#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/88/2208809.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208809
loop_
_publ_author_name
'Zibaseresht, Ramin'
'Robinson, Ward T.'
'Hartshorn, Richard M.'
_publ_section_title
;μ-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)]
 dihydrate
;
_journal_coeditor_code           BT2055
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1150
_journal_page_last               m1153
_journal_paper_doi               10.1107/S1600536806014437
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Fe2 Cl4 O (C18 H12 N6)2] , 2H2 O'
_chemical_formula_moiety         'C36 H24 Cl4 Fe2 N12 O , 2H2 O'
_chemical_formula_sum            'C36 H26 Cl4 Fe2 N12 O3'
_chemical_formula_weight         928.19
_chemical_name_systematic
;
μ-Oxo-bis[trans-dichloro(2,4,6-tri-2-pyridyl-1,3,5-triazine)iron(III)]
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.135(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8726(11)
_cell_length_b                   15.8656(16)
_cell_length_c                   22.747(2)
_cell_measurement_reflns_used    10768
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      26.285
_cell_measurement_theta_min      2.273
_cell_volume                     3918.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      84(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34106
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.6986484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0653P)²+4.758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                6159
_reflns_number_total             7995
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2055.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208809
_cod_database_fobs_code          2208809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Fe Fe 0.34669(4) 0.30169(3) 0.773476(18) 0.01932(12) Uani d . 1
N N1 0.2569(2) 0.31395(16) 0.85362(11) 0.0213(5) Uani d . 1
N N2 0.1008(2) 0.37606(16) 0.90719(11) 0.0223(5) Uani d . 1
N N3 0.2227(2) 0.26214(17) 0.94798(11) 0.0241(6) Uani d . 1
N N4 0.4318(2) 0.20933(16) 0.83545(11) 0.0213(5) Uani d . 1
N N5 0.2068(2) 0.39976(16) 0.76000(11) 0.0220(5) Uani d . 1
N N6 -0.0181(3) 0.3852(2) 1.01130(13) 0.0395(8) Uani d . 1
C C1 0.1651(3) 0.36917(19) 0.85934(13) 0.0201(6) Uani d . 1
C C2 0.1326(3) 0.3206(2) 0.94991(13) 0.0230(7) Uani d . 1
C C3 0.2825(3) 0.26183(19) 0.89899(13) 0.0208(6) Uani d . 1
C C4 0.3846(3) 0.20255(19) 0.88925(13) 0.0212(6) Uani d . 1
C C5 0.4262(3) 0.1448(2) 0.93107(13) 0.0257(7) Uani d . 1
H H5 0.3903 0.1418 0.9682 0.031 Uiso calc R 1
C C6 0.5216(3) 0.0913(2) 0.91763(14) 0.0290(7) Uani d . 1
