#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:50:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179080 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/42/4304230.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_4304230
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                101.8290(10)
_cell_angle_beta                 101.5380(10)
_cell_angle_gamma                93.8350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6652(3)
_cell_length_b                   14.9870(4)
_cell_length_c                   16.1555(4)
_cell_measurement_reflns_used    9189
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      30.5661
_cell_measurement_theta_min      2.4407
_cell_volume                     2229.93(11)
_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      330(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81435
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_correction_T_min  0.8772
_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    1.342
_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         .492
_refine_diff_density_min         -.429
_refine_diff_density_rms         .048
_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     621
_refine_ls_number_reflns         12965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+0.7778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                10309
_reflns_number_total             12965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701700p-file015.cif
_cod_data_source_block           '[Fe(TPoch3P)(1-MeIm)(NO)]*(ns34_330)'
_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               4304230
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 0.75252(2) 0.758869(13) 0.760440(12) 0.02953(6) Uani 1 1 d . B .
N1 N 0.73258(13) 0.87536(8) 0.71864(8) 0.0341(2) Uani 1 1 d . . .
N2 N 0.74949(13) 0.82504(8) 0.88038(7) 0.0323(2) Uani 1 1 d . . .
N3 N 0.75591(13) 0.63898(8) 0.79902(7) 0.0331(2) Uani 1 1 d . . .
N4 N 0.74256(13) 0.68986(8) 0.63816(7) 0.0347(2) Uani 1 1 d . . .
C(M1 C 0.74020(16) 0.98247(10) 0.85778(9) 0.0362(3) Uani 1 1 d . . .
C(M2 C 0.74609(16) 0.69465(10) 0.95200(9) 0.0350(3) Uani 1 1 d . . .
C(M3 C 0.76317(16) 0.53315(10) 0.66183(9) 0.0358(3) Uani 1 1 d . . .
C(M4 C 0.73957(17) 0.81948(11) 0.56499(9) 0.0375(3) Uani 1 1 d . . .
C(A1 C 0.73085(17) 0.88732(10) 0.63618(9) 0.0375(3) Uani 1 1 d . . .
C(A2 C 0.73235(17) 0.96111(10) 0.76867(10) 0.0372(3) Uani 1 1 d . . .
C(A3 C 0.74510(16) 0.91732(10) 0.90831(9) 0.0354(3) Uani 1 1 d . . .
C(A4 C 0.74367(16) 0.78714(10) 0.95042(9) 0.0349(3) Uani 1 1 d . . .
C(A5 C 0.75421(16) 0.62641(10) 0.88076(9) 0.0350(3) Uani 1 1 d . . .
C(A6 C 0.76388(16) 0.55370(10) 0.75011(9) 0.0354(3) Uani 1 1 d . . .
C(A7 C 0.75608(16) 0.59858(10) 0.61136(9) 0.0362(3) Uani 1 1 d . . .
C(A8 C 0.74706(16) 0.72760(10) 0.56772(9) 0.0361(3) Uani 1 1 d . . .
C(B1 C 0.7239(2) 0.98218(11) 0.63404(11) 0.0488(4) Uani 1 1 d . . .
H(B1 H 0.7195 1.0075 0.5857 0.059 Uiso 1 1 calc R . .
C(B2 C 0.7252(2) 1.02778(11) 0.71561(11) 0.0486(4) Uani 1 1 d . . .
H(B2 H 0.7220 1.0905 0.7340 0.058 Uiso 1 1 calc R . .
C(B3 C 0.73457(19) 0.93765(11) 0.99783(10) 0.0434(3) Uani 1 1 d . . .
H(B3 H 0.7303 0.9952 1.0316 0.052 Uiso 1 1 calc R . .
C(B4 C 0.73209(19) 0.85739(11) 1.02339(10) 0.0435(3) Uani 1 1 d . . .
H(B4 H 0.7244 0.8491 1.0778 0.052 Uiso 1 1 calc R . .
C(B5 C 0.76350(18) 0.53141(10) 0.88335(10) 0.0420(3) Uani 1 1 d . . .
H(B5 H 0.7650 0.5058 0.9312 0.050 Uiso 1 1 calc R . .
C(B6 C 0.76965(19) 0.48684(10) 0.80273(10) 0.0430(3) Uani 1 1 d . . .
H(B6 H 0.7764 0.4245 0.7847 0.052 Uiso 1 1 calc R . .
C(B7 C 0.7692(2) 0.57901(11) 0.52245(10) 0.0465(4) Uani 1 1 d . . .
