#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306012.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_4306012
loop_
_publ_author_name
'Ranjan Patra'
'Arvind Chaudhary'
'Sudip Kumar Ghosh'
'Sankar Prasad Rath'
_publ_contact_author_address
;Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208016, INDIA
;
_publ_contact_author_email       sprath@iitk.ac.in
_publ_contact_author_fax         91-512-2597436
_publ_contact_author_name        'Dr. Sankar Prasad Rath'
_publ_contact_author_phone       91-512-2597251
_publ_section_title
;
Modulation of Metal Displacements in a Saddle Distorted Macrocycle:
Synthesis, Structure, and Properties of High-Spin Fe(III) Porphyrins and
Implications for the Hemoproteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8324
_journal_page_last               8335
_journal_paper_doi               10.1021/ic800944q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C44 H60 Cl Fe N8 O16'
_chemical_formula_weight         1048.30
_chemical_name_common            Fe(tn-OEP)(OH2)2.(ClO4).(THF)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                94.909(2)
_cell_angle_beta                 97.976(2)
_cell_angle_gamma                98.321(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7589(15)
_cell_length_b                   10.3685(16)
_cell_length_c                   24.456(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.3
_cell_volume                     2410.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11792
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         8283
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0514
_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)+(0.0870P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                6538
_reflns_number_total             8283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800944q_si_002.cif
_cod_data_source_block           13novb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2410.7(6)
_cod_database_code               4306012
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 0.19807(4) 0.20776(3) 0.256678(15) 0.01485(13) Uani 1 1 d . . .
O1 O -0.0378(2) -0.06874(19) 0.05544(8) 0.0255(5) Uani 1 1 d . . .
O2 O 0.1029(2) -0.20036(18) 0.08509(8) 0.0255(5) Uani 1 1 d . . .
O3 O 0.3941(3) 0.5638(2) 0.11644(9) 0.0399(6) Uani 1 1 d . . .
O4 O 0.5850(2) 0.5271(2) 0.16580(10) 0.0393(6) Uani 1 1 d . . .
O5 O 0.1906(2) 0.5715(2) 0.43393(10) 0.0348(5) Uani 1 1 d . . .
O6 O 0.4150(2) 0.5718(2) 0.44022(9) 0.0371(6) Uani 1 1 d . . .
O7 O -0.1186(2) -0.0866(2) 0.38579(9) 0.0326(5) Uani 1 1 d . . .
O8 O 0.0405(2) -0.2081(2) 0.37404(9) 0.0312(5) Uani 1 1 d . . .
O9 O 0.01876(18) 0.28444(17) 0.23045(8) 0.0203(4) Uani 1 1 d D . .
H9A H 0.0257 0.2850 0.1958 0.024 Uiso 1 1 d D . .
H9B H -0.0574 0.2346 0.2336 0.024 Uiso 1 1 d D . .
O10 O 0.37735(18) 0.13076(17) 0.28255(7) 0.0189(4) Uani 1 1 d D . .
H10A H 0.4229 0.1778 0.3110 0.023 Uiso 1 1 d D . .
H10B H 0.4242 0.1090 0.2572 0.023 Uiso 1 1 d D . .
N1 N 0.0865(2) 0.0207(2) 0.23892(9) 0.0156(5) Uani 1 1 d . . .
N2 N 0.2421(2) 0.2008(2) 0.17666(9) 0.0143(5) Uani 1 1 d . . .
N3 N 0.3021(2) 0.3985(2) 0.27375(9) 0.0158(5) Uani 1 1 d . . .
N4 N 0.1627(2) 0.2106(2) 0.33765(9) 0.0165(5) Uani 1 1 d . . .
N5 N 0.0509(2) -0.0994(2) 0.08950(9) 0.0187(5) Uani 1 1 d . . .
N6 N 0.4595(3) 0.5106(2) 0.15270(10) 0.0274(6) Uani 1 1 d . . .
N7 N 0.2920(3) 0.5344(2) 0.41871(11) 0.0302(6) Uani 1 1 d . . .
