#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301737.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_4301737
loop_
_publ_author_name
'Sounik Saha'
'Ritankar Majumdar'
'Mithun Roy'
'Rajan R. Dighe'
'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
;
An Iron Complex of Dipyridophenazine as a Potent Photocytotoxic Agent in
Visible Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2652
_journal_page_last               2663
_journal_paper_doi               10.1021/ic8022612
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H63 Fe N4 O5'
_chemical_formula_sum            'C48 H63 Fe N4 O5'
_chemical_formula_weight         831.87
_chemical_name_systematic
;
 ?
;
_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                104.387(5)
_cell_angle_beta                 102.537(6)
_cell_angle_gamma                103.424(5)
_cell_formula_units_Z            2
_cell_length_a                   9.657(3)
_cell_length_b                   14.179(4)
_cell_length_c                   18.778(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2317.2(12)
_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    'SHELXL-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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22561
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0647
_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)+(0.0842P)²+0.6093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                5395
_reflns_number_total             8140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022612_si_002.cif
_cod_data_source_block           icarc1
_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               4301737
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 0.14561(6) 0.17776(4) 0.81910(3) 0.03842(19) Uani 1 1 d . . .
O1 O 0.0311(3) 0.12817(19) 0.71454(14) 0.0436(6) Uani 1 1 d . . .
O2 O 0.2013(3) 0.31918(18) 0.83158(14) 0.0423(6) Uani 1 1 d . . .
O3 O 0.2905(3) 0.1755(2) 0.91508(15) 0.0469(7) Uani 1 1 d . . .
N3 N 0.3412(3) 0.1606(2) 0.78125(17) 0.0363(7) Uani 1 1 d . . .
N1 N 0.0350(3) 0.0134(2) 0.82598(18) 0.0422(8) Uani 1 1 d . . .
O4 O 0.4686(3) 0.1099(3) 0.95690(19) 0.0711(9) Uani 1 1 d . . .
C13 C 0.1660(4) 0.0238(3) 0.6614(2) 0.0398(9) Uani 1 1 d . . .
N2 N -0.0052(3) 0.1957(2) 0.88670(18) 0.0438(8) Uani 1 1 d . . .
C35 C 0.4279(4) 0.4578(3) 0.7000(2) 0.0399(9) Uani 1 1 d . . .
C18 C 0.0300(4) 0.0388(3) 0.6676(2) 0.0401(9) Uani 1 1 d . . .
C36 C 0.4714(4) 0.3853(3) 0.7300(2) 0.0410(9) Uani 1 1 d . . .
H36 H 0.5539 0.3669 0.7207 0.049 Uiso 1 1 calc R . .
C32 C 0.2699(4) 0.3642(3) 0.7874(2) 0.0354(8) Uani 1 1 d . . .
C16 C -0.0913(5) -0.1313(3) 0.5846(2) 0.0530(11) Uani 1 1 d . . .
H16 H -0.1787 -0.1842 0.5574 0.064 Uiso 1 1 calc R . .
C12 C -0.0483(4) 0.0183(3) 0.8755(2) 0.0397(9) Uani 1 1 d . . .
C34 C 0.3036(4) 0.4815(3) 0.7153(2) 0.0432(9) Uani 1 1 d . . .
H34 H 0.2729 0.5299 0.6959 0.052 Uiso 1 1 calc R . .
C7 C -0.1598(4) 0.1223(3) 0.9571(2) 0.0466(10) Uani 1 1 d . . .
C4 C -0.1158(4) -0.0670(3) 0.8955(2) 0.0470(10) Uani 1 1 d . . .
C14 C 0.1708(4) -0.0704(3) 0.6190(2) 0.0447(9) Uani 1 1 d . . .
H14 H 0.2623 -0.0791 0.6163 0.054 Uiso 1 1 calc R . .
C31 C 0.3952(4) 0.3396(3) 0.7733(2) 0.0367(8) Uani 1 1 d . . .
C33 C 0.2218(4) 0.4376(3) 0.7577(2) 0.0391(9) Uani 1 1 d . . .
C11 C -0.0707(4) 0.1148(3) 0.9078(2) 0.0405(9) Uani 1 1 d . . .
C17 C -0.1050(4) -0.0400(3) 0.6249(2) 0.0474(10) Uani 1 1 d . . .
C27 C 0.3049(4) 0.1147(3) 0.6971(2) 0.0436(9) Uani 1 1 d . . .