H(B7 H 0.7790 0.5221 0.4895 0.056 Uiso 1 1 calc R . .
C(B8 C 0.7645(2) 0.65845(11) 0.49580(10) 0.0460(4) Uani 1 1 d . . .
H(B8 H 0.7713 0.6669 0.4412 0.055 Uiso 1 1 calc R . .
C11 C 0.74185(17) 1.08048(10) 0.90206(10) 0.0382(3) Uani 1 1 d . . .
C12 C 0.6220(2) 1.12573(13) 0.88872(15) 0.0623(5) Uani 1 1 d . . .
H12 H 0.5388 1.0946 0.8517 0.075 Uiso 1 1 calc R . .
C13 C 0.6241(2) 1.21631(14) 0.92960(18) 0.0756(7) Uani 1 1 d . . .
H13 H 0.5429 1.2459 0.9195 0.091 Uiso 1 1 calc R . .
C14 C 0.7470(2) 1.26355(12) 0.98580(14) 0.0551(5) Uani 1 1 d . . .
C15 C 0.86660(18) 1.21976(11) 0.99954(12) 0.0479(4) Uani 1 1 d . . .
H15 H 0.9496 1.2508 1.0368 0.058 Uiso 1 1 calc R . .
C16 C 0.86315(18) 1.12850(11) 0.95732(12) 0.0466(4) Uani 1 1 d . . .
H16 H 0.9449 1.0993 0.9667 0.056 Uiso 1 1 calc R . .
O10 O 0.73842(17) 1.35315(10) 1.02308(14) 0.0859(6) Uani 1 1 d . . .
C17 C 0.8617(3) 1.40387(16) 1.0790(2) 0.0974(10) Uani 1 1 d . . .
H17A H 0.8441 1.4664 1.0972 0.146 Uiso 1 1 calc R . .
H17B H 0.9383 1.4019 1.0491 0.146 Uiso 1 1 calc R . .
H17C H 0.8868 1.3779 1.1289 0.146 Uiso 1 1 calc R . .
C21 C 0.73958(16) 0.66708(10) 1.03532(9) 0.0358(3) Uani 1 1 d . . .
C22 C 0.85171(19) 0.69281(13) 1.10732(11) 0.0486(4) Uani 1 1 d . . .
H22 H 0.9333 0.7270 1.1037 0.058 Uiso 1 1 calc R . .
C23 C 0.8435(2) 0.66816(13) 1.18434(11) 0.0511(4) Uani 1 1 d . . .
H23 H 0.9195 0.6856 1.2319 0.061 Uiso 1 1 calc R . .
C24 C 0.72264(19) 0.61767(12) 1.19070(10) 0.0439(3) Uani 1 1 d . . .
C25 C 0.60960(18) 0.59206(12) 1.12019(10) 0.0426(3) Uani 1 1 d . . .
H25 H 0.5276 0.5587 1.1243 0.051 Uiso 1 1 calc R . .
C26 C 0.61955(17) 0.61671(11) 1.04301(9) 0.0389(3) Uani 1 1 d . . .
H26 H 0.5436 0.5989 0.9954 0.047 Uiso 1 1 calc R . .
C27 C 0.5987(3) 0.5489(2) 1.27849(15) 0.0995(11) Uani 1 1 d . . .
H27A H 0.6139 0.5336 1.3342 0.149 Uiso 1 1 calc R . .
H27B H 0.5725 0.4938 1.2338 0.149 Uiso 1 1 calc R . .
H27C H 0.5240 0.5878 1.2736 0.149 Uiso 1 1 calc R . .
O20 O 0.72522(16) 0.59533(11) 1.26936(8) 0.0635(4) Uani 1 1 d . . .
C31 C 0.76686(17) 0.43545(10) 0.61768(9) 0.0372(3) Uani 1 1 d . . .
C32 C 0.88876(19) 0.39150(12) 0.63156(12) 0.0480(4) Uani 1 1 d . . .
H32 H 0.9708 0.4234 0.6692 0.058 Uiso 1 1 calc R . .
C33 C 0.8904(2) 0.30134(12) 0.59053(13) 0.0549(4) Uani 1 1 d . . .
H33 H 0.9730 0.2731 0.6009 0.066 Uiso 1 1 calc R . .
C34 C 0.7687(2) 0.25261(11) 0.53356(12) 0.0478(4) Uani 1 1 d . . .
C35 C 0.64683(18) 0.29536(11) 0.51818(11) 0.0440(3) Uani 1 1 d . . .
