#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339246.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_4339246
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                   17.6018(8)
_cell_length_b                   17.6018(8)
_cell_length_c                   21.0633(14)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      3.67
_cell_volume                     5651.6(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      230(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.942
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_correction_T_min  0.9289
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_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         1.525
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0672
_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)+(0.1528P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                3425
_reflns_number_total             4194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070223r-file003.cif
_cod_data_source_block           compound1_230K
_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               4339246
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 0.0000 0.0000 0.27688(7) 0.0300(2) Uani 1 3 d S . .
Fe2 Fe 0.6667 0.3333 0.10982(6) 0.0284(2) Uani 1 3 d S . .
N11 N 0.5312(4) 0.0993(3) 0.2270(3) 0.0549(14) Uani 1 1 d . . .
N12 N 0.5936(3) 0.0903(3) 0.1951(3) 0.0463(12) Uani 1 1 d . . .
N13 N 0.6450(3) 0.1581(3) 0.1603(2) 0.0394(10) Uani 1 1 d . A .
N14 N 0.6198(3) 0.2166(3) 0.1698(2) 0.0346(10) Uani 1 1 d . . .
C15 C 0.5521(4) 0.1798(4) 0.2115(3) 0.0424(14) Uani 1 1 d . . .
H15 H 0.5237 0.2083 0.2274 0.051 Uiso 1 1 calc R . .
N21 N 0.3800(4) -0.1046(4) 0.0541(3) 0.0569(14) Uani 1 1 d . . .
N22 N 0.4554(3) -0.1052(3) 0.0538(3) 0.0521(13) Uani 1 1 d . A .
N23 N 0.4511(3) -0.1719(3) 0.0232(3) 0.0468(12) Uani 1 1 d . . .
N24 N 0.3700(3) -0.2180(3) 0.0027(3) 0.0383(10) Uani 1 1 d . . .
C25 C 0.3286(5) -0.1759(4) 0.0233(4) 0.0522(16) Uani 1 1 d . . .
H25 H 0.2694 -0.1958 0.0161 0.063 Uiso 1 1 calc R . .
N31 N 0.4367(4) 0.2325(4) -0.0091(3) 0.0564(13) Uani 1 1 d . A .
N32 N 0.4246(3) 0.1646(4) 0.0259(2) 0.0507(13) Uani 1 1 d . . .
N33 N 0.4896(3) 0.1813(3) 0.0630(3) 0.0502(13) Uani 1 1 d . A .
N34 N 0.5497(3) 0.2634(3) 0.0511(2) 0.0366(10) Uani 1 1 d . . .
C35 C 0.5160(4) 0.2930(5) 0.0078(3) 0.0513(16) Uani 1 1 d . A .
H35 H 0.5450 0.3497 -0.0085 0.062 Uiso 1 1 calc R . .
N41 N 0.2205(5) 0.1862(5) 0.1626(4) 0.080(2) Uani 1 1 d . . .
N42 N 0.2303(4) 0.1183(4) 0.1669(3) 0.0611(15) Uani 1 1 d . A .
N43 N 0.1687(4) 0.0519(4) 0.1996(3) 0.0543(14) Uani 1 1 d . . .
N44 N 0.1159(3) 0.0791(3) 0.2185(2) 0.0416(11) Uani 1 1 d . A .
C45 C 0.1492(6) 0.1618(5) 0.1967(5) 0.073(3) Uani 1 1 d . A .
H45 H 0.1248 0.1972 0.2048 0.087 Uiso 1 1 calc R . .
