#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:54:16 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179083 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/45/4304512.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_4304512
loop_
_publ_author_name
'Azadeh Lalehzari'
'John Desper'
'Christopher J. Levy'
_publ_contact_author_address
;Kansas State University
Department of Chemistry
111 Willard Hall
Manhattan, KS 66506
;
_publ_contact_author_email       clevy@ksu.edu
_publ_contact_author_fax         '(785) 532-6666'
_publ_contact_author_name        'Christopher J. Levy'
_publ_contact_author_phone       '(785) 532-6688'
_publ_section_title
;
Double-Stranded Monohelical Complexes from an Unsymmetrical Chiral
Schiff-Base Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1120
_journal_page_last               1126
_journal_paper_doi               10.1021/ic702015u
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H34 Fe N4 O6'
_chemical_formula_sum            'C28 H34 Fe N4 O6'
_chemical_formula_weight         578.44
_chemical_name_systematic
;
AL-608 (AL-4-26 Fe)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 95.159(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8032(4)
_cell_length_b                   12.5533(6)
_cell_length_c                   12.3334(6)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.37
_cell_measurement_theta_min      2.32
_cell_volume                     1357.43(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50859
_diffrn_reflns_theta_full        36.32
_diffrn_reflns_theta_max         36.32
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         12859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0657
_reflns_Friedel_coverage         0.885
_reflns_number_gt                12281
_reflns_number_total             12859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702015u-file003_3.cif
_cod_data_source_block           al0701m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.638075(10) 0.345248(10) 0.620038(7) 0.01152(2) Uani 1 1 d . . .
C11 C 0.65271(8) 0.15878(6) 0.78097(6) 0.01288(11) Uani 1 1 d . . .
H11A H 0.6504 0.1003 0.7258 0.015 Uiso 1 1 calc R . .
N11 N 0.54591(7) 0.24198(6) 0.73722(5) 0.01236(10) Uani 1 1 d . . .
C12 C 0.81379(8) 0.20676(7) 0.78956(6) 0.01392(12) Uani 1 1 d . . .
H12 H 0.8183 0.2647 0.8454 0.017 Uiso 1 1 calc R . .
N12 N 0.84243(8) 0.25487(6) 0.68358(5) 0.01430(11) Uani 1 1 d . . .
H12A H 0.8686(14) 0.2045(12) 0.6387(11) 0.017 Uiso 1 1 d . . .
H12B H 0.9231(15) 0.2967(12) 0.6934(11) 0.017 Uiso 1 1 d . . .
C13 C 0.93216(9) 0.12234(8) 0.82694(7) 0.01859(14) Uani 1 1 d . . .
H13A H 0.9337 0.0667 0.7702 0.022 Uiso 1 1 calc R . .
H13B H 1.0344 0.1557 0.8359 0.022 Uiso 1 1 calc R . .
C14 C 0.89851(10) 0.07078(9) 0.93401(7) 0.02343(17) Uani 1 1 d . . .
H14A H 0.9085 0.1246 0.9929 0.028 Uiso 1 1 calc R . .
H14B H 0.9736 0.0135 0.9528 0.028 Uiso 1 1 calc R . .
C15 C 0.73744(11) 0.02423(8) 0.92510(8) 0.02236(16) Uani 1 1 d . . .
H15A H 0.7154 -0.0048 0.9967 0.027 Uiso 1 1 calc R . .
H15B H 0.7311 -0.0351 0.8720 0.027 Uiso 1 1 calc R . .
C16 C 0.61836(9) 0.10861(7) 0.88884(6) 0.01657(13) Uani 1 1 d . . .
H16A H 0.5159 0.0755 0.8805 0.020 Uiso 1 1 calc R . .
H16B H 0.6178 0.1647 0.9453 0.020 Uiso 1 1 calc R . .
C21 C 0.18615(9) 0.47133(6) 0.62347(6) 0.01332(12) Uani 1 1 d . . .
C27 C 0.17458(9) 0.52966(7) 0.51788(6) 0.01560(13) Uani 1 1 d . . .
O27 O 0.27674(8) 0.50433(6) 0.45008(5) 0.01998(12) Uani 1 1 d . . .
