#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:59:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179357 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325461.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_4325461
loop_
_publ_author_name
'Lihong Li'
'Jan M. Becker'
'Laura E. N. Allan'
'Guy J. Clarkson'
'Scott S. Turner'
'Peter Scott'
_publ_section_title
;
 Structural and Electronic Modulation of Magnetic Properties in a Family
 of Chiral Iron Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5925
_journal_page_last               5935
_journal_paper_doi               10.1021/ic102291r
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C44 H42 Fe N6 O2'
_chemical_formula_weight         742.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 121.146(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8700(6)
_cell_length_b                   11.5749(2)
_cell_length_c                   14.8955(3)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      61.95
_cell_measurement_theta_min      3.47
_cell_volume                     3964.96(19)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6483
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         62.04
_diffrn_reflns_theta_min         3.47
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    3.393
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 1704 Friedel pairs'
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                4417
_reflns_number_total             4934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102291r_si_001_2.cif
_cod_data_source_block           ll22
_cod_original_cell_volume        3964.96(16)
_cod_database_code               4325461
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 1.0000 0.96099(6) 1.5000 0.01736(18) Uani 1 2 d S
O1 O 0.91885(8) 0.9617(2) 1.37629(15) 0.0203(5) Uani 1 1 d .
C1 C 0.89731(13) 0.9688(3) 1.2765(2) 0.0214(7) Uani 1 1 d .
N1 n 1.02832(11) 0.9569(3) 1.38785(19) 0.0225(6) Uani 1 1 d .
C2 C 0.83680(15) 0.9805(3) 1.2085(3) 0.0306(8) Uani 1 1 d .
H2A H 0.8128 0.9843 1.2379 0.037 Uiso 1 1 calc R
N2 n 1.0000 0.7686(4) 1.5000 0.0176(9) Uani 1 2 d S
C3 C 0.81089(16) 0.9869(3) 1.1008(3) 0.0368(10) Uani 1 1 d .
H3A H 0.7699 0.9943 1.0581 0.044 Uiso 1 1 calc R
N3 n 1.0000 0.1544(4) 1.5000 0.0218(9) Uani 1 2 d S
C4 C 0.84452(16) 0.9824(4) 1.0545(3) 0.0392(10) Uani 1 1 d .
H4A H 0.8269 0.9872 0.9805 0.047 Uiso 1 1 calc R
C5 C 0.90395(15) 0.9707(4) 1.1186(2) 0.0348(9) Uani 1 1 d .
H5A H 0.9270 0.9665 1.0873 0.042 Uiso 1 1 calc R
C6 C 0.93168(13) 0.9650(3) 1.2283(2) 0.0240(7) Uani 1 1 d .
C7 C 0.99419(14) 0.9565(3) 1.2869(2) 0.0259(7) Uani 1 1 d .
H7A H 1.0124 0.9498 1.2469 0.031 Uiso 1 1 calc R
C8 C 1.09140(14) 0.9551(3) 1.4277(2) 0.0280(8) Uani 1 1 d .
H8A H 1.1112 0.9482 1.5057 0.034 Uiso 1 1 calc R
C9 C 1.10989(18) 1.0720(4) 1.4063(3) 0.0438(10) Uani 1 1 d .
H9A H 1.0937 1.1342 1.4282 0.066 Uiso 1 1 calc R
H9B H 1.0954 1.0792 1.3312 0.066 Uiso 1 1 calc R
H9C H 1.1524 1.0773 1.4459 0.066 Uiso 1 1 calc R
C10 C 1.11099(14) 0.8505(4) 1.3910(2) 0.0265(8) Uani 1 1 d .
C11 C 1.08654(16) 0.7424(3) 1.3832(3) 0.0336(9) Uani 1 1 d .
H11A H 1.0551 0.7350 1.3948 0.040 Uiso 1 1 calc R
C12 C 1.10734(17) 0.6450(3) 1.3587(3) 0.0361(9) Uani 1 1 d .
H12A H 1.0901 0.5719 1.3539 0.043 Uiso 1 1 calc R
C13 C 1.15302(16) 0.6537(4) 1.3412(3) 0.0398(10) Uani 1 1 d .
H13A H 1.1676 0.5871 1.3252 0.048 Uiso 1 1 calc R
C14 C 1.17689(15) 0.7612(4) 1.3476(3) 0.0414(11) Uani 1 1 d .
H14A H 1.2083 0.7688 1.3358 0.050 Uiso 1 1 calc R
C15 C 1.15545(14) 0.8576(4) 1.3710(3) 0.0353(9) Uani 1 1 d .
