#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307557.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_4307557
loop_
_publ_author_name
'Mithun Roy'
'Sounik Saha'
'Ashis K. Patra'
'Munirathinam Nethaji'
'Akhil R. Chakravarty'
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
Ternary Iron(III) Complex Showing Photocleavage of DNA in the Photodynamic
Therapy Window
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4368
_journal_page_last               4370
_journal_paper_doi               10.1021/ic062056l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C48 H57 Fe N6 O4'
_chemical_formula_sum            'C48 H57 Fe N6 O4'
_chemical_formula_weight         837.85
_chemical_name_systematic
;
  ([Bis-(3,5-di-tert-butyl-2-hydroxy-benzyl)-amino]-acetato)
(dipyrido[3,2-d:2',3'-f]quinoxaline)iron(III) acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.844(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.907(6)
_cell_length_b                   13.736(6)
_cell_length_c                   21.759(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4450(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.1167
_diffrn_reflns_av_sigmaI/netI    0.1096
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31803
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0927
_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)+(0.0869P)²+8.7803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2337
_reflns_number_gt                4526
_reflns_number_total             8027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062056l-file001.cif
_cod_data_source_block           icarc1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.97059(6) 0.33219(6) 0.67417(4) 0.0356(3) Uani 1 1 d . . .
C1 C 1.1252(5) 0.2914(5) 0.5706(3) 0.0570(19) Uani 1 1 d . . .
H1 H 1.1361 0.3581 0.5726 0.068 Uiso 1 1 calc R . .
C2 C 1.1722(5) 0.2353(5) 0.5293(4) 0.068(2) Uani 1 1 d . . .
H2 H 1.2149 0.2646 0.5057 0.082 Uiso 1 1 calc R . .
C3 C 1.1566(5) 0.1413(5) 0.5236(4) 0.069(2) Uani 1 1 d . . .
H3 H 1.1848 0.1055 0.4938 0.082 Uiso 1 1 calc R . .
C4 C 1.0964(5) 0.0949(5) 0.5631(3) 0.0542(18) Uani 1 1 d . . .
C5 C 1.0790(5) -0.0090(5) 0.5622(3) 0.0540(18) Uani 1 1 d . . .
C6 C 1.1065(5) -0.1581(6) 0.5245(4) 0.070(2) Uani 1 1 d . . .
H6 H 1.1363 -0.1994 0.4984 0.085 Uiso 1 1 calc R . .
C7 C 1.0465(6) -0.1980(5) 0.5640(4) 0.068(2) Uani 1 1 d . . .
H7 H 1.0370 -0.2649 0.5630 0.082 Uiso 1 1 calc R . .
C8 C 1.0186(5) -0.0481(5) 0.6019(3) 0.0497(17) Uani 1 1 d . . .
C9 C 0.9699(4) 0.0139(4) 0.6429(3) 0.0464(16) Uani 1 1 d . . .
C10 C 0.9073(5) -0.0210(5) 0.6826(3) 0.0586(19) Uani 1 1 d . . .
H10 H 0.8954 -0.0874 0.6842 0.070 Uiso 1 1 calc R . .
C11 C 0.8639(5) 0.0408(5) 0.7188(3) 0.060(2) Uani 1 1 d . . .
H11 H 0.8209 0.0178 0.7447 0.072 Uiso 1 1 calc R . .
C12 C 0.8841(5) 0.1388(5) 0.7170(3) 0.0542(19) Uani 1 1 d . . .
H12 H 0.8539 0.1808 0.7423 0.065 Uiso 1 1 calc R . .
C13 C 0.9873(4) 0.1142(5) 0.6433(3) 0.0426(15) Uani 1 1 d . . .
C14 C 1.0511(4) 0.1551(5) 0.6031(3) 0.0430(15) Uani 1 1 d . . .
C15 C 0.8808(4) 0.4348(4) 0.7685(3) 0.0373(14) Uani 1 1 d . . .
C16 C 0.8769(4) 0.4326(5) 0.8339(3) 0.0418(15) Uani 1 1 d . . .
C17 C 0.8729(4) 0.5221(5) 0.8640(3) 0.0481(17) Uani 1 1 d . . .
H17 H 0.8707 0.5214 0.9066 0.058 Uiso 1 1 calc R . .
C18 C 0.8719(4) 0.6121(5) 0.8348(3) 0.0462(16) Uani 1 1 d . . .
