#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:01:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180368 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/37/7203706.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_7203706
loop_
_publ_author_name
'Armentano, Donatella'
'De Munno, Giovanni'
'Lloret, Francesc'
'Julve, Miguel'
_publ_section_title
;
 Bis and tris(oxalato)ferrate(iii) complexes as precursors of
 polynuclear compounds
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              57
_journal_paper_doi               10.1039/b417251e
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C42 H38 Fe2 N6 Na O19'
_chemical_formula_weight         1065.47
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.436(2)
_cell_length_b                   29.919(6)
_cell_length_c                   14.882(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4583.4(16)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       omega/2-theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.1057
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8572
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        2.0
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7307
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.46
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8102
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0794
_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)+(0.1508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                4335
_reflns_number_total             8102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417251e.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7203706
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_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 0.15966(11) 0.87539(4) 0.30531(8) 0.0434(3) Uani 1 1 d . . .
O1 O 0.1293(6) 0.89785(18) 0.1765(4) 0.0518(15) Uani 1 1 d . . .
O2 O 0.1012(5) 0.81879(17) 0.2392(4) 0.0459(14) Uani 1 1 d . . .
C1 C 0.0912(8) 0.8693(3) 0.1143(6) 0.051(2) Uani 1 1 d . . .
C2 C 0.0722(7) 0.8213(3) 0.1512(6) 0.0431(19) Uani 1 1 d . . .
O3 O 0.0353(6) 0.7907(2) 0.1011(4) 0.0622(17) Uani 1 1 d . . .
O4 O 0.0685(7) 0.8764(2) 0.0321(4) 0.080(2) Uani 1 1 d . . .
O5 O 0.2402(5) 0.93485(19) 0.3530(4) 0.0577(16) Uani 1 1 d . . .
O6 O 0.3480(6) 0.8605(2) 0.3183(4) 0.0564(15) Uani 1 1 d . . .
C3 C 0.3643(9) 0.9350(3) 0.3682(6) 0.054(2) Uani 1 1 d . . .
C4 C 0.4277(8) 0.8900(3) 0.3480(6) 0.051(2) Uani 1 1 d . . .
O7 O 0.5461(6) 0.8854(3) 0.3636(5) 0.079(2) Uani 1 1 d . . .
O8 O 0.4338(7) 0.9673(3) 0.3925(6) 0.093(2) Uani 1 1 d . . .
O9 O -0.0121(5) 0.8995(2) 0.3291(4) 0.0492(14) Uani 1 1 d . . .
O10 O 0.1488(6) 0.8456(2) 0.4253(4) 0.0554(16) Uani 1 1 d . . .
C5 C -0.0467(8) 0.8876(3) 0.4042(6) 0.052(2) Uani 1 1 d . . .
C6 C 0.0478(9) 0.8538(3) 0.4595(6) 0.055(2) Uani 1 1 d . . .
O11 O 0.0231(8) 0.8393(3) 0.5308(5) 0.093(3) Uani 1 1 d . . .
O12 O -0.1458(6) 0.8998(3) 0.4329(5) 0.088(2) Uani 1 1 d . . .
Na1 Na 0.6734(5) 0.9479(2) 0.4274(4) 0.121(2) Uani 1 1 d . . .
Fe2 Fe 0.57587(10) 0.64016(3) 0.38353(6) 0.0287(3) Uani 1 1 d . . .
N1 N 0.6876(6) 0.58938(18) 0.3612(4) 0.0310(13) Uani 1 1 d . . .
N2 N 0.4513(6) 0.59152(19) 0.3988(4) 0.0326(14) Uani 1 1 d . . .
C7 C 0.8103(7) 0.5890(3) 0.3437(5) 0.0400(18) Uani 1 1 d . . .
H7A H 0.8547 0.6159 0.3434 0.048 Uiso 1 1 calc R . .
C8 C 0.8734(8) 0.5492(3) 0.3259(6) 0.053(2) Uani 1 1 d . . .
H8A H 0.9578 0.5503 0.3135 0.063 Uiso 1 1 calc R . .
