#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306021.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_4306021
loop_
_publ_author_name
'Chuanjiang Hu'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
Hydrogen Bonding Influence of 1,10-Phenanthroline on Five-Coordinate
High-Spin Imidazole-Ligated Iron(II) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8884
_journal_page_last               8895
_journal_paper_doi               10.1021/ic8009496
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         2(C40H50FeN6),2(C12N2H8)
_chemical_formula_sum            'C104 H116 Fe2 N16'
_chemical_formula_weight         1701.83
_chemical_melting_point          ?
_chemical_name_common            '[Fe(OEP)(2-MeHIm)](1,10-phenathroline)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.319(2)
_cell_length_b                   19.1907(14)
_cell_length_c                   18.3944(13)
_cell_measurement_reflns_used    8494
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1916
_cell_measurement_theta_min      2.4557
_cell_volume                     8937.6(12)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT/XPREP (Bruker,2007; Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'XCIF (Sheldrick, 2008)/enCIFER (CCDC, 2005)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            181135
_diffrn_reflns_theta_full        29.55
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.383
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_correction_T_min  0.8495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.070(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         24415
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+6.5330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                21117
_reflns_number_total             24415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009496_si_002_3.cif
_cod_data_source_block           '[Fe(OEP)(2-MeHIm)](1,10-phenathroline)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     P2c-2ac
_cod_database_code               4306021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.545675(13) 0.977877(17) 0.778469(19) 0.01630(7) Uani 1 1 d . . .
N11 N 0.50040(8) 0.88726(10) 0.76767(13) 0.0184(4) Uani 1 1 d . . .
N12 N 0.56835(9) 0.96475(11) 0.67011(13) 0.0196(4) Uani 1 1 d . . .
N13 N 0.61262(8) 1.04139(11) 0.79142(13) 0.0192(4) Uani 1 1 d . . .
N14 N 0.54640(8) 0.96139(12) 0.88962(13) 0.0168(4) Uani 1 1 d . . .
C1A1 C 0.47310(10) 0.85469(13) 0.82245(14) 0.0168(5) Uani 1 1 d . . .
C1A2 C 0.48319(10) 0.85911(14) 0.70380(15) 0.0196(5) Uani 1 1 d . . .
C1A3 C 0.54309(11) 0.92391(15) 0.61955(16) 0.0219(5) Uani 1 1 d . . .
C1A4 C 0.60708(11) 1.00036(15) 0.63353(16) 0.0229(5) Uani 1 1 d . . .
C1A5 C 0.64487(10) 1.06744(12) 0.73798(18) 0.0223(6) Uani 1 1 d . . .
C1A6 C 0.63051(10) 1.06891(13) 0.85538(16) 0.0213(5) Uani 1 1 d . . .
C1A7 C 0.57473(10) 0.99851(13) 0.94053(15) 0.0194(5) Uani 1 1 d . . .
C1A8 C 0.51451(10) 0.91694(13) 0.92763(14) 0.0167(5) Uani 1 1 d . . .
C1B1 C 0.43635(10) 0.80394(13) 0.79122(15) 0.0181(5) Uani 1 1 d . . .
C1B2 C 0.44195(11) 0.80723(15) 0.71796(18) 0.0232(6) Uani 1 1 d . . .
C1B3 C 0.56621(12) 0.93528(15) 0.54857(16) 0.0259(6) Uani 1 1 d . . .
C1B4 C 0.60687(11) 0.98096(15) 0.55771(16) 0.0247(6) Uani 1 1 d . . .
C1B5 C 0.68352(10) 1.11441(12) 0.76900(18) 0.0240(6) Uani 1 1 d . . .
C1B6 C 0.67442(10) 1.11674(13) 0.84202(17) 0.0235(5) Uani 1 1 d . . .
C1B7 C 0.56100(11) 0.97559(13) 1.01303(15) 0.0204(5) Uani 1 1 d . . .
C1B8 C 0.52317(10) 0.92599(14) 1.00575(15) 0.0198(5) Uani 1 1 d . . .
C1M1 C 0.50246(11) 0.87730(15) 0.63528(16) 0.0238(5) Uani 1 1 d . . .
H1M1 H 0.4860 0.8555 0.5948 0.029 Uiso 1 1 calc R . .
C1M2 C 0.64145(10) 1.04856(13) 0.66526(17) 0.0226(5) Uani 1 1 d . . .
H1M2 H 0.6654 1.0711 0.6332 0.027 Uiso 1 1 calc R . .
C1M3 C 0.61200(10) 1.04995(13) 0.92377(16) 0.0213(5) Uani 1 1 d . . .
H1M3 H 0.6263 1.0748 0.9638 0.026 Uiso 1 1 calc R . .
C1M4 C 0.48003(10) 0.86791(13) 0.89616(15) 0.0180(5) Uani 1 1 d . . .
H1M4 H 0.4593 0.8410 0.9288 0.022 Uiso 1 1 calc R . .
N15 N 0.48789(8) 1.05879(10) 0.77396(13) 0.0171(4) Uani 1 1 d . . .
C11 C 0.43535(10) 1.05829(12) 0.77561(15) 0.0186(4) Uani 1 1 d . . .
N16 N 0.41615(8) 1.12429(10) 0.77495(15) 0.0210(4) Uani 1 1 d . . .
H16 H 0.3826 1.1362 0.7754 0.025 Uiso 1 1 calc R . .
C12 C 0.45852(11) 1.16944(13) 0.77347(19) 0.0267(5) Uani 1 1 d . . .
H12 H 0.4572 1.2189 0.7734 0.032 Uiso 1 1 calc R . .
C13 C 0.50261(10) 1.12869(13) 0.77217(17) 0.0223(5) Uani 1 1 d . . .
H13 H 0.5379 1.1454 0.7703 0.027 Uiso 1 1 calc R . .
C14 C 0.40090(10) 0.99578(13) 0.77957(18) 0.0225(5) Uani 1 1 d . . .
H14A H 0.4139 0.9603 0.7456 0.034 Uiso 1 1 calc R . .
H14B H 0.3647 1.0087 0.7665 0.034 Uiso 1 1 calc R . .
H14C H 0.4014 0.9771 0.8291 0.034 Uiso 1 1 calc R . .
C111 C 0.39879(11) 0.76021(14) 0.83536(18) 0.0237(6) Uani 1 1 d . . .
H11A H 0.4184 0.7388 0.8762 0.028 Uiso 1 1 calc R . .
H11B H 0.3851 0.7220 0.8044 0.028 Uiso 1 1 calc R . .
C112 C 0.35215(12) 0.80126(16) 0.8660(2) 0.0329(7) Uani 1 1 d . . .
H11C H 0.3653 0.8411 0.8940 0.049 Uiso 1 1 calc R . .
H11D H 0.3312 0.7710 0.8978 0.049 Uiso 1 1 calc R . .
H11E H 0.3300 0.8180 0.8259 0.049 Uiso 1 1 calc R . .
C121 C 0.41130(12) 0.76988(17) 0.65834(17) 0.0306(6) Uani 1 1 d . . .
H12B H 0.3812 0.7450 0.6809 0.037 Uiso 1 1 calc R . .
H12C H 0.3965 0.8053 0.6249 0.037 Uiso 1 1 calc R . .
C122 C 0.44271(14) 0.71867(18) 0.61446(19) 0.0352(7) Uani 1 1 d . . .
