#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:40:41 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042050.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_7042050
loop_
_publ_author_name
'Kitos, Alexandros A.'
'Papatriantafyllopoulou, Constantina'
'Tasiopoulos, Anastasios J.'
'Perlepes, Spyros P.'
'Escuer, Albert'
'Nastopoulos, Vassilios'
_publ_section_title
;
 Binding of ligands containing carbonyl and phenol groups to iron(iii):
 new Fe6, Fe10 and Fe12 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3240
_journal_page_last               3251
_journal_paper_doi               10.1039/c6dt04830g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C102 H106 Fe10 N2 O30, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C103 H110 Cl2 Fe10 N2 O39'
_chemical_formula_weight         2629.32
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-07 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.695(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.692(3)
_cell_length_b                   17.496(2)
_cell_length_c                   27.706(4)
_cell_measurement_reflns_used    6192
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4820
_cell_measurement_theta_min      3.7110
_cell_volume                     11993(3)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics
;ORTEP-3 for Windows (Farrugia, 1997); PLATON (Spek, 1990);
MERCURY (Bruno et al. 2002); DIAMOND (Brandenburg, 2014); 
X-SEED (Barbour, 2001)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova with Atlas detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29340
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.155
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10500
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1113P)²+62.2471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8100
_reflns_number_total             10500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04830g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7042046--7042050.cif.'
_cod_database_code               7042050
_shelx_shelxl_version_number     2014/7
_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.
;
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.42639(3) 0.81089(4) 0.48857(3) 0.0281(2) Uani 1 1 d . . . . .
Fe2 Fe 0.37394(3) 0.97190(5) 0.44152(3) 0.0299(2) Uani 1 1 d . . . . .
Fe3 Fe 0.46216(4) 1.22702(4) 0.50683(4) 0.0320(2) Uani 1 1 d . . . . .
Fe4 Fe 0.49182(3) 0.93694(4) 0.46068(3) 0.0248(2) Uani 1 1 d . . . . .
Fe5 Fe 0.44124(3) 1.09642(4) 0.42019(3) 0.0270(2) Uani 1 1 d . . . . .
C1A C 0.2571(3) 0.9773(4) 0.3796(3) 0.0468(18) Uani 1 1 d . . . . .
C1B C 0.3894(3) 0.7210(3) 0.5536(2) 0.0310(13) Uani 1 1 d . . . . .
C1C C 0.4209(3) 1.3564(3) 0.5461(3) 0.0373(14) Uani 1 1 d . . . . .
C2A C 0.2512(3) 1.0442(4) 0.4059(3) 0.0455(17) Uani 1 1 d . . . . .
C2B C 0.3384(2) 0.7033(3) 0.5112(2) 0.0324(13) Uani 1 1 d . . . . .
C2C C 0.4181(3) 1.4114(3) 0.5071(3) 0.0354(14) Uani 1 1 d . . . . .
C3A C 0.2033(3) 1.0863(6) 0.3808(3) 0.069(3) Uani 1 1 d . . . . .
H3A H 0.1990 1.1305 0.3972 0.083 Uiso 1 1 calc R U . . .
C3B C 0.2969(3) 0.6775(3) 0.5236(3) 0.0383(15) Uani 1 1 d . . . . .
H3B H 0.2627 0.6677 0.4957 0.046 Uiso 1 1 calc R U . . .
C3C C 0.4121(3) 1.4890(4) 0.5168(3) 0.0443(16) Uani 1 1 d . . . . .
H3C H 0.4097 1.5254 0.4914 0.053 Uiso 1 1 calc R U . . .
C4A C 0.1625(3) 1.0628(7) 0.3322(4) 0.079(3) Uani 1 1 d . . . . .
H4A H 0.1316 1.0928 0.3149 0.095 Uiso 1 1 calc R U . . .
C4B C 0.3060(3) 0.6666(4) 0.5756(3) 0.0449(16) Uani 1 1 d . . . . .
H4B H 0.2782 0.6497 0.5830 0.054 Uiso 1 1 calc R U . . .
C4C C 0.4096(3) 1.5118(4) 0.5626(3) 0.0486(18) Uani 1 1 d . . . . .
H4C H 0.4054 1.5633 0.5682 0.058 Uiso 1 1 calc R U . . .
C5A C 0.1667(3) 0.9968(7) 0.3092(3) 0.077(3) Uani 1 1 d . . . . .
H5A H 0.1377 0.9798 0.2777 0.092 Uiso 1 1 calc R U . . .
