#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013252.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_7013252
loop_
_publ_author_name
'Athanassios K. Boudalis'
'Françoise Dahan'
'Azzedine Bousseksou'
'Jean-Pierre Tuchagues'
'Spyros P. Perlepes'
_publ_section_title
;
 Use of the di-2-pyridyl ketone/3,5-di-tert-butylcatechol
 “blend” in iron(III) chemistry: a cationic tetranuclear
 cluster and an anionic trinuclear complex
;
_journal_issue                   17
_journal_name_full               'Dalton Trans.'
_journal_page_first              3411
_journal_page_last               3418
_journal_paper_doi               10.1039/b305873e
_journal_year                    2003
_chemical_formula_sum            'C104 H126 Cl2 Fe4 N8 O24'
_chemical_formula_weight         2166.43
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                99.013(12)
_cell_angle_beta                 101.928(11)
_cell_angle_gamma                108.254(12)
_cell_formula_units_Z            1
_cell_length_a                   11.2904(11)
_cell_length_b                   15.3440(17)
_cell_length_c                   17.2747(16)
_cell_measurement_temperature    180(2)
_cell_volume                     2700.6(6)
_computing_cell_refinement       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_collection       'STOE-IPDS software (Stoe, 2.93, 1997)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'Imaging Plate Detector System'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26615
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8319
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                7159
_reflns_number_total             9838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305873e.txt
_cod_data_source_block           (1)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2700.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7013252
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47552(2) 0.525567(18) 0.410168(17) 0.01581(7) Uani 1 d . . .
Fe2 Fe 0.53358(3) 0.49534(2) 0.236289(18) 0.01996(8) Uani 1 d . . .
O1 O 0.38217(12) 0.45852(9) 0.28816(8) 0.0202(3) Uani 1 d . . .
O2 O 0.62444(12) 0.52957(9) 0.35975(8) 0.0192(3) Uani 1 d . . .
O3 O 0.51632(12) 0.65639(9) 0.41357(8) 0.0206(3) Uani 1 d . . .
O4 O 0.53070(12) 0.58126(8) 0.53531(8) 0.0181(3) Uani 1 d . . .
O5 O 0.69353(13) 0.58404(10) 0.23595(9) 0.0258(3) Uani 1 d . . .
O6 O 0.45507(14) 0.43086(10) 0.12184(9) 0.0283(3) Uani 1 d . . .
O7 O 0.18576(14) 0.39818(11) 0.18741(9) 0.0324(4) Uani 1 d . . .
O8 O 0.53830(16) 0.38131(11) 0.01689(10) 0.0371(4) Uani 1 d . . .
N1 N 0.27731(15) 0.51692(11) 0.39504(11) 0.0224(4) Uani 1 d . . .
N2 N 0.60091(16) 0.37820(12) 0.22460(11) 0.0252(4) Uani 1 d . . .
N3 N 0.43283(16) 0.58948(12) 0.21061(11) 0.0245(4) Uani 1 d . . .
N4 N 0.25997(19) 0.28258(15) 0.05339(13) 0.0432(5) Uani 1 d . . .
H4A H 0.2644 0.3366 0.0823 0.048 Uiso 1 calc R . .
C1 C 0.27229(19) 0.47524(15) 0.25266(13) 0.0256(5) Uani 1 d . . .
C2 C 0.20505(18) 0.49589(14) 0.31858(13) 0.0241(4) Uani 1 d . . .
C3 C 0.0800(2) 0.49736(17) 0.30111(16) 0.0334(5) Uani 1 d . . .
H3 H 0.0274 0.4782 0.2465 0.037 Uiso 1 calc R . .
C4 C 0.0334(2) 0.52685(17) 0.36386(17) 0.0369(6) Uani 1 d . . .
H4 H -0.0507 0.5304 0.3529 0.041 Uiso 1 calc R . .
C5 C 0.1099(2) 0.55113(16) 0.44259(16) 0.0330(5) Uani 1 d . . .
H5 H 0.0798 0.5722 0.4868 0.036 Uiso 1 calc R . .
C6 C 0.2314(2) 0.54436(15) 0.45632(14) 0.0277(5) Uani 1 d . . .
H6 H 0.2837 0.5596 0.5107 0.030 Uiso 1 calc R . .
C7 C 0.56206(17) 0.67703(13) 0.55497(13) 0.0196(4) Uani 1 d . . .
