#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339244.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_4339244
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                   17.6017(14)
_cell_length_b                   17.6017(14)
_cell_length_c                   21.056(2)
_cell_measurement_reflns_used    3960
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      3.67
_cell_volume                     5649.6(8)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9402
_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          0.10
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0680
_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)+(0.1447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                4389
_reflns_number_total             5807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070223r-file003.cif
_cod_data_source_block           compound1_295K
_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_cell_volume        5649.7(8)
_cod_original_sg_symbol_H-M      R3
_cod_database_code               4339244
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 0.27726(6) 0.0315(2) Uani 1 3 d S . .
Fe2 Fe 0.6667 0.3333 0.11005(6) 0.0292(2) Uani 1 3 d S . .
N11 N 0.5308(4) 0.0990(3) 0.2261(3) 0.0578(14) Uani 1 1 d . . .
N12 N 0.5930(3) 0.0900(3) 0.1942(2) 0.0451(11) Uani 1 1 d . . .
N13 N 0.6446(3) 0.1577(3) 0.1594(2) 0.0396(10) Uani 1 1 d . A .
N14 N 0.6199(3) 0.2171(3) 0.16924(19) 0.0354(9) Uani 1 1 d . . .
C15 C 0.5522(4) 0.1800(4) 0.2109(3) 0.0453(13) Uani 1 1 d . . .
H15 H 0.5240 0.2086 0.2271 0.054 Uiso 1 1 calc R . .
N21 N 0.3801(4) -0.1050(3) 0.0540(3) 0.0572(13) Uani 1 1 d . . .
N22 N 0.4557(3) -0.1047(3) 0.0535(3) 0.0536(13) Uani 1 1 d . A .
N23 N 0.4515(3) -0.1713(3) 0.0226(2) 0.0492(11) Uani 1 1 d . . .
N24 N 0.3698(3) -0.2181(3) 0.0020(2) 0.0387(10) Uani 1 1 d . . .
C25 C 0.3283(4) -0.1763(4) 0.0228(3) 0.0521(15) Uani 1 1 d . . .
H25 H 0.2691 -0.1961 0.0158 0.063 Uiso 1 1 calc R . .
N31 N 0.4367(4) 0.2333(4) -0.0092(3) 0.0568(13) Uani 1 1 d . A .
N32 N 0.4247(3) 0.1653(4) 0.0254(2) 0.0546(14) Uani 1 1 d . . .
N33 N 0.4896(3) 0.1815(3) 0.0626(2) 0.0519(12) Uani 1 1 d . A .
N34 N 0.5494(3) 0.2632(3) 0.05074(19) 0.0366(9) Uani 1 1 d . . .
C35 C 0.5159(4) 0.2931(4) 0.0073(3) 0.0514(15) Uani 1 1 d . A .
H35 H 0.5453 0.3496 -0.0092 0.062 Uiso 1 1 calc R . .
N41 N 0.2206(5) 0.1857(4) 0.1620(4) 0.084(2) Uani 1 1 d . . .
N42 N 0.2303(4) 0.1178(4) 0.1668(3) 0.0634(15) Uani 1 1 d . A .
N43 N 0.1684(3) 0.0514(3) 0.1994(3) 0.0543(13) Uani 1 1 d . . .
N44 N 0.1158(3) 0.0786(3) 0.2177(2) 0.0425(11) Uani 1 1 d . A .
C45 C 0.1500(5) 0.1619(5) 0.1966(4) 0.075(2) Uani 1 1 d . A .
H45 H 0.1265 0.1978 0.2054 0.090 Uiso 1 1 calc R . .