C5B C 0.3568(3) 0.6808(4) 0.6176(3) 0.0478(17) Uani 1 1 d . . . . .
H5B H 0.3631 0.6724 0.6531 0.057 Uiso 1 1 calc R U . . .
C5C C 0.4134(3) 1.4585(4) 0.6005(3) 0.0474(17) Uani 1 1 d . . . . .
H5C H 0.4128 1.4744 0.6323 0.057 Uiso 1 1 calc R U . . .
C6A C 0.2134(3) 0.9545(5) 0.3317(3) 0.060(2) Uani 1 1 d . . . . .
H6A H 0.2160 0.9099 0.3147 0.072 Uiso 1 1 calc R U . . .
C6B C 0.3981(3) 0.7073(3) 0.6071(3) 0.0399(15) Uani 1 1 d . . . . .
H6B H 0.4321 0.7163 0.6356 0.048 Uiso 1 1 calc R U . . .
C6C C 0.4180(3) 1.3828(4) 0.5923(3) 0.0444(16) Uani 1 1 d . . . . .
H6C H 0.4191 1.3477 0.6180 0.053 Uiso 1 1 calc R U . . .
C7A C 0.2938(3) 1.0656(4) 0.4581(3) 0.0411(16) Uani 1 1 d . . . . .
C7B C 0.3275(2) 0.7120(3) 0.4551(2) 0.0298(13) Uani 1 1 d . . . . .
C7C C 0.4259(3) 1.3885(3) 0.4607(3) 0.0364(14) Uani 1 1 d . . . . .
C8A C 0.2826(3) 1.1115(4) 0.4973(3) 0.0453(17) Uani 1 1 d . . . . .
C8B C 0.2831(3) 0.6693(3) 0.4112(2) 0.0356(14) Uani 1 1 d . . . . .
C8C C 0.4118(3) 1.4420(4) 0.4144(3) 0.0427(16) Uani 1 1 d . . . . .
C9A C 0.3220(3) 1.1600(4) 0.5321(3) 0.0525(18) Uani 1 1 d . . . . .
H9A H 0.3543 1.1651 0.5298 0.063 Uiso 1 1 calc R U . . .
C9B C 0.2563(3) 0.7026(4) 0.3607(3) 0.0477(17) Uani 1 1 d . . . . .
H9B H 0.2657 0.7515 0.3549 0.057 Uiso 1 1 calc R U . . .
C9C C 0.4483(4) 1.4513(4) 0.3934(3) 0.0515(19) Uani 1 1 d . . . . .
H9C H 0.4805 1.4239 0.4076 0.062 Uiso 1 1 calc R U . . .
C10A C 0.3142(4) 1.2009(5) 0.5702(4) 0.065(2) Uani 1 1 d . . . . .
H10A H 0.3406 1.2347 0.5927 0.078 Uiso 1 1 calc R U . . .
C10B C 0.2156(4) 0.6632(5) 0.3189(3) 0.068(2) Uani 1 1 d . . . . .
H10B H 0.1976 0.6856 0.2850 0.082 Uiso 1 1 calc R U . . .
C10C C 0.4362(5) 1.5017(5) 0.3510(4) 0.070(3) Uani 1 1 d . . . . .
H10C H 0.4609 1.5100 0.3372 0.084 Uiso 1 1 calc R U . . .
C11A C 0.2674(4) 1.1919(5) 0.5753(4) 0.065(2) Uani 1 1 d . . . . .
H11A H 0.2625 1.2192 0.6016 0.078 Uiso 1 1 calc R U . . .
C11B C 0.2021(4) 0.5925(5) 0.3275(3) 0.072(3) Uani 1 1 d . . . . .
H11B H 0.1740 0.5671 0.2994 0.087 Uiso 1 1 calc R U . . .
C11C C 0.3867(6) 1.5402(5) 0.3292(3) 0.080(4) Uani 1 1 d . . . . .
H11C H 0.3782 1.5733 0.3003 0.096 Uiso 1 1 calc R U . . .
C12A C 0.2280(4) 1.1431(5) 0.5418(4) 0.065(2) Uani 1 1 d . . . . .
H12A H 0.1966 1.1371 0.5457 0.078 Uiso 1 1 calc R U . . .
C12B C 0.2287(3) 0.5570(4) 0.3763(3) 0.061(2) Uani 1 1 d . . . . .
H12B H 0.2196 0.5074 0.3811 0.073 Uiso 1 1 calc R U . . .
C12C C 0.3516(4) 1.5300(4) 0.3493(3) 0.070(3) Uani 1 1 d . . . . .
