38 6
30 4 -12 5982.69 865.185 6
-30 -4 11 9702.37 1163.67 2
-30 4 11 10061.8 1197.27 2
30 -4 -11 10224.3 1171.20 6
30 4 -11 8439.83 1030.63 6
-30 -4 10 7510.42 1055.63 2
-30 4 10 8212.67 1077.96 2
30 -4 -10 7513.91 1003.09 6
30 4 -10 6846.55 918.811 6
-30 -4 9 2959.71 682.613 2
-30 4 9 2885.02 666.730 2
30 -4 -9 2114.17 582.750 6
-30 -4 8 20466.5 1709.92 2
-30 4 8 21022.0 1722.96 2
30 -4 -8 17354.1 1504.27 6
-30 4 7 5057.79 862.852 2
30 -4 -7 5709.14 867.082 6
30 -4 -6 1038.36 385.347 6
30 -4 -5 1672.25 489.357 6
30 -4 -4 482.492 293.762 6
-30 6 18 1476.69 526.967 2
-30 6 17 373.343 293.254 2
-30 -6 16 80.0611 205.920 2
-30 6 16-223.377 348.641 2
-30 -6 15 58.8273 185.691 2
-30 6 15 328.608 251.059 2
-30 -6 14 8.51151 246.768 2
-30 6 14 76.1185 288.287 2
-30 -6 13 2579.16 605.493 2
-30 6 13 2247.22 568.677 2
-30 -6 12 366.050 231.750 2
-30 6 12 254.891 171.849 2
-30 -6 11 4153.00 763.300 2
-30 6 11 3067.62 707.491 2
-30 6 10 4110.33 776.573 2
-30 6 9-142.472 245.460 2
-31 1 19 131.930 362.686 2
31 -1 -19 1219.17 421.580 6
31 1 -19 914.181 428.717 6
-31 -1 18 7.91253 244.305 2
-31 1 18-147.972 307.287 2
31 -1 -18-13.7632 263.298 6
31 1 -18-183.049 159.962 6
-31 -1 17 2641.70 636.738 2
-31 1 17 3112.78 696.746 2
31 -1 -17 2591.96 585.186 6
31 1 -17 4345.20 782.237 6
-31 -1 16 940.570 436.397 2
-31 1 16 819.156 329.519 2
31 -1 -16 82.7497 240.469 6
31 1 -16 247.984 211.281 6
-31 -1 15 1172.43 459.721 2
-31 1 15 1197.99 487.883 2
31 -1 -15 275.294 236.870 6
31 1 -15 637.185 309.003 6
-31 -1 14 3367.28 725.774 2
-31 1 14 3525.39 731.244 2
31 -1 -14 4112.59 736.458 6
31 1 -14 3285.53 660.640 6
-31 -1 13 161.419 244.233 2
-31 1 13-284.684 339.440 2
31 -1 -13-90.4829 271.076 6
31 1 -13 204.699 242.380 6
-31 -1 12 5.66174 278.468 2
-31 1 12 79.6199 230.618 2
31 -1 -12-371.699 269.973 6
31 1 -12 97.4824 207.602 6
-31 -1 11 9619.04 1202.35 2
-31 1 11 12058.5 1326.94 2
31 -1 -11 12135.7 1220.83 6
31 1 -11 12150.8 1210.32 6
-31 -1 10 1501.89 474.457 2
-31 1 10 1509.16 516.196 2
31 -1 -10 1705.91 475.162 6
31 1 -10 1457.58 459.011 6
-31 -1 9 3519.92 765.409 2
-31 1 9 3490.66 741.888 2
31 -1 -9 2288.12 518.914 6
31 1 -9 3377.67 607.773 6
31 -1 -8 420.588 243.620 6
31 1 -8 282.583 158.379 6
31 -1 -7 3367.79 624.785 6
31 1 -7 3460.58 639.785 6
31 -1 -6 1055.10 368.764 6
-31 3 18 24.2833 358.633 2
-31 -3 17 6697.63 1002.14 2
-31 3 17 5825.34 955.332 2
31 3 -17 5570.36 921.654 6
-31 -3 16 188.929 247.425 2
-31 3 16-203.983 253.169 2
31 -3 -16 19.1601 201.050 6
31 3 -16 390.862 271.221 6
-31 -3 15 4812.50 865.211 2
-31 3 15 7205.41 1018.69 2
31 3 -15 4114.17 751.801 6
31 -3 -15 5299.05 868.477 6
-31 -3 14 3439.60 752.067 2
-31 3 14 2858.22 651.673 2
31 3 -14 2346.00 590.925 6
31 -3 -14 2670.37 608.463 6
-31 -3 13 110.087 258.480 2
-31 3 13-46.7050 217.334 2
31 3 -13 104.137 237.544 6
31 -3 -13 440.920 328.093 6
-31 -3 12 6392.34 985.443 2
-31 3 12 7546.66 1073.49 2
31 3 -12 6650.85 925.034 6
31 -3 -12 7184.47 994.457 6
-31 -3 11 28814.4 2053.65 2
-31 3 11 27060.1 1981.15 2
31 3 -11 28607.7 1868.31 6
31 -3 -11 27114.1 1869.94 6
-31 3 10 781.747 378.384 2
31 3 -10 945.952 379.295 6
31 3 -9 739.527 253.008 6
31 -3 -9 994.017 452.822 6
31 -3 -8 7562.84 968.410 6
31 3 -8 9552.44 1051.23 6
31 -3 -7 4531.35 740.344 6
31 -3 -6 1252.91 423.874 6
31 -3 -5 2674.54 573.357 6
-31 5 14 418.351 318.663 2
-31 5 13 1634.22 518.049 2
32 0 -17 979.074 438.125 6
32 0 -16 8175.47 1058.39 6
32 0 -15-81.0328 225.641 6
32 0 -14 15710.3 1427.46 6
32 0 -13 133.392 187.892 6
32 0 -12 1090.38 419.199 6
32 0 -11 145.293 258.976 6
32 0 -10 25720.3 1758.74 6
32 0 -9-166.752 186.542 6
32 0 -8 1826.46 448.637 6
32 2 -16 3330.32 716.169 6
32 2 -15 1329.06 482.219 6
32 -2 -15 754.111 415.515 6
32 2 -14 551.917 290.837 6
32 -2 -14 366.775 164.583 6
32 2 -13-70.7248 249.088 6
32 -2 -13-222.214 210.975 6
32 2 -12-50.6654 231.844 6
32 -2 -12 195.722 272.262 6
32 2 -11 2467.15 589.950 6
32 -2 -11 1659.30 454.633 6
32 -2 -10 16338.2 1432.00 6
32 2 -10 16467.7 1413.31 6
32 2 -9 4539.29 742.762 6
32 -2 -9 3449.72 674.038 6
32 -2 -8 17126.4 1448.12 6
32 -2 -7 132.303 226.210 6
32 4 -13 1703.30 570.016 6
32 4 -12 1680.36 512.963 6
33 1 -14 170.621 198.259 6
