#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:16:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179320 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321735.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_4321735
loop_
_publ_author_name
'Mary K. Ellison'
'Charles E. Schulz'
'W. Robert Scheidt'
_publ_section_title
;
 Syntheses, Characterization, and Structural Studies of Several
 (Nitro)(nitrosyl)iron(III) Porphyrinates: [Fe(Porph)(NO2)(NO)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              100
_journal_page_last               108
_journal_paper_doi               10.1021/ic981162n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C71 H72 Fe N10 O7'
_chemical_formula_weight         1233.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.063(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7764(10)
_cell_length_b                   27.192(2)
_cell_length_c                   19.1716(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      -20.5
_cell_volume                     6431.7(8)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEP-III (Burnett, Johnson, 1996)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measurement_device       'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34441
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        'no measurable crystal decay'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         11435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.099
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+6.6534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1154
_refine_ls_wR_factor_obs         0.1078
_reflns_number_observed          9532
_reflns_number_total             11435
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981162n_5.cif
_cod_data_source_block           sd:fepfno2no(4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+6.6534P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+6.6534P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6431.7(7)
_cod_database_code               4321735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.81165(2) 0.109615(10) 0.16102(2) 0.01525(9) Uani 1 d . .
N1 N 0.83871(14) 0.03857(6) 0.14773(10) 0.0154(4) Uani 1 d . .
N2 N 0.65671(14) 0.09371(6) 0.15530(10) 0.0153(4) Uani 1 d . .
N3 N 0.78756(14) 0.17977(6) 0.18365(11) 0.0163(4) Uani 1 d . .
N4 N 0.96941(14) 0.12398(6) 0.17833(11) 0.0168(4) Uani 1 d . .
N9 N 0.77785(15) 0.12427(7) 0.07337(12) 0.0197(4) Uani 1 d . .
N10 N 0.8387(2) 0.09586(7) 0.26662(11) 0.0221(4) Uani 1 d . .
O5 O 0.7427(2) 0.13884(9) 0.01611(12) 0.0489(6) Uani 1 d . .
O6 O 0.7782(2) 0.11297(7) 0.30050(11) 0.0398(5) Uani 1 d . .
O7 O 0.9148(2) 0.06929(7) 0.29562(11) 0.0402(5) Uani 1 d . .
C(m1) C 0.6569(2) 0.00394(7) 0.13741(13) 0.0173(5) Uani 1 d . .
C(m2) C 0.5891(2) 0.17779(7) 0.16294(12) 0.0154(4) Uani 1 d . .
C(m3) C 0.9734(2) 0.21204(7) 0.20970(13) 0.0189(5) Uani 1 d . .
C(m4) C 1.0318(2) 0.04293(7) 0.14850(13) 0.0163(5) Uani 1 d . .
C(a1) C 0.9345(2) 0.01831(7) 0.14191(13) 0.0171(5) Uani 1 d . .
C(b1) C 0.9217(2) -0.03374(8) 0.13080(14) 0.0209(5) Uani 1 d . .
H(b1) H 0.9757(2) -0.05615(8) 0.12482(14) 0.025 Uiso 1 calc R .
C(a2) C 0.7663(2) 0.00030(7) 0.13938(12) 0.0165(5) Uani 1 d . .
C(b2) C 0.8188(2) -0.04495(8) 0.13042(14) 0.0208(5) Uani 1 d . .
H(b2) H 0.7871(2) -0.07679(8) 0.12520(14) 0.025 Uiso 1 calc R .
C(a3) C 0.6073(2) 0.04827(7) 0.14559(13) 0.0165(5) Uani 1 d . .
C(b3) C 0.4947(2) 0.05354(8) 0.14338(13) 0.0199(5) Uani 1 d . .
H(b3) H 0.4432(2) 0.02773(8) 0.13862(13) 0.024 Uiso 1 calc R .
C(a4) C 0.5765(2) 0.12708(8) 0.15667(12) 0.0155(4) Uani 1 d . .
C(b4) C 0.4756(2) 0.10185(8) 0.14932(13) 0.0203(5) Uani 1 d . .
H(b4) H 0.4079(2) 0.11651(8) 0.14873(13) 0.024 Uiso 1 calc R .
C(a5) C 0.6883(2) 0.20160(7) 0.17657(13) 0.0165(5) Uani 1 d . .
