#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:21:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180258 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/44/7114443.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_7114443
loop_
_publ_author_name
'Hung, Chen-Hsiung'
'Chen, Wan-Chin'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
_publ_section_title
;
 Dimeric iron n-confused porphyrin complexesElectonic supplementary
 information (ESI) available: general information; preparation and crystal
 data for 6 and 7; Fig. S1: absorption spectra for 6 and 7; Figs. S2 and
 S3: magnetic susceptibility data for 6 and 7. See
 http://www.rsc.org/suppdata/cc/b2/b202679a/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1516
_journal_paper_doi               10.1039/b202679a
_journal_year                    2002
_chemical_formula_sum            'C108 H95 Fe2 N8 Na O8'
_chemical_formula_weight         1767.61
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.922(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.473(3)
_cell_length_b                   18.7702(18)
_cell_length_c                   16.8963(16)
_cell_measurement_temperature    293(2)
_cell_volume                     8725.6(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0936
_diffrn_reflns_av_sigmaI/netI    0.1360
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24722
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.6301
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1194P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                3643
_reflns_number_total             7695
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202679a.txt
_cod_data_source_block           h313m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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        8725.6(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.98931(3) 0.68950(4) 0.35312(5) 0.0337(3) Uani 1 1 d .
O1 O 1.0000 0.6565(3) 0.2500 0.0437(14) Uani 1 2 d S
H1A H 1.0000 0.6070 0.2500 0.052 Uiso 1 2 calc SR
O2 O 0.99221(15) 0.6348(2) 0.4529(2) 0.0438(10) Uani 1 1 d .
N1 N 1.06113(17) 0.7182(2) 0.4113(3) 0.0354(11) Uani 1 1 d .
N2 N 0.96972(16) 0.7929(2) 0.3505(3) 0.0326(11) Uani 1 1 d .
N3 N 0.91616(17) 0.6590(2) 0.3208(3) 0.0354(11) Uani 1 1 d .
N4 N 1.00349(18) 0.4704(3) 0.3493(3) 0.0403(12) Uani 1 1 d .
C1 C 1.0998(2) 0.6733(3) 0.4469(3) 0.0365(14) Uani 1 1 d .
C2 C 1.1399(2) 0.7144(3) 0.4911(3) 0.0398(15) Uani 1 1 d .
H2 H 1.1697 0.6968 0.5211 0.048 Uiso 1 1 calc R
C3 C 1.1269(2) 0.7833(3) 0.4817(3) 0.0377(14) Uani 1 1 d .
H3 H 1.1461 0.8222 0.5036 0.045 Uiso 1 1 calc R
C4 C 1.0780(2) 0.7859(3) 0.4314(3) 0.0353(14) Uani 1 1 d .
C5 C 1.0505(2) 0.8485(3) 0.4065(3) 0.0319(13) Uani 1 1 d .
C6 C 1.0015(2) 0.8511(3) 0.3661(3) 0.0320(13) Uani 1 1 d .
C7 C 0.9745(2) 0.9140(3) 0.3359(3) 0.0324(13) Uani 1 1 d .
H7 H 0.9869 0.9600 0.3384 0.039 Uiso 1 1 calc R
C8 C 0.9278(2) 0.8950(3) 0.3033(3) 0.0342(13) Uani 1 1 d .
H8 H 0.9025 0.9255 0.2790 0.041 Uiso 1 1 calc R
C9 C 0.92424(19) 0.8190(3) 0.3127(3) 0.0321(13) Uani 1 1 d .
C10 C 0.8809(2) 0.7799(3) 0.2912(3) 0.0334(13) Uani 1 1 d .
C11 C 0.8770(2) 0.7045(3) 0.2997(3) 0.0357(14) Uani 1 1 d .
C12 C 0.8324(2) 0.6658(3) 0.2881(3) 0.0395(14) Uani 1 1 d .
H12 H 0.8011 0.6845 0.2737 0.047 Uiso 1 1 calc R
C13 C 0.8450(2) 0.5964(3) 0.3024(3) 0.0414(15) Uani 1 1 d .
H13 H 0.8235 0.5586 0.3000 0.050 Uiso 1 1 calc R
C14 C 0.8967(2) 0.5912(3) 0.3217(3) 0.0361(14) Uani 1 1 d .
C15 C 0.9244(2) 0.5270(3) 0.3351(3) 0.0360(14) Uani 1 1 d .
C16 C 0.9745(2) 0.5271(3) 0.3671(3) 0.0368(14) Uani 1 1 d .
C17 C 1.0058(2) 0.5797(3) 0.4139(3) 0.0371(14) Uani 1 1 d .
