#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:33:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179251 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/71/4317157.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_4317157
loop_
_publ_author_name
'Chuanjiang Hu'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
 Electronic Configuration of Five-Coordinate High-Spin Pyrazole-Ligated
 Iron(II) Porphyrinates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10984
_journal_page_last               10991
_journal_paper_doi               10.1021/ic101469e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C53 H44 Fe N6 O4, C7 H8'
_chemical_formula_sum            'C60 H52 Fe N6 O4'
_chemical_formula_weight         976.93
_chemical_melting_point          ?
_chemical_name_common            Fe(TOCH3PP)(Hdmpz)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.9490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9585(3)
_cell_length_b                   35.4853(9)
_cell_length_c                   11.9857(3)
_cell_measurement_reflns_used    9013
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2861
_cell_measurement_theta_min      2.4082
_cell_volume                     4865.2(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            86053
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2007) SADABS. University of Göttingen, Germany.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         12075
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0428
_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)+(0.0548P)²+3.1845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                10028
_reflns_number_total             12075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101469e_si_001_2.cif
_cod_data_source_block           Fe(TOCH3PP)(Hdmpz)
_cod_depositor_comments
;
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 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.63725(2) 0.144834(6) 0.213710(19) 0.01619(7) Uani 1 1 d . . .
N1 N 0.56250(12) 0.09290(4) 0.22528(11) 0.0177(3) Uani 1 1 d . A .
N2 N 0.49539(13) 0.17051(4) 0.24516(12) 0.0194(3) Uani 1 1 d . A .
N3 N 0.67946(12) 0.19597(4) 0.15224(11) 0.0174(3) Uani 1 1 d . A .
N4 N 0.74507(12) 0.11836(4) 0.13033(12) 0.0179(3) Uani 1 1 d . A .
C(A1 C 0.60159(14) 0.05820(4) 0.20197(13) 0.0176(3) Uani 1 1 d . . .
C(A2 C 0.46702(14) 0.08643(4) 0.26378(13) 0.0177(3) Uani 1 1 d . . .
C(A3 C 0.41316(15) 0.15318(4) 0.28707(14) 0.0197(3) Uani 1 1 d . . .
C(A4 C 0.47883(15) 0.20867(4) 0.25315(15) 0.0214(3) Uani 1 1 d . . .
C(A5 C 0.63708(14) 0.23053(4) 0.17130(13) 0.0171(3) Uani 1 1 d . . .
C(A6 C 0.77103(14) 0.20272(4) 0.10753(13) 0.0175(3) Uani 1 1 d . . .
C(A7 C 0.82477(14) 0.13568(4) 0.08411(13) 0.0177(3) Uani 1 1 d . . .
C(A8 C 0.75983(14) 0.08020(4) 0.12091(13) 0.0175(3) Uani 1 1 d . . .
C(B1 C 0.52850(15) 0.02901(4) 0.22837(14) 0.0201(3) Uani 1 1 d . A .
H(B1 H 0.5370 0.0026 0.2203 0.024 Uiso 1 1 calc R . .
C(B2 C 0.44595(14) 0.04633(4) 0.26670(14) 0.0187(3) Uani 1 1 d . A .
H(B2 H 0.3857 0.0345 0.2909 0.022 Uiso 1 1 calc R . .
C(B3 C 0.34360(16) 0.18121(5) 0.32291(16) 0.0246(4) Uani 1 1 d . A .
H(B3 H 0.2812 0.1767 0.3553 0.030 Uiso 1 1 calc R . .
C(B4 C 0.38405(17) 0.21529(5) 0.30159(16) 0.0260(4) Uani 1 1 d . A .
H(B4 H 0.3551 0.2392 0.3160 0.031 Uiso 1 1 calc R . .
C(B5 C 0.70399(15) 0.25993(4) 0.13709(14) 0.0203(3) Uani 1 1 d . A .
H(B5 H 0.6920 0.2863 0.1410 0.024 Uiso 1 1 calc R . .
C(B6 C 0.78681(15) 0.24286(5) 0.09850(14) 0.0205(3) Uani 1 1 d . A .
H(B6 H 0.8444 0.2550 0.0707 0.025 Uiso 1 1 calc R . .
C(B7 C 0.89118(14) 0.10741(5) 0.04469(14) 0.0197(3) Uani 1 1 d . A .