H12D H 0.4732 0.7423 0.5928 0.053 Uiso 1 1 calc R . .
H12E H 0.4205 0.6994 0.5758 0.053 Uiso 1 1 calc R . .
H12F H 0.4550 0.6809 0.6461 0.053 Uiso 1 1 calc R . .
C131 C 0.54957(12) 0.89820(18) 0.47974(17) 0.0317(7) Uani 1 1 d . . .
H13B H 0.5564 0.9290 0.4376 0.038 Uiso 1 1 calc R . .
H13C H 0.5111 0.8890 0.4817 0.038 Uiso 1 1 calc R . .
C132 C 0.57887(17) 0.8291(2) 0.4685(2) 0.0562(11) Uani 1 1 d . . .
H13D H 0.6170 0.8377 0.4673 0.084 Uiso 1 1 calc R . .
H13E H 0.5677 0.8081 0.4224 0.084 Uiso 1 1 calc R . .
H13F H 0.5706 0.7973 0.5086 0.084 Uiso 1 1 calc R . .
C141 C 0.64824(13) 1.00171(17) 0.50299(18) 0.0328(7) Uani 1 1 d . . .
H14D H 0.6565 1.0519 0.5086 0.039 Uiso 1 1 calc R . .
H14E H 0.6344 0.9943 0.4532 0.039 Uiso 1 1 calc R . .
C142 C 0.69870(13) 0.95887(18) 0.5134(2) 0.0389(7) Uani 1 1 d . . .
H14F H 0.7130 0.9673 0.5622 0.058 Uiso 1 1 calc R . .
H14G H 0.7249 0.9726 0.4769 0.058 Uiso 1 1 calc R . .
H14H H 0.6905 0.9092 0.5079 0.058 Uiso 1 1 calc R . .
C151 C 0.72744(11) 1.14892(14) 0.72710(19) 0.0297(7) Uani 1 1 d . . .
H15A H 0.7408 1.1892 0.7553 0.036 Uiso 1 1 calc R . .
H15B H 0.7133 1.1668 0.6806 0.036 Uiso 1 1 calc R . .
C152 C 0.77368(12) 1.09875(16) 0.7111(2) 0.0377(8) Uani 1 1 d . . .
H15C H 0.7873 1.0799 0.7569 0.057 Uiso 1 1 calc R . .
H15D H 0.8019 1.1241 0.6859 0.057 Uiso 1 1 calc R . .
H15E H 0.7612 1.0605 0.6803 0.057 Uiso 1 1 calc R . .
C161 C 0.70289(11) 1.15825(13) 0.89947(16) 0.0262(5) Uani 1 1 d . . .
H16B H 0.6766 1.1786 0.9331 0.031 Uiso 1 1 calc R . .
H16C H 0.7219 1.1972 0.8759 0.031 Uiso 1 1 calc R . .
C162 C 0.74312(12) 1.11397(15) 0.94419(17) 0.0336(6) Uani 1 1 d . . .
H16A H 0.7242 1.0774 0.9707 0.050 Uiso 1 1 calc R . .
H16D H 0.7616 1.1441 0.9788 0.050 Uiso 1 1 calc R . .
H16E H 0.7688 1.0926 0.9111 0.050 Uiso 1 1 calc R . .
C171 C 0.58886(12) 0.99846(17) 1.08139(17) 0.0273(6) Uani 1 1 d . . .
H17A H 0.5664 0.9873 1.1239 0.033 Uiso 1 1 calc R . .
H17B H 0.5937 1.0496 1.0800 0.033 Uiso 1 1 calc R . .
C172 C 0.64305(12) 0.96332(17) 1.09110(18) 0.0327(7) Uani 1 1 d . . .
H17C H 0.6383 0.9128 1.0952 0.049 Uiso 1 1 calc R . .
H17D H 0.6600 0.9811 1.1353 0.049 Uiso 1 1 calc R . .
H17E H 0.6654 0.9737 1.0490 0.049 Uiso 1 1 calc R . .
C181 C 0.49792(11) 0.88372(16) 1.06465(16) 0.0262(6) Uani 1 1 d . . .
H18A H 0.4644 0.8637 1.0462 0.031 Uiso 1 1 calc R . .
H18B H 0.4893 0.9146 1.1061 0.031 Uiso 1 1 calc R . .
C182 C 0.53342(16) 0.82492(18) 1.0911(2) 0.0445(9) Uani 1 1 d . . .
H18C H 0.5125 0.7918 1.1197 0.053 Uiso 1 1 calc R . .
H18D H 0.5617 0.8442 1.1214 0.053 Uiso 1 1 calc R . .
H18E H 0.5489 0.8009 1.0492 0.053 Uiso 1 1 calc R . .
Fe2 Fe 0.552043(13) 0.521117(19) 0.24856(2) 0.01956(8) Uani 1 1 d . . .
N21 N 0.50631(8) 0.61068(11) 0.26194(13) 0.0212(5) Uani 1 1 d . . .
N22 N 0.57408(11) 0.52999(14) 0.35726(15) 0.0318(6) Uani 1 1 d . . .
N23 N 0.61951(9) 0.45887(12) 0.23209(14) 0.0232(5) Uani 1 1 d . . .
N24 N 0.55274(8) 0.54078(13) 0.13775(14) 0.0207(5) Uani 1 1 d . . .
C2A1 C 0.47898(10) 0.64563(13) 0.20845(16) 0.0204(5) Uani 1 1 d . . .
C2A2 C 0.48789(12) 0.63642(17) 0.32751(19) 0.0309(7) Uani 1 1 d . . .
C2A3 C 0.54749(13) 0.56732(19) 0.4095(2) 0.0332(7) Uani 1 1 d . . .
C2A4 C 0.61195(13) 0.49144(17) 0.39278(18) 0.0302(6) Uani 1 1 d . . .
C2A5 C 0.65178(10) 0.43108(13) 0.28577(18) 0.0244(6) Uani 1 1 d . . .
C2A6 C 0.63974(10) 0.43633(13) 0.16707(17) 0.0218(5) Uani 1 1 d . . .
C2A7 C 0.58154(11) 0.50643(14) 0.08582(16) 0.0221(5) Uani 1 1 d . . .
C2A8 C 0.51936(11) 0.58543(15) 0.10043(16) 0.0237(6) Uani 1 1 d . . .
C2B1 C 0.44165(11) 0.69425(14) 0.2408(2) 0.0252(6) Uani 1 1 d . . .
C2B2 C 0.44683(12) 0.68819(18) 0.31482(19) 0.0304(7) Uani 1 1 d . B .
C2B3 C 0.56976(14) 0.55235(19) 0.48135(18) 0.0363(7) Uani 1 1 d . . .
C2B4 C 0.61015(14) 0.5068(2) 0.4706(2) 0.0386(8) Uani 1 1 d . . .
C2B5 C 0.69254(10) 0.38829(12) 0.25258(19) 0.0246(5) Uani 1 1 d . . .
C2B6 C 0.68567(11) 0.39202(14) 0.17940(19) 0.0293(6) Uani 1 1 d . . .
C2B7 C 0.56631(12) 0.53002(14) 0.01345(17) 0.0245(6) Uani 1 1 d . . .
C2B8 C 0.52677(11) 0.57757(15) 0.02263(17) 0.0254(6) Uani 1 1 d . . .