C(b5) C 0.7025(2) 0.25350(8) 0.19004(14) 0.0207(5) Uani 1 d . .
H(b5) H 0.6465(2) 0.27693(8) 0.18762(14) 0.025 Uiso 1 calc R .
C(a6) C 0.8630(2) 0.21697(7) 0.20098(13) 0.0173(5) Uani 1 d . .
C(b6) C 0.8093(2) 0.26281(8) 0.20666(14) 0.0224(5) Uani 1 d . .
H(b6) H 0.8431(2) 0.29379(8) 0.21971(14) 0.027 Uiso 1 calc R .
C(a7) C 1.0217(2) 0.16808(7) 0.19812(13) 0.0183(5) Uani 1 d . .
C(b7) C 1.1349(2) 0.16292(8) 0.20114(14) 0.0239(5) Uani 1 d . .
H(b7) H 1.1887(2) 0.18778(8) 0.21399(14) 0.029 Uiso 1 calc R .
C(a8) C 1.0473(2) 0.09183(8) 0.16803(13) 0.0177(5) Uani 1 d . .
C(b8) C 1.1502(2) 0.11639(8) 0.18238(15) 0.0238(5) Uani 1 d . .
H(b8) H 1.2169(2) 0.10233(8) 0.17919(15) 0.029 Uiso 1 calc R .
O1 O 0.6541(2) -0.11846(6) 0.31727(12) 0.0463(6) Uani 1 d . .
O2 O 0.35891(15) 0.20621(7) 0.33344(11) 0.0374(5) Uani 1 d . .
O3 O 0.9808(2) 0.23739(7) 0.37591(12) 0.0422(5) Uani 1 d . .
O4 O 1.3184(2) -0.05421(7) 0.32408(11) 0.0394(5) Uani 1 d . .
N5 N 0.6029(2) -0.05064(7) 0.24916(11) 0.0236(5) Uani 1 d . .
H5 H 0.6042(23) -0.0199(11) 0.2510(16) 0.036(8) Uiso 1 d . .
N6 N 0.4959(2) 0.20210(7) 0.27878(11) 0.0217(4) Uani 1 d . .
H6 H 0.5578(24) 0.1927(10) 0.2832(16) 0.034(8) Uiso 1 d . .
N7 N 1.1374(2) 0.22427(7) 0.34635(12) 0.0256(5) Uani 1 d . .
H7 H 1.1965(24) 0.2116(10) 0.3562(16) 0.031(8) Uiso 1 d . .
N8 N 1.1679(2) -0.01822(8) 0.25414(12) 0.0272(5) Uani 1 d . .
H8 H 1.1107(23) -0.0085(10) 0.2542(15) 0.027(8) Uiso 1 d . .
C1 C 0.5932(2) -0.04268(7) 0.12292(13) 0.0171(5) Uani 1 d . .
C2 C 0.5754(2) -0.07123(7) 0.17954(13) 0.0181(5) Uani 1 d . .
C3 C 0.5300(2) -0.11798(8) 0.16586(14) 0.0215(5) Uani 1 d . .
H3 H 0.5191(2) -0.13750(8) 0.20449(14) 0.026 Uiso 1 calc R .
C4 C 0.5007(2) -0.13589(8) 0.09600(14) 0.0223(5) Uani 1 d . .
H4 H 0.4710(2) -0.16800(8) 0.08687(14) 0.027 Uiso 1 calc R .
C5 C 0.5144(2) -0.10726(8) 0.03914(14) 0.0232(5) Uani 1 d . .
H5A H 0.4921(2) -0.11930(8) -0.00898(14) 0.028 Uiso 1 calc R .
C6 C 0.5607(2) -0.06107(8) 0.05289(14) 0.0207(5) Uani 1 d . .
H6A H 0.5704(2) -0.04162(8) 0.01389(14) 0.025 Uiso 1 calc R .
C7 C 0.6409(2) -0.07432(9) 0.31306(15) 0.0279(6) Uani 1 d . .
C8 C 0.6692(3) -0.04155(10) 0.3801(2) 0.0362(7) Uani 1 d . .
C9 C 0.6209(3) -0.06554(12) 0.4366(2) 0.0498(8) Uani 1 d . .
H9A H 0.6447(15) -0.0476(5) 0.4824(4) 0.075 Uiso 1 calc R .
H9B H 0.6454(15) -0.0998(3) 0.4439(9) 0.075 Uiso 1 calc R .