33 -1 -13 5966.65 885.685 6
33 1 -13 6971.51 947.053 6
33 -1 -12 253.803 235.264 6
33 1 -12 376.394 257.918 6
33 -1 -11 10534.1 1177.69 6
33 1 -11 8750.78 1070.22 6
33 -1 -10 1970.38 523.201 6
33 1 -10 634.546 300.220 6
33 -1 -9 231.596 222.355 6
33 1 -9 222.539 237.938 6
33 -1 -8 535.481 332.870 6
33 3 -12 4497.07 783.578 6
33 3 -11 24316.5 1779.48 6
33 3 -10 28.4239 175.149 6
34 0 -10 8227.97 1041.26 6
0 0 0 0.00 0.00 0
TITL shI_4951_IgFr_auto in C2/c
REM C2/c (#15 in standard setting)
CELL 0.71073 25.407565 9.985489 22.356997 90.0000 120.2651 90.0000
ZERR 12.00 0.000833 0.000237 0.000763 0.0000 0.0046 0.0000
LATT 7
SYMM -x, y,-z+1/2
SFAC C H N O Fe
UNIT 120.00 120.00 72.00 72.00 12.00
REM CrysAlisPro recorded range (K): Min=240.0; max=240.1; aver:240.1
TEMP -33
TREF
HKLF 4
END
;
_shelx_hkl_checksum 77198
_shelx_res_file
;
TITL shi_4951_igfr_auto_a.res in C2/c
shelx.res
created by SHELXL-2018/3 at 18:46:26 on 11-May-2023
CELL 0.71073 25.4076 9.9854 22.3570 90.000 120.265 90.000
ZERR 8.00 0.0008 0.0002 0.0008 0.000 0.005 0.000
LATT 7
SYMM - X, Y, 1/2 - Z
SFAC C H N O LI FE
UNIT 96 224 96 112 16 8
MERG 2
SADI Li1 H00C Li1 H00D
SADI Li1 H00G Li1 H00H
SADI Li1 H00E Li1 H00F
HTAB 2
EQIV $2 -x+1, -y+1, -z+1
HTAB O7 O10_$2
EQIV $4 -x+1/2, -y+1/2, -z+1
HTAB O7 O8_$4
EQIV $5 -x+1, -y, -z+1
HTAB O8 O14_$5
EQIV $6 -x+1/2, y-1/2, -z+1/2
HTAB O8 O13_$6
HTAB O9 O11_$6
EQIV $7 x-1/2, y+1/2, z
HTAB O9 O14_$7
EQIV $8 -x+1, y+1, -z+1/2
HTAB O10 O5_$8
EQIV $3 x, y+1, z
HTAB O10 O6_$3
EQIV $9 -x+1, y, -z+1/2
HTAB O10 O4_$9
HTAB O11 O3
HTAB O11 O4
HTAB O11 O5_$3
HTAB O11 N11_$3
HTAB O12 O11
HTAB O12 O2_$2
HTAB O12 N8_$2
HTAB O13 O12_$6
HTAB O13 O3
HTAB O13 N9
HTAB O14 O6
HTAB O14 N12
HTAB O14 O13_$9
HTAB C7 O11_$6
FMAP 2
PLAN 5
ACTA
BOND $H
CONF
LIST 4
L.S. 15
TEMP -33.00
WGHT 0.034600 4.922000
FVAR 1.84365
FE1 6 0.466238 0.229082 0.380761 11.00000 0.01409 0.01225 =
0.01214 -0.00015 0.00707 -0.00028
LI1 5 0.319028 0.216552 0.466231 11.00000 0.02596 0.03112 =
0.03176 -0.00241 0.01696 -0.00122
LI2 5 0.516108 0.699832 0.365595 11.00000 0.02665 0.02522 =
0.02422 -0.00520 0.01433 -0.00347
O1 4 0.418140 0.209237 0.527149 11.00000 0.02447 0.03615 =
0.02198 -0.00021 0.01663 -0.00044
O2 4 0.536451 0.305016 0.583476 11.00000 0.02338 0.03146 =
0.01526 -0.00522 0.00940 -0.00096
O3 4 0.341750 0.455640 0.223493 11.00000 0.02467 0.02089 =
0.02648 0.00380 -0.00125 0.00118
O4 4 0.456829 0.579169 0.288374 11.00000 0.02861 0.01524 =
0.01644 0.00269 0.00931 -0.00348
O5 4 0.464933 -0.134545 0.304055 11.00000 0.02494 0.01566 =
0.02690 -0.00630 0.01329 -0.00256
O6 4 0.577198 -0.002858 0.346140 11.00000 0.02395 0.02138 =
0.04271 -0.00831 0.02171 -0.00183
O7 4 0.322632 0.331480 0.539087 11.00000 0.02033 0.05289 =
0.02707 -0.00506 0.00903 0.00732
AFIX 3
H00E 2 0.350462 0.317568 0.581392 11.00000 -1.50000
H00F 2 0.291147 0.354733 0.541452 11.00000 -1.50000
AFIX 0
O8 4 0.282799 0.040681 0.465588 11.00000 0.03749 0.02472 =
0.02971 -0.00074 0.01823 -0.00228
AFIX 3
H00C 2 0.286765 0.003240 0.502261 11.00000 -1.50000
H00D 2 0.272742 -0.023573 0.436200 11.00000 -1.50000
AFIX 0
O9 4 0.250881 0.325546 0.391876 11.00000 0.03798 0.03878 =
0.02641 -0.00256 0.01088 0.01543
AFIX 3
H00G 2 0.222223 0.298288 0.352207 11.00000 -1.50000
H00H 2 0.237199 0.398879 0.399040 11.00000 -1.50000
AFIX 0
O10 4 0.577872 0.720997 0.335670 11.00000 0.02539 0.01828 =
0.01791 -0.00146 0.01129 -0.00099
AFIX 3
H00A 2 0.578172 0.803427 0.323940 11.00000 -1.50000
H00B 2 0.566542 0.676297 0.297930 11.00000 -1.50000
AFIX 0
O11 4 0.339327 0.737251 0.240991 11.00000 0.02309 0.02425 =
0.03573 -0.00240 0.01166 -0.00016
AFIX 3
H00O 2 0.349228 0.659621 0.233194 11.00000 -1.50000
H00P 2 0.373327 0.779521 0.263440 11.00000 -1.50000
AFIX 0
O12 4 0.321252 0.666591 0.351827 11.00000 0.03071 0.08730 =
0.02843 0.00157 0.00960 -0.00305
AFIX 3
H00S 2 0.326163 0.685011 0.317356 11.00000 -1.50000
H00T 2 0.356921 0.676047 0.387626 11.00000 -1.50000
AFIX 0
O13 4 0.253294 0.306292 0.115150 11.00000 0.03189 0.03859 =
0.02131 -0.00169 0.00342 -0.00103
AFIX 3
H00Q 2 0.231203 0.261120 0.127006 11.00000 -1.50000
H00R 2 0.281584 0.340185 0.153255 11.00000 -1.50000
AFIX 0
O14 4 0.699933 0.067201 0.412198 11.00000 0.02619 0.03504 =