H15A H 1.1719 0.9310 1.3733 0.042 Uiso 1 1 calc R
C16 C 0.95862(15) 0.7073(3) 1.4186(3) 0.0236(8) Uani 1 1 d .
H16A H 0.9288 0.7486 1.3606 0.028 Uiso 1 1 calc R
C17 C 0.95689(15) 0.5877(3) 1.4143(3) 0.0233(8) Uani 1 1 d .
H17A H 0.9270 0.5489 1.3543 0.028 Uiso 1 1 calc R
C18 C 1.0000 0.5246(4) 1.5000 0.0212(12) Uani 1 2 d S
C19 C 1.0000 0.3971(4) 1.5000 0.0191(11) Uani 1 2 d S
C20 C 0.94888(15) 0.3337(3) 1.4446(3) 0.0234(8) Uani 1 1 d .
H20A H 0.9127 0.3726 1.4054 0.028 Uiso 1 1 calc R
C21 C 0.95057(15) 0.2152(3) 1.4462(3) 0.0223(8) Uani 1 1 d .
H21A H 0.9150 0.1741 1.4074 0.027 Uiso 1 1 calc R
Fe2 Fe 1.0000 0.36442(6) 1.0000 0.01866(19) Uani 1 2 d S
O2 O 0.94196(9) 0.3614(2) 0.84570(16) 0.0277(5) Uani 1 1 d .
N4 n 0.92631(11) 0.3765(2) 1.0210(2) 0.0265(6) Uani 1 1 d .
N5 n 1.0000 0.5580(4) 1.0000 0.0195(9) Uani 1 2 d S
N6 n 1.0000 1.1712(4) 1.0000 0.0195(9) Uani 1 2 d S
C22 C 0.88556(13) 0.3565(3) 0.7903(3) 0.0276(8) Uani 1 1 d .
C23 C 0.85665(16) 0.3404(3) 0.6803(3) 0.0340(9) Uani 1 1 d .
H23A H 0.8792 0.3305 0.6484 0.041 Uiso 1 1 calc R
C24 C 0.79696(17) 0.3386(4) 0.6182(3) 0.0419(11) Uani 1 1 d .
H24A H 0.7790 0.3287 0.5445 0.050 Uiso 1 1 calc R
C25 C 0.76321(16) 0.3511(4) 0.6624(3) 0.0439(10) Uani 1 1 d .
H25A H 0.7220 0.3522 0.6194 0.053 Uiso 1 1 calc R
C26 C 0.78978(15) 0.3620(4) 0.7692(3) 0.0402(9) Uani 1 1 d .
H26A H 0.7662 0.3678 0.7994 0.048 Uiso 1 1 calc R
C27 C 0.85024(14) 0.3650(3) 0.8354(2) 0.0292(7) Uani 1 1 d .
C28 C 0.87278(14) 0.3777(3) 0.9465(3) 0.0304(8) Uani 1 1 d .
H28A H 0.8448 0.3881 0.9667 0.036 Uiso 1 1 calc R
C29 C 0.94033(15) 0.3894(3) 1.1322(3) 0.0303(9) Uani 1 1 d .
H29A H 0.9791 0.4283 1.1718 0.036 Uiso 1 1 calc R
C30 C 0.94812(18) 0.2702(4) 1.1790(3) 0.0432(10) Uani 1 1 d .
H30A H 0.9586 0.2769 1.2524 0.065 Uiso 1 1 calc R
H30B H 0.9791 0.2295 1.1757 0.065 Uiso 1 1 calc R
H30C H 0.9117 0.2268 1.1394 0.065 Uiso 1 1 calc R
C31 C 0.89789(14) 0.4665(4) 1.1414(2) 0.0293(8) Uani 1 1 d .
C32 C 0.90190(17) 0.5878(3) 1.1331(3) 0.0352(9) Uani 1 1 d .
H32A H 0.9314 0.6188 1.1229 0.042 Uiso 1 1 calc R
C33 C 0.86350(16) 0.6613(3) 1.1397(3) 0.0352(9) Uani 1 1 d .
H33A H 0.8664 0.7423 1.1332 0.042 Uiso 1 1 calc R
C34 C 0.82052(18) 0.6169(4) 1.1557(3) 0.0429(11) Uani 1 1 d .
H34A H 0.7942 0.6677 1.1606 0.052 Uiso 1 1 calc R
C35 C 0.81624(15) 0.5009(4) 1.1641(3) 0.0369(10) Uani 1 1 d .