C11 C 0.5982(4) 0.0096(3) 0.1968(3) 0.0524(15) Uani 0.881(14) 1 d P A 1
H11A H 0.5954 -0.0087 0.2406 0.063 Uiso 0.881(14) 1 calc PR A 1
H11B H 0.6534 0.0202 0.1788 0.063 Uiso 0.881(14) 1 calc PR A 1
C12 C 0.5215(4) -0.0621(3) 0.1592(3) 0.0415(17) Uani 0.881(14) 1 d P A 1
H12A H 0.4669 -0.0673 0.1740 0.050 Uiso 0.881(14) 1 calc PR A 1
H12B H 0.5188 -0.1179 0.1660 0.050 Uiso 0.881(14) 1 calc PR A 1
C13 C 0.5328(5) -0.0400(5) 0.0878(4) 0.074(2) Uani 0.881(14) 1 d P A 1
H13A H 0.5406 0.0180 0.0812 0.089 Uiso 0.881(14) 1 calc PR A 1
H13B H 0.5846 -0.0400 0.0720 0.089 Uiso 0.881(14) 1 calc PR A 1
C11' C 0.5982(4) 0.0096(3) 0.1968(3) 0.0524(15) Uani 0.119(14) 1 d PDU A 2
H11C H 0.5455 -0.0364 0.2167 0.063 Uiso 0.119(14) 1 calc PR A 2
H11D H 0.6478 0.0199 0.2230 0.063 Uiso 0.119(14) 1 calc PR A 2
C12' C 0.608(2) -0.021(4) 0.1316(11) 0.070(12) Uiso 0.119(14) 1 d PDU A 2
H12C H 0.6625 0.0243 0.1127 0.084 Uiso 0.119(14) 1 calc PR A 2
H12D H 0.6127 -0.0733 0.1362 0.084 Uiso 0.119(14) 1 calc PR A 2
C13' C 0.5328(5) -0.0400(5) 0.0878(4) 0.074(2) Uani 0.119(14) 1 d PDU A 2
H13C H 0.5075 -0.0101 0.1106 0.089 Uiso 0.119(14) 1 calc PR A 2
H13D H 0.5648 -0.0005 0.0531 0.089 Uiso 0.119(14) 1 calc PR A 2
C21 C 0.3423(4) 0.0801(5) 0.0274(3) 0.0668(19) Uani 0.859(16) 1 d PD A 1
H21A H 0.3526 0.0367 0.0479 0.080 Uiso 0.859(16) 1 calc PR A 1
H21B H 0.3218 0.0603 -0.0154 0.080 Uiso 0.859(16) 1 calc PR A 1
C22 C 0.2744(6) 0.0899(7) 0.0635(4) 0.070(3) Uani 0.859(16) 1 d PD A 1
H22A H 0.2679 0.1364 0.0443 0.084 Uiso 0.859(16) 1 calc PR A 1
H22B H 0.2186 0.0359 0.0599 0.084 Uiso 0.859(16) 1 calc PR A 1
C23 C 0.2960(4) 0.1104(6) 0.1323(4) 0.074(2) Uani 0.859(16) 1 d P A 1
H23A H 0.3038 0.0646 0.1514 0.089 Uiso 0.859(16) 1 calc PR A 1
H23B H 0.3512 0.1651 0.1360 0.089 Uiso 0.859(16) 1 calc PR A 1
C21' C 0.3423(4) 0.0801(5) 0.0274(3) 0.0668(19) Uani 0.141(16) 1 d PDU A 2
H21C H 0.3510 0.0369 0.0051 0.080 Uiso 0.141(16) 1 calc PR A 2
H21D H 0.2971 0.0857 0.0051 0.080 Uiso 0.141(16) 1 calc PR A 2
C22' C 0.311(3) 0.0473(15) 0.0942(8) 0.050(10) Uiso 0.141(16) 1 d PDU A 2
H22C H 0.2561 -0.0083 0.0918 0.059 Uiso 0.141(16) 1 calc PR A 2
H22D H 0.3536 0.0372 0.1156 0.059 Uiso 0.141(16) 1 calc PR A 2
C23' C 0.2960(4) 0.1104(6) 0.1323(4) 0.074(2) Uani 0.141(16) 1 d PDU A 2
H23C H 0.3421 0.1293 0.1639 0.089 Uiso 0.141(16) 1 calc PR A 2
H23D H 0.3165 0.1595 0.1032 0.089 Uiso 0.141(16) 1 calc PR A 2
C1 C 0.5480(12) 0.5025(13) -0.0995(9) 0.079(8) Uiso 0.46(3) 1 d PD B 1
C2 C 0.597(3) 0.579(2) -0.1383(19) 0.161(15) Uiso 0.46(3) 1 d PD B 1
O1 O 0.5976(9) 0.4706(9) -0.0731(6) 0.147(4) Uiso 0.46(3) 1 d PD . 1
C1' C 0.626(3) 0.549(2) -0.111(3) 0.30(3) Uiso 0.54(3) 1 d PD B 2
O1' O 0.559(3) 0.528(3) -0.1569(19) 0.29(2) Uiso 0.54(3) 1 d PD B 2
C2' C 0.5976(9) 0.4706(9) -0.0731(6) 0.147(4) Uiso 0.54(3) 1 d PD B 2
Cl2 Cl 0.6667 0.3333 -0.15571(14) 0.0739(8) Uani 1 3 d S . .
O21 O 0.6667 0.3333 -0.0928(7) 0.174(7) Uani 1 3 d S . .
O22 O 0.6604(14) 0.3999(10) -0.1822(7) 0.246(8) Uani 1 1 d . . .
O2 O 0.071(2) 0.100(2) 0.0801(17) 0.180(13) Uiso 0.33 1 d PD C -1
H2 H 0.0901 0.1047 0.1161 0.270 Uiso 0.33 1 calc PR C -1
C4 C -0.025(4) -0.002(6) 0.007(2) 0.20(3) Uiso 0.33 1 d PD C -1
H4A H -0.0344 -0.0530 -0.0157 0.306 Uiso 0.33 1 calc PR C -1
H4B H 0.0027 0.0484 -0.0207 0.306 Uiso 0.33 1 calc PR C -1
H4C H -0.0797 -0.0093 0.0217 0.306 Uiso 0.33 1 calc PR C -1
C3 C 0.031(2) 0.012(2) 0.0603(19) 0.113(12) Uiso 0.33 1 d PD C -1
H3A H -0.0025 -0.0262 0.0948 0.136 Uiso 0.33 1 calc PR C -1
H3B H 0.0765 -0.0015 0.0485 0.136 Uiso 0.33 1 calc PR C -1
Cl1 Cl 0.44280(16) 0.49303(16) -0.34611(10) 0.0832(6) Uani 1 1 d D B .
