#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/34/2213420.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_2213420
loop_
_publ_author_name
'Mizuguchi, Jin'
'Sato, Yohei'
'Uta, Kazuya'
_publ_section_title
Poly[bis(acetone)bis[μ-4-[(5-chloro-2-oxidophenyl)diazenyl]-3-oxido-N-phenylnaphthalene-2-carboxamidato]sodium(I)ferrate(III)]
_journal_coeditor_code           IS2155
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1377
_journal_page_last               m1378
_journal_paper_doi               10.1107/S1600536807017369
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe Na (C23 H14 Cl N3 O3)2 (C3 H6 O)2]'
_chemical_formula_moiety         'C52 H40 Cl2 Fe N6 Na O8'
_chemical_formula_sum            'C52 H40 Cl2 Fe N6 Na O8'
_chemical_formula_weight         1026.64
_chemical_name_systematic
;
Poly[bis(acetone)bis[μ-4-[(5-chloro-2-oxidophenyl)diazenyl]-3-oxido-N-
phenylnaphthalene-2-carboxamidato]sodium(I)ferrate(III)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.8719(10)
_cell_angle_beta                 105.3882(10)
_cell_angle_gamma                109.0641(8)
_cell_formula_units_Z            2
_cell_length_a                   13.8165(4)
_cell_length_b                   13.8623(4)
_cell_length_c                   14.1524(5)
_cell_measurement_reflns_used    21230
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.1
_cell_volume                     2382.21(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC & Rigaku, 2006)
;
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29200
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13791
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0899P)²+0.6174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                9943
_reflns_number_total             13791
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            is2155.cif
_cod_data_source_block           I
_cod_database_code               2213420
_cod_database_fobs_code          2213420
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,-y,-z
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 Fe1 0.31606(2) 0.16230(2) 0.47513(2) 0.01612(8) Uani d . 1.00
Cl Cl1 0.38547(5) -0.07025(5) 0.04068(4) 0.03048(14) Uani d . 1.00
Cl Cl2 0.19145(5) 0.04986(5) 0.89961(5) 0.02991(14) Uani d . 1.00
Na Na1 0.13517(8) 0.58239(7) 0.51452(7) 0.0225(2) Uani d . 1.00
O O1 0.44066(13) 0.30060(12) 0.51878(12) 0.0196(3) Uani d . 1.00
O O2 0.22198(13) 0.24151(13) 0.44431(12) 0.0202(3) Uani d . 1.00
O O3 0.40711(13) 0.08387(13) 0.45764(12) 0.0210(3) Uani d . 1.00
O O4 0.19287(13) 0.04703(13) 0.48461(12) 0.0227(3) Uani d . 1.00
O O5 0.02589(13) 0.40350(12) 0.47922(12) 0.0201(3) Uani d . 1.00
O O6 0.72706(13) 0.48182(13) 0.48145(13) 0.0243(3) Uani d . 1.00
O O7 0.23557(17) 0.68164(16) 0.67806(15) 0.0382(4) Uani d . 1.00
O O8 0.14432(15) 0.67557(15) 0.39620(16) 0.0333(4) Uani d . 1.00
N N1 0.20889(15) 0.14164(15) 0.24167(14) 0.0179(3) Uani d . 1.00
N N2 0.45392(15) 0.23816(15) 0.70695(14) 0.0187(3) Uani d . 1.00