H35 H 0.5653 0.2636 0.4798 0.053 Uiso 1 1 calc R . .
C36 C 0.64690(17) 0.38620(11) 0.56040(11) 0.0413(3) Uani 1 1 d . . .
H36 H 0.5645 0.4145 0.5499 0.050 Uiso 1 1 calc R . .
O30 O 0.77994(17) 0.16387(9) 0.49646(11) 0.0744(5) Uani 1 1 d . . .
C37 C 0.6607(3) 0.11261(15) 0.43573(19) 0.0882(8) Uani 1 1 d . . .
H37A H 0.6808 0.0506 0.4177 0.132 Uiso 1 1 calc R . .
H37B H 0.6405 0.1396 0.3863 0.132 Uiso 1 1 calc R . .
H37C H 0.5800 0.1128 0.4620 0.132 Uiso 1 1 calc R . .
C41 C 0.74815(17) 0.84589(10) 0.48113(9) 0.0386(3) Uani 1 1 d . . .
C42 C 0.6339(2) 0.82774(16) 0.41094(12) 0.0588(5) Uani 1 1 d . . .
H42 H 0.5480 0.7996 0.4158 0.071 Uiso 1 1 calc R . .
C43 C 0.6450(2) 0.85082(16) 0.33344(12) 0.0618(5) Uani 1 1 d . . .
H43 H 0.5668 0.8383 0.2870 0.074 Uiso 1 1 calc R . .
C44 C 0.7713(2) 0.89213(12) 0.32511(10) 0.0473(4) Uani 1 1 d . A .
C45 C 0.8873(2) 0.90785(13) 0.39297(11) 0.0505(4) Uani 1 1 d . . .
H45 H 0.9740 0.9337 0.3872 0.061 Uiso 1 1 calc R . .
C46 C 0.87457(18) 0.88485(12) 0.47058(10) 0.0459(4) Uani 1 1 d . . .
H46 H 0.9535 0.8961 0.5164 0.055 Uiso 1 1 calc R . .
C47 C 0.8648(6) 0.9820(4) 0.2411(3) 0.0616(15) Uiso 0.492(10) 1 d P A 1
H47A H 0.8694 1.0344 0.2876 0.092 Uiso 0.492(10) 1 calc PR A 1
H47B H 0.8357 0.9991 0.1866 0.092 Uiso 0.492(10) 1 calc PR A 1
H47C H 0.9567 0.9606 0.2448 0.092 Uiso 0.492(10) 1 calc PR A 1
C47A C 0.9161(6) 0.9500(4) 0.2375(3) 0.0619(14) Uiso 0.508(10) 1 d P A 2
H47D H 0.9077 0.9674 0.1829 0.093 Uiso 0.508(10) 1 calc PR A 2
H47E H 0.9778 0.9025 0.2399 0.093 Uiso 0.508(10) 1 calc PR A 2
H47F H 0.9550 1.0023 0.2837 0.093 Uiso 0.508(10) 1 calc PR A 2
O40 O 0.77002(18) 0.91478(11) 0.24706(8) 0.0718(4) Uani 1 1 d . . .
N5 N 0.93648(14) 0.78562(10) 0.78283(9) 0.0429(3) Uani 1 1 d . . .
O1 O 1.0199(2) 0.85223(14) 0.8204(2) 0.0645(9) Uani 0.763(9) 1 d P B 1
O1A O 1.0116(9) 0.8214(11) 0.7443(16) 0.125(9) Uani 0.237(9) 1 d P B 2
N6 N 0.51953(15) 0.74032(10) 0.74235(9) 0.0447(3) Uani 1 1 d . . .
N7 N 0.29219(17) 0.68922(13) 0.69807(12) 0.0639(5) Uani 1 1 d . . .
C1 C 0.42493(19) 0.67964(13) 0.68726(12) 0.0515(4) Uani 1 1 d . B .
H1A H 0.4469 0.6343 0.6448 0.062 Uiso 1 1 calc R . .
