#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304228.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_4304228
loop_
_publ_author_name
'Nathan J. Silvernail'
'Jeffrey W. Pavlik'
'Bruce C. Noll'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_contact_author_address
;Dept. of Chemistry and Biochemistry                    
251 Nieuwland Science Hall
University of Notre Dame                         
Notre Dame, IN 46556-5670     
;
_publ_contact_author_email       scheidt.1@nd.edu
_publ_contact_author_fax         '01 574 631 4044'
_publ_contact_author_name        'W. Robert Scheidt'
_publ_contact_author_phone       '01 574 631 6816'
_publ_section_title
;
Reversible NO Motion in Crystalline [Fe(Porph)(1-MeIm)(NO)] Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              912
_journal_page_last               920
_journal_paper_doi               10.1021/ic701700p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C52 H42 Fe N7 O5'
_chemical_formula_sum            'C52 H42 Fe N7 O5'
_chemical_formula_weight         900.78
_chemical_name_common            '[Fe(TPOCH3)(NO)(1-MeIm)]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                101.768(3)
_cell_angle_beta                 100.982(2)
_cell_angle_gamma                93.961(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4683(4)
_cell_length_b                   14.8148(8)
_cell_length_c                   16.0442(7)
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.32
_cell_measurement_theta_min      2.71
_cell_volume                     2149.20(18)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2001)'
_computing_molecular_graphics    'Platon (Spek, 2004)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Bruker x8 Apex II CCD Diffractometer'
_diffrn_measurement_method       'ω and φ 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19696
_diffrn_reflns_theta_full        35.66
_diffrn_reflns_theta_max         35.66
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9554
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. ACTA Cryst. (1995) A51, 33-38'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             938
_exptl_crystal_recrystallization_method
'vapor diffusion (chloroform/isopropanol)'
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .689
_refine_diff_density_min         -.651
_refine_diff_density_rms         .074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         19696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0374
_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)+(0.0517P)²+0.9964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                16354
_reflns_number_total             19696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file013.cif
_cod_data_source_block           '[Fe(TPoch3P)(1-MeIm)(NO)](ns34)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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_original_cell_volume        2149.20(17)
_cod_database_code               4304228
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 0.751723(12) 0.756928(8) 0.758849(8) 0.00888(3) Uani 1 1 d . . .
N1 N 0.73259(8) 0.87433(5) 0.71635(5) 0.01164(12) Uani 1 1 d . . .
N2 N 0.74770(8) 0.82356(5) 0.87883(5) 0.01088(11) Uani 1 1 d . . .
N3 N 0.75565(8) 0.63582(5) 0.79777(5) 0.01072(11) Uani 1 1 d . . .
N4 N 0.74413(8) 0.68729(5) 0.63632(5) 0.01107(11) Uani 1 1 d . . .
C(M1 C 0.73838(9) 0.98258(6) 0.85586(5) 0.01200(13) Uani 1 1 d . . .
C(M2 C 0.74482(9) 0.69207(6) 0.95135(5) 0.01181(13) Uani 1 1 d . . .
C(M3 C 0.76375(9) 0.52889(6) 0.66005(5) 0.01135(13) Uani 1 1 d . . .
C(M4 C 0.74109(10) 0.81781(6) 0.56221(5) 0.01255(13) Uani 1 1 d . . .
C(A1 C 0.73208(10) 0.88656(6) 0.63378(5) 0.01266(13) Uani 1 1 d . . .
C(A2 C 0.73113(10) 0.96098(6) 0.76629(6) 0.01300(14) Uani 1 1 d . . .
C(A3 C 0.74307(9) 0.91680(6) 0.90681(5) 0.01163(13) Uani 1 1 d . . .
C(A4 C 0.74113(9) 0.78538(6) 0.94913(5) 0.01176(13) Uani 1 1 d . . .
C(A5 C 0.75317(9) 0.62304(6) 0.87972(5) 0.01154(13) Uani 1 1 d . . .
C(A6 C 0.76425(9) 0.54973(6) 0.74883(5) 0.01126(13) Uani 1 1 d . . .
C(A7 C 0.75723(9) 0.59496(6) 0.60933(5) 0.01134(13) Uani 1 1 d . . .
C(A8 C 0.74948(9) 0.72516(6) 0.56552(5) 0.01179(13) Uani 1 1 d . . .