N N3 0.10993(16) 0.30301(15) 0.55036(15) 0.0200(3) Uani d . 1.00
N N4 0.54202(16) 0.42610(16) 0.42128(15) 0.0230(4) Uani d . 1.00
N N5 0.27647(15) 0.12597(14) 0.31353(14) 0.0170(3) Uani d . 1.00
N N7 0.36381(15) 0.18355(14) 0.63488(14) 0.0176(3) Uani d . 1.00
C C1 0.53196(18) 0.33593(17) 0.59485(17) 0.0176(4) Uani d . 1.00
C C2 0.53897(18) 0.30636(17) 0.68714(17) 0.0185(4) Uani d . 1.00
C C3 0.63941(18) 0.35065(18) 0.77251(17) 0.0206(4) Uani d . 1.00
C C4 0.64824(19) 0.32463(19) 0.86600(18) 0.0227(4) Uani d . 1.00
C C5 0.7462(2) 0.3664(2) 0.94388(19) 0.0276(5) Uani d . 1.00
C C6 0.8399(2) 0.4360(2) 0.93258(19) 0.0291(5) Uani d . 1.00
C C7 0.8337(2) 0.4644(2) 0.8437(2) 0.0277(5) Uani d . 1.00
C C8 0.73351(19) 0.42249(19) 0.76142(18) 0.0229(4) Uani d . 1.00
C C9 0.72539(19) 0.44944(19) 0.66820(18) 0.0215(4) Uani d . 1.00
C C10 0.63053(18) 0.40934(18) 0.58666(18) 0.0200(4) Uani d . 1.00
C C11 0.63754(19) 0.44278(18) 0.49172(18) 0.0202(4) Uani d . 1.00
C C12 0.5242(2) 0.44629(19) 0.32462(18) 0.0224(4) Uani d . 1.00
C C13 0.6035(2) 0.5190(2) 0.2988(2) 0.0259(4) Uani d . 1.00
C C14 0.5776(2) 0.5339(2) 0.2018(2) 0.0315(5) Uani d . 1.00
C C15 0.4748(2) 0.4791(2) 0.1311(2) 0.0345(6) Uani d . 1.00
C C16 0.3955(2) 0.4077(2) 0.1567(2) 0.0339(5) Uani d . 1.00
C C17 0.4192(2) 0.3912(2) 0.2527(2) 0.0280(5) Uani d . 1.00
C C18 0.15271(18) 0.24337(17) 0.36269(17) 0.0182(4) Uani d . 1.00
C C19 0.14686(18) 0.19647(17) 0.26329(16) 0.0177(4) Uani d . 1.00
C C20 0.06999(17) 0.20183(17) 0.17447(17) 0.0185(4) Uani d . 1.00
C C21 0.0596(2) 0.1544(2) 0.07434(17) 0.0238(4) Uani d . 1.00
C C22 -0.0169(2) 0.1596(2) -0.00840(18) 0.0263(5) Uani d . 1.00
C C23 -0.0858(2) 0.2119(2) 0.00479(19) 0.0280(5) Uani d . 1.00
C C24 -0.07693(19) 0.2589(2) 0.10065(18) 0.0238(4) Uani d . 1.00
C C25 0.00035(19) 0.25475(18) 0.18712(17) 0.0201(4) Uani d . 1.00
C C26 0.00764(18) 0.30062(17) 0.28715(17) 0.0191(4) Uani d . 1.00
C C27 0.07859(18) 0.29493(17) 0.37230(16) 0.0172(4) Uani d . 1.00
C C28 0.07078(17) 0.33964(17) 0.47220(17) 0.0177(4) Uani d . 1.00
C C29 0.11155(19) 0.32857(19) 0.65212(17) 0.0212(4) Uani d . 1.00
C C30 0.1169(2) 0.4258(2) 0.70109(19) 0.0285(5) Uani d . 1.00
C C31 0.1244(2) 0.4459(2) 0.80263(19) 0.0327(5) Uani d . 1.00
C C32 0.1279(2) 0.3701(2) 0.8558(2) 0.0325(5) Uani d . 1.00
C C33 0.1233(2) 0.2736(2) 0.8072(2) 0.0340(6) Uani d . 1.00
C C34 0.1134(2) 0.2520(2) 0.70495(19) 0.0281(5) Uani d . 1.00
C C35 0.19117(19) 0.04498(18) 0.57723(17) 0.0208(4) Uani d . 1.00
C C36 0.1017(2) -0.02391(19) 0.59606(19) 0.0235(4) Uani d . 1.00
C C37 0.1024(2) -0.02095(19) 0.69418(19) 0.0254(4) Uani d . 1.00
C C38 0.1935(2) 0.04924(19) 0.77662(18) 0.0221(4) Uani d . 1.00
C C39 0.28331(19) 0.11807(18) 0.76252(17) 0.0206(4) Uani d . 1.00
C C40 0.28146(18) 0.11585(17) 0.66251(17) 0.0191(4) Uani d . 1.00
C C41 0.40286(18) 0.04753(18) 0.36382(16) 0.0185(4) Uani d . 1.00
C C42 0.33457(18) 0.06816(17) 0.28179(16) 0.0177(4) Uani d . 1.00