C19 C 0.8760(4) 0.6118(5) 0.7711(3) 0.0440(16) Uani 1 1 d . . .
H19 H 0.8761 0.6707 0.7500 0.053 Uiso 1 1 calc R . .
C20 C 0.8801(4) 0.5251(4) 0.7385(3) 0.0382(14) Uani 1 1 d . . .
C21 C 0.8755(4) 0.3371(5) 0.8689(3) 0.0515(17) Uani 1 1 d . . .
C22 C 0.8772(6) 0.3524(6) 0.9388(3) 0.079(3) Uani 1 1 d . . .
H22A H 0.8762 0.2904 0.9591 0.119 Uiso 1 1 calc R . .
H22B H 0.8256 0.3896 0.9493 0.119 Uiso 1 1 calc R . .
H22C H 0.9308 0.3869 0.9519 0.119 Uiso 1 1 calc R . .
C23 C 0.7894(5) 0.2807(5) 0.8502(3) 0.062(2) Uani 1 1 d . . .
H23A H 0.7886 0.2203 0.8724 0.093 Uiso 1 1 calc R . .
H23B H 0.7877 0.2677 0.8069 0.093 Uiso 1 1 calc R . .
H23C H 0.7380 0.3189 0.8598 0.093 Uiso 1 1 calc R . .
C24 C 0.9586(5) 0.2757(5) 0.8564(3) 0.064(2) Uani 1 1 d . . .
H24A H 0.9564 0.2157 0.8789 0.096 Uiso 1 1 calc R . .
H24B H 1.0119 0.3110 0.8693 0.096 Uiso 1 1 calc R . .
H24C H 0.9596 0.2619 0.8132 0.096 Uiso 1 1 calc R . .
C25 C 0.8700(5) 0.7062(6) 0.8731(3) 0.061(2) Uani 1 1 d . . .
C26 C 0.8579(7) 0.7964(6) 0.8335(4) 0.104(3) Uani 1 1 d . . .
H26A H 0.8570 0.8530 0.8594 0.156 Uiso 1 1 calc R . .
H26B H 0.8021 0.7920 0.8096 0.156 Uiso 1 1 calc R . .
H26C H 0.9066 0.8014 0.8065 0.156 Uiso 1 1 calc R . .
C27 C 0.9568(5) 0.7158(6) 0.9127(4) 0.079(3) Uani 1 1 d . . .
H27A H 0.9647 0.6592 0.9382 0.119 Uiso 1 1 calc R . .
H27B H 0.9538 0.7727 0.9381 0.119 Uiso 1 1 calc R . .
H27C H 1.0067 0.7216 0.8866 0.119 Uiso 1 1 calc R . .
C28 C 0.7924(5) 0.7022(7) 0.9167(4) 0.086(3) Uani 1 1 d . . .
H28A H 0.7991 0.6458 0.9426 0.129 Uiso 1 1 calc R . .
H28B H 0.7364 0.6985 0.8931 0.129 Uiso 1 1 calc R . .
H28C H 0.7932 0.7597 0.9418 0.129 Uiso 1 1 calc R . .
C29 C 0.8824(4) 0.5274(4) 0.6691(3) 0.0371(14) Uani 1 1 d . . .
H29A H 0.8317 0.4909 0.6516 0.045 Uiso 1 1 calc R . .
H29B H 0.8762 0.5943 0.6552 0.045 Uiso 1 1 calc R . .
C30 C 0.9597(4) 0.4846(4) 0.5782(2) 0.0397(15) Uani 1 1 d . . .
H30A H 1.0194 0.4833 0.5624 0.048 Uiso 1 1 calc R . .
H30B H 0.9300 0.5435 0.5633 0.048 Uiso 1 1 calc R . .
C31 C 0.9078(4) 0.3976(5) 0.5548(3) 0.0429(15) Uani 1 1 d . . .
C32 C 1.0465(4) 0.5414(4) 0.6694(3) 0.0362(14) Uani 1 1 d . . .
H32A H 1.0394 0.5567 0.7124 0.043 Uiso 1 1 calc R . .
H32B H 1.0486 0.6025 0.6471 0.043 Uiso 1 1 calc R . .
C33 C 1.1337(4) 0.4902(4) 0.6638(2) 0.0334(13) Uani 1 1 d . . .
C34 C 1.2014(4) 0.5281(4) 0.6292(3) 0.0386(14) Uani 1 1 d . . .
