#------------------------------------------------------------------------------
#$Date: 2024-11-08 17:59:13 +0200 (Fri, 08 Nov 2024) $
#$Revision: 295836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/18/7011845.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_7011845
loop_
_publ_author_name
'Cristina Cañada-Vilalta'
'Evan Rumberger'
'Euan K. Brechin'
'Wolfgang Wernsdorfer'
'Kirsten Folting'
'Ernest R. Davidson'
'David N. Hendrickson'
'George Christou'
_publ_section_title
;
 Two new hexanuclear iron(III) complexes with S = 5 ground
 states
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4005
_journal_page_last               4010
_journal_paper_doi               10.1039/b204903a
_journal_year                    2002
_chemical_formula_moiety         'C64 H106 N2 O26, 2(C H Cl3); 2(H2 O)'
_chemical_formula_sum            'C66 H112 Cl6 Fe6 N2 O28'
_chemical_formula_weight         1929.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                113.656(8)
_cell_angle_beta                 112.117(8)
_cell_angle_gamma                87.550(9)
_cell_formula_units_Z            1
_cell_length_a                   13.968(2)
_cell_length_b                   14.434(2)
_cell_length_c                   13.567(2)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    112
_cell_measurement_theta_max      15.28
_cell_measurement_theta_min      11.85
_cell_volume                     2302.1(6)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      112
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16298
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0741
_diffrn_reflns_theta_min         3.03583
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.1626
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            'birefringent red/yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000035(10)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.1253
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8153
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0762
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                6588
_reflns_number_total             8153
_reflns_threshold_expression     F>3.0σ(F)
_cod_data_source_file            b204903a.txt
_cod_data_source_block           MSC98113
_cod_original_cell_volume        2302.1(7)
_cod_database_code               7011845
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_disorder_assembly
Fe1 Fe 0.20795(4) 0.26515(4) 0.75510(4) 0.0170(2) Uani 1 0 .
Fe2 Fe 0.03234(4) 0.16834(4) 0.52816(4) 0.0163(2) Uani 1 0 .
Fe3 Fe 0.15199(4) 0.02778(4) 0.69750(4) 0.0163(2) Uani 1 0 .
O4 O 0.11320(17) 0.14290(17) 0.66632(19) 0.0168(10) Uani 1 0 .
O5 O -0.08742(17) 0.06854(17) 0.46941(19) 0.0169(10) Uani 1 0 .
N6 N 0.3032(2) 0.4122(2) 0.8272(3) 0.0230(13) Uani 1 0 .
C7 C 0.3272(3) 0.4731(3) 0.9415(3) 0.0311(18) Uani 1 0 .
C8 C 0.3877(4) 0.5663(3) 0.9981(4) 0.040(2) Uani 1 0 .
C9 C 0.4264(4) 0.5984(3) 0.9359(4) 0.047(2) Uani 1 0 .
C10 C 0.3993(3) 0.5384(3) 0.8191(4) 0.0402(19) Uani 1 0 .
C11 C 0.3374(3) 0.4456(3) 0.7651(3) 0.0276(16) Uani 1 0 .
C12 C 0.3047(3) 0.3800(3) 0.6371(3) 0.0345(18) Uani 1 0 .
C13 C 0.1880(3) 0.3441(3) 0.5714(3) 0.0334(17) Uani 1 0 .
O14 O 0.15953(18) 0.26927(17) 0.6005(2) 0.0218(10) Uani 1 0 .
O15 O 0.09877(18) 0.35606(18) 0.7908(2) 0.0199(10) Uani 1 0 .
C16 C 0.0069(3) 0.3518(3) 0.7209(3) 0.0229(16) Uani 1 0 .
O17 O -0.03707(18) 0.28069(18) 0.6191(2) 0.0207(11) Uani 1 0 .
C18 C -0.0576(3) 0.4363(3) 0.7622(3) 0.0267(16) Uani 1 0 .
C19 C -0.1143(4) 0.4710(3) 0.6654(4) 0.040(2) Uani 1 0 .
C20 C -0.1357(3) 0.3918(3) 0.7910(4) 0.0346(19) Uani 1 0 .
C21 C 0.0144(3) 0.5261(3) 0.8722(4) 0.0314(19) Uani 1 0 .
O22 O 0.10308(18) 0.06414(18) 0.4297(2) 0.0203(10) Uani 1 0 .