H27A H 0.3884 0.0936 0.6856 0.052 Uiso 1 1 calc R . .
H27B H 0.2930 0.1667 0.6731 0.052 Uiso 1 1 calc R . .
C15 C 0.0427(5) -0.1512(3) 0.5810(2) 0.0476(10) Uani 1 1 d . . .
C29 C 0.4028(4) 0.0995(3) 0.8248(2) 0.0447(9) Uani 1 1 d . . .
H29A H 0.5067 0.1099 0.8270 0.054 Uiso 1 1 calc R . .
H29B H 0.3496 0.0276 0.7992 0.054 Uiso 1 1 calc R . .
C41 C 0.0880(5) 0.4693(3) 0.7740(2) 0.0501(10) Uani 1 1 d . . .
C1 C 0.0475(4) -0.0777(3) 0.7932(2) 0.0507(10) Uani 1 1 d . . .
H1 H 0.1012 -0.0826 0.7576 0.061 Uiso 1 1 calc R . .
C5 C -0.2022(4) -0.0543(4) 0.9488(2) 0.0570(12) Uani 1 1 d . . .
H5 H -0.2436 -0.1096 0.9637 0.068 Uiso 1 1 calc R . .
C28 C 0.4511(4) 0.2650(3) 0.8072(2) 0.0404(9) Uani 1 1 d . . .
H28A H 0.5407 0.2592 0.7935 0.049 Uiso 1 1 calc R . .
H28B H 0.4777 0.2919 0.8628 0.049 Uiso 1 1 calc R . .
C10 C -0.0286(5) 0.2838(3) 0.9148(2) 0.0536(11) Uani 1 1 d . . .
H10 H 0.0158 0.3393 0.9009 0.064 Uiso 1 1 calc R . .
C3 C -0.0966(5) -0.1606(3) 0.8601(3) 0.0575(12) Uani 1 1 d . . .
H3 H -0.1394 -0.2188 0.8715 0.069 Uiso 1 1 calc R . .
C37 C 0.5184(5) 0.5118(3) 0.6556(2) 0.0516(11) Uani 1 1 d . . .
C19 C 0.0406(5) -0.2580(3) 0.5351(3) 0.0626(12) Uani 1 1 d . . .
C23 C -0.2572(4) -0.0229(3) 0.6203(3) 0.0573(11) Uani 1 1 d . . .
C6 C -0.2240(4) 0.0350(4) 0.9770(2) 0.0568(12) Uani 1 1 d . . .
H6 H -0.2823 0.0406 1.0104 0.068 Uiso 1 1 calc R . .
C8 C -0.1802(5) 0.2176(4) 0.9856(3) 0.0606(12) Uani 1 1 d . . .
H8 H -0.2374 0.2262 1.0192 0.073 Uiso 1 1 calc R . .
C9 C -0.1159(5) 0.2980(3) 0.9638(3) 0.0632(13) Uani 1 1 d . . .
H9 H -0.1304 0.3612 0.9816 0.076 Uiso 1 1 calc R . .
C44 C -0.0535(4) 0.3761(3) 0.7445(3) 0.0589(12) Uani 1 1 d . . .
H44A H -0.0830 0.3517 0.6894 0.088 Uiso 1 1 calc R . .
H44B H -0.1323 0.3959 0.7617 0.088 Uiso 1 1 calc R . .
H44C H -0.0330 0.3229 0.7642 0.088 Uiso 1 1 calc R . .
C2 C -0.0155(5) -0.1662(3) 0.8092(3) 0.0592(12) Uani 1 1 d . . .
H2 H -0.0021 -0.2280 0.7855 0.071 Uiso 1 1 calc R . .
C42 C 0.1236(5) 0.5217(3) 0.8610(3) 0.0688(14) Uani 1 1 d . . .
H42A H 0.1564 0.4783 0.8884 0.103 Uiso 1 1 calc R . .
H42B H 0.0359 0.5339 0.8724 0.103 Uiso 1 1 calc R . .
H42C H 0.2009 0.5855 0.8763 0.103 Uiso 1 1 calc R . .
C30 C 0.3888(4) 0.1304(3) 0.9060(2) 0.0462(10) Uani 1 1 d . . .
C43 C 0.0532(6) 0.5469(4) 0.7341(3) 0.0780(15) Uani 1 1 d . . .