0.03183 0.00346 0.01534 0.00281
AFIX 3
H00M 2 0.660923 0.069494 0.386320 11.00000 -1.50000
H00N 2 0.712163 0.140947 0.403385 11.00000 -1.50000
AFIX 0
N1 3 0.414628 0.222793 0.421620 11.00000 0.01292 0.01980 =
0.01600 -0.00014 0.00728 -0.00018
N2 3 0.528621 0.243325 0.478734 11.00000 0.01275 0.01721 =
0.01410 0.00047 0.00617 0.00007
N3 3 0.393316 0.274062 0.293240 11.00000 0.01526 0.01636 =
0.01324 -0.00057 0.00426 -0.00396
N4 3 0.484535 0.415072 0.371558 11.00000 0.01526 0.01295 =
0.01399 -0.00032 0.00578 -0.00135
N5 3 0.445182 0.043257 0.355749 11.00000 0.01801 0.01384 =
0.02114 -0.00149 0.01133 -0.00278
N6 3 0.530745 0.180959 0.362416 11.00000 0.01626 0.01442 =
0.01817 -0.00242 0.01071 -0.00245
N7 3 0.355139 0.163789 0.387450 11.00000 0.01456 0.02143 =
0.02221 -0.00009 0.01008 -0.00258
N8 3 0.586158 0.304744 0.500122 11.00000 0.01401 0.01815 =
0.01504 -0.00081 0.00566 -0.00076
N9 3 0.337310 0.204693 0.269722 11.00000 0.01517 0.02137 =
0.01608 -0.00115 0.00546 -0.00376
N10 3 0.545005 0.467208 0.403840 11.00000 0.01561 0.01518 =
0.01727 -0.00170 0.00783 -0.00267
N11 3 0.384916 -0.005115 0.329327 11.00000 0.01793 0.02032 =
0.02193 -0.00247 0.01095 -0.00368
N12 3 0.586999 0.251840 0.392900 11.00000 0.01662 0.01720 =
0.01969 -0.00218 0.01075 -0.00347
C1 1 0.441387 0.226316 0.490523 11.00000 0.01927 0.01375 =
0.01737 0.00000 0.01082 0.00287
C2 1 0.508451 0.262388 0.523393 11.00000 0.01933 0.01514 =
0.01351 0.00288 0.00830 0.00447
C3 1 0.387479 0.399443 0.270934 11.00000 0.02137 0.01811 =
0.01289 -0.00100 0.00665 0.00050
C4 1 0.446900 0.474781 0.311302 11.00000 0.02194 0.01398 =
0.01461 -0.00156 0.01021 0.00167
C5 1 0.477407 -0.024675 0.333103 11.00000 0.01984 0.01522 =
0.01440 0.00106 0.00848 0.00056
C6 1 0.534708 0.052436 0.348057 11.00000 0.01914 0.01671 =
0.01483 -0.00060 0.00943 0.00007
C7 1 0.316304 0.226981 0.319281 11.00000 0.01438 0.02545 =
0.02205 0.00033 0.00796 0.00003
AFIX 23
H01A 2 0.274787 0.191914 0.299432 11.00000 -1.20000
H01B 2 0.314716 0.323597 0.325917 11.00000 -1.20000
AFIX 0
C8 1 0.576497 0.446814 0.479115 11.00000 0.01770 0.01579 =
0.01508 -0.00327 0.00511 -0.00254
AFIX 23
H00I 2 0.552640 0.489220 0.497301 11.00000 -1.20000
H00J 2 0.616152 0.491800 0.500196 11.00000 -1.20000
AFIX 0
C9 1 0.344534 0.061841 0.262408 11.00000 0.02132 0.02280 =
0.01983 -0.00512 0.00850 -0.00684
AFIX 23
H01C 2 0.361326 0.049488 0.231784 11.00000 -1.20000
H01D 2 0.304373 0.018984 0.240460 11.00000 -1.20000
AFIX 0
C10 1 0.578159 0.394032 0.374802 11.00000 0.02179 0.01750 =
0.02082 -0.00023 0.01323 -0.00361
AFIX 23
H00K 2 0.555332 0.402670 0.324251 11.00000 -1.20000
H00L 2 0.618074 0.436027 0.391778 11.00000 -1.20000
AFIX 0
C11 1 0.363103 0.019588 0.377647 11.00000 0.02132 0.02070 =
0.02509 0.00051 0.01433 -0.00466
AFIX 23
H01G 2 0.392110 -0.019496 0.422652 11.00000 -1.20000
H01H 2 0.323982 -0.026181 0.360628 11.00000 -1.20000
AFIX 0
C12 1 0.617771 0.236427 0.469035 11.00000 0.01483 0.01968 =
0.02069 0.00126 0.00843 0.00237
AFIX 23
H01E 2 0.620862 0.140837 0.480263 11.00000 -1.20000
H01F 2 0.659266 0.272030 0.489694 11.00000 -1.20000
AFIX 0
HKLF 4
REM shi_4951_igfr_auto_a.res in C2/c
REM wR2 = 0.0856, GooF = S = 1.047, Restrained GooF = 1.048 for all data
REM R1 = 0.0345 for 4704 Fo > 4sig(Fo) and 0.0453 for all 5611 data
REM 370 parameters refined using 3 restraints
END
WGHT 0.0346 4.9222
REM Instructions for potential hydrogen bonds
HTAB O7 O10_$2
HTAB O7 O8_$4
HTAB O8 O14_$5
HTAB O8 O13_$6
HTAB O9 O11_$6
HTAB O9 O14_$7
HTAB O10 O5_$8
HTAB O10 O6_$3
HTAB O10 O4_$9
HTAB O11 O3
HTAB O11 O4
HTAB O11 O5_$3
HTAB O11 N11_$3
HTAB O12 O11
HTAB O12 O2_$2
HTAB O12 N8_$2
HTAB O13 O12_$6
HTAB O13 O3
HTAB O13 N9
HTAB O14 O6
HTAB O14 N12
HTAB O14 O13_$9
HTAB C7 O11_$6
REM Highest difference peak 0.360, deepest hole -0.501, 1-sigma level 0.077
Q1 1 0.5049 0.0182 0.3428 11.00000 0.05 0.36
Q2 1 0.3647 0.2266 0.2796 11.00000 0.05 0.34
Q3 1 0.2897 0.1167 0.4429 11.00000 0.05 0.33
Q4 1 0.3081 0.2572 0.5417 11.00000 0.05 0.30
Q5 1 0.4159 0.4500 0.2883 11.00000 0.05 0.29
;
_shelx_res_checksum 33976
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe1 0.46624(2) 0.22908(3) 0.38076(2) 0.01262(8) Uani d 1 . .