C8 C 0.59723(18) 0.73200(13) 0.63322(13) 0.0217(4) Uani 1 d . . .
H8 H 0.5989 0.7036 0.6783 0.024 Uiso 1 calc R . .
C9 C 0.63038(19) 0.82979(14) 0.64555(13) 0.0249(4) Uani 1 d . . .
C10 C 0.62752(19) 0.86803(14) 0.57700(14) 0.0254(4) Uani 1 d . . .
H10 H 0.6520 0.9347 0.5856 0.028 Uiso 1 calc R . .
C11 C 0.59133(18) 0.81529(13) 0.49727(13) 0.0223(4) Uani 1 d . . .
C12 C 0.55578(17) 0.71651(13) 0.48649(12) 0.0202(4) Uani 1 d . . .
C13 C 0.6762(2) 0.89534(14) 0.73059(14) 0.0311(5) Uani 1 d . . .
C14 C 0.8246(2) 0.9385(2) 0.75604(18) 0.0526(7) Uani 1 d . . .
H14A H 0.8546 0.9806 0.8106 0.058 Uiso 1 calc R . .
H14B H 0.8540 0.9746 0.7172 0.058 Uiso 1 calc R . .
H14C H 0.8602 0.8879 0.7566 0.058 Uiso 1 calc R . .
C15 C 0.6340(3) 0.84416(17) 0.79470(16) 0.0472(7) Uani 1 d . . .
H15A H 0.6658 0.8891 0.8479 0.052 Uiso 1 calc R . .
H15B H 0.6699 0.7939 0.7973 0.052 Uiso 1 calc R . .
H15C H 0.5391 0.8166 0.7801 0.052 Uiso 1 calc R . .
C16 C 0.6225(3) 0.97507(19) 0.73175(17) 0.0512(7) Uani 1 d . . .
H16A H 0.6532 1.0160 0.7868 0.056 Uiso 1 calc R . .
H16B H 0.5276 0.9483 0.7156 0.056 Uiso 1 calc R . .
H16C H 0.6523 1.0121 0.6936 0.056 Uiso 1 calc R . .
C17 C 0.5852(2) 0.85966(14) 0.42384(14) 0.0262(5) Uani 1 d . . .
C18 C 0.6679(2) 0.83171(16) 0.37159(15) 0.0329(5) Uani 1 d . . .
H18A H 0.6383 0.7627 0.3544 0.036 Uiso 1 calc R . .
H18B H 0.7589 0.8565 0.4036 0.036 Uiso 1 calc R . .
H18C H 0.6594 0.8580 0.3235 0.036 Uiso 1 calc R . .
C19 C 0.6365(2) 0.96774(15) 0.44963(15) 0.0355(5) Uani 1 d . . .
H19A H 0.5858 0.9883 0.4834 0.039 Uiso 1 calc R . .
H19B H 0.6288 0.9933 0.4011 0.039 Uiso 1 calc R . .
H19C H 0.7277 0.9908 0.4809 0.039 Uiso 1 calc R . .
C20 C 0.4436(2) 0.82515(16) 0.37301(15) 0.0333(5) Uani 1 d . . .
H20A H 0.4094 0.7560 0.3563 0.037 Uiso 1 calc R . .
H20B H 0.4387 0.8510 0.3245 0.037 Uiso 1 calc R . .
H20C H 0.3921 0.8464 0.4057 0.037 Uiso 1 calc R . .
C21 C 0.3097(2) 0.55897(16) 0.21307(14) 0.0285(5) Uani 1 d . . .
C22 C 0.2251(3) 0.6008(2) 0.18033(19) 0.0536(8) Uani 1 d . . .
H22 H 0.1368 0.5776 0.1808 0.059 Uiso 1 calc R . .
C23 C 0.2705(3) 0.6766(2) 0.14701(19) 0.0551(8) Uani 1 d . . .
H23 H 0.2137 0.7063 0.1248 0.061 Uiso 1 calc R . .
C24 C 0.3972(3) 0.70845(18) 0.14612(16) 0.0412(6) Uani 1 d . . .
H24 H 0.4306 0.7610 0.1241 0.045 Uiso 1 calc R . .
C25 C 0.4755(2) 0.66241(15) 0.17796(14) 0.0316(5) Uani 1 d . . .