H43A H 0.1384 0.6065 0.7515 0.117 Uiso 1 1 calc R . .
H43B H -0.0300 0.5658 0.7464 0.117 Uiso 1 1 calc R . .
H43C H 0.0295 0.5169 0.6795 0.117 Uiso 1 1 calc R . .
C38 C 0.4278(6) 0.5587(4) 0.6061(3) 0.0863(17) Uani 1 1 d . . .
H38A H 0.4881 0.5919 0.5796 0.129 Uiso 1 1 calc R . .
H38B H 0.3950 0.6078 0.6380 0.129 Uiso 1 1 calc R . .
H38C H 0.3429 0.5060 0.5692 0.129 Uiso 1 1 calc R . .
C22 C -0.0561(6) -0.2864(4) 0.4513(3) 0.0964(19) Uani 1 1 d . . .
H22A H -0.1563 -0.2880 0.4507 0.145 Uiso 1 1 calc R . .
H22B H -0.0556 -0.3524 0.4225 0.145 Uiso 1 1 calc R . .
H22C H -0.0166 -0.2364 0.4287 0.145 Uiso 1 1 calc R . .
C39 C 0.6525(6) 0.5973(4) 0.7147(3) 0.0914(18) Uani 1 1 d . . .
H39A H 0.7130 0.5683 0.7451 0.137 Uiso 1 1 calc R . .
H39B H 0.6180 0.6443 0.7475 0.137 Uiso 1 1 calc R . .
H39C H 0.7103 0.6329 0.6884 0.137 Uiso 1 1 calc R . .
C21 C 0.1954(6) -0.2627(4) 0.5325(3) 0.0882(17) Uani 1 1 d . . .
H21A H 0.2349 -0.2164 0.5071 0.132 Uiso 1 1 calc R . .
H21B H 0.1894 -0.3309 0.5047 0.132 Uiso 1 1 calc R . .
H21C H 0.2594 -0.2438 0.5839 0.132 Uiso 1 1 calc R . .
C25 C -0.2645(6) 0.0669(4) 0.5899(3) 0.0920(18) Uani 1 1 d . . .
H25A H -0.1848 0.1266 0.6226 0.138 Uiso 1 1 calc R . .
H25B H -0.3581 0.0796 0.5892 0.138 Uiso 1 1 calc R . .
H25C H -0.2553 0.0507 0.5387 0.138 Uiso 1 1 calc R . .
C40 C 0.5749(8) 0.4373(5) 0.6044(3) 0.105(2) Uani 1 1 d . . .
H40A H 0.6371 0.4100 0.6355 0.157 Uiso 1 1 calc R . .
H40B H 0.6312 0.4724 0.5773 0.157 Uiso 1 1 calc R . .
H40C H 0.4917 0.3826 0.5680 0.157 Uiso 1 1 calc R . .
N4 N 0.2396(14) 0.4922(10) 1.0715(7) 0.229(5) Uani 1 1 d . . .
C24 C -0.2837(5) -0.0015(5) 0.6987(3) 0.0907(18) Uani 1 1 d . . .
H24A H -0.2807 -0.0586 0.7171 0.136 Uiso 1 1 calc R . .
H24B H -0.3794 0.0090 0.6946 0.136 Uiso 1 1 calc R . .
H24C H -0.2078 0.0586 0.7340 0.136 Uiso 1 1 calc R . .
C20 C -0.0237(8) -0.3354(4) 0.5720(4) 0.116(2) Uani 1 1 d . . .
H20A H 0.0375 -0.3180 0.6238 0.174 Uiso 1 1 calc R . .
H20B H -0.0264 -0.4024 0.5432 0.174 Uiso 1 1 calc R . .
H20C H -0.1228 -0.3347 0.5722 0.174 Uiso 1 1 calc R . .
C26 C -0.3849(5) -0.1162(5) 0.5639(4) 0.108(2) Uani 1 1 d . . .
H26A H -0.3679 -0.1323 0.5144 0.162 Uiso 1 1 calc R . .
H26B H -0.4776 -0.1009 0.5595 0.162 Uiso 1 1 calc R . .
H26C H -0.3888 -0.1736 0.5826 0.162 Uiso 1 1 calc R . .
O5 O 0.5653(7) 0.2214(4) 1.1116(4) 0.165(2) Uani 1 1 d . . .