C2M1 C 0.50693(14) 0.61462(19) 0.39545(19) 0.0366(8) Uani 1 1 d . . .
H2M1 H 0.4902 0.6344 0.4368 0.044 Uiso 1 1 calc R . .
C2M2 C 0.64701(12) 0.44518(16) 0.35945(18) 0.0297(6) Uani 1 1 d . . .
H2M2 H 0.6702 0.4206 0.3908 0.036 Uiso 1 1 calc R . .
C2M3 C 0.62120(11) 0.45778(13) 0.09949(16) 0.0233(5) Uani 1 1 d . . .
H2M3 H 0.6373 0.4370 0.0582 0.028 Uiso 1 1 calc R . .
C2M4 C 0.48519(11) 0.63248(14) 0.13454(16) 0.0224(6) Uani 1 1 d . . .
H2M4 H 0.4633 0.6590 0.1030 0.027 Uiso 1 1 calc R . .
N25 N 0.49417(8) 0.44097(11) 0.25753(12) 0.0191(4) Uani 1 1 d . . .
C21 C 0.44144(10) 0.44059(13) 0.25427(16) 0.0201(5) Uani 1 1 d . . .
N26 N 0.42267(9) 0.37508(11) 0.26092(15) 0.0263(5) Uani 1 1 d . . .
H26 H 0.3892 0.3629 0.2608 0.032 Uiso 1 1 calc R . .
C22 C 0.46478(11) 0.33102(14) 0.26785(18) 0.0283(6) Uani 1 1 d . . .
H22 H 0.4636 0.2818 0.2729 0.034 Uiso 1 1 calc R . .
C23 C 0.50834(10) 0.37127(13) 0.26600(16) 0.0231(5) Uani 1 1 d . . .
H23 H 0.5436 0.3546 0.2699 0.028 Uiso 1 1 calc R . .
C24 C 0.40654(10) 0.50278(15) 0.24434(19) 0.0262(6) Uani 1 1 d . . .
H24A H 0.4120 0.5353 0.2847 0.039 Uiso 1 1 calc R . .
H24B H 0.3695 0.4878 0.2434 0.039 Uiso 1 1 calc R . .
H24C H 0.4153 0.5259 0.1984 0.039 Uiso 1 1 calc R . .
C211 C 0.40442(11) 0.73980(14) 0.19810(19) 0.0265(6) Uani 1 1 d . . .
H21A H 0.4243 0.7633 0.1587 0.032 Uiso 1 1 calc R . .
H21B H 0.3900 0.7763 0.2305 0.032 Uiso 1 1 calc R . .
C212 C 0.35878(12) 0.69883(17) 0.1649(2) 0.0330(7) Uani 1 1 d . . .
H21C H 0.3728 0.6619 0.1335 0.050 Uiso 1 1 calc R . .
H21D H 0.3366 0.7303 0.1360 0.050 Uiso 1 1 calc R . .
H21E H 0.3376 0.6780 0.2038 0.050 Uiso 1 1 calc R . .
C221 C 0.41653(17) 0.7250(2) 0.3715(2) 0.0679(15) Uani 1 1 d D . .
H22B H 0.3987 0.6890 0.4012 0.081 Uiso 1 1 calc R A 1
H22C H 0.3884 0.7517 0.3465 0.081 Uiso 1 1 calc R A 1
C22A C 0.44288(18) 0.7736(2) 0.4227(2) 0.0335(9) Uani 0.746(5) 1 d PD B 1
H22D H 0.4184 0.7859 0.4618 0.050 Uiso 0.746(5) 1 calc PR B 1
H22E H 0.4535 0.8159 0.3966 0.050 Uiso 0.746(5) 1 calc PR B 1
H22F H 0.4742 0.7511 0.4434 0.050 Uiso 0.746(5) 1 calc PR B 1
C22B C 0.3813(4) 0.6954(5) 0.4262(5) 0.0335(9) Uani 0.254(5) 1 d PD B 2
H22A H 0.3459 0.6896 0.4054 0.050 Uiso 0.254(5) 1 calc PR B 2
H22G H 0.3794 0.7267 0.4682 0.050 Uiso 0.254(5) 1 calc PR B 2
H22H H 0.3948 0.6499 0.4417 0.050 Uiso 0.254(5) 1 calc PR B 2
C231 C 0.55085(15) 0.5853(2) 0.5525(2) 0.0443(9) Uani 1 1 d . . .
H23B H 0.5131 0.5981 0.5480 0.053 Uiso 1 1 calc R . .
H23C H 0.5542 0.5511 0.5925 0.053 Uiso 1 1 calc R . .
C232 C 0.58227(19) 0.6485(2) 0.5702(3) 0.0594(11) Uani 1 1 d . . .
H23D H 0.6188 0.6350 0.5807 0.089 Uiso 1 1 calc R . .
H23E H 0.5670 0.6716 0.6128 0.089 Uiso 1 1 calc R . .
H23F H 0.5817 0.6805 0.5287 0.089 Uiso 1 1 calc R . .
C241 C 0.65062(15) 0.4816(2) 0.5251(2) 0.0463(9) Uani 1 1 d . . .
H24D H 0.6589 0.4321 0.5155 0.056 Uiso 1 1 calc R . .
H24E H 0.6357 0.4850 0.5747 0.056 Uiso 1 1 calc R . .
C242 C 0.70216(17) 0.5252(3) 0.5211(2) 0.0610(12) Uani 1 1 d . . .
H24F H 0.7193 0.5175 0.4740 0.092 Uiso 1 1 calc R . .
H24G H 0.7261 0.5110 0.5603 0.092 Uiso 1 1 calc R . .
H24H H 0.6936 0.5748 0.5264 0.092 Uiso 1 1 calc R . .
C251 C 0.73665(12) 0.35411(15) 0.29442(19) 0.0313(7) Uani 1 1 d . . .
H25A H 0.7522 0.3166 0.2643 0.038 Uiso 1 1 calc R . .
H25B H 0.7219 0.3324 0.3388 0.038 Uiso 1 1 calc R . .
C252 C 0.78008(13) 0.40512(19) 0.3161(3) 0.0500(11) Uani 1 1 d . . .
H25C H 0.7968 0.4240 0.2723 0.075 Uiso 1 1 calc R . .
H25D H 0.8066 0.3808 0.3454 0.075 Uiso 1 1 calc R . .
H25E H 0.7647 0.4433 0.3446 0.075 Uiso 1 1 calc R . .
C261 C 0.72324(15) 0.36514(18) 0.1182(2) 0.0497(10) Uani 1 1 d . . .
H26A H 0.7222 0.3986 0.0773 0.060 Uiso 1 1 calc R . .
H26B H 0.7598 0.3647 0.1373 0.060 Uiso 1 1 calc R . .
C262 C 0.71070(17) 0.2942(2) 0.0895(2) 0.0596(10) Uani 1 1 d . . .
H26C H 0.7107 0.2606 0.1296 0.089 Uiso 1 1 calc R . .
H26D H 0.7374 0.2807 0.0536 0.089 Uiso 1 1 calc R . .
H26E H 0.6758 0.2949 0.0664 0.089 Uiso 1 1 calc R . .
C271 C 0.59205(12) 0.50896(16) -0.05684(18) 0.0276(6) Uani 1 1 d . . .
H27A H 0.5673 0.5177 -0.0975 0.033 Uiso 1 1 calc R . .