C9 C 0.8135(9) 0.5095(3) 0.3265(6) 0.054(2) Uani 1 1 d . . .
H9A H 0.8556 0.4833 0.3149 0.065 Uiso 1 1 calc R . .
C10 C 0.6844(9) 0.5084(2) 0.3453(6) 0.047(2) Uani 1 1 d . . .
C11 C 0.6112(10) 0.4675(3) 0.3497(6) 0.057(2) Uani 1 1 d . . .
H11A H 0.6484 0.4401 0.3395 0.068 Uiso 1 1 calc R . .
C12 C 0.4877(10) 0.4693(3) 0.3688(6) 0.059(2) Uani 1 1 d . . .
H12A H 0.4415 0.4427 0.3694 0.071 Uiso 1 1 calc R . .
C13 C 0.4267(8) 0.5099(3) 0.3878(5) 0.044(2) Uani 1 1 d . . .
C14 C 0.3019(8) 0.5144(3) 0.4090(6) 0.054(2) Uani 1 1 d . . .
H14A H 0.2502 0.4892 0.4107 0.064 Uiso 1 1 calc R . .
C15 C 0.2551(8) 0.5554(3) 0.4273(6) 0.051(2) Uani 1 1 d . . .
H15A H 0.1728 0.5581 0.4430 0.062 Uiso 1 1 calc R . .
C16 C 0.3322(7) 0.5935(3) 0.4222(5) 0.0435(19) Uani 1 1 d . . .
H16A H 0.2996 0.6212 0.4355 0.052 Uiso 1 1 calc R . .
C17 C 0.4974(7) 0.5504(2) 0.3836(5) 0.0351(17) Uani 1 1 d . . .
C18 C 0.6270(7) 0.5490(2) 0.3622(5) 0.0369(17) Uani 1 1 d . . .
N3 N 0.6372(5) 0.6412(2) 0.5158(4) 0.0307(13) Uani 1 1 d . . .
N4 N 0.4552(5) 0.68692(18) 0.4146(4) 0.0298(13) Uani 1 1 d . . .
C19 C 0.7370(7) 0.6199(3) 0.5654(5) 0.0397(18) Uani 1 1 d . . .
H19A H 0.7902 0.6023 0.5355 0.048 Uiso 1 1 calc R . .
C20 C 0.7652(8) 0.6230(3) 0.6610(5) 0.0435(19) Uani 1 1 d . . .
H20A H 0.8355 0.6075 0.6931 0.052 Uiso 1 1 calc R . .
C21 C 0.6895(8) 0.6486(3) 0.7059(5) 0.047(2) Uani 1 1 d . . .
H21A H 0.7069 0.6505 0.7691 0.056 Uiso 1 1 calc R . .
C22 C 0.5838(7) 0.6726(3) 0.6567(5) 0.0376(18) Uani 1 1 d . . .
C23 C 0.4972(8) 0.7014(3) 0.6965(5) 0.050(2) Uani 1 1 d . . .
H23A H 0.5081 0.7045 0.7595 0.060 Uiso 1 1 calc R . .
C24 C 0.4004(8) 0.7241(3) 0.6438(5) 0.051(2) Uani 1 1 d . . .
H24A H 0.3441 0.7417 0.6712 0.061 Uiso 1 1 calc R . .
C25 C 0.3837(7) 0.7213(3) 0.5462(5) 0.0395(18) Uani 1 1 d . . .
C26 C 0.2910(8) 0.7464(3) 0.4863(6) 0.048(2) Uani 1 1 d . . .
H26A H 0.2353 0.7661 0.5091 0.058 Uiso 1 1 calc R . .
C27 C 0.2851(8) 0.7412(3) 0.3948(6) 0.047(2) Uani 1 1 d . . .
H27A H 0.2256 0.7578 0.3546 0.057 Uiso 1 1 calc R . .
C28 C 0.3676(7) 0.7114(3) 0.3611(5) 0.0392(18) Uani 1 1 d . . .