H25 H 0.5635 0.6835 0.1766 0.035 Uiso 1 calc R . .
C26 C 0.4904(2) 0.36172(15) 0.08504(14) 0.0301(5) Uani 1 d . . .
C27 C 0.5880(2) 0.33924(15) 0.14714(14) 0.0298(5) Uani 1 d . . .
C28 C 0.6602(3) 0.28613(19) 0.12537(17) 0.0448(6) Uani 1 d . . .
H28 H 0.6523 0.2617 0.0697 0.049 Uiso 1 calc R . .
C29 C 0.7444(3) 0.26965(19) 0.18707(18) 0.0491(7) Uani 1 d . . .
H29 H 0.7946 0.2328 0.1742 0.054 Uiso 1 calc R . .
C30 C 0.7548(2) 0.30670(19) 0.26633(18) 0.0449(6) Uani 1 d . . .
H30 H 0.8110 0.2949 0.3091 0.049 Uiso 1 calc R . .
C31 C 0.6826(2) 0.36158(16) 0.28388(15) 0.0325(5) Uani 1 d . . .
H31 H 0.6911 0.3881 0.3392 0.036 Uiso 1 calc R . .
C32 C 0.3699(2) 0.27292(17) 0.04412(14) 0.0360(5) Uani 1 d . . .
C33 C 0.3636(3) 0.18854(18) -0.00001(16) 0.0490(7) Uani 1 d . . .
H33 H 0.4403 0.1802 -0.0084 0.054 Uiso 1 calc R . .
C34 C 0.2466(3) 0.1163(2) -0.03200(18) 0.0599(8) Uani 1 d . . .
H34 H 0.2426 0.0572 -0.0614 0.066 Uiso 1 calc R . .
C35 C 0.1352(3) 0.1283(2) -0.0221(2) 0.0657(9) Uani 1 d . . .
H35 H 0.0539 0.0781 -0.0446 0.072 Uiso 1 calc R . .
C36 C 0.1421(3) 0.2137(2) 0.02070(19) 0.0598(8) Uani 1 d . . .
H36 H 0.0658 0.2243 0.0272 0.066 Uiso 1 calc R . .
C37 C 0.73877(17) 0.60481(13) 0.37743(13) 0.0195(4) Uani 1 d . . .
C38 C 0.77589(18) 0.63211(14) 0.30955(13) 0.0218(4) Uani 1 d . . .
C39 C 0.89323(18) 0.70769(15) 0.32122(14) 0.0258(5) Uani 1 d . . .
C40 C 0.96209(19) 0.75367(15) 0.40134(14) 0.0282(5) Uani 1 d . . .
H40 H 1.0410 0.8050 0.4105 0.031 Uiso 1 calc R . .
C41 C 0.92412(19) 0.73022(15) 0.46944(14) 0.0268(5) Uani 1 d . . .
C42 C 0.81019(18) 0.65289(14) 0.45626(13) 0.0223(4) Uani 1 d . . .
H42 H 0.7821 0.6336 0.5011 0.024 Uiso 1 calc R . .
C43 C 0.9415(2) 0.74312(17) 0.25105(16) 0.0353(5) Uani 1 d . . .
C44 C 0.8701(4) 0.8041(3) 0.2218(3) 0.0985(16) Uani 1 d . . .
H44A H 0.8826 0.8560 0.2673 0.108 Uiso 1 calc R . .
H44B H 0.7775 0.7663 0.2000 0.108 Uiso 1 calc R . .
H44C H 0.9034 0.8300 0.1790 0.108 Uiso 1 calc R . .
C45 C 0.9215(3) 0.6633(3) 0.1813(2) 0.0804(12) Uani 1 d . . .
H45A H 0.9539 0.6889 0.1381 0.088 Uiso 1 calc R . .
H45B H 0.8288 0.6254 0.1600 0.088 Uiso 1 calc R . .
H45C H 0.9686 0.6234 0.2003 0.088 Uiso 1 calc R . .
C46 C 1.0867(3) 0.7994(3) 0.2774(2) 0.0725(11) Uani 1 d . . .
H46A H 1.1063 0.8530 0.3232 0.080 Uiso 1 calc R . .
H46B H 1.1133 0.8228 0.2317 0.080 Uiso 1 calc R . .
H46C H 1.1338 0.7587 0.2942 0.080 Uiso 1 calc R . .
