#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/64/7116403.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_7116403
loop_
_publ_author_name
'Dong-Hong Ren'
'Dan Qiu'
'Chun-Yan Pang'
'Zaijun Li'
'Zhi-Guo Gu'
_publ_section_title
;
 Chiral tetrahedral iron(II) cages: diastereoselective subcomponent
 self-assembly, structure interconversion and spin-crossover properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              788
_journal_paper_doi               10.1039/C4cc08041F
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C168 H180 Cl12 Fe4 N36, 8(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C174 H189 Cl20 Fe4 N39 O32'
_chemical_formula_weight         4271.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   31.4702(14)
_cell_length_b                   31.4702(14)
_cell_length_c                   22.296(2)
_cell_measurement_reflns_used    4062
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.18
_cell_volume                     19123(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21930
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6618
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_platon_squeeze_details
;
;
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         9566
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0639
_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)+(0.1159P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                6063
_reflns_number_total             9566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08041f2.cif
_cod_data_source_block           3S
_cod_original_sg_symbol_Hall     'R3   '
_cod_original_sg_symbol_H-M      'R3   '
_cod_database_code               7116403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
C9 C 0.2535(2) 0.2791(2) 0.8432(3) 0.0370(16) Uani 0.409(14) 1 d PDU A 1
H9A H 0.2680 0.2832 0.8842 0.044 Uiso 0.409(14) 1 calc PR A 1
C10 C 0.1546(6) 0.3347(6) 0.8548(8) 0.038(4) Uiso 0.409(14) 1 d PDU A 1
C11 C 0.1909(8) 0.3501(9) 0.8950(11) 0.077(8) Uiso 0.409(14) 1 d PDU A 1
H11A H 0.1948 0.3729 0.9254 0.093 Uiso 0.409(14) 1 calc PR A 1
C12 C 0.2234(8) 0.3315(9) 0.8911(10) 0.048(6) Uiso 0.409(14) 1 d PDU A 1
H12A H 0.2500 0.3424 0.9183 0.057 Uiso 0.409(14) 1 calc PR A 1
C13 C 0.2164(6) 0.2975(8) 0.8480(8) 0.044(6) Uiso 0.409(14) 1 d PDU A 1
C14 C 0.1825(5) 0.2866(7) 0.8041(8) 0.030(5) Uiso 0.409(14) 1 d PDU A 1
H14A H 0.1796 0.2653 0.7721 0.036 Uiso 0.409(14) 1 calc PR A 1
C15 C 0.1510(7) 0.3075(8) 0.8067(9) 0.052(5) Uiso 0.409(14) 1 d PDU A 1
H15A H 0.1284 0.3022 0.7753 0.063 Uiso 0.409(14) 1 calc PR A 1
Cl1 Cl 0.1130(3) 0.3572(3) 0.8607(5) 0.092(3) Uiso 0.409(14) 1 d PDU A 1
C16 C 0.2954(9) 0.3182(10) 0.8030(14) 0.065(11) Uiso 0.409(14) 1 d PDU A 1
H16A H 0.3208 0.3092 0.7974 0.097 Uiso 0.409(14) 1 calc PR A 1
H16B H 0.3098 0.3504 0.8224 0.097 Uiso 0.409(14) 1 calc PR A 1
H16C H 0.2820 0.3197 0.7639 0.097 Uiso 0.409(14) 1 calc PR A 1
C9' C 0.2535(2) 0.2791(2) 0.8432(3) 0.0370(16) Uani 0.591(14) 1 d PDU A 2
H9'A H 0.2633 0.2838 0.8864 0.044 Uiso 0.591(14) 1 calc PR A 2
C10' C 0.1491(5) 0.3257(5) 0.8274(6) 0.049(4) Uiso 0.591(14) 1 d PDU A 2
C11' C 0.1771(5) 0.3390(6) 0.8771(6) 0.050(4) Uiso 0.591(14) 1 d PDU A 2
H11B H 0.1725 0.3563 0.9091 0.060 Uiso 0.591(14) 1 calc PR A 2
C12' C 0.2134(7) 0.3258(7) 0.8786(8) 0.061(5) Uiso 0.591(14) 1 d PDU A 2
H12B H 0.2365 0.3374 0.9104 0.073 Uiso 0.591(14) 1 calc PR A 2
C13' C 0.2164(4) 0.2960(5) 0.8345(6) 0.037(4) Uiso 0.591(14) 1 d PDU A 2
C14' C 0.1856(5) 0.2819(5) 0.7861(7) 0.045(4) Uiso 0.591(14) 1 d PDU A 2
H14B H 0.1882 0.2627 0.7550 0.054 Uiso 0.591(14) 1 calc PR A 2
C15' C 0.1492(5) 0.2967(6) 0.7835(7) 0.065(4) Uiso 0.591(14) 1 d PDU A 2
H15B H 0.1259 0.2862 0.7518 0.078 Uiso 0.591(14) 1 calc PR A 2
Cl1' Cl 0.1071(2) 0.3475(2) 0.8249(4) 0.097(2) Uiso 0.591(14) 1 d PDU A 2
C16' C 0.2994(5) 0.3112(6) 0.8057(7) 0.031(4) Uiso 0.591(14) 1 d PDU A 2
H16D H 0.3234 0.3003 0.8115 0.047 Uiso 0.591(14) 1 calc PR A 2
H16E H 0.3138 0.3455 0.8184 0.047 Uiso 0.591(14) 1 calc PR A 2
H16F H 0.2904 0.3084 0.7632 0.047 Uiso 0.591(14) 1 calc PR A 2
C1 C 0.2219(3) 0.1486(3) 0.6579(3) 0.0393(17) Uani 1 1 d . . .
H1A H 0.2317 0.1259 0.6405 0.047 Uiso 1 1 calc R . .
H1B H 0.2512 0.1818 0.6591 0.047 Uiso 1 1 calc R . .
C2 C 0.1836(2) 0.1495(3) 0.6192(3) 0.0385(17) Uani 1 1 d . . .