C23 C 0.0655(3) 0.0129(3) 0.3194(3) 0.0206(15) Uani 1 0 .
O24 O 0.02868(18) 0.02073(18) 0.7429(2) 0.0228(11) Uani 1 0 .
C25 C 0.1429(3) -0.0135(3) 0.2601(3) 0.0308(17) Uani 1 0 .
C26 C 0.2338(4) 0.0708(4) 0.3243(4) 0.062(3) Uani 1 0 .
C27 C 0.0894(4) -0.0289(5) 0.1329(4) 0.065(3) Uani 1 0 .
C28 C 0.1814(5) -0.1115(5) 0.2687(7) 0.082(4) Uani 1 0 .
O29 O -0.0366(2) 0.20845(18) 0.3942(2) 0.0264(11) Uani 1 0 .
C30 C -0.1246(3) 0.1794(3) 0.3067(3) 0.0242(16) Uani 1 0 .
O31 O 0.18475(19) -0.10081(18) 0.7282(2) 0.0256(11) Uani 1 0 .
C32 C -0.1550(4) 0.2450(3) 0.2375(4) 0.046(2) Uani 1 0 .
C33 C -0.0772(7) 0.2315(4) 0.1784(5) 0.084(4) Uani 1 0 .
C34 C -0.2629(6) 0.2078(5) 0.1436(6) 0.135(4) Uani 1 0 .
C35 C -0.1434(4) 0.3565(3) 0.3198(4) 0.044(2) Uani 1 0 .
O36 O 0.33718(18) 0.19837(18) 0.7481(2) 0.0232(11) Uani 1 0 .
C37 C 0.3546(3) 0.1062(3) 0.7106(3) 0.0223(15) Uani 1 0 .
O38 O 0.29091(18) 0.02958(18) 0.6786(2) 0.0232(11) Uani 1 0 .
C39 C 0.4630(3) 0.0871(3) 0.7091(3) 0.0278(17) Uani 1 0 .
C40 C 0.5019(4) 0.1649(4) 0.6767(5) 0.056(3) Uani 1 0 .
C41 C 0.4611(3) -0.0189(4) 0.6211(5) 0.046(2) Uani 1 0 .
C42 C 0.5336(4) 0.1030(4) 0.8326(4) 0.053(2) Uani 1 0 .
O43 O 0.24953(19) 0.27179(18) 0.9168(2) 0.0226(11) Uani 1 0 .
C44 C 0.2578(3) 0.1966(3) 0.9444(3) 0.0236(15) Uani 1 0 .
O45 O 0.23513(19) 0.10438(18) 0.8721(2) 0.0252(11) Uani 1 0 .
C46 C 0.3002(3) 0.2190(3) 1.0749(3) 0.0324(17) Uani 1 0 .
C47 C 0.3270(5) 0.3353(5) 1.1519(6) 0.0312(15) Uiso 0.6 0 .
C48 C 0.4040(7) 0.1718(7) 1.1019(8) 0.058(2) Uiso 0.6 0 .
C49 C 0.2145(7) 0.1740(7) 1.0930(8) 0.060(2) Uiso 0.6 0 .
C50 C 0.3242(10) 0.1202(10) 1.0953(11) 0.049(3) Uiso 0.4 0 .
C51 C 0.2164(12) 0.2650(12) 1.1214(13) 0.066(4) Uiso 0.4 0 .
C52 C 0.4022(10) 0.2876(10) 1.1378(11) 0.050(3) Uiso 0.4 0 .
C53 C 0.4292(3) 0.6605(3) 1.4791(4) 0.0332(10) Uiso 1 0 .
Cl54 Cl 0.55666(9) 0.72617(9) 1.56484(9) 0.0420(5) Uani 1 0 .
Cl55 Cl 0.41712(9) 0.58700(9) 1.33509(10) 0.0478(5) Uani 1 0 .
Cl56 Cl 0.40278(10) 0.58177(11) 1.54008(14) 0.0750(7) Uani 1 0 .
O57 O -0.2606(2) 0.2042(2) 0.4899(3) 0.0425(15) Uani 1 0 .
H1 H 0.3006 0.4495 0.9851 0.0432 Uiso 1 0 .
H2 H 0.4032 0.6083 1.08 0.0522 Uiso 1 0 .
H3 H 0.4736 0.6604 0.9738 0.0533 Uiso 1 0 .
H4 H 0.4241 0.5605 0.774 0.0458 Uiso 1 0 .