H27B H 0.5998 0.4584 -0.0557 0.033 Uiso 1 1 calc R . .
C272 C 0.64337(13) 0.54922(18) -0.07012(19) 0.0351(7) Uani 1 1 d . . .
H27C H 0.6356 0.5991 -0.0739 0.053 Uiso 1 1 calc R . .
H27D H 0.6597 0.5331 -0.1154 0.053 Uiso 1 1 calc R . .
H27E H 0.6677 0.5413 -0.0295 0.053 Uiso 1 1 calc R . .
C281 C 0.49762(13) 0.61848(17) -0.03481(18) 0.0321(7) Uani 1 1 d . . .
H28A H 0.4968 0.5914 -0.0806 0.038 Uiso 1 1 calc R . .
H28B H 0.4607 0.6261 -0.0189 0.038 Uiso 1 1 calc R . .
C282 C 0.5235(2) 0.6870(2) -0.0482(2) 0.0634(14) Uani 1 1 d . . .
H28C H 0.5200 0.7163 -0.0048 0.095 Uiso 1 1 calc R . .
H28D H 0.5064 0.7100 -0.0896 0.095 Uiso 1 1 calc R . .
H28E H 0.5610 0.6797 -0.0589 0.095 Uiso 1 1 calc R . .
N1S N 0.35086(9) 1.23864(11) 0.69641(15) 0.0231(5) Uani 1 1 d . . .
N2S N 0.29975(8) 1.13434(11) 0.77080(15) 0.0243(5) Uani 1 1 d . . .
C1S C 0.37494(11) 1.28796(15) 0.65884(19) 0.0282(6) Uani 1 1 d . . .
H1SB H 0.4106 1.2982 0.6707 0.034 Uiso 1 1 calc R . .
C2S C 0.35148(13) 1.32614(15) 0.60279(18) 0.0307(6) Uani 1 1 d . . .
H2SB H 0.3710 1.3602 0.5767 0.037 Uiso 1 1 calc R . .
C3S C 0.29990(13) 1.31334(15) 0.58643(18) 0.0307(6) Uani 1 1 d . . .
H3SA H 0.2830 1.3385 0.5485 0.037 Uiso 1 1 calc R . .
C4S C 0.27190(12) 1.26280(14) 0.62593(17) 0.0256(6) Uani 1 1 d . . .
C5S C 0.21656(13) 1.24804(16) 0.6144(2) 0.0324(7) Uani 1 1 d . . .
H5SA H 0.1977 1.2740 0.5789 0.039 Uiso 1 1 calc R . .
C6S C 0.19124(12) 1.19904(16) 0.6523(2) 0.0314(7) Uani 1 1 d . . .
H6SA H 0.1548 1.1908 0.6433 0.038 Uiso 1 1 calc R . .
C7S C 0.21797(10) 1.15902(14) 0.70572(17) 0.0254(6) Uani 1 1 d . . .
C8S C 0.19197(11) 1.10715(14) 0.7480(2) 0.0290(6) Uani 1 1 d . . .
H8SA H 0.1555 1.0977 0.7406 0.035 Uiso 1 1 calc R . .
C9S C 0.21997(11) 1.07111(14) 0.79937(18) 0.0279(6) Uani 1 1 d . . .
H9SA H 0.2034 1.0362 0.8280 0.033 Uiso 1 1 calc R . .
C10S C 0.27345(11) 1.08677(14) 0.80887(18) 0.0269(6) Uani 1 1 d . . .
H10A H 0.2923 1.0617 0.8450 0.032 Uiso 1 1 calc R . .
C11S C 0.27221(10) 1.17140(13) 0.72023(16) 0.0206(5) Uani 1 1 d . . .
C12S C 0.29969(10) 1.22502(13) 0.68016(16) 0.0209(5) Uani 1 1 d . . .
N3S N 0.30544(9) 0.36169(11) 0.25957(14) 0.0231(5) Uani 1 1 d . . .
N4S N 0.35685(9) 0.25741(12) 0.33411(16) 0.0260(5) Uani 1 1 d . . .
C13S C 0.27900(12) 0.40933(14) 0.22166(18) 0.0274(6) Uani 1 1 d . . .
H13G H 0.2977 0.4346 0.1855 0.033 Uiso 1 1 calc R . .
C14S C 0.22551(12) 0.42463(14) 0.23149(19) 0.0316(7) Uani 1 1 d . . .
H14I H 0.2085 0.4587 0.2022 0.038 Uiso 1 1 calc R . .
C15S C 0.19807(11) 0.38946(14) 0.2844(2) 0.0304(6) Uani 1 1 d . . .
H15F H 0.1620 0.3998 0.2935 0.037 Uiso 1 1 calc R . .
C16S C 0.22419(11) 0.33811(14) 0.32459(17) 0.0247(6) Uani 1 1 d . . .
C17S C 0.19725(12) 0.29772(17) 0.3800(2) 0.0333(7) Uani 1 1 d . . .
H17F H 0.1609 0.3060 0.3894 0.040 Uiso 1 1 calc R . .
C18S C 0.22334(13) 0.24822(15) 0.4188(2) 0.0307(7) Uani 1 1 d . . .
H18F H 0.2051 0.2229 0.4555 0.037 Uiso 1 1 calc R . .
C19S C 0.27765(12) 0.23373(14) 0.40521(17) 0.0245(6) Uani 1 1 d . . .
C20S C 0.30556(12) 0.18176(15) 0.44435(17) 0.0283(6) Uani 1 1 d . . .
H20A H 0.2886 0.1562 0.4819 0.034 Uiso 1 1 calc R . .
C21S C 0.35709(11) 0.16903(14) 0.42740(18) 0.0269(6) Uani 1 1 d . . .
H21S H 0.3766 0.1348 0.4534 0.032 Uiso 1 1 calc R . .
C22S C 0.38105(11) 0.20719(14) 0.37092(18) 0.0265(6) Uani 1 1 d . . .
H22S H 0.4165 0.1964 0.3585 0.032 Uiso 1 1 calc R . .
C23S C 0.30545(10) 0.27079(13) 0.35110(16) 0.0203(5) Uani 1 1 d . . .
C24S C 0.27823(10) 0.32524(13) 0.31033(16) 0.0209(5) 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'
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
N14 Fe1 N12 157.19(9) . . ?
N14 Fe1 N11 88.37(9) . . ?
N12 Fe1 N11 87.69(9) . . ?
N14 Fe1 N13 88.26(9) . . ?
N12 Fe1 N13 87.50(9) . . ?
N11 Fe1 N13 159.20(8) . . ?
N14 Fe1 N15 98.96(9) . . ?
N12 Fe1 N15 103.82(9) . . ?
N11 Fe1 N15 103.03(8) . . ?
N13 Fe1 N15 97.77(8) . . ?
C1A2 N11 C1A1 106.9(2) . . ?
C1A2 N11 Fe1 125.85(18) . . ?
C1A1 N11 Fe1 125.78(18) . . ?
C1A4 N12 C1A3 106.5(2) . . ?
C1A4 N12 Fe1 127.2(2) . . ?
C1A3 N12 Fe1 125.91(18) . . ?
C1A6 N13 C1A5 106.2(2) . . ?
C1A6 N13 Fe1 126.09(18) . . ?
C1A5 N13 Fe1 127.60(19) . . ?
C1A8 N14 C1A7 106.4(2) . . ?
C1A8 N14 Fe1 126.56(18) . . ?
