#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304229.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_4304229
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                101.8220(10)
_cell_angle_beta                 101.3840(10)
_cell_angle_gamma                93.8770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6306(2)
_cell_length_b                   14.9689(3)
_cell_length_c                   16.1424(4)
_cell_measurement_reflns_used    8846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.71
_cell_measurement_theta_min      2.45
_cell_volume                     2218.71(9)
_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 .982
_diffrn_measured_fraction_theta_max .982
_diffrn_measurement_device_type  'Bruker D8 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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            109804
_diffrn_reflns_theta_full        33.29
_diffrn_reflns_theta_max         33.29
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.8749
_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    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_recrystallization_method
'vapor diffusion (chloroform/isopropanol)'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .445
_refine_diff_density_min         -.357
_refine_diff_density_rms         .055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         16834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0420
_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)+(0.0638P)²+0.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                12646
_reflns_number_total             16834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file014.cif
_cod_data_source_block           '[Fe(TPoch3P)(1-MeIm)(NO)]*(ns34_293)'
_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_database_code               4304229
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 0.752222(17) 0.758508(11) 0.760202(10) 0.02520(5) Uani 1 1 d . B .
N1 N 0.73242(11) 0.87516(7) 0.71827(7) 0.02968(19) Uani 1 1 d . . .
N2 N 0.74928(11) 0.82470(7) 0.88021(6) 0.02784(18) Uani 1 1 d . . .
N3 N 0.75570(11) 0.63840(7) 0.79893(6) 0.02849(19) Uani 1 1 d . . .
N4 N 0.74236(12) 0.68941(7) 0.63785(6) 0.02945(19) Uani 1 1 d . . .
C(M1 C 0.73980(14) 0.98251(8) 0.85752(8) 0.0311(2) Uani 1 1 d . . .
C(M2 C 0.74600(14) 0.69428(8) 0.95208(8) 0.0301(2) Uani 1 1 d . . .
C(M3 C 0.76312(14) 0.53238(8) 0.66154(8) 0.0309(2) Uani 1 1 d . . .
C(M4 C 0.73949(14) 0.81905(9) 0.56444(8) 0.0324(2) Uani 1 1 d . . .
C(A1 C 0.73075(14) 0.88713(9) 0.63580(8) 0.0323(2) Uani 1 1 d . . .
C(A2 C 0.73201(14) 0.96111(8) 0.76827(8) 0.0323(2) Uani 1 1 d . . .
C(A3 C 0.74491(13) 0.91739(8) 0.90831(8) 0.0302(2) Uani 1 1 d . . .
C(A4 C 0.74344(13) 0.78677(8) 0.95035(8) 0.0299(2) Uani 1 1 d . . .
C(A5 C 0.75383(14) 0.62576(8) 0.88065(8) 0.0302(2) Uani 1 1 d . . .
C(A6 C 0.76371(14) 0.55291(8) 0.74990(8) 0.0305(2) Uani 1 1 d . . .
C(A7 C 0.75612(14) 0.59787(8) 0.61109(8) 0.0308(2) Uani 1 1 d . . .
C(A8 C 0.74712(14) 0.72704(9) 0.56735(8) 0.0308(2) Uani 1 1 d . . .
C(B1 C 0.72382(18) 0.98222(10) 0.63355(9) 0.0426(3) Uani 1 1 d . . .
H(B1 H 0.7194 1.0081 0.5842 0.051 Uiso 1 1 calc R . .
C(B2 C 0.72473(18) 1.02788(9) 0.71527(10) 0.0426(3) Uani 1 1 d . . .
H(B2 H 0.7212 1.0920 0.7341 0.051 Uiso 1 1 calc R . .
C(B3 C 0.73413(16) 0.93781(9) 0.99773(9) 0.0376(3) Uani 1 1 d . . .
H(B3 H 0.7296 0.9967 1.0322 0.045 Uiso 1 1 calc R . .
C(B4 C 0.73164(16) 0.85720(9) 1.02346(8) 0.0377(3) Uani 1 1 d . . .