H5 H 0.326 0.4171 0.6022 0.0415 Uiso 1 0 .
H6 H 0.3408 0.3207 0.6278 0.0415 Uiso 1 0 .
H7 H 0.1504 0.4013 0.5921 0.0391 Uiso 1 0 .
H8 H 0.1694 0.3171 0.4885 0.0391 Uiso 1 0 .
H9 H -0.0651 0.4989 0.6483 0.0543 Uiso 1 0 .
H10 H -0.1575 0.4146 0.5964 0.0543 Uiso 1 0 .
H11 H -0.1567 0.5218 0.6891 0.0543 Uiso 1 0 .
H12 H -0.1776 0.4425 0.8184 0.0487 Uiso 1 0 .
H13 H -0.1814 0.3358 0.7229 0.0487 Uiso 1 0 .
H14 H -0.1004 0.3686 0.8503 0.0487 Uiso 1 0 .
H15 H 0.0656 0.5525 0.8554 0.0475 Uiso 1 0 .
H16 H -0.0244 0.5799 0.8986 0.0475 Uiso 1 0 .
H17 H 0.0496 0.5048 0.9331 0.0475 Uiso 1 0 .
H18 H 0.2821 0.0546 0.2878 0.067 Uiso 1 0 .
H19 H 0.2091 0.1339 0.3229 0.067 Uiso 1 0 .
H20 H 0.2679 0.0808 0.4037 0.067 Uiso 1 0 .
H21 H 0.0647 0.0358 0.1292 0.0705 Uiso 1 0 .
H22 H 0.134 -0.0473 0.0927 0.0705 Uiso 1 0 .
H23 H 0.0282 -0.0777 0.0914 0.0705 Uiso 1 0 .
H24 H 0.1244 -0.1662 0.2303 0.09 Uiso 1 0 .
H25 H 0.2318 -0.1338 0.2368 0.09 Uiso 1 0 .
H26 H 0.2124 -0.102 0.3506 0.09 Uiso 1 0 .
H27 H -0.0794 0.1612 0.1303 0.088 Uiso 1 0 .
H28 H -0.0906 0.2695 0.1329 0.088 Uiso 1 0 .
H29 H -0.0067 0.2549 0.2378 0.088 Uiso 1 0 .
H30 H -0.2841 0.2469 0.0994 0.1218 Uiso 1 0 .
H31 H -0.2724 0.1381 0.0948 0.1218 Uiso 1 0 .
H32 H -0.3142 0.2161 0.1821 0.1218 Uiso 1 0 .
H33 H -0.0738 0.3778 0.3789 0.0539 Uiso 1 0 .
H34 H -0.1564 0.3986 0.2779 0.0539 Uiso 1 0 .
H35 H -0.1908 0.3671 0.3575 0.0539 Uiso 1 0 .
H36 H 0.5696 0.1551 0.6775 0.0619 Uiso 1 0 .
H37 H 0.4554 0.1571 0.6001 0.0619 Uiso 1 0 .
H38 H 0.5032 0.2326 0.7311 0.0619 Uiso 1 0 .
H39 H 0.4168 -0.0273 0.5441 0.0627 Uiso 1 0 .
H40 H 0.5302 -0.03 0.623 0.0627 Uiso 1 0 .
H41 H 0.4371 -0.069 0.6383 0.0627 Uiso 1 0 .
H42 H 0.6033 0.0936 0.8385 0.0654 Uiso 1 0 .
H43 H 0.5326 0.1687 0.8869 0.0654 Uiso 1 0 .
H44 H 0.51 0.0531 0.8521 0.0654 Uiso 1 0 .
H45 H 0.3806 0.7094 1.4791 0.0455 Uiso 1 0 .
H46 H -0.182 0.2389 0.5496 0.0689 Uiso 1 0 .
