#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304227.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_4304227
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                101.6890(10)
_cell_angle_beta                 101.0350(10)
_cell_angle_gamma                93.9660(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5017(2)
_cell_length_b                   14.8654(4)
_cell_length_c                   16.1086(4)
_cell_measurement_reflns_used    7296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.416
_cell_measurement_theta_min      2.473
_cell_volume                     2173.07(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 .988
_diffrn_measured_fraction_theta_max .988
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50793
_diffrn_reflns_theta_full        30.46
_diffrn_reflns_theta_max         30.46
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.8726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, R.H. ACTA Cryst.(1995) A51, 33-38'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.377
_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         .603
_refine_diff_density_min         -.368
_refine_diff_density_rms         .061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         13061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0360
_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)+(0.0492P)²+1.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                11271
_reflns_number_total             13061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file012.cif
_cod_data_source_block           '[Fe(TPoch3P)(1-MeIm)(NO)]*(ns34_100b)'
_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               4304227
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 0.751392(16) 0.756969(11) 0.758897(9) 0.01134(5) Uani 1 1 d . . .
N1 N 0.73197(11) 0.87442(7) 0.71639(6) 0.01403(18) Uani 1 1 d . . .
N2 N 0.74765(10) 0.82341(7) 0.87879(6) 0.01325(17) Uani 1 1 d . . .
N3 N 0.75547(10) 0.63592(7) 0.79781(6) 0.01330(17) Uani 1 1 d . . .
N4 N 0.74346(11) 0.68747(7) 0.63639(6) 0.01391(17) Uani 1 1 d . . .
C(M1 C 0.73795(12) 0.98244(8) 0.85572(7) 0.0149(2) Uani 1 1 d . . .
C(M2 C 0.74480(12) 0.69204(8) 0.95139(7) 0.0144(2) Uani 1 1 d . . .
C(M3 C 0.76372(12) 0.52909(8) 0.66020(7) 0.0142(2) Uani 1 1 d . . .
C(M4 C 0.74056(13) 0.81804(8) 0.56233(7) 0.0151(2) Uani 1 1 d . . .
C(A1 C 0.73130(13) 0.88668(8) 0.63381(7) 0.0155(2) Uani 1 1 d . . .
C(A2 C 0.73065(13) 0.96097(8) 0.76627(7) 0.0159(2) Uani 1 1 d . . .
C(A3 C 0.74277(12) 0.91659(8) 0.90658(7) 0.0145(2) Uani 1 1 d . . .
C(A4 C 0.74115(12) 0.78520(8) 0.94918(7) 0.0143(2) Uani 1 1 d . . .
C(A5 C 0.75327(12) 0.62305(8) 0.87980(7) 0.0142(2) Uani 1 1 d . . .
C(A6 C 0.76419(12) 0.54984(8) 0.74891(7) 0.0141(2) Uani 1 1 d . . .
C(A7 C 0.75693(12) 0.59519(8) 0.60960(7) 0.0142(2) Uani 1 1 d . . .
C(A8 C 0.74877(12) 0.72547(8) 0.56558(7) 0.0146(2) Uani 1 1 d . . .
C(B1 C 0.72362(14) 0.98253(8) 0.63123(8) 0.0200(2) Uani 1 1 d . . .
H(B1 H 0.7192 1.0085 0.5817 0.024 Uiso 1 1 calc R . .
C(B2 C 0.72395(15) 1.02869(9) 0.71335(8) 0.0203(2) Uani 1 1 d . . .
H(B2 H 0.7204 1.0932 0.7322 0.024 Uiso 1 1 calc R . .
C(B3 C 0.73089(13) 0.93730(8) 0.99631(7) 0.0173(2) Uani 1 1 d . . .
H(B3 H 0.7259 0.9966 1.0306 0.021 Uiso 1 1 calc R . .
C(B4 C 0.72823(14) 0.85607(8) 1.02239(7) 0.0178(2) Uani 1 1 d . . .
H(B4 H 0.7195 0.8475 1.0781 0.021 Uiso 1 1 calc R . .
C(B5 C 0.76280(13) 0.52720(8) 0.88270(7) 0.0166(2) Uani 1 1 d . . .