C47 C 1.00394(19) 0.79254(15) 0.55422(14) 0.0298(5) Uani 1 d . . .
C48 C 0.9561(2) 0.75106(18) 0.62177(15) 0.0392(6) Uani 1 d . . .
H48A H 1.0097 0.7926 0.6749 0.043 Uiso 1 calc R . .
H48B H 0.9624 0.6884 0.6182 0.043 Uiso 1 calc R . .
H48C H 0.8656 0.7456 0.6155 0.043 Uiso 1 calc R . .
C49 C 0.9924(2) 0.89070(17) 0.56132(17) 0.0446(6) Uani 1 d . . .
H49A H 1.0437 0.9311 0.6153 0.049 Uiso 1 calc R . .
H49B H 0.9013 0.8842 0.5537 0.049 Uiso 1 calc R . .
H49C H 1.0250 0.9193 0.5194 0.049 Uiso 1 calc R . .
C50 C 1.1472(2) 0.80405(17) 0.56728(16) 0.0381(6) Uani 1 d . . .
H50A H 1.1971 0.8440 0.6217 0.042 Uiso 1 calc R . .
H50B H 1.1806 0.8337 0.5260 0.042 Uiso 1 calc R . .
H50C H 1.1555 0.7419 0.5625 0.042 Uiso 1 calc R . .
C51 C 0.1303(2) 0.31278(17) 0.21269(17) 0.0424(6) Uani 1 d . . .
H51A H 0.0720 0.2629 0.1650 0.047 Uiso 1 calc R . .
H51B H 0.0813 0.3245 0.2513 0.047 Uiso 1 calc R . .
H51C H 0.1997 0.2929 0.2389 0.047 Uiso 1 calc R . .
C52 C 0.6469(2) 0.46746(18) 0.03703(16) 0.0435(6) Uani 1 d . . .
H52A H 0.6760 0.4769 -0.0117 0.048 Uiso 1 calc R . .
H52B H 0.7175 0.4643 0.0790 0.048 Uiso 1 calc R . .
H52C H 0.6217 0.5203 0.0576 0.048 Uiso 1 calc R . .
Cl1 Cl 0.20753(8) 0.85981(6) 0.00922(5) 0.0645(2) Uani 1 d . . .
O9 O 0.3389(3) 0.8721(2) 0.0310(2) 0.1069(11) Uani 1 d . . .
O10 O 0.1410(3) 0.7605(2) -0.0148(2) 0.1013(9) Uani 1 d . . .
O11 O 0.1574(4) 0.8805(2) -0.0668(2) 0.1196(11) Uani 1 d . . .
O12 O 0.1730(3) 0.9095(3) 0.0655(2) 0.1433(15) Uani 1 d . . .
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
_geom_angle_publ_flag
O3 Fe1 O4 151.69(6) . 2_666 ?
O3 Fe1 O2 88.28(6) . . ?
O4 Fe1 O2 100.55(5) 2_666 . ?
O3 Fe1 O4 79.61(5) . . ?
O4 Fe1 O4 72.27(6) 2_666 . ?
O2 Fe1 O4 114.98(5) . . ?
O3 Fe1 O1 104.29(6) . . ?
O4 Fe1 O1 103.91(5) 2_666 . ?
O2 Fe1 O1 76.57(5) . . ?
O4 Fe1 O1 168.15(5) . . ?
O3 Fe1 N1 86.52(6) . . ?
O4 Fe1 N1 98.50(6) 2_666 . ?
O2 Fe1 N1 148.79(6) . . ?
O4 Fe1 N1 94.27(6) . . ?
O1 Fe1 N1 74.99(6) . . ?
O5 Fe2 O6 103.20(7) . . ?
O5 Fe2 O1 149.13(6) . . ?
O6 Fe2 O1 103.79(6) . . ?
O5 Fe2 O2 81.61(6) . . ?
O6 Fe2 O2 164.37(6) . . ?
O1 Fe2 O2 76.39(5) . . ?
O5 Fe2 N3 92.23(6) . . ?
O6 Fe2 N3 85.36(6) . . ?
O1 Fe2 N3 75.36(6) . . ?
O2 Fe2 N3 109.50(6) . . ?
O5 Fe2 N2 93.68(6) . . ?
O6 Fe2 N2 77.26(6) . . ?
O1 Fe2 N2 106.63(6) . . ?