C11 C 0.5987(5) 0.0099(3) 0.1970(3) 0.0506(16) Uani 0.900(16) 1 d P A 1
H11A H 0.5965 -0.0086 0.2407 0.061 Uiso 0.900(16) 1 calc PR A 1
H11B H 0.6537 0.0206 0.1786 0.061 Uiso 0.900(16) 1 calc PR A 1
C12 C 0.5214(4) -0.0623(4) 0.1595(4) 0.0439(18) Uani 0.900(16) 1 d P A 1
H12A H 0.4669 -0.0670 0.1741 0.053 Uiso 0.900(16) 1 calc PR A 1
H12B H 0.5182 -0.1182 0.1667 0.053 Uiso 0.900(16) 1 calc PR A 1
C13 C 0.5334(5) -0.0404(5) 0.0878(4) 0.065(2) Uani 0.900(16) 1 d P A 1
H13A H 0.5420 0.0178 0.0809 0.078 Uiso 0.900(16) 1 calc PR A 1
H13B H 0.5847 -0.0414 0.0722 0.078 Uiso 0.900(16) 1 calc PR A 1
C11' C 0.5987(5) 0.0099(3) 0.1970(3) 0.0506(16) Uani 0.100(16) 1 d PDU A 2
H11C H 0.5451 -0.0375 0.2149 0.061 Uiso 0.100(16) 1 calc PR A 2
H11D H 0.6473 0.0187 0.2238 0.061 Uiso 0.100(16) 1 calc PR A 2
C12' C 0.612(2) -0.014(5) 0.1303(12) 0.062(13) Uiso 0.100(16) 1 d PDU A 2
H12C H 0.6627 0.0359 0.1116 0.075 Uiso 0.100(16) 1 calc PR A 2
H12D H 0.6239 -0.0620 0.1326 0.075 Uiso 0.100(16) 1 calc PR A 2
C13' C 0.5334(5) -0.0404(5) 0.0878(4) 0.065(2) Uani 0.100(16) 1 d PDU A 2
H13C H 0.5071 -0.0115 0.1107 0.078 Uiso 0.100(16) 1 calc PR A 2
H13D H 0.5634 -0.0012 0.0526 0.078 Uiso 0.100(16) 1 calc PR A 2
C21 C 0.3426(5) 0.0795(5) 0.0267(4) 0.0633(19) Uani 0.836(19) 1 d PD A 1
H21A H 0.3525 0.0356 0.0467 0.076 Uiso 0.836(19) 1 calc PR A 1
H21B H 0.3225 0.0608 -0.0164 0.076 Uiso 0.836(19) 1 calc PR A 1
C22 C 0.2744(6) 0.0891(7) 0.0631(4) 0.064(3) Uani 0.836(19) 1 d PD A 1
H22A H 0.2668 0.1347 0.0434 0.076 Uiso 0.836(19) 1 calc PR A 1
H22B H 0.2189 0.0346 0.0602 0.076 Uiso 0.836(19) 1 calc PR A 1
C23 C 0.2966(5) 0.1113(6) 0.1315(4) 0.071(2) Uani 0.836(19) 1 d P A 1
H23A H 0.3057 0.0665 0.1509 0.085 Uiso 0.836(19) 1 calc PR A 1
H23B H 0.3513 0.1666 0.1344 0.085 Uiso 0.836(19) 1 calc PR A 1
C21' C 0.3426(5) 0.0795(5) 0.0267(4) 0.0633(19) Uani 0.164(19) 1 d PDU A 2
H21C H 0.3518 0.0364 0.0047 0.076 Uiso 0.164(19) 1 calc PR A 2
H21D H 0.2976 0.0850 0.0041 0.076 Uiso 0.164(19) 1 calc PR A 2
C22' C 0.311(2) 0.0474(15) 0.0937(8) 0.050(9) Uiso 0.164(19) 1 d PDU A 2
H22C H 0.2563 -0.0081 0.0916 0.060 Uiso 0.164(19) 1 calc PR A 2
H22D H 0.3538 0.0374 0.1152 0.060 Uiso 0.164(19) 1 calc PR A 2
C23' C 0.2966(5) 0.1113(6) 0.1315(4) 0.071(2) Uani 0.164(19) 1 d PDU A 2
H23C H 0.3437 0.1316 0.1623 0.085 Uiso 0.164(19) 1 calc PR A 2
H23D H 0.3156 0.1595 0.1017 0.085 Uiso 0.164(19) 1 calc PR A 2
Cl1 Cl 0.44295(17) 0.49305(17) -0.34576(12) 0.0801(7) Uani 1 1 d D C .
O11 O 0.4730(8) 0.5140(9) -0.2827(4) 0.177(5) Uani 1 1 d D . .
O12 O 0.3810(6) 0.5159(7) -0.3635(6) 0.168(5) Uani 1 1 d D . .
O13 O 0.4221(11) 0.4088(7) -0.3618(9) 0.279(13) Uani 1 1 d D . .
O14 O 0.5237(6) 0.5545(8) -0.3803(7) 0.202(6) Uani 1 1 d D . .
Cl2 Cl 0.6667 0.3333 -0.15575(16) 0.0696(8) Uani 1 3 d S . .
O21 O 0.6667 0.3333 -0.0919(8) 0.169(8) Uani 1 3 d S . .
O22 O 0.6556(14) 0.3983(10) -0.1810(8) 0.216(8) Uani 1 1 d . . .