H(B5 H 0.7640 0.5008 0.9318 0.020 Uiso 1 1 calc R . .
C(B6 C 0.76965(13) 0.48203(8) 0.80161(7) 0.0170(2) Uani 1 1 d . . .
H(B6 H 0.7767 0.4179 0.7831 0.020 Uiso 1 1 calc R . .
C(B7 C 0.77124(14) 0.57513(8) 0.52035(7) 0.0177(2) Uani 1 1 d . . .
H(B7 H 0.7816 0.5165 0.4869 0.021 Uiso 1 1 calc R . .
C(B8 C 0.76716(14) 0.65572(8) 0.49318(7) 0.0178(2) Uani 1 1 d . . .
H(B8 H 0.7749 0.6645 0.4374 0.021 Uiso 1 1 calc R . .
C11 C 0.73968(13) 1.08108(8) 0.89983(7) 0.0155(2) Uani 1 1 d . . .
C12 C 0.61819(14) 1.12794(9) 0.88461(8) 0.0216(2) Uani 1 1 d . . .
H12 H 0.5328 1.0964 0.8458 0.026 Uiso 1 1 calc R . .
C13 C 0.62033(14) 1.21980(9) 0.92530(9) 0.0251(3) Uani 1 1 d . . .
H13 H 0.5372 1.2510 0.9137 0.030 Uiso 1 1 calc R . .
C14 C 0.74458(14) 1.26655(8) 0.98329(8) 0.0203(2) Uani 1 1 d . . .
C15 C 0.86560(13) 1.22065(8) 1.00028(8) 0.0185(2) Uani 1 1 d . . .
H15 H 0.9501 1.2518 1.0402 0.022 Uiso 1 1 calc R . .
C16 C 0.86214(13) 1.12825(8) 0.95822(8) 0.0181(2) Uani 1 1 d . . .
H16 H 0.9452 1.0971 0.9698 0.022 Uiso 1 1 calc R . .
O10 O 0.73645(11) 1.35707(7) 1.01999(7) 0.0288(2) Uani 1 1 d . . .
C17 C 0.86413(18) 1.40736(10) 1.07564(12) 0.0364(4) Uani 1 1 d . . .
H17A H 0.8479 1.4721 1.0942 0.055 Uiso 1 1 calc R . .
H17B H 0.9433 1.4042 1.0445 0.055 Uiso 1 1 calc R . .
H17C H 0.8892 1.3805 1.1266 0.055 Uiso 1 1 calc R . .
C21 C 0.73988(13) 0.66468(8) 1.03511(7) 0.0145(2) Uani 1 1 d . . .
C22 C 0.85394(13) 0.69351(9) 1.10721(8) 0.0188(2) Uani 1 1 d . . .
H22 H 0.9370 0.7300 1.1026 0.023 Uiso 1 1 calc R . .
C23 C 0.84735(14) 0.66944(9) 1.18540(8) 0.0194(2) Uani 1 1 d . . .
H23 H 0.9256 0.6893 1.2338 0.023 Uiso 1 1 calc R . .
C24 C 0.72566(13) 0.61604(8) 1.19286(7) 0.0170(2) Uani 1 1 d . . .
C25 C 0.61067(13) 0.58752(8) 1.12214(7) 0.0168(2) Uani 1 1 d . . .
H25 H 0.5270 0.5519 1.1271 0.020 Uiso 1 1 calc R . .
C26 C 0.61945(13) 0.61181(8) 1.04395(7) 0.0156(2) Uani 1 1 d . . .
H26 H 0.5412 0.5917 0.9956 0.019 Uiso 1 1 calc R . .
O20 O 0.72948(10) 0.59398(7) 1.27185(6) 0.02325(19) Uani 1 1 d . . .
C27 C 0.60065(19) 0.54526(14) 1.28119(10) 0.0406(4) Uani 1 1 d . . .
H27A H 0.6143 0.5330 1.3396 0.061 Uiso 1 1 calc R . .
H27B H 0.5787 0.4866 1.2381 0.061 Uiso 1 1 calc R . .
H27C H 0.5205 0.5828 1.2723 0.061 Uiso 1 1 calc R . .
