#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339245.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_4339245
loop_
_publ_author_name
'Bronisz, Robert'
_publ_section_title
;
 Tetrazol-2-yl as a donor group for incorporation of a spin-crossover
 function based on Fe(II) ions into a coordination network.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6733
_journal_page_last               6739
_journal_paper_doi               10.1021/ic070223r
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
'C30 H48 Fe2 N48, 0.33(C6 H18 O3), 3(C2 O), 4(Cl O4)'
_chemical_formula_sum            'C38 H54 Cl4 Fe2 N48 O20'
_chemical_formula_weight         1756.79
_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                   17.2576(8)
_cell_length_b                   17.2576(8)
_cell_length_c                   20.8493(13)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      3.74
_cell_volume                     5377.5(5)
_computing_cell_refinement       'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_data_collection       'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_data_reduction        'Oxford Diffraction  (Poland) Sp. z o.o.'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         3.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.9255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2694
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0520
_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)+(0.0880P)²+20.3807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                3765
_reflns_number_total             3985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070223r-file003.cif
_cod_data_source_block           compound1_90K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4339245
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
Fe1 Fe 1.0000 0.0000 0.31756(6) 0.01382(18) Uani 1 3 d S . .
Fe2 Fe 0.3333 -0.3333 0.48288(5) 0.01297(17) Uani 1 3 d S . .
N11 N 0.4687(3) -0.4260(3) 0.3662(2) 0.0258(8) Uani 1 1 d . . .
N12 N 0.4091(3) -0.4975(3) 0.3991(2) 0.0244(8) Uani 1 1 d . . .
N13 N 0.3556(2) -0.4840(2) 0.43595(19) 0.0201(7) Uani 1 1 d . . .
N14 N 0.3804(2) -0.3983(2) 0.42702(17) 0.0161(7) Uani 1 1 d . . .
C15 C 0.4475(3) -0.3649(3) 0.3841(2) 0.0210(9) Uani 1 1 d . . .
H15 H 0.4761 -0.3052 0.3684 0.025 Uiso 1 1 calc R . .
N21 N 0.6223(3) -0.4832(3) 0.5458(2) 0.0296(9) Uani 1 1 d . . .
N22 N 0.5470(3) -0.5620(3) 0.5418(2) 0.0269(8) Uani 1 1 d . . .
N23 N 0.5505(2) -0.6284(3) 0.5706(2) 0.0236(8) Uani 1 1 d . . .
N24 N 0.6320(2) -0.5918(2) 0.59514(19) 0.0192(7) Uani 1 1 d . . .
C25 C 0.6742(3) -0.5042(3) 0.5795(3) 0.0274(10) Uani 1 1 d . . .
H25 H 0.7341 -0.4625 0.5914 0.033 Uiso 1 1 calc R . .
N31 N 0.5575(3) -0.2038(3) 0.6006(2) 0.0268(8) Uani 1 1 d . . .
N32 N 0.5717(3) -0.2600(3) 0.5657(2) 0.0245(8) Uani 1 1 d . . .
N33 N 0.5052(2) -0.3113(3) 0.5271(2) 0.0229(7) Uani 1 1 d . . .
N34 N 0.4437(2) -0.2878(2) 0.53772(19) 0.0186(7) Uani 1 1 d . . .
C35 C 0.4769(3) -0.2229(3) 0.5823(2) 0.0239(9) Uani 1 1 d . . .
H35 H 0.4460 -0.1944 0.5986 0.029 Uiso 1 1 calc R . .
N41 N 0.7839(3) -0.0240(3) 0.4248(3) 0.0426(12) Uani 1 1 d . . .
N42 N 0.7743(3) -0.1046(3) 0.4256(2) 0.0302(9) Uani 1 1 d . . .
N43 N 0.8362(3) -0.1129(3) 0.3944(2) 0.0269(8) Uani 1 1 d . . .
N44 N 0.8906(2) -0.0323(2) 0.3724(2) 0.0220(8) Uani 1 1 d . . .
C45 C 0.8582(4) 0.0211(4) 0.3909(4) 0.0388(13) Uani 1 1 d . . .
H45 H 0.8853 0.0829 0.3810 0.047 Uiso 1 1 calc R . .
C11 C 0.4042(3) -0.5849(3) 0.3954(3) 0.0268(10) Uani 1 1 d . . .
H11A H 0.4079 -0.5998 0.3500 0.032 Uiso 1 1 calc R . .
H11B H 0.3465 -0.6319 0.4132 0.032 Uiso 1 1 calc R . .
C12 C 0.4821(3) -0.5808(3) 0.4338(3) 0.0269(10) Uani 1 1 d . . .
