#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:55:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178411 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/32/4023287.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_4023287
loop_
_publ_author_name
'Amit N. Patwa'
'Susmita Gupta'
'Rajesh G. Gonnade'
'Vaijayanti A. Kumar'
'Mohan M. Bhadbhade'
'Krishna N. Ganesh'
_publ_section_title
;
 Ferrocene-Linked Thymine/Uracil Conjugates: Base Pairing Directed
 Self-Assembly and Supramolecular Packing
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1508
_journal_page_last               1515
_journal_paper_doi               10.1021/jo7023416
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C26 H30 Fe N4 O4'
_chemical_formula_sum            'C26 H30 Fe N4 O4'
_chemical_formula_weight         518.39
_chemical_name_systematic
;
 1, 1'-Bis[4-(uracyl)n-butyl] ferrocene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.201(7)
_cell_angle_beta                 92.759(7)
_cell_angle_gamma                111.989(7)
_cell_formula_units_Z            2
_cell_length_a                   8.403(3)
_cell_length_b                   9.705(4)
_cell_length_c                   16.496(6)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      18.76
_cell_measurement_theta_min      2.296
_cell_volume                     1227.1(8)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'Ortep III(Burnett & Johnson, 1996), PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'BRUKER SMART APEX'
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'Omega and phi Scan'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'bruker sadabs'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0486
_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)+(0.0520P)²+0.0695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2971
_reflns_number_total             4308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7023416-File004.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4023287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.29716(5) 0.57658(5) 0.17904(3) 0.04142(17) Uani 1 1 d . . .
O1 O 1.1098(3) 1.1799(3) 0.37573(13) 0.0592(7) Uani 1 1 d . . .
O2 O 1.4131(3) 1.5791(3) 0.57542(13) 0.0601(7) Uani 1 1 d . . .
O1A O 1.2899(3) 0.9768(3) 0.02090(13) 0.0508(6) Uani 1 1 d . . .
O2A O 1.7680(3) 1.1891(3) 0.20676(16) 0.0790(8) Uani 1 1 d . . .
N1 N 0.9629(3) 1.2506(3) 0.47504(15) 0.0452(7) Uani 1 1 d . . .
N2 N 1.2576(3) 1.3775(3) 0.47771(15) 0.0445(7) Uani 1 1 d . . .
N1A N 1.2587(3) 1.0718(3) 0.15102(15) 0.0411(6) Uani 1 1 d . . .
N2A N 1.5273(3) 1.0893(3) 0.11518(17) 0.0453(7) Uani 1 1 d . . .
C1 C 0.3953(4) 0.6960(4) 0.29532(18) 0.0444(8) Uani 1 1 d . . .
C2 C 0.2595(4) 0.7320(4) 0.26434(19) 0.0493(9) Uani 1 1 d . . .
H2 H 0.2672 0.8277 0.2576 0.059 Uiso 1 1 calc R . .
C3 C 0.1084(4) 0.5973(4) 0.2452(2) 0.0552(9) Uani 1 1 d . . .
H3 H 0.0007 0.5894 0.2232 0.066 Uiso 1 1 calc R . .
C4 C 0.1504(4) 0.4787(4) 0.26513(19) 0.0501(9) Uani 1 1 d . . .
H4 H 0.0753 0.3782 0.2590 0.060 Uiso 1 1 calc R . .
C5 C 0.3265(4) 0.5385(4) 0.29610(18) 0.0467(8) Uani 1 1 d . . .
H5 H 0.3874 0.4839 0.3141 0.056 Uiso 1 1 calc R . .
C6 C 0.5740(4) 0.8071(4) 0.32976(19) 0.0560(9) Uani 1 1 d . . .
H6A H 0.6553 0.7581 0.3229 0.067 Uiso 1 1 calc R . .
H6B H 0.6080 0.8903 0.2994 0.067 Uiso 1 1 calc R . .
C7 C 0.5808(4) 0.8672(4) 0.41964(19) 0.0532(9) Uani 1 1 d . . .
H7A H 0.5474 0.7830 0.4493 0.064 Uiso 1 1 calc R . .
H7B H 0.4962 0.9126 0.4258 0.064 Uiso 1 1 calc R . .
C8 C 0.7565(4) 0.9835(4) 0.4598(2) 0.0545(9) Uani 1 1 d . . .
H8A H 0.7576 0.9954 0.5192 0.065 Uiso 1 1 calc R . .
H8B H 0.8456 0.9468 0.4448 0.065 Uiso 1 1 calc R . .
C9 C 0.7969(4) 1.1352(4) 0.43384(19) 0.0494(9) Uani 1 1 d . . .