C31 C 0.76749(13) 0.43088(8) 0.61610(7) 0.0149(2) Uani 1 1 d . . .
C32 C 0.89134(13) 0.38583(8) 0.63055(8) 0.0181(2) Uani 1 1 d . . .
H32 H 0.9759 0.4182 0.6695 0.022 Uiso 1 1 calc R . .
C33 C 0.89283(14) 0.29457(9) 0.58895(8) 0.0207(2) Uani 1 1 d . . .
H33 H 0.9779 0.2650 0.5997 0.025 Uiso 1 1 calc R . .
C34 C 0.76926(14) 0.24603(8) 0.53118(8) 0.0187(2) Uani 1 1 d . . .
C35 C 0.64550(13) 0.29014(8) 0.51527(8) 0.0175(2) Uani 1 1 d . . .
H35 H 0.5613 0.2580 0.4757 0.021 Uiso 1 1 calc R . .
C36 C 0.64576(13) 0.38180(8) 0.55770(7) 0.0169(2) Uani 1 1 d . . .
H36 H 0.5610 0.4115 0.5465 0.020 Uiso 1 1 calc R . .
O30 O 0.78017(11) 0.15659(6) 0.49352(7) 0.0271(2) Uani 1 1 d . . .
C37 C 0.65435(18) 0.10567(10) 0.43476(10) 0.0334(3) Uani 1 1 d . . .
H37A H 0.6742 0.0423 0.4133 0.050 Uiso 1 1 calc R . .
H37B H 0.6285 0.1354 0.3858 0.050 Uiso 1 1 calc R . .
H37C H 0.5742 0.1044 0.4649 0.050 Uiso 1 1 calc R . .
C41 C 0.74844(13) 0.84443(8) 0.47813(7) 0.0156(2) Uani 1 1 d . . .
C42 C 0.63276(14) 0.82108(10) 0.40664(8) 0.0222(2) Uani 1 1 d . . .
H42 H 0.5455 0.7896 0.4119 0.027 Uiso 1 1 calc R . .
C43 C 0.64324(15) 0.84313(10) 0.32820(8) 0.0229(2) Uani 1 1 d . . .
H43 H 0.5635 0.8268 0.2803 0.027 Uiso 1 1 calc R . .
C44 C 0.77049(15) 0.88908(8) 0.31958(7) 0.0192(2) Uani 1 1 d . A .
C45 C 0.88790(14) 0.91053(9) 0.38898(8) 0.0205(2) Uani 1 1 d . . .
H45 H 0.9761 0.9401 0.3830 0.025 Uiso 1 1 calc R . .
C46 C 0.87542(13) 0.88830(8) 0.46768(7) 0.0179(2) Uani 1 1 d . . .
H46 H 0.9559 0.9036 0.5152 0.021 Uiso 1 1 calc R . .
O40 O 0.76892(12) 0.91092(7) 0.24092(6) 0.0295(2) Uani 1 1 d . . .
C47 C 0.9105(10) 0.9537(6) 0.2309(4) 0.0449(16) Uani 0.599(16) 1 d P A 1
H47A H 0.9812 0.9088 0.2333 0.067 Uiso 0.599(16) 1 calc PR A 1
H47B H 0.9450 1.0084 0.2780 0.067 Uiso 0.599(16) 1 calc PR A 1
H47C H 0.8980 0.9718 0.1750 0.067 Uiso 0.599(16) 1 calc PR A 1
C47A C 0.8699(13) 0.9769(9) 0.2364(7) 0.0449(16) Uani 0.401(16) 1 d P A 2
H47D H 0.8785 1.0295 0.2856 0.067 Uiso 0.401(16) 1 calc PR A 2
H47E H 0.8418 0.9974 0.1821 0.067 Uiso 0.401(16) 1 calc PR A 2
H47F H 0.9629 0.9518 0.2383 0.067 Uiso 0.401(16) 1 calc PR A 2
N5 N 0.93887(11) 0.78650(7) 0.78379(6) 0.01647(18) Uani 1 1 d . . .
O1 O 1.01941(10) 0.85359(7) 0.82095(7) 0.0260(2) Uani 1 1 d . . .