O11 O 0.4734(7) 0.5157(8) -0.2844(4) 0.176(5) Uani 1 1 d D . .
O12 O 0.3817(6) 0.5155(6) -0.3645(6) 0.182(5) Uani 1 1 d D . .
O13 O 0.4249(11) 0.4112(7) -0.3623(8) 0.286(11) Uani 1 1 d D . .
O14 O 0.5231(6) 0.5545(7) -0.3807(6) 0.207(5) Uani 1 1 d 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
N24 Fe1 N24 91.41(18) 6 5_445
N24 Fe1 N24 91.41(18) 6 4_455
N24 Fe1 N24 91.40(18) 5_445 4_455
N24 Fe1 N44 179.4(2) 6 2
N24 Fe1 N44 89.20(16) 5_445 2
N24 Fe1 N44 88.77(16) 4_455 2
N24 Fe1 N44 89.20(16) 6 3
N24 Fe1 N44 88.78(16) 5_445 3
N24 Fe1 N44 179.4(2) 4_455 3
N44 Fe1 N44 90.62(18) 2 3
N24 Fe1 N44 88.78(16) 6 .
N24 Fe1 N44 179.4(2) 5_445 .
N24 Fe1 N44 89.20(17) 4_455 .
N44 Fe1 N44 90.62(18) 2 .
N44 Fe1 N44 90.62(18) 3 .
N24 Fe1 Fe2 70.24(12) 6 .
N24 Fe1 Fe2 161.48(12) 5_445 .
N24 Fe1 Fe2 86.72(11) 4_455 .
N44 Fe1 Fe2 109.16(12) 2 .
N44 Fe1 Fe2 93.30(12) 3 .
N44 Fe1 Fe2 18.79(12) . .
N14 Fe2 N14 90.45(15) 2_655 .
N14 Fe2 N14 90.45(15) 2_655 3_665
N14 Fe2 N14 90.45(15) . 3_665
N14 Fe2 N34 89.41(16) 2_655 2_655
N14 Fe2 N34 89.44(16) . 2_655
N14 Fe2 N34 179.8(2) 3_665 2_655
N14 Fe2 N34 179.8(2) 2_655 .
N14 Fe2 N34 89.41(16) . .
N14 Fe2 N34 89.44(16) 3_665 .
N34 Fe2 N34 90.71(16) 2_655 .
N14 Fe2 N34 89.44(16) 2_655 3_665
N14 Fe2 N34 179.8(2) . 3_665
N14 Fe2 N34 89.41(16) 3_665 3_665
N34 Fe2 N34 90.71(16) 2_655 3_665
N34 Fe2 N34 90.71(16) . 3_665
N14 Fe2 Fe1 130.31(11) 2_655 7_544
N14 Fe2 Fe1 54.29(11) . 7_544
N14 Fe2 Fe1 119.74(12) 3_665 7_544
N34 Fe2 Fe1 60.29(12) 2_655 7_544
N34 Fe2 Fe1 49.66(12) . 7_544
N34 Fe2 Fe1 125.89(11) 3_665 7_544
N14 Fe2 Fe1 60.20(11) 2_655 2_655
N14 Fe2 Fe1 49.63(11) . 2_655
N14 Fe2 Fe1 125.60(11) 3_665 2_655
N34 Fe2 Fe1 54.22(11) 2_655 2_655
N34 Fe2 Fe1 119.77(12) . 2_655
N34 Fe2 Fe1 130.40(12) 3_665 2_655
Fe1 Fe2 Fe1 70.112(2) 7_544 2_655
N14 Fe2 Fe1 125.60(11) 2_655 .
N14 Fe2 Fe1 60.20(11) . .
N14 Fe2 Fe1 49.63(12) 3_665 .
N34 Fe2 Fe1 130.40(12) 2_655 .
N34 Fe2 Fe1 54.22(11) . .
N34 Fe2 Fe1 119.77(12) 3_665 .
Fe1 Fe2 Fe1 70.112(2) 7_544 .
Fe1 Fe2 Fe1 109.831(9) 2_655 .
C15 N11 N12 101.2(4) . .
N13 N12 N11 113.9(4) . .
N13 N12 C11 123.5(5) . .
N11 N12 C11 122.5(5) . .
N13 N12 N22 101.5(3) . .
N11 N12 N22 105.8(3) . .
C11 N12 N22 62.1(3) . .
N12 N13 N14 106.1(4) . .
N13 N14 C15 106.0(4) . .