H(B7 H 0.9510 0.1118 0.0086 0.024 Uiso 1 1 calc R . .
C(B8 C 0.85205(14) 0.07333(5) 0.06896(14) 0.0192(3) Uani 1 1 d . A .
H(B8 H 0.8804 0.0494 0.0543 0.023 Uiso 1 1 calc R . .
C(M1 C 0.39836(14) 0.11412(4) 0.29476(13) 0.0180(3) Uani 1 1 d . A .
C(M2 C 0.54476(14) 0.23671(4) 0.21928(14) 0.0181(3) Uani 1 1 d . A .
C(M3 C 0.83945(14) 0.17495(4) 0.07544(13) 0.0176(3) Uani 1 1 d . A .
C(M4 C 0.69433(14) 0.05179(4) 0.15579(13) 0.0175(3) Uani 1 1 d . A .
C11 C 0.30321(14) 0.10178(4) 0.34448(14) 0.0176(3) Uani 1 1 d . . .
C12 C 0.32906(15) 0.09513(5) 0.46370(14) 0.0210(3) Uani 1 1 d . A .
H12 H 0.4079 0.0967 0.5111 0.025 Uiso 1 1 calc R . .
C13 C 0.24267(15) 0.08639(5) 0.51449(14) 0.0221(3) Uani 1 1 d . . .
H13 H 0.2621 0.0820 0.5961 0.027 Uiso 1 1 calc R A .
C14 C 0.12704(14) 0.08408(5) 0.44600(14) 0.0203(3) Uani 1 1 d . A .
C15 C 0.09919(15) 0.09013(5) 0.32693(15) 0.0219(3) Uani 1 1 d . . .
H15 H 0.0204 0.0884 0.2796 0.026 Uiso 1 1 calc R A .
C16 C 0.18778(15) 0.09879(5) 0.27701(14) 0.0217(3) Uani 1 1 d . A .
H16 H 0.1686 0.1027 0.1952 0.026 Uiso 1 1 calc R . .
O1 O 0.04737(11) 0.07545(4) 0.50391(11) 0.0284(3) Uani 1 1 d . . .
C17 C -0.07048(16) 0.06947(6) 0.43572(17) 0.0297(4) Uani 1 1 d . A .
H17A H -0.1025 0.0929 0.3959 0.044 Uiso 1 1 calc R . .
H17B H -0.1172 0.0616 0.4866 0.044 Uiso 1 1 calc R . .
H17C H -0.0729 0.0498 0.3777 0.044 Uiso 1 1 calc R . .
C21 C 0.51495(14) 0.27691(4) 0.23661(14) 0.0184(3) Uani 1 1 d . . .
C22 C 0.4270(2) 0.29596(5) 0.15451(16) 0.0362(5) Uani 1 1 d . A .
H22 H 0.3840 0.2834 0.0854 0.043 Uiso 1 1 calc R . .
C23 C 0.4011(2) 0.33303(5) 0.17213(17) 0.0379(5) Uani 1 1 d . . .
H23 H 0.3404 0.3456 0.1153 0.045 Uiso 1 1 calc R A .
C24 C 0.46318(15) 0.35206(4) 0.27226(15) 0.0209(3) Uani 1 1 d . A .
C25 C 0.55114(15) 0.33375(5) 0.35435(15) 0.0225(3) Uani 1 1 d . . .
H25 H 0.5950 0.3465 0.4229 0.027 Uiso 1 1 calc R A .
C26 C 0.57496(14) 0.29619(5) 0.33530(15) 0.0222(3) Uani 1 1 d . A .
H26 H 0.6349 0.2835 0.3927 0.027 Uiso 1 1 calc R . .
O2 O 0.42924(11) 0.38855(3) 0.28160(11) 0.0274(3) Uani 1 1 d . . .
C27 C 0.48252(17) 0.40759(5) 0.38848(16) 0.0289(4) Uani 1 1 d . A .
H27A H 0.4676 0.3935 0.4531 0.043 Uiso 1 1 calc R . .
H27B H 0.4496 0.4330 0.3854 0.043 Uiso 1 1 calc R . .
H27C H 0.5670 0.4093 0.4004 0.043 Uiso 1 1 calc R . .
C31 C 0.93539(14) 0.18751(4) 0.02760(14) 0.0190(3) Uani 1 1 d . . .