C(B1 C 0.72447(11) 0.98263(7) 0.63123(6) 0.01704(16) Uani 1 1 d . . .
H(B1 H 0.7202 1.0087 0.5815 0.020 Uiso 1 1 calc R . .
C(B2 C 0.72460(12) 1.02862(6) 0.71333(6) 0.01741(16) Uani 1 1 d . . .
H(B2 H 0.7210 1.0933 0.7323 0.021 Uiso 1 1 calc R . .
C(B3 C 0.73087(10) 0.93761(6) 0.99643(6) 0.01470(15) Uani 1 1 d . . .
H(B3 H 0.7256 0.9971 1.0309 0.018 Uiso 1 1 calc R . .
C(B4 C 0.72827(11) 0.85628(6) 1.02249(6) 0.01495(15) Uani 1 1 d . . .
H(B4 H 0.7196 0.8477 1.0784 0.018 Uiso 1 1 calc R . .
C(B5 C 0.76283(10) 0.52713(6) 0.88260(6) 0.01365(14) Uani 1 1 d . . .
H(B5 H 0.7642 0.5007 0.9319 0.016 Uiso 1 1 calc R . .
C(B6 C 0.76952(10) 0.48184(6) 0.80141(6) 0.01399(14) Uani 1 1 d . . .
H(B6 H 0.7764 0.4175 0.7828 0.017 Uiso 1 1 calc R . .
C(B7 C 0.77139(10) 0.57479(6) 0.52004(6) 0.01466(14) Uani 1 1 d . . .
H(B7 H 0.7815 0.5159 0.4863 0.018 Uiso 1 1 calc R . .
C(B8 C 0.76765(11) 0.65549(6) 0.49302(6) 0.01496(15) Uani 1 1 d . . .
H(B8 H 0.7755 0.6643 0.4370 0.018 Uiso 1 1 calc R . .
C11 C 0.73977(10) 1.08124(6) 0.90003(6) 0.01274(14) Uani 1 1 d . . .
C12 C 0.61795(11) 1.12799(7) 0.88434(7) 0.01821(16) Uani 1 1 d . . .
H12 H 0.5326 1.0963 0.8451 0.022 Uiso 1 1 calc R . .
C13 C 0.61988(11) 1.21991(7) 0.92514(8) 0.02177(19) Uani 1 1 d . . .
H13 H 0.5363 1.2510 0.9136 0.026 Uiso 1 1 calc R . .
C14 C 0.74441(10) 1.26709(6) 0.98332(7) 0.01689(16) Uani 1 1 d . . .
C15 C 0.86582(10) 1.22124(6) 1.00057(6) 0.01549(15) Uani 1 1 d . . .
H15 H 0.9505 1.2526 1.0406 0.019 Uiso 1 1 calc R . .
C16 C 0.86239(10) 1.12876(6) 0.95858(6) 0.01521(15) Uani 1 1 d . . .
H16 H 0.9458 1.0975 0.9703 0.018 Uiso 1 1 calc R . .
O10 O 0.73643(9) 1.35759(5) 1.02002(6) 0.02511(17) Uani 1 1 d . . .
C17 C 0.86449(14) 1.40832(8) 1.07559(10) 0.0321(3) Uani 1 1 d . . .
H17A H 0.8476 1.4731 1.0948 0.048 Uiso 1 1 calc R . .
H17B H 0.9435 1.4057 1.0439 0.048 Uiso 1 1 calc R . .
H17C H 0.8907 1.3811 1.1264 0.048 Uiso 1 1 calc R . .
C21 C 0.74013(10) 0.66498(6) 1.03515(5) 0.01204(13) Uani 1 1 d . . .
C22 C 0.85429(10) 0.69405(7) 1.10738(6) 0.01594(15) Uani 1 1 d . . .
H22 H 0.9375 0.7308 1.1027 0.019 Uiso 1 1 calc R . .
C23 C 0.84783(10) 0.67004(7) 1.18558(6) 0.01651(15) Uani 1 1 d . . .
H23 H 0.9263 0.6901 1.2342 0.020 Uiso 1 1 calc R . .
C24 C 0.72601(10) 0.61635(6) 1.19302(6) 0.01411(14) Uani 1 1 d . . .
C25 C 0.61070(10) 0.58771(6) 1.12221(6) 0.01412(14) Uani 1 1 d . . .