H9B H 0.8007 1.1238 0.3747 0.059 Uiso 1 1 calc R . .
H9A H 0.7049 1.1694 0.4465 0.059 Uiso 1 1 calc R . .
C10 C 0.9719(4) 1.3400(4) 0.5483(2) 0.0526(9) Uani 1 1 d . . .
H10 H 0.8712 1.3231 0.5735 0.063 Uiso 1 1 calc R . .
C11 C 1.1168(4) 1.4499(4) 0.5857(2) 0.0541(9) Uani 1 1 d . . .
H11 H 1.1161 1.5086 0.6353 0.065 Uiso 1 1 calc R . .
C12 C 1.2731(4) 1.4767(4) 0.54886(18) 0.0451(8) Uani 1 1 d . . .
C13 C 1.1107(4) 1.2623(4) 0.43815(19) 0.0437(8) Uani 1 1 d . . .
C1A C 0.4931(4) 0.5893(4) 0.10646(18) 0.0440(8) Uani 1 1 d . . .
C2A C 0.3766(4) 0.4373(4) 0.10191(19) 0.0510(9) Uani 1 1 d . . .
H2A H 0.4052 0.3593 0.1158 0.061 Uiso 1 1 calc R . .
C3A C 0.2111(5) 0.4247(4) 0.0729(2) 0.0617(10) Uani 1 1 d . . .
H3A H 0.1113 0.3374 0.0646 0.074 Uiso 1 1 calc R . .
C4A C 0.2228(4) 0.5680(4) 0.05853(19) 0.0589(10) Uani 1 1 d . . .
H4A H 0.1323 0.5916 0.0389 0.071 Uiso 1 1 calc R . .
C5A C 0.3966(4) 0.6688(4) 0.07930(18) 0.0466(8) Uani 1 1 d . . .
H5A H 0.4402 0.7708 0.0757 0.056 Uiso 1 1 calc R . .
C6A C 0.6839(4) 0.6486(4) 0.1320(2) 0.0499(9) Uani 1 1 d . . .
H6AA H 0.7326 0.5871 0.0985 0.060 Uiso 1 1 calc R . .
H6BA H 0.7023 0.6379 0.1889 0.060 Uiso 1 1 calc R . .
C7A C 0.7802(4) 0.8124(4) 0.1242(2) 0.0497(9) Uani 1 1 d . . .
H7AA H 0.7594 0.8245 0.0678 0.060 Uiso 1 1 calc R . .
H7BA H 0.7352 0.8750 0.1594 0.060 Uiso 1 1 calc R . .
C8A C 0.9727(4) 0.8663(4) 0.1476(2) 0.0540(9) Uani 1 1 d . . .
H8AA H 0.9940 0.8645 0.2057 0.065 Uiso 1 1 calc R . .
H8BA H 1.0155 0.7972 0.1166 0.065 Uiso 1 1 calc R . .
C9A C 1.0711(4) 1.0235(4) 0.1314(2) 0.0494(9) Uani 1 1 d . . .
H9AA H 1.0461 1.0267 0.0739 0.059 Uiso 1 1 calc R . .
H9BA H 1.0323 1.0935 0.1644 0.059 Uiso 1 1 calc R . .
C10A C 1.3354(4) 1.1416(3) 0.22907(19) 0.0489(9) Uani 1 1 d . . .
H10A H 1.2666 1.1600 0.2683 0.059 Uiso 1 1 calc R . .
C11A C 1.5023(5) 1.1842(4) 0.2514(2) 0.0559(9) Uani 1 1 d . . .
H11A H 1.5474 1.2311 0.3054 0.067 Uiso 1 1 calc R . .
C12A C 1.6147(4) 1.1589(4) 0.1936(2) 0.0510(9) Uani 1 1 d . . .
C13A C 1.3535(4) 1.0409(3) 0.09051(19) 0.0392(8) Uani 1 1 d . . .
H2N H 1.350(4) 1.385(3) 0.4559(18) 0.049(10) Uiso 1 1 d . . .
H2NA H 1.585(4) 1.075(3) 0.0800(19) 0.044(10) Uiso 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'
Fe Fe 0.3463 0.8444 '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'
O O 0.0106 0.0060 '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'
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
C3 Fe1 C3A 114.47(15) . . ?
C3 Fe1 C4 40.42(13) . . ?
C3A Fe1 C4 105.90(14) . . ?
C3 Fe1 C4A 107.64(15) . . ?
C3A Fe1 C4A 40.67(14) . . ?
C4 Fe1 C4A 128.35(14) . . ?
C3 Fe1 C2 41.00(13) . . ?
C3A Fe1 C2 148.78(15) . . ?