H27 H 0.3428(16) 0.4487(13) 0.4853(11) 0.024 Uiso 1 1 d . . .
O28 O 0.07923(7) 0.59953(6) 0.49566(6) 0.02203(13) Uani 1 1 d . . .
C22 C 0.30408(8) 0.39559(6) 0.64735(6) 0.01226(11) Uani 1 1 d . . .
O22 O 0.40335(7) 0.37715(5) 0.57523(4) 0.01514(10) Uani 1 1 d . . .
C23 C 0.30980(7) 0.34100(8) 0.74866(5) 0.01253(10) Uani 1 1 d . . .
C24 C 0.20028(8) 0.36383(6) 0.82107(6) 0.01443(13) Uani 1 1 d . . .
H24 H 0.2024 0.3256 0.8877 0.017 Uiso 1 1 calc R . .
C25 C 0.08836(9) 0.44101(7) 0.79812(6) 0.01623(13) Uani 1 1 d . . .
H25 H 0.0169 0.4567 0.8492 0.019 Uiso 1 1 calc R . .
C26 C 0.08274(9) 0.49461(7) 0.69962(6) 0.01551(13) Uani 1 1 d . . .
H26 H 0.0075 0.5480 0.6837 0.019 Uiso 1 1 calc R . .
C28 C 0.42330(8) 0.26067(6) 0.78346(6) 0.01335(12) Uani 1 1 d . . .
H28 H 0.4054 0.2188 0.8452 0.016 Uiso 1 1 calc R . .
C31 C 0.74507(8) 0.40549(7) 0.40038(6) 0.01384(12) Uani 1 1 d . . .
H31A H 0.8458 0.3683 0.4099 0.017 Uiso 1 1 calc R . .
N31 N 0.71966(7) 0.45473(6) 0.50645(5) 0.01318(11) Uani 1 1 d . . .
C32 C 0.62311(9) 0.31967(7) 0.37563(6) 0.01452(13) Uani 1 1 d . . .
H32 H 0.5216 0.3557 0.3646 0.017 Uiso 1 1 calc R . .
N32 N 0.62200(8) 0.24860(6) 0.47112(6) 0.01586(11) Uani 1 1 d . . .
H32A H 0.7025(16) 0.2070(12) 0.4736(11) 0.019 Uiso 1 1 d . . .
H32B H 0.5372(15) 0.2095(13) 0.4714(11) 0.019 Uiso 1 1 d . . .
C33 C 0.64960(10) 0.25924(8) 0.27136(6) 0.01932(15) Uani 1 1 d . . .
H33A H 0.7473 0.2199 0.2821 0.023 Uiso 1 1 calc R . .
H33B H 0.5668 0.2066 0.2555 0.023 Uiso 1 1 calc R . .
C34 C 0.65401(11) 0.33509(10) 0.17471(6) 0.02398(17) Uani 1 1 d . . .
H34A H 0.6770 0.2944 0.1094 0.029 Uiso 1 1 calc R . .
H34B H 0.5530 0.3692 0.1592 0.029 Uiso 1 1 calc R . .
C35 C 0.77499(12) 0.42041(9) 0.19930(7) 0.02377(17) Uani 1 1 d . . .
H35A H 0.7721 0.4711 0.1377 0.029 Uiso 1 1 calc R . .
H35B H 0.8770 0.3866 0.2069 0.029 Uiso 1 1 calc R . .
C36 C 0.75039(11) 0.48122(8) 0.30380(6) 0.02032(15) Uani 1 1 d . . .
H36A H 0.8343 0.5330 0.3194 0.024 Uiso 1 1 calc R . .
H36B H 0.6535 0.5215 0.2934 0.024 Uiso 1 1 calc R . .
C41 C 0.72882(9) 0.63091(7) 0.81724(6) 0.01426(12) Uani 1 1 d . . .
C47 C 0.70446(9) 0.58803(7) 0.92714(7) 0.01712(13) Uani 1 1 d . . .
O47 O 0.65882(10) 0.48737(6) 0.93121(6) 0.02628(15) Uani 1 1 d . . .
H47 H 0.6576(17) 0.4609(15) 0.8684(13) 0.032 Uiso 1 1 d . . .