H25 H 0.5268 0.5520 1.1272 0.017 Uiso 1 1 calc R . .
C26 C 0.61939(10) 0.61189(6) 1.04393(6) 0.01298(14) Uani 1 1 d . . .
H26 H 0.5410 0.5917 0.9953 0.016 Uiso 1 1 calc R . .
O20 O 0.72978(9) 0.59427(6) 1.27192(5) 0.02012(14) Uani 1 1 d . . .
C27 C 0.60065(16) 0.54560(12) 1.28124(8) 0.0371(3) Uani 1 1 d . . .
H27A H 0.6136 0.5343 1.3402 0.056 Uiso 1 1 calc R . .
H27B H 0.5795 0.4862 1.2386 0.056 Uiso 1 1 calc R . .
H27C H 0.5200 0.5828 1.2713 0.056 Uiso 1 1 calc R . .
C31 C 0.76725(9) 0.43059(6) 0.61583(5) 0.01195(13) Uani 1 1 d . . .
C32 C 0.89142(10) 0.38539(6) 0.63045(6) 0.01517(15) Uani 1 1 d . . .
H32 H 0.9763 0.4179 0.6695 0.018 Uiso 1 1 calc R . .
C33 C 0.89262(10) 0.29397(7) 0.58885(7) 0.01764(16) Uani 1 1 d . . .
H33 H 0.9778 0.2642 0.5997 0.021 Uiso 1 1 calc R . .
C34 C 0.76872(10) 0.24530(6) 0.53085(6) 0.01559(15) Uani 1 1 d . . .
C35 C 0.64507(10) 0.28964(6) 0.51466(6) 0.01509(15) Uani 1 1 d . . .
H35 H 0.5608 0.2575 0.4748 0.018 Uiso 1 1 calc R . .
C36 C 0.64539(10) 0.38139(6) 0.55715(6) 0.01405(14) Uani 1 1 d . . .
H36 H 0.5604 0.4112 0.5459 0.017 Uiso 1 1 calc R . .
O30 O 0.77928(9) 0.15582(5) 0.49331(6) 0.02361(16) Uani 1 1 d . . .
C37 C 0.65309(14) 0.10466(8) 0.43489(9) 0.0298(3) Uani 1 1 d . . .
H37A H 0.6726 0.0408 0.4139 0.045 Uiso 1 1 calc R . .
H37B H 0.6274 0.1339 0.3853 0.045 Uiso 1 1 calc R . .
H37C H 0.5727 0.1042 0.4653 0.045 Uiso 1 1 calc R . .
C41 C 0.74896(10) 0.84399(6) 0.47796(5) 0.01276(14) Uani 1 1 d . . .
C42 C 0.63290(11) 0.82027(8) 0.40639(6) 0.01900(17) Uani 1 1 d . . .
H42 H 0.5456 0.7885 0.4118 0.023 Uiso 1 1 calc R . .
C43 C 0.64276(11) 0.84226(8) 0.32784(6) 0.01932(17) Uani 1 1 d . . .
H43 H 0.5628 0.8255 0.2798 0.023 Uiso 1 1 calc R . .
C44 C 0.77015(11) 0.88899(7) 0.31930(6) 0.01641(15) Uani 1 1 d . A .
C45 C 0.88788(11) 0.91086(7) 0.38869(6) 0.01790(16) Uani 1 1 d . . .
H45 H 0.9761 0.9409 0.3826 0.021 Uiso 1 1 calc R . .
C46 C 0.87594(10) 0.88854(7) 0.46749(6) 0.01541(15) Uani 1 1 d . . .
H46 H 0.9566 0.9042 0.5151 0.018 Uiso 1 1 calc R . .
O40 O 0.76796(10) 0.91087(6) 0.24067(5) 0.02591(17) Uani 1 1 d . . .
C47 C 0.9113(6) 0.9523(4) 0.2312(3) 0.0350(8) Uani 0.560(8) 1 d P A 1
H47A H 0.9824 0.9078 0.2372 0.053 Uiso 0.560(8) 1 calc PR A 1
H47B H 0.9439 1.0091 0.2765 0.053 Uiso 0.560(8) 1 calc PR A 1
H47C H 0.9014 0.9671 0.1737 0.053 Uiso 0.560(8) 1 calc PR A 1
C47A C 0.8698(7) 0.9781(5) 0.2352(4) 0.0350(8) Uani 0.440(8) 1 d P A 2
H47D H 0.8779 1.0314 0.2842 0.053 Uiso 0.440(8) 1 calc PR A 2
H47E H 0.8411 0.9978 0.1803 0.053 Uiso 0.440(8) 1 calc PR A 2
H47F H 0.9635 0.9534 0.2374 0.053 Uiso 0.440(8) 1 calc PR A 2
N5 N 0.93927(8) 0.78679(6) 0.78408(5) 0.01359(13) Uani 1 1 d . . .