C1A7 N14 Fe1 126.66(18) . . ?
N11 C1A1 C1M4 124.7(2) . . ?
N11 C1A1 C1B1 109.6(2) . . ?
C1M4 C1A1 C1B1 125.7(2) . . ?
N11 C1A2 C1M1 124.5(2) . . ?
N11 C1A2 C1B2 110.1(2) . . ?
C1M1 C1A2 C1B2 125.4(3) . . ?
N12 C1A3 C1M1 124.7(3) . . ?
N12 C1A3 C1B3 109.7(2) . . ?
C1M1 C1A3 C1B3 125.6(3) . . ?
N12 C1A4 C1M2 124.7(3) . . ?
N12 C1A4 C1B4 110.1(3) . . ?
C1M2 C1A4 C1B4 125.2(3) . . ?
N13 C1A5 C1M2 123.9(2) . . ?
N13 C1A5 C1B5 110.3(3) . . ?
C1M2 C1A5 C1B5 125.8(3) . . ?
N13 C1A6 C1M3 124.5(2) . . ?
N13 C1A6 C1B6 110.5(3) . . ?
C1M3 C1A6 C1B6 124.9(3) . . ?
N14 C1A7 C1M3 124.5(3) . . ?
N14 C1A7 C1B7 110.1(2) . . ?
C1M3 C1A7 C1B7 125.4(3) . . ?
N14 C1A8 C1M4 125.0(2) . . ?
N14 C1A8 C1B8 109.8(2) . . ?
C1M4 C1A8 C1B8 125.2(2) . . ?
C1B2 C1B1 C1A1 107.0(3) . . ?
C1B2 C1B1 C111 128.9(3) . . ?
C1A1 C1B1 C111 124.1(2) . . ?
C1B1 C1B2 C1A2 106.4(3) . . ?
C1B1 C1B2 C121 129.8(3) . . ?
C1A2 C1B2 C121 123.7(3) . . ?
C1B4 C1B3 C1A3 106.9(3) . . ?
C1B4 C1B3 C131 128.1(3) . . ?
C1A3 C1B3 C131 124.9(3) . . ?
C1B3 C1B4 C1A4 106.7(3) . . ?
C1B3 C1B4 C141 127.8(3) . . ?
C1A4 C1B4 C141 125.1(3) . . ?
C1B6 C1B5 C1A5 107.1(2) . . ?
C1B6 C1B5 C151 127.9(3) . . ?
C1A5 C1B5 C151 124.8(3) . . ?
C1B5 C1B6 C1A6 105.9(2) . . ?
C1B5 C1B6 C161 128.9(3) . . ?
C1A6 C1B6 C161 125.3(3) . . ?
C1B8 C1B7 C1A7 107.0(2) . . ?
C1B8 C1B7 C171 128.1(3) . . ?
C1A7 C1B7 C171 124.6(2) . . ?
C1B7 C1B8 C1A8 106.6(2) . . ?
C1B7 C1B8 C181 127.6(3) . . ?
C1A8 C1B8 C181 125.6(2) . . ?
C1A3 C1M1 C1A2 127.3(3) . . ?
C1A3 C1M1 H1M1 116.3 . . ?
C1A2 C1M1 H1M1 116.3 . . ?
C1A5 C1M2 C1A4 127.9(3) . . ?
C1A5 C1M2 H1M2 116.1 . . ?
C1A4 C1M2 H1M2 116.1 . . ?
C1A6 C1M3 C1A7 127.6(3) . . ?
C1A6 C1M3 H1M3 116.2 . . ?
C1A7 C1M3 H1M3 116.2 . . ?
C1A1 C1M4 C1A8 126.9(2) . . ?
C1A1 C1M4 H1M4 116.5 . . ?
C1A8 C1M4 H1M4 116.5 . . ?
C11 N15 C13 106.0(2) . . ?
C11 N15 Fe1 132.75(17) . . ?
C13 N15 Fe1 121.21(16) . . ?
N15 C11 N16 110.6(2) . . ?
N15 C11 C14 126.5(2) . . ?
N16 C11 C14 123.0(2) . . ?
C11 N16 C12 107.9(2) . . ?
C11 N16 H16 126.0 . . ?
C12 N16 H16 126.0 . . ?
C13 C12 N16 106.1(2) . . ?
C13 C12 H12 127.0 . . ?
N16 C12 H12 127.0 . . ?
C12 C13 N15 109.5(2) . . ?
C12 C13 H13 125.3 . . ?
N15 C13 H13 125.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1B1 C111 C112 113.6(2) . . ?
C1B1 C111 H11A 108.9 . . ?
C112 C111 H11A 108.9 . . ?
C1B1 C111 H11B 108.9 . . ?
C112 C111 H11B 108.9 . . ?
H11A C111 H11B 107.7 . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C122 C121 C1B2 115.2(3) . . ?
C122 C121 H12B 108.5 . . ?
C1B2 C121 H12B 108.5 . . ?
C122 C121 H12C 108.5 . . ?
C1B2 C121 H12C 108.5 . . ?
H12B C121 H12C 107.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C1B3 C131 C132 112.7(3) . . ?
C1B3 C131 H13B 109.1 . . ?
C132 C131 H13B 109.1 . . ?
C1B3 C131 H13C 109.1 . . ?
C132 C131 H13C 109.1 . . ?
H13B C131 H13C 107.8 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C1B4 C141 C142 110.8(3) . . ?
C1B4 C141 H14D 109.5 . . ?
C142 C141 H14D 109.5 . . ?
C1B4 C141 H14E 109.5 . . ?
C142 C141 H14E 109.5 . . ?
H14D C141 H14E 108.1 . . ?
C141 C142 H14F 109.5 . . ?
C141 C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
C141 C142 H14H 109.5 . . ?
H14F C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C1B5 C151 C152 112.5(2) . . ?
C1B5 C151 H15A 109.1 . . ?
C152 C151 H15A 109.1 . . ?
C1B5 C151 H15B 109.1 . . ?
C152 C151 H15B 109.1 . . ?
H15A C151 H15B 107.8 . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C1B6 C161 C162 113.2(2) . . ?
C1B6 C161 H16B 108.9 . . ?
C162 C161 H16B 108.9 . . ?
C1B6 C161 H16C 108.9 . . ?
C162 C161 H16C 108.9 . . ?
H16B C161 H16C 107.8 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16A C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16A C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C1B7 C171 C172 112.7(2) . . ?
C1B7 C171 H17A 109.0 . . ?
C172 C171 H17A 109.0 . . ?
C1B7 C171 H17B 109.0 . . ?
C172 C171 H17B 109.0 . . ?
H17A C171 H17B 107.8 . . ?
C171 C172 H17C 109.5 . . ?
C171 C172 H17D 109.5 . . ?
H17C C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
H17C C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C1B8 C181 C182 112.4(2) . . ?
C1B8 C181 H18A 109.1 . . ?
C182 C181 H18A 109.1 . . ?
C1B8 C181 H18B 109.1 . . ?
C182 C181 H18B 109.1 . . ?
H18A C181 H18B 107.9 . . ?
C181 C182 H18C 109.5 . . ?
C181 C182 H18D 109.5 . . ?
H18C C182 H18D 109.5 . . ?
C181 C182 H18E 109.5 . . ?
H18C C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
N24 Fe2 N22 157.93(10) . . ?