C18 C 1.0544(2) 0.5593(3) 0.4169(3) 0.0354(14) Uani 1 1 d .
C19 C 1.0489(2) 0.4906(3) 0.3783(3) 0.0390(14) Uani 1 1 d .
H19A H 1.0752 0.4627 0.3741 0.047 Uiso 1 1 calc R
C20 C 1.0982(2) 0.5975(3) 0.4426(3) 0.0365(14) Uani 1 1 d .
C21 C 1.0767(2) 0.9177(3) 0.4270(3) 0.0349(14) Uani 1 1 d .
C22 C 1.1181(2) 0.9330(3) 0.4009(3) 0.0365(14) Uani 1 1 d .
H22 H 1.1291 0.8998 0.3689 0.044 Uiso 1 1 calc R
C23 C 1.1435(2) 0.9962(3) 0.4212(3) 0.0428(15) Uani 1 1 d .
H23 H 1.1709 1.0050 0.4026 0.051 Uiso 1 1 calc R
C24 C 1.1279(2) 1.0463(3) 0.4692(4) 0.0472(16) Uani 1 1 d .
H24 H 1.1448 1.0889 0.4831 0.057 Uiso 1 1 calc R
C25 C 1.0870(2) 1.0319(3) 0.4959(3) 0.0457(16) Uani 1 1 d .
H25 H 1.0762 1.0651 0.5281 0.055 Uiso 1 1 calc R
C26 C 1.0619(2) 0.9690(3) 0.4756(3) 0.0405(15) Uani 1 1 d .
H26 H 1.0345 0.9605 0.4945 0.049 Uiso 1 1 calc R
C27 C 0.8346(2) 0.8191(3) 0.2547(3) 0.0338(13) Uani 1 1 d .
C28 C 0.8090(2) 0.8053(3) 0.1745(3) 0.0402(14) Uani 1 1 d .
H28 H 0.8200 0.7702 0.1448 0.048 Uiso 1 1 calc R
C29 C 0.7672(2) 0.8430(4) 0.1381(4) 0.0505(17) Uani 1 1 d .
H29 H 0.7511 0.8339 0.0838 0.061 Uiso 1 1 calc R
C30 C 0.7496(2) 0.8931(4) 0.1808(5) 0.060(2) Uani 1 1 d .
H30 H 0.7211 0.9175 0.1562 0.072 Uiso 1 1 calc R
C31 C 0.7740(2) 0.9075(4) 0.2602(5) 0.0573(18) Uani 1 1 d .
H31 H 0.7623 0.9423 0.2893 0.069 Uiso 1 1 calc R
C32 C 0.8166(2) 0.8702(3) 0.2982(4) 0.0463(16) Uani 1 1 d .
H32 H 0.8327 0.8799 0.3523 0.056 Uiso 1 1 calc R
C33 C 0.8995(2) 0.4585(3) 0.3089(3) 0.0346(14) Uani 1 1 d .
C34 C 0.8646(2) 0.4512(3) 0.2332(3) 0.0434(15) Uani 1 1 d .
H34 H 0.8560 0.4906 0.1992 0.052 Uiso 1 1 calc R
C35 C 0.8429(2) 0.3858(3) 0.2088(4) 0.0497(17) Uani 1 1 d .
H35 H 0.8201 0.3820 0.1586 0.060 Uiso 1 1 calc R
C36 C 0.8546(2) 0.3270(3) 0.2577(4) 0.0499(17) Uani 1 1 d .
H36 H 0.8395 0.2835 0.2413 0.060 Uiso 1 1 calc R
C37 C 0.8894(3) 0.3332(3) 0.3322(4) 0.0512(17) Uani 1 1 d .
H37 H 0.8980 0.2931 0.3651 0.061 Uiso 1 1 calc R
C38 C 0.9114(2) 0.3973(3) 0.3582(3) 0.0400(15) Uani 1 1 d .
H38 H 0.9342 0.4002 0.4086 0.048 Uiso 1 1 calc R
C39 C 1.1450(2) 0.5572(3) 0.4614(3) 0.0389(14) Uani 1 1 d .
C40 C 1.1490(2) 0.4937(3) 0.5055(3) 0.0437(15) Uani 1 1 d .
H40 H 1.1235 0.4784 0.5263 0.052 Uiso 1 1 calc R
C41 C 1.1913(3) 0.4533(3) 0.5180(4) 0.0539(18) Uani 1 1 d .
H41 H 1.1942 0.4108 0.5472 0.065 Uiso 1 1 calc R
C42 C 1.2291(3) 0.4765(4) 0.4871(4) 0.0583(19) Uani 1 1 d .