O1 O 1.01995(8) 0.85379(6) 0.82137(6) 0.02226(15) Uani 1 1 d . . .
N6 N 0.51815(9) 0.73827(6) 0.74097(6) 0.01722(14) Uani 1 1 d . . .
N7 N 0.28618(9) 0.68747(7) 0.69418(6) 0.02193(17) Uani 1 1 d . . .
C1 C 0.42257(10) 0.67796(7) 0.68334(7) 0.01861(17) Uani 1 1 d . . .
H1 H 0.4464 0.6325 0.6388 0.022 Uiso 1 1 calc R . .
C2 C 0.29698(14) 0.75849(13) 0.76361(13) 0.0587(6) Uani 1 1 d . . .
H2 H 0.2195 0.7819 0.7880 0.070 Uiso 1 1 calc R . .
C3 C 0.43889(14) 0.78986(14) 0.79171(13) 0.0636(7) Uani 1 1 d . . .
H3 H 0.4778 0.8402 0.8396 0.076 Uiso 1 1 calc R . .
C4 C 0.15226(13) 0.63412(11) 0.64262(10) 0.0365(3) Uani 1 1 d . . .
H4A H 0.1468 0.6341 0.5810 0.055 Uiso 1 1 calc R . .
H4B H 0.0697 0.6621 0.6616 0.055 Uiso 1 1 calc R . .
H4C H 0.1500 0.5702 0.6505 0.055 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
N5 Fe1 N2 87.94(3) . . ?
N5 Fe1 N1 87.93(3) . . ?
N2 Fe1 N1 90.81(3) . . ?
N5 Fe1 N4 95.19(3) . . ?
N2 Fe1 N4 176.86(3) . . ?
N1 Fe1 N4 89.55(3) . . ?
N5 Fe1 N3 96.16(3) . . ?
N2 Fe1 N3 90.11(3) . . ?
N1 Fe1 N3 175.84(3) . . ?
N4 Fe1 N3 89.31(3) . . ?
N5 Fe1 N6 171.73(3) . . ?
N2 Fe1 N6 84.87(3) . . ?
N1 Fe1 N6 88.10(3) . . ?
N4 Fe1 N6 92.03(3) . . ?
N3 Fe1 N6 87.94(3) . . ?
C(A2 N1 C(A1 105.85(7) . . ?
C(A2 N1 Fe1 126.40(6) . . ?
C(A1 N1 Fe1 127.49(6) . . ?
C(A3 N2 C(A4 106.07(7) . . ?
C(A3 N2 Fe1 126.66(6) . . ?
C(A4 N2 Fe1 127.19(6) . . ?
C(A5 N3 C(A6 105.62(7) . . ?
C(A5 N3 Fe1 126.82(6) . . ?
C(A6 N3 Fe1 127.55(6) . . ?
C(A7 N4 C(A8 105.60(7) . . ?
C(A7 N4 Fe1 126.98(6) . . ?
C(A8 N4 Fe1 126.60(6) . . ?
C(A3 C(M1 C(A2 123.78(8) . . ?
C(A3 C(M1 C11 117.61(7) . . ?
C(A2 C(M1 C11 118.60(8) . . ?
C(A5 C(M2 C(A4 123.69(8) . . ?
C(A5 C(M2 C21 118.33(7) . . ?
C(A4 C(M2 C21 117.98(7) . . ?
C(A7 C(M3 C(A6 123.53(8) . . ?
C(A7 C(M3 C31 117.63(7) . . ?
C(A6 C(M3 C31 118.83(7) . . ?
C(A1 C(M4 C(A8 123.33(8) . . ?
C(A1 C(M4 C41 119.23(8) . . ?
C(A8 C(M4 C41 117.39(7) . . ?
N1 C(A1 C(M4 126.01(8) . . ?