H9C H 0.5416(3) -0.0647(8) 0.4200(6) 0.075 Uiso 1 calc R .
C10 C 0.7925(3) -0.04053(13) 0.4056(2) 0.0539(9) Uani 1 d . .
H10A H 0.8217(3) -0.0245(8) 0.3689(6) 0.081 Uiso 1 calc R .
H10B H 0.8201(3) -0.07426(14) 0.4132(13) 0.081 Uiso 1 calc R .
H10C H 0.8149(3) -0.0222(8) 0.4511(7) 0.081 Uiso 1 calc R .
C11 C 0.6251(4) 0.01094(11) 0.3665(2) 0.0642(11) Uani 1 d . .
H11A H 0.6596(16) 0.0276(3) 0.3329(12) 0.096 Uiso 1 calc R .
H11B H 0.6409(20) 0.0290(3) 0.4123(3) 0.096 Uiso 1 calc R .
H11C H 0.5465(5) 0.00984(12) 0.3455(14) 0.096 Uiso 1 calc R .
C12 C 0.4898(2) 0.20893(7) 0.15258(13) 0.0171(5) Uani 1 d . .
C13 C 0.4448(2) 0.22071(7) 0.20964(13) 0.0179(5) Uani 1 d . .
C14 C 0.3541(2) 0.25121(8) 0.19718(14) 0.0223(5) Uani 1 d . .
H14 H 0.3241(2) 0.25989(8) 0.23591(14) 0.027 Uiso 1 calc R .
C15 C 0.3080(2) 0.26879(8) 0.12852(15) 0.0260(6) Uani 1 d . .
H15 H 0.2458(2) 0.28928(8) 0.12040(15) 0.031 Uiso 1 calc R .
C16 C 0.3506(2) 0.25717(9) 0.0716(2) 0.0276(6) Uani 1 d . .
H16 H 0.3179(2) 0.26929(9) 0.0245(2) 0.033 Uiso 1 calc R .
C17 C 0.4420(2) 0.22746(8) 0.08407(14) 0.0235(5) Uani 1 d . .
H17 H 0.4724(2) 0.21965(8) 0.04517(14) 0.028 Uiso 1 calc R .
C18 C 0.4529(2) 0.19594(8) 0.33608(14) 0.0232(5) Uani 1 d . .
C19 C 0.5276(2) 0.17342(9) 0.40434(15) 0.0281(6) Uani 1 d . .
C20 C 0.5166(3) 0.20369(15) 0.4683(2) 0.0642(11) Uani 1 d . .
H20A H 0.4403(5) 0.2047(8) 0.4692(9) 0.096 Uiso 1 calc R .
H20B H 0.5424(21) 0.2372(3) 0.4640(8) 0.096 Uiso 1 calc R .
H20C H 0.5599(18) 0.1887(6) 0.5130(2) 0.096 Uiso 1 calc R .
C21 C 0.6463(2) 0.17158(14) 0.4039(2) 0.0491(8) Uani 1 d . .
H21A H 0.6701(6) 0.2044(2) 0.3938(13) 0.074 Uiso 1 calc R .
H21B H 0.6554(4) 0.1486(7) 0.3666(9) 0.074 Uiso 1 calc R .
H21C H 0.6899(3) 0.1605(8) 0.4512(4) 0.074 Uiso 1 calc R .
C22 C 0.4860(3) 0.12176(12) 0.4094(2) 0.0639(11) Uani 1 d . .
H22A H 0.4105(8) 0.12318(13) 0.4121(16) 0.096 Uiso 1 calc R .
H22B H 0.5304(15) 0.1057(4) 0.4528(8) 0.096 Uiso 1 calc R .
H22C H 0.4902(21) 0.1030(3) 0.3666(7) 0.096 Uiso 1 calc R .
C23 C 1.0434(2) 0.25678(8) 0.22774(14) 0.0196(5) Uani 1 d . .
C24 C 1.1218(2) 0.26142(8) 0.29300(14) 0.0219(5) Uani 1 d . .
C25 C 1.1899(2) 0.30231(8) 0.3056(2) 0.0270(6) Uani 1 d . .
H25 H 1.2435(2) 0.30533(8) 0.3502(2) 0.032 Uiso 1 calc R .
C26 C 1.1801(2) 0.33838(8) 0.2538(2) 0.0286(6) Uani 1 d . .