C4 Fe1 C2 68.27(14) . . ?
C4A Fe1 C2 117.69(15) . . ?
C3 Fe1 C5 68.05(14) . . ?
C3A Fe1 C5 128.63(15) . . ?
C4 Fe1 C5 40.56(12) . . ?
C4A Fe1 C5 166.97(14) . . ?
C2 Fe1 C5 67.77(14) . . ?
C3 Fe1 C2A 146.97(14) . . ?
C3A Fe1 C2A 40.39(14) . . ?
C4 Fe1 C2A 115.06(14) . . ?
C4A Fe1 C2A 67.96(15) . . ?
C2 Fe1 C2A 170.49(13) . . ?
C5 Fe1 C2A 108.49(14) . . ?
C3 Fe1 C5A 131.27(15) . . ?
C3A Fe1 C5A 68.06(14) . . ?
C4 Fe1 C5A 167.96(13) . . ?
C4A Fe1 C5A 40.45(13) . . ?
C2 Fe1 C5A 111.10(14) . . ?
C5 Fe1 C5A 151.23(13) . . ?
C2A Fe1 C5A 67.64(14) . . ?
C3 Fe1 C1 68.61(13) . . ?
C3A Fe1 C1 168.24(16) . . ?
C4 Fe1 C1 68.61(13) . . ?
C4A Fe1 C1 150.77(15) . . ?
C2 Fe1 C1 40.28(12) . . ?
C5 Fe1 C1 40.65(12) . . ?
C2A Fe1 C1 131.32(14) . . ?
C5A Fe1 C1 119.26(13) . . ?
C3 Fe1 C1A 170.47(15) . . ?
C3A Fe1 C1A 68.31(14) . . ?
C4 Fe1 C1A 148.89(15) . . ?
C4A Fe1 C1A 68.08(14) . . ?
C2 Fe1 C1A 132.46(13) . . ?
C5 Fe1 C1A 118.03(13) . . ?
C2A Fe1 C1A 40.58(12) . . ?
C5A Fe1 C1A 40.12(12) . . ?
C1 Fe1 C1A 110.64(12) . . ?
C10 N1 C13 120.7(3) . . ?
C10 N1 C9 121.5(3) . . ?
C13 N1 C9 117.8(3) . . ?
C13 N2 C12 127.7(3) . . ?
C13 N2 H2N 115(2) . . ?
C12 N2 H2N 117(2) . . ?
C10A N1A C13A 121.0(3) . . ?
C10A N1A C9A 120.1(3) . . ?
C13A N1A C9A 118.8(3) . . ?
C13A N2A C12A 128.1(3) . . ?
C13A N2A H2NA 115(2) . . ?
C12A N2A H2NA 116(2) . . ?
C2 C1 C5 107.0(3) . . ?
C2 C1 C6 125.9(3) . . ?
C5 C1 C6 126.8(3) . . ?
C2 C1 Fe1 69.39(18) . . ?
C5 C1 Fe1 69.22(17) . . ?
C6 C1 Fe1 131.4(2) . . ?
C1 C2 C3 108.5(3) . . ?
C1 C2 Fe1 70.33(18) . . ?
C3 C2 Fe1 68.92(19) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 108.0(3) . . ?
C4 C3 Fe1 70.05(19) . . ?
C2 C3 Fe1 70.08(18) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 Fe1 69.52(19) . . ?
C5 C4 Fe1 70.05(18) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 108.7(3) . . ?
C4 C5 Fe1 69.38(18) . . ?
C1 C5 Fe1 70.13(18) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 126.4 . . ?
C7 C6 C1 111.3(3) . . ?
C7 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 115.1(3) . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C7 112.2(3) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 C8 112.8(3) . . ?
N1 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
N1 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
H9B C9 H9A 107.8 . . ?
C11 C10 N1 123.6(3) . . ?
C11 C10 H10 118.2 . . ?
N1 C10 H10 118.2 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
O2 C12 N2 120.4(3) . . ?
O2 C12 C11 125.2(3) . . ?
N2 C12 C11 114.4(3) . . ?
O1 C13 N2 123.0(3) . . ?
O1 C13 N1 122.9(3) . . ?
N2 C13 N1 114.1(3) . . ?
C5A C1A C2A 107.0(3) . . ?
C5A C1A C6A 127.6(3) . . ?
C2A C1A C6A 125.3(3) . . ?
C5A C1A Fe1 69.57(18) . . ?
C2A C1A Fe1 68.96(18) . . ?
C6A C1A Fe1 128.6(2) . . ?
C3A C2A C1A 108.6(3) . . ?
C3A C2A Fe1 69.3(2) . . ?