H H6 0.5526 0.0509 0.9454 0.035 Uiso calc R 1
C C7 0.5709(3) 0.0980(2) 0.86293(14) 0.0288(7) Uani d . 1
H H7 0.6363 0.0620 0.8529 0.035 Uiso calc R 1
C C8 0.5243(3) 0.1577(2) 0.82255(14) 0.0255(7) Uani d . 1
H H8 0.5588 0.1620 0.7852 0.031 Uiso calc R 1
C C9 0.1390(3) 0.42117(19) 0.80607(13) 0.0209(6) Uani d . 1
C C10 0.0533(3) 0.4853(2) 0.80282(14) 0.0273(7) Uani d . 1
H H10 0.0067 0.4988 0.8357 0.033 Uiso calc R 1
C C11 0.0369(3) 0.5297(2) 0.75048(15) 0.0332(8) Uani d . 1
H H11 -0.0200 0.5752 0.7473 0.040 Uiso calc R 1
C C12 0.1042(3) 0.5072(2) 0.70287(15) 0.0342(8) Uani d . 1
H H12 0.0929 0.5363 0.6665 0.041 Uiso calc R 1
C C13 0.1879(3) 0.4419(2) 0.70909(14) 0.0269(7) Uani d . 1
H H13 0.2335 0.4262 0.6763 0.032 Uiso calc R 1
C C14 0.0629(3) 0.3222(2) 1.00481(13) 0.0264(7) Uani d . 1
C C15 0.0870(3) 0.2608(2) 1.04570(14) 0.0299(7) Uani d . 1
H H15 0.1448 0.2174 1.0389 0.036 Uiso calc R 1
C C16 0.0262(4) 0.2631(3) 1.09659(16) 0.0400(9) Uani d . 1
H H16 0.0416 0.2212 1.1259 0.048 Uiso calc R 1
C C17 -0.0575(3) 0.3264(3) 1.10539(15) 0.0369(9) Uani d . 1
H H17 -0.1007 0.3283 1.1406 0.044 Uiso calc R 1
C C18 -0.0778(3) 0.3866(3) 1.06261(16) 0.0399(9) Uani d . 1
H H18 -0.1351 0.4304 1.0688 0.048 Uiso calc R 1
Cl Cl1 0.18457(7) 0.20129(5) 0.74884(3) 0.02390(17) Uani d . 1
Cl Cl2 0.48121(8) 0.41148(6) 0.81084(4) 0.0338(2) Uani d . 1
Fe Fe' 0.50388(4) 0.28090(3) 0.642326(19) 0.02475(13) Uani d . 1
N N1' 0.5982(3) 0.26543(17) 0.56351(11) 0.0260(6) Uani d . 1
N N2' 0.6268(3) 0.19034(18) 0.47618(11) 0.0286(6) Uani d . 1
N N3' 0.7535(3) 0.31016(19) 0.50210(11) 0.0298(6) Uani d . 1
N N4' 0.6395(2) 0.38262(17) 0.64003(11) 0.0265(6) Uani d . 1
N N5' 0.4217(2) 0.17165(17) 0.59600(11) 0.0252(6) Uani d . 1
N N6' 0.8774(3) 0.2872(2) 0.40243(13) 0.0382(8) Uani d . 1
C C1' 0.5687(3) 0.2039(2) 0.52561(13) 0.0256(7) Uani d . 1
C C2' 0.7187(3) 0.2458(2) 0.46650(14) 0.0290(7) Uani d . 1
C C3' 0.6889(3) 0.3173(2) 0.55010(14) 0.0272(7) Uani d . 1
C C4' 0.7116(3) 0.3857(2) 0.59336(14) 0.0283(7) Uani d . 1
C C5' 0.7965(3) 0.4492(2) 0.58617(16) 0.0344(8) Uani d . 1
H H5' 0.8465 0.4495 0.5532 0.041 Uiso calc R 1
C C6' 0.8068(3) 0.5124(2) 0.62821(17) 0.0382(9) Uani d . 1
H H6' 0.8634 0.5574 0.6242 0.046 Uiso calc R 1
C C7' 0.7338(3) 0.5092(2) 0.67625(16) 0.0335(8) Uani d . 1
H H7' 0.7402 0.5515 0.7058 0.040 Uiso calc R 1
C C8' 0.6513(3) 0.4432(2) 0.68044(14) 0.0292(7) Uani d . 1
H H8' 0.6012 0.4412 0.7134 0.035 Uiso calc R 1
C C9' 0.4655(3) 0.1510(2) 0.54287(13) 0.0259(7) Uani d . 1
C C10' 0.4159(3) 0.0861(2) 0.50849(14) 0.0281(7) Uani d . 1
H H10' 0.4461 0.0745 0.4709 0.034 Uiso calc R 1