O48 O 0.72483(8) 0.64136(6) 1.00987(5) 0.02257(13) Uani 1 1 d . . .
C42 C 0.70840(8) 0.56646(6) 0.72211(6) 0.01285(11) Uani 1 1 d . . .
O42 O 0.66820(7) 0.46635(5) 0.72999(5) 0.01583(10) Uani 1 1 d . . .
C43 C 0.73669(9) 0.61414(6) 0.62079(6) 0.01345(12) Uani 1 1 d . . .
C44 C 0.77901(10) 0.72180(7) 0.61807(7) 0.01782(14) Uani 1 1 d . . .
H44 H 0.7962 0.7531 0.5501 0.021 Uiso 1 1 calc R . .
C45 C 0.79651(11) 0.78391(7) 0.71129(7) 0.02167(15) Uani 1 1 d . . .
H45 H 0.8240 0.8569 0.7075 0.026 Uiso 1 1 calc R . .
C46 C 0.77290(10) 0.73702(7) 0.81048(7) 0.01902(14) Uani 1 1 d . . .
H46 H 0.7872 0.7783 0.8751 0.023 Uiso 1 1 calc R . .
C48 C 0.74021(9) 0.55543(7) 0.51920(6) 0.01408(12) Uani 1 1 d . . .
H48 H 0.7595 0.5954 0.4565 0.017 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 0.0033 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'
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
O42 Fe1 O22 95.60(3) . . ?
O42 Fe1 N31 85.70(3) . . ?
O22 Fe1 N31 94.86(2) . . ?
O42 Fe1 N11 92.11(3) . . ?
O22 Fe1 N11 82.64(2) . . ?
N31 Fe1 N11 176.51(3) . . ?
O42 Fe1 N32 164.47(3) . . ?
O22 Fe1 N32 84.19(3) . . ?
N31 Fe1 N32 78.86(3) . . ?
N11 Fe1 N32 103.24(3) . . ?
O42 Fe1 N12 95.39(3) . . ?
O22 Fe1 N12 158.28(3) . . ?
N31 Fe1 N12 104.61(3) . . ?
N11 Fe1 N12 78.28(3) . . ?
N32 Fe1 N12 90.12(3) . . ?
N11 C11 C16 116.19(6) . . ?
N11 C11 C12 107.57(6) . . ?
C16 C11 C12 110.84(6) . . ?
N11 C11 H11A 107.3 . . ?
C16 C11 H11A 107.3 . . ?
C12 C11 H11A 107.3 . . ?
C28 N11 C11 119.97(7) . . ?
C28 N11 Fe1 124.70(6) . . ?
C11 N11 Fe1 113.93(5) . . ?
N12 C12 C13 112.53(6) . . ?
N12 C12 C11 109.16(6) . . ?
C13 C12 C11 110.44(7) . . ?
N12 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
C12 N12 Fe1 108.93(5) . . ?
C12 N12 H12A 109.6(9) . . ?
Fe1 N12 H12A 113.2(8) . . ?
C12 N12 H12B 108.7(9) . . ?
Fe1 N12 H12B 111.3(9) . . ?
H12A N12 H12B 105.0(12) . . ?
C14 C13 C12 112.06(7) . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 C15 110.58(7) . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.31(8) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C11 C16 C15 110.89(7) . . ?
C11 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C26 C21 C22 120.65(7) . . ?
C26 C21 C27 119.18(7) . . ?
C22 C21 C27 120.14(7) . . ?
O28 C27 O27 121.42(7) . . ?
O28 C27 C21 122.55(8) . . ?
O27 C27 C21 115.99(7) . . ?
C27 O27 H27 107.4(8) . . ?
O22 C22 C21 119.55(7) . . ?
O22 C22 C23 122.24(7) . . ?
C21 C22 C23 118.21(7) . . ?
C22 O22 Fe1 122.90(5) . . ?
C24 C23 C22 119.30(7) . . ?
C24 C23 C28 116.53(6) . . ?
C22 C23 C28 124.17(6) . . ?
C25 C24 C23 121.83(7) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 119.00(7) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 120.93(7) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N11 C28 C23 125.17(7) . . ?
