#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:16:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/65/4346581.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_4346581
loop_
_publ_author_name
'Przyojski, Jacob A.'
'Kiewit, Monica L.'
'Fillman, Kathlyn L.'
'Arman, Hadi D.'
'Tonzetich, Zachary J.'
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Homoleptic transition metal complexes of the 7-azaindolide ligand
 featuring κ(1)-N1 coordination.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9637
_journal_page_last               9645
_journal_paper_doi               10.1021/acs.inorgchem.5b01732
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C36 H36 Fe N8 Na2 O2'
_chemical_formula_sum            'C36 H36 Fe N8 Na2 O2'
_chemical_formula_weight         714.56
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2013-11-14
_audit_creation_method           SHELXL-97
_audit_update_record
;
?

;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.704(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5754(18)
_cell_length_b                   27.961(5)
_cell_length_c                   13.640(3)
_cell_measurement_reflns_used    11915
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.4
_cell_volume                     3548.0(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23753
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.530
_refine_diff_density_rms         '0.070 ====END'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0479
_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)+(0.0440P)²+3.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                5610
_reflns_number_total             6612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01732_si_002.cif
_cod_data_source_block           Na2[Fe(AzaIn)4]-2THF
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4346581
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
Fe1 Fe 0.14279(3) 0.346972(13) 0.20151(3) 0.01778(12) Uani 1 1 d .
Na1 Na -0.08979(10) 0.43244(4) 0.19107(7) 0.0261(2) Uani 1 1 d .
N7 N -0.0612(2) 0.34382(8) 0.22513(16) 0.0216(5) Uani 1 1 d .
N3 N 0.2351(2) 0.28138(8) 0.22735(15) 0.0190(4) Uani 1 1 d .
N4 N 0.1541(2) 0.24482(8) 0.06391(15) 0.0224(5) Uani 1 1 d .
N1 N 0.2650(2) 0.39217(8) 0.30429(16) 0.0220(5) Uani 1 1 d .
N6 N -0.0491(2) 0.42735(8) 0.02683(16) 0.0232(5) Uani 1 1 d .
N5 N 0.1480(2) 0.37170(8) 0.06133(15) 0.0209(4) Uani 1 1 d .
C14 C 0.2298(2) 0.24405(9) 0.16111(18) 0.0182(5) Uani 1 1 d .
N2 N 0.1001(2) 0.45215(8) 0.33495(16) 0.0220(5) Uani 1 1 d .
C21 C 0.0623(3) 0.40529(9) 0.00169(19) 0.0203(5) Uani 1 1 d .
C7 C 0.2300(3) 0.43057(9) 0.35615(18) 0.0196(5) Uani 1 1 d .
N8 N -0.1864(2) 0.30469(8) 0.07190(16) 0.0237(5) Uani 1 1 d .
C10 C 0.3110(2) 0.20403(9) 0.20883(19) 0.0208(5) Uani 1 1 d .
C28 C -0.1765(2) 0.31927(10) 0.16767(19) 0.0207(5) Uani 1 1 d .
C22 C -0.0964(3) 0.35037(10) 0.3186(2) 0.0238(6) Uani 1 1 d .
H22A H -0.0190 0.3472 0.3797 0.029 Uiso 1 1 calc R
O1 O -0.12757(19) 0.18446(8) 0.31366(14) 0.0310(5) Uani 1 1 d .
C9 C 0.3681(3) 0.21861(10) 0.31046(19) 0.0223(5) Uani 1 1 d .
H9A H 0.4263 0.2008 0.3618 0.027 Uiso 1 1 calc R
C1 C 0.4076(3) 0.38312(10) 0.34949(19) 0.0236(5) Uani 1 1 d .
H1A H 0.4605 0.3590 0.3282 0.028 Uiso 1 1 calc R
C17 C 0.1057(3) 0.41264(10) -0.09016(19) 0.0227(5) Uani 1 1 d .
C8 C 0.3195(3) 0.26427(10) 0.31694(18) 0.0213(5) Uani 1 1 d .
H8A H 0.3412 0.2821 0.3762 0.026 Uiso 1 1 calc R
C24 C -0.2831(3) 0.31045(10) 0.22380(19) 0.0221(5) Uani 1 1 d .