O2 O 0.071(3) 0.097(3) 0.080(2) 0.193(17) Uiso 0.33 1 d PD B -1
H2 H 0.0901 0.0987 0.1160 0.290 Uiso 0.33 1 calc PR B -1
C3 C 0.030(2) 0.011(3) 0.058(2) 0.114(14) Uiso 0.33 1 d PD B -1
H3A H -0.0083 -0.0287 0.0903 0.137 Uiso 0.33 1 calc PR B -1
H3B H 0.0739 -0.0056 0.0480 0.137 Uiso 0.33 1 calc PR B -1
C4 C -0.021(6) 0.001(7) 0.001(3) 0.24(4) Uiso 0.33 1 d PD B -1
H4A H -0.0306 -0.0507 -0.0214 0.360 Uiso 0.33 1 calc PR B -1
H4B H 0.0107 0.0514 -0.0252 0.360 Uiso 0.33 1 calc PR B -1
H4C H -0.0761 -0.0051 0.0132 0.360 Uiso 0.33 1 calc PR B -1
C1 C 0.5451(13) 0.5004(14) -0.0983(11) 0.070(8) Uiso 0.40(4) 1 d PD C 1
C2 C 0.595(3) 0.572(3) -0.142(2) 0.134(15) Uiso 0.40(4) 1 d PD C 1
O1 O 0.5976(9) 0.4715(9) -0.0721(7) 0.131(4) Uiso 0.40(4) 1 d PD . 1
C1' C 0.620(4) 0.550(3) -0.108(4) 0.34(4) Uiso 0.60(4) 1 d PD C 2
O1' O 0.552(4) 0.536(4) -0.150(3) 0.39(4) Uiso 0.60(4) 1 d PD C 2
C2' C 0.5976(9) 0.4715(9) -0.0721(7) 0.131(4) Uiso 0.60(4) 1 d PD C 2
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 91.4(2) 3 2
N44 Fe1 N44 91.4(2) 3 .
N44 Fe1 N44 91.4(2) 2 .
N44 Fe1 N24 88.94(17) 3 6
N44 Fe1 N24 179.5(2) 2 6
N44 Fe1 N24 88.93(18) . 6
N44 Fe1 N24 88.93(18) 3 5_445
N44 Fe1 N24 88.94(17) 2 5_445
N44 Fe1 N24 179.5(3) . 5_445
N24 Fe1 N24 90.7(2) 6 5_445
N44 Fe1 N24 179.5(2) 3 4_455
N44 Fe1 N24 88.93(18) 2 4_455
N44 Fe1 N24 88.94(17) . 4_455
N24 Fe1 N24 90.7(2) 6 4_455
N24 Fe1 N24 90.7(2) 5_445 4_455
N44 Fe1 Fe2 93.37(13) 3 .
N44 Fe1 Fe2 109.68(13) 2 .
N44 Fe1 Fe2 18.48(14) . .
N24 Fe1 Fe2 70.62(13) 6 .
N24 Fe1 Fe2 161.15(13) 5_445 .
N24 Fe1 Fe2 86.84(12) 4_455 .
N34 Fe2 N34 90.97(18) 2_655 .
N34 Fe2 N34 90.97(18) 2_655 3_665
N34 Fe2 N34 90.97(18) . 3_665
N34 Fe2 N14 89.48(17) 2_655 2_655
N34 Fe2 N14 179.4(2) . 2_655
N34 Fe2 N14 89.44(17) 3_665 2_655
N34 Fe2 N14 89.44(17) 2_655 .
N34 Fe2 N14 89.48(17) . .
N34 Fe2 N14 179.4(2) 3_665 .
N14 Fe2 N14 90.10(16) 2_655 .
N34 Fe2 N14 179.4(2) 2_655 3_665
N34 Fe2 N14 89.44(17) . 3_665
N34 Fe2 N14 89.48(17) 3_665 3_665
N14 Fe2 N14 90.10(16) 2_655 3_665
N14 Fe2 N14 90.10(16) . 3_665
N34 Fe2 Fe1 60.25(13) 2_655 7_544
N34 Fe2 Fe1 49.67(12) . 7_544
N34 Fe2 Fe1 126.06(13) 3_665 7_544
N14 Fe2 Fe1 130.32(12) 2_655 7_544
N14 Fe2 Fe1 54.55(12) . 7_544
N14 Fe2 Fe1 119.75(12) 3_665 7_544
N34 Fe2 Fe1 54.02(12) 2_655 2_655
N34 Fe2 Fe1 119.79(12) . 2_655
N34 Fe2 Fe1 130.37(13) 3_665 2_655
N14 Fe2 Fe1 60.21(12) 2_655 2_655
N14 Fe2 Fe1 49.64(12) . 2_655
N14 Fe2 Fe1 125.36(12) 3_665 2_655
Fe1 Fe2 Fe1 70.118(1) 7_544 2_655
N34 Fe2 Fe1 130.37(13) 2_655 .
N34 Fe2 Fe1 54.02(12) . .
N34 Fe2 Fe1 119.79(13) 3_665 .
N14 Fe2 Fe1 125.36(12) 2_655 .
N14 Fe2 Fe1 60.21(12) . .
N14 Fe2 Fe1 49.64(12) 3_665 .
Fe1 Fe2 Fe1 70.118(1) 7_544 .
Fe1 Fe2 Fe1 109.840(9) 2_655 .
C15 N11 N12 101.3(5) . .
N13 N12 N11 113.7(4) . .
N13 N12 C11 123.4(5) . .
N11 N12 C11 122.8(5) . .
N13 N12 N22 101.6(3) . .