N13 N14 Fe2 122.0(3) . .
C15 N14 Fe2 130.7(4) . .
N13 N14 N24 52.0(3) . .
C15 N14 N24 83.5(3) . .
Fe2 N14 N24 116.27(13) . .
N11 C15 N14 112.7(5) . .
N11 C15 O12 70.3(4) . 7_545
N14 C15 O12 80.2(4) . 7_545
N11 C15 H15 123.7 . .
N14 C15 H15 123.7 . .
O12 C15 H15 117.2 7_545 .
C25 N21 N22 102.6(5) . .
N23 N22 N21 113.2(5) . .
N23 N22 C13 124.0(5) . .
N21 N22 C13 122.7(5) . .
N23 N22 N12 145.3(4) . .
N21 N22 N12 99.3(3) . .
N22 N23 N24 106.0(4) . .
N23 N24 C25 105.8(5) . .
N23 N24 Fe1 119.1(3) . 7_544
C25 N24 Fe1 135.0(4) . 7_544
N23 N24 N14 46.7(3) . .
C25 N24 N14 59.5(3) . .
Fe1 N24 N14 164.19(15) 7_544 .
N21 C25 N24 112.4(6) . .
N21 C25 H25 123.8 . .
N24 C25 H25 123.8 . .
C35 N31 N32 101.8(5) . .
N33 N32 N31 114.1(5) . .
N33 N32 C21 121.2(5) . .
N31 N32 C21 124.4(5) . .
N33 N32 N42 98.8(3) . .
N31 N32 N42 108.0(4) . .
C21 N32 N42 59.9(3) . .
N32 N33 N34 105.2(5) . .
N33 N34 C35 107.0(4) . .
N33 N34 Fe2 121.5(3) . .
C35 N34 Fe2 130.4(4) . .
N33 N34 N44 49.6(3) . .
C35 N34 N44 86.4(3) . .
Fe2 N34 N44 116.40(13) . .
N31 C35 N34 111.7(5) . .
N31 C35 H35 124.1 . .
N34 C35 H35 124.1 . .
N42 N41 C45 101.7(6) . .
N41 N42 N43 115.2(5) . .
N41 N42 C23 122.2(7) . .
N43 N42 C23 122.1(7) . .
N41 N42 N32 103.1(4) . .
N43 N42 N32 139.2(4) . .
N44 N43 N42 104.7(5) . .
N43 N44 C45 106.9(6) . .
N43 N44 Fe1 123.2(4) . .
C45 N44 Fe1 129.7(5) . .
C45 N44 N34 64.7(4) . .
Fe1 N44 N34 164.33(16) . .
N41 C45 N44 111.3(8) . .
N41 C45 H45 124.3 . .
N44 C45 H45 124.3 . .
N12 C11 C12 108.7(5) . .
N12 C11 C13 93.5(4) . .
N12 C11 H11A 109.9 . .
C12 C11 H11A 109.9 . .
C13 C11 H11A 144.3 . .
N12 C11 H11B 109.9 . .
C12 C11 H11B 109.9 . .
C13 C11 H11B 87.1 . .
H11A C11 H11B 108.3 . .
C11 C12 C13 110.4(5) . .
C11 C12 H12A 109.6 . .
C13 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
C13 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
N22 C13 C12 109.5(6) . .
N22 C13 C11 144.0(6) . .
N22 C13 H13A 109.8 . .
C12 C13 H13A 109.8 . .
C11 C13 H13A 88.1 . .
N22 C13 H13B 109.8 . .
C12 C13 H13B 109.8 . .
C11 C13 H13B 92.7 . .
H13A C13 H13B 108.2 . .
H12C C12' H12D 107.8 . .
N32 C21 C22 109.5(7) . .
N32 C21 C23 93.9(4) . .
N32 C21 H21A 109.8 . .
C22 C21 H21A 109.8 . .
C23 C21 H21A 89.1 . .
N32 C21 H21B 109.8 . .
C22 C21 H21B 109.8 . .
C23 C21 H21B 142.7 . .
H21A C21 H21B 108.2 . .
C23 C22 C21 113.5(7) . .
C23 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
C23 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
N42 C23 C22 113.3(6) . .
N42 C23 C21 146.6(6) . .
N42 C23 H23A 108.9 . .
C22 C23 H23A 108.9 . .
C21 C23 H23A 89.5 . .
N42 C23 H23B 108.9 . .
C22 C23 H23B 108.9 . .
C21 C23 H23B 90.6 . .
H23A C23 H23B 107.7 . .
H22C C22' H22D 107.8 . .
O1 C1 C2 114(2) . .
C1 O1 N32 121.8(11) . 3_665
C1 O1 O22 107.2(11) . .
N32 O1 O22 113.4(6) 3_665 .
C1 O1 O21 144.1(11) . .
N32 O1 O21 92.0(4) 3_665 .
C1' O1' O11 160(3) . .