H2A H 0.1545 0.1161 0.6186 0.046 Uiso 1 1 calc R . .
H2B H 0.1964 0.1573 0.5777 0.046 Uiso 1 1 calc R . .
C3 C 0.1666(2) 0.1861(2) 0.6379(3) 0.0365(16) Uani 1 1 d . . .
H3A H 0.1549 0.1794 0.6799 0.044 Uiso 1 1 calc R . .
H3B H 0.1951 0.2199 0.6363 0.044 Uiso 1 1 calc R . .
C4 C 0.1266(2) 0.1836(2) 0.5990(4) 0.0383(17) Uani 1 1 d . . .
H4A H 0.1203 0.2104 0.6101 0.046 Uiso 1 1 calc R . .
H4B H 0.1374 0.1884 0.5566 0.046 Uiso 1 1 calc R . .
C5 C 0.2086(2) 0.1611(3) 0.7672(3) 0.0352(16) Uani 1 1 d . . .
C6 C 0.1610(3) 0.0856(3) 0.7934(4) 0.0465(19) Uani 1 1 d . . .
H6A H 0.1406 0.0571 0.8165 0.056 Uiso 1 1 calc R . .
C7 C 0.1730(3) 0.0861(3) 0.7357(3) 0.0404(17) Uani 1 1 d . . .
H7A H 0.1617 0.0580 0.7107 0.048 Uiso 1 1 calc R . .
C8 C 0.2357(2) 0.2134(3) 0.7769(3) 0.0327(15) Uani 1 1 d . A .
H8A H 0.2556 0.2359 0.7468 0.039 Uiso 1 1 calc R . .
C17 C 0.0652(2) 0.0959(2) 0.5686(3) 0.0265(14) Uani 1 1 d . . .
C18 C 0.0137(2) 0.0740(2) 0.6421(3) 0.0316(15) Uani 1 1 d . . .
H18A H -0.0137 0.0548 0.6672 0.038 Uiso 1 1 calc R . .
C19 C 0.0489(2) 0.1217(2) 0.6519(3) 0.0319(15) Uani 1 1 d . . .
H19A H 0.0509 0.1414 0.6854 0.038 Uiso 1 1 calc R . .
C20 C 0.0860(3) 0.0895(3) 0.5157(3) 0.0335(16) Uani 1 1 d . . .
H20A H 0.1149 0.1147 0.4972 0.040 Uiso 1 1 calc R . .
C21 C 0.0795(2) 0.0293(2) 0.4422(3) 0.0311(15) Uani 1 1 d . . .
H21A H 0.0504 0.0052 0.4185 0.037 Uiso 1 1 calc R . .
C22 C 0.1535(3) -0.0457(3) 0.5010(4) 0.048(2) Uani 1 1 d . . .
C23 C 0.1602(3) -0.0052(3) 0.5336(4) 0.0449(18) Uani 1 1 d . . .
H23A H 0.1804 0.0053 0.5683 0.054 Uiso 1 1 calc R . .
C24 C 0.1362(2) 0.0196(3) 0.5139(3) 0.0366(16) Uani 1 1 d . . .
H24A H 0.1408 0.0479 0.5349 0.044 Uiso 1 1 calc R . .
C25 C 0.1059(2) 0.0033(2) 0.4641(3) 0.0284(14) Uani 1 1 d . . .
C26 C 0.1006(2) -0.0373(2) 0.4334(3) 0.0379(17) Uani 1 1 d . . .
H26A H 0.0806 -0.0483 0.3985 0.045 Uiso 1 1 calc R . .
C27 C 0.1243(3) -0.0624(3) 0.4531(4) 0.055(2) Uani 1 1 d . . .
H27A H 0.1196 -0.0909 0.4326 0.066 Uiso 1 1 calc R . .
C28 C 0.1122(3) 0.0724(3) 0.4003(3) 0.0434(18) Uani 1 1 d . . .
H28A H 0.0938 0.0881 0.3863 0.065 Uiso 1 1 calc R . .
H28B H 0.1220 0.0601 0.3657 0.065 Uiso 1 1 calc R . .
H28C H 0.1414 0.0964 0.4221 0.065 Uiso 1 1 calc R . .
C29 C 0.0508(3) 0.2229(3) 0.9017(4) 0.057(2) Uani 1 1 d . . .
H29A H 0.0735 0.2504 0.9278 0.068 Uiso 1 1 calc R . .
H29B H 0.0393 0.2367 0.8699 0.068 Uiso 1 1 calc R . .
C30 C 0.0086(3) 0.1889(4) 0.9375(4) 0.063(3) Uani 1 1 d . . .
H30A H -0.0147 0.1617 0.9114 0.076 Uiso 1 1 calc R . .
H30B H -0.0083 0.2062 0.9524 0.076 Uiso 1 1 calc R . .
C31 C 0.0220(3) 0.1667(4) 0.9922(4) 0.064(2) Uani 1 1 d . . .
H31A H 0.0399 0.1503 0.9778 0.077 Uiso 1 1 calc R . .
H31B H 0.0439 0.1935 1.0197 0.077 Uiso 1 1 calc R . .
C32 C -0.0235(3) 0.1299(3) 1.0263(4) 0.057(2) Uani 1 1 d . . .
H32A H -0.0134 0.1197 1.0631 0.069 Uiso 1 1 calc R . .
H32B H -0.0425 0.1457 1.0385 0.069 Uiso 1 1 calc R . .
C33 C 0.1192(3) 0.2011(3) 0.8929(3) 0.0366(16) Uani 1 1 d . A .
C34 C 0.0946(3) 0.1544(3) 0.8150(3) 0.0394(17) Uani 1 1 d . A .
H34A H 0.0923 0.1326 0.7840 0.047 Uiso 1 1 calc R . .
C35 C 0.0633(3) 0.1720(3) 0.8240(3) 0.049(2) Uani 1 1 d . . .
H35A H 0.0354 0.1647 0.8002 0.059 Uiso 1 1 calc R . .