N11 N12 N22 105.7(4) . .
C11 N12 N22 61.7(3) . .
N12 N13 N14 106.1(4) . .
N13 N14 C15 106.4(4) . .
N13 N14 Fe2 121.7(4) . .
C15 N14 Fe2 130.6(4) . .
N13 N14 N24 52.6(3) . .
C15 N14 N24 83.7(3) . .
Fe2 N14 N24 116.01(14) . .
N11 C15 N14 112.4(5) . .
N11 C15 O12 70.0(4) . 7_545
N14 C15 O12 80.3(4) . 7_545
N11 C15 H15 123.8 . .
N14 C15 H15 123.8 . .
O12 C15 H15 117.3 7_545 .
C25 N21 N22 101.9(5) . .
N23 N22 N21 113.6(5) . .
N23 N22 C13 123.5(5) . .
N21 N22 C13 122.9(5) . .
N23 N22 N12 145.1(4) . .
N21 N22 N12 99.1(3) . .
N22 N23 N24 105.8(4) . .
N23 N24 C25 106.0(5) . .
N23 N24 Fe1 119.0(3) . 7_544
C25 N24 Fe1 134.9(4) . 7_544
N23 N24 N14 46.9(3) . .
C25 N24 N14 59.4(4) . .
Fe1 N24 N14 164.12(15) 7_544 .
N21 C25 N24 112.7(6) . .
N21 C25 H25 123.7 . .
N24 C25 H25 123.7 . .
C35 N31 N32 101.9(5) . .
N33 N32 N31 113.9(5) . .
N33 N32 C21 122.1(6) . .
N31 N32 C21 123.8(6) . .
N33 N32 N42 99.0(4) . .
N31 N32 N42 108.1(4) . .
C21 N32 N42 61.0(4) . .
N32 N33 N34 105.6(5) . .
N33 N34 C35 106.8(5) . .
N33 N34 Fe2 121.7(4) . .
C35 N34 Fe2 130.5(4) . .
N33 N34 N44 49.7(3) . .
C35 N34 N44 86.2(3) . .
Fe2 N34 N44 116.54(15) . .
N31 C35 N34 111.8(6) . .
N31 C35 H35 124.1 . .
N34 C35 H35 124.1 . .
N42 N41 C45 102.0(6) . .
N41 N42 N43 115.0(6) . .
N41 N42 C23 122.0(7) . .
N43 N42 C23 122.4(7) . .
N41 N42 N32 103.8(5) . .
N43 N42 N32 138.8(4) . .
N44 N43 N42 104.8(5) . .
N43 N44 C45 106.8(6) . .
N43 N44 Fe1 123.3(4) . .
C45 N44 Fe1 129.9(5) . .
C45 N44 N34 64.9(4) . .
Fe1 N44 N34 164.32(17) . .
N41 C45 N44 111.3(8) . .
N41 C45 H45 124.3 . .
N44 C45 H45 124.3 . .
N12 C11 C12 109.1(5) . .
N12 C11 C13 94.4(4) . .
N12 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
C13 C11 H11A 144.2 . .
N12 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
C13 C11 H11B 86.5 . .
H11A C11 H11B 108.3 . .
C11 C12 C13 110.0(5) . .
C11 C12 H12A 109.7 . .
C13 C12 H12A 109.7 . .
C11 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N22 C13 C12 109.1(6) . .
N22 C13 C11 143.7(6) . .
N22 C13 H13A 109.9 . .
C12 C13 H13A 109.9 . .
C11 C13 H13A 87.9 . .
N22 C13 H13B 109.9 . .
C12 C13 H13B 109.9 . .
C11 C13 H13B 92.9 . .
H13A C13 H13B 108.3 . .
H12C C12' H12D 107.8 . .
N32 C21 C22 108.9(7) . .
N32 C21 C23 92.6(5) . .
N32 C21 H21A 109.9 . .
C22 C21 H21A 109.9 . .
C23 C21 H21A 90.2 . .
N32 C21 H21B 109.9 . .
C22 C21 H21B 109.9 . .
C23 C21 H21B 142.8 . .
H21A C21 H21B 108.3 . .
C23 C22 C21 113.7(7) . .
C23 C22 H22A 108.8 . .
C21 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
N42 C23 C22 113.9(7) . .
N42 C23 C21 147.2(6) . .
N42 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C21 C23 H23A 89.2 . .
N42 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
C21 C23 H23B 90.5 . .
H23A C23 H23B 107.7 . .
H22C C22' H22D 107.8 . .
O13 Cl1 O12 114.8(7) . .
O13 Cl1 O11 112.1(8) . .
O12 Cl1 O11 115.1(7) . .
O13 Cl1 O14 107.9(9) . .
O12 Cl1 O14 105.3(7) . .
O11 Cl1 O14 100.0(7) . .
Cl1 O11 O1' 169.2(14) . .