H26 H 1.2284(2) 0.36562(8) 0.2623(2) 0.034 Uiso 1 calc R .
C27 C 1.1007(2) 0.33504(8) 0.1899(2) 0.0267(6) Uani 1 d . .
H27 H 1.0925(2) 0.36042(8) 0.1548(2) 0.032 Uiso 1 calc R .
C28 C 1.0326(2) 0.29439(8) 0.17697(15) 0.0230(5) Uani 1 d . .
H28 H 0.9779(2) 0.29217(8) 0.13279(15) 0.028 Uiso 1 calc R .
C29 C 1.0651(2) 0.21440(8) 0.38503(15) 0.0266(6) Uani 1 d . .
C30 C 1.0981(2) 0.17366(9) 0.4417(2) 0.0321(6) Uani 1 d . .
C31 C 1.1468(3) 0.12974(10) 0.4116(2) 0.0401(7) Uani 1 d . .
H31A H 1.0953(7) 0.1179(5) 0.3676(6) 0.060 Uiso 1 calc R .
H31B H 1.1623(16) 0.1033(3) 0.4477(5) 0.060 Uiso 1 calc R .
H31C H 1.2142(9) 0.1398(2) 0.4003(11) 0.060 Uiso 1 calc R .
C32 C 0.9976(3) 0.15642(12) 0.4641(2) 0.0487(8) Uani 1 d . .
H32A H 0.9446(8) 0.1430(8) 0.4219(3) 0.073 Uiso 1 calc R .
H32B H 0.9655(11) 0.1843(2) 0.4835(12) 0.073 Uiso 1 calc R .
H32C H 1.0183(4) 0.1309(6) 0.5012(9) 0.073 Uiso 1 calc R .
C33 C 1.1805(3) 0.19533(12) 0.5069(2) 0.0545(9) Uani 1 d . .
H33A H 1.1488(8) 0.2239(6) 0.5250(8) 0.082 Uiso 1 calc R .
H33B H 1.2454(8) 0.2056(8) 0.4925(4) 0.082 Uiso 1 calc R .
H33C H 1.2004(15) 0.1704(3) 0.5450(5) 0.082 Uiso 1 calc R .
C34 C 1.1243(2) 0.01468(7) 0.13352(13) 0.0175(5) Uani 1 d . .
C35 C 1.1930(2) -0.01407(8) 0.18707(13) 0.0198(5) Uani 1 d . .
C36 C 1.2791(2) -0.03939(8) 0.17097(14) 0.0228(5) Uani 1 d . .
H36 H 1.3286(2) -0.05743(8) 0.20759(14) 0.027 Uiso 1 calc R .
C37 C 1.2919(2) -0.03807(8) 0.10158(14) 0.0225(5) Uani 1 d . .
H37 H 1.3487(2) -0.05644(8) 0.09042(14) 0.027 Uiso 1 calc R .
C38 C 1.2237(2) -0.01053(8) 0.04830(15) 0.0250(5) Uani 1 d . .
H38 H 1.2332(2) -0.00989(8) 0.00079(15) 0.030 Uiso 1 calc R .
C39 C 1.1407(2) 0.01627(8) 0.06490(14) 0.0228(5) Uani 1 d . .
H39 H 1.0946(2) 0.03595(8) 0.02870(14) 0.027 Uiso 1 calc R .
C40 C 1.2242(2) -0.04195(8) 0.31506(15) 0.0282(6) Uani 1 d . .
C41 C 1.1580(2) -0.05379(9) 0.36904(15) 0.0330(6) Uani 1 d . .
C42 C 1.1012(3) -0.00831(12) 0.3877(2) 0.0518(9) Uani 1 d . .
H42A H 1.0472(14) 0.0031(5) 0.3445(4) 0.078 Uiso 1 calc R .
H42B H 1.1546(4) 0.0177(3) 0.4051(12) 0.078 Uiso 1 calc R .
H42C H 1.0651(17) -0.0165(2) 0.4255(9) 0.078 Uiso 1 calc R .
C43 C 1.2343(3) -0.07467(13) 0.4371(2) 0.0543(9) Uani 1 d . .
H43A H 1.2694(15) -0.1043(5) 0.4249(3) 0.081 Uiso 1 calc R .
H43B H 1.1930(4) -0.0830(8) 0.4720(5) 0.081 Uiso 1 calc R .