C1A C2A Fe1 70.46(18) . . ?
C3A C2A H2A 125.7 . . ?
C1A C2A H2A 125.7 . . ?
Fe1 C2A H2A 126.1 . . ?
C2A C3A C4A 108.0(3) . . ?
C2A C3A Fe1 70.33(19) . . ?
C4A C3A Fe1 70.04(19) . . ?
C2A C3A H3A 126.0 . . ?
C4A C3A H3A 126.0 . . ?
Fe1 C3A H3A 125.2 . . ?
C3A C4A C5A 107.7(3) . . ?
C3A C4A Fe1 69.3(2) . . ?
C5A C4A Fe1 70.30(18) . . ?
C3A C4A H4A 126.1 . . ?
C5A C4A H4A 126.1 . . ?
Fe1 C4A H4A 125.9 . . ?
C1A C5A C4A 108.7(3) . . ?
C1A C5A Fe1 70.31(18) . . ?
C4A C5A Fe1 69.25(19) . . ?
C1A C5A H5A 125.7 . . ?
C4A C5A H5A 125.7 . . ?
Fe1 C5A H5A 126.4 . . ?
C1A C6A C7A 114.3(3) . . ?
C1A C6A H6AA 108.7 . . ?
C7A C6A H6AA 108.7 . . ?
C1A C6A H6BA 108.7 . . ?
C7A C6A H6BA 108.7 . . ?
H6AA C6A H6BA 107.6 . . ?
C8A C7A C6A 112.7(3) . . ?
C8A C7A H7AA 109.0 . . ?
C6A C7A H7AA 109.0 . . ?
C8A C7A H7BA 109.0 . . ?
C6A C7A H7BA 109.0 . . ?
H7AA C7A H7BA 107.8 . . ?
C9A C8A C7A 112.9(3) . . ?
C9A C8A H8AA 109.0 . . ?
C7A C8A H8AA 109.0 . . ?
C9A C8A H8BA 109.0 . . ?
C7A C8A H8BA 109.0 . . ?
H8AA C8A H8BA 107.8 . . ?
N1A C9A C8A 112.3(3) . . ?
N1A C9A H9AA 109.1 . . ?
C8A C9A H9AA 109.1 . . ?
N1A C9A H9BA 109.1 . . ?
C8A C9A H9BA 109.1 . . ?
H9AA C9A H9BA 107.9 . . ?
C11A C10A N1A 123.3(3) . . ?
C11A C10A H10A 118.3 . . ?
N1A C10A H10A 118.3 . . ?
C10A C11A C12A 120.8(3) . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
O2A C12A N2A 120.4(3) . . ?
O2A C12A C11A 127.2(3) . . ?
N2A C12A C11A 112.4(3) . . ?
O1A C13A N1A 123.1(3) . . ?
O1A C13A N2A 122.6(3) . . ?
N1A C13A N2A 114.3(3) . . ?
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 C3 2.022(3) . ?
Fe1 C3A 2.026(3) . ?
Fe1 C4 2.029(3) . ?
Fe1 C4A 2.035(3) . ?
Fe1 C2 2.037(3) . ?
Fe1 C5 2.038(3) . ?
Fe1 C2A 2.039(3) . ?
Fe1 C5A 2.049(3) . ?
Fe1 C1 2.050(3) . ?
Fe1 C1A 2.059(3) . ?
O1 C13 1.208(3) . ?
O2 C12 1.231(3) . ?
O1A C13A 1.216(3) . ?
O2A C12A 1.210(4) . ?
N1 C10 1.364(4) . ?
N1 C13 1.383(4) . ?
N1 C9 1.478(4) . ?
N2 C13 1.371(4) . ?
N2 C12 1.375(4) . ?
N2 H2N 0.86(3) . ?
N1A C10A 1.370(4) . ?
N1A C13A 1.375(4) . ?
N1A C9A 1.471(4) . ?
N2A C13A 1.376(4) . ?
N2A C12A 1.399(4) . ?
N2A H2NA 0.80(3) . ?
C1 C2 1.407(4) . ?
C1 C5 1.420(4) . ?
C1 C6 1.507(4) . ?
C2 C3 1.421(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(4) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.504(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.528(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.511(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 C11 1.330(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.424(4) . ?
C11 H11 0.9300 . ?
C1A C5A 1.409(4) . ?
C1A C2A 1.421(4) . ?
C1A C6A 1.501(4) . ?
C2A C3A 1.403(5) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.411(5) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.412(4) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C6A C7A 1.518(4) . ?
C6A H6AA 0.9700 . ?
C6A H6BA 0.9700 . ?