C36 C 0.1492(3) 0.2224(3) 0.9452(3) 0.0450(19) Uani 1 1 d . A .
H36A H 0.1434 0.2416 0.9734 0.054 Uiso 1 1 calc R . .
C37 C 0.2163(3) 0.2319(3) 1.0046(3) 0.052(2) Uani 1 1 d . A .
H37A H 0.2504 0.2420 0.9914 0.063 Uiso 1 1 calc R . .
C38 C 0.1744(4) 0.1176(4) 1.1332(4) 0.076(3) Uani 1 1 d . . .
C39 C 0.2220(5) 0.1488(5) 1.1236(4) 0.081(3) Uani 1 1 d . . .
H39A H 0.2462 0.1467 1.1467 0.097 Uiso 1 1 calc R . .
C40 C 0.2353(3) 0.1832(4) 1.0811(4) 0.061(2) Uani 1 1 d . . .
H40A H 0.2691 0.2043 1.0727 0.074 Uiso 1 1 calc R . .
C41 C 0.1998(3) 0.1887(3) 1.0485(3) 0.0432(18) Uani 1 1 d . . .
C42 C 0.1527(3) 0.1593(3) 1.0615(3) 0.051(2) Uani 1 1 d . . .
H42A H 0.1282 0.1632 1.0417 0.061 Uiso 1 1 calc R . .
C43 C 0.1391(4) 0.1217(3) 1.1055(4) 0.065(2) Uani 1 1 d . . .
H43A H 0.1056 0.1001 1.1149 0.078 Uiso 1 1 calc R . .
C44 C 0.2181(4) 0.2746(3) 1.0370(4) 0.071(3) Uani 1 1 d . . .
H44A H 0.2289 0.3023 1.0093 0.106 Uiso 1 1 calc R . .
H44B H 0.2411 0.2842 1.0706 0.106 Uiso 1 1 calc R . .
H44C H 0.1853 0.2652 1.0523 0.106 Uiso 1 1 calc R . .
C45 C -0.0960(3) 0.0755(3) 0.9597(3) 0.0435(19) Uani 1 1 d . . .
C46 C -0.0788(3) 0.0194(3) 0.9374(4) 0.0450(18) Uani 1 1 d . . .
H46A H -0.0804 -0.0089 0.9201 0.054 Uiso 1 1 calc R . .
C47 C -0.0439(3) 0.0505(3) 0.9742(4) 0.051(2) Uani 1 1 d . . .
H47A H -0.0161 0.0486 0.9873 0.061 Uiso 1 1 calc R . .
C48 C -0.1244(3) 0.0995(3) 0.9556(3) 0.0432(18) Uani 1 1 d . . .
H48A H -0.1158 0.1292 0.9761 0.052 Uiso 1 1 calc R . .
C49 C -0.1935(3) 0.1003(3) 0.9109(3) 0.0411(17) Uani 1 1 d . . .
H49A H -0.2286 0.0733 0.9105 0.049 Uiso 1 1 calc R . .
C50 C -0.1662(5) 0.1687(4) 0.7393(4) 0.073(3) Uani 1 1 d . . .
C51 C -0.2133(5) 0.1458(4) 0.7633(5) 0.077(3) Uani 1 1 d . . .
H51A H -0.2395 0.1461 0.7425 0.093 Uiso 1 1 calc R . .
C52 C -0.2205(3) 0.1240(3) 0.8155(4) 0.060(2) Uani 1 1 d . . .
H52A H -0.2529 0.1071 0.8312 0.072 Uiso 1 1 calc R . .
C53 C -0.1824(3) 0.1242(3) 0.8496(3) 0.0422(18) Uani 1 1 d . . .
C54 C -0.1357(3) 0.1497(3) 0.8263(3) 0.0450(18) Uani 1 1 d . . .
H54A H -0.1091 0.1518 0.8490 0.054 Uiso 1 1 calc R . .
C55 C -0.1264(4) 0.1722(3) 0.7715(4) 0.058(2) Uani 1 1 d . . .
H55A H -0.0940 0.1896 0.7558 0.070 Uiso 1 1 calc R . .
C56 C -0.1890(4) 0.1375(3) 0.9588(4) 0.064(2) Uani 1 1 d . . .
H56A H -0.1963 0.1219 0.9984 0.096 Uiso 1 1 calc R . .
H56B H -0.2123 0.1487 0.9500 0.096 Uiso 1 1 calc R . .
H56C H -0.1555 0.1657 0.9586 0.096 Uiso 1 1 calc R . .
Cl2 Cl 0.18222(9) -0.07735(9) 0.52763(13) 0.0728(7) Uani 1 1 d . . .
Cl3 Cl 0.15750(17) 0.07024(14) 1.18630(14) 0.1230(13) Uani 1 1 d . . .
Cl4 Cl -0.15636(17) 0.19727(14) 0.66931(13) 0.1233(13) Uani 1 1 d . . .
Cl5 Cl 0.31501(8) 0.29752(8) 0.62383(10) 0.0591(6) Uani 1 1 d . . .
Cl6 Cl 0.34897(13) 0.89622(11) 0.36947(15) 0.0922(9) Uani 1 1 d . . .
Cl7 Cl 1.0000 0.0000 0.80239(13) 0.0405(7) Uani 1 3 d S . .
Fe1 Fe 0.18746(4) 0.17160(4) 0.88382(5) 0.0366(3) Uani 1 1 d . . .
Fe2 Fe 0.0000 0.0000 0.54036(7) 0.0264(4) Uani 1 3 d S . .
N1 N 0.2036(2) 0.1329(2) 0.7188(3) 0.0363(13) Uani 1 1 d . . .
N2 N 0.18360(19) 0.1337(2) 0.8140(3) 0.0335(13) Uani 1 1 d . . .
N3 N 0.2309(2) 0.2272(2) 0.8298(2) 0.0378(14) Uani 1 1 d . . .
N4 N 0.08030(19) 0.13569(19) 0.6050(2) 0.0320(13) Uani 1 1 d . . .