H12C H 0.3189 1.5560 0.3340 0.084 Uiso 1 1 calc R U . . .
C13A C 0.2345(3) 1.1025(4) 0.5021(3) 0.0512(19) Uani 1 1 d . . . . .
H13A H 0.2075 1.0698 0.4790 0.061 Uiso 1 1 calc R U . . .
C13B C 0.2694(3) 0.5957(4) 0.4185(3) 0.0416(15) Uani 1 1 d . . . . .
H13B H 0.2877 0.5721 0.4519 0.050 Uiso 1 1 calc R U . . .
C13C C 0.3629(3) 1.4818(4) 0.3920(3) 0.0538(19) Uani 1 1 d . . . . .
H13C H 0.3382 1.4757 0.4059 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4345(3) 1.1212(5) 0.3083(3) 0.0561(19) Uani 1 1 d . . . . .
H14 H 0.4315 1.0682 0.3068 0.067 Uiso 1 1 calc R U . . .
C15 C 0.4352(4) 1.1591(6) 0.2648(3) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.4316 1.1322 0.2344 0.083 Uiso 1 1 calc R U . . .
C16 C 0.4415(4) 1.2378(5) 0.2673(3) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.4427 1.2649 0.2389 0.078 Uiso 1 1 calc R U . . .
C17 C 0.4460(4) 1.2742(5) 0.3128(4) 0.069(2) Uani 1 1 d . . . . .
H17 H 0.4498 1.3271 0.3154 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4449(3) 1.2341(4) 0.3542(3) 0.0529(19) Uani 1 1 d . . . . .
H18 H 0.4491 1.2605 0.3850 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3341(3) 1.0443(5) 0.3264(3) 0.057(2) Uani 1 1 d . . . . .
H19A H 0.3470 1.0796 0.3083 0.086 Uiso 1 1 calc R U . . .
H19B H 0.2995 1.0609 0.3225 0.086 Uiso 1 1 calc R U . . .
H19C H 0.3308 0.9944 0.3108 0.086 Uiso 1 1 calc R U . . .
C20 C 0.3534(3) 0.8963(4) 0.5269(3) 0.0541(19) Uani 1 1 d . . . . .
H20A H 0.3167 0.8871 0.5007 0.081 Uiso 1 1 calc R U . . .
H20B H 0.3556 0.9444 0.5444 0.081 Uiso 1 1 calc R U . . .
H20C H 0.3650 0.8561 0.5534 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3917(3) 0.8594(4) 0.3683(2) 0.0443(16) Uani 1 1 d . . . . .
H21A H 0.3534 0.8531 0.3543 0.066 Uiso 1 1 calc R U . . .
H21B H 0.4079 0.8111 0.3676 0.066 Uiso 1 1 calc R U . . .
H21C H 0.3992 0.8956 0.3464 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4452(3) 0.6652(4) 0.4366(4) 0.061(2) Uani 1 1 d . . . . .
H22A H 0.4700 0.6448 0.4244 0.091 Uiso 1 1 calc R U . . .
H22B H 0.4099 0.6692 0.4066 0.091 Uiso 1 1 calc R U . . .
H22C H 0.4436 0.6318 0.4634 0.091 Uiso 1 1 calc R U . . .
C23 C 0.3519(3) 1.2082(4) 0.4124(3) 0.0456(17) Uani 1 1 d . . . . .
H23A H 0.3399 1.2290 0.4373 0.068 Uiso 1 1 calc R U . . .
H23B H 0.3285 1.1669 0.3927 0.068 Uiso 1 1 calc R U . . .
H23C H 0.3508 1.2473 0.3877 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5235(4) 0.8447(5) 0.3870(3) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.4968 0.8782 0.3615 0.094 Uiso 1 1 calc R U . . .
H24B H 0.5136 0.7926 0.3762 0.094 Uiso 1 1 calc R U . . .
H24C H 0.5580 0.8553 0.3883 0.094 Uiso 1 1 calc R U . . .
C25 C 0.5267(3) 1.0259(5) 0.3913(3) 0.057(2) Uani 1 1 d . . . . .
H25A H 0.5579 0.9975 0.4153 0.086 Uiso 1 1 calc R U . . .
H25B H 0.5352 1.0794 0.3943 0.086 Uiso 1 1 calc R U . . .
H25C H 0.5157 1.0094 0.3548 0.086 Uiso 1 1 calc R U . . .
N N 0.4379(2) 1.1574(3) 0.35282(19) 0.0353(12) Uani 1 1 d . . . . .