H47 H -0.2702 0.1294 0.4223 0.0689 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
FE Fe 0.301 0.845 'International Tables Vol. IV (1974) Table 2.2B'
CL Cl 0.132 0.159 'International Tables Vol. IV (1974) Table 2.2B'
O O 0.008 0.006 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Fe1 O14 81.46(10) . . . no
O4 Fe1 O15 94.63(10) . . . no
O4 Fe1 O36 96.22(10) . . . no
O4 Fe1 O43 100.16(10) . . . no
O4 Fe1 N6 168.85(10) . . . no
O14 Fe1 O15 89.08(10) . . . no
O14 Fe1 O36 96.54(10) . . . no
O14 Fe1 O43 174.63(10) . . . no
O14 Fe1 N6 87.63(10) . . . no
O15 Fe1 O36 168.41(10) . . . no
O15 Fe1 O43 85.69(10) . . . no
O15 Fe1 N6 82.83(10) . . . no
O36 Fe1 O43 88.40(10) . . . no
O36 Fe1 N6 87.27(10) . . . no
O43 Fe1 N6 90.50(11) . . . no
O4 Fe2 O5 96.20(10) . . . no
O4 Fe2 O14 79.25(10) . . . no
O4 Fe2 O17 92.29(10) . . . no
O4 Fe2 O22 91.69(9) . . . no
O4 Fe2 O29 172.96(10) . . . no
O5 Fe2 O14 175.37(10) . . . no
O5 Fe2 O17 90.51(9) . . . no
O5 Fe2 O22 92.46(9) . . . no
O5 Fe2 O29 90.81(10) . . . no
O14 Fe2 O17 88.79(10) . . . no
O14 Fe2 O22 88.59(10) . . . no
O14 Fe2 O29 93.73(10) . . . no
O17 Fe2 O22 174.75(10) . . . no
O17 Fe2 O29 86.98(10) . . . no
O22 Fe2 O29 88.65(10) . . . no
O4 Fe3 O5 93.50(10) . . 2_556 no
O4 Fe3 O24 92.85(10) . . . no
O4 Fe3 O31 176.46(10) . . . no
O4 Fe3 O38 94.90(10) . . . no
O4 Fe3 O45 96.92(10) . . . no
O5 Fe3 O24 98.50(9) 2_556 . . no
O5 Fe3 O31 85.13(10) 2_556 . . no
O5 Fe3 O38 88.22(9) 2_556 . . no
O5 Fe3 O45 168.77(10) 2_556 . . no
O24 Fe3 O31 84.14(10) . . . no
O24 Fe3 O38 169.42(10) . . . no
O24 Fe3 O45 85.21(10) . . . no
O31 Fe3 O38 88.32(10) . . . no
O31 Fe3 O45 84.71(10) . . . no
O38 Fe3 O45 86.72(10) . . . no
Fe1 O4 Fe2 98.85(10) . . . no
Fe1 O4 Fe3 118.57(12) . . . no
Fe2 O4 Fe3 136.41(12) . . . no
Fe2 O5 Fe3 121.64(12) . . 2_556 no
Fe1 O14 Fe2 95.18(10) . . . no
Fe1 O14 C13 128.5(2) . . . no
Fe2 O14 C13 133.1(2) . . . no
Fe1 O15 C16 127.0(2) . . . no
Fe2 O17 C16 127.2(2) . . . no
Fe2 O22 C23 127.2(2) . . . no
Fe3 O24 C23 130.8(2) . . 2_556 no
Fe2 O29 C30 133.8(2) . . . no
Fe3 O31 C30 128.9(2) . . 2_556 no
Fe1 O36 C37 133.4(2) . . . no
Fe3 O38 C37 128.3(2) . . . no
Fe1 O43 C44 126.6(2) . . . no
Fe3 O45 C44 135.8(2) . . . no
H46 O57 H47 117.2(3) . . . no
Fe1 N6 C7 116.9(3) . . . no
Fe1 N6 C11 124.5(2) . . . no
C7 N6 C11 118.6(3) . . . no
N6 C7 C8 122.9(4) . . . no
N6 C7 H1 118.2(4) . . . no
C8 C7 H1 119.0(4) . . . no
C7 C8 C9 118.5(4) . . . no
C7 C8 H2 120.9(5) . . . no
C9 C8 H2 120.6(4) . . . no
C8 C9 C10 118.7(4) . . . no
C8 C9 H3 121.1(5) . . . no
C10 C9 H3 120.2(5) . . . no
C9 C10 C11 121.0(4) . . . no
C9 C10 H4 119.8(4) . . . no
C11 C10 H4 119.2(4) . . . no