C C43 0.32719(19) 0.03125(18) 0.18136(17) 0.0210(4) Uani d . 1.00
C C44 0.38792(19) -0.02652(19) 0.16375(17) 0.0218(4) Uani d . 1.00
C C45 0.45506(19) -0.04928(18) 0.24313(18) 0.0210(4) Uani d . 1.00
C C46 0.46185(18) -0.01315(18) 0.34240(17) 0.0205(4) Uani d . 1.00
C C47 0.3919(3) 0.7379(2) 0.8251(2) 0.0517(9) Uani d . 1.00
C C48 0.3028(2) 0.7536(2) 0.75075(19) 0.0278(5) Uani d . 1.00
C C49 0.2974(2) 0.8606(2) 0.7686(2) 0.0349(6) Uani d . 1.00
C C50 0.3021(2) 0.8333(2) 0.4768(2) 0.0341(6) Uani d . 1.00
C C51 0.2019(2) 0.7614(2) 0.3904(2) 0.0274(5) Uani d . 1.00
C C52 0.1753(2) 0.7969(2) 0.2955(2) 0.0398(6) Uani d . 1.00
H H3N 0.1386 0.2567 0.5366 0.024 Uiso c R 1.00
H H4 0.5858 0.2778 0.8752 0.027 Uiso c R 1.00
H H4N 0.4835 0.3993 0.4376 0.028 Uiso c R 1.00
H H5 0.7508 0.3479 1.0064 0.033 Uiso c R 1.00
H H6 0.9074 0.4634 0.9868 0.035 Uiso c R 1.00
H H7 0.8969 0.5126 0.8368 0.033 Uiso c R 1.00
H H9 0.7887 0.4977 0.6616 0.026 Uiso c R 1.00
H H13 0.6743 0.5577 0.3470 0.031 Uiso c R 1.00
H H14 0.6317 0.5827 0.1839 0.038 Uiso c R 1.00
H H15 0.4584 0.4902 0.0651 0.041 Uiso c R 1.00
H H16 0.3247 0.3699 0.1081 0.041 Uiso c R 1.00
H H17 0.3644 0.3427 0.2700 0.034 Uiso c R 1.00
H H20 -0.0229 0.1273 -0.0751 0.032 Uiso c R 1.00
H H21 0.1056 0.1187 0.0639 0.029 Uiso c R 1.00
H H23 -0.1384 0.2146 -0.0526 0.034 Uiso c R 1.00
H H24 -0.1231 0.2949 0.1095 0.029 Uiso c R 1.00
H H26 -0.0387 0.3367 0.2952 0.023 Uiso c R 1.00
H H30 0.1154 0.4783 0.6655 0.034 Uiso c R 1.00
H H31 0.1272 0.5122 0.8360 0.039 Uiso c R 1.00
H H32 0.1335 0.3847 0.9253 0.039 Uiso c R 1.00
H H33 0.1268 0.2220 0.8436 0.041 Uiso c R 1.00
H H34 0.1079 0.1847 0.6711 0.034 Uiso c R 1.00
H H36 0.0404 -0.0729 0.5406 0.028 Uiso c R 1.00
H H37 0.0410 -0.0666 0.7058 0.030 Uiso c R 1.00
H H39 0.3446 0.1656 0.8189 0.025 Uiso c R 1.00
H H43 0.2816 0.0456 0.1269 0.025 Uiso c R 1.00
H H45 0.4959 -0.0895 0.2287 0.025 Uiso c R 1.00
H H46 0.5065 -0.0295 0.3960 0.025 Uiso c R 1.00
H H47a 0.3674 0.7153 0.8800 0.062 Uiso c R 1.00
H H47b 0.4559 0.8045 0.8536 0.062 Uiso c R 1.00
H H47c 0.4109 0.6834 0.7906 0.062 Uiso c R 1.00
H H49a 0.3399 0.9037 0.7337 0.042 Uiso c R 1.00
H H49b 0.3273 0.8952 0.8416 0.042 Uiso c R 1.00
H H49c 0.2215 0.8532 0.7421 0.042 Uiso c R 1.00
H H50a 0.3556 0.8755 0.4503 0.041 Uiso c R 1.00
H H50b 0.3330 0.7910 0.5153 0.041 Uiso c R 1.00
H H50c 0.2836 0.8805 0.5215 0.041 Uiso c R 1.00
H H52a 0.2109 0.7733 0.2505 0.048 Uiso c R 1.00
H H52b 0.2012 0.8742 0.3130 0.048 Uiso c R 1.00
H H53c 0.0963 0.7662 0.2607 0.048 Uiso c R 1.00
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Fe Fe 0.346 0.844
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.036 0.025
;
International Tables for Crystallography
(1992, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O2 . . 86.60(7) yes
O1 Fe1 O3 . . 92.44(7) yes
O1 Fe1 O4 . . 157.75(7) yes
O1 Fe1 N5 . . 101.35(6) yes
O1 Fe1 N7 . . 80.70(6) yes
O2 Fe1 O3 . . 160.13(7) yes
O2 Fe1 O4 . . 89.25(7) yes
O2 Fe1 N5 . . 81.27(7) yes