H43C H 1.2896(12) -0.0501(4) 0.4582(7) 0.081 Uiso 1 calc R .
C44 C 1.0739(3) -0.09318(13) 0.3356(2) 0.0562(9) Uani 1 d . .
H44A H 1.0235(13) -0.0800(3) 0.2921(8) 0.084 Uiso 1 calc R .
H44B H 1.0335(14) -0.1026(7) 0.3706(5) 0.084 Uiso 1 calc R .
H44C H 1.1108(3) -0.1221(4) 0.3229(13) 0.084 Uiso 1 calc R .
C45 C -0.0377(4) 0.1457(2) 0.9750(3) 0.0655(14) Uani 0.80 d P 1
H45A H -0.0948(15) 0.1257(11) 0.9437(7) 0.098 Uiso 0.80 calc PR 1
H45B H -0.0692(20) 0.1762(2) 0.9878(17) 0.098 Uiso 0.80 calc PR 1
H45C H -0.0042(7) 0.1273(11) 1.0191(10) 0.098 Uiso 0.80 calc PR 1
C46 C 0.0459(3) 0.15780(13) 0.9362(2) 0.0439(10) Uani 0.80 d P 1
C47 C 0.0131(5) 0.1650(2) 0.8615(3) 0.044(2) Uani 0.80 d P 1
H47 H -0.0611(5) 0.1619(2) 0.8363(3) 0.053 Uiso 0.80 calc PR 1
C48 C 0.0888(4) 0.17655(13) 0.8248(2) 0.0472(10) Uani 0.80 d P 1
H48 H 0.0658(4) 0.18119(13) 0.7740(2) 0.057 Uiso 0.80 calc PR 1
C49 C 0.1985(4) 0.18168(13) 0.8599(3) 0.0524(12) Uani 0.80 d P 1
H49 H 0.2496(4) 0.18979(13) 0.8336(3) 0.063 Uiso 0.80 calc PR 1
C50 C 0.2306(3) 0.17491(14) 0.9319(3) 0.0566(13) Uani 0.80 d P 1
H50 H 0.3049(3) 0.17833(14) 0.9569(3) 0.068 Uiso 0.80 calc PR 1
C51 C 0.1533(3) 0.16268(11) 0.9701(2) 0.0408(9) Uani 0.80 d P 1
H51 H 0.1768(3) 0.15773(11) 1.0208(2) 0.049 Uiso 0.80 calc PR 1
C55 C 0.1357(3) 0.15654(11) 1.0043(2) 0.059(6) Uiso 0.20 d PR 2
H55 H 0.1836(3) 0.15523(11) 1.0514(2) 0.070 Uiso 0.20 calc PR 2
C56 C 0.0264(3) 0.14697(11) 0.9962(2) 0.043(4) Uiso 0.20 d PR 2
H56 H -0.0011(3) 0.13987(11) 1.0366(2) 0.052 Uiso 0.20 calc PR 2
C57 C -0.0410(3) 0.14819(11) 0.9268(2) 0.029(3) Uiso 0.20 d PR 2
H57 H -0.1159(3) 0.14112(11) 0.9193(2) 0.034 Uiso 0.20 calc PR 2
C58 C -0.0011(3) 0.15954(11) 0.8681(2) 0.077(15) Uiso 0.20 d PR 2
H58 H -0.0495(3) 0.16055(11) 0.8212(2) 0.093 Uiso 0.20 calc PR 2
C53 C 0.1078(3) 0.16946(11) 0.8764(2) 0.054(4) Uiso 0.20 d PR 2
C54 C 0.1786(3) 0.16817(11) 0.9454(2) 0.078(11) Uiso 0.20 d PR 2
H54 H 0.2536(3) 0.17493(11) 0.9526(2) 0.094 Uiso 0.20 calc PR 2
C52 C 0.1437(3) 0.17685(11) 0.8037(2) 0.217(28) Uiso 0.20 d PR 2
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
N9 Fe1 N1 96.36(8) . . ?
N9 Fe1 N4 96.11(8) . . ?
N1 Fe1 N4 90.56(7) . . ?
N9 Fe1 N3 88.66(8) . . ?
N1 Fe1 N3 174.98(8) . . ?
N4 Fe1 N3 89.02(7) . . ?
N9 Fe1 N10 174.19(8) . . ?
N1 Fe1 N10 87.59(8) . . ?
N4 Fe1 N10 88.09(8) . . ?