H28A H 0.3611 0.7083 0.2983 0.047 Uiso 1 1 calc R . .
C29 C 0.4644(7) 0.6925(2) 0.5062(4) 0.0313(16) Uani 1 1 d . . .
C30 C 0.5638(6) 0.6680(2) 0.5614(4) 0.0271(15) Uani 1 1 d . . .
N5 N 0.7041(5) 0.68507(18) 0.3582(4) 0.0286(13) Uani 1 1 d . . .
N6 N 0.5159(6) 0.6451(2) 0.2503(4) 0.0355(14) Uani 1 1 d . . .
C31 C 0.7970(7) 0.7068(2) 0.4144(5) 0.0395(18) Uani 1 1 d . . .
H31A H 0.8050 0.7010 0.4765 0.047 Uiso 1 1 calc R . .
C32 C 0.8811(8) 0.7369(3) 0.3861(6) 0.049(2) Uani 1 1 d . . .
H32A H 0.9438 0.7510 0.4284 0.059 Uiso 1 1 calc R . .
C33 C 0.8719(8) 0.7463(3) 0.2946(6) 0.052(2) Uani 1 1 d . . .
H33A H 0.9272 0.7671 0.2746 0.063 Uiso 1 1 calc R . .
C34 C 0.7780(8) 0.7241(3) 0.2319(5) 0.0434(19) Uani 1 1 d . . .
C35 C 0.7591(10) 0.7298(3) 0.1343(6) 0.062(3) Uani 1 1 d . . .
H35A H 0.8154 0.7484 0.1093 0.074 Uiso 1 1 calc R . .
C36 C 0.6642(10) 0.7094(3) 0.0790(5) 0.058(2) Uani 1 1 d . . .
H36A H 0.6550 0.7140 0.0165 0.069 Uiso 1 1 calc R . .
C37 C 0.5747(9) 0.6800(3) 0.1150(5) 0.051(2) Uani 1 1 d . . .
C38 C 0.4689(10) 0.6591(3) 0.0616(6) 0.060(2) Uani 1 1 d . . .
H38A H 0.4530 0.6632 -0.0012 0.072 Uiso 1 1 calc R . .
C39 C 0.3889(9) 0.6324(3) 0.1028(6) 0.058(2) Uani 1 1 d . . .
H39A H 0.3173 0.6187 0.0682 0.070 Uiso 1 1 calc R . .
C40 C 0.4155(8) 0.6257(3) 0.1979(5) 0.048(2) Uani 1 1 d . . .
H40A H 0.3612 0.6071 0.2249 0.057 Uiso 1 1 calc R . .
C41 C 0.5931(7) 0.6720(2) 0.2094(5) 0.0353(17) Uani 1 1 d . . .
C42 C 0.6956(7) 0.6943(2) 0.2671(5) 0.0332(16) Uani 1 1 d . . .
O13 O 0.6565(12) 0.9423(5) 0.5844(9) 0.174(5) Uiso 1 1 d . . .
O14 O 0.812(2) 0.9792(8) 0.2926(16) 0.333(12) Uiso 1 1 d . . .
O15 O 0.863(2) 1.0110(8) 0.5191(16) 0.338(12) Uiso 1 1 d . . .
O16 O 0.1339(7) 0.7074(2) 0.1849(4) 0.0709(19) Uani 1 1 d D . .
H7W H 0.126(8) 0.6901(18) 0.130(3) 0.060 Uiso 1 1 d D . .
H8W H 0.109(8) 0.7362(11) 0.159(4) 0.060 Uiso 1 1 d D . .
O17 O 0.0665(10) 0.6463(3) 0.3204(8) 0.132(4) Uani 1 1 d D . .
H9W H 0.073(10) 0.6293(19) 0.266(3) 0.060 Uiso 1 1 d D . .
H10W H 0.080(8) 0.6755(10) 0.297(4) 0.060 Uiso 1 1 d D . .
O18 O 0.8735(11) 0.8882(4) 0.6401(8) 0.146(4) Uiso 1 1 d . . .