H(B4 H 0.7236 0.8487 1.0791 0.045 Uiso 1 1 calc R . .
C(B5 C 0.76324(16) 0.53064(9) 0.88337(9) 0.0363(3) Uani 1 1 d . . .
H(B5 H 0.7647 0.5045 0.9324 0.044 Uiso 1 1 calc R . .
C(B6 C 0.76953(16) 0.48589(9) 0.80260(9) 0.0374(3) Uani 1 1 d . . .
H(B6 H 0.7765 0.4222 0.7841 0.045 Uiso 1 1 calc R . .
C(B7 C 0.76942(17) 0.57812(10) 0.52209(9) 0.0398(3) Uani 1 1 d . . .
H(B7 H 0.7796 0.5199 0.4885 0.048 Uiso 1 1 calc R . .
C(B8 C 0.76469(17) 0.65791(10) 0.49523(9) 0.0397(3) Uani 1 1 d . . .
H(B8 H 0.7716 0.6666 0.4394 0.048 Uiso 1 1 calc R . .
C11 C 0.74143(14) 1.08066(8) 0.90177(8) 0.0329(2) Uani 1 1 d . . .
C12 C 0.62098(17) 1.12610(11) 0.88787(13) 0.0527(4) Uani 1 1 d . . .
H12 H 0.5360 1.0943 0.8498 0.063 Uiso 1 1 calc R . .
C13 C 0.62319(19) 1.21698(12) 0.92871(15) 0.0648(6) Uani 1 1 d . . .
H13 H 0.5403 1.2474 0.9180 0.078 Uiso 1 1 calc R . .
C14 C 0.74636(17) 1.26412(10) 0.98547(12) 0.0474(4) Uani 1 1 d . . .
C15 C 0.86658(16) 1.21993(10) 0.99987(10) 0.0414(3) Uani 1 1 d . . .
H15 H 0.9514 1.2516 1.0382 0.050 Uiso 1 1 calc R . .
C16 C 0.86307(15) 1.12846(10) 0.95778(10) 0.0406(3) Uani 1 1 d . . .
H16 H 0.9464 1.0983 0.9679 0.049 Uiso 1 1 calc R . .
O10 O 0.73815(15) 1.35391(9) 1.02268(12) 0.0744(5) Uani 1 1 d . . .
C17 C 0.8623(3) 1.40452(14) 1.07873(19) 0.0849(8) Uani 1 1 d . . .
H17A H 0.8440 1.4682 1.0984 0.127 Uiso 1 1 calc R . .
H17B H 0.9403 1.4035 1.0478 0.127 Uiso 1 1 calc R . .
H17C H 0.8889 1.3770 1.1289 0.127 Uiso 1 1 calc R . .
C21 C 0.73967(14) 0.66682(8) 1.03535(8) 0.0308(2) Uani 1 1 d . . .
C22 C 0.85223(16) 0.69318(11) 1.10739(9) 0.0418(3) Uani 1 1 d . . .
H22 H 0.9355 0.7285 1.1035 0.050 Uiso 1 1 calc R . .
C23 C 0.84447(17) 0.66861(12) 1.18464(9) 0.0441(3) Uani 1 1 d . . .
H23 H 0.9223 0.6868 1.2332 0.053 Uiso 1 1 calc R . .
C24 C 0.72326(16) 0.61742(10) 1.19129(8) 0.0377(3) Uani 1 1 d . . .
C25 C 0.60974(15) 0.59116(10) 1.12071(9) 0.0370(3) Uani 1 1 d . . .
H25 H 0.5261 0.5566 1.1250 0.044 Uiso 1 1 calc R . .
C26 C 0.61943(14) 0.61596(9) 1.04328(8) 0.0338(2) Uani 1 1 d . . .
H26 H 0.5417 0.5975 0.9948 0.041 Uiso 1 1 calc R . .
O20 O 0.72629(14) 0.59503(10) 1.26989(7) 0.0550(3) Uani 1 1 d . . .
C27 C 0.5989(3) 0.5483(2) 1.27885(13) 0.0891(9) Uani 1 1 d . . .