N5 N 0.02435(19) 0.05858(19) 0.5903(2) 0.0279(12) Uani 1 1 d . . .
N6 N 0.06074(18) 0.04457(19) 0.4953(2) 0.0251(11) Uani 1 1 d . . .
N7 N 0.0789(3) 0.2017(2) 0.8730(3) 0.0522(18) Uani 1 1 d . . .
N8 N 0.1304(2) 0.1739(2) 0.8590(3) 0.0399(14) Uani 1 1 d . . .
N9 N 0.1837(2) 0.2136(2) 0.9504(3) 0.0418(15) Uani 1 1 d . . .
N10 N -0.0552(2) 0.0857(3) 0.9895(3) 0.0483(16) Uani 1 1 d . . .
N11 N -0.1126(2) 0.0346(2) 0.9283(3) 0.0430(15) Uani 1 1 d . . .
N12 N -0.1629(2) 0.0772(2) 0.9215(3) 0.0405(14) Uani 1 1 d . . .
O1 O 0.3192(2) 0.2684(2) 0.6685(3) 0.0682(17) Uani 1 1 d . . .
O2 O 0.3582(3) 0.3408(3) 0.6171(4) 0.134(4) Uani 1 1 d . . .
O3 O 0.2919(4) 0.2733(4) 0.5730(3) 0.149(5) Uani 1 1 d . . .
O4 O 0.2799(3) 0.3103(4) 0.6465(5) 0.124(3) Uani 1 1 d . . .
O5 O 0.3933(4) 0.8926(4) 0.3588(5) 0.144(4) Uani 1 1 d . . .
O6 O 0.3336(4) 0.8833(5) 0.4338(4) 0.143(4) Uani 1 1 d . . .
O7 O 0.3122(4) 0.8582(5) 0.3374(4) 0.143(4) Uani 1 1 d . . .
O9 O 1.0000 0.0000 0.8666(5) 0.088(4) Uani 1 3 d S . .
O10 O 0.9784(4) 0.0255(4) 0.7807(4) 0.128(3) Uani 1 1 d . . .
O8 O 0.3589(5) 0.9457(4) 0.3550(7) 0.203(6) Uani 1 1 d . . .
N13 N 0.1838(3) 0.1917(3) 0.4641(4) 0.074(2) Uani 1 1 d . . .
C57 C 0.2213(3) 0.2110(3) 0.4446(4) 0.051(2) Uani 1 1 d . . .
C58 C 0.2717(4) 0.2378(4) 0.4215(6) 0.093(4) Uani 1 1 d . . .
H58A H 0.2838 0.2162 0.4107 0.112 Uiso 1 1 d R . .
H58B H 0.2749 0.2585 0.3881 0.112 Uiso 1 1 d R . .
H58C H 0.2921 0.2586 0.4532 0.112 Uiso 1 1 d R . .
Cl8 Cl 0.9917(3) 1.0017(4) 0.10929(15) 0.0363(14) Uiso 0.33 1 d PD . .
O11 O 0.9487(6) 0.9717(7) 0.0794(8) 0.067(6) Uiso 0.33 1 d PD . .
O12 O 0.9803(5) 0.9973(8) 0.1731(6) 0.067(6) Uiso 0.33 1 d PD . .
O13 O 1.0286(6) 0.9902(6) 0.1017(9) 0.077(8) Uiso 0.33 1 d PD . .
O14 O 1.0093(8) 1.0518(7) 0.0964(10) 0.090(10) Uiso 0.33 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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
N3 C9 C13 113.7(9) . .
N3 C9 C16 121.0(13) . .
C13 C9 C16 104.0(12) . .
N3 C9 H9A 105.7 . .
C13 C9 H9A 105.7 . .
C16 C9 H9A 105.7 . .
C11 C10 C15 123.4(13) . .
C11 C10 Cl1 118.3(10) . .
C15 C10 Cl1 117.9(10) . .
C10 C11 C12 118.3(14) . .
C10 C11 H11A 120.9 . .
C12 C11 H11A 120.9 . .
C13 C12 C11 120.1(14) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C14 C13 C12 120.0(13) . .
C14 C13 C9 120.1(11) . .
C12 C13 C9 119.0(10) . .
C13 C14 C15 119.3(13) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C10 C15 C14 117.7(13) . .
C10 C15 H15A 121.1 . .
C14 C15 H15A 121.1 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15' C10' C11' 126.1(11) . .
C15' C10' Cl1' 119.9(9) . .
C11' C10' Cl1' 113.9(9) . .
C10' C11' C12' 115.6(11) . .
C10' C11' H11B 122.2 . .
C12' C11' H11B 122.2 . .
C13' C12' C11' 121.6(12) . .
C13' C12' H12B 119.2 . .
C11' C12' H12B 119.2 . .
C14' C13' C12' 120.0(11) . .
C13' C14' C15' 118.5(11) . .
C13' C14' H14B 120.8 . .
C15' C14' H14B 120.8 . .
C10' C15' C14' 117.7(11) . .
C10' C15' H15B 121.1 . .
C14' C15' H15B 121.1 . .
H16D C16' H16E 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
N1 C1 C2 111.1(5) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C1 C2 C3 116.0(6) . .
C1 C2 H2A 108.3 . .
C3 C2 H2A 108.3 . .
C1 C2 H2B 108.3 . .
C3 C2 H2B 108.3 . .
H2A C2 H2B 107.4 . .
C4 C3 C2 113.4(5) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
N4 C4 C3 111.9(6) . .
N4 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
N4 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N2 C5 N1 111.3(6) . .
N2 C5 C8 116.2(6) . .
N1 C5 C8 132.4(6) . .
C7 C6 N2 108.5(7) . .
C7 C6 H6A 125.8 . .
N2 C6 H6A 125.8 . .
C6 C7 N1 108.9(6) . .
C6 C7 H7A 125.5 . .
N1 C7 H7A 125.5 . .
N3 C8 C5 114.8(6) . .
N3 C8 H8A 122.6 . .
C5 C8 H8A 122.6 . .