O20 O 0.130(2) 0.9375(8) 0.6751(16) 0.155(8) Uiso 0.50 1 d P . .
O19 O -0.0449(17) 0.9641(6) 0.0495(11) 0.102(5) Uiso 0.50 1 d P . .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
O6 Fe1 O2 94.3(2) . . ?
O6 Fe1 O1 99.5(2) . . ?
O2 Fe1 O1 80.0(2) . . ?
O6 Fe1 O10 90.8(2) . . ?
O2 Fe1 O10 90.2(2) . . ?
O1 Fe1 O10 166.2(3) . . ?
O6 Fe1 O9 162.4(2) . . ?
O2 Fe1 O9 100.5(2) . . ?
O1 Fe1 O9 92.4(2) . . ?
O10 Fe1 O9 79.7(2) . . ?
O6 Fe1 O5 79.5(2) . . ?
O2 Fe1 O5 168.8(2) . . ?
O1 Fe1 O5 91.8(2) . . ?
O10 Fe1 O5 99.1(3) . . ?
O9 Fe1 O5 87.3(2) . . ?
C1 O1 Fe1 116.8(5) . . ?
C2 O2 Fe1 116.6(5) . . ?
O4 C1 O1 126.6(8) . . ?
O4 C1 C2 119.6(8) . . ?
O1 C1 C2 113.8(7) . . ?
O3 C2 O2 125.4(8) . . ?
O3 C2 C1 121.9(8) . . ?
O2 C2 C1 112.8(7) . . ?
C3 O5 Fe1 114.3(6) . . ?
C4 O6 Fe1 117.8(5) . . ?
O8 C3 O5 126.0(9) . . ?
O8 C3 C4 119.4(8) . . ?
O5 C3 C4 114.4(8) . . ?
O7 C4 O6 125.5(9) . . ?
O7 C4 C3 120.6(9) . . ?
O6 C4 C3 113.8(7) . . ?
C4 O7 Na1 117.6(7) . . ?
C3 O8 Na1 113.2(7) . . ?
C5 O9 Fe1 116.1(5) . . ?
C6 O10 Fe1 116.2(5) . . ?
O12 C5 O9 126.2(8) . . ?
O12 C5 C6 120.3(9) . . ?
O9 C5 C6 113.4(7) . . ?
O11 C6 O10 126.4(9) . . ?
O11 C6 C5 119.2(9) . . ?
O10 C6 C5 114.3(7) . . ?
C5 O12 Na1 151.1(7) . 1_455 ?
O12 Na1 O13 96.4(4) 1_655 . ?
O12 Na1 O7 85.8(3) 1_655 . ?
O13 Na1 O7 102.1(4) . . ?
O12 Na1 O8 154.3(4) 1_655 . ?
O13 Na1 O8 89.3(4) . . ?
O7 Na1 O8 68.5(3) . . ?
O12 Na1 O14 74.1(5) 1_655 . ?
O13 Na1 O14 148.4(6) . . ?
O7 Na1 O14 107.0(6) . . ?
O8 Na1 O14 112.5(6) . . ?
O12 Na1 O15 84.4(5) 1_655 . ?
O13 Na1 O15 74.9(6) . . ?
O7 Na1 O15 169.3(6) . . ?
O8 Na1 O15 121.2(5) . . ?
O14 Na1 O15 74.3(7) . . ?
N3 Fe2 N5 93.5(2) . . ?
N3 Fe2 N1 94.4(2) . . ?
N5 Fe2 N1 93.1(2) . . ?
N3 Fe2 N6 174.9(2) . . ?
N5 Fe2 N6 82.6(2) . . ?
N1 Fe2 N6 89.2(2) . . ?
N3 Fe2 N4 82.6(2) . . ?
N5 Fe2 N4 92.3(2) . . ?
N1 Fe2 N4 173.9(2) . . ?
N6 Fe2 N4 94.2(2) . . ?
N3 Fe2 N2 90.4(2) . . ?
N5 Fe2 N2 174.4(2) . . ?