H12A H 0.4864 -0.6348 0.4246 0.032 Uiso 1 1 calc R . .
H12B H 0.5389 -0.5278 0.4202 0.032 Uiso 1 1 calc R . .
C13 C 0.4695(3) -0.5753(4) 0.5053(3) 0.0332(11) Uani 1 1 d . . .
H13A H 0.4586 -0.5251 0.5138 0.040 Uiso 1 1 calc R . .
H13B H 0.4161 -0.6312 0.5196 0.040 Uiso 1 1 calc R . .
C21 C 0.6569(3) -0.2603(3) 0.5662(3) 0.0287(10) Uani 1 1 d . . .
H21A H 0.6479 -0.3164 0.5465 0.034 Uiso 1 1 calc R . .
H21B H 0.6765 -0.2585 0.6111 0.034 Uiso 1 1 calc R . .
C22 C 0.7290(3) -0.1813(4) 0.5300(3) 0.0301(11) Uani 1 1 d . . .
H22A H 0.7850 -0.1839 0.5310 0.036 Uiso 1 1 calc R . .
H22B H 0.7407 -0.1253 0.5514 0.036 Uiso 1 1 calc R . .
C23 C 0.7023(3) -0.1799(4) 0.4605(3) 0.0377(12) Uani 1 1 d . . .
H23A H 0.6887 -0.2367 0.4393 0.045 Uiso 1 1 calc R . .
H23B H 0.6476 -0.1749 0.4593 0.045 Uiso 1 1 calc R . .
O1 O 0.3966(3) -0.1278(3) 0.6669(3) 0.0471(11) Uiso 0.723(18) 1 d PD A 1
C1 C 0.4530(7) -0.0456(6) 0.6950(5) 0.050(3) Uiso 0.723(18) 1 d PD A 1
C2 C 0.3998(7) -0.0205(7) 0.7368(6) 0.062(3) Uiso 0.723(18) 1 d PD A 1
C2' C 0.3966(3) -0.1278(3) 0.6669(3) 0.0471(11) Uiso 0.277(18) 1 d PD A 2
O1' O 0.4499(17) -0.0237(17) 0.7584(11) 0.095(10) Uiso 0.277(18) 1 d PD A 2
C1' C 0.4045(14) -0.0484(12) 0.6999(9) 0.040(6) Uiso 0.277(18) 1 d PD A 2
Cl2 Cl 0.3333 -0.3333 0.75521(9) 0.0264(4) Uani 1 3 d S . .
O21 O 0.3333 -0.3333 0.6860(3) 0.0422(15) Uani 1 3 d S . .
O22 O 0.3488(3) -0.2482(3) 0.7783(2) 0.0422(9) Uani 1 1 d . . .
Cl1 Cl 0.55510(11) 0.05044(9) 0.94033(8) 0.0451(4) Uani 1 1 d . A .
O14 O 0.4751(4) 0.0311(4) 0.9783(3) 0.088(2) Uani 1 1 d . . .
O13 O 0.5721(7) -0.0167(6) 0.9543(6) 0.138(4) Uani 1 1 d . . .
O12 O 0.6224(3) 0.1359(3) 0.9589(3) 0.0660(15) Uani 1 1 d . . .
O11 O 0.5238(4) 0.0434(4) 0.8763(3) 0.0752(16) Uani 1 1 d . . .
O2 O 0.9321(10) 0.0359(10) 0.5109(8) 0.056(4) Uiso 0.33 1 d PD B -1
H2 H 0.8805 0.0127 0.4950 0.084 Uiso 0.33 1 calc PR B -1
C3 C 0.9467(14) -0.0323(13) 0.5358(13) 0.063(5) Uiso 0.33 1 d PD B -1
H3A H 0.9418 -0.0746 0.5017 0.076 Uiso 0.33 1 calc PR B -1
H3B H 0.9038 -0.0660 0.5705 0.076 Uiso 0.33 1 calc PR B -1
C4 C 1.0397(13) 0.0196(19) 0.5607(13) 0.068(6) Uiso 0.33 1 d PD B -1
H4A H 1.0573 -0.0215 0.5793 0.103 Uiso 0.33 1 calc PR B -1
H4B H 1.0427 0.0615 0.5937 0.103 Uiso 0.33 1 calc PR B -1
H4C H 1.0804 0.0531 0.5255 0.103 Uiso 0.33 1 calc PR B -1
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
N44 Fe1 N44 91.49(16) 3_765 2_645
N44 Fe1 N44 91.49(16) 3_765 .
N44 Fe1 N44 91.49(16) 2_645 .