N6 N 0.51821(11) 0.73825(8) 0.74119(7) 0.0197(2) Uani 1 1 d . . .
N7 N 0.28661(12) 0.68769(9) 0.69430(8) 0.0252(2) Uani 1 1 d . . .
C1 C 0.42271(13) 0.67840(9) 0.68339(8) 0.0209(2) Uani 1 1 d . . .
H1 H 0.4464 0.6334 0.6387 0.025 Uiso 1 1 calc R . .
C2 C 0.29707(18) 0.75829(16) 0.76394(15) 0.0617(7) Uani 1 1 d . . .
H2 H 0.2198 0.7814 0.7884 0.074 Uiso 1 1 calc R . .
C3 C 0.43903(18) 0.78944(16) 0.79194(15) 0.0641(8) Uani 1 1 d . . .
H3 H 0.4780 0.8394 0.8397 0.077 Uiso 1 1 calc R . .
C4 C 0.15263(16) 0.63431(13) 0.64262(11) 0.0397(4) Uani 1 1 d . . .
H4A H 0.1504 0.6307 0.5810 0.060 Uiso 1 1 calc R . .
H4B H 0.0703 0.6646 0.6586 0.060 Uiso 1 1 calc R . .
H4C H 0.1473 0.5718 0.6536 0.060 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 88.09(4) . . ?
N5 Fe1 N1 88.04(4) . . ?
N2 Fe1 N1 90.82(4) . . ?
N5 Fe1 N4 95.05(4) . . ?
N2 Fe1 N4 176.85(4) . . ?
N1 Fe1 N4 89.54(4) . . ?
N5 Fe1 N3 96.08(4) . . ?
N2 Fe1 N3 90.09(4) . . ?
N1 Fe1 N3 175.81(4) . . ?
N4 Fe1 N3 89.33(4) . . ?
N5 Fe1 N6 171.92(4) . . ?
N2 Fe1 N6 84.86(4) . . ?
N1 Fe1 N6 88.10(4) . . ?
N4 Fe1 N6 92.02(4) . . ?
N3 Fe1 N6 87.91(4) . . ?
C(A2 N1 C(A1 105.90(9) . . ?
C(A2 N1 Fe1 126.41(7) . . ?
C(A1 N1 Fe1 127.42(8) . . ?
C(A3 N2 C(A4 106.08(9) . . ?
C(A3 N2 Fe1 126.57(7) . . ?
C(A4 N2 Fe1 127.26(8) . . ?
C(A5 N3 C(A6 105.62(9) . . ?
C(A5 N3 Fe1 126.81(7) . . ?
C(A6 N3 Fe1 127.55(7) . . ?
C(A7 N4 C(A8 105.67(9) . . ?
C(A7 N4 Fe1 126.86(7) . . ?
C(A8 N4 Fe1 126.61(8) . . ?
C(A3 C(M1 C(A2 123.74(11) . . ?
C(A3 C(M1 C11 117.68(10) . . ?
C(A2 C(M1 C11 118.57(10) . . ?
C(A4 C(M2 C(A5 123.71(10) . . ?
C(A4 C(M2 C21 118.02(10) . . ?
C(A5 C(M2 C21 118.26(10) . . ?
C(A7 C(M3 C(A6 123.46(10) . . ?
C(A7 C(M3 C31 117.71(10) . . ?
C(A6 C(M3 C31 118.81(10) . . ?
C(A8 C(M4 C(A1 123.36(10) . . ?
C(A8 C(M4 C41 117.41(10) . . ?
C(A1 C(M4 C41 119.19(10) . . ?
N1 C(A1 C(M4 126.05(10) . . ?
N1 C(A1 C(B1 110.16(10) . . ?
C(M4 C(A1 C(B1 123.77(10) . . ?
N1 C(A2 C(M1 125.91(10) . . ?
N1 C(A2 C(B2 110.19(10) . . ?
C(M1 C(A2 C(B2 123.89(11) . . ?
N2 C(A3 C(M1 126.36(10) . . ?
N2 C(A3 C(B3 110.04(10) . . ?
C(M1 C(A3 C(B3 123.42(10) . . ?
N2 C(A4 C(M2 126.25(10) . . ?