O2 Fe1 N7 . . 105.83(8) yes
O3 Fe1 O4 . . 98.69(7) yes
O3 Fe1 N5 . . 79.47(7) yes
O3 Fe1 N7 . . 93.57(8) yes
O4 Fe1 N5 . . 99.60(6) yes
O4 Fe1 N7 . . 79.44(6) yes
N5 Fe1 N7 . . 172.78(8) yes
O5 Na1 O5 . 2_566 80.28(6) yes
O5 Na1 O6 . 2_666 83.32(7) yes
O5 Na1 O7 . . 121.07(8) no
O5 Na1 O8 . . 124.62(6) no
O5 Na1 O6 2_566 2_666 162.26(7) yes
O5 Na1 O7 2_566 . 94.92(8) no
O5 Na1 O8 2_566 . 92.23(8) no
O6 Na1 O7 2_666 . 87.74(8) no
O6 Na1 O8 2_666 . 102.69(8) no
O7 Na1 O8 . . 114.20(7) no
Fe1 O1 C1 . . 129.50(16) no
Fe1 O2 C18 . . 135.37(16) no
Fe1 O3 C41 . . 117.35(16) no
Fe1 O4 C35 . . 116.21(11) no
Na1 O5 Na1 . 2_566 99.72(8) no
Na1 O5 C28 . . 116.87(13) no
Na1 O5 C28 2_566 . 143.08(14) no
Na1 O6 C11 2_666 . 131.51(18) no
Na1 O7 C48 . . 161.6(2) no
Na1 O8 C51 . . 138.02(17) no
N5 N1 C19 . . 120.6(2) no
N7 N2 C2 . . 119.9(2) no
C28 N3 C29 . . 129.1(2) no
C28 N3 H3N . . 115.5 no
C29 N3 H3N . . 115.5 no
C11 N4 C12 . . 128.1(2) no
C11 N4 H4N . . 115.9 no
C12 N4 H4N . . 115.9 no
Fe1 N5 N1 . . 133.58(18) no
Fe1 N5 C42 . . 111.06(14) no
N1 N5 C42 . . 115.27(19) no
Fe1 N7 N2 . . 132.41(17) no
Fe1 N7 C40 . . 111.44(11) no
N2 N7 C40 . . 115.84(19) no
O1 C1 C2 . . 122.2(2) no
O1 C1 C10 . . 119.8(2) no
C2 C1 C10 . . 117.99(18) no
N2 C2 C1 . . 125.19(18) no
N2 C2 C3 . . 113.3(2) no
C1 C2 C3 . . 121.4(2) no
C2 C3 C4 . . 122.7(2) no
C2 C3 C8 . . 118.7(2) no
C4 C3 C8 . . 118.60(18) no
C3 C4 C5 . . 120.6(2) no
C3 C4 H4 . . 119.7 no
C5 C4 H4 . . 119.7 no
C4 C5 C6 . . 121.0(2) no
C4 C5 H5 . . 119.5 no
C6 C5 H5 . . 119.5 no
C5 C6 C7 . . 119.9(2) no
C5 C6 H6 . . 120.0 no
C7 C6 H6 . . 120.0 no
C6 C7 C8 . . 120.5(2) no
C6 C7 H7 . . 119.7 no
C8 C7 H7 . . 119.7 no
C3 C8 C7 . . 119.4(2) no
C3 C8 C9 . . 119.03(19) no
C7 C8 C9 . . 121.6(2) no
C8 C9 C10 . . 123.2(2) no
C8 C9 H9 . . 118.4 no
C10 C9 H9 . . 118.4 no
C1 C10 C9 . . 119.6(2) no
C1 C10 C11 . . 124.15(18) no
C9 C10 C11 . . 116.2(2) no
O6 C11 N4 . . 124.0(2) no
O6 C11 C10 . . 120.0(2) no
N4 C11 C10 . . 116.0(2) no
N4 C12 C13 . . 123.72(19) no
N4 C12 C17 . . 116.9(2) no
C13 C12 C17 . . 119.4(2) no
C12 C13 C14 . . 119.4(2) no
C12 C13 H13 . . 120.3 no
C14 C13 H13 . . 120.3 no
C13 C14 C15 . . 121.1(2) no
C13 C14 H14 . . 119.5 no
C15 C14 H14 . . 119.5 no
C14 C15 C16 . . 119.8(2) no
C14 C15 H15 . . 120.1 no
C16 C15 H15 . . 120.1 no
C15 C16 C17 . . 120.3(2) no
C15 C16 H16 . . 119.9 no
C17 C16 H16 . . 119.9 no
C12 C17 C16 . . 120.1(2) no
C12 C17 H17 . . 120.0 no
C16 C17 H17 . . 120.0 no
O2 C18 C19 . . 122.3(2) no
O2 C18 C27 . . 119.3(2) no
C19 C18 C27 . . 118.4(2) no
N1 C19 C18 . . 125.3(2) no
N1 C19 C20 . . 114.0(2) no
C18 C19 C20 . . 120.6(2) no
C19 C20 C21 . . 122.6(2) no
C19 C20 C25 . . 119.2(2) no
C21 C20 C25 . . 118.2(2) no
C20 C21 C22 . . 120.5(2) no
C20 C21 H21 . . 119.7 no
C22 C21 H21 . . 119.8 no
C21 C22 C23 . . 121.0(2) no
C21 C22 H20 . . 119.5 no
C23 C22 H20 . . 119.5 no
C22 C23 C24 . . 119.6(2) no
C22 C23 H23 . . 120.2 no
C24 C23 H23 . . 120.2 no
C23 C24 C25 . . 120.9(2) no
C23 C24 H24 . . 119.6 no