N6 C11 C10 120.3(4) . . . no
N6 C11 C12 117.8(3) . . . no
C10 C11 C12 121.9(4) . . . no
C11 C12 C13 114.3(3) . . . no
C11 C12 H5 108.8(3) . . . no
C11 C12 H6 108.6(4) . . . no
C13 C12 H5 109.2(4) . . . no
C13 C12 H6 108.2(3) . . . no
H5 C12 H6 107.6(4) . . . no
O14 C13 C12 110.3(3) . . . no
O14 C13 H7 109.5(3) . . . no
O14 C13 H8 109.8(3) . . . no
C12 C13 H7 109.2(3) . . . no
C12 C13 H8 110.3(4) . . . no
H7 C13 H8 107.7(4) . . . no
O15 C16 O17 124.5(3) . . . no
O15 C16 C18 118.1(3) . . . no
O17 C16 C18 117.4(3) . . . no
C16 C18 C19 109.5(3) . . . no
C16 C18 C20 107.5(3) . . . no
C16 C18 C21 109.6(3) . . . no
C19 C18 C20 110.4(4) . . . no
C19 C18 C21 110.1(3) . . . no
C20 C18 C21 109.7(3) . . . no
C18 C19 H9 109.9(4) . . . no
C18 C19 H10 110.0(4) . . . no
C18 C19 H11 110.3(4) . . . no
H9 C19 H10 108.9(5) . . . no
H9 C19 H11 108.9(4) . . . no
H10 C19 H11 108.8(5) . . . no
C18 C20 H12 110.4(4) . . . no
C18 C20 H13 110.4(4) . . . no
C18 C20 H14 110.5(4) . . . no
H12 C20 H13 108.0(4) . . . no
H12 C20 H14 108.5(4) . . . no
H13 C20 H14 108.9(4) . . . no
C18 C21 H15 110.0(4) . . . no
C18 C21 H16 110.7(4) . . . no
C18 C21 H17 110.4(4) . . . no
H15 C21 H16 108.2(4) . . . no
H15 C21 H17 108.5(4) . . . no
H16 C21 H17 109.0(4) . . . no
O22 C23 O24 125.1(3) . . 2_556 no
O22 C23 C25 116.8(3) . . . no
O24 C23 C25 118.0(3) 2_556 . . no
C23 C25 C26 110.2(3) . . . no
C23 C25 C27 110.3(3) . . . no
C23 C25 C28 105.6(3) . . . no
C26 C25 C27 109.8(4) . . . no
C26 C25 C28 109.8(4) . . . no
C27 C25 C28 111.1(4) . . . no
C25 C26 H18 110.4(4) . . . no
C25 C26 H19 109.9(4) . . . no
C25 C26 H20 110.4(5) . . . no
H18 C26 H19 108.4(5) . . . no
H18 C26 H20 109.5(5) . . . no
H19 C26 H20 108.2(5) . . . no
C25 C27 H21 109.8(4) . . . no
C25 C27 H22 112.8(5) . . . no
C25 C27 H23 112.1(4) . . . no
H21 C27 H22 106.6(5) . . . no
H21 C27 H23 105.3(5) . . . no
H22 C27 H23 109.8(5) . . . no
C25 C28 H24 111.5(6) . . . no
C25 C28 H25 112.9(5) . . . no
C25 C28 H26 110.6(5) . . . no
H24 C28 H25 108.5(6) . . . no
H24 C28 H26 105.4(6) . . . no
H25 C28 H26 107.6(7) . . . no
O29 C30 O31 125.4(3) . . 2_556 no
O29 C30 C32 116.2(3) . . . no
O31 C30 C32 118.3(3) 2_556 . . no
C30 C32 C33 105.8(4) . . . no
C30 C32 C34 110.9(4) . . . no
C30 C32 C35 110.2(3) . . . no
C33 C32 C34 108.4(5) . . . no
C33 C32 C35 109.1(4) . . . no
C34 C32 C35 112.3(5) . . . no
C32 C33 H27 110.7(6) . . . no
C32 C33 H28 111.5(6) . . . no
C32 C33 H29 109.7(4) . . . no
H27 C33 H28 109.5(5) . . . no
H27 C33 H29 107.3(7) . . . no
H28 C33 H29 108.0(7) . . . no
C32 C34 H30 113.1(6) . . . no
C32 C34 H31 113.2(6) . . . no
C32 C34 H32 108.6(6) . . . no
H30 C34 H31 111.2(7) . . . no
H30 C34 H32 104.9(7) . . . no