Li Li1 0.31903(16) 0.2166(4) 0.4662(2) 0.0285(8) Uani d 1 . .
Li Li2 0.51611(16) 0.6998(4) 0.36559(18) 0.0247(8) Uani d 1 . .
O O1 0.41814(6) 0.20924(15) 0.52715(7) 0.0253(3) Uani d 1 . .
O O2 0.53645(6) 0.30502(15) 0.58348(7) 0.0235(3) Uani d 1 . .
O O3 0.34175(7) 0.45564(14) 0.22349(8) 0.0304(4) Uani d 1 . .
O O4 0.45683(6) 0.57917(13) 0.28837(7) 0.0210(3) Uani d 1 . .
O O5 0.46493(6) -0.13454(14) 0.30406(7) 0.0224(3) Uani d 1 . .
O O6 0.57720(6) -0.00286(15) 0.34614(8) 0.0271(3) Uani d 1 . .
O O7 0.32263(7) 0.33148(17) 0.53909(8) 0.0347(4) Uani d 1 . .
H H00E 0.350462 0.317568 0.581392 0.052 Uiso d 1 . .
H H00F 0.291147 0.354733 0.541452 0.052 Uiso d 1 . .
O O8 0.28280(7) 0.04068(15) 0.46559(8) 0.0301(4) Uani d 1 . .
H H00C 0.286765 0.003240 0.502261 0.045 Uiso d 1 . .
H H00D 0.272742 -0.023573 0.436200 0.045 Uiso d 1 . .
O O9 0.25088(7) 0.32555(17) 0.39188(8) 0.0368(4) Uani d 1 . .
H H00G 0.222223 0.298288 0.352207 0.055 Uiso d 1 . .
H H00H 0.237199 0.398879 0.399040 0.055 Uiso d 1 . .
O O10 0.57787(6) 0.72100(14) 0.33567(7) 0.0204(3) Uani d 1 . .
H H00A 0.578172 0.803427 0.323940 0.031 Uiso d 1 . .
H H00B 0.566542 0.676297 0.297930 0.031 Uiso d 1 . .
O O11 0.33933(7) 0.73725(15) 0.24099(8) 0.0291(3) Uani d 1 . .
H H00O 0.349228 0.659621 0.233194 0.044 Uiso d 1 . .
H H00P 0.373327 0.779521 0.263440 0.044 Uiso d 1 . .
O O12 0.32125(8) 0.6666(2) 0.35183(9) 0.0512(5) Uani d 1 . .
H H00S 0.326163 0.685011 0.317356 0.077 Uiso d 1 . .
H H00T 0.356921 0.676047 0.387626 0.077 Uiso d 1 . .
O O13 0.25329(7) 0.30629(16) 0.11515(8) 0.0351(4) Uani d 1 . .
H H00Q 0.231203 0.261120 0.127006 0.053 Uiso d 1 . .
H H00R 0.281584 0.340185 0.153255 0.053 Uiso d 1 . .
O O14 0.69993(7) 0.06720(16) 0.41220(8) 0.0307(4) Uani d 1 . .
H H00M 0.660923 0.069494 0.386320 0.046 Uiso d 1 . .
H H00N 0.712163 0.140947 0.403385 0.046 Uiso d 1 . .
N N1 0.41463(7) 0.22279(16) 0.42162(8) 0.0162(3) Uani d 1 . .
N N2 0.52862(7) 0.24332(15) 0.47873(8) 0.0150(3) Uani d 1 . .
N N3 0.39332(7) 0.27406(16) 0.29324(8) 0.0163(3) Uani d 1 . .
N N4 0.48454(7) 0.41507(15) 0.37156(8) 0.0148(3) Uani d 1 . .
N N5 0.44518(7) 0.04326(16) 0.35575(8) 0.0170(3) Uani d 1 . .
N N6 0.53075(7) 0.18096(16) 0.36242(8) 0.0154(3) Uani d 1 . .
N N7 0.35514(7) 0.16379(17) 0.38745(8) 0.0190(3) Uani d 1 . .
N N8 0.58616(7) 0.30474(16) 0.50012(8) 0.0165(3) Uani d 1 . .
N N9 0.33731(7) 0.20469(16) 0.26972(8) 0.0186(3) Uani d 1 . .
N N10 0.54501(7) 0.46721(15) 0.40384(8) 0.0162(3) Uani d 1 . .
N N11 0.38492(7) -0.00511(17) 0.32933(8) 0.0197(3) Uani d 1 . .
N N12 0.58700(7) 0.25184(16) 0.39290(8) 0.0171(3) Uani d 1 . .
C C1 0.44139(8) 0.22632(19) 0.49052(10) 0.0161(4) Uani d 1 . .
C C2 0.50845(8) 0.26239(19) 0.52339(9) 0.0160(4) Uani d 1 . .
C C3 0.38748(9) 0.39944(19) 0.27093(9) 0.0184(4) Uani d 1 . .
C C4 0.44690(8) 0.47478(19) 0.31130(9) 0.0164(4) Uani d 1 . .
C C5 0.47741(8) -0.02467(19) 0.33310(9) 0.0165(4) Uani d 1 . .
C C6 0.53471(8) 0.05244(19) 0.34806(9) 0.0165(4) Uani d 1 . .
C C7 0.31630(9) 0.2270(2) 0.31928(10) 0.0212(4) Uani d 1 . .
H H01A 0.274787 0.191914 0.299432 0.025 Uiso calc 1 . .
H H01B 0.314716 0.323597 0.325917 0.025 Uiso calc 1 . .
C C8 0.57650(8) 0.44681(19) 0.47912(9) 0.0176(4) Uani d 1 . .
H H00I 0.552640 0.489220 0.497301 0.021 Uiso calc 1 . .
H H00J 0.616152 0.491800 0.500196 0.021 Uiso calc 1 . .
C C9 0.34453(9) 0.0618(2) 0.26241(10) 0.0222(4) Uani d 1 . .