C46 C 0.3285(14) 0.4456(11) 1.0686(6) 0.166(5) Uani 1 1 d . . .
C48 C 0.5827(11) 0.1824(6) 1.2273(5) 0.149(3) Uani 1 1 d . . .
C45 C 0.4341(11) 0.4003(7) 1.0675(6) 0.170(4) Uani 1 1 d . . .
C47 C 0.6039(9) 0.1584(6) 1.1490(6) 0.148(4) 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
O2 Fe1 O1 98.97(11) . . ?
O2 Fe1 O3 100.66(11) . . ?
O1 Fe1 O3 155.55(11) . . ?
O2 Fe1 N2 90.71(11) . . ?
O1 Fe1 N2 107.22(12) . . ?
O3 Fe1 N2 87.02(12) . . ?
O2 Fe1 N3 91.81(10) . . ?
O1 Fe1 N3 88.41(11) . . ?
O3 Fe1 N3 76.56(11) . . ?
N2 Fe1 N3 163.57(12) . . ?
O2 Fe1 N1 164.02(11) . . ?
O1 Fe1 N1 86.75(11) . . ?
O3 Fe1 N1 78.28(10) . . ?
N2 Fe1 N1 73.33(11) . . ?
N3 Fe1 N1 103.31(11) . . ?
C18 O1 Fe1 121.1(2) . . ?
C32 O2 Fe1 125.6(2) . . ?
C30 O3 Fe1 117.9(3) . . ?
C29 N3 C27 113.4(3) . . ?
C29 N3 C28 108.3(3) . . ?
C27 N3 C28 110.1(3) . . ?
C29 N3 Fe1 104.7(2) . . ?
C27 N3 Fe1 112.9(2) . . ?
C28 N3 Fe1 107.0(2) . . ?
C1 N1 C12 117.2(3) . . ?
C1 N1 Fe1 131.3(3) . . ?
C12 N1 Fe1 111.4(2) . . ?
C14 C13 C18 120.6(3) . . ?
C14 C13 C27 121.1(3) . . ?
C18 C13 C27 118.1(3) . . ?
C10 N2 C11 117.7(3) . . ?
C10 N2 Fe1 123.2(3) . . ?
C11 N2 Fe1 118.8(2) . . ?
C34 C35 C36 116.5(3) . . ?
C34 C35 C37 122.4(3) . . ?
C36 C35 C37 121.1(3) . . ?
O1 C18 C13 118.8(3) . . ?
O1 C18 C17 121.5(3) . . ?
C13 C18 C17 119.7(3) . . ?
C31 C36 C35 121.7(3) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
O2 C32 C31 118.4(3) . . ?
O2 C32 C33 122.3(3) . . ?
C31 C32 C33 119.3(3) . . ?
C17 C16 C15 125.7(4) . . ?
C17 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
N1 C12 C4 123.1(4) . . ?
N1 C12 C11 118.0(3) . . ?
C4 C12 C11 118.9(3) . . ?
C35 C34 C33 124.4(4) . . ?
C35 C34 H34 117.8 . . ?
C33 C34 H34 117.8 . . ?
C11 C7 C8 117.3(4) . . ?
C11 C7 C6 119.7(4) . . ?
C8 C7 C6 123.0(4) . . ?
C3 C4 C12 117.1(4) . . ?
C3 C4 C5 123.8(4) . . ?
C12 C4 C5 119.1(4) . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C36 C31 C32 120.7(3) . . ?
C36 C31 C28 119.5(3) . . ?
C32 C31 C28 119.8(3) . . ?
C34 C33 C32 117.4(3) . . ?
C34 C33 C41 121.6(3) . . ?
C32 C33 C41 121.0(3) . . ?
N2 C11 C7 122.6(4) . . ?
N2 C11 C12 117.5(3) . . ?
C7 C11 C12 119.8(3) . . ?
C16 C17 C18 116.1(4) . . ?
C16 C17 C23 121.8(4) . . ?
C18 C17 C23 121.9(4) . . ?
N3 C27 C13 114.7(3) . . ?
N3 C27 H27A 108.6 . . ?
C13 C27 H27A 108.6 . . ?
N3 C27 H27B 108.6 . . ?
C13 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C14 C15 C16 116.2(4) . . ?
C14 C15 C19 124.0(4) . . ?
C16 C15 C19 119.8(4) . . ?
N3 C29 C30 110.1(3) . . ?