N44 Fe1 N24 89.70(14) 3_765 7_554
N44 Fe1 N24 178.76(18) 2_645 7_554
N44 Fe1 N24 88.14(14) . 7_554
N44 Fe1 N24 178.76(18) 3_765 8_534
N44 Fe1 N24 88.14(14) 2_645 8_534
N44 Fe1 N24 89.70(14) . 8_534
N24 Fe1 N24 90.68(16) 7_554 8_534
N44 Fe1 N24 88.14(14) 3_765 9_754
N44 Fe1 N24 89.70(14) 2_645 9_754
N44 Fe1 N24 178.76(18) . 9_754
N24 Fe1 N24 90.68(16) 7_554 9_754
N24 Fe1 N24 90.68(16) 8_534 9_754
N44 Fe1 Fe2 110.62(11) 3_765 .
N44 Fe1 Fe2 92.34(10) 2_645 .
N44 Fe1 Fe2 19.19(11) . .
N24 Fe1 Fe2 86.92(10) 7_554 .
N24 Fe1 Fe2 70.58(10) 8_534 .
N24 Fe1 Fe2 161.05(11) 9_754 .
N34 Fe2 N34 90.95(15) 2_545 3_655
N34 Fe2 N34 90.95(15) 2_545 .
N34 Fe2 N34 90.95(15) 3_655 .
N34 Fe2 N14 89.42(14) 2_545 3_655
N34 Fe2 N14 88.85(14) 3_655 3_655
N34 Fe2 N14 179.58(17) . 3_655
N34 Fe2 N14 88.85(14) 2_545 2_545
N34 Fe2 N14 179.58(17) 3_655 2_545
N34 Fe2 N14 89.42(14) . 2_545
N14 Fe2 N14 90.78(15) 3_655 2_545
N34 Fe2 N14 179.58(18) 2_545 .
N34 Fe2 N14 89.42(14) 3_655 .
N34 Fe2 N14 88.85(14) . .
N14 Fe2 N14 90.78(15) 3_655 .
N14 Fe2 N14 90.78(15) 2_545 .
N34 Fe2 Fe1 129.80(10) 2_545 3_655
N34 Fe2 Fe1 53.95(11) 3_655 3_655
N34 Fe2 Fe1 120.35(10) . 3_655
N14 Fe2 Fe1 59.25(9) 3_655 3_655
N14 Fe2 Fe1 125.97(11) 2_545 3_655
N14 Fe2 Fe1 50.61(9) . 3_655
N34 Fe2 Fe1 120.34(10) 2_545 .
N34 Fe2 Fe1 129.80(10) 3_655 .
N34 Fe2 Fe1 53.95(11) . .
N14 Fe2 Fe1 125.97(11) 3_655 .
N14 Fe2 Fe1 50.61(9) 2_545 .
N14 Fe2 Fe1 59.25(9) . .
Fe1 Fe2 Fe1 109.858(8) 3_655 .
N34 Fe2 Fe1 125.76(11) 2_545 4_445
N34 Fe2 Fe1 59.51(10) 3_655 4_445
N34 Fe2 Fe1 50.06(10) . 4_445
N14 Fe2 Fe1 129.53(9) 3_655 4_445
N14 Fe2 Fe1 120.89(9) 2_545 4_445
N14 Fe2 Fe1 54.32(10) . 4_445
Fe1 Fe2 Fe1 70.285(1) 3_655 4_445
Fe1 Fe2 Fe1 70.285(1) . 4_445
C15 N11 N12 101.4(4) . .
N13 N12 N11 115.0(3) . .
N13 N12 C11 122.1(4) . .
N11 N12 C11 122.9(4) . .
N13 N12 N22 99.9(3) . .
N11 N12 N22 109.0(3) . .
C11 N12 N22 61.7(3) . .
N12 N13 N14 104.6(3) . .
N13 N14 C15 107.4(3) . .
N13 N14 Fe2 122.3(3) . .
C15 N14 Fe2 129.6(3) . .
N13 N14 N24 51.6(2) . .
C15 N14 N24 86.3(2) . .
Fe2 N14 N24 116.92(12) . .
N11 C15 N14 111.5(4) . .
N11 C15 O12 98.6(3) . 7_545
N14 C15 O12 64.6(2) . 7_545
N11 C15 H15 124.2 . .
N14 C15 H15 124.2 . .
O12 C15 H15 104.3 7_545 .
C25 N21 N22 101.7(4) . .
N23 N22 N21 114.3(4) . .
N23 N22 C13 122.6(4) . .
N21 N22 C13 123.0(4) . .
N23 N22 N12 144.3(3) . .
N21 N22 N12 99.4(3) . .
N22 N23 N24 105.1(3) . .
N23 N24 C25 106.9(4) . .