H H01C 0.361326 0.049488 0.231784 0.027 Uiso calc 1 . .
H H01D 0.304373 0.018984 0.240460 0.027 Uiso calc 1 . .
C C10 0.57816(9) 0.39403(19) 0.37480(10) 0.0189(4) Uani d 1 . .
H H00K 0.555332 0.402670 0.324251 0.023 Uiso calc 1 . .
H H00L 0.618074 0.436027 0.391778 0.023 Uiso calc 1 . .
C C11 0.36310(9) 0.0196(2) 0.37765(10) 0.0212(4) Uani d 1 . .
H H01G 0.392110 -0.019496 0.422652 0.025 Uiso calc 1 . .
H H01H 0.323982 -0.026181 0.360628 0.025 Uiso calc 1 . .
C C12 0.61777(8) 0.2364(2) 0.46903(10) 0.0186(4) Uani d 1 . .
H H01E 0.620862 0.140837 0.480263 0.022 Uiso calc 1 . .
H H01F 0.659266 0.272030 0.489694 0.022 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.01409(13) 0.01225(15) 0.01214(13) -0.00028(10) 0.00707(11) -0.00015(10)
Li1 0.0260(18) 0.031(2) 0.032(2) -0.0012(16) 0.0170(17) -0.0024(16)
Li2 0.0267(18) 0.025(2) 0.0242(18) -0.0035(15) 0.0143(16) -0.0052(14)
O1 0.0245(7) 0.0362(9) 0.0220(7) -0.0004(6) 0.0166(7) -0.0002(6)
O2 0.0234(7) 0.0315(9) 0.0153(7) -0.0010(6) 0.0094(6) -0.0052(6)
O3 0.0247(8) 0.0209(8) 0.0265(8) 0.0012(6) -0.0012(7) 0.0038(6)
O4 0.0286(7) 0.0152(7) 0.0164(7) -0.0035(6) 0.0093(6) 0.0027(5)
O5 0.0249(7) 0.0157(8) 0.0269(8) -0.0026(6) 0.0133(7) -0.0063(6)
O6 0.0240(7) 0.0214(8) 0.0427(9) -0.0018(6) 0.0217(7) -0.0083(7)
O7 0.0203(7) 0.0529(11) 0.0271(8) 0.0073(7) 0.0090(7) -0.0051(7)
O8 0.0375(9) 0.0247(9) 0.0297(8) -0.0023(7) 0.0182(8) -0.0007(6)
O9 0.0380(9) 0.0388(10) 0.0264(8) 0.0154(8) 0.0109(8) -0.0026(7)
O10 0.0254(7) 0.0183(7) 0.0179(7) -0.0010(6) 0.0113(6) -0.0015(5)
O11 0.0231(7) 0.0243(8) 0.0357(9) -0.0002(6) 0.0117(7) -0.0024(7)
O12 0.0307(9) 0.0873(15) 0.0284(9) -0.0030(10) 0.0096(8) 0.0016(9)
O13 0.0319(8) 0.0386(10) 0.0213(8) -0.0010(7) 0.0034(7) -0.0017(7)
O14 0.0262(8) 0.0350(9) 0.0318(8) 0.0028(7) 0.0153(7) 0.0035(7)
N1 0.0129(7) 0.0198(9) 0.0160(8) -0.0002(6) 0.0073(7) -0.0001(6)
N2 0.0128(7) 0.0172(9) 0.0141(8) 0.0001(6) 0.0062(7) 0.0005(6)
N3 0.0153(7) 0.0164(9) 0.0132(8) -0.0040(6) 0.0043(7) -0.0006(6)
N4 0.0153(7) 0.0130(8) 0.0140(8) -0.0013(6) 0.0058(7) -0.0003(6)
N5 0.0180(8) 0.0138(9) 0.0211(8) -0.0028(6) 0.0113(7) -0.0015(6)
N6 0.0163(7) 0.0144(8) 0.0182(8) -0.0024(6) 0.0107(7) -0.0024(6)
N7 0.0146(7) 0.0214(9) 0.0222(8) -0.0026(6) 0.0101(7) -0.0001(7)
N8 0.0140(7) 0.0182(9) 0.0150(8) -0.0008(6) 0.0057(7) -0.0008(6)
N9 0.0152(8) 0.0214(9) 0.0161(8) -0.0038(6) 0.0055(7) -0.0012(6)
N10 0.0156(7) 0.0152(9) 0.0173(8) -0.0027(6) 0.0078(7) -0.0017(6)
N11 0.0179(8) 0.0203(9) 0.0219(8) -0.0037(7) 0.0109(7) -0.0025(7)
N12 0.0166(8) 0.0172(9) 0.0197(8) -0.0035(6) 0.0107(7) -0.0022(6)
C1 0.0193(9) 0.0138(10) 0.0174(9) 0.0029(7) 0.0108(8) 0.0000(7)
C2 0.0193(9) 0.0151(10) 0.0135(9) 0.0045(7) 0.0083(8) 0.0029(7)
C3 0.0214(9) 0.0181(11) 0.0129(9) 0.0005(8) 0.0067(8) -0.0010(7)
C4 0.0219(9) 0.0140(10) 0.0146(9) 0.0017(7) 0.0102(8) -0.0016(7)
C5 0.0198(9) 0.0152(10) 0.0144(9) 0.0006(7) 0.0085(8) 0.0011(7)
C6 0.0191(9) 0.0167(10) 0.0148(9) 0.0001(7) 0.0094(8) -0.0006(7)
C7 0.0144(9) 0.0254(11) 0.0220(10) 0.0000(8) 0.0080(8) 0.0003(8)
C8 0.0177(9) 0.0158(10) 0.0151(9) -0.0025(7) 0.0051(8) -0.0033(7)
C9 0.0213(10) 0.0228(11) 0.0198(10) -0.0068(8) 0.0085(9) -0.0051(8)
C10 0.0218(9) 0.0175(11) 0.0208(10) -0.0036(8) 0.0132(9) -0.0002(8)
C11 0.0213(10) 0.0207(11) 0.0251(10) -0.0047(8) 0.0143(9) 0.0005(8)
C12 0.0148(9) 0.0197(11) 0.0207(10) 0.0024(7) 0.0084(8) 0.0013(8)
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'
Li Li -0.0003 0.0001 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Fe1 N6 . . 80.87(6) ?
N5 Fe1 N1 . . 87.19(7) ?
N6 Fe1 N1 . . 159.22(7) ?
N5 Fe1 N4 . . 158.28(7) ?
N6 Fe1 N4 . . 86.67(7) ?
N1 Fe1 N4 . . 109.51(7) ?
N5 Fe1 N3 . . 86.93(7) ?
N6 Fe1 N3 . . 108.74(7) ?