N24 Fe2 N21 88.33(9) . . ?
N22 Fe2 N21 88.17(10) . . ?
N24 Fe2 N23 87.41(9) . . ?
N22 Fe2 N23 88.12(10) . . ?
N21 Fe2 N23 159.07(9) . . ?
N24 Fe2 N25 102.32(9) . . ?
N22 Fe2 N25 99.73(10) . . ?
N21 Fe2 N25 101.76(8) . . ?
N23 Fe2 N25 99.17(8) . . ?
C2A1 N21 C2A2 106.2(2) . . ?
C2A1 N21 Fe2 126.55(19) . . ?
C2A2 N21 Fe2 125.71(19) . . ?
C2A3 N22 C2A4 106.8(3) . . ?
C2A3 N22 Fe2 125.6(2) . . ?
C2A4 N22 Fe2 126.8(2) . . ?
C2A6 N23 C2A5 106.2(2) . . ?
C2A6 N23 Fe2 127.40(18) . . ?
C2A5 N23 Fe2 126.4(2) . . ?
C2A7 N24 C2A8 106.1(2) . . ?
C2A7 N24 Fe2 127.03(19) . . ?
C2A8 N24 Fe2 126.48(19) . . ?
N21 C2A1 C2M4 123.6(2) . . ?
N21 C2A1 C2B1 110.3(3) . . ?
C2M4 C2A1 C2B1 126.1(3) . . ?
N21 C2A2 C2M1 123.6(3) . . ?
N21 C2A2 C2B2 110.1(3) . . ?
C2M1 C2A2 C2B2 126.2(3) . . ?
N22 C2A3 C2M1 124.7(3) . . ?
N22 C2A3 C2B3 109.9(3) . . ?
C2M1 C2A3 C2B3 125.4(3) . . ?
N22 C2A4 C2M2 125.2(3) . . ?
N22 C2A4 C2B4 109.6(3) . . ?
C2M2 C2A4 C2B4 125.3(3) . . ?
C2M2 C2A5 N23 124.7(3) . . ?
C2M2 C2A5 C2B5 125.6(3) . . ?
N23 C2A5 C2B5 109.6(3) . . ?
N23 C2A6 C2M3 124.1(2) . . ?
N23 C2A6 C2B6 110.3(3) . . ?
C2M3 C2A6 C2B6 125.5(3) . . ?
N24 C2A7 C2M3 125.4(3) . . ?
N24 C2A7 C2B7 110.3(2) . . ?
C2M3 C2A7 C2B7 124.3(3) . . ?
N24 C2A8 C2M4 123.6(3) . . ?
N24 C2A8 C2B8 110.2(3) . . ?
C2M4 C2A8 C2B8 126.1(3) . . ?
C2B2 C2B1 C2A1 106.8(3) . . ?
C2B2 C2B1 C211 128.7(3) . . ?
C2A1 C2B1 C211 124.4(3) . . ?
C2B1 C2B2 C2A2 106.5(3) . . ?
C2B1 C2B2 C221 127.6(3) . . ?
C2A2 C2B2 C221 125.8(3) . . ?
C2B4 C2B3 C2A3 106.5(3) . . ?
C2B4 C2B3 C231 128.7(3) . . ?
C2A3 C2B3 C231 124.7(3) . . ?
C2B3 C2B4 C2A4 107.2(3) . . ?
C2B3 C2B4 C241 128.2(3) . . ?
C2A4 C2B4 C241 124.3(3) . . ?
C2B6 C2B5 C2A5 107.2(2) . . ?
C2B6 C2B5 C251 128.6(3) . . ?
C2A5 C2B5 C251 123.9(3) . . ?
C2B5 C2B6 C2A6 106.7(3) . . ?
C2B5 C2B6 C261 128.2(3) . . ?
C2A6 C2B6 C261 124.5(3) . . ?
C2B8 C2B7 C2A7 106.8(3) . . ?
C2B8 C2B7 C271 127.2(3) . . ?
C2A7 C2B7 C271 125.9(3) . . ?
C2B7 C2B8 C2A8 106.6(3) . . ?
C2B7 C2B8 C281 128.3(3) . . ?
C2A8 C2B8 C281 125.0(3) . . ?
C2A3 C2M1 C2A2 127.8(3) . . ?
C2A3 C2M1 H2M1 116.1 . . ?
C2A2 C2M1 H2M1 116.1 . . ?
C2A5 C2M2 C2A4 127.4(3) . . ?
C2A5 C2M2 H2M2 116.3 . . ?
C2A4 C2M2 H2M2 116.3 . . ?
C2A6 C2M3 C2A7 127.0(3) . . ?
C2A6 C2M3 H2M3 116.5 . . ?
C2A7 C2M3 H2M3 116.5 . . ?
C2A1 C2M4 C2A8 128.7(3) . . ?
C2A1 C2M4 H2M4 115.7 . . ?
C2A8 C2M4 H2M4 115.7 . . ?
C21 N25 C23 104.9(2) . . ?
C21 N25 Fe2 133.44(17) . . ?
C23 N25 Fe2 121.63(17) . . ?
N25 C21 N26 110.7(2) . . ?
N25 C21 C24 126.2(2) . . ?
N26 C21 C24 123.1(2) . . ?
C21 N26 C22 108.1(2) . . ?
C21 N26 H26 126.0 . . ?
C22 N26 H26 126.0 . . ?
C23 C22 N26 106.4(2) . . ?
C23 C22 H22 126.8 . . ?
N26 C22 H22 126.8 . . ?
C22 C23 N25 110.0(2) . . ?
C22 C23 H23 125.0 . . ?
N25 C23 H23 125.0 . . ?
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 . . ?
C2B1 C211 C212 112.6(2) . . ?
C2B1 C211 H21A 109.1 . . ?
C212 C211 H21A 109.1 . . ?
C2B1 C211 H21B 109.1 . . ?
C212 C211 H21B 109.1 . . ?
H21A C211 H21B 107.8 . . ?
C211 C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
C211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
C22B C221 C2B2 128.2(6) . . ?
C22B C221 C22A 94.7(5) . . ?
C2B2 C221 C22A 121.1(4) . . ?
C2B2 C221 H22B 107.1 . . ?
C22A C221 H22B 107.1 . . ?
C22B C221 H22C 94.7 . . ?
C2B2 C221 H22C 107.1 . . ?
C22A C221 H22C 107.1 . . ?
H22B C221 H22C 106.8 . . ?
C221 C22A H22D 109.5 . . ?
C221 C22A H22E 109.5 . . ?
C221 C22A H22F 109.5 . . ?
C221 C22B H22A 109.5 . . ?
C221 C22B H22G 109.5 . . ?
H22A C22B H22G 109.5 . . ?
C221 C22B H22H 109.5 . . ?
H22A C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C232 C231 C2B3 110.9(3) . . ?
C232 C231 H23B 109.5 . . ?
C2B3 C231 H23B 109.5 . . ?
C232 C231 H23C 109.5 . . ?
C2B3 C231 H23C 109.5 . . ?
H23B C231 H23C 108.0 . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C231 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C2B4 C241 C242 111.5(3) . . ?
C2B4 C241 H24D 109.3 . . ?
C242 C241 H24D 109.3 . . ?
C2B4 C241 H24E 109.3 . . ?
C242 C241 H24E 109.3 . . ?
H24D C241 H24E 108.0 . . ?