C25 C24 H24 . . 119.6 no
C20 C25 C24 . . 119.8(2) no
C20 C25 C26 . . 119.0(2) no
C24 C25 C26 . . 121.1(2) no
C25 C26 C27 . . 122.7(2) no
C25 C26 H26 . . 118.6 no
C27 C26 H26 . . 118.6 no
C18 C27 C26 . . 120.0(2) no
C18 C27 C28 . . 123.4(2) no
C26 C27 C28 . . 116.5(2) no
O5 C28 N3 . . 123.0(2) no
O5 C28 C27 . . 120.5(2) no
N3 C28 C27 . . 116.4(2) no
N3 C29 C30 . . 123.6(2) no
N3 C29 C34 . . 116.6(2) no
C30 C29 C34 . . 119.7(2) no
C29 C30 C31 . . 119.6(2) no
C29 C30 H30 . . 120.2 no
C31 C30 H30 . . 120.2 no
C30 C31 C32 . . 120.7(2) no
C30 C31 H31 . . 119.6 no
C32 C31 H31 . . 119.6 no
C31 C32 C33 . . 119.7(2) no
C31 C32 H32 . . 120.2 no
C33 C32 H32 . . 120.2 no
C32 C33 C34 . . 120.0(3) no
C32 C33 H33 . . 120.0 no
C34 C33 H33 . . 120.0 no
C29 C34 C33 . . 120.3(2) no
C29 C34 H34 . . 119.9 no
C33 C34 H34 . . 119.9 no
O4 C35 C36 . . 122.86(17) no
O4 C35 C40 . . 119.5(2) no
C36 C35 C40 . . 117.6(2) no
C35 C36 C37 . . 120.76(18) no
C35 C36 H36 . . 119.6 no
C37 C36 H36 . . 119.6 no
C36 C37 C38 . . 120.1(2) no
C36 C37 H37 . . 120.0 no
C38 C37 H37 . . 120.0 no
Cl2 C38 C37 . . 118.6(2) no
Cl2 C38 C39 . . 119.82(15) no
C37 C38 C39 . . 121.5(2) no
C38 C39 C40 . . 118.12(17) no
C38 C39 H39 . . 120.9 no
C40 C39 H39 . . 120.9 no
N7 C40 C35 . . 112.7(2) no
N7 C40 C39 . . 125.32(16) no
C35 C40 C39 . . 121.9(2) no
O3 C41 C42 . . 119.3(2) no
O3 C41 C46 . . 122.0(2) no
C42 C41 C46 . . 118.7(2) no
N5 C42 C41 . . 112.8(2) no
N5 C42 C43 . . 125.8(2) no
C41 C42 C43 . . 121.4(2) no
C42 C43 C44 . . 118.1(2) no
C42 C43 H43 . . 121.0 no
C44 C43 H43 . . 121.0 no
Cl1 C44 C43 . . 119.91(19) no
Cl1 C44 C45 . . 118.3(2) no
C43 C44 C45 . . 121.8(2) no
C44 C45 C46 . . 120.1(2) no
C44 C45 H45 . . 120.0 no
C46 C45 H45 . . 120.0 no
C41 C46 C45 . . 120.0(2) no
C41 C46 H46 . . 120.0 no
C45 C46 H46 . . 120.0 no
C48 C47 H47a . . 109.5 no
C48 C47 H47b . . 109.5 no
C48 C47 H47c . . 109.5 no
H47a C47 H47b . . 109.5 no
H47a C47 H47c . . 109.5 no
H47b C47 H47c . . 109.5 no
O7 C48 C47 . . 121.5(2) no
O7 C48 C49 . . 120.6(2) no
C47 C48 C49 . . 117.9(2) no
C48 C49 H49a . . 109.5 no
C48 C49 H49b . . 109.5 no
C48 C49 H49c . . 109.5 no
H49a C49 H49b . . 109.5 no
H49a C49 H49c . . 109.5 no
H49b C49 H49c . . 109.5 no
C51 C50 H50a . . 109.5 no
C51 C50 H50b . . 109.5 no
C51 C50 H50c . . 109.5 no
H50a C50 H50b . . 109.5 no
H50a C50 H50c . . 109.5 no
H50b C50 H50c . . 109.5 no
O8 C51 C50 . . 121.3(2) no
O8 C51 C52 . . 121.0(2) no
C50 C51 C52 . . 117.7(2) no
C51 C52 H52a . . 109.5 no
C51 C52 H52b . . 109.5 no
C51 C52 H53c . . 109.5 no
H52a C52 H52b . . 109.5 no
H52a C52 H53c . . 109.5 no
H52b C52 H53c . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 O1 . 1.9837(13) yes
Fe1 O2 . 1.966(2) yes
Fe1 O3 . 1.950(2) yes
Fe1 O4 . 1.9695(16) yes
Fe1 N5 . 2.1411(19) yes
Fe1 N7 . 2.1236(19) yes
Cl1 C44 . 1.741(2) no
Cl2 C38 . 1.747(2) no
Na1 O5 . 2.3346(16) yes
Na1 O5 2_566 2.320(2) yes
Na1 O6 2_666 2.342(2) yes
Na1 O7 . 2.2894(19) yes
Na1 O8 . 2.272(2) yes
O1 C1 . 1.305(2) no