N8 N -0.0138(3) -0.1118(2) 0.36669(10) 0.0257(6) Uani 1 1 d . . .
C1 C 0.0224(3) -0.0530(2) 0.27553(11) 0.0165(6) Uani 1 1 d . . .
C2 C -0.0738(3) -0.1644(3) 0.24475(11) 0.0189(6) Uani 1 1 d . . .
C3 C -0.0688(3) -0.1553(2) 0.18982(11) 0.0174(6) Uani 1 1 d . . .
C4 C 0.0379(3) -0.0430(2) 0.18692(11) 0.0161(6) Uani 1 1 d . . .
C5 C 0.1003(3) -0.0081(2) 0.14117(11) 0.0162(6) Uani 1 1 d . . .
C6 C 0.2032(3) 0.0965(2) 0.13598(11) 0.0148(5) Uani 1 1 d . . .
C7 C 0.2762(3) 0.1202(3) 0.08924(11) 0.0174(6) Uani 1 1 d . . .
C8 C 0.3522(3) 0.2435(3) 0.10074(11) 0.0181(6) Uani 1 1 d . . .
C9 C 0.3285(3) 0.2939(3) 0.15502(11) 0.0158(5) Uani 1 1 d . . .
C10 C 0.3750(3) 0.4187(2) 0.18327(11) 0.0169(6) Uani 1 1 d . . .
C11 C 0.3567(3) 0.4729(2) 0.23557(11) 0.0167(6) Uani 1 1 d . . .
C12 C 0.3909(3) 0.6098(3) 0.25910(11) 0.0183(6) Uani 1 1 d . . .
C13 C 0.3584(3) 0.6154(3) 0.31130(11) 0.0190(6) Uani 1 1 d . . .
C14 C 0.3053(3) 0.4823(3) 0.32044(11) 0.0186(6) Uani 1 1 d . . .
C15 C 0.2658(3) 0.4358(3) 0.36940(12) 0.0208(6) Uani 1 1 d . . .
C16 C 0.2123(3) 0.3096(3) 0.37984(11) 0.0178(6) Uani 1 1 d . . .
C17 C 0.2068(3) 0.2604(3) 0.43322(11) 0.0194(6) Uani 1 1 d . . .
C18 C 0.1552(3) 0.1295(3) 0.42283(11) 0.0199(6) Uani 1 1 d . . .
C19 C 0.1215(3) 0.1002(3) 0.36282(11) 0.0174(6) Uani 1 1 d . . .
C20 C 0.0501(3) -0.0156(3) 0.33241(11) 0.0182(6) Uani 1 1 d . . .
C21 C -0.1669(3) -0.2729(3) 0.26568(13) 0.0260(7) Uani 1 1 d . . .
H21A H -0.2592 -0.2906 0.2415 0.031 Uiso 1 1 calc R . .
H21B H -0.1824 -0.2437 0.3036 0.031 Uiso 1 1 calc R . .
C22 C -0.1036(4) -0.3998(3) 0.26679(15) 0.0387(8) Uani 1 1 d . . .
H22A H -0.1699 -0.4688 0.2783 0.058 Uiso 1 1 calc R . .
H22B H -0.0161 -0.3847 0.2932 0.058 Uiso 1 1 calc R . .
H22C H -0.0841 -0.4270 0.2296 0.058 Uiso 1 1 calc R . .
C23 C -0.1692(3) -0.2363(3) 0.14344(11) 0.0202(6) Uani 1 1 d . . .
H23A H -0.2041 -0.3220 0.1556 0.024 Uiso 1 1 calc R . .
H23B H -0.1202 -0.2528 0.1113 0.024 Uiso 1 1 calc R . .
C24 C -0.2940(3) -0.1649(3) 0.12582(12) 0.0260(7) Uani 1 1 d . . .
H24A H -0.3650 -0.2240 0.0993 0.039 Uiso 1 1 calc R . .
H24B H -0.2612 -0.0870 0.1084 0.039 Uiso 1 1 calc R . .