H34 H 1.1910 0.5848 0.6066 0.046 Uiso 1 1 calc R . .
C35 C 1.2843(4) 0.4824(5) 0.6279(3) 0.0448(16) Uani 1 1 d . . .
C36 C 1.2988(4) 0.4028(5) 0.6656(3) 0.0497(17) Uani 1 1 d . . .
H36 H 1.3557 0.3747 0.6673 0.060 Uiso 1 1 calc R . .
C37 C 1.2336(4) 0.3620(5) 0.7011(3) 0.0472(16) Uani 1 1 d . . .
C38 C 1.1483(4) 0.4030(4) 0.6972(3) 0.0369(14) Uani 1 1 d . . .
C39 C 1.3579(5) 0.5162(5) 0.5851(3) 0.059(2) Uani 1 1 d . . .
C40 C 1.3437(5) 0.6207(6) 0.5637(4) 0.088(3) Uani 1 1 d . . .
H40A H 1.3450 0.6632 0.5988 0.132 Uiso 1 1 calc R . .
H40B H 1.2866 0.6262 0.5416 0.132 Uiso 1 1 calc R . .
H40C H 1.3906 0.6388 0.5372 0.132 Uiso 1 1 calc R . .
C41 C 1.4497(5) 0.5116(7) 0.6190(5) 0.104(4) Uani 1 1 d . . .
H41A H 1.4613 0.4462 0.6327 0.156 Uiso 1 1 calc R . .
H41B H 1.4505 0.5545 0.6539 0.156 Uiso 1 1 calc R . .
H41C H 1.4951 0.5313 0.5918 0.156 Uiso 1 1 calc R . .
C42 C 1.3552(9) 0.4493(8) 0.5300(5) 0.158(6) Uani 1 1 d . . .
H42A H 1.3645 0.3834 0.5436 0.238 Uiso 1 1 calc R . .
H42B H 1.4016 0.4674 0.5032 0.238 Uiso 1 1 calc R . .
H42C H 1.2978 0.4546 0.5083 0.238 Uiso 1 1 calc R . .
C43 C 1.2578(5) 0.2763(6) 0.7462(4) 0.065(2) Uani 1 1 d . . .
C44 C 1.2045(6) 0.1865(6) 0.7296(4) 0.089(3) Uani 1 1 d . . .
H44A H 1.1415 0.2015 0.7289 0.134 Uiso 1 1 calc R . .
H44B H 1.2179 0.1366 0.7596 0.134 Uiso 1 1 calc R . .
H44C H 1.2199 0.1640 0.6897 0.134 Uiso 1 1 calc R . .
C45 C 1.2393(6) 0.3106(7) 0.8118(4) 0.089(3) Uani 1 1 d . . .
H45A H 1.2742 0.3678 0.8214 0.133 Uiso 1 1 calc R . .
H45B H 1.2555 0.2600 0.8406 0.133 Uiso 1 1 calc R . .
H45C H 1.1766 0.3254 0.8141 0.133 Uiso 1 1 calc R . .
C46 C 1.3588(5) 0.2532(7) 0.7475(5) 0.103(4) Uani 1 1 d . . .
H46A H 1.3924 0.3107 0.7587 0.155 Uiso 1 1 calc R . .
H46B H 1.3748 0.2316 0.7076 0.155 Uiso 1 1 calc R . .
H46C H 1.3723 0.2029 0.7772 0.155 Uiso 1 1 calc R . .
C47 C 1.1109(9) 0.5204(9) 0.8425(6) 0.133(4) Uani 1 1 d . . .
C48 C 1.1244(9) 0.4864(11) 0.9058(7) 0.132(5) Uani 1 1 d . . .
N1 N 1.0658(3) 0.2534(4) 0.6069(2) 0.0464(14) Uani 1 1 d . . .
N2 N 0.9449(3) 0.1765(3) 0.6806(2) 0.0422(12) Uani 1 1 d . . .
N3 N 1.1232(4) -0.0636(4) 0.5223(3) 0.0667(18) Uani 1 1 d . . .
N4 N 1.0027(4) -0.1453(4) 0.6026(3) 0.0628(17) Uani 1 1 d . . .
N5 N 0.9669(3) 0.4861(3) 0.64598(19) 0.0318(11) Uani 1 1 d . . .
N6 N 1.1290(13) 0.4596(14) 0.9568(6) 0.244(9) Uani 1 1 d . . .