C C11' 0.3217(3) 0.0386(2) 0.52990(16) 0.0335(8) Uani d . 1
H H11' 0.2866 -0.0068 0.5075 0.040 Uiso calc R 1
C C12' 0.2793(3) 0.0582(2) 0.58457(16) 0.0345(8) Uani d . 1
H H12' 0.2155 0.0259 0.6004 0.041 Uiso calc R 1
C C13' 0.3311(3) 0.1257(2) 0.61596(15) 0.0291(7) Uani d . 1
H H13' 0.3004 0.1394 0.6531 0.035 Uiso calc R 1
C C14' 0.7826(3) 0.2351(2) 0.41099(14) 0.0323(8) Uani d . 1
C C15' 0.7408(4) 0.1764(3) 0.36953(16) 0.0430(10) Uani d . 1
H H15' 0.6750 0.1395 0.3774 0.052 Uiso calc R 1
C C16' 0.7969(4) 0.1726(3) 0.31636(17) 0.0495(11) Uani d . 1
H H16' 0.7686 0.1339 0.2868 0.059 Uiso calc R 1
C C17' 0.8933(4) 0.2250(3) 0.30700(16) 0.0439(10) Uani d . 1
H H17' 0.9333 0.2233 0.2709 0.053 Uiso calc R 1
C C18' 0.9319(4) 0.2808(3) 0.35099(16) 0.0417(10) Uani d . 1
H H18' 1.0002 0.3162 0.3445 0.050 Uiso calc R 1
Cl Cl1' 0.66678(8) 0.19573(5) 0.68666(4) 0.0317(2) Uani d . 1
Cl Cl2' 0.37070(8) 0.37540(5) 0.58502(3) 0.0314(2) Uani d . 1
O O 0.4214(2) 0.28893(14) 0.70697(9) 0.0266(5) Uani d . 1
O O1 0.3334(2) 0.52962(16) 0.89312(11) 0.0334(6) Uani d D 1
H H1A 0.332(4) 0.5763(18) 0.8721(16) 0.050 Uiso d D 1
H H1B 0.375(4) 0.495(2) 0.8719(16) 0.050 Uiso d D 1
O O2' 0.1079(8) 0.4520(10) 0.5617(4) 0.075(5) Uani d P 0.293(9)
O O2 -0.0181(8) 0.4297(5) 0.4538(3) 0.162(5) Uani d P 0.707(9)
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_publ_flag
O Fe N1 178.68(10) y
O Fe N5 108.07(10) y
N1 Fe N5 72.91(10) y
O Fe N4 105.97(10) y
N1 Fe N4 73.04(9) y
N5 Fe N4 145.94(10) y
O Fe Cl2 94.97(8) y
N1 Fe Cl2 85.95(7) y
N5 Fe Cl2 86.50(7) y
N4 Fe Cl2 91.70(7) y
O Fe Cl1 95.13(8) y
N1 Fe Cl1 84.01(7) y
N5 Fe Cl1 86.77(7) y
N4 Fe Cl1 89.17(7) y
Cl2 Fe Cl1 169.21(3) y
C3 N1 C1 117.0(3) ?
C3 N1 Fe 121.2(2) ?
C1 N1 Fe 121.6(2) ?
C1 N2 C2 114.4(3) ?
C3 N3 C2 114.9(3) ?
C8 N4 C4 118.3(3) ?
C8 N4 Fe 124.0(2) ?
C4 N4 Fe 117.6(2) ?
C13 N5 C9 118.5(3) ?
C13 N5 Fe 123.2(2) ?
C9 N5 Fe 118.2(2) ?
C14 N6 C18 116.7(3) ?
N2 C1 N1 124.1(3) ?
N2 C1 C9 122.6(3) ?
N1 C1 C9 113.3(3) ?
N2 C2 N3 125.8(3) ?
N2 C2 C14 118.1(3) ?
N3 C2 C14 116.1(3) ?
N3 C3 N1 123.8(3) ?
N3 C3 C4 122.4(3) ?
N1 C3 C4 113.8(3) ?
N4 C4 C5 123.3(3) ?
N4 C4 C3 114.1(3) ?
C5 C4 C3 122.6(3) ?
C4 C5 C6 118.4(3) ?
C4 C5 H5 120.8 ?
C6 C5 H5 120.8 ?
C7 C6 C5 118.8(3) ?
C7 C6 H6 120.6 ?
C5 C6 H6 120.6 ?
C6 C7 C8 119.9(3) ?
C6 C7 H7 120.0 ?
C8 C7 H7 120.0 ?
N4 C8 C7 121.3(3) ?
N4 C8 H8 119.3 ?
C7 C8 H8 119.3 ?
N5 C9 C10 122.5(3) ?
N5 C9 C1 113.9(3) ?
C10 C9 C1 123.6(3) ?
C9 C10 C11 118.4(3) ?
C9 C10 H10 120.8 ?
C11 C10 H10 120.8 ?
C12 C11 C10 119.4(3) ?
C12 C11 H11 120.3 ?
C10 C11 H11 120.3 ?
C13 C12 C11 119.1(3) ?
C13 C12 H12 120.5 ?
C11 C12 H12 120.5 ?
N5 C13 C12 122.0(3) ?