O21 Cl2 O22 113.0(7) . 3_665
O21 Cl2 O22 113.0(7) . 2_655
O22 Cl2 O22 105.7(8) 3_665 2_655
O21 Cl2 O22 113.0(7) . .
O22 Cl2 O22 105.7(8) 3_665 .
O22 Cl2 O22 105.7(8) 2_655 .
Cl2 O21 O1 97.4(4) . .
Cl2 O22 O1 106.3(8) . .
C3 O2 H2 109.5 . .
O2 C3 C4 111(3) . .
O2 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
O2 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
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 . .
O1 C1 C2 111(2) . .
C1 O1 O22 106.5(13) . .
C1 O1 N32 123.6(12) . 3_665
O22 O1 N32 114.5(6) . 3_665
C1 O1 O21 143.1(13) . .
N32 O1 O21 91.9(4) 3_665 .
C1' O1' O11 153(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N44 2.185(5) 3
Fe1 N44 2.185(5) 2
Fe1 N44 2.185(5) .
Fe1 N24 2.187(5) 6
Fe1 N24 2.187(5) 5_445
Fe1 N24 2.187(5) 4_455
Fe1 Fe2 10.7544(7) .
Fe2 N34 2.179(4) 2_655
Fe2 N34 2.179(4) .
Fe2 N34 2.179(4) 3_665
Fe2 N14 2.192(4) 2_655
Fe2 N14 2.192(4) .
Fe2 N14 2.192(4) 3_665
Fe2 Fe1 10.7489(7) 7_544
Fe2 Fe1 10.7544(7) 2_655
N11 C15 1.315(8) .
N11 N12 1.362(8) .
N12 N13 1.305(7) .
N12 C11 1.462(7) .
N12 N22 4.272(8) .
N13 N14 1.325(6) .
N14 C15 1.356(8) .
N14 N24 7.523(6) .
C15 O12 3.428(9) 7_545
C15 H15 0.9300 .
N21 C25 1.296(9) .
N21 N22 1.332(8) .
N22 N23 1.308(7) .
N22 C13 1.461(8) .
N23 N24 1.313(7) .
N24 C25 1.344(8) .
N24 Fe1 2.187(5) 7_544
C25 H25 0.9300 .
N31 C35 1.312(9) .
N31 N32 1.328(8) .
N32 N33 1.291(7) .
N32 C21 1.472(9) .
N32 N42 4.288(8) .
N33 N34 1.320(7) .
N34 C35 1.328(8) .
N34 N44 7.515(6) .
C35 H35 0.9300 .
N41 N42 1.293(10) .
N41 C45 1.318(12) .
N42 N43 1.323(8) .
N42 C23 1.441(10) .
N43 N44 1.301(7) .
N44 C45 1.350(9) .
C45 H45 0.9300 .
C11 C12 1.537(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.547(11) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C12' H12C 0.9700 .
C12' H12D 0.9700 .
C21 C22 1.503(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.492(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C22' H22C 0.9700 .
C22' H22D 0.9700 .
Cl1 O13 1.380(8) .
Cl1 O12 1.388(6) .
Cl1 O11 1.409(7) .
Cl1 O14 1.477(8) .
O11 O1' 3.06(5) .
Cl2 O21 1.346(17) .
Cl2 O22 1.360(10) 3_665
Cl2 O22 1.360(10) 2_655
Cl2 O22 1.360(10) .
O21 O1 3.244(13) .
O22 O1 3.05(2) .
O2 C3 1.40(2) .
O2 H2 0.8200 .
C3 C4 1.44(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C1 O1 1.371(16) .
C1 C2 1.443(19) .
O1 N32 3.052(14) 3_665
C1' O1' 1.42(2) .
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 0.82 2.25 2.87(4) 133.0
O2 H2 N42 0.82 2.55 3.21(5) 137.5
C35 H35 O1 0.93 2.30 3.203(16) 165.2
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 -8.5(2) 3 2_655
N44 Fe1 Fe2 N34 -101.2(2) 2 2_655
N44 Fe1 Fe2 N34 -92.8(5) . 2_655
N24 Fe1 Fe2 N34 79.2(2) 6 2_655
N24 Fe1 Fe2 N34 88.1(4) 5_445 2_655
N24 Fe1 Fe2 N34 171.0(2) 4_455 2_655
N44 Fe1 Fe2 N34 45.3(2) 3 .
N44 Fe1 Fe2 N34 -47.4(2) 2 .
N44 Fe1 Fe2 N34 -39.0(4) . .
N24 Fe1 Fe2 N34 133.0(2) 6 .
N24 Fe1 Fe2 N34 141.9(4) 5_445 .
N24 Fe1 Fe2 N34 -135.1(2) 4_455 .