N11 C28 H28 117.4 . . ?
C23 C28 H28 117.4 . . ?
N31 C31 C36 116.51(7) . . ?
N31 C31 C32 108.09(6) . . ?
C36 C31 C32 110.62(6) . . ?
N31 C31 H31A 107.1 . . ?
C36 C31 H31A 107.1 . . ?
C32 C31 H31A 107.1 . . ?
C48 N31 C31 119.19(7) . . ?
C48 N31 Fe1 127.28(5) . . ?
C31 N31 Fe1 113.43(5) . . ?
N32 C32 C33 112.53(7) . . ?
N32 C32 C31 108.68(6) . . ?
C33 C32 C31 111.06(6) . . ?
N32 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C31 C32 H32 108.1 . . ?
C32 N32 Fe1 109.18(5) . . ?
C32 N32 H32A 108.9(9) . . ?
Fe1 N32 H32A 108.0(9) . . ?
C32 N32 H32B 113.6(9) . . ?
Fe1 N32 H32B 106.9(9) . . ?
H32A N32 H32B 110.1(13) . . ?
C34 C33 C32 111.31(8) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.44(7) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.69(8) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C31 C36 C35 111.27(8) . . ?
C31 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C46 C41 C42 120.65(7) . . ?
C46 C41 C47 117.60(7) . . ?
C42 C41 C47 121.75(7) . . ?
O48 C47 O47 120.84(8) . . ?
O48 C47 C41 122.66(9) . . ?
O47 C47 C41 116.51(7) . . ?
C47 O47 H47 108.6(12) . . ?
O42 C42 C41 119.90(7) . . ?
O42 C42 C43 122.42(7) . . ?
C41 C42 C43 117.66(7) . . ?
C42 O42 Fe1 133.25(5) . . ?
C44 C43 C42 119.50(7) . . ?
C44 C43 C48 116.14(7) . . ?
C42 C43 C48 124.04(7) . . ?
C45 C44 C43 122.13(8) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 118.53(8) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C45 C46 C41 121.50(8) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
N31 C48 C43 126.13(7) . . ?
N31 C48 H48 116.9 . . ?
C43 C48 H48 116.9 . . ?
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 O42 2.0385(6) . ?
Fe1 O22 2.1284(6) . ?
Fe1 N31 2.1326(7) . ?
Fe1 N11 2.1537(7) . ?
Fe1 N32 2.1952(7) . ?
Fe1 N12 2.2100(7) . ?
C11 N11 1.4747(10) . ?
C11 C16 1.5266(11) . ?
C11 C12 1.5355(11) . ?
C11 H11A 1.0000 . ?
N11 C28 1.2869(10) . ?
C12 N12 1.4820(10) . ?
C12 C13 1.5281(11) . ?
C12 H12 1.0000 . ?
N12 H12A 0.885(14) . ?
N12 H12B 0.882(14) . ?
C13 C14 1.5235(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5285(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5285(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.3963(11) . ?
C21 C22 1.4190(11) . ?
C21 C27 1.4895(11) . ?
C27 O28 1.2278(11) . ?
C27 O27 1.3207(10) . ?
O27 H27 0.984(15) . ?
C22 O22 1.3222(9) . ?
C22 C23 1.4219(10) . ?
C23 C24 1.4015(10) . ?
C23 C28 1.4567(11) . ?
C24 C25 1.3926(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.3858(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28 0.9500 . ?
C31 N31 1.4820(10) . ?
C31 C36 1.5281(12) . ?
C31 C32 1.5322(11) . ?
C31 H31A 1.0000 . ?
N31 C48 1.2847(11) . ?
C32 N32 1.4782(10) . ?
C32 C33 1.5288(11) . ?
C32 H32 1.0000 . ?
N32 H32A 0.879(15) . ?
N32 H32B 0.894(14) . ?
C33 C34 1.5288(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.5217(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.5300(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C46 1.3921(12) . ?
C41 C42 1.4232(11) . ?
C41 C47 1.4918(12) . ?
C47 O48 1.2200(10) . ?
C47 O47 1.3282(12) . ?
O47 H47 0.842(16) . ?
C42 O42 1.3116(10) . ?