O1A O 0.30132(17) 0.9356(3) 0.39858(19) 0.0449(11) Uani 1 1 d . . . . .
O1B O 0.43023(16) 0.7486(2) 0.54674(16) 0.0334(9) Uani 1 1 d . . . . .
O1C O 0.4261(2) 1.2829(2) 0.54033(19) 0.0429(11) Uani 1 1 d . . . . .
O2A O 0.34192(17) 1.0475(2) 0.47400(19) 0.0385(10) Uani 1 1 d . . . . .
O2C O 0.44596(19) 1.3260(2) 0.45796(18) 0.0399(10) Uani 1 1 d . . . . .
O2B O 0.35524(17) 0.7551(2) 0.44130(16) 0.0352(10) Uani 1 1 d . . . . .
O3 O 0.50228(15) 1.1434(2) 0.48113(14) 0.0254(8) Uani 1 1 d . . . . .
O4 O 0.44693(15) 1.0174(2) 0.47735(15) 0.0247(8) Uani 1 1 d . . . . .
O5 O 0.46287(18) 0.7384(2) 0.45938(17) 0.0345(10) Uani 1 1 d . . . . .
O6 O 0.38739(16) 0.8979(2) 0.50052(16) 0.0293(9) Uani 1 1 d . . . . .
O7 O 0.37177(16) 1.0414(2) 0.38280(16) 0.0334(9) Uani 1 1 d . . . . .
O8 O 0.41392(16) 0.8870(2) 0.42313(15) 0.0279(8) Uani 1 1 d . . . . .
O9 O 0.40537(16) 1.1808(2) 0.44128(16) 0.0330(9) Uani 1 1 d . . . . .
O11 O 0.48368(16) 1.0131(2) 0.40536(15) 0.0281(8) Uani 1 1 d . . . . .
O12 O 0.52642(17) 0.8564(2) 0.43951(16) 0.0317(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5000 0.55744(17) 0.7500 0.0579(7) Uani 1 2 d DS T P . .
O13A O 0.5349(7) 0.5967(9) 0.7905(7) 0.177(5) Uani 0.5 1 d D U P A 1
O14A O 0.5267(8) 0.5094(8) 0.7334(8) 0.177(5) Uani 0.5 1 d D U P A 1
O13B O 0.5144(9) 0.5988(9) 0.7970(7) 0.177(5) Uani 0.5 1 d D U P A 2
O14B O 0.5425(7) 0.5066(8) 0.7572(8) 0.177(5) Uani 0.5 1 d D U P A 2
Cl2 Cl 0.4268(3) 0.9372(4) 0.2225(3) 0.104(2) Uani 0.5 1 d D . P B -1
O15 O 0.4075(7) 0.9477(8) 0.2561(6) 0.129(6) Uani 0.5 1 d D U P B -1
O16 O 0.3893(6) 0.9374(11) 0.1738(5) 0.166(7) Uani 0.5 1 d D U P B -1
O17 O 0.4536(8) 0.8741(8) 0.2316(8) 0.204(9) Uani 0.5 1 d D U P B -1
O18 O 0.4594(7) 0.9933(9) 0.2269(9) 0.213(9) Uani 0.5 1 d D U P B -1
C26 C 0.2610(8) 0.7894(11) 0.2339(8) 0.089(6) Uani 0.5 1 d D U P . .
H26A H 0.2663 0.7900 0.2706 0.134 Uiso 0.5 1 calc R U P . .
H26B H 0.2386 0.7467 0.2152 0.134 Uiso 0.5 1 calc R U P . .
H26C H 0.2438 0.8360 0.2163 0.134 Uiso 0.5 1 calc R U P . .
O10 O 0.3136(9) 0.7824(15) 0.2332(7) 0.159(8) Uani 0.5 1 d D U P . .
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
O1B Fe1 O3 102.16(17) . 5_676
O1B Fe1 O6 97.21(17) . .
O3 Fe1 O6 97.89(16) 5_676 .
O1B Fe1 O5 97.59(18) . .
O3 Fe1 O5 80.52(16) 5_676 .
O6 Fe1 O5 165.11(17) . .
O1B Fe1 O2B 86.60(17) . .
O3 Fe1 O2B 165.89(17) 5_676 .
O6 Fe1 O2B 91.87(17) . .
O5 Fe1 O2B 87.42(17) . .
O1B Fe1 O8 173.37(17) . .
O3 Fe1 O8 81.73(15) 5_676 .
O6 Fe1 O8 76.82(15) . .
O5 Fe1 O8 88.31(16) . .
O2B Fe1 O8 90.67(15) . .