O2 Fe2 N2 87.66(6) . . ?
N3 Fe2 N2 162.51(7) . . ?
C1 O1 Fe2 116.43(12) . . ?
C1 O1 Fe1 117.55(12) . . ?
Fe2 O1 Fe1 101.24(6) . . ?
C37 O2 Fe1 125.49(11) . . ?
C37 O2 Fe2 109.61(11) . . ?
Fe1 O2 Fe2 102.36(6) . . ?
C12 O3 Fe1 117.89(12) . . ?
C7 O4 Fe1 139.82(12) . 2_666 ?
C7 O4 Fe1 112.43(11) . . ?
Fe1 O4 Fe1 107.73(6) 2_666 . ?
C38 O5 Fe2 116.03(12) . . ?
C26 O6 Fe2 122.00(13) . . ?
C1 O7 C51 113.78(18) . . ?
C52 O8 C26 113.06(17) . . ?
C2 N1 C6 119.55(18) . . ?
C2 N1 Fe1 115.99(13) . . ?
C6 N1 Fe1 123.71(14) . . ?
C27 N2 C31 118.76(19) . . ?
C27 N2 Fe2 112.50(13) . . ?
C31 N2 Fe2 125.70(15) . . ?
C25 N3 C21 119.52(18) . . ?
C25 N3 Fe2 124.43(15) . . ?
C21 N3 Fe2 114.59(13) . . ?
C32 N4 C36 123.5(3) . . ?
C32 N4 H4A 118.2 . . ?
C36 N4 H4A 118.2 . . ?
O1 C1 O7 111.99(16) . . ?
O1 C1 C21 109.83(16) . . ?
O7 C1 C21 104.61(17) . . ?
O1 C1 C2 108.89(16) . . ?
O7 C1 C2 110.88(16) . . ?
C21 C1 C2 110.60(17) . . ?
N1 C2 C3 121.3(2) . . ?
N1 C2 C1 115.29(16) . . ?
C3 C2 C1 123.38(19) . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.8(2) . . ?
N1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O4 C7 C8 124.90(17) . . ?
O4 C7 C12 113.23(17) . . ?
C8 C7 C12 121.87(17) . . ?
C7 C8 C9 119.45(18) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 117.86(19) . . ?
C8 C9 C13 122.26(19) . . ?
C10 C9 C13 119.79(18) . . ?
C11 C10 C9 124.56(18) . . ?
C11 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C10 C11 C12 116.35(18) . . ?
C10 C11 C17 122.87(17) . . ?
C12 C11 C17 120.75(18) . . ?
O3 C12 C7 116.78(16) . . ?
O3 C12 C11 123.36(18) . . ?
C7 C12 C11 119.86(18) . . ?
C16 C13 C15 107.1(2) . . ?
C16 C13 C9 111.04(19) . . ?
C15 C13 C9 112.73(18) . . ?
C16 C13 C14 108.8(2) . . ?
C15 C13 C14 108.0(2) . . ?
C9 C13 C14 109.08(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 111.97(18) . . ?
C11 C17 C18 110.54(17) . . ?
C19 C17 C18 107.19(18) . . ?
C11 C17 C20 108.65(17) . . ?
C19 C17 C20 108.66(17) . . ?
C18 C17 C20 109.80(19) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 120.7(2) . . ?
N3 C21 C1 114.71(17) . . ?
C22 C21 C1 124.6(2) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.2(2) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
N3 C25 C24 122.6(2) . . ?
N3 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
O6 C26 O8 114.00(18) . . ?
O6 C26 C32 109.60(18) . . ?
O8 C26 C32 101.17(18) . . ?
O6 C26 C27 110.60(18) . . ?
O8 C26 C27 110.89(18) . . ?
C32 C26 C27 110.19(18) . . ?
N2 C27 C28 122.6(2) . . ?
N2 C27 C26 114.04(18) . . ?
C28 C27 C26 123.4(2) . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 H28 121.0 . . ?
C29 C28 H28 121.0 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
N2 C31 C30 121.5(2) . . ?
N2 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
N4 C32 C33 118.4(2) . . ?
N4 C32 C26 113.7(2) . . ?
C33 C32 C26 127.9(2) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N4 C36 C35 118.4(3) . . ?
N4 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
O2 C37 C42 122.63(17) . . ?
O2 C37 C38 115.29(17) . . ?