N5 C13 H13 119.0 ?
C12 C13 H13 119.0 ?
N6 C14 C15 124.0(3) ?
N6 C14 C2 118.0(3) ?
C15 C14 C2 118.0(3) ?
C14 C15 C16 118.4(3) ?
C14 C15 H15 120.8 ?
C16 C15 H15 120.8 ?
C15 C16 C17 119.9(4) ?
C15 C16 H16 120.1 ?
C17 C16 H16 120.1 ?
C18 C17 C16 119.1(3) ?
C18 C17 H17 120.5 ?
C16 C17 H17 120.5 ?
N6 C18 C17 121.9(4) ?
N6 C18 H18 119.0 ?
C17 C18 H18 119.0 ?
O Fe' N1' 177.07(11) y
O Fe' N4' 109.86(10) y
N1' Fe' N4' 73.06(10) y
O Fe' N5' 104.16(10) y
N1' Fe' N5' 72.92(10) y
N4' Fe' N5' 145.95(10) y
O Fe' Cl1' 95.01(8) y
N1' Fe' Cl1' 84.88(8) y
N4' Fe' Cl1' 86.72(8) y
N5' Fe' Cl1' 91.64(8) y
O Fe' Cl2' 95.02(8) y
N1' Fe' Cl2' 85.36(8) y
N4' Fe' Cl2' 85.08(8) y
N5' Fe' Cl2' 90.86(8) y
Cl1' Fe' Cl2' 168.74(4) y
C1' N1' C3' 117.4(3) ?
C1' N1' Fe' 121.4(2) ?
C3' N1' Fe' 121.2(2) ?
C1' N2' C2' 114.7(3) ?
C3' N3' C2' 114.4(3) ?
C8' N4' C4' 118.5(3) ?
C8' N4' Fe' 123.8(2) ?
C4' N4' Fe' 117.7(2) ?
C13' N5' C9' 118.3(3) ?
C13' N5' Fe' 124.1(2) ?
C9' N5' Fe' 117.6(2) ?
C18' N6' C14' 117.2(3) ?
N1' C1' N2' 123.7(3) ?
N1' C1' C9' 113.9(3) ?
N2' C1' C9' 122.4(3) ?
N3' C2' N2' 125.4(3) ?
N3' C2' C14' 118.1(3) ?
N2' C2' C14' 116.5(3) ?
N1' C3' N3' 124.4(3) ?
N1' C3' C4' 113.6(3) ?
N3' C3' C4' 122.0(3) ?
N4' C4' C5' 122.5(3) ?
N4' C4' C3' 114.4(3) ?
C5' C4' C3' 123.1(3) ?
C4' C5' C6' 118.4(3) ?
C4' C5' H5' 120.8 ?
C6' C5' H5' 120.8 ?
C5' C6' C7' 119.2(3) ?
C5' C6' H6' 120.4 ?
C7' C6' H6' 120.4 ?
C8' C7' C6' 118.9(3) ?
C8' C7' H7' 120.5 ?
C6' C7' H7' 120.5 ?
N4' C8' C7' 122.4(3) ?
N4' C8' H8' 118.8 ?
C7' C8' H8' 118.8 ?
N5' C9' C10' 122.4(3) ?
N5' C9' C1' 114.1(3) ?
C10' C9' C1' 123.5(3) ?
C11' C10' C9' 118.7(3) ?
C11' C10' H10' 120.7 ?
C9' C10' H10' 120.7 ?
C10' C11' C12' 118.9(3) ?
C10' C11' H11' 120.6 ?
C12' C11' H11' 120.6 ?
C11' C12' C13' 119.3(3) ?
C11' C12' H12' 120.3 ?
C13' C12' H12' 120.3 ?
N5' C13' C12' 122.4(3) ?
N5' C13' H13' 118.8 ?
C12' C13' H13' 118.8 ?
N6' C14' C15' 122.7(3) ?
N6' C14' C2' 116.8(3) ?
C15' C14' C2' 120.4(3) ?
C14' C15' C16' 118.8(4) ?
C14' C15' H15' 120.6 ?
C16' C15' H15' 120.6 ?
C17' C16' C15' 119.2(4) ?
C17' C16' H16' 120.4 ?
C15' C16' H16' 120.4 ?