H24C H -0.3349 -0.1386 0.1586 0.039 Uiso 1 1 calc R . .
C25 C 0.2869(3) 0.0253(3) 0.03999(11) 0.0210(6) Uani 1 1 d . . .
H25A H 0.3114 0.0749 0.0089 0.025 Uiso 1 1 calc R . .
H25B H 0.1951 -0.0310 0.0275 0.025 Uiso 1 1 calc R . .
C26 C 0.3976(3) -0.0602(3) 0.05512(12) 0.0254(6) Uani 1 1 d . . .
H26A H 0.4067 -0.1170 0.0221 0.038 Uiso 1 1 calc R . .
H26B H 0.3699 -0.1142 0.0839 0.038 Uiso 1 1 calc R . .
H26C H 0.4877 -0.0043 0.0691 0.038 Uiso 1 1 calc R . .
C27 C 0.4402(3) 0.3051(3) 0.06131(12) 0.0250(6) Uani 1 1 d . . .
H27A H 0.4899 0.2385 0.0447 0.030 Uiso 1 1 calc R . .
H27B H 0.5116 0.3764 0.0822 0.030 Uiso 1 1 calc R . .
C28 C 0.3517(4) 0.3613(3) 0.01449(13) 0.0417(9) Uani 1 1 d . . .
H28A H 0.4111 0.3911 -0.0126 0.063 Uiso 1 1 calc R . .
H28B H 0.3127 0.4355 0.0303 0.063 Uiso 1 1 calc R . .
H28C H 0.2751 0.2932 -0.0039 0.063 Uiso 1 1 calc R . .
C29 C 0.4335(3) 0.7305(3) 0.23120(12) 0.0224(6) Uani 1 1 d . . .
H29A H 0.4950 0.7098 0.2038 0.027 Uiso 1 1 calc R . .
H29B H 0.4873 0.8005 0.2594 0.027 Uiso 1 1 calc R . .
C30 C 0.3055(3) 0.7795(3) 0.20191(13) 0.0314(7) Uani 1 1 d . . .
H30A H 0.3361 0.8552 0.1827 0.047 Uiso 1 1 calc R . .
H30B H 0.2475 0.8053 0.2294 0.047 Uiso 1 1 calc R . .
H30C H 0.2506 0.7094 0.1748 0.047 Uiso 1 1 calc R . .
C31 C 0.3760(3) 0.7427(3) 0.34904(12) 0.0218(6) Uani 1 1 d . . .
H31A H 0.3165 0.7302 0.3784 0.026 Uiso 1 1 calc R . .
H31B H 0.3436 0.8115 0.3271 0.026 Uiso 1 1 calc R . .
C32 C 0.5294(3) 0.7890(3) 0.37638(14) 0.0331(7) Uani 1 1 d . . .
H32A H 0.5345 0.8667 0.4028 0.050 Uiso 1 1 calc R . .
H32B H 0.5871 0.8108 0.3477 0.050 Uiso 1 1 calc R . .
H32C H 0.5641 0.7188 0.3960 0.050 Uiso 1 1 calc R . .
C33 C 0.2498(3) 0.3281(3) 0.49170(12) 0.0264(7) Uani 1 1 d . . .
H33A H 0.3132 0.4114 0.4909 0.032 Uiso 1 1 calc R . .
H33B H 0.3019 0.2718 0.5148 0.032 Uiso 1 1 calc R . .
C34 C 0.1231(4) 0.3565(3) 0.51760(13) 0.0357(8) Uani 1 1 d . . .
H34A H 0.1528 0.3897 0.5568 0.054 Uiso 1 1 calc R . .
H34B H 0.0553 0.2757 0.5146 0.054 Uiso 1 1 calc R . .
H34C H 0.0794 0.4223 0.4980 0.054 Uiso 1 1 calc R . .
C35 C 0.1589(3) 0.0344(3) 0.46600(12) 0.0244(6) Uani 1 1 d . . .
H35A H 0.0763 -0.0355 0.4567 0.029 Uiso 1 1 calc R . .