N5 C17 N4 109.6(5) . .
N5 C17 C20 119.4(6) . .
N4 C17 C20 131.0(6) . .
N5 C18 C19 108.7(6) . .
N5 C18 H18A 125.7 . .
C19 C18 H18A 125.7 . .
N4 C19 C18 107.0(6) . .
N4 C19 H19A 126.5 . .
C18 C19 H19A 126.5 . .
N6 C20 C17 111.8(6) . .
N6 C20 H20A 124.1 . .
C17 C20 H20A 124.1 . .
N6 C21 C25 109.3(5) . .
N6 C21 C28 113.1(5) . .
C25 C21 C28 111.5(5) . .
N6 C21 H21A 107.5 . .
C25 C21 H21A 107.5 . .
C28 C21 H21A 107.5 . .
C27 C22 C23 122.5(7) . .
C27 C22 Cl2 119.9(7) . .
C23 C22 Cl2 117.4(6) . .
C22 C23 C24 118.1(7) . .
C22 C23 H23A 120.9 . .
C24 C23 H23A 120.9 . .
C25 C24 C23 120.5(6) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C26 C25 C24 118.7(6) . .
C26 C25 C21 119.8(6) . .
C24 C25 C21 121.5(6) . .
C25 C26 C27 120.9(7) . .
C25 C26 H26A 119.5 . .
C27 C26 H26A 119.5 . .
C22 C27 C26 119.1(7) . .
C22 C27 H27A 120.5 . .
C26 C27 H27A 120.5 . .
C21 C28 H28A 109.5 . .
C21 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C21 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 N7 115.7(7) . .
C30 C29 H29A 108.4 . .
N7 C29 H29A 108.4 . .
C30 C29 H29B 108.4 . .
N7 C29 H29B 108.4 . .
H29A C29 H29B 107.4 . .
C29 C30 C31 113.8(7) . .
C29 C30 H30A 108.8 . .
C31 C30 H30A 108.8 . .
C29 C30 H30B 108.8 . .
C31 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
C32 C31 C30 111.6(7) . .
C32 C31 H31A 109.3 . .
C30 C31 H31A 109.3 . .
C32 C31 H31B 109.3 . .
C30 C31 H31B 109.3 . .
H31A C31 H31B 108.0 . .
N10 C32 C31 111.9(7) . .
N10 C32 H32A 109.2 . .
C31 C32 H32A 109.2 . .
N10 C32 H32B 109.2 . .
C31 C32 H32B 109.2 . .
H32A C32 H32B 107.9 . .
N8 C33 N7 112.2(6) . .
N8 C33 C36 116.3(7) . .
N7 C33 C36 131.4(7) . .
C35 C34 N8 107.9(6) . .
C35 C34 H34A 126.0 . .
N8 C34 H34A 126.0 . .
N7 C35 C34 108.1(7) . .
N7 C35 H35A 126.0 . .
C34 C35 H35A 126.0 . .
N9 C36 C33 114.1(7) . .
N9 C36 H36A 122.9 . .
C33 C36 H36A 122.9 . .
N9 C37 C44 116.4(7) . .
N9 C37 C41 108.0(6) . .
C44 C37 C41 109.3(7) . .
N9 C37 H37A 107.6 . .
C44 C37 H37A 107.6 . .
C41 C37 H37A 107.6 . .
C43 C38 C39 122.4(10) . .
C43 C38 Cl3 118.6(9) . .
C39 C38 Cl3 118.9(8) . .
C38 C39 C40 119.5(9) . .
C38 C39 H39A 120.3 . .
C40 C39 H39A 120.3 . .
C39 C40 C41 121.0(9) . .
C39 C40 H40A 119.5 . .
C41 C40 H40A 119.5 . .
C42 C41 C40 118.4(8) . .
C42 C41 C37 121.4(7) . .
C40 C41 C37 119.7(7) . .
C41 C42 C43 119.7(8) . .
C41 C42 H42A 120.1 . .
C43 C42 H42A 120.1 . .
C38 C43 C42 118.7(9) . .
C38 C43 H43A 120.7 . .
C42 C43 H43A 120.7 . .
C37 C44 H44A 109.5 . .
C37 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C37 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N11 C45 N10 111.4(7) . .
N11 C45 C48 115.5(7) . .
N10 C45 C48 133.1(8) . .
C47 C46 N11 109.5(7) . .
C47 C46 H46A 125.2 . .
N11 C46 H46A 125.2 . .
C46 C47 N10 107.1(7) . .
C46 C47 H47A 126.4 . .
N10 C47 H47A 126.4 . .
N12 C48 C45 114.4(7) . .
N12 C48 H48A 122.8 . .
C45 C48 H48A 122.8 . .
N12 C49 C53 110.0(6) . .
N12 C49 C56 115.2(6) . .
C53 C49 C56 109.6(6) . .
N12 C49 H49A 107.2 . .
C53 C49 H49A 107.2 . .
C56 C49 H49A 107.2 . .
C51 C50 C55 121.7(9) . .
C51 C50 Cl4 118.5(9) . .
C55 C50 Cl4 119.7(9) . .
C52 C51 C50 118.1(10) . .
C52 C51 H51A 120.9 . .
C50 C51 H51A 120.9 . .
C51 C52 C53 123.4(10) . .
C51 C52 H52A 118.3 . .
C53 C52 H52A 118.3 . .
C54 C53 C52 117.0(7) . .
C54 C53 C49 123.0(7) . .
C52 C53 C49 119.9(7) . .
C55 C54 C53 121.9(8) . .
C55 C54 H54A 119.1 . .
C53 C54 H54A 119.1 . .
C54 C55 C50 117.8(9) . .
C54 C55 H55A 121.1 . .
C50 C55 H55A 121.1 . .
C49 C56 H56A 109.5 . .
C49 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C49 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O3 Cl5 O2 117.0(6) . .
O3 Cl5 O1 115.1(6) . .
O2 Cl5 O1 111.0(4) . .
O3 Cl5 O4 100.4(7) . .