C7A C8A 1.512(4) . ?
C7A H7AA 0.9700 . ?
C7A H7BA 0.9700 . ?
C8A C9A 1.508(4) . ?
C8A H8AA 0.9700 . ?
C8A H8BA 0.9700 . ?
C9A H9AA 0.9700 . ?
C9A H9BA 0.9700 . ?
C10A C11A 1.321(4) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.434(5) . ?
C11A H11A 0.9300 . ?
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
C11A H11A O2 0.93 2.41 3.263(4) 152.2 2_886
C7A H7AA O1A 0.97 2.72 3.525(4) 141.2 2_775
C5 H5 O2 0.93 2.70 3.564(4) 154.5 2_776
C4 H4 O2A 0.93 2.56 3.365(4) 144.7 1_345
N2A H2NA O1A 0.80(3) 2.11(3) 2.911(4) 174(3) 2_875
N2 H2N O2 0.86(3) 1.99(3) 2.841(4) 170(3) 2_886
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
C3 Fe1 C1 C2 -37.7(2) . . . . ?
C3A Fe1 C1 C2 -145.2(6) . . . . ?
C4 Fe1 C1 C2 -81.2(2) . . . . ?
C4A Fe1 C1 C2 50.4(3) . . . . ?
C5 Fe1 C1 C2 -118.4(3) . . . . ?
C2A Fe1 C1 C2 173.63(19) . . . . ?
C5A Fe1 C1 C2 88.7(2) . . . . ?
C1A Fe1 C1 C2 132.2(2) . . . . ?
C3 Fe1 C1 C5 80.8(2) . . . . ?
C3A Fe1 C1 C5 -26.8(8) . . . . ?
C4 Fe1 C1 C5 37.23(19) . . . . ?
C4A Fe1 C1 C5 168.9(3) . . . . ?
C2 Fe1 C1 C5 118.4(3) . . . . ?
C2A Fe1 C1 C5 -67.9(2) . . . . ?
C5A Fe1 C1 C5 -152.87(19) . . . . ?
C1A Fe1 C1 C5 -109.4(2) . . . . ?
C3 Fe1 C1 C6 -158.0(4) . . . . ?
C3A Fe1 C1 C6 94.5(7) . . . . ?
C4 Fe1 C1 C6 158.5(4) . . . . ?
C4A Fe1 C1 C6 -69.9(5) . . . . ?
C2 Fe1 C1 C6 -120.3(4) . . . . ?
C5 Fe1 C1 C6 121.2(4) . . . . ?
C2A Fe1 C1 C6 53.3(4) . . . . ?
C5A Fe1 C1 C6 -31.6(4) . . . . ?
C1A Fe1 C1 C6 11.9(4) . . . . ?
C5 C1 C2 C3 -0.7(3) . . . . ?
C6 C1 C2 C3 -174.6(3) . . . . ?
Fe1 C1 C2 C3 58.5(2) . . . . ?
C5 C1 C2 Fe1 -59.3(2) . . . . ?
C6 C1 C2 Fe1 126.9(3) . . . . ?
C3 Fe1 C2 C1 119.9(3) . . . . ?
C3A Fe1 C2 C1 167.0(3) . . . . ?
C4 Fe1 C2 C1 82.1(2) . . . . ?
C4A Fe1 C2 C1 -154.85(19) . . . . ?
C5 Fe1 C2 C1 38.22(19) . . . . ?
C2A Fe1 C2 C1 -30.3(9) . . . . ?
C5A Fe1 C2 C1 -110.8(2) . . . . ?
C1A Fe1 C2 C1 -70.1(3) . . . . ?
C3A Fe1 C2 C3 47.2(4) . . . . ?
C4 Fe1 C2 C3 -37.7(2) . . . . ?
C4A Fe1 C2 C3 85.3(2) . . . . ?
C5 Fe1 C2 C3 -81.6(2) . . . . ?
C2A Fe1 C2 C3 -150.2(8) . . . . ?
C5A Fe1 C2 C3 129.3(2) . . . . ?
C1 Fe1 C2 C3 -119.9(3) . . . . ?
C1A Fe1 C2 C3 170.0(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
Fe1 C2 C3 C4 60.1(2) . . . . ?
C1 C2 C3 Fe1 -59.4(2) . . . . ?
C3A Fe1 C3 C4 86.0(2) . . . . ?
C4A Fe1 C3 C4 129.1(2) . . . . ?
C2 Fe1 C3 C4 -118.7(3) . . . . ?
C5 Fe1 C3 C4 -37.81(18) . . . . ?
C2A Fe1 C3 C4 52.6(3) . . . . ?