O2 C18 . 1.300(2) no
O3 C41 . 1.324(2) no
O4 C35 . 1.322(3) no
O5 C28 . 1.242(3) no
O6 C11 . 1.235(3) no
O7 C48 . 1.220(2) no
O8 C51 . 1.226(3) no
N1 N5 . 1.285(2) no
N1 C19 . 1.378(3) no
N2 N7 . 1.279(2) no
N2 C2 . 1.373(3) no
N3 C28 . 1.345(3) no
N3 C29 . 1.421(3) no
N3 H3N . 0.880 no
N4 C11 . 1.349(3) no
N4 C12 . 1.412(3) no
N4 H4N . 0.880 no
N5 C42 . 1.410(3) no
N7 C40 . 1.407(3) no
C1 C2 . 1.417(3) no
C1 C10 . 1.456(3) no
C2 C3 . 1.445(2) no
C3 C4 . 1.409(3) no
C3 C8 . 1.420(3) no
C4 C5 . 1.372(3) no
C4 H4 . 0.950 no
C5 C6 . 1.405(3) no
C5 H5 . 0.950 no
C6 C7 . 1.364(4) no
C6 H6 . 0.950 no
C7 C8 . 1.421(3) no
C7 H7 . 0.950 no
C8 C9 . 1.412(3) no
C9 C10 . 1.372(2) no
C9 H9 . 0.950 no
C10 C11 . 1.504(3) no
C12 C13 . 1.398(3) no
C12 C17 . 1.406(3) no
C13 C14 . 1.389(4) no
C13 H13 . 0.950 no
C14 C15 . 1.379(3) no
C14 H14 . 0.950 no
C15 C16 . 1.388(4) no
C15 H15 . 0.950 no
C16 C17 . 1.383(4) no
C16 H16 . 0.950 no
C17 H17 . 0.950 no
C18 C19 . 1.425(3) no
C18 C27 . 1.449(3) no
C19 C20 . 1.444(3) no
C20 C21 . 1.416(3) no
C20 C25 . 1.417(4) no
C21 C22 . 1.383(3) no
C21 H21 . 0.950 no
C22 C23 . 1.404(4) no
C22 H20 . 0.950 no
C23 C24 . 1.366(3) no
C23 H23 . 0.950 no
C24 C25 . 1.418(3) no
C24 H24 . 0.950 no
C25 C26 . 1.422(3) no
C26 C27 . 1.368(3) no
C26 H26 . 0.950 no
C27 C28 . 1.500(3) no
C29 C30 . 1.386(3) no
C29 C34 . 1.392(4) no
C30 C31 . 1.390(3) no
C30 H30 . 0.950 no
C31 C32 . 1.389(4) no
C31 H31 . 0.950 no
C32 C33 . 1.380(4) no
C32 H32 . 0.950 no
C33 C34 . 1.392(4) no
C33 H33 . 0.950 no
C34 H34 . 0.950 no
C35 C36 . 1.412(3) no
C35 C40 . 1.419(2) no
C36 C37 . 1.380(3) no
C36 H36 . 0.950 no
C37 C38 . 1.401(2) no
C37 H37 . 0.950 no
C38 C39 . 1.381(3) no
C39 C40 . 1.404(3) no
C39 H39 . 0.950 no
C41 C42 . 1.420(3) no
C41 C46 . 1.401(4) no
C42 C43 . 1.399(3) no
C43 C44 . 1.377(4) no
C43 H43 . 0.950 no
C44 C45 . 1.403(3) no
C45 C46 . 1.384(3) no
C45 H45 . 0.950 no
C46 H46 . 0.950 no
C47 C48 . 1.493(4) no
C47 H47a . 0.980 no
C47 H47b . 0.980 no
C47 H47c . 0.980 no
C48 C49 . 1.496(4) no
C49 H49a . 0.980 no
C49 H49b . 0.980 no
C49 H49c . 0.980 no
C50 C51 . 1.493(3) no
C50 H50a . 0.980 no
C50 H50b . 0.980 no
C50 H50c . 0.980 no
C51 C52 . 1.497(4) no
C52 H52a . 0.980 no
C52 H52b . 0.980 no
C52 H53c . 0.980 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Na1 Na1 3.5581(13) 2_566 yes
Cl1 H49b 2.635 1_544 ?
O3 H46 2.458 2_656 ?
O3 H50a 2.718 1_545 ?
N2 H45 2.595 2_656 ?
C6 H32 2.797 2_667 ?
C18 H37 2.778 2_556 ?
C46 H50a 2.703 1_545 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3N O2 0.88 1.99 2.660(3) 132 yes
N4 H4N O1 0.88 1.96 2.658(2) 135 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Fe1 O2 C18 . . . 116.7(2)
O2 Fe1 O1 C1 . . . 141.4(2)
O1 Fe1 O3 C41 . . . -101.36(15)
O3 Fe1 O1 C1 . . . -58.5(2)
O1 Fe1 O4 C35 . . . -19.9(3)
O4 Fe1 O1 C1 . . . 61.8(3)
O1 Fe1 N5 N1 . . . -93.59(19)
O1 Fe1 N5 C42 . . . 90.08(14)
N5 Fe1 O1 C1 . . . -138.2(2)
O1 Fe1 N7 N2 . . . -23.2(2)
O1 Fe1 N7 C40 . . . 163.59(18)
N7 Fe1 O1 C1 . . . 34.8(2)