C241 C242 H24F 109.5 . . ?
C241 C242 H24G 109.5 . . ?
H24F C242 H24G 109.5 . . ?
C241 C242 H24H 109.5 . . ?
H24F C242 H24H 109.5 . . ?
H24G C242 H24H 109.5 . . ?
C2B5 C251 C252 112.9(2) . . ?
C2B5 C251 H25A 109.0 . . ?
C252 C251 H25A 109.0 . . ?
C2B5 C251 H25B 109.0 . . ?
C252 C251 H25B 109.0 . . ?
H25A C251 H25B 107.8 . . ?
C251 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
H25C C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
H25C C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
C262 C261 C2B6 115.2(4) . . ?
C262 C261 H26A 108.5 . . ?
C2B6 C261 H26A 108.5 . . ?
C262 C261 H26B 108.5 . . ?
C2B6 C261 H26B 108.5 . . ?
H26A C261 H26B 107.5 . . ?
C261 C262 H26C 109.5 . . ?
C261 C262 H26D 109.5 . . ?
H26C C262 H26D 109.5 . . ?
C261 C262 H26E 109.5 . . ?
H26C C262 H26E 109.5 . . ?
H26D C262 H26E 109.5 . . ?
C2B7 C271 C272 111.7(3) . . ?
C2B7 C271 H27A 109.3 . . ?
C272 C271 H27A 109.3 . . ?
C2B7 C271 H27B 109.3 . . ?
C272 C271 H27B 109.3 . . ?
H27A C271 H27B 107.9 . . ?
C271 C272 H27C 109.5 . . ?
C271 C272 H27D 109.5 . . ?
H27C C272 H27D 109.5 . . ?
C271 C272 H27E 109.5 . . ?
H27C C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C282 C281 C2B8 111.1(3) . . ?
C282 C281 H28A 109.4 . . ?
C2B8 C281 H28A 109.4 . . ?
C282 C281 H28B 109.4 . . ?
C2B8 C281 H28B 109.4 . . ?
H28A C281 H28B 108.0 . . ?
C281 C282 H28C 109.5 . . ?
C281 C282 H28D 109.5 . . ?
H28C C282 H28D 109.5 . . ?
C281 C282 H28E 109.5 . . ?
H28C C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C1S N1S C12S 117.6(3) . . ?
C10S N2S C11S 117.5(2) . . ?
N1S C1S C2S 124.4(3) . . ?
N1S C1S H1SB 117.8 . . ?
C2S C1S H1SB 117.8 . . ?
C3S C2S C1S 118.4(3) . . ?
C3S C2S H2SB 120.8 . . ?
C1S C2S H2SB 120.8 . . ?
C2S C3S C4S 119.6(3) . . ?
C2S C3S H3SA 120.2 . . ?
C4S C3S H3SA 120.2 . . ?
C3S C4S C12S 117.8(3) . . ?
C3S C4S C5S 123.3(3) . . ?
C12S C4S C5S 118.9(3) . . ?
C6S C5S C4S 121.8(3) . . ?
C6S C5S H5SA 119.1 . . ?
C4S C5S H5SA 119.1 . . ?
C5S C6S C7S 120.9(3) . . ?
C5S C6S H6SA 119.5 . . ?
C7S C6S H6SA 119.5 . . ?
C11S C7S C6S 120.1(3) . . ?
C11S C7S C8S 117.5(3) . . ?
C6S C7S C8S 122.4(3) . . ?
C9S C8S C7S 119.4(3) . . ?
C9S C8S H8SA 120.3 . . ?
C7S C8S H8SA 120.3 . . ?
C8S C9S C10S 118.6(3) . . ?
C8S C9S H9SA 120.7 . . ?
C10S C9S H9SA 120.7 . . ?
N2S C10S C9S 124.5(3) . . ?
N2S C10S H10A 117.7 . . ?
C9S C10S H10A 117.7 . . ?
N2S C11S C7S 122.4(3) . . ?
N2S C11S C12S 118.3(2) . . ?
C7S C11S C12S 119.3(3) . . ?
N1S C12S C4S 122.0(3) . . ?
N1S C12S C11S 119.0(2) . . ?
C4S C12S C11S 118.9(3) . . ?
C13S N3S C24S 117.4(2) . . ?
C22S N4S C23S 117.4(3) . . ?
N3S C13S C14S 124.3(3) . . ?
N3S C13S H13G 117.8 . . ?
C14S C13S H13G 117.8 . . ?
C15S C14S C13S 118.6(3) . . ?
C15S C14S H14I 120.7 . . ?
C13S C14S H14I 120.7 . . ?
C14S C15S C16S 118.8(3) . . ?
C14S C15S H15F 120.6 . . ?
C16S C15S H15F 120.6 . . ?
C15S C16S C24S 118.8(3) . . ?
C15S C16S C17S 121.7(3) . . ?
C24S C16S C17S 119.4(3) . . ?
C18S C17S C16S 120.9(3) . . ?
C18S C17S H17F 119.5 . . ?
C16S C17S H17F 119.5 . . ?
C17S C18S C19S 120.9(3) . . ?
C17S C18S H18F 119.6 . . ?
C19S C18S H18F 119.6 . . ?
C23S C19S C20S 117.6(3) . . ?
C23S C19S C18S 120.4(3) . . ?
C20S C19S C18S 121.9(3) . . ?
C21S C20S C19S 119.1(3) . . ?
C21S C20S H20A 120.4 . . ?
C19S C20S H20A 120.4 . . ?
C20S C21S C22S 119.2(3) . . ?
C20S C21S H21S 120.4 . . ?
C22S C21S H21S 120.4 . . ?
N4S C22S C21S 123.7(3) . . ?
N4S C22S H22S 118.2 . . ?
C21S C22S H22S 118.2 . . ?
N4S C23S C19S 122.9(3) . . ?
N4S C23S C24S 117.9(2) . . ?
C19S C23S C24S 119.2(2) . . ?
N3S C24S C16S 122.0(3) . . ?
N3S C24S C23S 118.9(2) . . ?
C16S C24S C23S 119.1(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 N14 2.069(2) . ?
Fe1 N12 2.089(2) . ?
Fe1 N11 2.092(2) . ?
Fe1 N13 2.101(2) . ?
Fe1 N15 2.135(2) . ?
N11 C1A2 1.365(3) . ?
N11 C1A1 1.373(3) . ?
N12 C1A4 1.372(3) . ?
N12 C1A3 1.374(4) . ?
N13 C1A6 1.367(4) . ?
N13 C1A5 1.372(4) . ?
N14 C1A8 1.367(3) . ?
N14 C1A7 1.378(3) . ?
C1A1 C1M4 1.390(4) . ?
C1A1 C1B1 1.464(3) . ?
C1A2 C1M1 1.396(4) . ?
C1A2 C1B2 1.466(4) . ?
C1A3 C1M1 1.394(4) . ?
C1A3 C1B3 1.447(4) . ?
C1A4 C1M2 1.398(4) . ?
C1A4 C1B4 1.444(4) . ?
C1A5 C1M2 1.389(4) . ?
C1A5 C1B5 1.448(4) . ?
C1A6 C1M3 1.391(4) . ?
C1A6 C1B6 1.463(4) . ?
C1A7 C1M3 1.400(4) . ?
C1A7 C1B7 1.447(4) . ?
C1A8 C1M4 1.408(4) . ?