C32 C 0.91281(15) 0.20575(5) -0.07982(15) 0.0222(3) Uani 1 1 d . A .
H32 H 0.8345 0.2117 -0.1223 0.027 Uiso 1 1 calc R . .
C33 C 1.00294(16) 0.21528(5) -0.12547(16) 0.0254(4) Uani 1 1 d . . .
H33 H 0.9866 0.2279 -0.1984 0.030 Uiso 1 1 calc R A .
C34 C 1.11795(16) 0.20623(5) -0.06375(17) 0.0260(4) Uani 1 1 d . A .
C35 C 1.14221(16) 0.18927(5) 0.04409(17) 0.0272(4) Uani 1 1 d . . .
H35 H 1.2206 0.1838 0.0873 0.033 Uiso 1 1 calc R A .
C36 C 1.05098(15) 0.18027(5) 0.08897(15) 0.0237(3) Uani 1 1 d . A .
H36 H 1.0681 0.1688 0.1637 0.028 Uiso 1 1 calc R . .
O3 O 0.84811(13) -0.09546(3) 0.09432(11) 0.0319(3) Uani 1 1 d . . .
C37 C 1.3141(2) 0.19776(6) -0.0665(3) 0.0477(6) Uani 1 1 d . A .
H37A H 1.3516 0.2100 0.0085 0.071 Uiso 1 1 calc R . .
H37B H 1.3629 0.2012 -0.1188 0.071 Uiso 1 1 calc R . .
H37C H 1.3050 0.1708 -0.0540 0.071 Uiso 1 1 calc R . .
C41 C 0.72765(14) 0.01185(4) 0.14095(14) 0.0183(3) Uani 1 1 d . . .
C42 C 0.70925(15) -0.00432(5) 0.03082(14) 0.0226(3) Uani 1 1 d . A .
H42 H 0.6694 0.0097 -0.0366 0.027 Uiso 1 1 calc R . .
C43 C 0.74786(16) -0.04031(5) 0.01796(15) 0.0250(4) Uani 1 1 d . . .
H43 H 0.7339 -0.0509 -0.0577 0.030 Uiso 1 1 calc R A .
C44 C 0.80714(15) -0.06100(4) 0.11570(15) 0.0219(3) Uani 1 1 d . A .
C45 C 0.82289(15) -0.04612(4) 0.22578(14) 0.0204(3) Uani 1 1 d . . .
H45 H 0.8614 -0.0604 0.2931 0.025 Uiso 1 1 calc R A .
C46 C 0.78186(14) -0.01004(4) 0.23727(14) 0.0192(3) Uani 1 1 d . A .
H46 H 0.7913 -0.0002 0.3131 0.023 Uiso 1 1 calc R . .
O4 O 1.20110(13) 0.21439(4) -0.11802(13) 0.0354(3) Uani 1 1 d . . .
C47 C 0.9154(2) -0.11575(6) 0.19374(19) 0.0446(6) Uani 1 1 d . . .
H47A H 0.9814 -0.1002 0.2375 0.067 Uiso 1 1 calc R . .
H47B H 0.9450 -0.1390 0.1684 0.067 Uiso 1 1 calc R . .
H47C H 0.8663 -0.1220 0.2438 0.067 Uiso 1 1 calc R . .