O21 Cl2 O22 114.4(7) . 3_665
O21 Cl2 O22 114.4(7) . 2_655
O22 Cl2 O22 104.1(8) 3_665 2_655
O21 Cl2 O22 114.4(7) . .
O22 Cl2 O22 104.1(8) 3_665 .
O22 Cl2 O22 104.1(8) 2_655 .
Cl2 O21 O1 97.4(3) . .
Cl2 O22 O1 104.1(8) . .
C3 O2 H2 109.5 . .
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 . .
O2 C3 C4 110(3) . .
O2 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
O2 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
O13 Cl1 O12 115.9(7) . .
O13 Cl1 O11 113.1(7) . .
O12 Cl1 O11 115.4(6) . .
O13 Cl1 O14 106.5(8) . .
O12 Cl1 O14 104.5(6) . .
O11 Cl1 O14 99.2(6) . .
Cl1 O11 O1' 163.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N24 2.173(4) 6
Fe1 N24 2.173(4) 5_445
Fe1 N24 2.173(4) 4_455
Fe1 N44 2.196(4) 2
Fe1 N44 2.196(4) 3
Fe1 N44 2.196(4) .
Fe1 Fe2 10.7550(10) .
Fe2 N14 2.176(4) 2_655
Fe2 N14 2.176(4) .
Fe2 N14 2.176(4) 3_665
Fe2 N34 2.190(4) 2_655
Fe2 N34 2.190(4) .
Fe2 N34 2.190(4) 3_665
Fe2 Fe1 10.7475(10) 7_544
Fe2 Fe1 10.7550(10) 2_655
N11 C15 1.318(7) .
N11 N12 1.360(8) .
N12 N13 1.304(6) .
N12 C11 1.464(7) .
N12 N22 4.252(7) .
N13 N14 1.333(6) .
N14 C15 1.356(7) .
N14 N24 7.532(6) .
C15 O12 3.433(9) 7_545
C15 H15 0.9300 .
N21 C25 1.301(8) .
N21 N22 1.328(7) .
N22 N23 1.310(6) .
N22 C13 1.455(8) .
N23 N24 1.323(6) .
N24 C25 1.343(7) .
N24 Fe1 2.173(4) 7_544
C25 H25 0.9300 .
N31 C35 1.306(8) .
N31 N32 1.325(8) .
N32 N33 1.295(6) .
N32 C21 1.475(9) .
N32 N42 4.290(7) .
N33 N34 1.312(6) .
N34 C35 1.330(7) .
N34 N44 7.507(6) .
C35 H35 0.9300 .
N41 N42 1.294(9) .
N41 C45 1.316(11) .
N42 N43 1.324(8) .
N42 C23 1.424(9) .
N43 N44 1.294(7) .
N44 C45 1.353(9) .
C45 H45 0.9300 .
C11 C12 1.530(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.540(10) .
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 1.497(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.495(11) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C22' H22C 0.9700 .
C22' H22D 0.9700 .
C1 O1 1.371(15) .
C1 C2 1.433(19) .
O1 N32 3.065(14) 3_665
O1 O22 3.07(2) .
O1 O21 3.228(13) .
C1' O1' 1.43(2) .
O1' O11 3.03(4) .
Cl2 O21 1.326(14) .
Cl2 O22 1.350(9) 3_665
Cl2 O22 1.350(9) 2_655
Cl2 O22 1.350(9) .
O2 C3 1.40(2) .
O2 H2 0.8200 .
C4 C3 1.43(2) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
Cl1 O13 1.356(8) .
Cl1 O12 1.375(6) .
Cl1 O11 1.387(6) .
Cl1 O14 1.473(8) .
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 2.23 2.87(4) 135.3
O2 H2 N42 0.82 2.59 3.23(4) 136.3
C35 H35 O1 0.93 2.29 3.194(15) 165.1
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
N24 Fe1 Fe2 N14 -47.25(19) 6 2_655
N24 Fe1 Fe2 N14 -39.2(4) 5_445 2_655
N24 Fe1 Fe2 N14 45.42(19) 4_455 2_655
N44 Fe1 Fe2 N14 132.98(19) 2 2_655
N44 Fe1 Fe2 N14 -135.21(19) 3 2_655
N44 Fe1 Fe2 N14 142.6(4) . 2_655
N24 Fe1 Fe2 N14 19.24(18) 6 .
N24 Fe1 Fe2 N14 27.3(4) 5_445 .
N24 Fe1 Fe2 N14 111.91(18) 4_455 .
N44 Fe1 Fe2 N14 -160.53(19) 2 .
N44 Fe1 Fe2 N14 -68.72(17) 3 .
N44 Fe1 Fe2 N14 -150.9(4) . .