N1 Fe1 N3 . . 87.37(7) ?
N4 Fe1 N3 . . 80.29(6) ?
N5 Fe1 N2 . . 110.08(7) ?
N6 Fe1 N2 . . 87.75(6) ?
N1 Fe1 N2 . . 80.43(6) ?
N4 Fe1 N2 . . 86.97(6) ?
N3 Fe1 N2 . . 158.35(7) ?
O7 Li1 O8 . . 110.66(19) ?
O7 Li1 O9 . . 91.73(17) ?
O8 Li1 O9 . . 105.70(18) ?
O7 Li1 O1 . . 86.84(15) ?
O8 Li1 O1 . . 111.20(18) ?
O9 Li1 O1 . . 141.0(2) ?
O7 Li1 N7 . . 149.1(2) ?
O8 Li1 N7 . . 98.46(16) ?
O9 Li1 N7 . . 90.03(15) ?
O1 Li1 N7 . . 72.83(12) ?
O10 Li2 O4 . . 98.61(16) ?
O10 Li2 O5 . 1_565 91.62(15) ?
O4 Li2 O5 . 1_565 87.79(15) ?
O10 Li2 O2 . 5_666 168.6(2) ?
O4 Li2 O2 . 5_666 92.56(15) ?
O5 Li2 O2 1_565 5_666 91.13(14) ?
O10 Li2 O1 . 5_666 91.53(14) ?
O4 Li2 O1 . 5_666 163.8(2) ?
O5 Li2 O1 1_565 5_666 104.64(15) ?
O2 Li2 O1 5_666 5_666 77.06(12) ?
O10 Li2 N10 . . 93.96(15) ?
O4 Li2 N10 . . 72.34(12) ?
O5 Li2 N10 1_565 . 159.95(18) ?
O2 Li2 N10 5_666 . 87.18(13) ?
O1 Li2 N10 5_666 . 94.45(14) ?
O10 Li2 C4 . . 112.06(15) ?
O4 Li2 C4 . . 25.02(7) ?
O5 Li2 C4 1_565 . 107.80(15) ?
O2 Li2 C4 5_666 . 77.53(12) ?
O1 Li2 C4 5_666 . 138.76(16) ?
N10 Li2 C4 . . 52.36(9) ?
C1 O1 Li1 . . 111.59(16) ?
C1 O1 Li2 . 5_666 107.21(15) ?
Li1 O1 Li2 . 5_666 129.77(15) ?
C2 O2 Li2 . 5_666 113.40(15) ?
C4 O4 Li2 . . 111.52(16) ?
C5 O5 Li2 . 1_545 116.16(15) ?
Li1 O7 H00E . . 119.2 ?
Li1 O7 H00F . . 123.7 ?
H00E O7 H00F . . 104.5 ?
Li1 O8 H00C . . 123.3 ?
Li1 O8 H00D . . 128.7 ?
H00C O8 H00D . . 104.5 ?
Li1 O9 H00G . . 127.6 ?
Li1 O9 H00H . . 124.6 ?
H00G O9 H00H . . 104.5 ?
Li2 O10 H00A . . 109.3 ?
Li2 O10 H00B . . 109.8 ?
H00A O10 H00B . . 104.2 ?
H00O O11 H00P . . 104.5 ?
H00S O12 H00T . . 104.5 ?
H00Q O13 H00R . . 104.5 ?
H00M O14 H00N . . 104.5 ?
C1 N1 N7 . . 114.41(15) ?
C1 N1 Fe1 . . 118.07(12) ?
N7 N1 Fe1 . . 122.96(11) ?
C2 N2 N8 . . 113.54(15) ?
C2 N2 Fe1 . . 116.37(12) ?
N8 N2 Fe1 . . 121.41(11) ?
C3 N3 N9 . . 114.73(15) ?
C3 N3 Fe1 . . 117.61(12) ?
N9 N3 Fe1 . . 121.70(12) ?
C4 N4 N10 . . 112.84(15) ?
C4 N4 Fe1 . . 116.34(12) ?
N10 N4 Fe1 . . 123.19(11) ?
C5 N5 N11 . . 113.94(15) ?
C5 N5 Fe1 . . 117.46(13) ?
N11 N5 Fe1 . . 122.00(12) ?
C6 N6 N12 . . 114.37(15) ?
C6 N6 Fe1 . . 117.50(12) ?
N12 N6 Fe1 . . 121.81(11) ?
N1 N7 C7 . . 110.58(15) ?
N1 N7 C11 . . 106.97(14) ?
C7 N7 C11 . . 109.38(15) ?
N1 N7 Li1 . . 101.98(13) ?
C7 N7 Li1 . . 110.93(14) ?
C11 N7 Li1 . . 116.64(14) ?
N2 N8 C12 . . 110.73(14) ?
N2 N8 C8 . . 109.18(14) ?
C12 N8 C8 . . 109.81(15) ?
N3 N9 C9 . . 111.01(15) ?
N3 N9 C7 . . 108.86(14) ?
C9 N9 C7 . . 110.30(16) ?
N4 N10 C8 . . 110.79(14) ?
N4 N10 C10 . . 107.59(14) ?
C8 N10 C10 . . 109.30(14) ?
N4 N10 Li2 . . 96.45(13) ?
C8 N10 Li2 . . 115.13(14) ?
C10 N10 Li2 . . 116.61(14) ?
N5 N11 C11 . . 111.48(15) ?
N5 N11 C9 . . 108.65(15) ?
C11 N11 C9 . . 110.05(15) ?
N6 N12 C10 . . 111.91(15) ?
N6 N12 C12 . . 108.65(14) ?
C10 N12 C12 . . 109.73(15) ?
O1 C1 N1 . . 128.60(18) ?
O1 C1 C2 . . 120.30(17) ?
N1 C1 C2 . . 111.04(16) ?
O2 C2 N2 . . 128.98(18) ?
O2 C2 C1 . . 119.85(16) ?
N2 C2 C1 . . 111.16(16) ?
O3 C3 N3 . . 128.68(18) ?
O3 C3 C4 . . 120.46(17) ?
N3 C3 C4 . . 110.85(16) ?
O4 C4 N4 . . 126.82(18) ?
O4 C4 C3 . . 121.36(17) ?
N4 C4 C3 . . 111.81(16) ?
O4 C4 Li2 . . 43.45(12) ?
N4 C4 Li2 . . 86.89(13) ?
C3 C4 Li2 . . 154.14(15) ?
O5 C5 N5 . . 127.19(18) ?
O5 C5 C6 . . 121.85(17) ?
N5 C5 C6 . . 110.96(16) ?
O6 C6 N6 . . 127.65(18) ?
O6 C6 C5 . . 121.43(17) ?