N1 C(A1 C(B1 110.20(7) . . ?
C(M4 C(A1 C(B1 123.78(8) . . ?
N1 C(A2 C(M1 125.90(8) . . ?
N1 C(A2 C(B2 110.16(7) . . ?
C(M1 C(A2 C(B2 123.92(8) . . ?
N2 C(A3 C(M1 126.24(8) . . ?
N2 C(A3 C(B3 110.13(7) . . ?
C(M1 C(A3 C(B3 123.43(8) . . ?
N2 C(A4 C(M2 126.32(8) . . ?
N2 C(A4 C(B4 110.01(7) . . ?
C(M2 C(A4 C(B4 123.66(8) . . ?
N3 C(A5 C(M2 125.75(8) . . ?
N3 C(A5 C(B5 110.37(7) . . ?
C(M2 C(A5 C(B5 123.87(8) . . ?
N3 C(A6 C(M3 125.68(8) . . ?
N3 C(A6 C(B6 110.43(7) . . ?
C(M3 C(A6 C(B6 123.86(8) . . ?
N4 C(A7 C(M3 126.52(8) . . ?
N4 C(A7 C(B7 110.21(7) . . ?
C(M3 C(A7 C(B7 123.20(8) . . ?
N4 C(A8 C(M4 126.34(8) . . ?
N4 C(A8 C(B8 110.51(7) . . ?
C(M4 C(A8 C(B8 123.15(8) . . ?
C(B2 C(B1 C(A1 106.73(8) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 107.01(8) . . ?
C(B1 C(B2 H(B2 126.5 . . ?
C(A2 C(B2 H(B2 126.5 . . ?
C(B4 C(B3 C(A3 106.93(8) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 106.83(8) . . ?
C(B3 C(B4 H(B4 126.6 . . ?
C(A4 C(B4 H(B4 126.6 . . ?
C(B6 C(B5 C(A5 106.71(8) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 106.86(8) . . ?
C(B5 C(B6 H(B6 126.6 . . ?
C(A6 C(B6 H(B6 126.6 . . ?
C(B8 C(B7 C(A7 107.11(8) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.57(8) . . ?
C(B7 C(B8 H(B8 126.7 . . ?
C(A8 C(B8 H(B8 126.7 . . ?
C16 C11 C12 118.44(8) . . ?
C16 C11 C(M1 120.61(8) . . ?
C12 C11 C(M1 120.94(8) . . ?
C13 C12 C11 120.79(9) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.15(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
O10 C14 C15 124.24(9) . . ?
O10 C14 C13 115.97(8) . . ?
C15 C14 C13 119.79(9) . . ?
C14 C15 C16 119.37(9) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.46(8) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C14 O10 C17 116.86(8) . . ?
O10 C17 H17A 109.5 . . ?
O10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.37(8) . . ?
C26 C21 C(M2 120.34(8) . . ?
C22 C21 C(M2 121.27(8) . . ?
C23 C22 C21 120.89(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.91(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O20 C24 C25 123.89(8) . . ?
O20 C24 C23 116.09(8) . . ?
C25 C24 C23 120.02(8) . . ?
C24 C25 C26 119.33(8) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.48(8) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C24 O20 C27 115.77(8) . . ?
O20 C27 H27A 109.5 . . ?
O20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 118.04(8) . . ?
C36 C31 C(M3 120.15(8) . . ?
C32 C31 C(M3 121.81(8) . . ?
C33 C32 C31 121.01(9) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.17(8) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O30 C34 C35 124.25(9) . . ?
O30 C34 C33 116.22(8) . . ?
C35 C34 C33 119.52(8) . . ?
C34 C35 C36 119.63(9) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.61(8) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C34 O30 C37 116.97(8) . . ?
O30 C37 H37A 109.5 . . ?
O30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.05(8) . . ?
C46 C41 C(M4 120.28(8) . . ?
C42 C41 C(M4 121.58(8) . . ?
C43 C42 C41 121.18(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 119.85(9) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
O40 C44 C45 124.39(9) . . ?
O40 C44 C43 115.71(9) . . ?
C45 C44 C43 119.90(8) . . ?
C44 C45 C46 119.48(9) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 121.49(9) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C44 O40 C47A 118.4(2) . . ?
C44 O40 C47 113.90(18) . . ?
O40 C47 H47A 109.5 . . ?
O40 C47 H47B 109.5 . . ?