N2 C(A4 C(B4 110.01(10) . . ?
C(M2 C(A4 C(B4 123.74(10) . . ?
N3 C(A5 C(M2 125.74(10) . . ?
N3 C(A5 C(B5 110.38(9) . . ?
C(M2 C(A5 C(B5 123.87(10) . . ?
N3 C(A6 C(M3 125.69(10) . . ?
N3 C(A6 C(B6 110.34(9) . . ?
C(M3 C(A6 C(B6 123.95(10) . . ?
N4 C(A7 C(M3 126.66(10) . . ?
N4 C(A7 C(B7 110.15(10) . . ?
C(M3 C(A7 C(B7 123.11(10) . . ?
N4 C(A8 C(M4 126.31(10) . . ?
N4 C(A8 C(B8 110.41(10) . . ?
C(M4 C(A8 C(B8 123.27(10) . . ?
C(B2 C(B1 C(A1 106.85(10) . . ?
C(B2 C(B1 H(B1 126.6 . . ?
C(A1 C(B1 H(B1 126.6 . . ?
C(B1 C(B2 C(A2 106.85(11) . . ?
C(B1 C(B2 H(B2 126.6 . . ?
C(A2 C(B2 H(B2 126.6 . . ?
C(B4 C(B3 C(A3 107.01(10) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 106.84(10) . . ?
C(B3 C(B4 H(B4 126.6 . . ?
C(A4 C(B4 H(B4 126.6 . . ?
C(B6 C(B5 C(A5 106.70(10) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 106.95(10) . . ?
C(B5 C(B6 H(B6 126.5 . . ?
C(A6 C(B6 H(B6 126.5 . . ?
C(B8 C(B7 C(A7 107.17(10) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.59(10) . . ?
C(B7 C(B8 H(B8 126.7 . . ?
C(A8 C(B8 H(B8 126.7 . . ?
C16 C11 C12 118.33(11) . . ?
C16 C11 C(M1 120.60(10) . . ?
C12 C11 C(M1 121.07(11) . . ?
C13 C12 C11 120.96(12) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.07(12) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O10 C14 C15 124.43(12) . . ?
O10 C14 C13 115.80(11) . . ?
C15 C14 C13 119.77(11) . . ?
C14 C15 C16 119.48(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 121.38(11) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C14 O10 C17 116.72(11) . . ?
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 118.27(10) . . ?
C26 C21 C(M2 120.51(10) . . ?
C22 C21 C(M2 121.20(10) . . ?
C23 C22 C21 120.90(11) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.95(11) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O20 C24 C25 123.98(11) . . ?
O20 C24 C23 116.06(11) . . ?
C25 C24 C23 119.96(10) . . ?
C24 C25 C26 119.34(11) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.58(11) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C24 O20 C27 115.81(10) . . ?
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 118.02(10) . . ?
C36 C31 C(M3 120.03(10) . . ?
C32 C31 C(M3 121.95(10) . . ?
C33 C32 C31 121.13(11) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.11(11) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O30 C34 C35 124.31(11) . . ?
O30 C34 C33 116.17(11) . . ?
C35 C34 C33 119.52(11) . . ?
C34 C35 C36 119.63(11) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 121.58(11) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C34 O30 C37 116.90(11) . . ?
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 117.97(10) . . ?
C46 C41 C(M4 120.21(10) . . ?
C42 C41 C(M4 121.71(11) . . ?
C43 C42 C41 121.12(12) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.04(12) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
O40 C44 C45 124.40(12) . . ?
O40 C44 C43 115.87(11) . . ?
C45 C44 C43 119.72(11) . . ?
C44 C45 C46 119.53(11) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 121.56(11) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
C47A O40 C44 118.0(5) . . ?
C44 O40 C47 114.8(3) . . ?
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 135.89(9) . . ?
C1 N6 C3 104.72(12) . . ?
C1 N6 Fe1 129.91(8) . . ?
C3 N6 Fe1 125.36(10) . . ?
C1 N7 C2 106.25(12) . . ?
C1 N7 C4 128.23(12) . . ?
C2 N7 C4 125.51(12) . . ?
N6 C1 N7 112.41(11) . . ?