C2 C 0.3037(12) 0.7509(13) 0.7753(8) 0.074(3) Uani 0.58(4) 1 d P B 1
H2 H 0.2309 0.7671 0.8033 0.089 Uiso 0.58(4) 1 calc PR B 1
C3 C 0.4434(14) 0.7835(13) 0.8021(8) 0.081(3) Uani 0.58(4) 1 d P B 1
H3 H 0.4830 0.8277 0.8523 0.097 Uiso 0.58(4) 1 calc PR B 1
C2A C 0.3055(18) 0.7731(12) 0.7507(17) 0.076(4) Uani 0.42(4) 1 d P B 2
H2A H 0.2317 0.8048 0.7659 0.091 Uiso 0.42(4) 1 calc PR B 2
C3A C 0.4403(19) 0.8015(10) 0.7762(16) 0.073(4) Uani 0.42(4) 1 d P B 2
H3A H 0.4771 0.8576 0.8136 0.088 Uiso 0.42(4) 1 calc PR B 2
C4 C 0.1592(3) 0.6352(2) 0.6474(2) 0.1096(12) Uani 1 1 d . B .
H4A H 0.1593 0.6254 0.5868 0.164 Uiso 1 1 calc R . .
H4B H 0.0804 0.6678 0.6589 0.164 Uiso 1 1 calc R . .
H4C H 0.1508 0.5771 0.6633 0.164 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 89.84(6) . . ?
N5 Fe1 N1 88.51(6) . . ?
N2 Fe1 N1 90.59(5) . . ?
N5 Fe1 N4 93.69(6) . . ?
N2 Fe1 N4 176.45(5) . . ?
N1 Fe1 N4 89.72(5) . . ?
N5 Fe1 N3 95.97(6) . . ?
N2 Fe1 N3 90.04(5) . . ?
N1 Fe1 N3 175.48(5) . . ?
N4 Fe1 N3 89.38(5) . . ?
N5 Fe1 N6 173.39(6) . . ?
N2 Fe1 N6 84.60(5) . . ?
N1 Fe1 N6 87.98(5) . . ?
N4 Fe1 N6 91.89(5) . . ?
N3 Fe1 N6 87.63(5) . . ?
C(A2 N1 C(A1 106.03(12) . . ?
C(A2 N1 Fe1 126.50(9) . . ?
C(A1 N1 Fe1 127.18(10) . . ?
C(A3 N2 C(A4 106.10(11) . . ?
C(A3 N2 Fe1 126.63(9) . . ?
C(A4 N2 Fe1 127.18(9) . . ?
C(A6 N3 C(A5 105.72(11) . . ?
C(A6 N3 Fe1 127.44(9) . . ?
C(A5 N3 Fe1 126.82(9) . . ?
C(A7 N4 C(A8 105.73(11) . . ?
C(A7 N4 Fe1 126.84(9) . . ?
C(A8 N4 Fe1 126.47(10) . . ?
C(A3 C(M1 C(A2 123.75(14) . . ?
C(A3 C(M1 C11 117.64(13) . . ?
C(A2 C(M1 C11 118.61(13) . . ?
C(A4 C(M2 C(A5 123.89(13) . . ?
C(A4 C(M2 C21 117.97(12) . . ?
C(A5 C(M2 C21 118.15(13) . . ?
C(A6 C(M3 C(A7 123.54(13) . . ?
C(A6 C(M3 C31 118.74(13) . . ?
C(A7 C(M3 C31 117.70(13) . . ?
C(A1 C(M4 C(A8 123.47(13) . . ?
C(A1 C(M4 C41 119.17(13) . . ?
C(A8 C(M4 C41 117.30(13) . . ?
N1 C(A1 C(M4 126.13(13) . . ?
N1 C(A1 C(B1 110.01(13) . . ?
C(M4 C(A1 C(B1 123.82(14) . . ?
N1 C(A2 C(M1 126.01(13) . . ?
N1 C(A2 C(B2 109.79(13) . . ?
C(M1 C(A2 C(B2 124.19(14) . . ?
N2 C(A3 C(M1 126.29(13) . . ?
N2 C(A3 C(B3 109.89(13) . . ?
C(M1 C(A3 C(B3 123.65(14) . . ?
N2 C(A4 C(M2 126.15(13) . . ?
N2 C(A4 C(B4 109.90(13) . . ?
C(M2 C(A4 C(B4 123.95(13) . . ?
N3 C(A5 C(M2 125.81(13) . . ?
N3 C(A5 C(B5 110.23(12) . . ?
C(M2 C(A5 C(B5 123.95(13) . . ?
N3 C(A6 C(M3 125.72(13) . . ?
N3 C(A6 C(B6 110.12(12) . . ?
C(M3 C(A6 C(B6 124.15(14) . . ?
N4 C(A7 C(M3 126.54(13) . . ?
N4 C(A7 C(B7 109.96(13) . . ?
C(M3 C(A7 C(B7 123.44(14) . . ?