N24 Fe1 Fe2 N14 -100.67(19) 6 3_665
N24 Fe1 Fe2 N14 -92.6(4) 5_445 3_665
N24 Fe1 Fe2 N14 -8.00(18) 4_455 3_665
N44 Fe1 Fe2 N14 79.56(18) 2 3_665
N44 Fe1 Fe2 N14 171.37(19) 3 3_665
N44 Fe1 Fe2 N14 89.2(4) . 3_665
N24 Fe1 Fe2 N34 79.1(2) 6 2_655
N24 Fe1 Fe2 N34 87.2(4) 5_445 2_655
N24 Fe1 Fe2 N34 171.8(2) 4_455 2_655
N44 Fe1 Fe2 N34 -100.7(2) 2 2_655
N44 Fe1 Fe2 N34 -8.87(18) 3 2_655
N44 Fe1 Fe2 N34 -91.1(4) . 2_655
N24 Fe1 Fe2 N34 132.69(19) 6 .
N24 Fe1 Fe2 N34 140.8(4) 5_445 .
N24 Fe1 Fe2 N34 -134.63(19) 4_455 .
N44 Fe1 Fe2 N34 -47.1(2) 2 .
N44 Fe1 Fe2 N34 44.73(19) 3 .
N44 Fe1 Fe2 N34 -37.4(4) . .
N24 Fe1 Fe2 N34 -160.55(18) 6 3_665
N24 Fe1 Fe2 N34 -152.5(4) 5_445 3_665
N24 Fe1 Fe2 N34 -67.88(18) 4_455 3_665
N44 Fe1 Fe2 N34 19.68(18) 2 3_665
N44 Fe1 Fe2 N34 111.49(19) 3 3_665
N44 Fe1 Fe2 N34 29.3(4) . 3_665
N24 Fe1 Fe2 Fe1 78.70(13) 6 7_544
N24 Fe1 Fe2 Fe1 86.8(4) 5_445 7_544
N24 Fe1 Fe2 Fe1 171.37(12) 4_455 7_544
N44 Fe1 Fe2 Fe1 -101.07(13) 2 7_544
N44 Fe1 Fe2 Fe1 -9.26(13) 3 7_544
N44 Fe1 Fe2 Fe1 -91.4(4) . 7_544
N24 Fe1 Fe2 Fe1 19.69(13) 6 2_655
N24 Fe1 Fe2 Fe1 27.8(4) 5_445 2_655
N24 Fe1 Fe2 Fe1 112.37(12) 4_455 2_655
N44 Fe1 Fe2 Fe1 -160.07(13) 2 2_655
N44 Fe1 Fe2 Fe1 -68.27(13) 3 2_655
N44 Fe1 Fe2 Fe1 -150.4(4) . 2_655
C15 N11 N12 N13 -3.7(7) . .
C15 N11 N12 C11 178.9(5) . .
C15 N11 N12 N22 -114.4(4) . .
N11 N12 N13 N14 2.5(6) . .
C11 N12 N13 N14 179.8(5) . .
N22 N12 N13 N14 115.7(3) . .
N12 N13 N14 C15 -0.1(5) . .
N12 N13 N14 Fe2 -168.2(3) . .
N12 N13 N14 N24 -68.2(3) . .
N14 Fe2 N14 N13 -86.1(4) 2_655 .
N14 Fe2 N14 N13 -176.6(4) 3_665 .
N34 Fe2 N14 N13 3.3(4) 2_655 .
N34 Fe2 N14 N13 94.0(3) . .
Fe1 Fe2 N14 N13 56.2(3) 7_544 .
Fe1 Fe2 N14 N13 -37.4(3) 2_655 .
Fe1 Fe2 N14 N13 142.1(4) . .
N14 Fe2 N14 C15 109.0(4) 2_655 .
N14 Fe2 N14 C15 18.6(5) 3_665 .
N34 Fe2 N14 C15 -161.6(5) 2_655 .
N34 Fe2 N14 C15 -70.8(5) . .
Fe1 Fe2 N14 C15 -108.7(5) 7_544 .
Fe1 Fe2 N14 C15 157.8(5) 2_655 .
Fe1 Fe2 N14 C15 -22.7(4) . .
N14 Fe2 N14 N24 -146.00(18) 2_655 .
N14 Fe2 N14 N24 123.5(2) 3_665 .
N34 Fe2 N14 N24 -56.59(12) 2_655 .
N34 Fe2 N14 N24 34.12(13) . .
Fe1 Fe2 N14 N24 -3.71(4) 7_544 .
Fe1 Fe2 N14 N24 -97.22(14) 2_655 .
Fe1 Fe2 N14 N24 82.22(11) . .
N12 N11 C15 N14 3.6(7) . .
N12 N11 C15 O12 -66.2(4) . 7_545
N13 N14 C15 N11 -2.3(7) . .
Fe2 N14 C15 N11 164.3(4) . .
N24 N14 C15 N11 45.0(5) . .
N13 N14 C15 O12 61.4(4) . 7_545
Fe2 N14 C15 O12 -132.0(4) . 7_545
N24 N14 C15 O12 108.70(19) . 7_545
C25 N21 N22 N23 1.3(7) . .
C25 N21 N22 C13 -174.7(6) . .