C5A Fe1 C3 C4 167.53(18) . . . . ?
C1 Fe1 C3 C4 -81.7(2) . . . . ?
C1A Fe1 C3 C4 -169.1(7) . . . . ?
C3A Fe1 C3 C2 -155.3(2) . . . . ?
C4 Fe1 C3 C2 118.7(3) . . . . ?
C4A Fe1 C3 C2 -112.2(2) . . . . ?
C5 Fe1 C3 C2 80.9(2) . . . . ?
C2A Fe1 C3 C2 171.3(2) . . . . ?
C5A Fe1 C3 C2 -73.8(2) . . . . ?
C1 Fe1 C3 C2 37.0(2) . . . . ?
C1A Fe1 C3 C2 -50.4(8) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
Fe1 C3 C4 C5 59.8(2) . . . . ?
C2 C3 C4 Fe1 -60.1(2) . . . . ?
C3A Fe1 C4 C3 -109.3(2) . . . . ?
C4A Fe1 C4 C3 -70.5(3) . . . . ?
C2 Fe1 C4 C3 38.27(19) . . . . ?
C5 Fe1 C4 C3 119.0(3) . . . . ?
C2A Fe1 C4 C3 -151.4(2) . . . . ?
C5A Fe1 C4 C3 -51.1(7) . . . . ?
C1 Fe1 C4 C3 81.7(2) . . . . ?
C1A Fe1 C4 C3 176.5(2) . . . . ?
C3 Fe1 C4 C5 -119.0(3) . . . . ?
C3A Fe1 C4 C5 131.7(2) . . . . ?
C4A Fe1 C4 C5 170.4(2) . . . . ?
C2 Fe1 C4 C5 -80.8(2) . . . . ?
C2A Fe1 C4 C5 89.5(2) . . . . ?
C5A Fe1 C4 C5 -170.1(6) . . . . ?
C1 Fe1 C4 C5 -37.30(19) . . . . ?
C1A Fe1 C4 C5 57.5(3) . . . . ?
C3 C4 C5 C1 -0.1(4) . . . . ?
Fe1 C4 C5 C1 59.3(2) . . . . ?
C3 C4 C5 Fe1 -59.4(2) . . . . ?
C2 C1 C5 C4 0.5(3) . . . . ?
C6 C1 C5 C4 174.3(3) . . . . ?
Fe1 C1 C5 C4 -58.8(2) . . . . ?
C2 C1 C5 Fe1 59.4(2) . . . . ?
C6 C1 C5 Fe1 -126.9(3) . . . . ?
C3 Fe1 C5 C4 37.69(19) . . . . ?
C3A Fe1 C5 C4 -66.8(3) . . . . ?
C4A Fe1 C5 C4 -35.3(7) . . . . ?
C2 Fe1 C5 C4 82.1(2) . . . . ?
C2A Fe1 C5 C4 -107.2(2) . . . . ?
C5A Fe1 C5 C4 175.7(3) . . . . ?
C1 Fe1 C5 C4 120.0(3) . . . . ?
C1A Fe1 C5 C4 -150.4(2) . . . . ?
C3 Fe1 C5 C1 -82.3(2) . . . . ?
C3A Fe1 C5 C1 173.2(2) . . . . ?
C4 Fe1 C5 C1 -120.0(3) . . . . ?
C4A Fe1 C5 C1 -155.3(6) . . . . ?
C2 Fe1 C5 C1 -37.88(19) . . . . ?
C2A Fe1 C5 C1 132.78(19) . . . . ?
C5A Fe1 C5 C1 55.8(3) . . . . ?
C1A Fe1 C5 C1 89.6(2) . . . . ?
C2 C1 C6 C7 85.5(4) . . . . ?
C5 C1 C6 C7 -87.1(4) . . . . ?
Fe1 C1 C6 C7 179.0(3) . . . . ?
C1 C6 C7 C8 -178.8(3) . . . . ?
C6 C7 C8 C9 74.0(4) . . . . ?
C10 N1 C9 C8 -89.9(4) . . . . ?
C13 N1 C9 C8 88.1(4) . . . . ?
C7 C8 C9 N1 177.4(3) . . . . ?
C13 N1 C10 C11 5.3(5) . . . . ?
C9 N1 C10 C11 -176.7(3) . . . . ?
N1 C10 C11 C12 -0.8(6) . . . . ?
C13 N2 C12 O2 -176.9(3) . . . . ?
C13 N2 C12 C11 2.4(5) . . . . ?
C10 C11 C12 O2 176.4(4) . . . . ?
C10 C11 C12 N2 -2.8(5) . . . . ?
C12 N2 C13 O1 -179.6(3) . . . . ?