N3 Fe1 N10 87.40(8) . . ?
N9 Fe1 N2 90.17(8) . . ?
N1 Fe1 N2 89.17(7) . . ?
N4 Fe1 N2 173.70(8) . . ?
N3 Fe1 N2 90.70(7) . . ?
N10 Fe1 N2 85.61(8) . . ?
C(a1) N1 C(a2) 105.9(2) . . ?
C(a1) N1 Fe1 126.02(14) . . ?
C(a2) N1 Fe1 128.01(14) . . ?
C(a4) N2 C(a3) 106.1(2) . . ?
C(a4) N2 Fe1 126.05(14) . . ?
C(a3) N2 Fe1 127.80(14) . . ?
C(a5) N3 C(a6) 106.1(2) . . ?
C(a5) N3 Fe1 125.52(14) . . ?
C(a6) N3 Fe1 128.02(14) . . ?
C(a7) N4 C(a8) 106.0(2) . . ?
C(a7) N4 Fe1 127.83(14) . . ?
C(a8) N4 Fe1 126.08(14) . . ?
O5 N9 Fe1 169.3(2) . . ?
O7 N10 O6 121.4(2) . . ?
O7 N10 Fe1 118.6(2) . . ?
O6 N10 Fe1 120.0(2) . . ?
C(a3) C(m1) C(a2) 122.9(2) . . ?
C(a3) C(m1) C1 121.0(2) . . ?
C(a2) C(m1) C1 116.1(2) . . ?
C(a5) C(m2) C(a4) 124.0(2) . . ?
C(a5) C(m2) C12 117.6(2) . . ?
C(a4) C(m2) C12 118.4(2) . . ?
C(a6) C(m3) C(a7) 123.1(2) . . ?
C(a6) C(m3) C23 118.6(2) . . ?
C(a7) C(m3) C23 118.2(2) . . ?
C(a8) C(m4) C(a1) 123.4(2) . . ?
C(a8) C(m4) C34 118.7(2) . . ?
C(a1) C(m4) C34 117.9(2) . . ?
N1 C(a1) C(m4) 126.5(2) . . ?
N1 C(a1) C(b1) 109.8(2) . . ?
C(m4) C(a1) C(b1) 123.6(2) . . ?
C(b2) C(b1) C(a1) 107.3(2) . . ?
N1 C(a2) C(m1) 126.2(2) . . ?
N1 C(a2) C(b2) 110.0(2) . . ?
C(m1) C(a2) C(b2) 123.8(2) . . ?
C(b1) C(b2) C(a2) 106.9(2) . . ?
N2 C(a3) C(m1) 125.9(2) . . ?
N2 C(a3) C(b3) 109.6(2) . . ?
C(m1) C(a3) C(b3) 124.5(2) . . ?
C(b4) C(b3) C(a3) 107.3(2) . . ?
N2 C(a4) C(m2) 125.9(2) . . ?
N2 C(a4) C(b4) 109.8(2) . . ?
C(m2) C(a4) C(b4) 124.3(2) . . ?
C(b3) C(b4) C(a4) 107.3(2) . . ?
N3 C(a5) C(m2) 126.3(2) . . ?
N3 C(a5) C(b5) 109.6(2) . . ?
C(m2) C(a5) C(b5) 124.0(2) . . ?
C(b6) C(b5) C(a5) 107.5(2) . . ?
N3 C(a6) C(m3) 125.9(2) . . ?
N3 C(a6) C(b6) 109.7(2) . . ?
C(m3) C(a6) C(b6) 124.4(2) . . ?
C(b5) C(b6) C(a6) 107.1(2) . . ?
N4 C(a7) C(m3) 126.1(2) . . ?
N4 C(a7) C(b7) 109.7(2) . . ?
C(m3) C(a7) C(b7) 124.1(2) . . ?
C(b8) C(b7) C(a7) 107.2(2) . . ?
N4 C(a8) C(m4) 126.3(2) . . ?
N4 C(a8) C(b8) 109.7(2) . . ?
C(m4) C(a8) C(b8) 124.0(2) . . ?
C(b7) C(b8) C(a8) 107.4(2) . . ?
C7 N5 C2 127.7(2) . . ?
C18 N6 C13 128.1(2) . . ?
C29 N7 C24 123.4(2) . . ?
C40 N8 C35 128.7(2) . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 C(m1) 119.8(2) . . ?