O2 Cl5 O4 106.1(7) . .
O1 Cl5 O4 105.6(5) . .
O7 Cl6 O8 116.8(9) . .
O7 Cl6 O5 105.3(7) . .
O8 Cl6 O5 109.8(8) . .
O7 Cl6 O6 104.1(7) . .
O8 Cl6 O6 111.5(8) . .
O5 Cl6 O6 108.8(7) . .
O10 Cl7 O10 108.3(4) 2_645 3_765
O10 Cl7 O10 108.3(4) 2_645 .
O10 Cl7 O10 108.3(4) 3_765 .
O10 Cl7 O9 110.6(4) 2_645 .
O10 Cl7 O9 110.6(4) 3_765 .
O10 Cl7 O9 110.6(4) . .
N8 Fe1 N11 90.4(3) . 3
N8 Fe1 N2 91.2(2) . .
N11 Fe1 N2 90.6(2) 3 .
N8 Fe1 N12 170.4(3) . 3
N11 Fe1 N12 80.9(3) 3 3
N2 Fe1 N12 93.1(2) . 3
N8 Fe1 N3 92.1(2) . .
N11 Fe1 N3 172.1(3) 3 .
N2 Fe1 N3 81.9(2) . .
N12 Fe1 N3 97.0(2) 3 .
N8 Fe1 N9 80.0(3) . .
N11 Fe1 N9 91.5(2) 3 .
N2 Fe1 N9 170.9(3) . .
N12 Fe1 N9 95.9(3) 3 .
N3 Fe1 N9 96.2(2) . .
N5 Fe2 N5 90.7(2) . 3
N5 Fe2 N5 90.7(2) . 2
N5 Fe2 N5 90.7(2) 3 2
N5 Fe2 N6 80.6(2) . .
N5 Fe2 N6 92.3(2) 3 .
N5 Fe2 N6 170.8(2) 2 .
N5 Fe2 N6 170.8(2) . 3
N5 Fe2 N6 80.6(2) 3 3
N5 Fe2 N6 92.3(2) 2 3
N6 Fe2 N6 96.71(19) . 3
N5 Fe2 N6 92.3(2) . 2
N5 Fe2 N6 170.8(2) 3 2
N5 Fe2 N6 80.6(2) 2 2
N6 Fe2 N6 96.71(19) . 2
N6 Fe2 N6 96.71(19) 3 2
C7 N1 C5 106.1(6) . .
C7 N1 C1 125.0(6) . .
C5 N1 C1 128.5(6) . .
C5 N2 C6 105.1(6) . .
C5 N2 Fe1 113.4(4) . .
C6 N2 Fe1 141.3(5) . .
C8 N3 C9 119.6(6) . .
C8 N3 Fe1 113.6(5) . .
C9 N3 Fe1 126.6(4) . .
C19 N4 C17 107.5(5) . .
C19 N4 C4 125.8(6) . .
C17 N4 C4 126.2(5) . .
C17 N5 C18 107.3(5) . .
C17 N5 Fe2 112.2(4) . .
C18 N5 Fe2 140.5(5) . .
C20 N6 C21 119.6(5) . .
C20 N6 Fe2 115.9(4) . .
C21 N6 Fe2 124.4(4) . .
C33 N7 C35 105.9(6) . .
C33 N7 C29 129.3(7) . .
C35 N7 C29 124.2(8) . .
C33 N8 C34 105.9(6) . .
C33 N8 Fe1 114.9(5) . .
C34 N8 Fe1 139.2(5) . .
C36 N9 C37 119.2(7) . .
C36 N9 Fe1 114.6(5) . .
C37 N9 Fe1 126.1(5) . .
C45 N10 C47 106.9(7) . .
C45 N10 C32 128.0(7) . .
C47 N10 C32 124.7(7) . .
C45 N11 C46 105.0(6) . .
C45 N11 Fe1 115.1(5) . 2
C46 N11 Fe1 139.8(5) . 2
C48 N12 C49 119.1(6) . .
C48 N12 Fe1 114.0(5) . 2
C49 N12 Fe1 126.7(5) . 2
N13 C57 C58 177.3(10) . .
C57 C58 H58A 112.2 . .
C57 C58 H58B 112.3 . .
H58A C58 H58B 109.8 . .
C57 C58 H58C 107.3 . .
H58A C58 H58C 107.5 . .
H58B C58 H58C 107.5 . .
Cl8 Cl8 Cl8 59.987(14) 3_675 2_765
Cl8 Cl8 O13 139(3) 3_675 3_675
Cl8 Cl8 O13 81(3) 2_765 3_675
Cl8 Cl8 O13 70(3) 3_675 2_765
Cl8 Cl8 O13 129(3) 2_765 2_765
O13 Cl8 O13 144.2(14) 3_675 2_765
Cl8 Cl8 O11 144.3(16) 3_675 .
Cl8 Cl8 O11 97(2) 2_765 .
O13 Cl8 O11 25.1(14) 3_675 .
O13 Cl8 O11 120.0(15) 2_765 .
Cl8 Cl8 O13 35(2) 3_675 .
Cl8 Cl8 O13 27(2) 2_765 .
O13 Cl8 O13 104.9(10) 3_675 .
O13 Cl8 O13 102.1(9) 2_765 .
O11 Cl8 O13 115.4(10) . .
Cl8 Cl8 O14 139(2) 3_675 2_765
Cl8 Cl8 O14 80(2) 2_765 2_765
O13 Cl8 O14 1.8(18) 3_675 2_765
O13 Cl8 O14 143.5(14) 2_765 2_765
O11 Cl8 O14 24.0(12) . 2_765
O13 Cl8 O14 104.2(13) . 2_765
Cl8 Cl8 O14 79(2) 3_675 .
Cl8 Cl8 O14 137(2) 2_765 .
O13 Cl8 O14 135.3(15) 3_675 .
O13 Cl8 O14 9.3(14) 2_765 .
O11 Cl8 O14 111.7(10) . .
O13 Cl8 O14 110.6(12) . .