O1A Fe2 O4 172.55(18) . .
O1A Fe2 O6 92.93(18) . .
O4 Fe2 O6 94.47(16) . .
O1A Fe2 O7 93.22(18) . .
O4 Fe2 O7 79.33(16) . .
O6 Fe2 O7 170.86(17) . .
O1A Fe2 O2A 86.9(2) . .
O4 Fe2 O2A 93.86(17) . .
O6 Fe2 O2A 91.04(17) . .
O7 Fe2 O2A 96.04(18) . .
O1A Fe2 O8 97.94(18) . .
O4 Fe2 O8 82.64(15) . .
O6 Fe2 O8 78.99(15) . .
O7 Fe2 O8 93.46(16) . .
O2A Fe2 O8 169.10(17) . .
O1C Fe3 O5 106.49(19) . 5_676
O1C Fe3 O9 106.5(2) . .
O5 Fe3 O9 143.96(18) 5_676 .
O1C Fe3 O12 87.42(17) . 5_676
O5 Fe3 O12 95.20(18) 5_676 5_676
O9 Fe3 O12 100.36(17) . 5_676
O1C Fe3 O2C 83.42(17) . .
O5 Fe3 O2C 85.83(18) 5_676 .
O9 Fe3 O2C 83.91(17) . .
O12 Fe3 O2C 170.69(16) 5_676 .
O1C Fe3 O3 166.74(16) . .
O5 Fe3 O3 76.83(15) 5_676 .
O9 Fe3 O3 74.41(15) . .
O12 Fe3 O3 79.44(15) 5_676 .
O2C Fe3 O3 109.76(16) . .
O12 Fe4 O4 102.15(17) . 5_676
O12 Fe4 O11 98.98(16) . .
O4 Fe4 O11 99.07(16) 5_676 .
O12 Fe4 O4 173.66(16) . .
O4 Fe4 O4 84.09(16) 5_676 .
O11 Fe4 O4 80.93(15) . .
O12 Fe4 O3 82.32(15) . 5_676
O4 Fe4 O3 82.04(15) 5_676 5_676
O11 Fe4 O3 178.04(15) . 5_676
O4 Fe4 O3 97.62(15) . 5_676
O12 Fe4 O8 94.84(16) . .
O4 Fe4 O8 152.59(16) 5_676 .
O11 Fe4 O8 99.33(15) . .
O4 Fe4 O8 78.96(15) . .
O3 Fe4 O8 79.07(14) 5_676 .
O3 Fe5 O7 156.59(17) . .
O3 Fe5 O9 77.76(16) . .
O7 Fe5 O9 91.07(17) . .
O3 Fe5 O11 97.04(16) . .
O7 Fe5 O11 93.43(17) . .
O9 Fe5 O11 174.70(17) . .
O3 Fe5 O4 83.12(15) . .
O7 Fe5 O4 78.21(15) . .
O9 Fe5 O4 98.47(16) . .
O11 Fe5 O4 79.73(15) . .
O3 Fe5 N 103.15(18) . .
O7 Fe5 N 97.89(18) . .
O9 Fe5 N 93.13(19) . .
O11 Fe5 N 89.04(18) . .
O4 Fe5 N 167.79(18) . .
O1A C1A C6A 118.4(8) . .
O1A C1A C2A 123.4(6) . .
C6A C1A C2A 118.2(7) . .
O1B C1B C2B 124.3(5) . .
O1B C1B C6B 117.4(6) . .
C2B C1B C6B 118.3(6) . .
O1C C1C C6C 119.4(6) . .
O1C C1C C2C 122.7(6) . .
C6C C1C C2C 117.8(5) . .
C3A C2A C1A 118.7(7) . .
C3A C2A C7A 121.7(8) . .
C1A C2A C7A 119.6(6) . .
C1B C2B C3B 119.2(6) . .
C1B C2B C7B 121.3(6) . .
C3B C2B C7B 119.5(6) . .
C3C C2C C1C 118.5(6) . .
C3C C2C C7C 120.9(6) . .
C1C C2C C7C 120.5(5) . .
C4A C3A C2A 120.5(10) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C4B C3B C2B 121.2(6) . .
C4B C3B H3B 119.4 . .
C2B C3B H3B 119.4 . .
C4C C3C C2C 121.4(7) . .
C4C C3C H3C 119.3 . .
C2C C3C H3C 119.3 . .
C5A C4A C3A 120.7(8) . .
C5A C4A H4A 119.6 . .
C3A C4A H4A 119.6 . .
C3B C4B C5B 120.0(7) . .