C42 C43 1.4275(11) . ?
C43 C44 1.4030(12) . ?
C43 C48 1.4563(11) . ?
C44 C45 1.3863(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.3899(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C48 H48 0.9500 . ?
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
O27 H27 O22 0.984(15) 1.488(15) 2.4216(8) 156.2(13) .
O47 H47 O42 0.842(16) 1.719(16) 2.5046(9) 154.3(18) .
N12 H12A O28 0.885(14) 2.197(14) 3.0723(10) 169.9(13) 2_646
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C11 N11 C28 -7.20(10) . . . . ?
C12 C11 N11 C28 -132.06(7) . . . . ?
C16 C11 N11 Fe1 159.90(5) . . . . ?
C12 C11 N11 Fe1 35.04(7) . . . . ?
O42 Fe1 N11 C28 61.85(6) . . . . ?
O22 Fe1 N11 C28 -33.53(6) . . . . ?
N32 Fe1 N11 C28 -115.75(6) . . . . ?
N12 Fe1 N11 C28 156.92(7) . . . . ?
O42 Fe1 N11 C11 -104.54(5) . . . . ?
O22 Fe1 N11 C11 160.08(5) . . . . ?
N32 Fe1 N11 C11 77.86(5) . . . . ?
N12 Fe1 N11 C11 -9.47(5) . . . . ?
N11 C11 C12 N12 -51.79(8) . . . . ?
C16 C11 C12 N12 -179.80(6) . . . . ?
N11 C11 C12 C13 -176.02(6) . . . . ?
C16 C11 C12 C13 55.97(8) . . . . ?
C13 C12 N12 Fe1 166.61(5) . . . . ?
C11 C12 N12 Fe1 43.62(7) . . . . ?
O42 Fe1 N12 C12 72.00(5) . . . . ?
O22 Fe1 N12 C12 -48.10(9) . . . . ?
N31 Fe1 N12 C12 158.95(5) . . . . ?
N11 Fe1 N12 C12 -19.04(5) . . . . ?
N32 Fe1 N12 C12 -122.54(5) . . . . ?
N12 C12 C13 C14 -178.05(7) . . . . ?
C11 C12 C13 C14 -55.78(9) . . . . ?
C12 C13 C14 C15 55.48(11) . . . . ?
C13 C14 C15 C16 -55.49(11) . . . . ?
N11 C11 C16 C15 -179.83(7) . . . . ?
C12 C11 C16 C15 -56.65(9) . . . . ?
C14 C15 C16 C11 56.54(10) . . . . ?
C26 C21 C27 O28 1.59(12) . . . . ?
C22 C21 C27 O28 -176.39(8) . . . . ?
C26 C21 C27 O27 179.44(8) . . . . ?
C22 C21 C27 O27 1.46(11) . . . . ?
C26 C21 C22 O22 -178.02(7) . . . . ?
C27 C21 C22 O22 -0.07(11) . . . . ?
C26 C21 C22 C23 2.68(11) . . . . ?
C27 C21 C22 C23 -179.36(7) . . . . ?
C21 C22 O22 Fe1 143.50(6) . . . . ?
C23 C22 O22 Fe1 -37.23(10) . . . . ?
O42 Fe1 O22 C22 -46.35(6) . . . . ?
N31 Fe1 O22 C22 -132.49(6) . . . . ?
N11 Fe1 O22 C22 45.06(6) . . . . ?
N32 Fe1 O22 C22 149.25(7) . . . . ?
N12 Fe1 O22 C22 73.71(9) . . . . ?
O22 C22 C23 C24 -179.52(7) . . . . ?
C21 C22 C23 C24 -0.24(11) . . . . ?
O22 C22 C23 C28 0.11(12) . . . . ?
C21 C22 C23 C28 179.39(7) . . . . ?
C22 C23 C24 C25 -2.00(12) . . . . ?
C28 C23 C24 C25 178.34(8) . . . . ?
C23 C24 C25 C26 1.78(12) . . . . ?
C24 C25 C26 C21 0.72(12) . . . . ?
C22 C21 C26 C25 -2.97(12) . . . . ?
C27 C21 C26 C25 179.06(8) . . . . ?