C42 C37 C38 122.03(18) . . ?
O5 C38 C37 116.49(17) . . ?
O5 C38 C39 123.83(18) . . ?
C37 C38 C39 119.67(19) . . ?
C40 C39 C38 116.27(19) . . ?
C40 C39 C43 120.11(19) . . ?
C38 C39 C43 123.5(2) . . ?
C39 C40 C41 124.87(19) . . ?
C39 C40 H40 117.6 . . ?
C41 C40 H40 117.6 . . ?
C40 C41 C42 117.7(2) . . ?
C40 C41 C47 119.14(18) . . ?
C42 C41 C47 123.10(19) . . ?
C37 C42 C41 119.36(19) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C44 C43 C45 109.3(3) . . ?
C44 C43 C46 109.4(3) . . ?
C45 C43 C46 105.4(2) . . ?
C44 C43 C39 108.7(2) . . ?
C45 C43 C39 112.1(2) . . ?
C46 C43 C39 111.8(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C41 111.88(17) . . ?
C48 C47 C50 108.51(19) . . ?
C41 C47 C50 110.32(19) . . ?
C48 C47 C49 108.2(2) . . ?
C41 C47 C49 109.03(18) . . ?
C50 C47 C49 108.86(18) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C51 H51A 109.5 . . ?
O7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C52 H52A 109.5 . . ?
O8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O12 Cl1 O9 113.38(19) . . ?
O12 Cl1 O10 117.7(2) . . ?
O9 Cl1 O10 105.13(18) . . ?
O12 Cl1 O11 105.7(2) . . ?
O9 Cl1 O11 117.2(2) . . ?
O10 Cl1 O11 97.12(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O3 1.9020(13) . ?
Fe1 O4 2.0045(13) 2_666 ?
Fe1 O2 2.0363(13) . ?
Fe1 O4 2.0791(14) . ?
Fe1 O1 2.0820(14) . ?
Fe1 N1 2.1576(16) . ?
Fe2 O5 1.8923(14) . ?
Fe2 O6 1.9460(15) . ?
Fe2 O1 2.0570(14) . ?
Fe2 O2 2.0698(14) . ?
Fe2 N3 2.1444(17) . ?
Fe2 N2 2.1576(17) . ?
O1 C1 1.384(2) . ?
O2 C37 1.373(2) . ?
O3 C12 1.335(2) . ?
O4 C7 1.367(2) . ?
O4 Fe1 2.0045(13) 2_666 ?
O5 C38 1.346(2) . ?
O6 C26 1.359(3) . ?
O7 C1 1.424(3) . ?
O7 C51 1.442(3) . ?
O8 C52 1.427(3) . ?
O8 C26 1.429(3) . ?
N1 C2 1.331(3) . ?
N1 C6 1.338(3) . ?
N2 C27 1.335(3) . ?
N2 C31 1.343(3) . ?
N3 C25 1.332(3) . ?
N3 C21 1.333(3) . ?
N4 C32 1.334(3) . ?
N4 C36 1.352(3) . ?
N4 H4A 0.8800 . ?
C1 C21 1.533(3) . ?
C1 C2 1.539(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.381(3) . ?
C7 C12 1.410(3) . ?
C8 C9 1.397(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(3) . ?
C9 C13 1.528(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(3) . ?
C11 C17 1.530(3) . ?
C13 C16 1.525(3) . ?
C13 C15 1.525(3) . ?
C13 C14 1.533(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.531(3) . ?
C17 C18 1.533(3) . ?
C17 C20 1.534(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.385(3) . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C32 1.531(3) . ?
C26 C27 1.533(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.386(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.369(4) . ?
C33 C34 1.367(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.381(3) . ?
C37 C38 1.405(3) . ?
C38 C39 1.412(3) . ?
C39 C40 1.387(3) . ?
C39 C43 1.535(3) . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(3) . ?
C41 C47 1.532(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.494(4) . ?
C43 C45 1.502(4) . ?
C43 C46 1.523(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.529(3) . ?
C47 C50 1.535(3) . ?
C47 C49 1.540(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 O12 1.337(3) . ?
Cl1 O9 1.396(3) . ?
Cl1 O10 1.419(3) . ?
Cl1 O11 1.442(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O6 0.88 2.08 2.523(3) 110.3 .
N4 H4A O7 0.88 2.37 3.107(3) 141.1 .