H27A H 0.6129 0.5346 1.3366 0.134 Uiso 1 1 calc R . .
H27B H 0.5743 0.4909 1.2346 0.134 Uiso 1 1 calc R . .
H27C H 0.5215 0.5872 1.2716 0.134 Uiso 1 1 calc R . .
C31 C 0.76703(14) 0.43462(8) 0.61742(8) 0.0317(2) Uani 1 1 d . . .
C32 C 0.88935(16) 0.39053(10) 0.63147(10) 0.0411(3) Uani 1 1 d . . .
H32 H 0.9733 0.4232 0.6700 0.049 Uiso 1 1 calc R . .
C33 C 0.89106(17) 0.30008(11) 0.59045(11) 0.0477(4) Uani 1 1 d . . .
H33 H 0.9753 0.2710 0.6014 0.057 Uiso 1 1 calc R . .
C34 C 0.76897(17) 0.25147(9) 0.53293(10) 0.0414(3) Uani 1 1 d . . .
C35 C 0.64652(15) 0.29442(9) 0.51751(10) 0.0378(3) Uani 1 1 d . . .
H35 H 0.5630 0.2621 0.4784 0.045 Uiso 1 1 calc R . .
C36 C 0.64684(14) 0.38545(9) 0.55989(9) 0.0359(3) Uani 1 1 d . . .
H36 H 0.5626 0.4146 0.5491 0.043 Uiso 1 1 calc R . .
O30 O 0.78032(15) 0.16267(8) 0.49569(10) 0.0645(4) Uani 1 1 d . . .
C37 C 0.6595(3) 0.11138(13) 0.43536(16) 0.0764(7) Uani 1 1 d . . .
H37A H 0.6805 0.0484 0.4154 0.115 Uiso 1 1 calc R . .
H37B H 0.6365 0.1401 0.3857 0.115 Uiso 1 1 calc R . .
H37C H 0.5780 0.1103 0.4634 0.115 Uiso 1 1 calc R . .
C41 C 0.74804(15) 0.84541(9) 0.48069(8) 0.0334(2) Uani 1 1 d . . .
C42 C 0.63344(18) 0.82638(14) 0.41021(10) 0.0508(4) Uani 1 1 d . . .
H42 H 0.5458 0.7972 0.4153 0.061 Uiso 1 1 calc R . .
C43 C 0.64438(19) 0.84919(14) 0.33233(10) 0.0536(4) Uani 1 1 d . . .
H43 H 0.5646 0.8357 0.2848 0.064 Uiso 1 1 calc R . .
C44 C 0.77127(18) 0.89147(10) 0.32411(9) 0.0415(3) Uani 1 1 d . A .
C45 C 0.88756(17) 0.90848(11) 0.39237(10) 0.0442(3) Uani 1 1 d . . .
H45 H 0.9761 0.9357 0.3865 0.053 Uiso 1 1 calc R . .
C46 C 0.87463(16) 0.88550(11) 0.47008(9) 0.0397(3) Uani 1 1 d . . .
H46 H 0.9552 0.8978 0.5171 0.048 Uiso 1 1 calc R . .
O40 O 0.77008(17) 0.91409(10) 0.24599(7) 0.0632(4) Uani 1 1 d . . .
C47 C 0.9140(13) 0.9516(8) 0.2363(6) 0.076(2) Uani 0.540(14) 1 d P A 1
H47A H 0.9789 0.9040 0.2377 0.114 Uiso 0.540(14) 1 calc PR A 1
H47B H 0.9528 1.0048 0.2840 0.114 Uiso 0.540(14) 1 calc PR A 1
H47C H 0.9039 0.9704 0.1809 0.114 Uiso 0.540(14) 1 calc PR A 1
C47A C 0.8662(14) 0.9816(9) 0.2409(7) 0.076(2) Uani 0.460(14) 1 d P A 2
H47D H 0.8766 1.0327 0.2914 0.114 Uiso 0.460(14) 1 calc PR A 2
H47E H 0.8334 1.0032 0.1878 0.114 Uiso 0.460(14) 1 calc PR A 2
H47F H 0.9584 0.9579 0.2399 0.114 Uiso 0.460(14) 1 calc PR A 2
N5 N 0.93694(12) 0.78594(8) 0.78284(8) 0.0370(2) Uani 1 1 d . . .