C25 N21 N22 N12 -166.2(4) . .
N13 N12 N22 N23 97.7(8) . .
N11 N12 N22 N23 -143.1(7) . .
C11 N12 N22 N23 -24.3(8) . .
N13 N12 N22 N21 -102.7(5) . .
N11 N12 N22 N21 16.4(5) . .
C11 N12 N22 N21 135.2(5) . .
N13 N12 N22 C13 59.8(10) . .
N11 N12 N22 C13 179.0(10) . .
C11 N12 N22 C13 -62.2(10) . .
N21 N22 N23 N24 -0.5(7) . .
C13 N22 N23 N24 175.5(6) . .
N12 N22 N23 N24 157.5(5) . .
N22 N23 N24 C25 -0.6(6) . .
N22 N23 N24 Fe1 177.3(4) . 7_544
N22 N23 N24 N14 5.9(3) . .
N13 N14 N24 N23 -10.4(5) . .
C15 N14 N24 N23 -126.6(5) . .
Fe2 N14 N24 N23 100.9(4) . .
N13 N14 N24 C25 162.4(5) . .
C15 N14 N24 C25 46.2(5) . .
Fe2 N14 N24 C25 -86.3(4) . .
N13 N14 N24 Fe1 -39.0(7) . 7_544
C15 N14 N24 Fe1 -155.1(7) . 7_544
Fe2 N14 N24 Fe1 72.4(6) . 7_544
N22 N21 C25 N24 -1.7(7) . .
N23 N24 C25 N21 1.5(7) . .
Fe1 N24 C25 N21 -175.9(4) 7_544 .
N14 N24 C25 N21 -4.0(4) . .
C35 N31 N32 N33 2.3(7) . .
C35 N31 N32 C21 176.5(6) . .
C35 N31 N32 N42 111.0(5) . .
N31 N32 N33 N34 -2.4(7) . .
C21 N32 N33 N34 -176.9(5) . .
N42 N32 N33 N34 -116.8(4) . .
N32 N33 N34 C35 1.5(7) . .
N32 N33 N34 Fe2 170.6(4) . .
N32 N33 N34 N44 71.2(4) . .
N14 Fe2 N34 N33 -0.6(4) . .
N14 Fe2 N34 N33 -91.1(4) 3_665 .
N34 Fe2 N34 N33 88.8(5) 2_655 .
N34 Fe2 N34 N33 179.5(4) 3_665 .
Fe1 Fe2 N34 N33 40.2(4) 7_544 .
Fe1 Fe2 N34 N33 40.6(5) 2_655 .
Fe1 Fe2 N34 N33 -53.4(4) . .
N14 Fe2 N34 C35 165.7(5) . .
N14 Fe2 N34 C35 75.2(6) 3_665 .
N34 Fe2 N34 C35 -104.9(4) 2_655 .
N34 Fe2 N34 C35 -14.2(5) 3_665 .
Fe1 Fe2 N34 C35 -153.5(6) 7_544 .
Fe1 Fe2 N34 C35 -153.1(5) 2_655 .
Fe1 Fe2 N34 C35 112.9(5) . .
N14 Fe2 N34 N44 56.43(12) . .
N14 Fe2 N34 N44 -34.03(13) 3_665 .
N34 Fe2 N34 N44 145.86(19) 2_655 .
N34 Fe2 N34 N44 -123.4(2) 3_665 .
Fe1 Fe2 N34 N44 97.22(15) 7_544 .
Fe1 Fe2 N34 N44 97.65(11) 2_655 .
Fe1 Fe2 N34 N44 3.67(4) . .
N32 N31 C35 N34 -1.2(7) . .
N33 N34 C35 N31 -0.2(8) . .
Fe2 N34 C35 N31 -168.0(4) . .
N44 N34 C35 N31 -45.9(5) . .
C45 N41 N42 N43 3.1(9) . .
C45 N41 N42 C23 174.9(7) . .
C45 N41 N42 N32 168.6(6) . .
N33 N32 N42 N41 109.3(6) . .
N31 N32 N42 N41 -9.7(6) . .
C21 N32 N42 N41 -129.7(6) . .
N33 N32 N42 N43 -91.0(7) . .
N31 N32 N42 N43 150.0(7) . .
C21 N32 N42 N43 30.1(7) . .
N33 N32 N42 C23 -54.7(11) . .
N31 N32 N42 C23 -173.7(11) . .
C21 N32 N42 C23 66.3(11) . .
N41 N42 N43 N44 -0.8(8) . .
C23 N42 N43 N44 -172.7(6) . .
N32 N42 N43 N44 -159.0(5) . .
N42 N43 N44 C45 -1.8(7) . .
N42 N43 N44 Fe1 -178.0(4) . .
N42 N43 N44 N34 -6.0(3) . .
N24 Fe1 N44 N43 43.2(5) 6 .
N24 Fe1 N44 N43 134.6(4) 4_455 .