N6 C6 C5 . . 110.92(15) ?
N9 C7 N7 . . 113.96(15) ?
N9 C7 H01A . . 108.8 ?
N7 C7 H01A . . 108.8 ?
N9 C7 H01B . . 108.8 ?
N7 C7 H01B . . 108.8 ?
H01A C7 H01B . . 107.7 ?
N10 C8 N8 . . 113.91(15) ?
N10 C8 H00I . . 108.8 ?
N8 C8 H00I . . 108.8 ?
N10 C8 H00J . . 108.8 ?
N8 C8 H00J . . 108.8 ?
H00I C8 H00J . . 107.7 ?
N9 C9 N11 . . 113.01(16) ?
N9 C9 H01C . . 109.0 ?
N11 C9 H01C . . 109.0 ?
N9 C9 H01D . . 109.0 ?
N11 C9 H01D . . 109.0 ?
H01C C9 H01D . . 107.8 ?
N12 C10 N10 . . 113.43(15) ?
N12 C10 H00K . . 108.9 ?
N10 C10 H00K . . 108.9 ?
N12 C10 H00L . . 108.9 ?
N10 C10 H00L . . 108.9 ?
H00K C10 H00L . . 107.7 ?
N11 C11 N7 . . 113.76(15) ?
N11 C11 H01G . . 108.8 ?
N7 C11 H01G . . 108.8 ?
N11 C11 H01H . . 108.8 ?
N7 C11 H01H . . 108.8 ?
H01G C11 H01H . . 107.7 ?
N8 C12 N12 . . 113.46(15) ?
N8 C12 H01E . . 108.9 ?
N12 C12 H01E . . 108.9 ?
N8 C12 H01F . . 108.9 ?
N12 C12 H01F . . 108.9 ?
H01E C12 H01F . . 107.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 N5 . 1.9340(16) ?
Fe1 N6 . 1.9398(15) ?
Fe1 N1 . 1.9405(15) ?
Fe1 N4 . 1.9504(15) ?
Fe1 N3 . 1.9516(16) ?
Fe1 N2 . 1.9572(15) ?
Li1 O7 . 1.957(4) ?
Li1 O8 . 1.979(4) ?
Li1 O9 . 2.011(4) ?
Li1 O1 . 2.178(4) ?
Li1 N7 . 2.419(4) ?
Li2 O10 . 2.003(4) ?
Li2 O4 . 2.020(4) ?
Li2 O5 1_565 2.125(4) ?
Li2 O2 5_666 2.148(4) ?
Li2 O1 5_666 2.308(4) ?
Li2 N10 . 2.456(4) ?
Li2 C4 . 2.732(4) ?
O1 C1 . 1.239(2) ?
O2 C2 . 1.236(2) ?
O3 C3 . 1.244(2) ?
O4 C4 . 1.242(2) ?
O5 C5 . 1.232(2) ?
O6 C6 . 1.232(2) ?
O7 H00E . 0.8601 ?
O7 H00F . 0.8598 ?
O8 H00C . 0.8596 ?
O8 H00D . 0.8599 ?
O9 H00G . 0.8602 ?
O9 H00H . 0.8595 ?
O10 H00A . 0.8651 ?
O10 H00B . 0.8656 ?
O11 H00O . 0.8595 ?
O11 H00P . 0.8598 ?
O12 H00S . 0.8604 ?
O12 H00T . 0.8600 ?
O13 H00Q . 0.8595 ?
O13 H00R . 0.8601 ?
O14 H00M . 0.8600 ?
O14 H00N . 0.8599 ?
N1 C1 . 1.334(2) ?
N1 N7 . 1.432(2) ?
N2 C2 . 1.346(2) ?
N2 N8 . 1.427(2) ?
N3 C3 . 1.328(3) ?
N3 N9 . 1.424(2) ?
N4 C4 . 1.336(2) ?
N4 N10 . 1.426(2) ?
N5 C5 . 1.343(2) ?
N5 N11 . 1.420(2) ?
N6 C6 . 1.339(2) ?
N6 N12 . 1.424(2) ?
N7 C7 . 1.476(3) ?
N7 C11 . 1.486(3) ?
N8 C12 . 1.468(2) ?
N8 C8 . 1.476(2) ?
N9 C9 . 1.458(3) ?
N9 C7 . 1.469(2) ?
N10 C8 . 1.469(2) ?
N10 C10 . 1.489(2) ?
N11 C11 . 1.462(2) ?
N11 C9 . 1.480(3) ?
N12 C10 . 1.462(2) ?
N12 C12 . 1.480(2) ?
C1 C2 . 1.520(3) ?
C3 C4 . 1.512(3) ?
C5 C6 . 1.528(3) ?
C7 H01A . 0.9800 ?
C7 H01B . 0.9800 ?
C8 H00I . 0.9800 ?
C8 H00J . 0.9800 ?
C9 H01C . 0.9800 ?
C9 H01D . 0.9800 ?
C10 H00K . 0.9800 ?
C10 H00L . 0.9800 ?
C11 H01G . 0.9800 ?
C11 H01H . 0.9800 ?
C12 H01E . 0.9800 ?
C12 H01F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H00E O10 5_666 0.86 1.87 2.715(2) 166.8 yes
O7 H00F O8 7_556 0.86 2.08 2.921(2) 164.1 yes
O8 H00C O14 5_656 0.86 1.90 2.759(2) 175.1 yes
O8 H00D O13 4_545 0.86 1.97 2.812(2) 166.5 yes
O9 H00G O11 4_545 0.86 1.97 2.827(2) 176.0 yes
O9 H00H O14 3_455 0.86 2.02 2.881(2) 176.6 yes
O10 H00A O6 1_565 0.87 2.00 2.768(2) 147.3 yes
O10 H00B O4 2_655 0.87 1.97 2.8301(18) 177.7 yes
O11 H00O O3 . 0.86 2.05 2.844(2) 153.9 yes
O12 H00S O11 . 0.86 1.97 2.828(2) 176.7 yes
O13 H00Q O12 4_545 0.86 1.88 2.736(3) 176.5 yes
O13 H00R O3 . 0.86 1.93 2.767(2) 165.1 yes
O14 H00M O6 . 0.86 1.98 2.784(2) 154.8 yes
O14 H00N O13 2_655 0.86 2.01 2.867(2) 175.7 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N7 C7 . . . . 147.87(16) ?
Fe1 N1 N7 C7 . . . . -56.60(19) ?
C1 N1 N7 C11 . . . . -93.11(18) ?
Fe1 N1 N7 C11 . . . . 62.43(18) ?
C1 N1 N7 Li1 . . . . 29.85(19) ?
Fe1 N1 N7 Li1 . . . . -174.61(12) ?