H42 H 1.2572 0.4492 0.4950 0.070 Uiso 1 1 calc R
C43 C 1.2255(2) 0.5388(4) 0.4452(4) 0.0512(17) Uani 1 1 d .
H43 H 1.2514 0.5545 0.4258 0.061 Uiso 1 1 calc R
C44 C 1.1833(2) 0.5790(3) 0.4313(4) 0.0447(15) Uani 1 1 d .
H44 H 1.1809 0.6211 0.4015 0.054 Uiso 1 1 calc R
Na1 Na 1.0000 0.3767(2) 0.2500 0.0834(14) Uani 1 2 d S
O4 O 1.0377(2) 0.2921(3) 0.3449(3) 0.099(2) Uani 1 1 d .
C45 C 1.0763(4) 0.3037(5) 0.4170(6) 0.110(3) Uani 1 1 d .
H45A H 1.0703 0.3466 0.4449 0.132 Uiso 1 1 calc R
H45B H 1.1070 0.3089 0.4028 0.132 Uiso 1 1 calc R
C46 C 1.0775(4) 0.2409(5) 0.4698(5) 0.090(3) Uani 1 1 d .
H46A H 1.0834 0.2545 0.5269 0.108 Uiso 1 1 calc R
H46B H 1.1021 0.2071 0.4638 0.108 Uiso 1 1 calc R
C47 C 1.0263(5) 0.2106(6) 0.4370(6) 0.119(4) Uani 1 1 d .
H47A H 1.0278 0.1593 0.4314 0.143 Uiso 1 1 calc R
H47B H 1.0066 0.2213 0.4744 0.143 Uiso 1 1 calc R
C48 C 1.0071(5) 0.2403(9) 0.3643(9) 0.242(11) Uani 1 1 d .
H48A H 0.9763 0.2621 0.3647 0.291 Uiso 1 1 calc R
H48B H 1.0009 0.2037 0.3225 0.291 Uiso 1 1 calc R
O5 O 0.1707(5) 0.1438(5) 0.2830(7) 0.225(6) Uani 1 1 d .
C49 C 0.1165(5) 0.1288(8) 0.2551(7) 0.170(6) Uani 1 1 d .
H49A H 0.1089 0.0899 0.2876 0.204 Uiso 1 1 calc R
H49B H 0.0990 0.1706 0.2660 0.204 Uiso 1 1 calc R
C50 C 0.0997(7) 0.1114(6) 0.1731(7) 0.252(12) Uani 1 1 d .
H50A H 0.0883 0.1525 0.1387 0.302 Uiso 1 1 calc R
H50B H 0.0750 0.0746 0.1632 0.302 Uiso 1 1 calc R
C51 C 0.1543(5) 0.0813(7) 0.1645(8) 0.152(5) Uani 1 1 d .
H51A H 0.1579 0.0317 0.1810 0.182 Uiso 1 1 calc R
H51B H 0.1552 0.0839 0.1076 0.182 Uiso 1 1 calc R
C52 C 0.1955(5) 0.1226(8) 0.2153(11) 0.234(10) Uani 1 1 d .
H52A H 0.2036 0.1637 0.1865 0.281 Uiso 1 1 calc R
H52B H 0.2242 0.0935 0.2360 0.281 Uiso 1 1 calc R
C54 C 0.7393(4) 0.2581(5) 0.0629(7) 0.102(3) Uani 1 1 d .
O3 O 0.7176(5) 0.3112(7) 0.0163(8) 0.103(4) Uani 0.50 1 d P
C53 C 0.7823(4) 0.2254(8) 0.0507(7) 0.140(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O1 Fe1 O2 128.6(2) . .
O1 Fe1 N2 113.1(2) . .
O2 Fe1 N2 118.27(17) . .
O1 Fe1 N3 93.10(13) . .
O2 Fe1 N3 84.23(17) . .
N2 Fe1 N3 90.40(18) . .
O1 Fe1 N1 98.20(13) . .
O2 Fe1 N1 84.92(17) . .
N2 Fe1 N1 89.64(18) . .
N3 Fe1 N1 167.69(17) . .
O1 Fe1 C17 93.1(2) . .
O2 Fe1 C17 35.49(17) . .
N2 Fe1 C17 153.76(19) . .
N3 Fe1 C17 86.89(19) . .
N1 Fe1 C17 87.64(19) . .
Fe1 O1 Fe1 142.9(3) 2_755 .
C17 O2 Fe1 86.2(3) . .
C4 N1 C1 105.5(5) . .