N44 Fe1 N44 N43 -136.6(4) 2 .
N44 Fe1 N44 N43 -46.0(5) 3 .
Fe2 Fe1 N44 N43 52.5(4) . .
N24 Fe1 N44 C45 -132.2(6) 6 .
N24 Fe1 N44 C45 -40.7(7) 4_455 .
N44 Fe1 N44 C45 48.0(7) 2 .
N44 Fe1 N44 C45 138.7(6) 3 .
Fe2 Fe1 N44 C45 -122.9(8) . .
N24 Fe1 N44 N34 22.9(6) 6 .
N24 Fe1 N44 N34 114.3(5) 4_455 .
N44 Fe1 N44 N34 -156.9(5) 2 .
N44 Fe1 N44 N34 -66.3(7) 3 .
Fe2 Fe1 N44 N34 32.2(3) . .
N33 N34 N44 N43 14.4(6) . .
C35 N34 N44 N43 130.4(6) . .
Fe2 N34 N44 N43 -95.7(5) . .
N33 N34 N44 C45 -161.1(6) . .
C35 N34 N44 C45 -45.1(6) . .
Fe2 N34 N44 C45 88.8(5) . .
N33 N34 N44 Fe1 39.9(7) . .
C35 N34 N44 Fe1 155.9(7) . .
Fe2 N34 N44 Fe1 -70.2(6) . .
N42 N41 C45 N44 -4.1(10) . .
N43 N44 C45 N41 3.8(9) . .
Fe1 N44 C45 N41 179.8(5) . .
N34 N44 C45 N41 7.0(6) . .
N13 N12 C11 C12 -105.3(6) . .
N11 N12 C11 C12 71.8(8) . .
N22 N12 C11 C12 -19.9(4) . .
N13 N12 C11 C13 -73.2(5) . .
N11 N12 C11 C13 103.9(6) . .
N22 N12 C11 C13 12.32(19) . .
N12 C11 C12 C13 68.2(7) . .
N23 N22 C13 C12 -99.5(8) . .
N21 N22 C13 C12 76.0(9) . .
N12 N22 C13 C12 55.5(7) . .
N23 N22 C13 C11 -104.4(10) . .
N21 N22 C13 C11 71.2(12) . .
N12 N22 C13 C11 50.6(7) . .
C11 C12 C13 N22 -175.0(5) . .
N12 C11 C13 N22 -110.2(10) . .
C12 C11 C13 N22 8.0(9) . .
N12 C11 C13 C12 -118.3(7) . .
N33 N32 C21 C22 101.6(8) . .
N31 N32 C21 C22 -72.2(9) . .
N42 N32 C21 C22 19.8(5) . .
N33 N32 C21 C23 71.5(6) . .
N31 N32 C21 C23 -102.3(6) . .
N42 N32 C21 C23 -10.3(2) . .
N32 C21 C22 C23 -66.0(10) . .
N41 N42 C23 C22 -75.2(10) . .
N43 N42 C23 C22 96.1(9) . .
N32 N42 C23 C22 -56.7(9) . .
N41 N42 C23 C21 -76.5(13) . .
N43 N42 C23 C21 94.8(12) . .
N32 N42 C23 C21 -58.0(10) . .
C21 C22 C23 N42 -178.7(8) . .
N32 C21 C23 N42 122.4(12) . .
C22 C21 C23 N42 2.1(13) . .
N32 C21 C23 C22 120.3(10) . .
C2 C1 O1 N32 66(3) . 3_665
C2 C1 O1 O22 -67(3) . .
C2 C1 O1 O21 -92(3) . .
O22 Cl2 O21 O1 134.8(10) 3_665 .
O22 Cl2 O21 O1 -105.2(10) 2_655 .
O22 Cl2 O21 O1 14.8(10) . .
C1 O1 O21 Cl2 28.7(18) . .
N32 O1 O21 Cl2 -132.7(3) 3_665 .
O22 O1 O21 Cl2 -8.8(6) . .
O21 Cl2 O22 O1 -15.9(11) . .
O22 Cl2 O22 O1 -141.5(11) 3_665 .
O22 Cl2 O22 O1 109.7(14) 2_655 .
C1 O1 O22 Cl2 -149.2(14) . .
N32 O1 O22 Cl2 73.5(12) 3_665 .
O21 O1 O22 Cl2 8.9(6) . .
O13 Cl1 O11 O1' 28(4) . .
O12 Cl1 O11 O1' 165(4) . .
O14 Cl1 O11 O1' -84(4) . .
C1' O1' O11 Cl1 70(12) . .
N12 C11 C12 C13 68.2(7) . .
C11 C12 C13 N22 -175.0(5) . .
N32 C21 C22 C23 -66.0(10) . .
C21 C22 C23 N42 -178.7(8) . .
N12 C11' C12' C13' -60(4) . .
C11' C12' C13' N22 -110(3) . .
N32 C21' C22' C23' 58(3) . .
C21' C22' C23' N42 121.6(18) . .