H35B H 0.1548 0.0807 0.5027 0.029 Uiso 1 1 calc R . .
C36 C 0.2927(4) -0.0268(3) 0.46888(14) 0.0385(8) Uani 1 1 d . . .
H36A H 0.2889 -0.0949 0.4943 0.058 Uiso 1 1 calc R . .
H36B H 0.3740 0.0411 0.4824 0.058 Uiso 1 1 calc R . .
H36C H 0.3010 -0.0659 0.4318 0.058 Uiso 1 1 calc R . .
Cl1 Cl -0.34605(7) 0.15706(7) 0.20300(3) 0.02628(19) Uani 1 1 d . . .
O11 O -0.4652(2) 0.0562(2) 0.20334(9) 0.0315(5) Uani 1 1 d . . .
O12 O -0.2227(2) 0.1149(2) 0.23163(10) 0.0366(6) Uani 1 1 d . . .
O13 O -0.3282(2) 0.1744(2) 0.14704(10) 0.0440(6) Uani 1 1 d . . .
O14 O -0.3688(2) 0.2764(2) 0.23195(10) 0.0353(5) Uani 1 1 d . . .
O15 O 0.5477(2) 0.2764(2) 0.36566(9) 0.0391(6) Uani 1 1 d . . .
C37 C 0.6161(6) 0.2027(7) 0.4029(3) 0.136(4) Uani 1 1 d . . .
H37A H 0.5983 0.1093 0.3876 0.163 Uiso 1 1 calc R . .
H37B H 0.5789 0.2097 0.4385 0.163 Uiso 1 1 calc R . .
C38 C 0.7703(4) 0.2513(4) 0.41282(18) 0.0570(12) Uani 1 1 d . . .
H38A H 0.8241 0.1780 0.4088 0.068 Uiso 1 1 calc R . .
H38B H 0.8004 0.2994 0.4503 0.068 Uiso 1 1 calc R . .
C39 C 0.7896(3) 0.3425(3) 0.36777(15) 0.0385(8) Uani 1 1 d . . .
H39A H 0.8099 0.2953 0.3336 0.046 Uiso 1 1 calc R . .
H39B H 0.8655 0.4175 0.3808 0.046 Uiso 1 1 calc R . .
C40 C 0.6464(3) 0.3872(3) 0.35819(14) 0.0338(8) Uani 1 1 d . . .
H40A H 0.6429 0.4628 0.3853 0.041 Uiso 1 1 calc R . .
H40B H 0.6266 0.4130 0.3202 0.041 Uiso 1 1 calc R . .
O16 O 0.0131(2) 0.3499(2) 0.12598(9) 0.0340(5) Uani 1 1 d . E .
C41 C 0.0114(4) 0.4776(3) 0.11098(15) 0.0482(10) Uani 1 1 d . . .
H41A H 0.0714 0.5007 0.0855 0.058 Uiso 0.50 1 d P A 1
H41B H 0.0273 0.5415 0.1432 0.058 Uiso 0.50 1 d P B 1
H41C H 0.1005 0.5283 0.1208 0.058 Uiso 0.50 1 d P C 2
H41D H -0.0537 0.5180 0.1317 0.058 Uiso 0.50 1 d P D 2
C42 C -0.1535(7) 0.4552(6) 0.0826(3) 0.0338(16) Uani 0.50 1 d P E 1
H42A H -0.2189 0.4442 0.1087 0.041 Uiso 0.50 1 d P F 1
H42B H -0.1738 0.5252 0.0602 0.041 Uiso 0.50 1 d P G 1
C42A C -0.0396(8) 0.4727(7) 0.0510(3) 0.0463(19) Uani 0.50 1 d P E 2
H42C H 0.0320 0.4636 0.0276 0.056 Uiso 0.50 1 d P H 2
H42D H -0.0842 0.5480 0.0403 0.056 Uiso 0.50 1 d P I 2
C43 C -0.1581(4) 0.3332(4) 0.04754(15) 0.0475(10) Uani 1 1 d . E 1
H43A H -0.1276 0.3502 0.0130 0.057 Uiso 0.50 1 d P J 1
H43B H -0.2521 0.2842 0.0400 0.057 Uiso 0.50 1 d P K 1
H43C H -0.1908 0.2916 0.0104 0.057 Uiso 0.50 1 d P L 2
H43D H -0.2374 0.3469 0.0657 0.057 Uiso 0.50 1 d P M 2
C44 C -0.0619(4) 0.2591(3) 0.08008(15) 0.0406(8) Uani 1 1 d . . .