C3B C4B H4B 120.0 . .
C5B C4B H4B 120.0 . .
C3C C4C C5C 119.7(6) . .
C3C C4C H4C 120.2 . .
C5C C4C H4C 120.2 . .
C4A C5A C6A 120.7(9) . .
C4A C5A H5A 119.6 . .
C6A C5A H5A 119.6 . .
C6B C5B C4B 120.5(6) . .
C6B C5B H5B 119.8 . .
C4B C5B H5B 119.8 . .
C6C C5C C4C 120.9(7) . .
C6C C5C H5C 119.5 . .
C4C C5C H5C 119.5 . .
C5A C6A C1A 121.0(9) . .
C5A C6A H6A 119.5 . .
C1A C6A H6A 119.5 . .
C5B C6B C1B 120.7(6) . .
C5B C6B H6B 119.6 . .
C1B C6B H6B 119.6 . .
C5C C6C C1C 121.6(7) . .
C5C C6C H6C 119.2 . .
C1C C6C H6C 119.2 . .
O2A C7A C2A 123.4(6) . .
O2A C7A C8A 114.8(6) . .
C2A C7A C8A 121.8(6) . .
O2B C7B C2B 121.9(5) . .
O2B C7B C8B 116.7(5) . .
C2B C7B C8B 121.4(5) . .
O2C C7C C2C 123.0(6) . .
O2C C7C C8C 116.8(6) . .
C2C C7C C8C 120.2(5) . .
C9A C8A C13A 119.4(7) . .
C9A C8A C7A 119.0(6) . .
C13A C8A C7A 121.5(7) . .
C9B C8B C13B 118.8(6) . .
C9B C8B C7B 119.2(5) . .
C13B C8B C7B 121.9(6) . .
C9C C8C C13C 120.1(7) . .
C9C C8C C7C 118.5(7) . .
C13C C8C C7C 121.4(7) . .
C10A C9A C8A 120.7(7) . .
C10A C9A H9A 119.6 . .
C8A C9A H9A 119.6 . .
C8B C9B C10B 120.2(7) . .
C8B C9B H9B 119.9 . .
C10B C9B H9B 119.9 . .
C8C C9C C10C 119.3(8) . .
C8C C9C H9C 120.4 . .
C10C C9C H9C 120.4 . .
C9A C10A C11A 120.2(9) . .
C9A C10A H10A 119.9 . .
C11A C10A H10A 119.9 . .
C11B C10B C9B 119.8(7) . .
C11B C10B H10B 120.1 . .
C9B C10B H10B 120.1 . .
C9C C10C C11C 119.2(9) . .
C9C C10C H10C 120.4 . .
C11C C10C H10C 120.4 . .
C12A C11A C10A 120.1(8) . .
C12A C11A H11A 120.0 . .
C10A C11A H11A 120.0 . .
C10B C11B C12B 121.6(7) . .
C10B C11B H11B 119.2 . .
C12B C11B H11B 119.2 . .
C12C C11C C10C 120.9(8) . .
C12C C11C H11C 119.5 . .
C10C C11C H11C 119.5 . .
C11A C12A C13A 120.7(8) . .
C11A C12A H12A 119.7 . .
C13A C12A H12A 119.7 . .
C11B C12B C13B 119.2(7) . .
C11B C12B H12B 120.4 . .
C13B C12B H12B 120.4 . .
C11C C12C C13C 121.1(9) . .
C11C C12C H12C 119.4 . .
C13C C12C H12C 119.4 . .
C12A C13A C8A 118.8(8) . .
C12A C13A H13A 120.6 . .
C8A C13A H13A 120.6 . .
C12B C13B C8B 120.3(7) . .
C12B C13B H13B 119.8 . .
C8B C13B H13B 119.8 . .
C12C C13C C8C 119.3(9) . .
C12C C13C H13C 120.3 . .
C8C C13C H13C 120.3 . .
N C14 C15 123.2(8) . .
N C14 H14 118.4 . .
C15 C14 H14 118.4 . .
C14 C15 C16 119.0(8) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 117.7(7) . .
C17 C16 H16 121.1 . .
C15 C16 H16 121.1 . .
C18 C17 C16 120.8(8) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
N C18 C17 123.0(7) . .
N C18 H18 118.5 . .
C17 C18 H18 118.5 . .
O7 C19 H19A 109.5 . .
O7 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O7 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O6 C20 H20A 109.5 . .
O6 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O6 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O8 C21 H21A 109.5 . .
O8 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O8 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O5 C22 H22A 109.5 . .