O2 Fe1 O3 C41 . . . -14.6(2)
O3 Fe1 O2 C18 . . . 28.9(3)
O2 Fe1 O4 C35 . . . -99.02(19)
O4 Fe1 O2 C18 . . . -85.2(2)
O2 Fe1 N5 N1 . . . -8.87(18)
O2 Fe1 N5 C42 . . . 174.80(14)
N5 Fe1 O2 C18 . . . 14.6(2)
O2 Fe1 N7 N2 . . . -106.9(2)
O2 Fe1 N7 C40 . . . 79.84(17)
N7 Fe1 O2 C18 . . . -164.0(2)
O3 Fe1 O4 C35 . . . 99.27(19)
O4 Fe1 O3 C41 . . . 97.97(15)
O3 Fe1 N5 N1 . . . 176.02(19)
O3 Fe1 N5 C42 . . . -0.31(13)
N5 Fe1 O3 C41 . . . -0.26(14)
O3 Fe1 N7 N2 . . . 68.7(2)
O3 Fe1 N7 C40 . . . -104.53(17)
N7 Fe1 O3 C41 . . . 177.82(14)
O4 Fe1 N5 N1 . . . 78.87(19)
O4 Fe1 N5 C42 . . . -97.46(14)
N5 Fe1 O4 C35 . . . 179.97(14)
O4 Fe1 N7 N2 . . . 166.9(2)
O4 Fe1 N7 C40 . . . -6.34(17)
N7 Fe1 O4 C35 . . . 7.23(19)
O5 Na1 O5 C28 . 2_566 2_566 -172.4(2)
O5 Na1 O5 C28 2_566 . . -174.88(17)
O5 Na1 O6 C11 . 2_666 2_666 158.7(2)
O6 Na1 O5 Na1 2_666 . 2_566 173.20(7)
O6 Na1 O5 C28 2_666 . . -1.68(17)
O5 Na1 O7 C48 . . . 165.7(7)
O7 Na1 O5 Na1 . . 2_566 89.91(11)
O7 Na1 O5 C28 . . . -84.96(19)
O5 Na1 O8 C51 . . . -167.7(3)
O8 Na1 O5 Na1 . . 2_566 -85.97(11)
O8 Na1 O5 C28 . . . 99.15(18)
O5 Na1 O6 C11 2_566 2_666 2_666 -178.8(2)
O6 Na1 O5 Na1 2_666 2_566 2_566 -22.7(2)
O6 Na1 O5 C28 2_666 2_566 2_566 164.9(2)
O5 Na1 O7 C48 2_566 . . -112.7(7)
O7 Na1 O5 Na1 . 2_566 2_566 -120.71(8)
O7 Na1 O5 C28 . 2_566 2_566 66.9(2)
O5 Na1 O8 C51 2_566 . . 112.6(3)
O8 Na1 O5 Na1 . 2_566 2_566 124.76(7)
O8 Na1 O5 C28 . 2_566 2_566 -47.6(2)
O6 Na1 O7 C48 2_666 . . 84.9(7)
O7 Na1 O6 C11 . 2_666 2_666 -79.6(2)
O6 Na1 O8 C51 2_666 . . -77.1(3)
O8 Na1 O6 C11 . 2_666 2_666 34.7(2)
O7 Na1 O8 C51 . . . 16.2(3)
O8 Na1 O7 C48 . . . -18.0(8)
Fe1 O1 C1 C2 . . . -32.1(3)
Fe1 O1 C1 C10 . . . 148.77(19)
Fe1 O2 C18 C19 . . . -14.7(3)
Fe1 O2 C18 C27 . . . 165.40(15)
Fe1 O3 C41 C42 . . . 0.8(2)
Fe1 O3 C41 C46 . . . -177.58(15)
Fe1 O4 C35 C36 . . . 171.6(2)
Fe1 O4 C35 C40 . . . -7.1(3)
Na1 O5 C28 N3 . . . 95.0(2)
Na1 O5 C28 C27 . . . -88.25(17)
Na1 O5 C28 N3 2_566 . . -76.6(2)
Na1 O5 C28 C27 2_566 . . 100.2(2)
Na1 O6 C11 N4 2_666 . . -122.2(2)
Na1 O6 C11 C10 2_666 . . 57.0(2)
Na1 O7 C48 C47 . . . -116.2(7)
Na1 O7 C48 C49 . . . 64.5(8)
Na1 O8 C51 C50 . . . 4.8(5)
Na1 O8 C51 C52 . . . -176.5(2)
N5 N1 C19 C18 . . . 2.4(3)
N5 N1 C19 C20 . . . -176.30(18)
C19 N1 N5 Fe1 . . . 3.3(2)
C19 N1 N5 C42 . . . 179.52(18)
N7 N2 C2 C1 . . . 10.7(4)
N7 N2 C2 C3 . . . -171.6(2)
C2 N2 N7 Fe1 . . . 7.0(3)
C2 N2 N7 C40 . . . 179.96(17)
C28 N3 C29 C30 . . . -29.4(3)
C28 N3 C29 C34 . . . 153.9(2)
C29 N3 C28 O5 . . . -1.6(3)
C29 N3 C28 C27 . . . -178.50(18)
C11 N4 C12 C13 . . . -22.6(4)
C11 N4 C12 C17 . . . 159.2(2)
C12 N4 C11 O6 . . . 1.5(4)
C12 N4 C11 C10 . . . -177.7(2)
Fe1 N5 C42 C41 . . . 0.8(2)
Fe1 N5 C42 C43 . . . 179.51(17)
N1 N5 C42 C41 . . . -176.27(17)
N1 N5 C42 C43 . . . 2.4(3)
Fe1 N7 C40 C35 . . . 4.6(2)
Fe1 N7 C40 C39 . . . -173.2(2)
N2 N7 C40 C35 . . . -169.8(2)
N2 N7 C40 C39 . . . 12.4(3)
O1 C1 C2 N2 . . . 0.9(4)
O1 C1 C2 C3 . . . -176.6(2)
O1 C1 C10 C9 . . . 177.5(2)