C3 C 0.3489(3) 0.44453(10) 0.43536(19) 0.0226(5) Uani 1 1 d .
C15 C 0.2472(3) 0.35848(10) 0.0063(2) 0.0231(5) Uani 1 1 d .
H15A H 0.3199 0.3362 0.0287 0.028 Uiso 1 1 calc R
O2 O 0.6852(2) 0.46171(8) 0.16950(17) 0.0369(5) Uani 1 1 d .
C6 C 0.0877(3) 0.48885(10) 0.3959(2) 0.0251(6) Uani 1 1 d .
H6A H -0.0003 0.5046 0.3840 0.030 Uiso 1 1 calc R
C16 C 0.2264(3) 0.38167(10) -0.0842(2) 0.0257(6) Uani 1 1 d .
H16A H 0.2801 0.3781 -0.1323 0.031 Uiso 1 1 calc R
C2 C 0.4634(3) 0.41291(10) 0.4283(2) 0.0251(6) Uani 1 1 d .
H2A H 0.5563 0.4127 0.4689 0.030 Uiso 1 1 calc R
C23 C -0.2277(3) 0.33144(10) 0.32024(19) 0.0247(6) Uani 1 1 d .
H23A H -0.2720 0.3322 0.3739 0.030 Uiso 1 1 calc R
C20 C -0.1227(3) 0.45745(10) -0.0427(2) 0.0277(6) Uani 1 1 d .
H20A H -0.2007 0.4733 -0.0281 0.033 Uiso 1 1 calc R
C11 C 0.3161(3) 0.16316(11) 0.1509(2) 0.0282(6) Uani 1 1 d .
H11A H 0.3691 0.1365 0.1783 0.034 Uiso 1 1 calc R
C4 C 0.3298(3) 0.48262(11) 0.4969(2) 0.0278(6) Uani 1 1 d .
H4A H 0.4037 0.4926 0.5504 0.033 Uiso 1 1 calc R
C27 C -0.3065(3) 0.28075(11) 0.0293(2) 0.0285(6) Uani 1 1 d .
H27A H -0.3175 0.2702 -0.0368 0.034 Uiso 1 1 calc R
C26 C -0.4169(3) 0.27049(11) 0.0778(2) 0.0308(6) Uani 1 1 d .
H26A H -0.4974 0.2535 0.0440 0.037 Uiso 1 1 calc R
C19 C -0.0910(3) 0.46670(11) -0.1356(2) 0.0297(6) Uani 1 1 d .
H19A H -0.1473 0.4879 -0.1807 0.036 Uiso 1 1 calc R
C13 C 0.1622(3) 0.20446(11) 0.0121(2) 0.0285(6) Uani 1 1 d .
H13A H 0.1122 0.2037 -0.0552 0.034 Uiso 1 1 calc R
C25 C -0.4065(3) 0.28550(11) 0.1750(2) 0.0273(6) Uani 1 1 d .
H25A H -0.4795 0.2792 0.2076 0.033 Uiso 1 1 calc R
C18 C 0.0246(3) 0.44419(10) -0.1603(2) 0.0262(6) Uani 1 1 d .
H18A H 0.0475 0.4499 -0.2218 0.031 Uiso 1 1 calc R
C5 C 0.1970(3) 0.50520(11) 0.4760(2) 0.0304(6) Uani 1 1 d .
H5A H 0.1808 0.5310 0.5149 0.036 Uiso 1 1 calc R
C35 C 0.4327(3) 0.46302(11) 0.1167(2) 0.0327(7) Uani 1 1 d .
H35A H 0.3493 0.4449 0.1239 0.039 Uiso 1 1 calc R
H35B H 0.4109 0.4788 0.0515 0.039 Uiso 1 1 calc R
C34 C 0.4783(3) 0.49879(12) 0.2018(2) 0.0352(7) Uani 1 1 d .
H34A H 0.4273 0.5288 0.1859 0.042 Uiso 1 1 calc R
H34B H 0.4617 0.4864 0.2645 0.042 Uiso 1 1 calc R
C12 C 0.2391(3) 0.16382(11) 0.0508(2) 0.0325(6) Uani 1 1 d .