N6 C1 H1 123.8 . . ?
N7 C1 H1 123.8 . . ?
C3 C2 N7 106.64(14) . . ?
C3 C2 H2 126.7 . . ?
N7 C2 H2 126.7 . . ?
C2 C3 N6 109.96(14) . . ?
C2 C3 H3 125.0 . . ?
N6 C3 H3 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 1.7532(10) . ?
Fe1 N2 1.9912(9) . ?
Fe1 N1 2.0080(10) . ?
Fe1 N4 2.0183(9) . ?
Fe1 N3 2.0223(10) . ?
Fe1 N6 2.1699(11) . ?
N1 C(A2 1.3740(14) . ?
N1 C(A1 1.3778(14) . ?
N2 C(A3 1.3736(14) . ?
N2 C(A4 1.3765(14) . ?
N3 C(A5 1.3762(14) . ?
N3 C(A6 1.3769(14) . ?
N4 C(A7 1.3747(14) . ?
N4 C(A8 1.3790(14) . ?
C(M1 C(A3 1.3959(16) . ?
C(M1 C(A2 1.3984(15) . ?
C(M1 C11 1.4917(15) . ?
C(M2 C(A4 1.3951(16) . ?
C(M2 C(A5 1.3985(15) . ?
C(M2 C21 1.4933(15) . ?
C(M3 C(A7 1.3954(16) . ?
C(M3 C(A6 1.3986(15) . ?
C(M3 C31 1.4948(15) . ?
C(M4 C(A8 1.3946(16) . ?
C(M4 C(A1 1.3963(15) . ?
C(M4 C41 1.5000(15) . ?
C(A1 C(B1 1.4403(16) . ?
C(A2 C(B2 1.4423(16) . ?
C(A3 C(B3 1.4434(15) . ?
C(A4 C(B4 1.4442(15) . ?
C(A5 C(B5 1.4436(16) . ?
C(A6 C(B6 1.4410(16) . ?
C(A7 C(B7 1.4427(14) . ?
C(A8 C(B8 1.4419(15) . ?
C(B1 C(B2 1.3605(16) . ?
C(B1 H(B1 0.9500 . ?
C(B2 H(B2 0.9500 . ?
C(B3 C(B4 1.3567(17) . ?
C(B3 H(B3 0.9500 . ?
C(B4 H(B4 0.9500 . ?
C(B5 C(B6 1.3582(15) . ?
C(B5 H(B5 0.9500 . ?
C(B6 H(B6 0.9500 . ?
C(B7 C(B8 1.3566(17) . ?
C(B7 H(B7 0.9500 . ?
C(B8 H(B8 0.9500 . ?
C11 C16 1.3897(17) . ?
C11 C12 1.3963(17) . ?
C12 C13 1.3867(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3967(18) . ?
C13 H13 0.9500 . ?
C14 O10 1.3695(14) . ?
C14 C15 1.3880(17) . ?
C15 C16 1.3982(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O10 C17 1.4216(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.3895(16) . ?
C21 C22 1.3998(16) . ?
C22 C23 1.3885(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.3952(17) . ?
C23 H23 0.9500 . ?
C24 O20 1.3716(13) . ?
C24 C25 1.3910(17) . ?
C25 C26 1.3944(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O20 C27 1.4273(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.3942(16) . ?
C31 C32 1.3981(17) . ?
C32 C33 1.3884(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.3992(17) . ?
C33 H33 0.9500 . ?
C34 O30 1.3649(14) . ?
C34 C35 1.3921(17) . ?
C35 C36 1.3948(16) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O30 C37 1.4316(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.3866(17) . ?
C41 C42 1.3984(17) . ?
C42 C43 1.3876(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.3915(18) . ?
C43 H43 0.9500 . ?
C44 O40 1.3680(14) . ?
C44 C45 1.3874(18) . ?
C45 C46 1.3973(16) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
O40 C47A 1.346(11) . ?
O40 C47 1.499(8) . ?
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 1.1898(14) . ?
N6 C1 1.3081(16) . ?
N6 C3 1.3695(18) . ?
N7 C1 1.3507(16) . ?
N7 C2 1.355(2) . ?
N7 C4 1.4595(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.354(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