N3 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
N3 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C33 C41 C43 111.9(3) . . ?
C33 C41 C42 109.1(3) . . ?
C43 C41 C42 106.9(4) . . ?
C33 C41 C44 111.0(3) . . ?
C43 C41 C44 107.0(4) . . ?
C42 C41 C44 110.9(3) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N3 C28 C31 114.0(3) . . ?
N3 C28 H28A 108.7 . . ?
C31 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
C31 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
N2 C10 C9 123.5(4) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C38 C37 C40 108.7(4) . . ?
C38 C37 C39 108.7(4) . . ?
C40 C37 C39 108.9(4) . . ?
C38 C37 C35 112.0(3) . . ?
C40 C37 C35 110.7(4) . . ?
C39 C37 C35 107.8(3) . . ?
C21 C19 C20 108.9(5) . . ?
C21 C19 C15 112.2(4) . . ?
C20 C19 C15 109.1(4) . . ?
C21 C19 C22 107.2(4) . . ?
C20 C19 C22 109.7(5) . . ?
C15 C19 C22 109.6(4) . . ?
C24 C23 C25 109.9(4) . . ?
C24 C23 C17 110.8(4) . . ?
C25 C23 C17 109.4(4) . . ?
C24 C23 C26 108.4(4) . . ?
C25 C23 C26 106.5(4) . . ?
C17 C23 C26 111.7(4) . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.9(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C30 O3 125.1(4) . . ?
O4 C30 C29 119.3(4) . . ?
O3 C30 C29 115.6(3) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C46 C45 176.0(15) . . ?
O5 C47 C48 112.3(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 O2 1.891(2) . ?
Fe1 O1 1.893(3) . ?
Fe1 O3 2.040(3) . ?
Fe1 N2 2.148(3) . ?
Fe1 N3 2.201(3) . ?
Fe1 N1 2.375(3) . ?
O1 C18 1.348(4) . ?
O2 C32 1.356(4) . ?
O3 C30 1.279(5) . ?
N3 C29 1.468(4) . ?
N3 C27 1.479(5) . ?
N3 C28 1.497(4) . ?
N1 C1 1.331(5) . ?
N1 C12 1.354(4) . ?
O4 C30 1.230(5) . ?
C13 C14 1.392(5) . ?
C13 C18 1.402(5) . ?
C13 C27 1.512(5) . ?
N2 C10 1.321(5) . ?
N2 C11 1.368(5) . ?
C35 C34 1.387(5) . ?
C35 C36 1.392(5) . ?
C35 C37 1.540(5) . ?
C18 C17 1.420(5) . ?
C36 C31 1.387(5) . ?
C36 H36 0.9300 . ?
C32 C31 1.394(5) . ?
C32 C33 1.419(5) . ?
C16 C17 1.379(5) . ?
C16 C15 1.399(6) . ?
C16 H16 0.9300 . ?
C12 C4 1.412(5) . ?
C12 C11 1.439(5) . ?
C34 C33 1.391(5) . ?
C34 H34 0.9300 . ?
C7 C11 1.396(5) . ?
C7 C8 1.400(6) . ?
C7 C6 1.426(6) . ?
C4 C3 1.402(6) . ?
C4 C5 1.440(6) . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C31 C28 1.506(5) . ?
C33 C41 1.529(5) . ?
C17 C23 1.532(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C15 C19 1.538(6) . ?
C29 C30 1.523(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C41 C43 1.534(6) . ?
C41 C42 1.540(6) . ?
C41 C44 1.546(6) . ?
C1 C2 1.397(6) . ?
C1 H1 0.9300 . ?
C5 C6 1.329(6) . ?
C5 H5 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C10 C9 1.386(5) . ?
C10 H10 0.9300 . ?
C3 C2 1.360(6) . ?
C3 H3 0.9300 . ?
C37 C38 1.514(6) . ?
C37 C40 1.526(6) . ?
C37 C39 1.535(6) . ?
C19 C21 1.522(7) . ?
C19 C20 1.523(7) . ?
C19 C22 1.544(7) . ?
C23 C24 1.517(7) . ?
C23 C25 1.529(6) . ?
C23 C26 1.541(6) . ?
C6 H6 0.9300 . ?
C8 C9 1.365(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C2 H2 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N4 C46 1.201(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O5 C47 1.335(8) . ?
C46 C45 1.328(14) . ?
C48 C47 1.494(12) . ?