H12A H 0.2391 0.1372 0.0099 0.039 Uiso 1 1 calc R
C33 C 0.6369(3) 0.50491(14) 0.2082(3) 0.0428(8) Uani 1 1 d .
H33A H 0.6530 0.5322 0.1685 0.051 Uiso 1 1 calc R
H33B H 0.6886 0.5100 0.2777 0.051 Uiso 1 1 calc R
C32 C -0.0630(3) 0.19442(13) 0.2308(2) 0.0394(8) Uani 1 1 d .
H32A H 0.0410 0.1947 0.2534 0.047 Uiso 1 1 calc R
H32B H -0.0945 0.2253 0.2011 0.047 Uiso 1 1 calc R
C29 C -0.2592(3) 0.15994(13) 0.2752(2) 0.0391(8) Uani 1 1 d .
H29A H -0.3398 0.1815 0.2709 0.047 Uiso 1 1 calc R
H29B H -0.2690 0.1336 0.3192 0.047 Uiso 1 1 calc R
C36 C 0.5634(3) 0.43117(12) 0.1288(3) 0.0414(8) Uani 1 1 d .
H36A H 0.5589 0.4050 0.1746 0.050 Uiso 1 1 calc R
H36B H 0.5699 0.4181 0.0642 0.050 Uiso 1 1 calc R
C31 C -0.1110(5) 0.15543(15) 0.1564(3) 0.0619(12) Uani 1 1 d .
H31A H -0.0450 0.1286 0.1696 0.074 Uiso 1 1 calc R
H31B H -0.1182 0.1667 0.0881 0.074 Uiso 1 1 calc R
C30 C -0.2564(4) 0.14146(16) 0.1713(3) 0.0570(10) Uani 1 1 d .
H30A H -0.2683 0.1070 0.1680 0.068 Uiso 1 1 calc R
H30B H -0.3323 0.1560 0.1201 0.068 Uiso 1 1 calc R
Na2 Na 0.00941(10) 0.69714(4) 0.02528(7) 0.0256(2) 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
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'
Na Na 0.0362 0.0249 '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
N3 Fe1 N1 106.58(9) . .
N3 Fe1 N5 111.21(8) . .
N1 Fe1 N5 107.24(9) . .
N3 Fe1 N7 108.96(8) . .
N1 Fe1 N7 109.31(8) . .
N5 Fe1 N7 113.30(8) . .
N3 Fe1 Na1 159.80(6) . .
N1 Fe1 Na1 81.36(6) . .
N5 Fe1 Na1 83.02(6) . .
N7 Fe1 Na1 51.02(7) . .
N3 Fe1 Na2 84.45(6) . 3_565
N1 Fe1 Na2 157.32(6) . 3_565
N5 Fe1 Na2 50.10(7) . 3_565
N7 Fe1 Na2 84.65(6) . 3_565
Na1 Fe1 Na2 95.01(3) . 3_565
O2 Na1 N6 105.33(9) 1_455 .
O2 Na1 N2 122.51(9) 1_455 .
N6 Na1 N2 121.64(8) . .
O2 Na1 N7 116.00(8) 1_455 .
N6 Na1 N7 94.60(8) . .
N2 Na1 N7 92.68(8) . .
O2 Na1 C22 102.12(8) 1_455 .
N6 Na1 C22 123.64(9) . .
N2 Na1 C22 79.09(8) . .
N7 Na1 C22 29.11(7) . .
O2 Na1 Fe1 153.63(7) 1_455 .
N6 Na1 Fe1 74.47(6) . .
N2 Na1 Fe1 75.79(6) . .
N7 Na1 Fe1 39.28(5) . .
C22 Na1 Fe1 60.11(5) . .
C28 N7 C22 104.4(2) . .
C28 N7 Fe1 126.59(16) . .
C22 N7 Fe1 125.29(17) . .
C28 N7 Na1 110.32(16) . .
C22 N7 Na1 90.01(16) . .
Fe1 N7 Na1 89.70(8) . .