N44 Fe1 Fe2 N34 112.3(2) 3 3_665
N44 Fe1 Fe2 N34 19.60(19) 2 3_665
N44 Fe1 Fe2 N34 28.0(4) . 3_665
N24 Fe1 Fe2 N34 -160.0(2) 6 3_665
N24 Fe1 Fe2 N34 -151.1(4) 5_445 3_665
N24 Fe1 Fe2 N34 -68.13(19) 4_455 3_665
N44 Fe1 Fe2 N14 -134.6(2) 3 2_655
N44 Fe1 Fe2 N14 132.7(2) 2 2_655
N44 Fe1 Fe2 N14 141.1(4) . 2_655
N24 Fe1 Fe2 N14 -46.9(2) 6 2_655
N24 Fe1 Fe2 N14 -38.0(4) 5_445 2_655
N24 Fe1 Fe2 N14 45.0(2) 4_455 2_655
N44 Fe1 Fe2 N14 -68.43(18) 3 .
N44 Fe1 Fe2 N14 -161.1(2) 2 .
N44 Fe1 Fe2 N14 -152.7(4) . .
N24 Fe1 Fe2 N14 19.26(19) 6 .
N24 Fe1 Fe2 N14 28.2(4) 5_445 .
N24 Fe1 Fe2 N14 111.2(2) 4_455 .
N44 Fe1 Fe2 N14 172.3(2) 3 3_665
N44 Fe1 Fe2 N14 79.6(2) 2 3_665
N44 Fe1 Fe2 N14 88.0(4) . 3_665
N24 Fe1 Fe2 N14 -100.0(2) 6 3_665
N24 Fe1 Fe2 N14 -91.1(4) 5_445 3_665
N24 Fe1 Fe2 N14 -8.1(2) 4_455 3_665
N44 Fe1 Fe2 Fe1 -8.66(14) 3 7_544
N44 Fe1 Fe2 Fe1 -101.35(14) 2 7_544
N44 Fe1 Fe2 Fe1 -92.9(4) . 7_544
N24 Fe1 Fe2 Fe1 79.03(14) 6 7_544
N24 Fe1 Fe2 Fe1 87.9(4) 5_445 7_544
N24 Fe1 Fe2 Fe1 170.92(14) 4_455 7_544
N44 Fe1 Fe2 Fe1 -67.67(14) 3 2_655
N44 Fe1 Fe2 Fe1 -160.35(14) 2 2_655
N44 Fe1 Fe2 Fe1 -152.0(4) . 2_655
N24 Fe1 Fe2 Fe1 20.02(14) 6 2_655
N24 Fe1 Fe2 Fe1 28.9(4) 5_445 2_655
N24 Fe1 Fe2 Fe1 111.91(14) 4_455 2_655
C15 N11 N12 N13 -3.3(7) . .
C15 N11 N12 C11 -180.0(6) . .
C15 N11 N12 N22 -113.9(5) . .
N11 N12 N13 N14 2.0(7) . .
C11 N12 N13 N14 178.6(5) . .
N22 N12 N13 N14 115.0(4) . .
N12 N13 N14 C15 0.2(6) . .
N12 N13 N14 Fe2 -168.2(4) . .
N12 N13 N14 N24 -68.1(4) . .
N34 Fe2 N14 N13 3.7(4) 2_655 .
N34 Fe2 N14 N13 94.7(4) . .
N14 Fe2 N14 N13 -85.7(5) 2_655 .
N14 Fe2 N14 N13 -175.8(4) 3_665 .
Fe1 Fe2 N14 N13 56.7(4) 7_544 .
Fe1 Fe2 N14 N13 -36.6(3) 2_655 .
Fe1 Fe2 N14 N13 142.5(4) . .
N34 Fe2 N14 C15 -161.6(5) 2_655 .
N34 Fe2 N14 C15 -70.6(5) . .
N14 Fe2 N14 C15 108.9(4) 2_655 .
N14 Fe2 N14 C15 18.8(5) 3_665 .
Fe1 Fe2 N14 C15 -108.6(5) 7_544 .
Fe1 Fe2 N14 C15 158.1(5) 2_655 .
Fe1 Fe2 N14 C15 -22.8(4) . .
N34 Fe2 N14 N24 -56.67(13) 2_655 .
N34 Fe2 N14 N24 34.30(14) . .
N14 Fe2 N14 N24 -146.2(2) 2_655 .
N14 Fe2 N14 N24 123.7(2) 3_665 .
Fe1 Fe2 N14 N24 -3.70(4) 7_544 .
Fe1 Fe2 N14 N24 -96.97(15) 2_655 .
Fe1 Fe2 N14 N24 82.09(12) . .
N12 N11 C15 N14 3.4(7) . .
N12 N11 C15 O12 -66.5(5) . 7_545
N13 N14 C15 N11 -2.4(7) . .
Fe2 N14 C15 N11 164.6(4) . .
N24 N14 C15 N11 45.5(5) . .