C4 N1 Fe1 126.2(4) . .
C1 N1 Fe1 127.8(4) . .
C9 N2 C6 107.1(4) . .
C9 N2 Fe1 125.0(4) . .
C6 N2 Fe1 125.8(4) . .
C11 N3 C14 105.8(5) . .
C11 N3 Fe1 125.6(4) . .
C14 N3 Fe1 128.4(4) . .
C19 N4 C16 105.9(5) . .
C19 N4 Na1 109.2(4) . .
C16 N4 Na1 140.1(4) . .
N1 C1 C2 109.7(5) . .
N1 C1 C20 124.8(5) . .
C2 C1 C20 125.5(5) . .
C3 C2 C1 107.5(5) . .
C2 C3 C4 107.3(5) . .
N1 C4 C5 124.5(5) . .
N1 C4 C3 109.9(5) . .
C5 C4 C3 125.6(5) . .
C6 C5 C4 125.7(5) . .
C6 C5 C21 117.5(5) . .
C4 C5 C21 116.7(5) . .
C5 C6 N2 125.8(5) . .
C5 C6 C7 125.8(5) . .
N2 C6 C7 108.4(5) . .
C8 C7 C6 108.1(5) . .
C7 C8 C9 107.9(5) . .
N2 C9 C10 126.5(5) . .
N2 C9 C8 108.6(5) . .
C10 C9 C8 124.9(5) . .
C9 C10 C11 125.3(5) . .
C9 C10 C27 118.3(5) . .
C11 C10 C27 116.4(5) . .
N3 C11 C10 124.2(5) . .
N3 C11 C12 110.6(5) . .
C10 C11 C12 125.2(5) . .
C13 C12 C11 106.1(5) . .
C12 C13 C14 108.4(5) . .
N3 C14 C15 124.7(5) . .
N3 C14 C13 109.1(5) . .
C15 C14 C13 126.2(5) . .
C16 C15 C14 122.1(5) . .
C16 C15 C33 118.8(5) . .
C14 C15 C33 119.0(5) . .
C15 C16 C17 130.6(5) . .
C15 C16 N4 120.6(5) . .
C17 C16 N4 108.7(5) . .
O2 C17 C16 126.2(5) . .
O2 C17 C18 126.3(5) . .
C16 C17 C18 107.3(5) . .
O2 C17 Fe1 58.3(3) . .
C16 C17 Fe1 110.3(4) . .
C18 C17 Fe1 110.0(4) . .
C20 C18 C17 130.5(5) . .
C20 C18 C19 125.7(5) . .
C17 C18 C19 103.5(5) . .
N4 C19 C18 114.2(5) . .
N4 C19 Na1 47.2(3) . .
C18 C19 Na1 155.8(4) . .
C18 C20 C1 122.6(5) . .
C18 C20 C39 118.6(5) . .
C1 C20 C39 118.7(5) . .
C22 C21 C26 116.8(5) . .
C22 C21 C5 121.2(5) . .
C26 C21 C5 122.0(5) . .
C23 C22 C21 122.0(5) . .
C22 C23 C24 120.1(6) . .
C25 C24 C23 118.8(6) . .
C26 C25 C24 120.9(6) . .
C25 C26 C21 121.6(6) . .
C32 C27 C28 118.3(6) . .
C32 C27 C10 121.9(5) . .
C28 C27 C10 119.8(5) . .
C29 C28 C27 120.9(6) . .
C30 C29 C28 120.8(6) . .
C29 C30 C31 119.5(6) . .
C30 C31 C32 120.7(7) . .
C27 C32 C31 119.8(6) . .
C38 C33 C34 117.6(5) . .
C38 C33 C15 120.6(5) . .
C34 C33 C15 121.9(5) . .
C35 C34 C33 120.8(6) . .
C36 C35 C34 120.9(6) . .
C35 C36 C37 119.0(6) . .
C38 C37 C36 121.4(6) . .
C37 C38 C33 120.3(6) . .
C44 C39 C40 119.2(6) . .
C44 C39 C20 121.2(5) . .
C40 C39 C20 119.4(5) . .
C41 C40 C39 119.6(6) . .
C42 C41 C40 119.9(6) . .
C43 C42 C41 120.5(6) . .
C42 C43 C44 120.3(7) . .
C39 C44 C43 120.5(6) . .
O4 Na1 O4 93.4(3) 2_755 .
O4 Na1 N4 155.4(2) 2_755 .
O4 Na1 N4 95.13(18) . .
O4 Na1 N4 95.13(18) 2_755 2_755
O4 Na1 N4 155.4(2) . 2_755
N4 Na1 N4 86.6(2) . 2_755
O4 Na1 C19 179.0(2) 2_755 .