N5A N 0.76467(17) 0.15478(6) 0.37829(16) 0.0224(4) Uani 0.918(2) 1 d P A 1
N6A N 0.87215(15) 0.16826(5) 0.37981(15) 0.0272(4) Uani 0.918(2) 1 d P A 1
H6A H 0.8928 0.1731 0.3166 0.033 Uiso 0.918(2) 1 calc PR A 1
C1A C 0.94267(18) 0.17329(5) 0.48864(18) 0.0286(5) Uani 0.918(2) 1 d P A 1
C2A C 0.8782(2) 0.16295(7) 0.56165(19) 0.0279(4) Uani 0.918(2) 1 d P A 1
H2A H 0.9030 0.1634 0.6445 0.034 Uiso 0.918(2) 1 calc PR A 1
C3A C 0.76900(19) 0.15167(5) 0.49006(16) 0.0233(4) Uani 0.918(2) 1 d P A 1
C4A C 1.0654(2) 0.18733(7) 0.5119(2) 0.0424(6) Uani 0.918(2) 1 d P A 1
H4A1 H 1.1138 0.1676 0.4922 0.064 Uiso 0.918(2) 1 calc PR A 1
H4A2 H 1.0968 0.1938 0.5946 0.064 Uiso 0.918(2) 1 calc PR A 1
H4A3 H 1.0659 0.2097 0.4642 0.064 Uiso 0.918(2) 1 calc PR A 1
C5A C 0.6662(2) 0.13796(6) 0.52416(19) 0.0337(5) Uani 0.918(2) 1 d P A 1
H5A1 H 0.6046 0.1572 0.5049 0.051 Uiso 0.918(2) 1 calc PR A 1
H5A2 H 0.6893 0.1330 0.6083 0.051 Uiso 0.918(2) 1 calc PR A 1
H5A3 H 0.6368 0.1147 0.4818 0.051 Uiso 0.918(2) 1 calc PR A 1
N5B N 0.7574(12) 0.1497(5) 0.3898(8) 0.023(3) Uani 0.082(2) 1 d PGU A 2
N6B N 0.7106(10) 0.1377(4) 0.4764(9) 0.020(3) Uani 0.082(2) 1 d PGU A 2
H6B H 0.6421 0.1266 0.4630 0.023 Uiso 0.082(2) 1 calc PR A 2
C1B C 0.7825(10) 0.1448(3) 0.5838(8) 0.022(2) Uani 0.082(2) 1 d PGU A 2
C2B C 0.8810(11) 0.1616(5) 0.5688(9) 0.0279(4) Uani 0.082(2) 1 d PGU A 2
H2B H 0.9481 0.1698 0.6281 0.034 Uiso 0.082(2) 1 calc PR A 2
C3B C 0.8614(11) 0.1642(3) 0.4465(10) 0.026(2) Uani 0.082(2) 1 d PGU A 2
C4B C 0.7490(15) 0.1346(5) 0.6919(10) 0.030(4) Uani 0.082(2) 1 d PGU A 2
H4B1 H 0.6682 0.1424 0.6826 0.045 Uiso 0.082(2) 1 calc PR A 2
H4B2 H 0.8013 0.1474 0.7596 0.045 Uiso 0.082(2) 1 calc PR A 2
H4B3 H 0.7558 0.1072 0.7039 0.045 Uiso 0.082(2) 1 calc PR A 2
C5B C 0.9400(15) 0.1797(5) 0.3829(14) 0.032(4) Uani 0.082(2) 1 d PGU A 2
H5B1 H 0.9378 0.1635 0.3160 0.049 Uiso 0.082(2) 1 calc PR A 2
H5B2 H 1.0201 0.1807 0.4352 0.049 Uiso 0.082(2) 1 calc PR A 2
H5B3 H 0.9143 0.2051 0.3552 0.049 Uiso 0.082(2) 1 calc PR A 2
C1S C 0.18843(16) -0.02218(5) 0.26071(16) 0.0276(4) Uani 1 1 d . . .
C2S C 0.20865(18) -0.00695(5) 0.37103(17) 0.0295(4) Uani 1 1 d . . .
H2SA H 0.1510 0.0087 0.3874 0.035 Uiso 1 1 calc R . .
C3S C 0.31099(19) -0.01413(5) 0.45757(17) 0.0315(4) Uani 1 1 d . . .
H3S H 0.3229 -0.0035 0.5329 0.038 Uiso 1 1 calc R . .
C4S C 0.39618(18) -0.03659(5) 0.43576(16) 0.0308(4) Uani 1 1 d . . .
H4S H 0.4673 -0.0411 0.4952 0.037 Uiso 1 1 calc R . .
C5S C 0.37736(18) -0.05249(5) 0.32677(17) 0.0302(4) Uani 1 1 d . . .
H5S H 0.4354 -0.0682 0.3111 0.036 Uiso 1 1 calc R . .
C6S C 0.27389(17) -0.04561(5) 0.24029(16) 0.0291(4) Uani 1 1 d . . .
H6S H 0.2610 -0.0570 0.1659 0.035 Uiso 1 1 calc R . .
C7S C 0.07959(18) -0.01277(7) 0.16492(19) 0.0385(5) Uani 1 1 d . . .
H7S1 H 0.0225 -0.0010 0.1984 0.058 Uiso 1 1 calc R . .
H7S2 H 0.0463 -0.0359 0.1238 0.058 Uiso 1 1 calc R . .