N13 N14 C15 O12 61.1(4) . 7_545
Fe2 N14 C15 O12 -131.9(4) . 7_545
N24 N14 C15 O12 109.0(2) . 7_545
C25 N21 N22 N23 1.5(8) . .
C25 N21 N22 C13 -174.9(7) . .
C25 N21 N22 N12 -165.9(5) . .
N13 N12 N22 N23 98.4(8) . .
N11 N12 N22 N23 -142.7(8) . .
C11 N12 N22 N23 -23.5(8) . .
N13 N12 N22 N21 -102.1(5) . .
N11 N12 N22 N21 16.8(5) . .
C11 N12 N22 N21 136.0(6) . .
N13 N12 N22 C13 60.0(10) . .
N11 N12 N22 C13 178.9(10) . .
C11 N12 N22 C13 -61.9(10) . .
N21 N22 N23 N24 -0.5(8) . .
C13 N22 N23 N24 175.8(7) . .
N12 N22 N23 N24 157.4(6) . .
N22 N23 N24 C25 -0.7(7) . .
N22 N23 N24 Fe1 176.5(4) . 7_544
N22 N23 N24 N14 5.7(3) . .
N13 N14 N24 N23 -10.2(6) . .
C15 N14 N24 N23 -126.5(6) . .
Fe2 N14 N24 N23 101.1(5) . .
N13 N14 N24 C25 162.7(6) . .
C15 N14 N24 C25 46.4(6) . .
Fe2 N14 N24 C25 -86.0(5) . .
N13 N14 N24 Fe1 -40.7(7) . 7_544
C15 N14 N24 Fe1 -157.0(7) . 7_544
Fe2 N14 N24 Fe1 70.6(7) . 7_544
N22 N21 C25 N24 -1.9(8) . .
N23 N24 C25 N21 1.7(8) . .
Fe1 N24 C25 N21 -174.8(5) 7_544 .
N14 N24 C25 N21 -3.6(4) . .
C35 N31 N32 N33 1.4(8) . .
C35 N31 N32 C21 177.2(6) . .
C35 N31 N32 N42 110.4(5) . .
N31 N32 N33 N34 -1.9(8) . .
C21 N32 N33 N34 -177.8(6) . .
N42 N32 N33 N34 -116.4(4) . .
N32 N33 N34 C35 1.6(7) . .
N32 N33 N34 Fe2 170.9(4) . .
N32 N33 N34 N44 71.4(4) . .
N34 Fe2 N34 N33 88.5(5) 2_655 .
N34 Fe2 N34 N33 179.5(5) 3_665 .
N14 Fe2 N34 N33 -0.9(5) . .
N14 Fe2 N34 N33 -91.0(4) 3_665 .
Fe1 Fe2 N34 N33 40.2(4) 7_544 .
Fe1 Fe2 N34 N33 40.4(5) 2_655 .
Fe1 Fe2 N34 N33 -53.5(4) . .
N34 Fe2 N34 C35 -105.0(5) 2_655 .
N34 Fe2 N34 C35 -14.0(6) 3_665 .
N14 Fe2 N34 C35 165.6(6) . .
N14 Fe2 N34 C35 75.5(6) 3_665 .
Fe1 Fe2 N34 C35 -153.3(6) 7_544 .
Fe1 Fe2 N34 C35 -153.1(5) 2_655 .
Fe1 Fe2 N34 C35 113.0(6) . .
N34 Fe2 N34 N44 145.7(2) 2_655 .
N34 Fe2 N34 N44 -123.3(2) 3_665 .
N14 Fe2 N34 N44 56.30(13) . .
N14 Fe2 N34 N44 -33.80(14) 3_665 .
Fe1 Fe2 N34 N44 97.44(16) 7_544 .
Fe1 Fe2 N34 N44 97.59(12) 2_655 .
Fe1 Fe2 N34 N44 3.71(4) . .
N32 N31 C35 N34 -0.3(8) . .
N33 N34 C35 N31 -0.8(8) . .
Fe2 N34 C35 N31 -168.8(5) . .
N44 N34 C35 N31 -46.6(6) . .
C45 N41 N42 N43 2.1(10) . .
C45 N41 N42 C23 173.9(8) . .
C45 N41 N42 N32 167.9(6) . .
N33 N32 N42 N41 108.7(6) . .
N31 N32 N42 N41 -10.2(6) . .
C21 N32 N42 N41 -129.5(7) . .
N33 N32 N42 N43 -90.9(8) . .
N31 N32 N42 N43 150.1(7) . .
C21 N32 N42 N43 30.9(8) . .
N33 N32 N42 C23 -55.6(12) . .
N31 N32 N42 C23 -174.6(13) . .
C21 N32 N42 C23 66.2(13) . .
N41 N42 N43 N44 -0.8(9) . .
C23 N42 N43 N44 -172.6(7) . .