O1 O 0.8853(2) 0.3542(3) 0.73497(18) 0.0391(10) Uani 1 1 d . . .
O2 O 1.0765(3) 0.3621(3) 0.72316(18) 0.0415(10) Uani 1 1 d . . .
O3 O 0.8966(3) 0.3309(3) 0.59513(18) 0.0461(10) Uani 1 1 d . . .
O4 O 0.8823(3) 0.3939(4) 0.5007(2) 0.0645(14) 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'
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
O1 Fe1 O2 98.08(17) . . ?
O1 Fe1 O3 103.89(17) . . ?
O2 Fe1 O3 152.99(16) . . ?
O1 Fe1 N2 89.17(17) . . ?
O2 Fe1 N2 108.63(18) . . ?
O3 Fe1 N2 87.40(18) . . ?
O1 Fe1 N5 91.90(16) . . ?
O2 Fe1 N5 87.54(16) . . ?
O3 Fe1 N5 76.33(17) . . ?
N2 Fe1 N5 163.48(18) . . ?
O1 Fe1 N1 161.72(17) . . ?
O2 Fe1 N1 86.50(18) . . ?
O3 Fe1 N1 77.55(18) . . ?
N2 Fe1 N1 72.63(17) . . ?
N5 Fe1 N1 106.02(17) . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.7(6) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C14 C4 C3 116.7(6) . . ?
C14 C4 C5 119.9(6) . . ?
C3 C4 C5 123.4(6) . . ?
N3 C5 C8 122.7(6) . . ?
N3 C5 C4 117.7(6) . . ?
C8 C5 C4 119.6(6) . . ?
N3 C6 C7 122.6(7) . . ?
N3 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
N4 C7 C6 122.6(7) . . ?
N4 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N4 C8 C5 120.6(6) . . ?
N4 C8 C9 118.4(6) . . ?
C5 C8 C9 121.0(6) . . ?
C10 C9 C13 117.7(6) . . ?
C10 C9 C8 123.5(6) . . ?
C13 C9 C8 118.8(6) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
N2 C12 C11 123.4(6) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N2 C13 C9 122.2(5) . . ?
N2 C13 C14 117.3(6) . . ?
C9 C13 C14 120.5(6) . . ?
N1 C14 C4 122.7(5) . . ?
N1 C14 C13 117.2(5) . . ?
C4 C14 C13 120.1(6) . . ?
O1 C15 C20 118.7(5) . . ?
O1 C15 C16 122.3(5) . . ?
C20 C15 C16 119.0(6) . . ?
C17 C16 C15 116.9(6) . . ?
C17 C16 C21 121.7(6) . . ?
C15 C16 C21 121.4(6) . . ?
C18 C17 C16 124.8(6) . . ?
C18 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
C17 C18 C19 116.9(6) . . ?
C17 C18 C25 120.0(6) . . ?
C19 C18 C25 123.0(6) . . ?
C18 C19 C20 121.1(6) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 121.3(5) . . ?
C19 C20 C29 119.7(5) . . ?
C15 C20 C29 119.0(5) . . ?
C16 C21 C24 110.8(5) . . ?
C16 C21 C22 112.2(6) . . ?
C24 C21 C22 106.1(6) . . ?
C16 C21 C23 109.6(5) . . ?
C24 C21 C23 110.4(6) . . ?
C22 C21 C23 107.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 109.0(7) . . ?
C26 C25 C28 108.0(7) . . ?
C27 C25 C28 107.4(6) . . ?
C26 C25 C18 112.6(6) . . ?
C27 C25 C18 109.9(6) . . ?
C28 C25 C18 109.8(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C20 113.0(5) . . ?
N5 C29 H29A 109.0 . . ?
C20 C29 H29A 109.0 . . ?
N5 C29 H29B 109.0 . . ?
C20 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N5 C30 C31 111.2(5) . . ?
N5 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N5 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
O4 C31 O3 125.7(6) . . ?
O4 C31 C30 119.5(6) . . ?
O3 C31 C30 114.8(5) . . ?
N5 C32 C33 114.7(5) . . ?
N5 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N5 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C34 C33 C38 119.9(5) . . ?
C34 C33 C32 121.8(5) . . ?
C38 C33 C32 118.2(5) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 117.5(5) . . ?
C36 C35 C39 120.1(6) . . ?
C34 C35 C39 122.4(6) . . ?
C35 C36 C37 123.8(6) . . ?