H31 C34 H32 105.3(7) . . . no
C32 C35 H33 110.2(4) . . . no
C32 C35 H34 110.6(4) . . . no
C32 C35 H35 110.8(4) . . . no
H33 C35 H34 108.1(5) . . . no
H33 C35 H35 108.4(5) . . . no
H34 C35 H35 108.7(4) . . . no
O36 C37 O38 125.1(3) . . . no
O36 C37 C39 117.0(3) . . . no
O38 C37 C39 117.9(3) . . . no
C37 C39 C40 109.9(3) . . . no
C37 C39 C41 111.4(3) . . . no
C37 C39 C42 106.0(3) . . . no
C40 C39 C41 108.4(4) . . . no
C40 C39 C42 109.6(4) . . . no
C41 C39 C42 111.6(4) . . . no
C39 C40 H36 110.8(4) . . . no
C39 C40 H37 109.7(4) . . . no
C39 C40 H38 109.8(4) . . . no
H36 C40 H37 109.0(5) . . . no
H36 C40 H38 109.3(5) . . . no
H37 C40 H38 108.2(5) . . . no
C39 C41 H39 110.4(4) . . . no
C39 C41 H40 110.1(4) . . . no
C39 C41 H41 110.7(4) . . . no
H39 C41 H40 108.1(5) . . . no
H39 C41 H41 109.2(4) . . . no
H40 C41 H41 108.3(5) . . . no
C39 C42 H42 110.5(4) . . . no
C39 C42 H43 110.8(4) . . . no
C39 C42 H44 109.5(4) . . . no
H42 C42 H43 109.7(5) . . . no
H42 C42 H44 107.6(5) . . . no
H43 C42 H44 108.6(5) . . . no
O43 C44 O45 124.6(3) . . . no
O43 C44 C46 118.0(3) . . . no
O45 C44 C46 117.4(3) . . . no
C44 C46 C47 111.0(4) . . . no
C44 C46 C48 106.5(4) . . . no
C44 C46 C49 106.2(4) . . . no
C44 C46 C50 111.8(5) . . . no
C44 C46 C51 107.9(6) . . . no
C44 C46 C52 109.3(6) . . . no
C47 C46 C48 107.1(5) . . . no
C47 C46 C49 110.7(5) . . . no
C47 C46 C50 136.0(6) . . . no
C47 C46 C51 67.0(6) . . . no
C47 C46 C52 48.9(6) . . . no
C48 C46 C49 115.3(6) . . . no
C48 C46 C50 50.3(6) . . . no
C48 C46 C51 144.8(7) . . . no
C48 C46 C52 60.6(6) . . . no
C49 C46 C50 66.1(6) . . . no
C49 C46 C51 46.5(6) . . . no
C49 C46 C52 143.7(7) . . . no
C50 C46 C51 108.4(8) . . . no
C50 C46 C52 106.0(7) . . . no
C51 C46 C52 113.5(8) . . . no
C46 C47 C51 56.1(6) . . . no
C46 C47 C52 63.8(7) . . . no
C51 C47 C52 117.2(9) . . . no
C46 C48 C50 65.0(7) . . . no
C46 C48 C52 58.1(6) . . . no
C50 C48 C52 117.1(10) . . . no
C46 C49 C50 57.8(6) . . . no
C46 C49 C51 67.1(9) . . . no
C50 C49 C51 119.4(11) . . . no
C46 C50 C48 64.8(7) . . . no
C46 C50 C49 56.0(6) . . . no
C48 C50 C49 119.6(10) . . . no
C46 C51 C47 56.8(6) . . . no
C46 C51 C49 66.4(9) . . . no
C47 C51 C49 119.7(12) . . . no
C46 C52 C47 67.4(7) . . . no
C46 C52 C48 61.3(6) . . . no
C47 C52 C48 125.2(11) . . . no
Cl54 C53 Cl55 109.7(2) . . . no
Cl54 C53 Cl56 109.7(2) . . . no
Cl54 C53 H45 108.8(3) . . . no
Cl55 C53 Cl56 110.4(2) . . . no
Cl55 C53 H45 109.3(3) . . . no
Cl56 C53 H45 109.0(3) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O4 1.900(2) . . no
Fe1 O14 1.972(2) . . no
Fe1 O15 2.039(2) . . no
Fe1 O36 2.026(2) . . no
Fe1 O43 2.009(2) . . no
Fe1 N6 2.197(3) . . no
Fe2 O4 1.961(2) . . no