C2 C1 C(m1) 121.1(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 N5 122.1(2) . . ?
C1 C2 N5 117.7(2) . . ?
C4 C3 C2 119.9(2) . . ?
C3 C4 C5 120.4(2) . . ?
C6 C5 C4 119.6(2) . . ?
C5 C6 C1 121.0(2) . . ?
O1 C7 N5 122.8(2) . . ?
O1 C7 C8 121.5(2) . . ?
N5 C7 C8 115.7(2) . . ?
C10 C8 C9 110.8(3) . . ?
C10 C8 C7 106.2(2) . . ?
C9 C8 C7 107.3(2) . . ?
C10 C8 C11 110.0(3) . . ?
C9 C8 C11 108.7(3) . . ?
C7 C8 C11 113.8(2) . . ?
C17 C12 C13 119.1(2) . . ?
C17 C12 C(m2) 118.7(2) . . ?
C13 C12 C(m2) 122.2(2) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 N6 122.4(2) . . ?
C12 C13 N6 118.0(2) . . ?
C15 C14 C13 119.9(2) . . ?
C16 C15 C14 121.2(2) . . ?
C15 C16 C17 119.0(2) . . ?
C16 C17 C12 121.1(2) . . ?
O2 C18 N6 122.5(2) . . ?
O2 C18 C19 120.9(2) . . ?
N6 C18 C19 116.5(2) . . ?
C20 C19 C22 110.2(3) . . ?
C20 C19 C21 109.0(3) . . ?
C22 C19 C21 109.7(3) . . ?
C20 C19 C18 107.8(2) . . ?
C22 C19 C18 105.9(2) . . ?
C21 C19 C18 114.2(2) . . ?
C24 C23 C28 118.6(2) . . ?
C24 C23 C(m3) 122.0(2) . . ?
C28 C23 C(m3) 119.4(2) . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 N7 121.3(2) . . ?
C25 C24 N7 118.7(2) . . ?
C26 C25 C24 120.5(2) . . ?
C27 C26 C25 120.1(2) . . ?
C26 C27 C28 119.6(2) . . ?
C27 C28 C23 121.1(2) . . ?
O3 C29 N7 121.6(2) . . ?
O3 C29 C30 122.9(2) . . ?
N7 C29 C30 115.5(2) . . ?
C33 C30 C31 110.4(3) . . ?
C33 C30 C32 109.9(3) . . ?
C31 C30 C32 108.7(2) . . ?
C33 C30 C29 107.8(2) . . ?
C31 C30 C29 111.2(2) . . ?
C32 C30 C29 108.9(2) . . ?
C39 C34 C35 119.5(2) . . ?
C39 C34 C(m4) 119.2(2) . . ?
C35 C34 C(m4) 121.3(2) . . ?
C36 C35 C34 119.4(2) . . ?
C36 C35 N8 122.7(2) . . ?
C34 C35 N8 117.8(2) . . ?
C37 C36 C35 119.8(2) . . ?
C38 C37 C36 121.1(2) . . ?
C37 C38 C39 119.2(2) . . ?
C34 C39 C38 120.9(2) . . ?
O4 C40 N8 122.2(3) . . ?
O4 C40 C41 123.1(2) . . ?
N8 C40 C41 114.7(2) . . ?
C43 C41 C42 109.9(3) . . ?
C43 C41 C40 108.4(2) . . ?
C42 C41 C40 111.6(2) . . ?
C43 C41 C44 108.7(3) . . ?
C42 C41 C44 109.9(3) . . ?
C40 C41 C44 108.3(2) . . ?
C51 C46 C47 118.1(5) . . ?
C51 C46 C45 123.3(5) . . ?
C47 C46 C45 118.7(5) . . ?
C48 C47 C46 119.6(5) . . ?
C47 C48 C49 121.9(4) . . ?
C50 C49 C48 118.8(4) . . ?
C49 C50 C51 119.7(4) . . ?
C46 C51 C50 121.9(4) . . ?
C56 C55 C54 122.6 . . ?
C57 C56 C55 117.4 . . ?
C56 C57 C58 121.2 . . ?
C57 C58 C53 121.3 . . ?
C58 C53 C54 119.2 . . ?
C58 C53 C52 115.7 . . ?
C54 C53 C52 124.8 . . ?
C53 C54 C55 118.3 . . ?
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 N9 1.671(2) . ?