N23 N24 Fe1 119.8(3) . 4_445
C25 N24 Fe1 133.1(3) . 4_445
N23 N24 N14 47.3(2) . .
C25 N24 N14 59.9(3) . .
Fe1 N24 N14 164.42(13) 4_445 .
N21 C25 N24 112.0(4) . .
N21 C25 H25 124.0 . .
N24 C25 H25 124.0 . .
C35 N31 N32 102.5(4) . .
N33 N32 N31 114.1(4) . .
N33 N32 C21 122.5(4) . .
N31 N32 C21 123.2(4) . .
N33 N32 N42 99.6(3) . .
N31 N32 N42 107.7(3) . .
C21 N32 N42 60.4(3) . .
N32 N33 N34 104.7(4) . .
N33 N34 C35 107.2(4) . .
N33 N34 Fe2 122.0(3) . .
C35 N34 Fe2 130.1(3) . .
N33 N34 N44 50.5(2) . .
C35 N34 N44 86.8(2) . .
Fe2 N34 N44 117.39(13) . .
N31 C35 N34 111.5(4) . .
N31 C35 H35 124.3 . .
N34 C35 H35 124.3 . .
N42 N41 C45 101.7(4) . .
N41 N42 N43 115.3(4) . .
N41 N42 C23 123.2(5) . .
N43 N42 C23 121.5(4) . .
N41 N42 N32 107.5(3) . .
N43 N42 N32 135.8(3) . .
N44 N43 N42 104.4(4) . .
N43 N44 C45 107.5(4) . .
N43 N44 Fe1 124.3(3) . .
C45 N44 Fe1 128.2(4) . .
C45 N44 N34 67.5(3) . .
Fe1 N44 N34 163.04(13) . .
N41 C45 N44 111.1(5) . .
N41 C45 H45 124.4 . .
N44 C45 H45 124.4 . .
N12 C11 C12 109.0(4) . .
N12 C11 C13 95.1(3) . .
N12 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
C13 C11 H11A 143.1 . .
N12 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
C13 C11 H11B 86.9 . .
H11A C11 H11B 108.3 . .
C13 C12 C11 111.4(4) . .
C13 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
N22 C13 C12 112.0(4) . .
N22 C13 C11 146.3(4) . .
N22 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
C11 C13 H13A 87.0 . .
N22 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
C11 C13 H13B 92.5 . .
H13A C13 H13B 107.9 . .
N32 C21 C22 111.5(4) . .
N32 C21 C23 91.6(3) . .
N32 C21 H21A 109.3 . .
C22 C21 H21A 109.3 . .
C23 C21 H21A 91.6 . .
N32 C21 H21B 109.3 . .
C22 C21 H21B 109.3 . .
C23 C21 H21B 143.6 . .
H21A C21 H21B 108.0 . .
C21 C22 C23 111.8(4) . .
C21 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C21 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
N42 C23 C22 110.9(4) . .
N42 C23 C21 144.8(4) . .
N42 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
C21 C23 H23A 89.5 . .
N42 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
C21 C23 H23B 91.3 . .
H23A C23 H23B 108.1 . .
C1 O1 O22 101.2(5) . .
C1 O1 N32 127.5(5) . 2_545
O22 O1 N32 118.9(2) . 2_545
C1 O1 O21 139.8(6) . .
O22 O1 O21 45.07(15) . .
N32 O1 O21 92.11(17) 2_545 .
O1 C1 C2 109.1(8) . .
C1' O1' O11 169.4(19) . .
O22 Cl2 O22 109.41(19) . 2_545
O22 Cl2 O22 109.41(19) . 3_655
O22 Cl2 O22 109.41(19) 2_545 3_655
O22 Cl2 O21 109.54(19) . .
O22 Cl2 O21 109.54(19) 2_545 .
O22 Cl2 O21 109.54(19) 3_655 .
Cl2 O21 O1 97.21(15) . .
Cl2 O22 O1 107.5(2) . .
O13 Cl1 O12 114.8(5) . .
O13 Cl1 O11 111.2(5) . .
O12 Cl1 O11 115.4(4) . .
O13 Cl1 O14 105.5(7) . .
O12 Cl1 O14 106.2(3) . .
O11 Cl1 O14 102.2(4) . .
Cl1 O11 O1' 162.4(7) . .
C3 O2 H2 109.5 . .
O2 C3 C4 102.3(18) . .
O2 C3 H3A 111.3 . .
C4 C3 H3A 111.3 . .
O2 C3 H3B 111.3 . .
C4 C3 H3B 111.3 . .
H3A C3 H3B 109.2 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N44 2.032(4) 3_765
Fe1 N44 2.032(4) 2_645
Fe1 N44 2.032(4) .