C16' C17' C18' 118.8(3) ?
C16' C17' H17' 120.6 ?
C18' C17' H17' 120.6 ?
N6' C18' C17' 123.3(4) ?
N6' C18' H18' 118.4 ?
C17' C18' H18' 118.4 ?
Fe O Fe' 176.13(14) y
H1A O1 H1B 103(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe O 1.767(2) y
Fe N1 2.124(2) y
Fe N5 2.186(3) y
Fe N4 2.202(3) y
Fe Cl2 2.3999(9) y
Fe Cl1 2.4187(9) y
N1 C3 1.340(4) ?
N1 C1 1.340(4) ?
N2 C1 1.330(4) ?
N2 C2 1.342(4) ?
N3 C3 1.321(4) ?
N3 C2 1.351(4) ?
N4 C8 1.341(4) ?
N4 C4 1.357(4) ?
N5 C13 1.343(4) ?
N5 C9 1.357(4) ?
N6 C14 1.345(5) ?
N6 C18 1.367(4) ?
C1 C9 1.480(4) ?
C2 C14 1.496(4) ?
C3 C4 1.480(4) ?
C4 C5 1.378(4) ?
C5 C6 1.388(5) ?
C5 H5 0.9500 ?
C6 C7 1.385(5) ?
C6 H6 0.9500 ?
C7 C8 1.396(5) ?
C7 H7 0.9500 ?
C8 H8 0.9500 ?
C9 C10 1.379(4) ?
C10 C11 1.387(5) ?
C10 H10 0.9500 ?
C11 C12 1.387(5) ?
C11 H11 0.9500 ?
C12 C13 1.382(5) ?
C12 H12 0.9500 ?
C13 H13 0.9500 ?
C14 C15 1.363(5) ?
C15 C16 1.365(5) ?
C15 H15 0.9500 ?
C16 C17 1.377(6) ?
C16 H16 0.9500 ?
C17 C18 1.373(5) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
Fe' O 1.769(2) y
Fe' N1' 2.127(3) y
Fe' N4' 2.188(3) y
Fe' N5' 2.193(3) y
Fe' Cl1' 2.4051(10) y
Fe' Cl2' 2.4162(10) y
N1' C1' 1.330(4) ?
N1' C3' 1.332(4) ?
N2' C1' 1.337(4) ?
N2' C2' 1.358(5) ?
N3' C3' 1.335(4) ?
N3' C2' 1.345(5) ?
N4' C8' 1.332(4) ?
N4' C4' 1.355(4) ?
N5' C13' 1.326(4) ?
N5' C9' 1.362(4) ?
N6' C18' 1.344(4) ?
N6' C14' 1.345(5) ?
C1' C9' 1.472(5) ?
C2' C14' 1.484(4) ?
C3' C4' 1.477(5) ?
C4' C5' 1.382(5) ?
C5' C6' 1.386(5) ?
C5' H5' 0.9500 ?
C6' C7' 1.387(5) ?
C6' H6' 0.9500 ?
C7' C8' 1.385(5) ?
C7' H7' 0.9500 ?
C8' H8' 0.9500 ?
C9' C10' 1.385(4) ?
C10' C11' 1.382(5) ?
C10' H10' 0.9500 ?
C11' C12' 1.385(5) ?
C11' H11' 0.9500 ?
C12' C13' 1.388(5) ?
C12' H12' 0.9500 ?
C13' H13' 0.9500 ?
C14' C15' 1.383(5) ?
C15' C16' 1.385(5) ?
C15' H15' 0.9500 ?
C16' C17' 1.364(6) ?
C16' H16' 0.9500 ?
C17' C18' 1.383(6) ?
C17' H17' 0.9500 ?
C18' H18' 0.9500 ?
O1 H1A 0.881(19) ?
O1 H1B 0.869(19) ?