H35A H 0.7868 0.4708 1.1749 0.044 Uiso 1 1 calc R
C36 C 0.85475(15) 0.4255(3) 1.1571(3) 0.0334(9) Uani 1 1 d .
H36A H 0.8512 0.3447 1.1633 0.040 Uiso 1 1 calc R
C37 C 1.03720(16) 0.6179(3) 1.0845(3) 0.0303(9) Uani 1 1 d .
H37A H 1.0644 0.5769 1.1458 0.036 Uiso 1 1 calc R
C38 C 1.03803(16) 0.7372(3) 1.0874(3) 0.0324(9) Uani 1 1 d .
H38A H 1.0651 0.7759 1.1503 0.039 Uiso 1 1 calc R
C39 C 1.0000 0.8007(4) 1.0000 0.0187(11) Uani 1 2 d S
C40 C 1.0000 0.9285(4) 1.0000 0.0180(11) Uani 1 2 d S
C41 C 1.04915(14) 0.9912(3) 1.0703(2) 0.0216(8) Uani 1 1 d .
H41A H 1.0837 0.9523 1.1203 0.026 Uiso 1 1 calc R
C42 C 1.04735(15) 1.1107(3) 1.0668(3) 0.0227(8) Uani 1 1 d .
H42A H 1.0816 1.1520 1.1144 0.027 Uiso 1 1 calc R
N7 n 0.69600(15) 0.7652(4) 0.6906(3) 0.0591(11) Uani 1 1 d .
C43 C 0.73532(19) 0.7354(4) 0.7664(4) 0.0448(11) Uani 1 1 d .
C44 C 0.7877(2) 0.6998(5) 0.8634(3) 0.0709(15) Uani 1 1 d .
H44A H 0.7933 0.6164 0.8616 0.106 Uiso 1 1 calc R
H44B H 0.7836 0.7184 0.9234 0.106 Uiso 1 1 calc R
H44C H 0.8215 0.7408 0.8703 0.106 Uiso 1 1 calc R
N8 n 0.69515(15) 0.5233(3) 1.2164(3) 0.0527(10) Uani 1 1 d .
C45 C 0.73773(18) 0.5393(4) 1.2916(3) 0.0427(11) Uani 1 1 d .
C46 C 0.79275(19) 0.5558(5) 1.3897(3) 0.0634(14) Uani 1 1 d .
H46A H 0.7875 0.5394 1.4488 0.095 Uiso 1 1 calc R
H46B H 0.8057 0.6359 1.3942 0.095 Uiso 1 1 calc R
H46C H 0.8220 0.5033 1.3920 0.095 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 O1 179.52(14) 2_758 .
O1 Fe1 N1 86.55(8) 2_758 2_758
O1 Fe1 N1 93.46(8) . 2_758
O1 Fe1 N1 93.46(8) 2_758 .
O1 Fe1 N1 86.55(8) . .
N1 Fe1 N1 177.50(16) 2_758 .
O1 Fe1 N2 90.24(7) 2_758 .
O1 Fe1 N2 90.24(7) . .
N1 Fe1 N2 88.75(8) 2_758 .
N1 Fe1 N2 88.75(8) . .
O1 Fe1 N3 89.76(7) 2_758 1_565
O1 Fe1 N3 89.76(7) . 1_565
N1 Fe1 N3 91.25(8) 2_758 1_565
N1 Fe1 N3 91.25(8) . 1_565
N2 Fe1 N3 180.000(3) . 1_565
C1 O1 Fe1 133.51(19) . .
O1 C1 C2 119.9(3) . .
O1 C1 C6 123.6(3) . .
C2 C1 C6 116.5(3) . .
C7 N1 C8 116.3(2) . .
C7 N1 Fe1 125.2(2) . .
C8 N1 Fe1 118.54(18) . .
C3 C2 C1 122.8(3) . .
C3 C2 H2A 118.6 . .
C1 C2 H2A 118.6 . .
C16 N2 C16 116.4(4) . 2_758
C16 N2 Fe1 121.8(2) . .
C16 N2 Fe1 121.8(2) 2_758 .
C2 C3 C4 120.4(3) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C21 N3 C21 116.8(4) 2_758 .
C21 N3 Fe1 121.6(2) 2_758 1_545
C21 N3 Fe1 121.6(2) . 1_545
C5 C4 C3 118.4(3) . .
C5 C4 H4A 120.8 . .
C3 C4 H4A 120.8 . .
C4 C5 C6 122.6(3) . .
C4 C5 H5A 118.7 . .
C6 C5 H5A 118.7 . .
C5 C6 C1 119.3(3) . .
C5 C6 C7 117.3(3) . .