N1 Fe2 N2 82.6(2) . . ?
N6 Fe2 N2 93.7(2) . . ?
N4 Fe2 N2 92.1(2) . . ?
C7 N1 C18 116.8(6) . . ?
C7 N1 Fe2 130.1(5) . . ?
C18 N1 Fe2 113.0(5) . . ?
C16 N2 C17 116.9(6) . . ?
C16 N2 Fe2 130.3(5) . . ?
C17 N2 Fe2 112.9(5) . . ?
N1 C7 C8 122.1(7) . . ?
C9 C8 C7 121.0(8) . . ?
C8 C9 C10 118.7(7) . . ?
C18 C10 C9 117.7(7) . . ?
C18 C10 C11 118.8(8) . . ?
C9 C10 C11 123.5(8) . . ?
C12 C11 C10 120.0(8) . . ?
C11 C12 C13 122.8(8) . . ?
C14 C13 C12 126.3(8) . . ?
C14 C13 C17 115.9(8) . . ?
C12 C13 C17 117.8(7) . . ?
C15 C14 C13 120.6(8) . . ?
C14 C15 C16 119.5(8) . . ?
N2 C16 C15 122.7(8) . . ?
N2 C17 C13 124.3(7) . . ?
N2 C17 C18 115.8(6) . . ?
C13 C17 C18 119.8(7) . . ?
N1 C18 C10 123.7(7) . . ?
N1 C18 C17 115.5(6) . . ?
C10 C18 C17 120.7(7) . . ?
C19 N3 C30 117.1(6) . . ?
C19 N3 Fe2 129.9(5) . . ?
C30 N3 Fe2 112.9(4) . . ?
C28 N4 C29 117.4(6) . . ?
C28 N4 Fe2 130.4(5) . . ?
C29 N4 Fe2 112.1(4) . . ?
N3 C19 C20 122.9(7) . . ?
C21 C20 C19 119.5(7) . . ?
C20 C21 C22 120.0(7) . . ?
C30 C22 C21 116.5(7) . . ?
C30 C22 C23 118.2(7) . . ?
C21 C22 C23 125.3(7) . . ?
C24 C23 C22 121.3(7) . . ?
C23 C24 C25 120.7(8) . . ?
C29 C25 C26 117.0(7) . . ?
C29 C25 C24 118.9(7) . . ?
C26 C25 C24 124.2(7) . . ?
C27 C26 C25 118.8(7) . . ?
C26 C27 C28 120.3(7) . . ?
N4 C28 C27 122.9(7) . . ?
N4 C29 C25 123.5(7) . . ?
N4 C29 C30 116.2(6) . . ?
C25 C29 C30 120.3(6) . . ?
N3 C30 C22 123.8(6) . . ?
N3 C30 C29 115.7(6) . . ?
C22 C30 C29 120.5(6) . . ?
C31 N5 C42 116.3(6) . . ?
C31 N5 Fe2 130.8(5) . . ?
C42 N5 Fe2 112.9(4) . . ?
C40 N6 C41 117.8(6) . . ?
C40 N6 Fe2 129.8(5) . . ?
C41 N6 Fe2 112.4(5) . . ?
N5 C31 C32 124.0(7) . . ?
C31 C32 C33 119.6(8) . . ?
C32 C33 C34 119.2(8) . . ?
C42 C34 C33 117.2(7) . . ?
C42 C34 C35 117.5(8) . . ?
C33 C34 C35 125.2(8) . . ?
C36 C35 C34 122.2(8) . . ?
C35 C36 C37 120.7(7) . . ?
C38 C37 C41 117.2(8) . . ?
C38 C37 C36 124.0(8) . . ?
C41 C37 C36 118.8(8) . . ?
C39 C38 C37 119.2(8) . . ?
C38 C39 C40 119.9(8) . . ?
N6 C40 C39 122.0(8) . . ?
N6 C41 C37 123.8(7) . . ?
N6 C41 C42 116.8(6) . . ?
C37 C41 C42 119.3(7) . . ?