O2' O2 2.768(12) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1B Cl2 . 0.869(19) 2.283(19) 3.151(3) 176(4)
O1 H1A Cl1' 2_656 0.881(19) 2.319(19) 3.200(3) 177(4)
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
N5 Fe N1 C3 174.7(3)
N4 Fe N1 C3 -4.7(2)
Cl2 Fe N1 C3 -97.7(2)
Cl1 Fe N1 C3 86.3(2)
N5 Fe N1 C1 0.5(2)
N4 Fe N1 C1 -179.0(2)
Cl2 Fe N1 C1 88.0(2)
Cl1 Fe N1 C1 -88.0(2)
O Fe N4 C8 1.9(3)
N1 Fe N4 C8 -179.0(3)
N5 Fe N4 C8 180.0(2)
Cl2 Fe N4 C8 -93.7(2)
Cl1 Fe N4 C8 97.0(2)
O Fe N4 C4 -175.8(2)
N1 Fe N4 C4 3.3(2)
N5 Fe N4 C4 2.3(3)
Cl2 Fe N4 C4 88.6(2)
Cl1 Fe N4 C4 -80.7(2)
O Fe N5 C13 -1.4(3)
N1 Fe N5 C13 179.5(3)
N4 Fe N5 C13 -179.5(2)
Cl2 Fe N5 C13 92.7(2)
Cl1 Fe N5 C13 -95.7(2)
O Fe N5 C9 -178.9(2)
N1 Fe N5 C9 2.1(2)
N4 Fe N5 C9 3.1(3)
Cl2 Fe N5 C9 -84.8(2)
Cl1 Fe N5 C9 86.8(2)
C2 N2 C1 N1 -2.0(4)
C2 N2 C1 C9 176.3(3)
C3 N1 C1 N2 1.4(4)
Fe N1 C1 N2 175.8(2)
C3 N1 C1 C9 -177.1(3)
Fe N1 C1 C9 -2.6(3)
C1 N2 C2 N3 1.3(4)
C1 N2 C2 C14 -178.5(3)
C3 N3 C2 N2 0.1(5)
C3 N3 C2 C14 179.8(3)
C2 N3 C3 N1 -0.8(4)
C2 N3 C3 C4 179.6(3)
C1 N1 C3 N3 0.2(4)
Fe N1 C3 N3 -174.3(2)
C1 N1 C3 C4 179.8(2)
Fe N1 C3 C4 5.3(3)
C8 N4 C4 C5 -0.6(4)
Fe N4 C4 C5 177.2(2)
C8 N4 C4 C3 -179.6(3)
Fe N4 C4 C3 -1.8(3)
N3 C3 C4 N4 177.6(3)
N1 C3 C4 N4 -2.0(4)
N3 C3 C4 C5 -1.5(5)
N1 C3 C4 C5 178.9(3)
N4 C4 C5 C6 0.4(5)
C3 C4 C5 C6 179.4(3)
C4 C5 C6 C7 -0.1(5)
C5 C6 C7 C8 0.0(5)
C4 N4 C8 C7 0.5(5)
Fe N4 C8 C7 -177.2(2)
C6 C7 C8 N4 -0.1(5)
C13 N5 C9 C10 -1.2(5)
Fe N5 C9 C10 176.4(2)
C13 N5 C9 C1 178.4(3)
Fe N5 C9 C1 -4.0(3)
N2 C1 C9 N5 -174.3(3)
N1 C1 C9 N5 4.2(4)
N2 C1 C9 C10 5.3(5)
N1 C1 C9 C10 -176.2(3)
N5 C9 C10 C11 -0.4(5)
C1 C9 C10 C11 -180.0(3)
C9 C10 C11 C12 1.6(5)
C10 C11 C12 C13 -1.2(5)
C9 N5 C13 C12 1.6(5)
Fe N5 C13 C12 -175.9(3)
C11 C12 C13 N5 -0.5(5)
C18 N6 C14 C15 0.5(5)
C18 N6 C14 C2 -178.2(3)
N2 C2 C14 N6 -7.4(4)
N3 C2 C14 N6 172.8(3)
N2 C2 C14 C15 173.8(3)
N3 C2 C14 C15 -6.0(4)
N6 C14 C15 C16 -0.4(5)
C2 C14 C15 C16 178.3(3)
C14 C15 C16 C17 0.3(6)
C15 C16 C17 C18 -0.4(6)
C14 N6 C18 C17 -0.6(6)
C16 C17 C18 N6 0.5(6)
N4' Fe' N1' C1' -178.4(3)
N5' Fe' N1' C1' 0.2(2)