N4 C(A8 C(M4 126.27(13) . . ?
N4 C(A8 C(B8 110.16(13) . . ?
C(M4 C(A8 C(B8 123.56(13) . . ?
C(B2 C(B1 C(A1 106.95(14) . . ?
C(B2 C(B1 H(B1 126.5 . . ?
C(A1 C(B1 H(B1 126.5 . . ?
C(B1 C(B2 C(A2 107.18(14) . . ?
C(B1 C(B2 H(B2 126.4 . . ?
C(A2 C(B2 H(B2 126.4 . . ?
C(B4 C(B3 C(A3 107.09(13) . . ?
C(B4 C(B3 H(B3 126.5 . . ?
C(A3 C(B3 H(B3 126.5 . . ?
C(B3 C(B4 C(A4 107.00(13) . . ?
C(B3 C(B4 H(B4 126.5 . . ?
C(A4 C(B4 H(B4 126.5 . . ?
C(B6 C(B5 C(A5 106.72(13) . . ?
C(B6 C(B5 H(B5 126.6 . . ?
C(A5 C(B5 H(B5 126.6 . . ?
C(B5 C(B6 C(A6 107.20(13) . . ?
C(B5 C(B6 H(B6 126.4 . . ?
C(A6 C(B6 H(B6 126.4 . . ?
C(B8 C(B7 C(A7 107.26(14) . . ?
C(B8 C(B7 H(B7 126.4 . . ?
C(A7 C(B7 H(B7 126.4 . . ?
C(B7 C(B8 C(A8 106.89(13) . . ?
C(B7 C(B8 H(B8 126.6 . . ?
C(A8 C(B8 H(B8 126.6 . . ?
C16 C11 C12 118.03(15) . . ?
C16 C11 C(M1 120.83(14) . . ?
C12 C11 C(M1 121.14(15) . . ?
C13 C12 C11 120.92(18) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 120.33(18) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 O10 124.67(17) . . ?
C15 C14 C13 119.43(16) . . ?
O10 C14 C13 115.89(17) . . ?
C14 C15 C16 119.60(16) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.68(15) . . ?
C11 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C14 O10 C17 117.56(17) . . ?
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 118.15(13) . . ?
C26 C21 C(M2 120.45(13) . . ?
C22 C21 C(M2 121.38(14) . . ?
C23 C22 C21 120.85(15) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.13(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O20 C24 C25 124.13(15) . . ?
O20 C24 C23 115.92(15) . . ?
C25 C24 C23 119.95(14) . . ?
C24 C25 C26 119.35(15) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 121.57(14) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
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 . . ?
C24 O20 C27 116.41(16) . . ?
C36 C31 C32 117.90(14) . . ?
C36 C31 C(M3 120.16(14) . . ?
C32 C31 C(M3 121.94(14) . . ?
C33 C32 C31 121.27(16) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.11(16) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
O30 C34 C35 124.46(16) . . ?
O30 C34 C33 116.03(16) . . ?
C35 C34 C33 119.51(15) . . ?
C34 C35 C36 119.60(15) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 121.61(15) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C34 O30 C37 118.11(16) . . ?
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 117.70(14) . . ?
C46 C41 C(M4 120.13(14) . . ?
C42 C41 C(M4 122.07(15) . . ?
C41 C42 C43 121.17(17) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 120.15(17) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
O40 C44 C45 124.76(17) . . ?
O40 C44 C43 115.65(17) . . ?
C45 C44 C43 119.60(15) . . ?
C44 C45 C46 119.67(16) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 121.66(16) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
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 . . ?
C47 O40 C44 120.3(2) . . ?
C44 O40 C47A 113.4(2) . . ?
O1 N5 O1A 59.8(10) . . ?
O1 N5 Fe1 135.88(15) . . ?
O1A N5 Fe1 130.7(7) . . ?
C1 N6 C3A 102.6(8) . . ?
C1 N6 C3 103.8(6) . . ?
C1 N6 Fe1 130.51(12) . . ?
C3A N6 Fe1 125.8(7) . . ?
C3 N6 Fe1 124.6(5) . . ?
C1 N7 C2A 103.2(7) . . ?
C1 N7 C2 106.8(5) . . ?
C1 N7 C4 128.38(19) . . ?
C2A N7 C4 126.4(8) . . ?
C2 N7 C4 124.1(5) . . ?
N6 C1 N7 112.97(16) . . ?
N6 C1 H1A 123.5 . . ?