O1 O 1.01928(17) 0.85241(12) 0.82017(18) 0.0561(7) Uani 0.801(8) 1 d P B 1
O1A O 1.0129(9) 0.8233(11) 0.7451(17) 0.120(10) Uani 0.199(8) 1 d P B 2
N6 N 0.51890(12) 0.73987(9) 0.74230(8) 0.0390(2) Uani 1 1 d . . .
N7 N 0.29086(15) 0.68931(11) 0.69775(11) 0.0564(4) Uani 1 1 d . . .
C1 C 0.42420(16) 0.67955(11) 0.68672(10) 0.0446(3) Uani 1 1 d . B .
H1 H 0.4467 0.6335 0.6430 0.054 Uiso 1 1 calc R . .
C2 C 0.3028(2) 0.75988(19) 0.76621(19) 0.0965(10) Uani 1 1 d . B .
H2A H 0.2273 0.7831 0.7911 0.116 Uiso 1 1 calc R . .
C3 C 0.4419(2) 0.79136(19) 0.79283(18) 0.0951(10) Uani 1 1 d . B .
H3A H 0.4809 0.8419 0.8398 0.114 Uiso 1 1 calc R . .
C4 C 0.1578(2) 0.6356(2) 0.64679(19) 0.0964(10) Uani 1 1 d . B .
H4A H 0.1497 0.5756 0.6618 0.145 Uiso 1 1 calc R . .
H4B H 0.1576 0.6270 0.5849 0.145 Uiso 1 1 calc R . .
H4C H 0.0770 0.6683 0.6594 0.145 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 89.49(5) . . ?
N5 Fe1 N1 88.31(5) . . ?
N2 Fe1 N1 90.66(4) . . ?
N5 Fe1 N4 93.99(5) . . ?
N2 Fe1 N4 176.51(4) . . ?
N1 Fe1 N4 89.68(4) . . ?
N5 Fe1 N3 96.10(5) . . ?
N2 Fe1 N3 89.99(4) . . ?
N1 Fe1 N3 175.55(4) . . ?
N4 Fe1 N3 89.41(4) . . ?
N5 Fe1 N6 173.10(5) . . ?
N2 Fe1 N6 84.71(4) . . ?
N1 Fe1 N6 88.02(5) . . ?
N4 Fe1 N6 91.83(5) . . ?
N3 Fe1 N6 87.66(5) . . ?
C(A2 N1 C(A1 105.96(10) . . ?
C(A2 N1 Fe1 126.52(8) . . ?
C(A1 N1 Fe1 127.24(8) . . ?
C(A3 N2 C(A4 106.05(10) . . ?
C(A3 N2 Fe1 126.65(8) . . ?
C(A4 N2 Fe1 127.22(8) . . ?
C(A5 N3 C(A6 105.72(10) . . ?
C(A5 N3 Fe1 126.87(8) . . ?
C(A6 N3 Fe1 127.40(8) . . ?
C(A7 N4 C(A8 105.69(10) . . ?
C(A7 N4 Fe1 126.77(8) . . ?
C(A8 N4 Fe1 126.56(8) . . ?
C(A3 C(M1 C(A2 123.87(11) . . ?
C(A3 C(M1 C11 117.55(11) . . ?
C(A2 C(M1 C11 118.58(11) . . ?
C(A4 C(M2 C(A5 123.86(11) . . ?
C(A4 C(M2 C21 118.01(11) . . ?
C(A5 C(M2 C21 118.13(11) . . ?
C(A7 C(M3 C(A6 123.56(11) . . ?
C(A7 C(M3 C31 117.73(11) . . ?
C(A6 C(M3 C31 118.70(11) . . ?
C(A1 C(M4 C(A8 123.40(11) . . ?
C(A1 C(M4 C41 119.14(11) . . ?
C(A8 C(M4 C41 117.40(11) . . ?