N32 N42 N43 N44 -159.7(5) . .
N42 N43 N44 C45 -0.8(8) . .
N42 N43 N44 Fe1 -178.9(4) . .
N42 N43 N44 N34 -6.4(3) . .
N44 Fe1 N44 N43 -44.7(6) 3 .
N44 Fe1 N44 N43 -136.1(4) 2 .
N24 Fe1 N44 N43 44.3(5) 6 .
N24 Fe1 N44 N43 135.0(5) 4_455 .
Fe2 Fe1 N44 N43 51.8(5) . .
N44 Fe1 N44 C45 137.7(6) 3 .
N44 Fe1 N44 C45 46.3(8) 2 .
N24 Fe1 N44 C45 -133.4(7) 6 .
N24 Fe1 N44 C45 -42.6(7) 4_455 .
Fe2 Fe1 N44 C45 -125.8(9) . .
N44 Fe1 N44 N34 -63.4(8) 3 .
N44 Fe1 N44 N34 -154.8(6) 2 .
N24 Fe1 N44 N34 25.5(7) 6 .
N24 Fe1 N44 N34 116.3(6) 4_455 .
Fe2 Fe1 N44 N34 33.1(4) . .
N33 N34 N44 N43 14.0(6) . .
C35 N34 N44 N43 129.8(7) . .
Fe2 N34 N44 N43 -96.2(6) . .
N33 N34 N44 C45 -160.1(7) . .
C35 N34 N44 C45 -44.4(7) . .
Fe2 N34 N44 C45 89.7(5) . .
N33 N34 N44 Fe1 37.6(7) . .
C35 N34 N44 Fe1 153.4(7) . .
Fe2 N34 N44 Fe1 -72.6(7) . .
N42 N41 C45 N44 -2.5(10) . .
N43 N44 C45 N41 2.2(10) . .
Fe1 N44 C45 N41 -179.9(6) . .
N34 N44 C45 N41 6.3(6) . .
N13 N12 C11 C12 -105.4(7) . .
N11 N12 C11 C12 70.9(8) . .
N22 N12 C11 C12 -20.1(4) . .
N13 N12 C11 C13 -72.7(6) . .
N11 N12 C11 C13 103.6(6) . .
N22 N12 C11 C13 12.6(2) . .
N12 C11 C12 C13 69.3(8) . .
N23 N22 C13 C12 -100.1(8) . .
N21 N22 C13 C12 75.9(9) . .
N12 N22 C13 C12 54.7(7) . .
N23 N22 C13 C11 -105.3(10) . .
N21 N22 C13 C11 70.7(12) . .
N12 N22 C13 C11 49.5(7) . .
C11 C12 C13 N22 -174.6(6) . .
N12 C11 C13 N22 -108.9(10) . .
C12 C11 C13 N22 8.7(9) . .
N12 C11 C13 C12 -117.6(7) . .
N33 N32 C21 C22 101.6(8) . .
N31 N32 C21 C22 -73.8(9) . .
N42 N32 C21 C22 19.4(5) . .
N33 N32 C21 C23 72.3(6) . .
N31 N32 C21 C23 -103.1(7) . .
N42 N32 C21 C23 -9.9(2) . .
N32 C21 C22 C23 -63.9(10) . .
N41 N42 C23 C22 -76.6(11) . .
N43 N42 C23 C22 94.6(10) . .
N32 N42 C23 C22 -58.6(10) . .
N41 N42 C23 C21 -78.1(14) . .
N43 N42 C23 C21 93.1(13) . .
N32 N42 C23 C21 -60.1(11) . .
C21 C22 C23 N42 -178.5(8) . .
N32 C21 C23 N42 124.3(12) . .
C22 C21 C23 N42 2.6(13) . .
N32 C21 C23 C22 121.7(10) . .
O12 Cl1 O11 O1' 165(8) . .
O14 Cl1 O11 O1' -82(8) . .
O22 Cl2 O21 O1 131.4(10) 3_665 .
O22 Cl2 O21 O1 -108.6(10) 2_655 .
O22 Cl2 O21 O1 11.4(10) . .
O21 Cl2 O22 O1 -12.5(11) . .
O22 Cl2 O22 O1 -136.6(11) 3_665 .
O22 Cl2 O22 O1 111.6(15) 2_655 .
C2 C1 O1 O22 -64(3) . .
C2 C1 O1 N32 72(3) . 3_665
C2 C1 O1 O21 -90(3) . .
Cl2 O22 O1 C1 -149.6(14) . .
Cl2 O22 O1 N32 70.1(12) . 3_665
Cl2 O22 O1 O21 7.1(7) . .
Cl2 O21 O1 C1 32.2(18) . .
Cl2 O21 O1 O22 -7.0(6) . .
Cl2 O21 O1 N32 -132.7(3) . 3_665
Cl1 O11 O1' C1' 46(14) . .