N7 C1 H1A 123.5 . . ?
C3 C2 N7 105.6(9) . . ?
C3 C2 H2 127.2 . . ?
N7 C2 H2 127.2 . . ?
C2 C3 N6 109.7(9) . . ?
C2 C3 H3 125.1 . . ?
N6 C3 H3 125.1 . . ?
C3A C2A N7 107.6(13) . . ?
C3A C2A H2A 126.2 . . ?
N7 C2A H2A 126.2 . . ?
C2A C3A N6 111.8(13) . . ?
C2A C3A H3A 124.1 . . ?
N6 C3A H3A 124.1 . . ?
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 1.7438(14) . ?
Fe1 N2 1.9945(11) . ?
Fe1 N1 2.0043(12) . ?
Fe1 N4 2.0136(12) . ?
Fe1 N3 2.0191(12) . ?
Fe1 N6 2.2030(14) . ?
N1 C(A2 1.3713(18) . ?
N1 C(A1 1.3771(17) . ?
N2 C(A3 1.3702(18) . ?
N2 C(A4 1.3750(17) . ?
N3 C(A6 1.3738(18) . ?
N3 C(A5 1.3746(17) . ?
N4 C(A7 1.3710(18) . ?
N4 C(A8 1.3774(17) . ?
C(M1 C(A3 1.393(2) . ?
C(M1 C(A2 1.395(2) . ?
C(M1 C11 1.4937(19) . ?
C(M2 C(A4 1.393(2) . ?
C(M2 C(A5 1.393(2) . ?
C(M2 C21 1.4985(18) . ?
C(M3 C(A6 1.3946(19) . ?
C(M3 C(A7 1.395(2) . ?
C(M3 C31 1.4976(19) . ?
C(M4 C(A1 1.391(2) . ?
C(M4 C(A8 1.393(2) . ?
C(M4 C41 1.5031(19) . ?
C(A1 C(B1 1.435(2) . ?
C(A2 C(B2 1.440(2) . ?
C(A3 C(B3 1.441(2) . ?
C(A4 C(B4 1.439(2) . ?
C(A5 C(B5 1.441(2) . ?
C(A6 C(B6 1.438(2) . ?
C(A7 C(B7 1.4389(19) . ?
C(A8 C(B8 1.436(2) . ?
C(B1 C(B2 1.352(2) . ?
C(B1 H(B1 0.9300 . ?
C(B2 H(B2 0.9300 . ?
C(B3 C(B4 1.350(2) . ?
C(B3 H(B3 0.9300 . ?
C(B4 H(B4 0.9300 . ?
C(B5 C(B6 1.351(2) . ?
C(B5 H(B5 0.9300 . ?
C(B6 H(B6 0.9300 . ?
C(B7 C(B8 1.347(2) . ?
C(B7 H(B7 0.9300 . ?
C(B8 H(B8 0.9300 . ?
C11 C16 1.376(2) . ?
C11 C12 1.384(2) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(2) . ?
C14 O10 1.370(2) . ?
C15 C16 1.393(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O10 C17 1.407(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 C26 1.382(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(2) . ?
C23 H23 0.9300 . ?
C24 O20 1.3750(18) . ?
C24 C25 1.380(2) . ?
C25 C26 1.390(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O20 1.415(3) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C36 1.386(2) . ?
C31 C32 1.390(2) . ?
C32 C33 1.380(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.393(2) . ?
C33 H33 0.9300 . ?
C34 O30 1.363(2) . ?
C34 C35 1.381(2) . ?
C35 C36 1.392(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O30 C37 1.414(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 C46 1.375(2) . ?
C41 C42 1.383(2) . ?
C42 C43 1.387(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(3) . ?
C43 H43 0.9300 . ?
C44 O40 1.3695(18) . ?
C44 C45 1.372(3) . ?
C45 C46 1.393(2) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 O40 1.348(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47A O40 1.522(5) . ?
C47A H47D 0.9600 . ?
C47A H47E 0.9600 . ?
C47A H47F 0.9600 . ?
N5 O1 1.209(2) . ?
N5 O1A 1.211(11) . ?
N6 C1 1.299(2) . ?
N6 C3A 1.335(17) . ?
N6 C3 1.408(12) . ?
N7 C1 1.342(2) . ?
N7 C2A 1.347(18) . ?
N7 C2 1.371(12) . ?
N7 C4 1.464(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.357(17) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C2A C3A 1.30(2) . ?
C2A H2A 0.9300 . ?
C3A H3A 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