Fe1 N24 2.038(4) 7_554
Fe1 N24 2.038(4) 8_534
Fe1 N24 2.038(4) 9_754
Fe1 Fe2 10.5430(7) .
Fe2 N34 2.014(4) 2_545
Fe2 N34 2.014(4) 3_655
Fe2 N34 2.014(4) .
Fe2 N14 2.045(4) 3_655
Fe2 N14 2.045(4) 2_545
Fe2 N14 2.045(4) .
Fe2 Fe1 10.5430(7) 3_655
Fe2 Fe1 10.5615(7) 4_445
N11 C15 1.330(6) .
N11 N12 1.335(6) .
N12 N13 1.308(5) .
N12 C11 1.469(6) .
N12 N22 4.290(6) .
N13 N14 1.331(5) .
N14 C15 1.344(5) .
N14 N24 7.536(5) .
C15 O12 27.017(8) 7_545
C15 H15 0.9500 .
N21 C25 1.324(7) .
N21 N22 1.333(6) .
N22 N23 1.323(5) .
N22 C13 1.455(6) .
N23 N24 1.323(5) .
N24 C25 1.349(6) .
N24 Fe1 2.038(4) 4_445
C25 H25 0.9500 .
N31 C35 1.315(6) .
N31 N32 1.329(6) .
N32 N33 1.316(6) .
N32 C21 1.474(6) .
N32 N42 4.311(6) .
N33 N34 1.331(5) .
N34 C35 1.343(6) .
N34 N44 7.536(5) .
C35 H35 0.9500 .
N41 N42 1.315(6) .
N41 C45 1.322(8) .
N42 N43 1.317(6) .
N42 C23 1.465(6) .
N43 N44 1.312(5) .
N44 C45 1.351(6) .
C45 H45 0.9500 .
C11 C12 1.537(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.516(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C21 C22 1.510(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.524(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
O1 C1 1.387(10) .
O1 O22 2.945(7) .
O1 N32 2.974(6) 2_545
O1 O21 3.171(5) .
C1 C2 1.479(13) .
O1' C1' 1.396(18) .
O1' O11 2.74(2) .
Cl2 O22 1.438(4) .
Cl2 O22 1.438(4) 2_545
Cl2 O22 1.438(4) 3_655
Cl2 O21 1.443(7) .
Cl1 O13 1.362(8) .
Cl1 O12 1.401(4) .
Cl1 O11 1.423(6) .
Cl1 O14 1.478(6) .
O2 C3 1.420(17) .
O2 H2 0.8400 .
C3 C4 1.487(16) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
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
O2 H2 N41 0.84 2.07 2.861(16) 157.8
O2 H2 N42 0.84 2.42 3.138(16) 144.5
C35 H35 O1 0.95 2.25 3.162(7) 160.9
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N44 Fe1 Fe2 N34 20.40(17) 3_765 2_545
N44 Fe1 Fe2 N34 112.87(18) 2_645 2_545
N44 Fe1 Fe2 N34 25.1(4) . 2_545
N24 Fe1 Fe2 N34 -68.12(16) 7_554 2_545
N24 Fe1 Fe2 N34 -159.93(17) 8_534 2_545
N24 Fe1 Fe2 N34 -151.2(3) 9_754 2_545
N44 Fe1 Fe2 N34 -100.45(19) 3_765 3_655
N44 Fe1 Fe2 N34 -7.97(18) 2_645 3_655
N44 Fe1 Fe2 N34 -95.8(4) . 3_655
N24 Fe1 Fe2 N34 171.03(18) 7_554 3_655
N24 Fe1 Fe2 N34 79.22(18) 8_534 3_655
N24 Fe1 Fe2 N34 87.9(3) 9_754 3_655
N44 Fe1 Fe2 N34 -45.88(17) 3_765 .
N44 Fe1 Fe2 N34 46.60(17) 2_645 .
N44 Fe1 Fe2 N34 -41.2(4) . .
N24 Fe1 Fe2 N34 -134.40(16) 7_554 .
N24 Fe1 Fe2 N34 133.79(16) 8_534 .
N24 Fe1 Fe2 N34 142.5(3) 9_754 .