H7S3 H 0.0989 0.0047 0.1100 0.058 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N1 89.24(5) . . ?
N2 Fe1 N4 162.24(5) . . ?
N1 Fe1 N4 88.30(5) . . ?
N2 Fe1 N3 88.67(5) . . ?
N1 Fe1 N3 163.03(5) . . ?
N4 Fe1 N3 88.58(5) . . ?
N2 Fe1 N5A 99.31(7) . . ?
N1 Fe1 N5A 106.87(6) . . ?
N4 Fe1 N5A 98.23(7) . . ?
N3 Fe1 N5A 90.09(6) . . ?
N2 Fe1 N5B 97.7(4) . . ?
N1 Fe1 N5B 100.4(4) . . ?
N4 Fe1 N5B 100.1(4) . . ?
N3 Fe1 N5B 96.5(4) . . ?
N5A Fe1 N5B 6.7(4) . . ?
C(A2 N1 C(A1 106.53(13) . . ?
C(A2 N1 Fe1 126.18(10) . . ?
C(A1 N1 Fe1 127.22(11) . . ?
C(A3 N2 C(A4 106.39(13) . . ?
C(A3 N2 Fe1 125.89(11) . . ?
C(A4 N2 Fe1 126.32(11) . . ?
C(A5 N3 C(A6 106.54(13) . . ?
C(A5 N3 Fe1 125.65(11) . . ?
C(A6 N3 Fe1 126.52(10) . . ?
C(A8 N4 C(A7 106.61(13) . . ?
C(A8 N4 Fe1 126.80(11) . . ?
C(A7 N4 Fe1 126.29(10) . . ?
N1 C(A1 C(M4 125.70(14) . . ?
N1 C(A1 C(B1 109.49(14) . . ?
C(M4 C(A1 C(B1 124.76(14) . . ?
N1 C(A2 C(M1 125.67(14) . . ?
N1 C(A2 C(B2 109.95(14) . . ?
C(M1 C(A2 C(B2 124.38(15) . . ?
N2 C(A3 C(M1 125.70(15) . . ?
N2 C(A3 C(B3 109.72(14) . . ?
C(M1 C(A3 C(B3 124.58(15) . . ?
N2 C(A4 C(M2 125.04(15) . . ?
N2 C(A4 C(B4 109.63(14) . . ?
C(M2 C(A4 C(B4 125.33(15) . . ?
N3 C(A5 C(M2 125.55(14) . . ?
N3 C(A5 C(B5 109.65(14) . . ?
C(M2 C(A5 C(B5 124.79(14) . . ?
N3 C(A6 C(M3 125.40(14) . . ?
N3 C(A6 C(B6 109.72(14) . . ?
C(M3 C(A6 C(B6 124.88(15) . . ?
N4 C(A7 C(M3 125.79(14) . . ?
N4 C(A7 C(B7 109.43(14) . . ?
C(M3 C(A7 C(B7 124.78(15) . . ?
N4 C(A8 C(M4 125.68(15) . . ?
N4 C(A8 C(B8 109.63(14) . . ?
C(M4 C(A8 C(B8 124.68(14) . . ?
C(B2 C(B1 C(A1 107.22(14) . . ?
C(B2 C(B1 H(B1 126.4 . . ?
C(A1 C(B1 H(B1 126.4 . . ?
C(B1 C(B2 C(A2 106.81(14) . . ?
C(B1 C(B2 H(B2 126.6 . . ?
C(A2 C(B2 H(B2 126.6 . . ?
C(B4 C(B3 C(A3 106.94(15) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.32(15) . . ?
C(B3 C(B4 H(B4 126.3 . . ?
C(A4 C(B4 H(B4 126.3 . . ?
C(B6 C(B5 C(A5 107.16(14) . . ?
C(B6 C(B5 H(B5 126.4 . . ?
C(A5 C(B5 H(B5 126.4 . . ?
C(B5 C(B6 C(A6 106.93(14) . . ?
C(B5 C(B6 H(B6 126.5 . . ?
C(A6 C(B6 H(B6 126.5 . . ?
C(B8 C(B7 C(A7 106.99(14) . . ?
C(B8 C(B7 H(B7 126.5 . . ?
C(A7 C(B7 H(B7 126.5 . . ?
C(B7 C(B8 C(A8 107.32(14) . . ?
C(B7 C(B8 H(B8 126.3 . . ?