C1A8 C1B8 1.464(4) . ?
C1B1 C1B2 1.357(4) . ?
C1B1 C111 1.506(4) . ?
C1B2 C121 1.523(4) . ?
C1B3 C1B4 1.363(4) . ?
C1B3 C131 1.512(4) . ?
C1B4 C141 1.506(4) . ?
C1B5 C1B6 1.364(5) . ?
C1B5 C151 1.506(4) . ?
C1B6 C161 1.507(4) . ?
C1B7 C1B8 1.357(4) . ?
C1B7 C171 1.507(4) . ?
C1B8 C181 1.497(4) . ?
C1M1 H1M1 0.9500 . ?
C1M2 H1M2 0.9500 . ?
C1M3 H1M3 0.9500 . ?
C1M4 H1M4 0.9500 . ?
N15 C11 1.331(3) . ?
N15 C13 1.392(3) . ?
C11 N16 1.357(3) . ?
C11 C14 1.485(3) . ?
N16 C12 1.379(3) . ?
N16 H16 0.8800 . ?
C12 C13 1.363(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C111 C112 1.527(4) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C121 C122 1.500(4) . ?
C121 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C131 C132 1.534(5) . ?
C131 H13B 0.9900 . ?
C131 H13C 0.9900 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C141 C142 1.531(5) . ?
C141 H14D 0.9900 . ?
C141 H14E 0.9900 . ?
C142 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C151 C152 1.544(4) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C161 C162 1.561(4) . ?
C161 H16B 0.9900 . ?
C161 H16C 0.9900 . ?
C162 H16A 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C171 C172 1.539(4) . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C172 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C181 C182 1.522(4) . ?
C181 H18A 0.9900 . ?
C181 H18B 0.9900 . ?
C182 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
Fe2 N24 2.073(3) . ?
Fe2 N22 2.083(3) . ?
Fe2 N21 2.087(2) . ?
Fe2 N23 2.106(2) . ?
Fe2 N25 2.131(2) . ?
N21 C2A1 1.377(3) . ?
N21 C2A2 1.384(4) . ?
N22 C2A3 1.375(4) . ?
N22 C2A4 1.376(4) . ?
N23 C2A6 1.371(4) . ?
N23 C2A5 1.388(4) . ?
N24 C2A7 1.371(4) . ?
N24 C2A8 1.386(4) . ?
C2A1 C2M4 1.392(4) . ?
C2A1 C2B1 1.455(4) . ?
C2A2 C2M1 1.403(5) . ?
C2A2 C2B2 1.457(4) . ?
C2A3 C2M1 1.395(5) . ?
C2A3 C2B3 1.465(5) . ?
C2A4 C2M2 1.397(4) . ?
C2A4 C2B4 1.462(5) . ?
C2A5 C2M2 1.387(5) . ?
C2A5 C2B5 1.453(4) . ?
C2A6 C2M3 1.391(4) . ?
C2A6 C2B6 1.459(4) . ?
C2A7 C2M3 1.394(4) . ?
C2A7 C2B7 1.458(4) . ?
C2A8 C2M4 1.399(4) . ?
C2A8 C2B8 1.451(4) . ?
C2B1 C2B2 1.373(5) . ?
C2B1 C211 1.506(4) . ?
C2B2 C221 1.474(5) . ?
C2B3 C2B4 1.360(5) . ?
C2B3 C231 1.531(5) . ?
C2B4 C241 1.513(5) . ?
C2B5 C2B6 1.359(5) . ?
C2B5 C251 1.507(4) . ?
C2B6 C261 1.561(5) . ?
C2B7 C2B8 1.365(4) . ?
C2B7 C271 1.503(4) . ?
C2B8 C281 1.509(4) . ?
C2M1 H2M1 0.9500 . ?
C2M2 H2M2 0.9500 . ?
C2M3 H2M3 0.9500 . ?
C2M4 H2M4 0.9500 . ?
N25 C21 1.336(3) . ?
N25 C23 1.394(3) . ?
C21 N26 1.349(3) . ?
C21 C24 1.496(3) . ?
N26 C22 1.367(3) . ?
N26 H26 0.8800 . ?
C22 C23 1.347(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C211 C212 1.525(4) . ?
C211 H21A 0.9900 . ?
C211 H21B 0.9900 . ?
C212 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C221 C22B 1.461(5) . ?
C221 C22A 1.484(4) . ?
C221 H22B 0.9900 . ?
C221 H22C 0.9900 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C231 C232 1.485(5) . ?
C231 H23B 0.9900 . ?
C231 H23C 0.9900 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C241 C242 1.552(6) . ?
C241 H24D 0.9900 . ?
C241 H24E 0.9900 . ?
C242 H24F 0.9800 . ?
C242 H24G 0.9800 . ?
C242 H24H 0.9800 . ?
C251 C252 1.525(4) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C252 H25C 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
C261 C262 1.494(5) . ?
C261 H26A 0.9900 . ?
C261 H26B 0.9900 . ?
C262 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C271 C272 1.531(4) . ?
C271 H27A 0.9900 . ?
C271 H27B 0.9900 . ?
C272 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C281 C282 1.488(5) . ?
C281 H28A 0.9900 . ?
C281 H28B 0.9900 . ?
C282 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
N1S C1S 1.321(4) . ?
N1S C12S 1.355(4) . ?
N2S C10S 1.329(4) . ?
N2S C11S 1.363(4) . ?
C1S C2S 1.397(4) . ?
C1S H1SB 0.9500 . ?
C2S C3S 1.363(5) . ?
C2S H2SB 0.9500 . ?
C3S C4S 1.404(4) . ?
C3S H3SA 0.9500 . ?
C4S C12S 1.420(4) . ?
C4S C5S 1.445(5) . ?
C5S C6S 1.334(5) . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.419(5) . ?
C6S H6SA 0.9500 . ?
C7S C11S 1.419(4) . ?
C7S C8S 1.425(4) . ?
C8S C9S 1.369(5) . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.398(4) . ?
C9S H9SA 0.9500 . ?
C10S H10A 0.9500 . ?
C11S C12S 1.444(4) . ?
N3S C13S 1.331(3) . ?
N3S C24S 1.355(4) . ?
N4S C22S 1.328(4) . ?
N4S C23S 1.363(4) . ?
C13S C14S 1.398(4) . ?
C13S H13G 0.9500 . ?
C14S C15S 1.373(5) . ?
C14S H14I 0.9500 . ?
C15S C16S 1.398(4) . ?
C15S H15F 0.9500 . ?
C16S C24S 1.415(4) . ?
C16S C17S 1.451(4) . ?
C17S C18S 1.359(5) . ?
C17S H17F 0.9500 . ?
C18S C19S 1.425(4) . ?
C18S H18F 0.9500 . ?
C19S C23S 1.411(4) . ?
C19S C20S 1.419(4) . ?
C20S C21S 1.363(4) . ?
C20S H20A 0.9500 . ?
C21S C22S 1.408(4) . ?
C21S H21S 0.9500 . ?
C22S H22S 0.9500 . ?
C23S C24S 1.459(4) . ?
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
N16 H16 N1S 0.88 2.57 3.104(3) 119.6 .
N16 H16 N2S 0.88 2.10 2.954(3) 163.7 .
N26 H26 N3S 0.88 2.12 2.979(3) 165.2 .
N26 H26 N4S 0.88 2.57 3.113(3) 121.1 .