Cl1' Fe' N1' C1' 93.5(2)
Cl2' Fe' N1' C1' -92.2(2)
N4' Fe' N1' C3' 1.4(2)
N5' Fe' N1' C3' 179.9(3)
Cl1' Fe' N1' C3' -86.8(2)
Cl2' Fe' N1' C3' 87.6(2)
O Fe' N4' C8' -3.3(3)
N1' Fe' N4' C8' 176.9(3)
N5' Fe' N4' C8' 174.5(2)
Cl1' Fe' N4' C8' -97.4(3)
Cl2' Fe' N4' C8' 90.3(3)
O Fe' N4' C4' 179.7(2)
N1' Fe' N4' C4' -0.1(2)
N5' Fe' N4' C4' -2.5(3)
Cl1' Fe' N4' C4' 85.5(2)
Cl2' Fe' N4' C4' -86.8(2)
O Fe' N5' C13' -0.4(3)
N1' Fe' N5' C13' 179.4(3)
N4' Fe' N5' C13' -178.2(2)
Cl1' Fe' N5' C13' 95.2(3)
Cl2' Fe' N5' C13' -95.8(3)
O Fe' N5' C9' 178.4(2)
N1' Fe' N5' C9' -1.9(2)
N4' Fe' N5' C9' 0.5(3)
Cl1' Fe' N5' C9' -86.1(2)
Cl2' Fe' N5' C9' 83.0(2)
C3' N1' C1' N2' 1.7(5)
Fe' N1' C1' N2' -178.5(2)
C3' N1' C1' C9' -178.4(3)
Fe' N1' C1' C9' 1.4(4)
C2' N2' C1' N1' -1.1(5)
C2' N2' C1' C9' 179.0(3)
C3' N3' C2' N2' -0.3(5)
C3' N3' C2' C14' 177.8(3)
C1' N2' C2' N3' 0.4(5)
C1' N2' C2' C14' -177.8(3)
C1' N1' C3' N3' -1.7(5)
Fe' N1' C3' N3' 178.6(2)
C1' N1' C3' C4' 177.5(3)
Fe' N1' C3' C4' -2.2(4)
C2' N3' C3' N1' 0.9(5)
C2' N3' C3' C4' -178.2(3)
C8' N4' C4' C5' -0.1(5)
Fe' N4' C4' C5' 177.1(3)
C8' N4' C4' C3' -178.1(3)
Fe' N4' C4' C3' -0.9(4)
N1' C3' C4' N4' 2.0(4)
N3' C3' C4' N4' -178.8(3)
N1' C3' C4' C5' -176.1(3)
N3' C3' C4' C5' 3.1(5)
N4' C4' C5' C6' -0.6(5)
C3' C4' C5' C6' 177.3(3)
C4' C5' C6' C7' 1.1(5)
C5' C6' C7' C8' -0.8(5)
C4' N4' C8' C7' 0.4(5)
Fe' N4' C8' C7' -176.7(3)
C6' C7' C8' N4' 0.1(5)
C13' N5' C9' C10' 2.3(5)
Fe' N5' C9' C10' -176.5(2)
C13' N5' C9' C1' -178.0(3)
Fe' N5' C9' C1' 3.2(3)
N1' C1' C9' N5' -3.0(4)
N2' C1' C9' N5' 176.9(3)
N1' C1' C9' C10' 176.8(3)
N2' C1' C9' C10' -3.3(5)
N5' C9' C10' C11' -2.4(5)
C1' C9' C10' C11' 177.8(3)
C9' C10' C11' C12' 0.7(5)
C10' C11' C12' C13' 1.0(5)
C9' N5' C13' C12' -0.4(5)
Fe' N5' C13' C12' 178.3(3)
C11' C12' C13' N5' -1.2(5)
C18' N6' C14' C15' 0.1(5)
C18' N6' C14' C2' -176.8(3)
N3' C2' C14' N6' 4.8(4)
N2' C2' C14' N6' -177.0(3)
N3' C2' C14' C15' -172.2(3)
N2' C2' C14' C15' 6.0(5)
N6' C14' C15' C16' -1.7(6)
C2' C14' C15' C16' 175.2(3)
C14' C15' C16' C17' 1.6(6)
C15' C16' C17' C18' -0.2(6)
C14' N6' C18' C17' 1.4(5)
C16' C17' C18' N6' -1.4(6)