Fe2 O5 1.947(2) . . no
Fe2 O14 2.001(2) . . no
Fe2 O17 2.063(2) . . no
Fe2 O22 2.068(2) . . no
Fe2 O29 2.011(2) . . no
Fe3 O4 1.884(2) . . no
Fe3 O5 1.979(2) . 2_556 no
Fe3 O5 1.979(2) . 2_556 no
Fe3 O24 2.054(2) . . no
Fe3 O31 2.057(2) . . no
Fe3 O38 2.054(2) . . no
Fe3 O45 2.029(2) . . no
Cl54 C53 1.766(4) . . no
Cl55 C53 1.754(4) . . no
Cl56 C53 1.770(4) . . no
O14 C13 1.406(4) . . no
O15 C16 1.262(4) . . no
O17 C16 1.271(4) . . no
O22 C23 1.271(4) . . no
O24 C23 1.252(4) . 2_556 no
O29 C30 1.282(4) . . no
O31 C30 1.252(4) . 2_556 no
O36 C37 1.269(4) . . no
O38 C37 1.270(4) . . no
O43 C44 1.270(4) . . no
O45 C44 1.261(4) . . no
O57 H46 1.079(3) . . no
O57 H47 1.073(3) . . no
N6 C7 1.352(5) . . no
N6 C11 1.349(5) . . no
C7 C8 1.375(6) . . no
C7 H1 0.972(4) . . no
C8 C9 1.378(6) . . no
C8 H2 0.970(4) . . no
C9 C10 1.371(6) . . no
C9 H3 0.962(4) . . no
C10 C11 1.383(5) . . no
C10 H4 0.962(4) . . no
C11 C12 1.498(5) . . no
C12 C13 1.526(5) . . no
C12 H5 0.961(4) . . no
C12 H6 0.962(4) . . no
C13 H7 0.961(4) . . no
C13 H8 0.960(4) . . no
C16 C18 1.533(5) . . no
C18 C19 1.521(6) . . no
C18 C20 1.530(6) . . no
C18 C21 1.533(5) . . no
C19 H9 0.953(5) . . no
C19 H10 0.953(4) . . no
C19 H11 0.954(4) . . no
C20 H12 0.962(4) . . no
C20 H13 0.956(4) . . no
C20 H14 0.950(5) . . no
C21 H15 0.960(4) . . no
C21 H16 0.955(4) . . no
C21 H17 0.951(4) . . no
C23 C25 1.529(5) . . no
C25 C26 1.516(6) . . no
C25 C27 1.523(6) . . no
C25 C28 1.524(7) . . no
C26 H18 0.949(4) . . no
C26 H19 0.964(6) . . no
C26 H20 0.951(5) . . no
C27 H21 0.995(6) . . no
C27 H22 0.940(5) . . no
C27 H23 0.957(5) . . no
C28 H24 0.970(7) . . no
C28 H25 0.942(5) . . no
C28 H26 0.981(7) . . no
C30 C32 1.528(5) . . no
C32 C33 1.541(8) . . no
C32 C34 1.503(7) . . no
C32 C35 1.519(6) . . no
C33 H27 0.954(5) . . no
C33 H28 0.946(5) . . no
C33 H29 0.972(8) . . no
C34 H30 0.943(5) . . no
C34 H31 0.938(6) . . no
C34 H32 1.013(10) . . no
C35 H33 0.960(5) . . no
C35 H34 0.956(4) . . no
C35 H35 0.952(5) . . no
C37 C39 1.533(5) . . no
C39 C40 1.543(6) . . no
C39 C41 1.510(6) . . no
C39 C42 1.516(6) . . no
C40 H36 0.947(4) . . no
C40 H37 0.959(6) . . no
C40 H38 0.956(5) . . no
C41 H39 0.952(5) . . no
C41 H40 0.964(4) . . no
C41 H41 0.951(5) . . no
C42 H42 0.955(5) . . no
C42 H43 0.943(5) . . no
C42 H44 0.967(6) . . no
C44 C46 1.536(5) . . no
C46 C47 1.549(8) . . no
C46 C48 1.555(10) . . no
C46 C49 1.527(10) . . no
C46 C50 1.558(13) . . no
C46 C51 1.536(16) . . no
C46 C52 1.506(13) . . no
C47 C51 1.704(16) . . no
C47 C52 1.264(14) . . no
C48 C50 1.322(15) . . no
C48 C52 1.544(15) . . no
C49 C50 1.684(16) . . no
C49 C51 1.210(17) . . no
C53 H45 0.958(4) . . no