C(A8 C(B8 H(B8 126.3 . . ?
C(A2 C(M1 C(A3 125.55(15) . . ?
C(A2 C(M1 C11 118.29(14) . . ?
C(A3 C(M1 C11 116.13(14) . . ?
C(A4 C(M2 C(A5 125.76(14) . . ?
C(A4 C(M2 C21 117.32(14) . . ?
C(A5 C(M2 C21 116.92(14) . . ?
C(A6 C(M3 C(A7 125.27(15) . . ?
C(A6 C(M3 C31 118.06(14) . . ?
C(A7 C(M3 C31 116.67(14) . . ?
C(A1 C(M4 C(A8 125.06(14) . . ?
C(A1 C(M4 C41 118.13(14) . . ?
C(A8 C(M4 C41 116.80(14) . . ?
C16 C11 C12 118.15(15) . . ?
C16 C11 C(M1 122.28(14) . . ?
C12 C11 C(M1 119.46(15) . . ?
C13 C12 C11 121.39(15) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 119.81(15) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O1 C14 C15 124.36(15) . . ?
O1 C14 C13 115.73(15) . . ?
C15 C14 C13 119.92(15) . . ?
C14 C15 C16 119.47(15) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.25(15) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C14 O1 C17 117.49(14) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 117.73(15) . . ?
C26 C21 C(M2 120.49(15) . . ?
C22 C21 C(M2 121.78(15) . . ?
C23 C22 C21 120.82(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.55(17) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
O2 C24 C25 124.77(15) . . ?
O2 C24 C23 115.69(15) . . ?
C25 C24 C23 119.54(15) . . ?
C24 C25 C26 118.94(15) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C21 C26 C25 122.42(15) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C24 O2 C27 117.12(13) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 118.04(15) . . ?
C36 C31 C(M3 119.98(14) . . ?
C32 C31 C(M3 121.96(15) . . ?
C33 C32 C31 120.94(16) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.62(16) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
O4 C34 C35 123.70(17) . . ?
O4 C34 C33 116.08(17) . . ?
C35 C34 C33 120.21(16) . . ?
C34 C35 C36 119.35(17) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 121.77(16) . . ?
C35 C36 H36 119.1 . . ?
C31 C36 H36 119.1 . . ?
C44 O3 C47 116.16(14) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 117.62(14) . . ?
C46 C41 C(M4 120.52(14) . . ?
C42 C41 C(M4 121.82(14) . . ?
C43 C42 C41 121.29(15) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.96(16) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
O3 C44 C45 124.28(15) . . ?
O3 C44 C43 115.89(15) . . ?
C45 C44 C43 119.82(15) . . ?
C44 C45 C46 119.46(15) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.73(15) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C34 O4 C37 115.54(15) . . ?
O3 C47 H47A 109.5 . . ?
O3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3A N5A N6A 104.79(18) . . ?
C3A N5A Fe1 136.26(16) . . ?
N6A N5A Fe1 118.95(14) . . ?
C1A N6A N5A 112.43(18) . . ?
C1A N6A H6A 123.8 . . ?
N5A N6A H6A 123.8 . . ?
N6A C1A C2A 105.84(18) . . ?
N6A C1A C4A 122.0(2) . . ?
C2A C1A C4A 132.2(2) . . ?
C1A C2A C3A 106.45(19) . . ?
C1A C2A H2A 126.8 . . ?
C3A C2A H2A 126.8 . . ?
N5A C3A C2A 110.5(2) . . ?
N5A C3A C5A 120.78(19) . . ?
C2A C3A C5A 128.73(19) . . ?
C3B N5B N6B 104.9 . . ?
C3B N5B Fe1 140.8(6) . . ?
N6B N5B Fe1 113.8(6) . . ?
C1B N6B N5B 111.9 . . ?
C1B N6B H6B 124.0 . . ?
N5B N6B H6B 124.0 . . ?
N6B C1B C2B 106.8 . . ?
N6B C1B C4B 121.3 . . ?
C2B C1B C4B 131.9 . . ?
C1B C2B C3B 105.8 . . ?
C1B C2B H2B 127.1 . . ?
C3B C2B H2B 127.1 . . ?
N5B C3B C2B 110.5 . . ?
N5B C3B C5B 121.3 . . ?
C2B C3B C5B 128.2 . . ?