N5 C42 C34 123.7(7) . . ?
N5 C42 C41 115.0(6) . . ?
C34 C42 C41 121.3(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O6 1.993(6) . ?
Fe1 O2 2.002(5) . ?
Fe1 O1 2.006(6) . ?
Fe1 O10 2.016(6) . ?
Fe1 O9 2.017(5) . ?
Fe1 O5 2.044(6) . ?
O1 C1 1.274(10) . ?
O2 C2 1.297(9) . ?
C1 O4 1.226(10) . ?
C1 C2 1.561(11) . ?
C2 O3 1.203(9) . ?
O5 C3 1.278(10) . ?
O6 C4 1.244(10) . ?
C3 O8 1.226(11) . ?
C3 C4 1.551(13) . ?
C4 O7 1.227(10) . ?
O7 Na1 2.397(9) . ?
O8 Na1 2.537(9) . ?
O9 C5 1.281(10) . ?
O10 C6 1.267(10) . ?
C5 O12 1.236(10) . ?
C5 C6 1.553(12) . ?
C6 O11 1.213(10) . ?
O12 Na1 2.363(8) 1_455 ?
Na1 O12 2.363(8) 1_655 ?
Na1 O13 2.377(14) . ?
Na1 O14 2.82(2) . ?
Na1 O15 2.91(2) . ?
Fe2 N3 1.968(5) . ?
Fe2 N5 1.976(5) . ?
Fe2 N1 1.977(6) . ?
Fe2 N6 1.984(6) . ?
Fe2 N4 1.987(6) . ?
Fe2 N2 1.989(6) . ?
N1 C7 1.348(9) . ?
N1 C18 1.364(9) . ?
N2 C16 1.346(9) . ?
N2 C17 1.354(9) . ?
C7 C8 1.408(11) . ?
C8 C9 1.341(12) . ?
C9 C10 1.421(12) . ?
C10 C18 1.395(10) . ?
C10 C11 1.449(11) . ?
C11 C12 1.366(13) . ?
C12 C13 1.423(12) . ?
C13 C14 1.397(11) . ?
C13 C17 1.424(10) . ?
C14 C15 1.363(12) . ?
C15 C16 1.405(11) . ?
C17 C18 1.440(10) . ?
N3 C19 1.334(9) . ?
N3 C30 1.366(8) . ?
N4 C28 1.329(9) . ?
N4 C29 1.362(8) . ?
C19 C20 1.408(10) . ?
C20 C21 1.355(11) . ?
C21 C22 1.414(11) . ?
C22 C30 1.406(9) . ?
C22 C23 1.445(11) . ?
C23 C24 1.355(12) . ?
C24 C25 1.437(10) . ?
C25 C29 1.404(10) . ?
C25 C26 1.418(11) . ?
C26 C27 1.362(11) . ?
C27 C28 1.391(11) . ?
C29 C30 1.417(10) . ?
N5 C31 1.340(9) . ?
N5 C42 1.371(8) . ?
N6 C40 1.332(10) . ?
N6 C41 1.352(9) . ?
C31 C32 1.373(10) . ?
C32 C33 1.378(11) . ?
C33 C34 1.405(12) . ?
C34 C42 1.399(10) . ?
C34 C35 1.444(11) . ?
C35 C36 1.328(13) . ?
C36 C37 1.448(12) . ?
C37 C38 1.397(12) . ?
C37 C41 1.407(10) . ?
C38 C39 1.373(13) . ?
C39 C40 1.411(11) . ?
C41 C42 1.422(10) . ?
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_site_symmetry_A
O17 H10W O16 0.963(10) 2.07(4) 2.894(12) 142(5) .
O17 H9W O18 0.971(10) 2.62(9) 3.248(16) 123(7) 4_475
O17 H9W O20 0.971(10) 2.54(4) 3.45(3) 156(7) 4_575
O16 H8W O3 0.962(10) 1.945(18) 2.900(9) 172(7) .
O16 H7W O11 0.958(10) 1.89(4) 2.770(9) 151(7) 4_575