N44 Fe1 Fe2 N14 134.63(16) 3_765 3_655
N44 Fe1 Fe2 N14 -132.89(16) 2_645 3_655
N44 Fe1 Fe2 N14 139.3(4) . 3_655
N24 Fe1 Fe2 N14 46.11(16) 7_554 3_655
N24 Fe1 Fe2 N14 -45.70(16) 8_534 3_655
N24 Fe1 Fe2 N14 -37.0(3) 9_754 3_655
N44 Fe1 Fe2 N14 79.68(17) 3_765 2_545
N44 Fe1 Fe2 N14 172.16(18) 2_645 2_545
N44 Fe1 Fe2 N14 84.4(4) . 2_545
N24 Fe1 Fe2 N14 -8.83(17) 7_554 2_545
N24 Fe1 Fe2 N14 -100.64(18) 8_534 2_545
N24 Fe1 Fe2 N14 -91.9(3) 9_754 2_545
N44 Fe1 Fe2 N14 -159.72(17) 3_765 .
N44 Fe1 Fe2 N14 -67.24(17) 2_645 .
N44 Fe1 Fe2 N14 -155.0(4) . .
N24 Fe1 Fe2 N14 111.76(16) 7_554 .
N24 Fe1 Fe2 N14 19.95(16) 8_534 .
N24 Fe1 Fe2 N14 28.7(3) 9_754 .
N44 Fe1 Fe2 Fe1 -159.55(12) 3_765 3_655
N44 Fe1 Fe2 Fe1 -67.07(12) 2_645 3_655
N44 Fe1 Fe2 Fe1 -154.9(3) . 3_655
N24 Fe1 Fe2 Fe1 111.93(11) 7_554 3_655
N24 Fe1 Fe2 Fe1 20.12(11) 8_534 3_655
N24 Fe1 Fe2 Fe1 28.8(3) 9_754 3_655
N44 Fe1 Fe2 Fe1 -100.24(12) 3_765 4_445
N44 Fe1 Fe2 Fe1 -7.76(12) 2_645 4_445
N44 Fe1 Fe2 Fe1 -95.6(3) . 4_445
N24 Fe1 Fe2 Fe1 171.24(11) 7_554 4_445
N24 Fe1 Fe2 Fe1 79.43(11) 8_534 4_445
N24 Fe1 Fe2 Fe1 88.1(3) 9_754 4_445
C15 N11 N12 N13 -1.3(5) . .
C15 N11 N12 C11 179.5(4) . .
C15 N11 N12 N22 -112.5(3) . .
N11 N12 N13 N14 0.3(5) . .
C11 N12 N13 N14 179.5(4) . .
N22 N12 N13 N14 116.8(3) . .
N12 N13 N14 C15 0.9(5) . .
N12 N13 N14 Fe2 -170.2(3) . .
N12 N13 N14 N24 -69.6(3) . .
N34 Fe2 N14 N13 4.6(3) 3_655 .
N34 Fe2 N14 N13 95.5(3) . .
N14 Fe2 N14 N13 -84.3(4) 3_655 .
N14 Fe2 N14 N13 -175.1(3) 2_545 .
Fe1 Fe2 N14 N13 -36.6(3) 3_655 .
Fe1 Fe2 N14 N13 143.2(3) . .
Fe1 Fe2 N14 N13 56.4(3) 4_445 .
N34 Fe2 N14 C15 -164.4(4) 3_655 .
N34 Fe2 N14 C15 -73.4(4) . .
N14 Fe2 N14 C15 106.8(3) 3_655 .
N14 Fe2 N14 C15 16.0(4) 2_545 .
Fe1 Fe2 N14 C15 154.5(4) 3_655 .
Fe1 Fe2 N14 C15 -25.7(3) . .
Fe1 Fe2 N14 C15 -112.5(4) 4_445 .
N34 Fe2 N14 N24 -55.26(11) 3_655 .
N34 Fe2 N14 N24 35.71(12) . .
N14 Fe2 N14 N24 -144.10(16) 3_655 .
N14 Fe2 N14 N24 125.11(17) 2_545 .
Fe1 Fe2 N14 N24 -96.38(12) 3_655 .
Fe1 Fe2 N14 N24 83.41(10) . .
Fe1 Fe2 N14 N24 -3.39(3) 4_445 .
N12 N11 C15 N14 1.9(5) . .
N12 N11 C15 O12 67.9(3) . 7_545
N13 N14 C15 N11 -1.8(5) . .
Fe2 N14 C15 N11 168.4(3) . .
N24 N14 C15 N11 46.0(4) . .
N13 N14 C15 O12 -91.3(3) . 7_545
Fe2 N14 C15 O12 78.9(3) . 7_545
N24 N14 C15 O12 -43.52(11) . 7_545
C25 N21 N22 N23 -0.2(6) . .
C25 N21 N22 C13 -176.3(5) . .
C25 N21 N22 N12 -168.1(3) . .
N13 N12 N22 N23 99.1(6) . .
N11 N12 N22 N23 -140.0(6) . .
C11 N12 N22 N23 -22.1(6) . .