C12 N2 C13 N1 1.7(5) . . . . ?
C10 N1 C13 O1 175.8(3) . . . . ?
C9 N1 C13 O1 -2.2(5) . . . . ?
C10 N1 C13 N2 -5.5(4) . . . . ?
C9 N1 C13 N2 176.5(3) . . . . ?
C3 Fe1 C1A C5A -27.6(8) . . . . ?
C3A Fe1 C1A C5A 81.3(2) . . . . ?
C4 Fe1 C1A C5A 166.2(2) . . . . ?
C4A Fe1 C1A C5A 37.30(19) . . . . ?
C2 Fe1 C1A C5A -70.8(2) . . . . ?
C5 Fe1 C1A C5A -155.42(18) . . . . ?
C2A Fe1 C1A C5A 118.6(3) . . . . ?
C1 Fe1 C1A C5A -111.3(2) . . . . ?
C3 Fe1 C1A C2A -146.2(7) . . . . ?
C3A Fe1 C1A C2A -37.3(2) . . . . ?
C4 Fe1 C1A C2A 47.6(3) . . . . ?
C4A Fe1 C1A C2A -81.3(2) . . . . ?
C2 Fe1 C1A C2A 170.6(2) . . . . ?
C5 Fe1 C1A C2A 86.0(2) . . . . ?
C5A Fe1 C1A C2A -118.6(3) . . . . ?
C1 Fe1 C1A C2A 130.1(2) . . . . ?
C3 Fe1 C1A C6A 94.8(8) . . . . ?
C3A Fe1 C1A C6A -156.3(3) . . . . ?
C4 Fe1 C1A C6A -71.4(4) . . . . ?
C4A Fe1 C1A C6A 159.7(3) . . . . ?
C2 Fe1 C1A C6A 51.6(4) . . . . ?
C5 Fe1 C1A C6A -33.0(3) . . . . ?
C2A Fe1 C1A C6A -119.0(4) . . . . ?
C5A Fe1 C1A C6A 122.4(4) . . . . ?
C1 Fe1 C1A C6A 11.1(3) . . . . ?
C5A C1A C2A C3A -0.4(4) . . . . ?
C6A C1A C2A C3A -177.9(3) . . . . ?
Fe1 C1A C2A C3A 59.0(2) . . . . ?
C5A C1A C2A Fe1 -59.4(2) . . . . ?
C6A C1A C2A Fe1 123.1(3) . . . . ?
C3 Fe1 C2A C3A 50.6(4) . . . . ?
C4 Fe1 C2A C3A 85.2(2) . . . . ?
C4A Fe1 C2A C3A -38.1(2) . . . . ?
C2 Fe1 C2A C3A -166.2(8) . . . . ?
C5 Fe1 C2A C3A 128.5(2) . . . . ?
C5A Fe1 C2A C3A -82.0(2) . . . . ?
C1 Fe1 C2A C3A 168.1(2) . . . . ?
C1A Fe1 C2A C3A -119.7(3) . . . . ?
C3 Fe1 C2A C1A 170.3(2) . . . . ?
C3A Fe1 C2A C1A 119.7(3) . . . . ?
C4 Fe1 C2A C1A -155.08(19) . . . . ?
C4A Fe1 C2A C1A 81.6(2) . . . . ?
C2 Fe1 C2A C1A -46.5(9) . . . . ?
C5 Fe1 C2A C1A -111.8(2) . . . . ?
C5A Fe1 C2A C1A 37.73(18) . . . . ?
C1 Fe1 C2A C1A -72.3(2) . . . . ?
C1A C2A C3A C4A 0.4(4) . . . . ?
Fe1 C2A C3A C4A 60.2(2) . . . . ?
C1A C2A C3A Fe1 -59.7(2) . . . . ?
C3 Fe1 C3A C2A -152.4(2) . . . . ?
C4 Fe1 C3A C2A -110.2(2) . . . . ?
C4A Fe1 C3A C2A 118.6(3) . . . . ?
C2 Fe1 C3A C2A 175.6(2) . . . . ?
C5 Fe1 C3A C2A -71.8(3) . . . . ?
C5A Fe1 C3A C2A 80.8(2) . . . . ?
C1 Fe1 C3A C2A -49.7(7) . . . . ?
C1A Fe1 C3A C2A 37.5(2) . . . . ?
C3 Fe1 C3A C4A 88.9(2) . . . . ?
C4 Fe1 C3A C4A 131.2(2) . . . . ?
C2 Fe1 C3A C4A 57.0(4) . . . . ?
C5 Fe1 C3A C4A 169.59(19) . . . . ?