C14 N3 C8 104.0(2) . .
C14 N3 Fe1 128.71(17) . .
C8 N3 Fe1 127.30(17) . .
C13 N4 C14 114.7(2) . .
C13 N4 Na2 114.63(17) . 3_565
C14 N4 Na2 130.31(18) . 3_565
C7 N1 C1 104.5(2) . .
C7 N1 Fe1 132.08(17) . .
C1 N1 Fe1 122.60(18) . .
C20 N6 C21 115.1(2) . .
C20 N6 Na1 117.13(17) . .
C21 N6 Na1 125.95(17) . .
C21 N5 C15 104.4(2) . .
C21 N5 Fe1 129.74(16) . .
C15 N5 Fe1 125.80(17) . .
C21 N5 Na2 92.12(15) . 3_565
C15 N5 Na2 87.35(15) . 3_565
Fe1 N5 Na2 92.03(8) . 3_565
N4 C14 N3 124.1(2) . .
N4 C14 C10 124.5(2) . .
N3 C14 C10 111.4(2) . .
C6 N2 C7 114.9(2) . .
C6 N2 Na1 121.35(17) . .
C7 N2 Na1 123.55(17) . .
N6 C21 N5 124.0(2) . .
N6 C21 C17 124.9(2) . .
N5 C21 C17 111.1(2) . .
N6 C21 Na2 107.59(16) . 3_565
N5 C21 Na2 60.01(13) . 3_565
C17 C21 Na2 97.94(17) . 3_565
N2 C7 N1 124.4(2) . .
N2 C7 C3 124.7(2) . .
N1 C7 C3 110.9(2) . .
C27 N8 C28 115.3(2) . .
C27 N8 Na2 113.46(17) . 3_565
C28 N8 Na2 130.39(17) . 3_565
C11 C10 C9 136.8(3) . .
C11 C10 C14 118.1(2) . .
C9 C10 C14 105.1(2) . .
N8 C28 N7 124.3(2) . .
N8 C28 C24 124.7(2) . .
N7 C28 C24 111.0(2) . .
C23 C22 N7 112.5(2) . .
C23 C22 Na1 117.93(19) . .
N7 C22 Na1 60.88(14) . .
C23 C22 H22A 117.6 . .
N7 C22 H22A 117.6 . .
Na1 C22 H22A 117.6 . .
C29 O1 C32 108.2(2) . .
C29 O1 Na2 129.32(17) . 2_545
C32 O1 Na2 121.79(17) . 2_545
C8 C9 C10 105.8(2) . .
C8 C9 H9A 127.1 . .
C10 C9 H9A 127.1 . .
C2 C1 N1 113.6(2) . .
C2 C1 H1A 123.2 . .
N1 C1 H1A 123.2 . .
C18 C17 C21 117.6(2) . .
C18 C17 C16 137.2(2) . .
C21 C17 C16 105.2(2) . .
C9 C8 N3 113.7(2) . .
C9 C8 H8A 123.1 . .
N3 C8 H8A 123.1 . .
C25 C24 C23 137.2(2) . .
C25 C24 C28 117.4(2) . .
C23 C24 C28 105.4(2) . .
C4 C3 C7 118.1(2) . .
C4 C3 C2 136.5(3) . .
C7 C3 C2 105.5(2) . .
C16 C15 N5 112.9(2) . .
C16 C15 Na2 100.75(18) . 3_565
N5 C15 Na2 63.45(13) . 3_565
C16 C15 H15A 123.6 . .
N5 C15 H15A 123.6 . .
Na2 C15 H15A 103.6 3_565 .
C33 O2 C36 109.7(2) . .
C33 O2 Na1 129.55(18) . 1_655
C36 O2 Na1 119.59(18) . 1_655
N2 C6 C5 125.0(2) . .
N2 C6 H6A 117.5 . .
C5 C6 H6A 117.5 . .
C15 C16 C17 106.4(2) . .
C15 C16 H16A 126.8 . .
C17 C16 H16A 126.8 . .
C1 C2 C3 105.5(2) . .
C1 C2 H2A 127.2 . .
C3 C2 H2A 127.2 . .
C22 C23 C24 106.7(2) . .