C1 C6 C7 123.4(3) . .
N1 C7 C6 127.4(3) . .
N1 C7 H7A 116.3 . .
C6 C7 H7A 116.3 . .
N1 C8 C10 113.7(3) . .
N1 C8 C9 109.4(3) . .
C10 C8 C9 114.6(3) . .
N1 C8 H8A 106.1 . .
C10 C8 H8A 106.1 . .
C9 C8 H8A 106.1 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 117.5(4) . .
C15 C10 C8 121.9(4) . .
C11 C10 C8 120.5(3) . .
C12 C11 C10 121.1(3) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
C13 C12 C11 120.5(4) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C14 C13 C12 118.6(4) . .
C14 C13 H13A 120.7 . .
C12 C13 H13A 120.7 . .
C13 C14 C15 120.4(4) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
C10 C15 C14 121.9(4) . .
C10 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
N2 C16 C17 124.1(4) . .
N2 C16 H16A 118.0 . .
C17 C16 H16A 118.0 . .
C16 C17 C18 119.0(4) . .
C16 C17 H17A 120.5 . .
C18 C17 H17A 120.5 . .
C17 C18 C17 117.4(5) 2_758 .
C17 C18 C19 121.3(2) 2_758 .
C17 C18 C19 121.3(2) . .
C20 C19 C20 116.4(4) . 2_758
C20 C19 C18 121.8(2) . .
C20 C19 C18 121.8(2) 2_758 .
C21 C20 C19 120.2(3) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
N3 C21 C20 123.2(3) . .
N3 C21 H21A 118.4 . .
C20 C21 H21A 118.4 . .
O2 Fe2 O2 177.98(15) 2_757 .
O2 Fe2 N4 86.54(9) 2_757 2_757
O2 Fe2 N4 93.59(9) . 2_757
O2 Fe2 N4 93.59(9) 2_757 .
O2 Fe2 N4 86.54(9) . .
N4 Fe2 N4 172.61(16) 2_757 .
O2 Fe2 N6 88.99(8) 2_757 1_545
O2 Fe2 N6 88.99(8) . 1_545
N4 Fe2 N6 93.69(8) 2_757 1_545
N4 Fe2 N6 93.69(8) . 1_545
O2 Fe2 N5 91.01(7) 2_757 .
O2 Fe2 N5 91.01(8) . .
N4 Fe2 N5 86.31(8) 2_757 .
N4 Fe2 N5 86.31(8) . .
N6 Fe2 N5 180.000(2) 1_545 .
C22 O2 Fe2 133.7(2) . .
C28 N4 C29 118.7(3) . .
C28 N4 Fe2 125.1(2) . .
C29 N4 Fe2 116.1(2) . .
C37 N5 C37 117.0(5) . 2_757
C37 N5 Fe2 121.5(2) . .
C37 N5 Fe2 121.5(2) 2_757 .
C42 N6 C42 116.9(4) . 2_757
C42 N6 Fe2 121.5(2) . 1_565
C42 N6 Fe2 121.5(2) 2_757 1_565
O2 C22 C23 120.2(3) . .
O2 C22 C27 122.8(3) . .
C23 C22 C27 117.1(3) . .
C24 C23 C22 122.1(3) . .
C24 C23 H23A 119.0 . .
C22 C23 H23A 119.0 . .
C25 C24 C23 120.3(4) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C24 119.2(3) . .
C26 C25 H25A 120.4 . .
C24 C25 H25A 120.4 . .
C25 C26 C27 122.5(4) . .
C25 C26 H26A 118.8 . .
C27 C26 H26A 118.8 . .
C26 C27 C22 118.8(3) . .
C26 C27 C28 117.0(3) . .
C22 C27 C28 124.2(3) . .
N4 C28 C27 127.3(3) . .
N4 C28 H28A 116.3 . .
C27 C28 H28A 116.3 . .
N4 C29 C31 112.8(3) . .
N4 C29 C30 108.3(3) . .
C31 C29 C30 115.4(3) . .
N4 C29 H29A 106.6 . .
C31 C29 H29A 106.6 . .
C30 C29 H29A 106.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 117.6(3) . .
C36 C31 C29 123.6(4) . .
C32 C31 C29 118.8(3) . .
C33 C32 C31 120.7(4) . .
C33 C32 H32A 119.6 . .
C31 C32 H32A 119.6 . .
C32 C33 C34 120.1(4) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
C35 C34 C33 119.8(4) . .
C35 C34 H34A 120.1 . .
C33 C34 H34A 120.1 . .
C34 C35 C36 120.6(4) . .
C34 C35 H35A 119.7 . .