C35 C36 H36 118.1 . . ?
C37 C36 H36 118.1 . . ?
C38 C37 C36 117.8(6) . . ?
C38 C37 C43 121.7(5) . . ?
C36 C37 C43 120.4(6) . . ?
O2 C38 C37 123.1(5) . . ?
O2 C38 C33 117.4(5) . . ?
C37 C38 C33 119.5(5) . . ?
C42 C39 C40 109.5(8) . . ?
C42 C39 C41 110.3(8) . . ?
C40 C39 C41 107.2(6) . . ?
C42 C39 C35 107.7(6) . . ?
C40 C39 C35 112.1(6) . . ?
C41 C39 C35 110.1(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C46 110.0(7) . . ?
C44 C43 C45 110.9(7) . . ?
C46 C43 C45 105.4(7) . . ?
C44 C43 C37 111.4(7) . . ?
C46 C43 C37 111.3(6) . . ?
C45 C43 C37 107.6(6) . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N6 C48 C47 175.4(17) . . ?
C1 N1 C14 117.6(5) . . ?
C1 N1 Fe1 129.2(4) . . ?
C14 N1 Fe1 113.1(4) . . ?
C12 N2 C13 117.4(5) . . ?
C12 N2 Fe1 123.0(4) . . ?
C13 N2 Fe1 119.5(4) . . ?
C6 N3 C5 115.2(6) . . ?
C7 N4 C8 116.3(6) . . ?
C30 N5 C32 111.6(4) . . ?
C30 N5 C29 108.8(4) . . ?
C32 N5 C29 111.4(4) . . ?
C30 N5 Fe1 105.4(3) . . ?
C32 N5 Fe1 113.0(3) . . ?
C29 N5 Fe1 106.3(3) . . ?
C15 O1 Fe1 124.5(3) . . ?
C38 O2 Fe1 120.4(3) . . ?
C31 O3 Fe1 119.8(4) . . ?
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 O1 1.904(4) . ?
Fe1 O2 1.905(4) . ?
Fe1 O3 1.997(4) . ?
Fe1 N2 2.179(5) . ?
Fe1 N5 2.201(5) . ?
Fe1 N1 2.352(5) . ?
C1 N1 1.324(7) . ?
C1 C2 1.398(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.316(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(9) . ?
C3 H3 0.9300 . ?
C4 C14 1.400(8) . ?
C4 C5 1.450(9) . ?
C5 N3 1.343(8) . ?
C5 C8 1.386(9) . ?
C6 N3 1.324(9) . ?
C6 C7 1.384(10) . ?
C6 H6 0.9300 . ?
C7 N4 1.309(9) . ?
C7 H7 0.9300 . ?
C8 N4 1.357(8) . ?
C8 C9 1.453(9) . ?
C9 C10 1.389(8) . ?
C9 C13 1.402(8) . ?
C10 C11 1.346(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C12 N2 1.336(7) . ?
C12 H12 0.9300 . ?
C13 N2 1.357(7) . ?
C13 C14 1.438(8) . ?
C14 N1 1.369(7) . ?
C15 O1 1.330(7) . ?
C15 C20 1.401(8) . ?
C15 C16 1.428(8) . ?
C16 C17 1.394(9) . ?
C16 C21 1.517(9) . ?
C17 C18 1.389(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(8) . ?
C18 C25 1.540(9) . ?
C19 C20 1.390(8) . ?
C19 H19 0.9300 . ?
C20 C29 1.512(8) . ?
C21 C24 1.534(9) . ?
C21 C22 1.536(9) . ?
C21 C23 1.537(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.514(11) . ?
C25 C27 1.524(10) . ?
C25 C28 1.534(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N5 1.492(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N5 1.474(7) . ?
C30 C31 1.499(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O4 1.220(7) . ?
C31 O3 1.286(7) . ?
C32 N5 1.478(7) . ?
C32 C33 1.488(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.391(7) . ?
C33 C38 1.413(8) . ?
C34 C35 1.387(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(8) . ?
C35 C39 1.546(8) . ?
C36 C37 1.391(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.389(8) . ?
C37 C43 1.563(9) . ?
C38 O2 1.356(6) . ?
C39 C42 1.509(11) . ?
C39 C40 1.521(10) . ?
C39 C41 1.524(11) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.502(11) . ?
C43 C46 1.537(10) . ?
C43 C45 1.542(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.460(17) . ?
C48 N6 1.168(16) . ?