C22 C23 H23A 126.7 . .
C24 C23 H23A 126.7 . .
N6 C20 C19 124.7(2) . .
N6 C20 H20A 117.7 . .
C19 C20 H20A 117.7 . .
C12 C11 C10 117.6(3) . .
C12 C11 H11A 121.2 . .
C10 C11 H11A 121.2 . .
C5 C4 C3 117.9(2) . .
C5 C4 H4A 121.1 . .
C3 C4 H4A 121.1 . .
N8 C27 C26 124.3(3) . .
N8 C27 H27A 117.9 . .
C26 C27 H27A 117.9 . .
C25 C26 C27 120.2(3) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C18 C19 C20 119.7(3) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
N4 C13 C12 125.4(3) . .
N4 C13 H13A 117.3 . .
C12 C13 H13A 117.3 . .
C26 C25 C24 118.2(2) . .
C26 C25 H25A 120.9 . .
C24 C25 H25A 120.9 . .
C19 C18 C17 118.0(2) . .
C19 C18 H18A 121.0 . .
C17 C18 H18A 121.0 . .
C4 C5 C6 119.5(3) . .
C4 C5 H5A 120.3 . .
C6 C5 H5A 120.3 . .
C36 C35 C34 102.9(2) . .
C36 C35 H35A 111.2 . .
C34 C35 H35A 111.2 . .
C36 C35 H35B 111.2 . .
C34 C35 H35B 111.2 . .
H35A C35 H35B 109.1 . .
C33 C34 C35 102.9(2) . .
C33 C34 H34A 111.2 . .
C35 C34 H34A 111.2 . .
C33 C34 H34B 111.2 . .
C35 C34 H34B 111.2 . .
H34A C34 H34B 109.1 . .
C13 C12 C11 119.6(3) . .
C13 C12 H12A 120.2 . .
C11 C12 H12A 120.2 . .
O2 C33 C34 106.9(3) . .
O2 C33 H33A 110.3 . .
C34 C33 H33A 110.3 . .
O2 C33 H33B 110.3 . .
C34 C33 H33B 110.3 . .
H33A C33 H33B 108.6 . .
O1 C32 C31 105.9(3) . .
O1 C32 H32A 110.6 . .
C31 C32 H32A 110.6 . .
O1 C32 H32B 110.6 . .
C31 C32 H32B 110.6 . .
H32A C32 H32B 108.7 . .
O1 C29 C30 107.4(3) . .
O1 C29 H29A 110.2 . .
C30 C29 H29A 110.2 . .
O1 C29 H29B 110.2 . .
C30 C29 H29B 110.2 . .
H29A C29 H29B 108.5 . .
O2 C36 C35 105.4(3) . .
O2 C36 H36A 110.7 . .
C35 C36 H36A 110.7 . .
O2 C36 H36B 110.7 . .
C35 C36 H36B 110.7 . .
H36A C36 H36B 108.8 . .
C32 C31 C30 104.2(3) . .
C32 C31 H31A 110.9 . .
C30 C31 H31A 110.9 . .
C32 C31 H31B 110.9 . .
C30 C31 H31B 110.9 . .
H31A C31 H31B 108.9 . .
C31 C30 C29 105.1(3) . .
C31 C30 H30A 110.7 . .
C29 C30 H30A 110.7 . .
C31 C30 H30B 110.7 . .
C29 C30 H30B 110.7 . .
H30A C30 H30B 108.8 . .
O1 Na2 N4 136.47(9) 2 3_565
O1 Na2 N8 106.27(8) 2 3_565
N4 Na2 N8 101.45(8) 3_565 3_565
O1 Na2 N5 115.99(9) 2 3_565
N4 Na2 N5 91.88(8) 3_565 3_565
N8 Na2 N5 98.37(8) 3_565 3_565
O1 Na2 C15 106.11(8) 2 3_565
N4 Na2 C15 81.70(8) 3_565 3_565
N8 Na2 C15 127.15(9) 3_565 3_565
N5 Na2 C15 29.20(7) 3_565 3_565
O1 Na2 C21 90.98(8) 2 3_565
N4 Na2 C21 119.55(8) 3_565 3_565
N8 Na2 C21 94.86(8) 3_565 3_565
N5 Na2 C21 27.86(7) 3_565 3_565
C15 Na2 C21 44.34(7) 3_565 3_565
O1 Na2 Fe1 149.08(7) 2 3_565
N4 Na2 Fe1 71.78(6) 3_565 3_565
N8 Na2 Fe1 71.81(6) 3_565 3_565
N5 Na2 Fe1 37.88(5) 3_565 3_565
C15 Na2 Fe1 59.07(6) 3_565 3_565
C21 Na2 Fe1 59.08(5) 3_565 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.030(2) .