O4 Na1 C19 86.79(18) . .
N4 Na1 C19 23.56(15) . .
N4 Na1 C19 85.14(18) 2_755 .
O4 Na1 C19 86.79(18) 2_755 2_755
O4 Na1 C19 179.0(2) . 2_755
N4 Na1 C19 85.14(18) . 2_755
N4 Na1 C19 23.56(15) 2_755 2_755
C19 Na1 C19 93.1(2) . 2_755
C48 O4 C45 107.0(8) . .
C48 O4 Na1 115.7(7) . .
C45 O4 Na1 127.1(5) . .
O4 C45 C46 106.7(8) . .
C45 C46 C47 102.0(8) . .
C48 C47 C46 107.8(9) . .
C47 C48 O4 112.0(11) . .
C49 O5 C52 110.1(9) . .
C50 C49 O5 114.5(15) . .
C49 C50 C51 94.4(12) . .
C52 C51 C50 112.5(11) . .
C51 C52 O5 96.8(11) . .
O3 C54 C53 121.5(11) . .
O3 C54 C53 44.7(7) . 7_655
C53 C54 C53 89.4(8) . 7_655
C54 O3 C53 90.8(11) . 7_655
O3 C53 C54 122.4(11) 7_655 .
O3 C53 C54 44.4(7) 7_655 7_655
C54 C53 C54 90.6(8) . 7_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.945(2) .
Fe1 O2 1.957(4) .
Fe1 N2 2.017(4) .
Fe1 N3 2.093(5) .
Fe1 N1 2.098(5) .
Fe1 C17 2.296(5) .
O1 Fe1 1.945(2) 2_755
O2 C17 1.336(6) .
N1 C4 1.369(7) .
N1 C1 1.394(7) .
N2 C9 1.378(7) .
N2 C6 1.398(7) .
N3 C11 1.376(7) .
N3 C14 1.389(7) .
N4 C19 1.315(7) .
N4 C16 1.427(7) .
N4 Na1 2.414(6) .
C1 C2 1.421(8) .
C1 C20 1.424(8) .
C2 C3 1.344(8) .
C3 C4 1.434(8) .
C4 C5 1.414(8) .
C5 C6 1.389(7) .
C5 C21 1.493(8) .
C6 C7 1.430(7) .
C7 C8 1.348(7) .
C8 C9 1.441(7) .
C9 C10 1.400(7) .
C10 C11 1.431(8) .
C10 C27 1.497(8) .
C11 C12 1.433(8) .
C12 C13 1.357(8) .
C13 C14 1.427(8) .
C14 C15 1.426(8) .
C15 C16 1.389(8) .
C15 C33 1.479(8) .
C16 C17 1.425(8) .
C17 C18 1.425(8) .
C18 C20 1.406(8) .
C18 C19 1.437(8) .
C19 Na1 3.106(6) .
C20 C39 1.495(8) .
C21 C22 1.392(8) .
C21 C26 1.399(7) .
C22 C23 1.385(8) .
C23 C24 1.388(8) .
C24 C25 1.382(8) .
C25 C26 1.375(8) .
C27 C32 1.385(8) .
C27 C28 1.388(8) .
C28 C29 1.384(8) .
C29 C30 1.358(9) .
C30 C31 1.371(9) .
C31 C32 1.405(9) .
C33 C38 1.409(8) .
C33 C34 1.410(8) .
C34 C35 1.388(8) .
C35 C36 1.367(8) .
C36 C37 1.393(9) .
C37 C38 1.376(8) .
C39 C44 1.378(8) .
C39 C40 1.395(8) .
C40 C41 1.393(8) .
C41 C42 1.381(9) .
C42 C43 1.357(9) .
C43 C44 1.387(8) .
Na1 O4 2.315(6) 2_755
Na1 O4 2.315(6) .
Na1 N4 2.414(6) 2_755
Na1 C19 3.106(6) 2_755
O4 C48 1.400(12) .
O4 C45 1.430(10) .
C45 C46 1.472(11) .
C46 C47 1.528(13) .
C47 C48 1.331(13) .
O5 C49 1.522(16) .
O5 C52 1.544(18) .
C49 C50 1.384(14) .
C50 C51 1.69(2) .
C51 C52 1.483(15) .
C54 O3 1.319(14) .
C54 C53 1.431(14) .
C54 C53 1.883(15) 7_655
O3 C53 1.325(15) 7_655
C53 O3 1.325(15) 7_655
C53 C54 1.883(15) 7_655