C2 N2 N8 C12 . . . . 155.31(15) ?
Fe1 N2 N8 C12 . . . . -58.22(18) ?
C2 N2 N8 C8 . . . . -83.67(18) ?
Fe1 N2 N8 C8 . . . . 62.80(17) ?
C3 N3 N9 C9 . . . . 149.01(16) ?
Fe1 N3 N9 C9 . . . . -58.87(18) ?
C3 N3 N9 C7 . . . . -89.40(19) ?
Fe1 N3 N9 C7 . . . . 62.73(18) ?
C4 N4 N10 C8 . . . . 154.71(15) ?
Fe1 N4 N10 C8 . . . . -57.00(18) ?
C4 N4 N10 C10 . . . . -85.87(17) ?
Fe1 N4 N10 C10 . . . . 62.42(17) ?
C4 N4 N10 Li2 . . . . 34.70(17) ?
Fe1 N4 N10 Li2 . . . . -177.01(12) ?
C5 N5 N11 C11 . . . . 151.14(16) ?
Fe1 N5 N11 C11 . . . . -58.11(19) ?
C5 N5 N11 C9 . . . . -87.42(19) ?
Fe1 N5 N11 C9 . . . . 63.32(18) ?
C6 N6 N12 C10 . . . . 149.74(16) ?
Fe1 N6 N12 C10 . . . . -58.92(18) ?
C6 N6 N12 C12 . . . . -88.94(18) ?
Fe1 N6 N12 C12 . . . . 62.40(17) ?
Li1 O1 C1 N1 . . . . -13.6(3) ?
Li2 O1 C1 N1 5_666 . . . -161.0(2) ?
Li1 O1 C1 C2 . . . . 163.46(17) ?
Li2 O1 C1 C2 5_666 . . . 16.0(2) ?
N7 N1 C1 O1 . . . . -14.7(3) ?
Fe1 N1 C1 O1 . . . . -171.54(16) ?
N7 N1 C1 C2 . . . . 168.01(15) ?
Fe1 N1 C1 C2 . . . . 11.2(2) ?
Li2 O2 C2 N2 5_666 . . . -175.26(19) ?
Li2 O2 C2 C1 5_666 . . . 6.0(2) ?
N8 N2 C2 O2 . . . . -13.0(3) ?
Fe1 N2 C2 O2 . . . . -161.26(17) ?
N8 N2 C2 C1 . . . . 165.79(15) ?
Fe1 N2 C2 C1 . . . . 17.5(2) ?
O1 C1 C2 O2 . . . . -16.8(3) ?
N1 C1 C2 O2 . . . . 160.70(17) ?
O1 C1 C2 N2 . . . . 164.26(17) ?
N1 C1 C2 N2 . . . . -18.2(2) ?
N9 N3 C3 O3 . . . . -14.3(3) ?
Fe1 N3 C3 O3 . . . . -167.66(17) ?
N9 N3 C3 C4 . . . . 166.41(15) ?
Fe1 N3 C3 C4 . . . . 13.1(2) ?
Li2 O4 C4 N4 . . . . -27.3(3) ?
Li2 O4 C4 C3 . . . . 152.74(17) ?
N10 N4 C4 O4 . . . . -12.2(3) ?
Fe1 N4 C4 O4 . . . . -162.81(15) ?
N10 N4 C4 C3 . . . . 167.76(14) ?
Fe1 N4 C4 C3 . . . . 17.16(19) ?
N10 N4 C4 Li2 . . . . -30.62(15) ?
Fe1 N4 C4 Li2 . . . . 178.77(11) ?
O3 C3 C4 O4 . . . . -18.6(3) ?
N3 C3 C4 O4 . . . . 160.73(17) ?
O3 C3 C4 N4 . . . . 161.42(18) ?
N3 C3 C4 N4 . . . . -19.2(2) ?
O3 C3 C4 Li2 . . . . 27.6(4) ?
N3 C3 C4 Li2 . . . . -153.0(3) ?
Li2 O5 C5 N5 1_545 . . . -104.0(2) ?
Li2 O5 C5 C6 1_545 . . . 75.8(2) ?
N11 N5 C5 O5 . . . . -14.6(3) ?
Fe1 N5 C5 O5 . . . . -166.75(16) ?
N11 N5 C5 C6 . . . . 165.57(15) ?
Fe1 N5 C5 C6 . . . . 13.4(2) ?
N12 N6 C6 O6 . . . . -14.4(3) ?
Fe1 N6 C6 O6 . . . . -167.09(16) ?
N12 N6 C6 C5 . . . . 165.63(14) ?
Fe1 N6 C6 C5 . . . . 13.0(2) ?
O5 C5 C6 O6 . . . . -16.4(3) ?
N5 C5 C6 O6 . . . . 163.45(18) ?
O5 C5 C6 N6 . . . . 163.53(17) ?
N5 C5 C6 N6 . . . . -16.6(2) ?
N3 N9 C7 N7 . . . . -67.7(2) ?
C9 N9 C7 N7 . . . . 54.3(2) ?
N1 N7 C7 N9 . . . . 64.7(2) ?
C11 N7 C7 N9 . . . . -52.8(2) ?
Li1 N7 C7 N9 . . . . 177.14(15) ?
N4 N10 C8 N8 . . . . 64.37(19) ?
C10 N10 C8 N8 . . . . -54.02(19) ?
Li2 N10 C8 N8 . . . . 172.47(14) ?
N2 N8 C8 N10 . . . . -67.39(19) ?
C12 N8 C8 N10 . . . . 54.19(19) ?
N3 N9 C9 N11 . . . . 66.1(2) ?
C7 N9 C9 N11 . . . . -54.7(2) ?
N5 N11 C9 N9 . . . . -67.47(19) ?
C11 N11 C9 N9 . . . . 54.8(2) ?
N6 N12 C10 N10 . . . . 65.88(19) ?
C12 N12 C10 N10 . . . . -54.8(2) ?
N4 N10 C10 N12 . . . . -65.81(19) ?
C8 N10 C10 N12 . . . . 54.6(2) ?
Li2 N10 C10 N12 . . . . -172.70(14) ?
N5 N11 C11 N7 . . . . 66.5(2) ?
C9 N11 C11 N7 . . . . -54.2(2) ?
N1 N7 C11 N11 . . . . -66.78(19) ?
C7 N7 C11 N11 . . . . 53.0(2) ?
Li1 N7 C11 N11 . . . . 179.90(15) ?
N2 N8 C12 N12 . . . . 66.67(19) ?
C8 N8 C12 N12 . . . . -54.0(2) ?
N6 N12 C12 N8 . . . . -67.94(19) ?
C10 N12 C12 N8 . . . . 54.7(2) ?