Fe1 N1 2.038(2) .
Fe1 N5 2.045(2) .
Fe1 N7 2.055(2) .
Fe1 Na1 3.2466(11) .
Fe1 Na2 3.3285(12) 3_565
Na1 O2 2.258(2) 1_455
Na1 N6 2.367(2) .
Na1 N2 2.402(2) .
Na1 N7 2.524(3) .
Na1 C22 2.889(3) .
N7 C28 1.377(3) .
N7 C22 1.406(3) .
N3 C14 1.373(3) .
N3 C8 1.381(3) .
N4 C13 1.344(4) .
N4 C14 1.352(3) .
N4 Na2 2.380(2) 3_565
N1 C7 1.370(3) .
N1 C1 1.382(3) .
N6 C20 1.337(3) .
N6 C21 1.345(3) .
N5 C21 1.379(3) .
N5 C15 1.394(3) .
N5 Na2 2.555(2) 3_565
C14 C10 1.429(4) .
N2 C6 1.344(3) .
N2 C7 1.351(3) .
C21 C17 1.425(3) .
C21 Na2 2.948(3) 3_565
C7 C3 1.426(4) .
N8 C27 1.339(3) .
N8 C28 1.350(3) .
N8 Na2 2.386(2) 3_565
C10 C11 1.397(4) .
C10 C9 1.424(4) .
C28 C24 1.435(3) .
C22 C23 1.369(4) .
C22 H22A 0.9800 .
O1 C29 1.422(3) .
O1 C32 1.439(3) .
O1 Na2 2.248(2) 2_545
C9 C8 1.369(4) .
C9 H9A 0.9300 .
C1 C2 1.365(4) .
C1 H1A 0.9300 .
C17 C18 1.394(4) .
C17 C16 1.431(4) .
C8 H8A 0.9300 .
C24 C25 1.397(4) .
C24 C23 1.423(4) .
C3 C4 1.395(4) .
C3 C2 1.429(4) .
C15 C16 1.366(4) .
C15 Na2 2.853(3) 3_565
C15 H15A 0.9300 .
O2 C33 1.438(4) .
O2 C36 1.446(4) .
O2 Na1 2.258(2) 1_655
C6 C5 1.399(4) .
C6 H6A 0.9300 .
C16 H16A 0.9300 .
C2 H2A 0.9300 .
C23 H23A 0.9300 .
C20 C19 1.396(4) .
C20 H20A 0.9300 .
C11 C12 1.390(4) .
C11 H11A 0.9300 .
C4 C5 1.387(4) .
C4 H4A 0.9300 .
C27 C26 1.404(4) .
C27 H27A 0.9300 .
C26 C25 1.371(4) .
C26 H26A 0.9300 .
C19 C18 1.382(4) .
C19 H19A 0.9300 .
C13 C12 1.388(4) .
C13 H13A 0.9300 .
C25 H25A 0.9300 .
C18 H18A 0.9300 .
C5 H5A 0.9300 .
C35 C36 1.513(4) .
C35 C34 1.516(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C34 C33 1.509(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C12 H12A 0.9300 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C32 C31 1.486(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C29 C30 1.515(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C31 C30 1.505(6) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
Na2 O1 2.248(2) 2
Na2 N4 2.380(2) 3_565
Na2 N8 2.386(2) 3_565
Na2 N5 2.555(2) 3_565
Na2 C15 2.853(3) 3_565
Na2 C21 2.948(3) 3_565
Na2 Fe1 3.3285(12) 3_565