C1B C4B H4B1 109.5 . . ?
C1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C3B C5B H5B1 109.5 . . ?
C3B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
C3B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
C2S C1S C6S 117.93(18) . . ?
C2S C1S C7S 121.02(18) . . ?
C6S C1S C7S 121.02(17) . . ?
C3S C2S C1S 121.12(18) . . ?
C3S C2S H2SA 119.4 . . ?
C1S C2S H2SA 119.4 . . ?
C4S C3S C2S 120.53(18) . . ?
C4S C3S H3S 119.7 . . ?
C2S C3S H3S 119.7 . . ?
C3S C4S C5S 119.40(18) . . ?
C3S C4S H4S 120.3 . . ?
C5S C4S H4S 120.3 . . ?
C4S C5S C6S 120.00(18) . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.99(18) . . ?
C5S C6S H6S 119.5 . . ?
C1S C6S H6S 119.5 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
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 N2 2.0548(14) . ?
Fe1 N1 2.0704(13) . ?
Fe1 N4 2.0724(14) . ?
Fe1 N3 2.0755(13) . ?
Fe1 N5A 2.1412(18) . ?
Fe1 N5B 2.186(10) . ?
N1 C(A2 1.370(2) . ?
N1 C(A1 1.374(2) . ?
N2 C(A3 1.373(2) . ?
N2 C(A4 1.376(2) . ?
N3 C(A5 1.371(2) . ?
N3 C(A6 1.373(2) . ?
N4 C(A8 1.3745(19) . ?
N4 C(A7 1.379(2) . ?
C(A1 C(M4 1.395(2) . ?
C(A1 C(B1 1.449(2) . ?
C(A2 C(M1 1.398(2) . ?
C(A2 C(B2 1.447(2) . ?
C(A3 C(M1 1.404(2) . ?
C(A3 C(B3 1.440(2) . ?
C(A4 C(M2 1.401(2) . ?
C(A4 C(B4 1.435(2) . ?
C(A5 C(M2 1.403(2) . ?
C(A5 C(B5 1.445(2) . ?
C(A6 C(M3 1.404(2) . ?
C(A6 C(B6 1.445(2) . ?
C(A7 C(M3 1.412(2) . ?
C(A7 C(B7 1.442(2) . ?
C(A8 C(M4 1.413(2) . ?
C(A8 C(B8 1.437(2) . ?
C(B1 C(B2 1.352(2) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.354(2) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.352(2) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.358(2) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C(M1 C11 1.496(2) . ?
C(M2 C21 1.499(2) . ?
C(M3 C31 1.492(2) . ?
C(M4 C41 1.497(2) . ?
C11 C16 1.386(2) . ?
C11 C12 1.391(2) . ?
C12 C13 1.379(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H13 0.9500 . ?
C14 O1 1.367(2) . ?
C14 C15 1.384(2) . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O1 C17 1.424(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.374(2) . ?
C21 C22 1.389(2) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 O2 1.3714(19) . ?
C24 C25 1.376(2) . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O2 C27 1.424(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.387(2) . ?
C31 C32 1.395(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33 0.9500 . ?
C34 O4 1.368(2) . ?
C34 C35 1.378(3) . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O3 C44 1.3693(19) . ?
O3 C47 1.424(2) . ?
C37 O4 1.439(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.386(2) . ?
C41 C42 1.397(2) . ?
C42 C43 1.382(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(2) . ?
C45 C46 1.392(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N5A C3A 1.330(3) . ?
N5A N6A 1.367(3) . ?
N6A C1A 1.343(3) . ?
N6A H6A 0.8800 . ?
C1A C2A 1.374(3) . ?
C1A C4A 1.497(3) . ?
C2A C3A 1.396(3) . ?
C2A H2A 0.9500 . ?
C3A C5A 1.486(3) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
N5B C3B 1.3337 . ?
N5B N6B 1.3831 . ?
N6B C1B 1.3473 . ?
N6B H6B 0.8800 . ?
C1B C2B 1.3765 . ?
C1B C4B 1.5090 . ?
C2B C3B 1.4181 . ?
C2B H2B 0.9500 . ?
C3B C5B 1.4788 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C1S C2S 1.383(3) . ?
C1S C6S 1.393(3) . ?
C1S C7S 1.501(3) . ?
C2S C3S 1.378(3) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.377(3) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.380(3) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.385(3) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