Fe1 N1 1.991(2) . ?
Fe1 N4 1.994(2) . ?
Fe1 N3 1.998(2) . ?
Fe1 N10 1.998(2) . ?
Fe1 N2 2.001(2) . ?
N1 C(a1) 1.372(3) . ?
N1 C(a2) 1.374(3) . ?
N2 C(a4) 1.374(3) . ?
N2 C(a3) 1.378(3) . ?
N3 C(a5) 1.375(3) . ?
N3 C(a6) 1.377(3) . ?
N4 C(a7) 1.377(3) . ?
N4 C(a8) 1.377(3) . ?
N9 O5 1.144(3) . ?
N10 O7 1.222(3) . ?
N10 O6 1.224(3) . ?
C(m1) C(a3) 1.390(3) . ?
C(m1) C(a2) 1.391(3) . ?
C(m1) C1 1.493(3) . ?
C(m2) C(a5) 1.386(3) . ?
C(m2) C(a4) 1.390(3) . ?
C(m2) C12 1.495(3) . ?
C(m3) C(a6) 1.383(3) . ?
C(m3) C(a7) 1.389(3) . ?
C(m3) C23 1.496(3) . ?
C(m4) C(a8) 1.382(3) . ?
C(m4) C(a1) 1.389(3) . ?
C(m4) C34 1.499(3) . ?
C(a1) C(b1) 1.434(3) . ?
C(b1) C(b2) 1.348(3) . ?
C(a2) C(b2) 1.433(3) . ?
C(a3) C(b3) 1.436(3) . ?
C(b3) C(b4) 1.346(3) . ?
C(a4) C(b4) 1.434(3) . ?
C(a5) C(b5) 1.438(3) . ?
C(b5) C(b6) 1.343(3) . ?
C(a6) C(b6) 1.441(3) . ?
C(a7) C(b7) 1.439(3) . ?
C(b7) C(b8) 1.344(3) . ?
C(a8) C(b8) 1.436(3) . ?
O1 C7 1.212(3) . ?
O2 C18 1.221(3) . ?
O3 C29 1.218(3) . ?
O4 C40 1.217(3) . ?
N5 C7 1.357(3) . ?
N5 C2 1.405(3) . ?
N6 C18 1.360(3) . ?
N6 C13 1.411(3) . ?
N7 C29 1.353(3) . ?
N7 C24 1.414(3) . ?
N8 C40 1.364(3) . ?
N8 C35 1.408(3) . ?
C1 C6 1.391(3) . ?
C1 C2 1.400(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.382(4) . ?
C4 C5 1.387(3) . ?
C5 C6 1.384(3) . ?
C7 C8 1.529(4) . ?
C8 C10 1.524(4) . ?
C8 C9 1.525(4) . ?
C8 C11 1.532(4) . ?
C12 C17 1.391(3) . ?
C12 C13 1.399(3) . ?
C13 C14 1.394(3) . ?
C14 C15 1.380(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.388(3) . ?
C18 C19 1.533(4) . ?
C19 C20 1.513(4) . ?
C19 C22 1.514(4) . ?
C19 C21 1.519(4) . ?
C23 C24 1.390(4) . ?
C23 C28 1.394(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.378(4) . ?
C26 C27 1.376(4) . ?
C27 C28 1.388(3) . ?
C29 C30 1.533(4) . ?
C30 C33 1.527(4) . ?
C30 C31 1.528(4) . ?
C30 C32 1.529(4) . ?
C34 C39 1.385(3) . ?
C34 C35 1.402(3) . ?
C35 C36 1.399(3) . ?
C36 C37 1.383(4) . ?
C37 C38 1.379(3) . ?
C38 C39 1.389(3) . ?
C40 C41 1.531(4) . ?
C41 C43 1.521(4) . ?
C41 C42 1.523(4) . ?
C41 C44 1.535(4) . ?
C45 C46 1.488(6) . ?
C46 C51 1.363(5) . ?
C46 C47 1.398(6) . ?
C47 C48 1.372(9) . ?
C48 C49 1.396(6) . ?
C49 C50 1.345(7) . ?
C50 C51 1.414(7) . ?
C55 C56 1.39 . ?
C55 C54 1.41 . ?
C56 C57 1.38 . ?
C57 C58 1.39 . ?
C58 C53 1.39 . ?
C53 C54 1.40 . ?
C53 C52 1.59 . ?