O40 C47 H47C 109.5 . . ?
O40 C47A H47D 109.5 . . ?
O40 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
O40 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
O1 N5 Fe1 136.17(7) . . ?
C1 N6 C3 104.75(9) . . ?
C1 N6 Fe1 129.97(7) . . ?
C3 N6 Fe1 125.28(8) . . ?
C1 N7 C2 106.08(9) . . ?
C1 N7 C4 128.28(10) . . ?
C2 N7 C4 125.63(10) . . ?
N6 C1 N7 112.43(9) . . ?
N6 C1 H1 123.8 . . ?
N7 C1 H1 123.8 . . ?
N7 C2 C3 106.96(11) . . ?
N7 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
C2 C3 N6 109.77(12) . . ?
C2 C3 H3 125.1 . . ?
N6 C3 H3 125.1 . . ?
N7 C4 H4A 109.5 . . ?
N7 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N7 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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 N5 1.7486(8) . ?
Fe1 N2 1.9849(7) . ?
Fe1 N1 2.0007(7) . ?
Fe1 N4 2.0107(7) . ?
Fe1 N3 2.0168(7) . ?
Fe1 N6 2.1659(8) . ?
N1 C(A2 1.3702(11) . ?
N1 C(A1 1.3725(11) . ?
N2 C(A3 1.3691(11) . ?
N2 C(A4 1.3703(11) . ?
N3 C(A5 1.3703(11) . ?
N3 C(A6 1.3712(11) . ?
N4 C(A7 1.3697(11) . ?
N4 C(A8 1.3732(11) . ?
C(M1 C(A3 1.3918(12) . ?
C(M1 C(A2 1.3943(12) . ?
C(M1 C11 1.4867(12) . ?
C(M2 C(A5 1.3927(12) . ?
C(M2 C(A4 1.3927(12) . ?
C(M2 C21 1.4869(12) . ?
C(M3 C(A7 1.3922(12) . ?
C(M3 C(A6 1.3936(11) . ?
C(M3 C31 1.4897(12) . ?
C(M4 C(A1 1.3911(12) . ?
C(M4 C(A8 1.3915(12) . ?
C(M4 C41 1.4938(12) . ?
C(A1 C(B1 1.4385(13) . ?
C(A2 C(B2 1.4372(12) . ?
C(A3 C(B3 1.4365(12) . ?
C(A4 C(B4 1.4392(12) . ?
C(A5 C(B5 1.4396(12) . ?
C(A6 C(B6 1.4361(12) . ?
C(A7 C(B7 1.4365(12) . ?
C(A8 C(B8 1.4350(12) . ?
C(B1 C(B2 1.3538(13) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3538(13) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.3535(12) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.3529(13) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C11 C16 1.3885(13) . ?
C11 C12 1.3943(12) . ?
C12 C13 1.3826(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.3967(14) . ?
C13 H13 0.9500 . ?
C14 O10 1.3634(12) . ?
C14 C15 1.3866(13) . ?
C15 C16 1.3931(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O10 C17 1.4209(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.3884(12) . ?
C21 C22 1.3971(13) . ?
C22 C23 1.3832(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.3934(13) . ?
C23 H23 0.9500 . ?
C24 O20 1.3652(11) . ?
C24 C25 1.3891(13) . ?
C25 C26 1.3897(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O20 C27 1.4245(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.3924(12) . ?
C31 C32 1.3977(12) . ?
C32 C33 1.3843(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.3985(13) . ?
C33 H33 0.9500 . ?
C34 O30 1.3586(11) . ?
C34 C35 1.3891(13) . ?
C35 C36 1.3904(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O30 C37 1.4279(14) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.3863(13) . ?
C41 C42 1.3968(13) . ?
C42 C43 1.3824(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.3926(14) . ?
C43 H43 0.9500 . ?
C44 O40 1.3619(11) . ?
C44 C45 1.3846(14) . ?
C45 C46 1.3931(13) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O40 C47A 1.365(6) . ?
O40 C47 1.498(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
N5 O1 1.1856(11) . ?
N6 C1 1.3057(13) . ?
N6 C3 1.3669(15) . ?
N7 C1 1.3485(13) . ?
N7 C2 1.3497(16) . ?
N7 C4 1.4533(15) . ?
C1 H1 0.9500 . ?
C2 C3 1.3499(19) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