N13 N12 N22 N21 -100.0(4) . .
N11 N12 N22 N21 21.0(4) . .
C11 N12 N22 N21 138.8(4) . .
N13 N12 N22 C13 63.5(7) . .
N11 N12 N22 C13 -175.5(7) . .
C11 N12 N22 C13 -57.7(7) . .
N21 N22 N23 N24 0.3(6) . .
C13 N22 N23 N24 176.4(4) . .
N12 N22 N23 N24 159.6(4) . .
N22 N23 N24 C25 -0.2(5) . .
N22 N23 N24 Fe1 175.2(3) . 4_445
N22 N23 N24 N14 6.0(2) . .
N13 N14 N24 N23 -6.1(4) . .
C15 N14 N24 N23 -121.8(4) . .
Fe2 N14 N24 N23 105.1(4) . .
N13 N14 N24 C25 167.0(4) . .
C15 N14 N24 C25 51.4(4) . .
Fe2 N14 N24 C25 -81.8(3) . .
N13 N14 N24 Fe1 -43.4(6) . 4_445
C15 N14 N24 Fe1 -159.0(5) . 4_445
Fe2 N14 N24 Fe1 67.8(5) . 4_445
N22 N21 C25 N24 0.0(6) . .
N23 N24 C25 N21 0.1(6) . .
Fe1 N24 C25 N21 -174.4(3) 4_445 .
N14 N24 C25 N21 -5.2(3) . .
C35 N31 N32 N33 0.6(5) . .
C35 N31 N32 C21 176.0(4) . .
C35 N31 N32 N42 110.2(3) . .
N31 N32 N33 N34 -0.6(5) . .
C21 N32 N33 N34 -175.9(4) . .
N42 N32 N33 N34 -115.0(3) . .
N32 N33 N34 C35 0.2(5) . .
N32 N33 N34 Fe2 171.7(3) . .
N32 N33 N34 N44 70.8(3) . .
N34 Fe2 N34 N33 177.4(3) 2_545 .
N34 Fe2 N34 N33 86.5(4) 3_655 .
N14 Fe2 N34 N33 -93.7(3) 2_545 .
N14 Fe2 N34 N33 -2.9(3) . .
Fe1 Fe2 N34 N33 38.7(4) 3_655 .
Fe1 Fe2 N34 N33 -54.8(3) . .
Fe1 Fe2 N34 N33 39.0(3) 4_445 .
N34 Fe2 N34 C35 -13.3(4) 2_545 .
N34 Fe2 N34 C35 -104.2(3) 3_655 .
N14 Fe2 N34 C35 75.6(4) 2_545 .
N14 Fe2 N34 C35 166.4(4) . .
Fe1 Fe2 N34 C35 -152.0(4) 3_655 .
Fe1 Fe2 N34 C35 114.5(4) . .
Fe1 Fe2 N34 C35 -151.7(5) 4_445 .
N34 Fe2 N34 N44 -124.03(18) 2_545 .
N34 Fe2 N34 N44 145.01(16) 3_655 .
N14 Fe2 N34 N44 -35.19(12) 2_545 .
N14 Fe2 N34 N44 55.60(11) . .
Fe1 Fe2 N34 N44 97.25(10) 3_655 .
Fe1 Fe2 N34 N44 3.77(3) . .
Fe1 Fe2 N34 N44 97.51(13) 4_445 .
N32 N31 C35 N34 -0.5(5) . .
N33 N34 C35 N31 0.2(5) . .
Fe2 N34 C35 N31 -170.4(3) . .
N44 N34 C35 N31 -46.6(4) . .
C45 N41 N42 N43 -0.7(7) . .
C45 N41 N42 C23 177.2(5) . .
C45 N41 N42 N32 167.9(4) . .
N33 N32 N42 N41 106.0(4) . .
N31 N32 N42 N41 -13.3(4) . .
C21 N32 N42 N41 -131.9(4) . .
N33 N32 N42 N43 -88.9(5) . .
N31 N32 N42 N43 151.8(5) . .
C21 N32 N42 N43 33.2(5) . .
N33 N32 N42 C23 -47.8(9) . .
N31 N32 N42 C23 -167.1(9) . .
C21 N32 N42 C23 74.3(9) . .
N41 N42 N43 N44 0.9(6) . .
C23 N42 N43 N44 -177.1(4) . .
N32 N42 N43 N44 -163.5(3) . .
N42 N43 N44 C45 -0.6(5) . .
N42 N43 N44 Fe1 -178.6(3) . .
N42 N43 N44 N34 -8.4(2) . .
N44 Fe1 N44 N43 -132.8(3) 3_765 .