O14 Cl8 O14 134.8(9) 2_765 .
Cl8 Cl8 O12 102.5(6) 3_675 .
Cl8 Cl8 O12 95.9(9) 2_765 .
O13 Cl8 O12 90.2(14) 3_675 .
O13 Cl8 O12 103.9(17) 2_765 .
O11 Cl8 O12 107.2(9) . .
O13 Cl8 O12 107.0(9) . .
O14 Cl8 O12 91.9(14) 2_765 .
O14 Cl8 O12 104.1(9) . .
Cl8 Cl8 O11 64(2) 3_675 3_675
Cl8 Cl8 O11 117.1(19) 2_765 3_675
O13 Cl8 O11 138.6(13) 3_675 3_675
O13 Cl8 O11 18.5(15) 2_765 3_675
O11 Cl8 O11 113.8(12) . 3_675
O13 Cl8 O11 90.9(12) . 3_675
O14 Cl8 O11 137.3(12) 2_765 3_675
O14 Cl8 O11 22.4(11) . 3_675
O12 Cl8 O11 121.8(14) . 3_675
Cl8 Cl8 O12 65.7(8) 3_675 3_675
Cl8 Cl8 O12 86.8(10) 2_765 3_675
O13 Cl8 O12 125.3(14) 3_675 3_675
O13 Cl8 O12 81.2(14) 2_765 3_675
O11 Cl8 O12 145.5(10) . 3_675
O13 Cl8 O12 82.3(13) . 3_675
O14 Cl8 O12 127.0(12) 2_765 3_675
O14 Cl8 O12 86.4(12) . 3_675
O12 Cl8 O12 38.4(8) . 3_675
O11 Cl8 O12 94.2(10) 3_675 3_675
Cl8 Cl8 O12 75.3(10) 3_675 2_765
Cl8 Cl8 O12 60.1(5) 2_765 2_765
O13 Cl8 O12 94.3(19) 3_675 2_765
O13 Cl8 O12 117.0(13) 2_765 2_765
O11 Cl8 O12 119.0(13) . 2_765
O13 Cl8 O12 70.0(10) . 2_765
O14 Cl8 O12 95.6(10) 2_765 2_765
O14 Cl8 O12 122.7(13) . 2_765
O12 Cl8 O12 37.5(8) . 2_765
O11 Cl8 O12 127.1(12) 3_675 2_765
O12 Cl8 O12 36.4(7) 3_675 2_765
O14 O11 O13 42.1(18) 2_765 3_675
O14 O11 Cl8 81(2) 2_765 .
O13 O11 Cl8 39(2) 3_675 .
O14 O11 Cl8 68.3(19) 2_765 2_765
O13 O11 Cl8 30(2) 3_675 2_765
Cl8 O11 Cl8 19.2(5) . 2_765
O14 O11 Cl8 81.8(19) 2_765 3_675
O13 O11 Cl8 41(2) 3_675 3_675
Cl8 O11 Cl8 9.4(4) . 3_675
Cl8 O11 Cl8 14.4(4) 2_765 3_675
O12 O12 O12 60.004(3) 3_675 2_765
O12 O12 Cl8 78.0(6) 3_675 .
O12 O12 Cl8 81.2(5) 2_765 .
O12 O12 Cl8 74.6(6) 3_675 2_765
O12 O12 Cl8 63.6(5) 2_765 2_765
Cl8 O12 Cl8 18.4(4) . 2_765
O12 O12 Cl8 61.3(4) 3_675 3_675
O12 O12 Cl8 69.1(6) 2_765 3_675
Cl8 O12 Cl8 17.5(4) . 3_675
Cl8 O12 Cl8 17.9(3) 2_765 3_675
O12 O12 O13 109.0(7) 3_675 3_675
O12 O12 O13 86.4(15) 2_765 3_675
Cl8 O12 O13 33.5(7) . 3_675
Cl8 O12 O13 34.9(7) 2_765 3_675
Cl8 O12 O13 48.2(5) 3_675 3_675
O14 O13 O11 61(4) 3_675 2_765
O14 O13 Cl8 174(6) 3_675 2_765
O11 O13 Cl8 116(3) 2_765 2_765
O14 O13 Cl8 149(5) 3_675 3_675
O11 O13 Cl8 131(3) 2_765 3_675
Cl8 O13 Cl8 29.4(8) 2_765 3_675
O14 O13 Cl8 163(4) 3_675 .
O11 O13 Cl8 121(3) 2_765 .
Cl8 O13 Cl8 13.7(9) 2_765 .
Cl8 O13 Cl8 16.4(8) 3_675 .
O14 O13 O12 129(5) 3_675 2_765
O11 O13 O12 139(3) 2_765 2_765
Cl8 O13 O12 56.4(10) 2_765 2_765
Cl8 O13 O12 63.9(11) 3_675 2_765
Cl8 O13 O12 61.8(8) . 2_765
O13 O14 O11 77(4) 2_765 3_675
O13 O14 Cl8 4(4) 2_765 3_675
O11 O14 Cl8 75(2) 3_675 3_675
O13 O14 Cl8 22(3) 2_765 .
O11 O14 Cl8 89(2) 3_675 .
Cl8 O14 Cl8 20.6(5) 3_675 .
O13 O14 Cl8 13(3) 2_765 2_765
O11 O14 Cl8 80(2) 3_675 2_765
Cl8 O14 Cl8 10.5(5) 3_675 2_765
Cl8 O14 Cl8 10.8(6) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C9 N3 1.450(8) .
C9 C13 1.544(13) .
C9 C16 1.561(17) .
C9 H9A 1.0000 .
C10 C11 1.338(14) .
C10 C15 1.343(14) .
C10 Cl1 1.777(13) .
C11 C12 1.412(14) .
C11 H11A 0.9500 .
C12 C13 1.371(14) .
C12 H12A 0.9500 .
C13 C14 1.360(13) .
C14 C15 1.440(14) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C10' C15' 1.339(13) .
C10' C11' 1.345(13) .