C11 N11 C28 C23 179.50(7) . . . . ?
Fe1 N11 C28 C23 13.87(11) . . . . ?
C24 C23 C28 N11 -167.81(7) . . . . ?
C22 C23 C28 N11 12.54(13) . . . . ?
C36 C31 N31 C48 -16.70(10) . . . . ?
C32 C31 N31 C48 -141.93(7) . . . . ?
C36 C31 N31 Fe1 159.94(6) . . . . ?
C32 C31 N31 Fe1 34.71(7) . . . . ?
O42 Fe1 N31 C48 -11.20(7) . . . . ?
O22 Fe1 N31 C48 84.07(7) . . . . ?
N32 Fe1 N31 C48 167.16(7) . . . . ?
N12 Fe1 N31 C48 -105.65(7) . . . . ?
O42 Fe1 N31 C31 172.49(5) . . . . ?
O22 Fe1 N31 C31 -92.24(5) . . . . ?
N32 Fe1 N31 C31 -9.15(5) . . . . ?
N12 Fe1 N31 C31 78.04(5) . . . . ?
N31 C31 C32 N32 -51.27(8) . . . . ?
C36 C31 C32 N32 -179.92(7) . . . . ?
N31 C31 C32 C33 -175.57(6) . . . . ?
C36 C31 C32 C33 55.78(9) . . . . ?
C33 C32 N32 Fe1 166.66(5) . . . . ?
C31 C32 N32 Fe1 43.23(7) . . . . ?
O42 Fe1 N32 C32 -12.99(13) . . . . ?
O22 Fe1 N32 C32 77.01(5) . . . . ?
N31 Fe1 N32 C32 -19.12(5) . . . . ?
N11 Fe1 N32 C32 158.02(5) . . . . ?
N12 Fe1 N32 C32 -124.00(5) . . . . ?
N32 C32 C33 C34 -178.62(7) . . . . ?
C31 C32 C33 C34 -56.53(9) . . . . ?
C32 C33 C34 C35 56.10(10) . . . . ?
C33 C34 C35 C36 -55.70(11) . . . . ?
N31 C31 C36 C35 -179.22(7) . . . . ?
C32 C31 C36 C35 -55.28(9) . . . . ?
C34 C35 C36 C31 55.81(11) . . . . ?
C46 C41 C47 O48 -1.63(13) . . . . ?
C42 C41 C47 O48 178.25(8) . . . . ?
C46 C41 C47 O47 178.40(8) . . . . ?
C42 C41 C47 O47 -1.72(12) . . . . ?
C46 C41 C42 O42 179.37(7) . . . . ?
C47 C41 C42 O42 -0.51(11) . . . . ?
C46 C41 C42 C43 0.83(11) . . . . ?
C47 C41 C42 C43 -179.05(7) . . . . ?
C41 C42 O42 Fe1 -176.10(5) . . . . ?
C43 C42 O42 Fe1 2.37(11) . . . . ?
O22 Fe1 O42 C42 -89.66(7) . . . . ?
N31 Fe1 O42 C42 4.80(7) . . . . ?
N11 Fe1 O42 C42 -172.48(7) . . . . ?
N32 Fe1 O42 C42 -1.23(15) . . . . ?
N12 Fe1 O42 C42 109.10(7) . . . . ?
O42 C42 C43 C44 179.85(7) . . . . ?
C41 C42 C43 C44 -1.64(11) . . . . ?
O42 C42 C43 C48 -6.85(12) . . . . ?
C41 C42 C43 C48 171.66(7) . . . . ?
C42 C43 C44 C45 0.87(12) . . . . ?
C48 C43 C44 C45 -172.95(8) . . . . ?
C43 C44 C45 C46 0.78(14) . . . . ?
C44 C45 C46 C41 -1.63(14) . . . . ?
C42 C41 C46 C45 0.83(13) . . . . ?
C47 C41 C46 C45 -179.29(8) . . . . ?
C31 N31 C48 C43 -172.81(7) . . . . ?
Fe1 N31 C48 C43 11.07(11) . . . . ?
C44 C43 C48 N31 173.14(8) . . . . ?
C42 C43 C48 N31 -0.36(12) . . . . ?