C2A Fe1 C3A C4A -118.6(3) . . . . ?
C5A Fe1 C3A C4A -37.8(2) . . . . ?
C1 Fe1 C3A C4A -168.3(6) . . . . ?
C1A Fe1 C3A C4A -81.2(2) . . . . ?
C2A C3A C4A C5A -0.3(4) . . . . ?
Fe1 C3A C4A C5A 60.1(2) . . . . ?
C2A C3A C4A Fe1 -60.3(2) . . . . ?
C3 Fe1 C4A C3A -107.3(2) . . . . ?
C4 Fe1 C4A C3A -67.4(3) . . . . ?
C2 Fe1 C4A C3A -150.6(2) . . . . ?
C5 Fe1 C4A C3A -38.7(7) . . . . ?
C2A Fe1 C4A C3A 37.8(2) . . . . ?
C5A Fe1 C4A C3A 118.8(3) . . . . ?
C1 Fe1 C4A C3A 175.2(3) . . . . ?
C1A Fe1 C4A C3A 81.8(2) . . . . ?
C3 Fe1 C4A C5A 133.9(2) . . . . ?
C3A Fe1 C4A C5A -118.8(3) . . . . ?
C4 Fe1 C4A C5A 173.9(2) . . . . ?
C2 Fe1 C4A C5A 90.6(2) . . . . ?
C5 Fe1 C4A C5A -157.5(6) . . . . ?
C2A Fe1 C4A C5A -80.9(2) . . . . ?
C1 Fe1 C4A C5A 56.4(4) . . . . ?
C1A Fe1 C4A C5A -37.0(2) . . . . ?
C2A C1A C5A C4A 0.2(3) . . . . ?
C6A C1A C5A C4A 177.6(3) . . . . ?
Fe1 C1A C5A C4A -58.8(2) . . . . ?
C2A C1A C5A Fe1 59.0(2) . . . . ?
C6A C1A C5A Fe1 -123.6(3) . . . . ?
C3A C4A C5A C1A 0.0(4) . . . . ?
Fe1 C4A C5A C1A 59.4(2) . . . . ?
C3A C4A C5A Fe1 -59.4(2) . . . . ?
C3 Fe1 C5A C1A 174.14(18) . . . . ?
C3A Fe1 C5A C1A -81.9(2) . . . . ?
C4 Fe1 C5A C1A -143.7(6) . . . . ?
C4A Fe1 C5A C1A -119.9(3) . . . . ?
C2 Fe1 C5A C1A 131.69(19) . . . . ?
C5 Fe1 C5A C1A 49.7(3) . . . . ?
C2A Fe1 C5A C1A -38.16(19) . . . . ?
C1 Fe1 C5A C1A 87.8(2) . . . . ?
C3 Fe1 C5A C4A -65.9(3) . . . . ?
C3A Fe1 C5A C4A 38.0(2) . . . . ?
C4 Fe1 C5A C4A -23.7(8) . . . . ?
C2 Fe1 C5A C4A -108.4(2) . . . . ?
C5 Fe1 C5A C4A 169.7(3) . . . . ?
C2A Fe1 C5A C4A 81.8(2) . . . . ?
C1 Fe1 C5A C4A -152.2(2) . . . . ?
C1A Fe1 C5A C4A 119.9(3) . . . . ?
C5A C1A C6A C7A -2.1(5) . . . . ?
C2A C1A C6A C7A 174.9(3) . . . . ?
Fe1 C1A C6A C7A -95.0(3) . . . . ?
C1A C6A C7A C8A -178.0(3) . . . . ?
C6A C7A C8A C9A 173.9(3) . . . . ?
C10A N1A C9A C8A -88.4(4) . . . . ?
C13A N1A C9A C8A 89.4(3) . . . . ?
C7A C8A C9A N1A -177.5(3) . . . . ?
C13A N1A C10A C11A 0.3(5) . . . . ?
C9A N1A C10A C11A 178.1(3) . . . . ?
N1A C10A C11A C12A 0.0(6) . . . . ?
C13A N2A C12A O2A 176.6(3) . . . . ?
C13A N2A C12A C11A -2.5(5) . . . . ?
C10A C11A C12A O2A -178.2(4) . . . . ?
C10A C11A C12A N2A 0.9(5) . . . . ?
C10A N1A C13A O1A 178.7(3) . . . . ?
C9A N1A C13A O1A 0.9(4) . . . . ?
C10A N1A C13A N2A -1.6(4) . . . . ?
C9A N1A C13A N2A -179.4(3) . . . . ?
C12A N2A C13A O1A -177.5(3) . . . . ?
C12A N2A C13A N1A 2.9(5) . . . . ?