N1 C(A1 C(M4 126.10(11) . . ?
N1 C(A1 C(B1 110.07(11) . . ?
C(M4 C(A1 C(B1 123.79(12) . . ?
N1 C(A2 C(M1 125.95(11) . . ?
N1 C(A2 C(B2 109.92(11) . . ?
C(M1 C(A2 C(B2 124.12(12) . . ?
N2 C(A3 C(M1 126.14(11) . . ?
N2 C(A3 C(B3 109.99(10) . . ?
C(M1 C(A3 C(B3 123.68(11) . . ?
N2 C(A4 C(M2 126.21(11) . . ?
N2 C(A4 C(B4 109.91(11) . . ?
C(M2 C(A4 C(B4 123.88(11) . . ?
N3 C(A5 C(M2 125.74(11) . . ?
N3 C(A5 C(B5 110.33(11) . . ?
C(M2 C(A5 C(B5 123.92(11) . . ?
N3 C(A6 C(M3 125.71(11) . . ?
N3 C(A6 C(B6 110.11(11) . . ?
C(M3 C(A6 C(B6 124.16(11) . . ?
N4 C(A7 C(M3 126.62(11) . . ?
N4 C(A7 C(B7 109.99(11) . . ?
C(M3 C(A7 C(B7 123.33(12) . . ?
N4 C(A8 C(M4 126.27(11) . . ?
N4 C(A8 C(B8 110.37(11) . . ?
C(M4 C(A8 C(B8 123.35(11) . . ?
C(B2 C(B1 C(A1 106.87(12) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 107.13(12) . . ?
C(B1 C(B2 H(B2 126.4 . . ?
C(A2 C(B2 H(B2 126.4 . . ?
C(B4 C(B3 C(A3 107.05(11) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 106.97(11) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.70(11) . . ?
C(B6 C(B5 H(B5 126.7 . . ?
C(A5 C(B5 H(B5 126.7 . . ?
C(B5 C(B6 C(A6 107.14(11) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.22(12) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.72(11) . . ?
C(B7 C(B8 H(B8 126.6 . . ?
C(A8 C(B8 H(B8 126.6 . . ?
C16 C11 C12 118.27(12) . . ?
C16 C11 C(M1 120.73(12) . . ?
C12 C11 C(M1 121.01(13) . . ?
C13 C12 C11 120.78(15) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.30(15) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O10 C14 C15 124.45(15) . . ?
O10 C14 C13 116.00(14) . . ?
C15 C14 C13 119.55(14) . . ?
C14 C15 C16 119.51(14) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.59(13) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C14 O10 C17 117.51(15) . . ?
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 118.19(11) . . ?
C26 C21 C(M2 120.48(11) . . ?
C22 C21 C(M2 121.32(12) . . ?
C23 C22 C21 120.90(13) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.09(13) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O20 C24 C25 124.12(13) . . ?
O20 C24 C23 115.93(13) . . ?
C25 C24 C23 119.94(12) . . ?
C24 C25 C26 119.30(13) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 121.58(12) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C24 O20 C27 116.03(14) . . ?
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 117.97(12) . . ?
C36 C31 C(M3 120.07(11) . . ?
C32 C31 C(M3 121.96(12) . . ?
C33 C32 C31 121.25(13) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.04(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O30 C34 C35 124.44(14) . . ?
O30 C34 C33 116.00(13) . . ?
C35 C34 C33 119.56(13) . . ?
C34 C35 C36 119.47(13) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 121.70(12) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C34 O30 C37 117.79(14) . . ?
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 117.64(12) . . ?
C46 C41 C(M4 120.23(12) . . ?
C42 C41 C(M4 122.03(12) . . ?
C41 C42 C43 121.27(14) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 119.93(15) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
O40 C44 C45 124.65(15) . . ?
O40 C44 C43 115.60(14) . . ?
C45 C44 C43 119.75(13) . . ?
C44 C45 C46 119.56(14) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 121.80(13) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C47A O40 C44 119.6(5) . . ?
C44 O40 C47 114.0(4) . . ?