N44 Fe1 N44 N43 -41.3(4) 2_645 .
N24 Fe1 N44 N43 137.5(4) 7_554 .
N24 Fe1 N44 N43 46.8(4) 8_534 .
Fe2 Fe1 N44 N43 51.5(3) . .
N44 Fe1 N44 C45 49.6(5) 3_765 .
N44 Fe1 N44 C45 141.1(4) 2_645 .
N24 Fe1 N44 C45 -40.0(5) 7_554 .
N24 Fe1 N44 C45 -130.7(5) 8_534 .
Fe2 Fe1 N44 C45 -126.0(7) . .
N44 Fe1 N44 N34 -155.2(4) 3_765 .
N44 Fe1 N44 N34 -63.6(6) 2_645 .
N24 Fe1 N44 N34 115.2(5) 7_554 .
N24 Fe1 N44 N34 24.5(5) 8_534 .
Fe2 Fe1 N44 N34 29.2(3) . .
N33 N34 N44 N43 10.2(5) . .
C35 N34 N44 N43 125.7(5) . .
Fe2 N34 N44 N43 -100.0(4) . .
N33 N34 N44 C45 -161.7(5) . .
C35 N34 N44 C45 -46.2(5) . .
Fe2 N34 N44 C45 88.1(4) . .
N33 N34 N44 Fe1 39.2(6) . .
C35 N34 N44 Fe1 154.7(6) . .
Fe2 N34 N44 Fe1 -71.0(5) . .
N42 N41 C45 N44 0.3(7) . .
N43 N44 C45 N41 0.2(7) . .
Fe1 N44 C45 N41 178.0(4) . .
N34 N44 C45 N41 5.6(4) . .
N13 N12 C11 C12 -103.9(5) . .
N11 N12 C11 C12 75.2(6) . .
N22 N12 C11 C12 -20.1(3) . .
N13 N12 C11 C13 -72.0(4) . .
N11 N12 C11 C13 107.1(4) . .
N22 N12 C11 C13 11.83(13) . .
N12 C11 C12 C13 70.1(5) . .
N23 N22 C13 C12 -98.8(5) . .
N21 N22 C13 C12 76.9(6) . .
N12 N22 C13 C12 57.4(5) . .
N23 N22 C13 C11 -105.0(7) . .
N21 N22 C13 C11 70.8(9) . .
N12 N22 C13 C11 51.3(5) . .
C11 C12 C13 N22 -174.0(4) . .
N12 C11 C13 N22 -106.8(7) . .
C12 C11 C13 N22 10.0(7) . .
N12 C11 C13 C12 -116.8(5) . .
N33 N32 C21 C22 101.1(5) . .
N31 N32 C21 C22 -73.8(6) . .
N42 N32 C21 C22 18.9(3) . .
N33 N32 C21 C23 72.4(4) . .
N31 N32 C21 C23 -102.5(5) . .
N42 N32 C21 C23 -9.84(16) . .
N32 C21 C22 C23 -58.5(6) . .
N41 N42 C23 C22 -86.7(6) . .
N43 N42 C23 C22 91.0(6) . .
N32 N42 C23 C22 -56.4(7) . .
N41 N42 C23 C21 -88.6(8) . .
N43 N42 C23 C21 89.1(8) . .
N32 N42 C23 C21 -58.4(8) . .
C21 C22 C23 N42 -178.0(4) . .
N32 C21 C23 N42 130.7(7) . .
C22 C21 C23 N42 3.2(7) . .
N32 C21 C23 C22 127.5(5) . .
O22 O1 C1 C2 -70.0(8) . .
N32 O1 C1 C2 70.7(10) 2_545 .
O21 O1 C1 C2 -98.1(10) . .
O22 Cl2 O21 O1 7.6(2) . .
O22 Cl2 O21 O1 127.6(2) 2_545 .
O22 Cl2 O21 O1 -112.4(2) 3_655 .
C1 O1 O21 Cl2 35.9(8) . .
O22 O1 O21 Cl2 -4.96(13) . .
N32 O1 O21 Cl2 -135.29(12) 2_545 .
O22 Cl2 O22 O1 -128.7(3) 2_545 .
O22 Cl2 O22 O1 111.5(3) 3_655 .
O21 Cl2 O22 O1 -8.6(2) . .
C1 O1 O22 Cl2 -149.4(5) . .
N32 O1 O22 Cl2 65.7(3) 2_545 .
O21 O1 O22 Cl2 5.18(14) . .
O13 Cl1 O11 O1' 23(3) . .
O12 Cl1 O11 O1' 156(2) . .
O14 Cl1 O11 O1' -90(2) . .
C1' O1' O11 Cl1 136(9) . .