C36 C35 H35A 119.7 . .
C31 C36 C35 121.2(4) . .
C31 C36 H36A 119.4 . .
C35 C36 H36A 119.4 . .
N5 C37 C38 122.9(4) . .
N5 C37 H37A 118.5 . .
C38 C37 H37A 118.5 . .
C39 C38 C37 120.7(4) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C38 C39 C38 115.6(5) 2_757 .
C38 C39 C40 122.2(2) 2_757 .
C38 C39 C40 122.2(2) . .
C41 C40 C41 117.1(4) . 2_757
C41 C40 C39 121.4(2) . .
C41 C40 C39 121.4(2) 2_757 .
C42 C41 C40 119.5(3) . .
C42 C41 H41A 120.3 . .
C40 C41 H41A 120.3 . .
N6 C42 C41 123.5(3) . .
N6 C42 H42A 118.2 . .
C41 C42 H42A 118.2 . .
N7 C43 C44 177.6(5) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N8 C45 C46 178.0(5) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.999(2) 2_758
Fe1 O1 1.999(2) .
Fe1 N1 2.165(2) 2_758
Fe1 N1 2.165(2) .
Fe1 N2 2.227(4) .
Fe1 N3 2.239(4) 1_565
O1 C1 1.289(3) .
C1 C2 1.409(4) .
C1 C6 1.433(4) .
N1 C7 1.294(4) .
N1 C8 1.478(4) .
C2 C3 1.380(5) .
C2 H2A 0.9500 .
N2 C16 1.348(4) .
N2 C16 1.348(4) 2_758
C3 C4 1.393(5) .
C3 H3A 0.9500 .
N3 C21 1.342(4) 2_758
N3 C21 1.342(4) .
N3 Fe1 2.239(4) 1_545
C4 C5 1.379(5) .
C4 H4A 0.9500 .
C5 C6 1.404(4) .
C5 H5A 0.9500 .
C6 C7 1.441(4) .
C7 H7A 0.9500 .
C8 C10 1.530(5) .
C8 C9 1.531(5) .
C8 H8A 1.0000 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C15 1.375(5) .
C10 C11 1.391(5) .
C11 C12 1.387(5) .
C11 H11A 0.9500 .
C12 C13 1.384(5) .
C12 H12A 0.9500 .
C13 C14 1.380(6) .
C13 H13A 0.9500 .
C14 C15 1.381(6) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.385(5) .
C16 H16A 0.9500 .
C17 C18 1.405(4) .
C17 H17A 0.9500 .
C18 C17 1.405(4) 2_758
C18 C19 1.477(6) .
C19 C20 1.390(4) .
C19 C20 1.390(4) 2_758
C20 C21 1.373(5) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
Fe2 O2 2.002(2) 2_757
Fe2 O2 2.002(2) .
Fe2 N4 2.163(3) 2_757
Fe2 N4 2.163(3) .
Fe2 N6 2.237(4) 1_545
Fe2 N5 2.240(4) .
O2 C22 1.299(4) .
N4 C28 1.284(4) .
N4 C29 1.504(4) .
N5 C37 1.328(4) .
N5 C37 1.328(4) 2_757
N6 C42 1.338(4) .
N6 C42 1.338(4) 2_757
N6 Fe2 2.237(4) 1_565
C22 C23 1.416(5) .
C22 C27 1.422(5) .
C23 C24 1.376(5) .
C23 H23A 0.9500 .
C24 C25 1.376(6) .
C24 H24A 0.9500 .
C25 C26 1.373(5) .
C25 H25A 0.9500 .
C26 C27 1.398(5) .
C26 H26A 0.9500 .
C27 C28 1.447(5) .
C28 H28A 0.9500 .
C29 C31 1.509(5) .
C29 C30 1.511(5) .
C29 H29A 1.0000 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.380(5) .
C31 C32 1.419(6) .
C32 C33 1.379(5) .
C32 H32A 0.9500 .
C33 C34 1.393(6) .
C33 H33A 0.9500 .
C34 C35 1.360(6) .
C34 H34A 0.9500 .
C35 C36 1.398(5) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C38 1.381(5) .
C37 H37A 0.9500 .
C38 C39 1.379(4) .
C38 H38A 0.9500 .
C39 C38 1.379(4) 2_757
C39 C40 1.479(6) .
C40 C41 1.392(4) .
C40 C41 1.392(4) 2_757
C41 C42 1.384(5) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
N7 C43 1.129(5) .
C43 C44 1.462(6) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N8 C45 1.128(5) .
C45 C46 1.457(5) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