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 O1A 58.9(11) . . ?
O1 N5 Fe1 135.83(12) . . ?
O1A N5 Fe1 130.9(7) . . ?
C1 N6 C3 104.39(14) . . ?
C1 N6 Fe1 130.43(10) . . ?
C3 N6 Fe1 125.16(12) . . ?
C2 N7 C1 106.02(15) . . ?
C2 N7 C4 125.81(17) . . ?
C1 N7 C4 128.17(17) . . ?
N6 C1 N7 112.74(14) . . ?
N6 C1 H1 123.6 . . ?
N7 C1 H1 123.6 . . ?
C3 C2 N7 106.93(17) . . ?
C3 C2 H2A 126.5 . . ?
N7 C2 H2A 126.5 . . ?
C2 C3 N6 109.91(18) . . ?
C2 C3 H3A 125.0 . . ?
N6 C3 H3A 125.0 . . ?
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 1.7464(12) . ?
Fe1 N2 1.9936(10) . ?
Fe1 N1 2.0054(10) . ?
Fe1 N4 2.0138(10) . ?
Fe1 N3 2.0212(10) . ?
Fe1 N6 2.1992(12) . ?
N1 C(A2 1.3722(16) . ?
N1 C(A1 1.3764(15) . ?
N2 C(A3 1.3749(15) . ?
N2 C(A4 1.3754(15) . ?
N3 C(A5 1.3737(15) . ?
N3 C(A6 1.3756(15) . ?
N4 C(A7 1.3734(15) . ?
N4 C(A8 1.3762(15) . ?
C(M1 C(A3 1.3938(17) . ?
C(M1 C(A2 1.3960(17) . ?
C(M1 C11 1.4939(17) . ?
C(M2 C(A4 1.3922(17) . ?
C(M2 C(A5 1.3955(17) . ?
C(M2 C21 1.4949(16) . ?
C(M3 C(A7 1.3939(17) . ?
C(M3 C(A6 1.3950(17) . ?
C(M3 C31 1.4971(17) . ?
C(M4 C(A1 1.3934(18) . ?
C(M4 C(A8 1.3941(18) . ?
C(M4 C41 1.4995(16) . ?
C(A1 C(B1 1.4369(18) . ?
C(A2 C(B2 1.4394(18) . ?
C(A3 C(B3 1.4389(17) . ?
C(A4 C(B4 1.4411(17) . ?
C(A5 C(B5 1.4419(17) . ?
C(A6 C(B6 1.4395(17) . ?
C(A7 C(B7 1.4394(17) . ?
C(A8 C(B8 1.4362(18) . ?
C(B1 C(B2 1.354(2) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3544(19) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.3531(19) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.352(2) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C11 C16 1.380(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(2) . ?
C13 H13 0.9500 . ?
C14 O10 1.3696(18) . ?
C14 C15 1.376(2) . ?
C15 C16 1.3932(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O10 C17 1.411(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.3842(18) . ?
C21 C22 1.3927(19) . ?
C22 C23 1.3845(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 O20 1.3725(16) . ?
C24 C25 1.384(2) . ?
C25 C26 1.3931(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O20 C27 1.418(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.3871(19) . ?
C31 C32 1.3913(19) . ?
C32 C33 1.383(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(2) . ?
C33 H33 0.9500 . ?
C34 O30 1.3633(17) . ?
C34 C35 1.385(2) . ?
C35 C36 1.3933(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O30 C37 1.421(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.3789(19) . ?
C41 C42 1.386(2) . ?
C42 C43 1.390(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(2) . ?
C43 H43 0.9500 . ?
C44 O40 1.3692(16) . ?
C44 C45 1.376(2) . ?
C45 C46 1.3929(19) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O40 C47A 1.350(11) . ?
O40 C47 1.509(10) . ?
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 1.200(2) . ?
N5 O1A 1.216(11) . ?
N6 C1 1.2983(19) . ?
N6 C3 1.367(2) . ?
N7 C2 1.344(3) . ?
N7 C1 1.344(2) . ?
N7 C4 1.462(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.344(3) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