C10' Cl1' 1.766(12) .
C11' C12' 1.397(13) .
C11' H11B 0.9500 .
C12' C13' 1.395(12) .
C12' H12B 0.9500 .
C13' C14' 1.366(12) .
C14' C15' 1.437(13) .
C14' H14B 0.9500 .
C15' H15B 0.9500 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C1 N1 1.460(9) .
C1 C2 1.494(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.551(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.497(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N4 1.488(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N2 1.332(8) .
C5 N1 1.355(8) .
C5 C8 1.443(10) .
C6 C7 1.339(11) .
C6 N2 1.390(9) .
C6 H6A 0.9500 .
C7 N1 1.352(9) .
C7 H7A 0.9500 .
C8 N3 1.290(8) .
C8 H8A 0.9500 .
C17 N5 1.325(8) .
C17 N4 1.362(8) .
C17 C20 1.412(9) .
C18 N5 1.358(8) .
C18 C19 1.367(9) .
C18 H18A 0.9500 .
C19 N4 1.352(8) .
C19 H19A 0.9500 .
C20 N6 1.309(8) .
C20 H20A 0.9500 .
C21 N6 1.504(8) .
C21 C25 1.508(9) .
C21 C28 1.541(10) .
C21 H21A 1.0000 .
C22 C27 1.334(12) .
C22 C23 1.388(11) .
C22 Cl2 1.750(8) .
C23 C24 1.401(10) .
C23 H23A 0.9500 .
C24 C25 1.385(9) .
C24 H24A 0.9500 .
C25 C26 1.383(9) .
C26 C27 1.400(11) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.458(11) .
C29 N7 1.491(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.566(12) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.519(12) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 N10 1.488(10) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 N8 1.313(9) .
C33 N7 1.354(10) .
C33 C36 1.438(10) .
C34 C35 1.367(11) .
C34 N8 1.383(9) .
C34 H34A 0.9500 .
C35 N7 1.358(10) .
C35 H35A 0.9500 .
C36 N9 1.257(9) .
C36 H36A 0.9500 .
C37 N9 1.501(9) .
C37 C44 1.503(12) .
C37 C41 1.538(11) .
C37 H37A 1.0000 .
C38 C43 1.334(14) .
C38 C39 1.334(14) .
C38 Cl3 1.764(10) .
C39 C40 1.339(13) .
C39 H39A 0.9500 .
C40 C41 1.414(11) .
C40 H40A 0.9500 .
C41 C42 1.328(11) .
C42 C43 1.427(11) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N11 1.322(10) .
C45 N10 1.332(9) .
C45 C48 1.434(11) .
C46 C47 1.327(11) .
C46 N11 1.381(9) .
C46 H46A 0.9500 .
C47 N10 1.367(10) .
C47 H47A 0.9500 .
C48 N12 1.300(9) .
C48 H48A 0.9500 .
C49 N12 1.486(9) .
C49 C53 1.515(10) .
C49 C56 1.540(11) .
C49 H49A 1.0000 .
C50 C51 1.392(15) .
C50 C55 1.398(14) .
C50 Cl4 1.750(10) .
C51 C52 1.313(14) .
C51 H51A 0.9500 .
C52 C53 1.416(11) .
C52 H52A 0.9500 .
C53 C54 1.377(11) .
C54 C55 1.369(11) .
C54 H54A 0.9500 .
C55 H55A 0.9500 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
Cl5 O3 1.356(8) .
Cl5 O2 1.369(7) .
Cl5 O1 1.402(6) .
Cl5 O4 1.444(8) .
Cl6 O7 1.377(10) .
Cl6 O8 1.462(9) .
Cl6 O5 1.474(10) .
Cl6 O6 1.503(10) .
Cl7 O10 1.375(7) 2_645
Cl7 O10 1.375(7) 3_765
Cl7 O10 1.375(7) .
Cl7 O9 1.431(12) .
Fe1 N8 1.916(6) .
Fe1 N11 1.919(6) 3
Fe1 N2 1.928(6) .
Fe1 N12 1.995(6) 3
Fe1 N3 1.998(6) .
Fe1 N9 2.028(6) .
Fe2 N5 1.952(5) .
Fe2 N5 1.952(5) 3
Fe2 N5 1.952(5) 2
Fe2 N6 1.987(5) .
Fe2 N6 1.987(5) 3
Fe2 N6 1.987(5) 2
N11 Fe1 1.919(6) 2
N12 Fe1 1.995(6) 2
N13 C57 1.111(10) .
C57 C58 1.467(12) .
C58 H58A 0.9600 .
C58 H58B 0.9601 .
C58 H58C 0.9599 .
Cl8 Cl8 0.505(10) 3_675
Cl8 Cl8 0.505(10) 2_765
Cl8 O13 0.96(2) 3_675
Cl8 O13 1.014(19) 2_765
Cl8 O11 1.374(15) .
Cl8 O13 1.388(16) .
Cl8 O14 1.41(2) 2_765
Cl8 O14 1.414(16) .
Cl8 O12 1.456(13) .
Cl8 O11 1.52(2) 3_675
Cl8 O12 1.590(14) 3_675
Cl8 O12 1.641(13) 2_765
O11 O14 0.58(3) 2_765
O11 O13 0.646(19) 3_675
O11 Cl8 1.52(2) 2_765
O11 Cl8 1.808(16) 3_675
O12 O12 1.01(2) 3_675
O12 O12 1.01(2) 2_765
O12 Cl8 1.590(14) 2_765
O12 Cl8 1.641(13) 3_675
O12 O13 1.75(2) 3_675
O13 O14 0.444(19) 3_675
O13 O11 0.646(19) 2_765
O13 Cl8 0.96(2) 2_765
O13 Cl8 1.014(19) 3_675
O13 O12 1.75(2) 2_765
O14 O13 0.444(19) 2_765
O14 O11 0.58(3) 3_675
O14 Cl8 1.41(2) 3_675
O14 Cl8 1.818(19) 2_765
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.002 0.719 6519 2049 ' '