O5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O9 C23 H23A 109.5 . .
O9 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O9 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O12 C24 H24A 109.5 . .
O12 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O12 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O11 C25 H25A 109.5 . .
O11 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O11 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C18 N C14 116.2(6) . .
C18 N Fe5 121.7(4) . .
C14 N Fe5 121.8(5) . .
C1A O1A Fe2 126.2(4) . .
C1B O1B Fe1 127.2(4) . .
C1C O1C Fe3 132.2(4) . .
C7A O2A Fe2 128.8(5) . .
C7C O2C Fe3 130.7(4) . .
C7B O2B Fe1 129.4(4) . .
Fe1 O3 Fe5 149.9(2) 5_676 .
Fe1 O3 Fe4 103.42(16) 5_676 5_676
Fe5 O3 Fe4 96.93(15) . 5_676
Fe1 O3 Fe3 98.89(15) 5_676 .
Fe5 O3 Fe3 101.41(16) . .
Fe4 O3 Fe3 94.32(15) 5_676 .
Fe4 O4 Fe2 153.0(2) 5_676 .
Fe4 O4 Fe5 97.90(15) 5_676 .
Fe2 O4 Fe5 100.19(16) . .
Fe4 O4 Fe4 95.91(16) 5_676 .
Fe2 O4 Fe4 101.31(16) . .
Fe5 O4 Fe4 97.58(16) . .
C22 O5 Fe3 125.1(4) . 5_676
C22 O5 Fe1 128.1(4) . .
Fe3 O5 Fe1 103.34(17) 5_676 .
C20 O6 Fe1 127.3(4) . .
C20 O6 Fe2 120.7(4) . .
Fe1 O6 Fe2 106.18(18) . .
C19 O7 Fe5 127.7(4) . .
C19 O7 Fe2 130.1(4) . .
Fe5 O7 Fe2 101.67(17) . .
C21 O8 Fe2 118.9(4) . .
C21 O8 Fe4 120.9(4) . .
Fe2 O8 Fe4 97.08(15) . .
C21 O8 Fe1 120.9(4) . .
Fe2 O8 Fe1 98.01(16) . .
Fe4 O8 Fe1 95.69(15) . .
C23 O9 Fe3 125.7(4) . .
C23 O9 Fe5 127.9(4) . .
Fe3 O9 Fe5 106.06(18) . .
C25 O11 Fe4 120.1(4) . .
C25 O11 Fe5 125.0(4) . .
Fe4 O11 Fe5 101.73(17) . .
C24 O12 Fe4 126.9(4) . .
C24 O12 Fe3 124.4(4) . 5_676
Fe4 O12 Fe3 103.87(18) . 5_676
O13A Cl1 O13A 116.2(10) . 2_656
O13A Cl1 O14A 110.4(6) . 2_656
O13A Cl1 O14A 108.6(6) 2_656 2_656
O13A Cl1 O14A 108.6(6) . .
O13A Cl1 O14A 110.4(6) 2_656 .
O14A Cl1 O14A 101.8(10) 2_656 .
O13B Cl1 O13B 116.8(10) . 2_656
O13B Cl1 O14B 109.3(6) . 2_656
O13B Cl1 O14B 109.1(6) 2_656 2_656
O13B Cl1 O14B 109.1(5) . .
O13B Cl1 O14B 109.3(6) 2_656 .
O14B Cl1 O14B 102.3(9) 2_656 .
O15 Cl2 O16 111.2(9) . .
O15 Cl2 O17 111.9(10) . .
O16 Cl2 O17 109.3(9) . .
O15 Cl2 O18 108.9(9) . .
O16 Cl2 O18 107.2(10) . .
O17 Cl2 O18 108.2(10) . .
O10 C26 H26A 109.5 . .
O10 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O10 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1B 1.909(4) .
Fe1 O3 1.938(4) 5_676
Fe1 O6 1.978(4) .
Fe1 O5 2.004(4) .
Fe1 O2B 2.057(4) .
Fe1 O8 2.148(4) .
Fe2 O1A 1.927(4) .
Fe2 O4 1.975(4) .
Fe2 O6 1.986(4) .
Fe2 O7 2.010(4) .
Fe2 O2A 2.016(4) .
Fe2 O8 2.050(4) .
Fe3 O1C 1.909(4) .
Fe3 O5 1.951(4) 5_676
Fe3 O9 1.964(4) .
Fe3 O12 2.005(4) 5_676
Fe3 O2C 2.118(4) .
Fe3 O3 2.143(4) .
Fe4 O12 1.937(4) .