O1 C1 C10 C11 . . . -4.7(4)
C2 C1 C10 C9 . . . -1.7(3)
C2 C1 C10 C11 . . . 176.1(2)
C10 C1 C2 N2 . . . -179.95(19)
C10 C1 C2 C3 . . . 2.6(3)
N2 C2 C3 C4 . . . 0.7(3)
N2 C2 C3 C8 . . . 180.0(2)
C1 C2 C3 C4 . . . 178.5(2)
C1 C2 C3 C8 . . . -2.2(4)
C2 C3 C4 C5 . . . 178.1(2)
C2 C3 C8 C7 . . . -178.2(2)
C2 C3 C8 C9 . . . 1.0(4)
C4 C3 C8 C7 . . . 1.1(4)
C4 C3 C8 C9 . . . -179.7(2)
C8 C3 C4 C5 . . . -1.2(4)
C3 C4 C5 C6 . . . 0.1(3)
C4 C5 C6 C7 . . . 1.1(4)
C5 C6 C7 C8 . . . -1.2(4)
C6 C7 C8 C3 . . . 0.1(3)
C6 C7 C8 C9 . . . -179.1(2)
C3 C8 C9 C10 . . . -0.2(4)
C7 C8 C9 C10 . . . 179.0(2)
C8 C9 C10 C1 . . . 0.5(4)
C8 C9 C10 C11 . . . -177.4(2)
C1 C10 C11 O6 . . . -161.0(2)
C1 C10 C11 N4 . . . 18.2(3)
C9 C10 C11 O6 . . . 16.8(3)
C9 C10 C11 N4 . . . -163.9(2)
N4 C12 C13 C14 . . . -179.4(2)
N4 C12 C17 C16 . . . 179.5(2)
C13 C12 C17 C16 . . . 1.2(4)
C17 C12 C13 C14 . . . -1.3(4)
C12 C13 C14 C15 . . . 0.7(5)
C13 C14 C15 C16 . . . -0.1(4)
C14 C15 C16 C17 . . . 0.0(4)
C15 C16 C17 C12 . . . -0.5(5)
O2 C18 C19 N1 . . . 2.5(3)
O2 C18 C19 C20 . . . -178.92(19)
O2 C18 C27 C26 . . . 177.85(19)
O2 C18 C27 C28 . . . -5.0(3)
C19 C18 C27 C26 . . . -2.0(3)
C19 C18 C27 C28 . . . 175.07(19)
C27 C18 C19 N1 . . . -177.63(19)
C27 C18 C19 C20 . . . 1.0(3)
N1 C19 C20 C21 . . . 0.2(3)
N1 C19 C20 C25 . . . 178.98(19)
C18 C19 C20 C21 . . . -178.5(2)
C18 C19 C20 C25 . . . 0.2(3)
C19 C20 C21 C22 . . . 178.5(2)
C19 C20 C25 C24 . . . -178.8(2)
C19 C20 C25 C26 . . . -0.4(3)
C21 C20 C25 C24 . . . 0.0(2)
C21 C20 C25 C26 . . . 178.4(2)
C25 C20 C21 C22 . . . -0.2(3)
C20 C21 C22 C23 . . . 0.0(2)
C21 C22 C23 C24 . . . 0.4(3)
C22 C23 C24 C25 . . . -0.6(3)
C23 C24 C25 C20 . . . 0.4(3)
C23 C24 C25 C26 . . . -178.0(2)
C20 C25 C26 C27 . . . -0.7(3)
C24 C25 C26 C27 . . . 177.7(2)
C25 C26 C27 C18 . . . 2.0(3)
C25 C26 C27 C28 . . . -175.36(19)
C18 C27 C28 O5 . . . 163.18(19)
C18 C27 C28 N3 . . . -19.8(2)
C26 C27 C28 O5 . . . -19.6(2)
C26 C27 C28 N3 . . . 157.38(19)
N3 C29 C30 C31 . . . -176.3(2)
N3 C29 C34 C33 . . . 175.2(2)
C30 C29 C34 C33 . . . -1.6(4)
C34 C29 C30 C31 . . . 0.2(3)
C29 C30 C31 C32 . . . 0.7(4)
C30 C31 C32 C33 . . . -0.4(4)
C31 C32 C33 C34 . . . -1.0(4)
C32 C33 C34 C29 . . . 2.0(4)
O4 C35 C36 C37 . . . -178.0(2)
O4 C35 C40 N7 . . . 1.2(3)
O4 C35 C40 C39 . . . 179.1(2)
C36 C35 C40 N7 . . . -177.6(2)
C36 C35 C40 C39 . . . 0.3(4)
C40 C35 C36 C37 . . . 0.7(4)
C35 C36 C37 C38 . . . -1.5(4)
C36 C37 C38 Cl2 . . . -179.6(2)
C36 C37 C38 C39 . . . 1.3(4)
Cl2 C38 C39 C40 . . . -179.4(2)
C37 C38 C39 C40 . . . -0.3(4)
C38 C39 C40 N7 . . . 177.1(2)
C38 C39 C40 C35 . . . -0.5(4)
O3 C41 C42 N5 . . . -1.1(2)
O3 C41 C42 C43 . . . -179.87(19)
O3 C41 C46 C45 . . . -179.87(19)
C42 C41 C46 C45 . . . 1.7(3)
C46 C41 C42 N5 . . . 177.39(18)
C46 C41 C42 C43 . . . -1.4(3)
N5 C42 C43 C44 . . . -178.3(2)
C41 C42 C43 C44 . . . 0.3(3)
C42 C43 C44 Cl1 . . . -177.69(16)
C42 C43 C44 C45 . . . 0.5(3)
Cl1 C44 C45 C46 . . . 178.04(17)
C43 C44 C45 C46 . . . -0.2(3)
C44 C45 C46 C41 . . . -0.9(3)