Fe4 O4 1.961(4) 5_676
Fe4 O11 1.966(4) .
Fe4 O4 2.063(4) .
Fe4 O3 2.090(4) 5_676
Fe4 O8 2.118(4) .
Fe5 O3 1.955(4) .
Fe5 O7 1.978(4) .
Fe5 O9 2.007(4) .
Fe5 O11 2.027(4) .
Fe5 O4 2.054(4) .
Fe5 N 2.116(5) .
C1A O1A 1.315(8) .
C1A C6A 1.394(10) .
C1A C2A 1.427(11) .
C1B O1B 1.320(7) .
C1B C2B 1.406(9) .
C1B C6B 1.409(9) .
C1C O1C 1.312(7) .
C1C C6C 1.396(9) .
C1C C2C 1.424(9) .
C2A C3A 1.399(10) .
C2A C7A 1.446(10) .
C2B C3B 1.415(9) .
C2B C7B 1.454(8) .
C2C C3C 1.408(9) .
C2C C7C 1.451(9) .
C3A C4A 1.377(14) .
C3A H3A 0.9300 .
C3B C4B 1.358(9) .
C3B H3B 0.9300 .
C3C C4C 1.361(10) .
C3C H3C 0.9300 .
C4A C5A 1.349(15) .
C4A H4A 0.9300 .
C4B C5B 1.388(10) .
C4B H4B 0.9300 .
C4C C5C 1.374(10) .
C4C H4C 0.9300 .
C5A C6A 1.374(13) .
C5A H5A 0.9300 .
C5B C6B 1.381(10) .
C5B H5B 0.9300 .
C5C C6C 1.360(9) .
C5C H5C 0.9300 .
C6A H6A 0.9300 .
C6B H6B 0.9300 .
C6C H6C 0.9300 .
C7A O2A 1.243(7) .
C7A C8A 1.491(10) .
C7B O2B 1.251(7) .
C7B C8B 1.486(8) .
C7C O2C 1.245(7) .
C7C C8C 1.492(9) .
C8A C9A 1.377(11) .
C8A C13A 1.404(10) .
C8B C9B 1.382(9) .
C8B C13B 1.384(9) .
C8C C9C 1.381(10) .
C8C C13C 1.396(11) .
C9A C10A 1.369(11) .
C9A H9A 0.9300 .
C9B C10B 1.383(10) .
C9B H9B 0.9300 .
C9C C10C 1.386(11) .
C9C H9C 0.9300 .
C10A C11A 1.376(12) .
C10A H10A 0.9300 .
C10B C11B 1.344(12) .
C10B H10B 0.9300 .
C10C C11C 1.397(15) .
C10C H10C 0.9300 .
C11A C12A 1.367(13) .
C11A H11A 0.9300 .
C11B C12B 1.364(11) .
C11B H11B 0.9300 .
C11C C12C 1.332(15) .
C11C H11C 0.9300 .
C12A C13A 1.390(12) .
C12A H12A 0.9300 .
C12B C13B 1.382(10) .
C12B H12B 0.9300 .
C12C C13C 1.369(11) .
C12C H12C 0.9300 .
C13A H13A 0.9300 .
C13B H13B 0.9300 .
C13C H13C 0.9300 .
C14 N 1.353(9) .
C14 C15 1.383(11) .
C14 H14 0.9300 .
C15 C16 1.385(13) .
C15 H15 0.9300 .
C16 C17 1.369(12) .
C16 H16 0.9300 .
C17 C18 1.358(11) .
C17 H17 0.9300 .
C18 N 1.353(9) .
C18 H18 0.9300 .
C19 O7 1.437(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O6 1.428(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O8 1.443(7) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O5 1.415(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O9 1.414(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 O12 1.434(8) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O11 1.427(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
O3 Fe1 1.938(4) 5_676
O3 Fe4 2.090(4) 5_676
O4 Fe4 1.961(4) 5_676
O5 Fe3 1.951(4) 5_676
O12 Fe3 2.005(4) 5_676
Cl1 O13A 1.30(2) .
Cl1 O13A 1.300(19) 2_656
Cl1 O14A 1.331(19) 2_656
Cl1 O14A 1.331(19) .
Cl1 O13B 1.382(19) .
Cl1 O13B 1.382(19) 2_656
Cl1 O14B 1.416(19) 2_656
Cl1 O14B 1.416(19) .
Cl2 O15 1.276(8) .
Cl2 O16 1.280(8) .
Cl2 O17 1.291(8) .
Cl2 O18 1.303(8) .
C26 O10 1.470(10) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