H44A H -0.1157 0.1832 0.0937 0.049 Uiso 1 1 calc R E 1
H44B H 0.0039 0.2267 0.0569 0.049 Uiso 1 1 calc R E 1
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'
Cl Cl 0.1484 0.1585 '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
N4 Fe1 N2 177.19(8) . . ?
N4 Fe1 N1 90.33(9) . . ?
N2 Fe1 N1 89.55(9) . . ?
N4 Fe1 N3 89.55(9) . . ?
N2 Fe1 N3 90.69(9) . . ?
N1 Fe1 N3 177.55(8) . . ?
N4 Fe1 O10 86.47(8) . . ?
N2 Fe1 O10 90.72(8) . . ?
N1 Fe1 O10 89.87(8) . . ?
N3 Fe1 O10 92.57(8) . . ?
N4 Fe1 O9 93.76(8) . . ?
N2 Fe1 O9 89.05(8) . . ?
N1 Fe1 O9 90.04(8) . . ?
N3 Fe1 O9 87.52(8) . . ?
O10 Fe1 O9 179.75(8) . . ?
C4 N1 C1 106.4(2) . . ?
C4 N1 Fe1 125.89(17) . . ?
C1 N1 Fe1 126.53(18) . . ?
C6 N2 C9 106.2(2) . . ?
C6 N2 Fe1 126.70(17) . . ?
C9 N2 Fe1 126.74(17) . . ?
C14 N3 C11 106.5(2) . . ?
C14 N3 Fe1 127.03(18) . . ?
C11 N3 Fe1 125.25(17) . . ?
C16 N4 C19 106.3(2) . . ?
C16 N4 Fe1 126.87(18) . . ?
C19 N4 Fe1 124.35(18) . . ?
O1 N5 O2 125.3(2) . . ?
O1 N5 C5 117.5(2) . . ?
O2 N5 C5 117.2(2) . . ?
O4 N6 O3 126.1(3) . . ?
O4 N6 C10 117.2(2) . . ?
O3 N6 C10 116.7(2) . . ?
O5 N7 O6 126.0(3) . . ?
O5 N7 C15 116.7(2) . . ?
O6 N7 C15 117.3(3) . . ?
O8 N8 O7 125.1(2) . . ?
O8 N8 C20 118.0(2) . . ?
O7 N8 C20 116.8(2) . . ?
N1 C1 C20 121.1(2) . . ?
N1 C1 C2 109.7(2) . . ?
C20 C1 C2 129.2(2) . . ?
C3 C2 C1 107.0(2) . . ?
C3 C2 C21 123.1(2) . . ?
C1 C2 C21 129.9(3) . . ?
C2 C3 C4 106.5(2) . . ?
C2 C3 C23 124.4(2) . . ?
C4 C3 C23 128.6(2) . . ?
N1 C4 C5 121.2(2) . . ?
N1 C4 C3 110.2(2) . . ?
C5 C4 C3 128.2(2) . . ?
C6 C5 C4 130.8(2) . . ?
C6 C5 N5 114.5(2) . . ?
C4 C5 N5 114.7(2) . . ?
N2 C6 C5 121.3(2) . . ?
N2 C6 C7 109.9(2) . . ?
C5 C6 C7 128.6(2) . . ?
C8 C7 C6 106.8(2) . . ?
C8 C7 C25 124.0(2) . . ?
C6 C7 C25 128.7(2) . . ?
C7 C8 C9 106.8(2) . . ?
C7 C8 C27 122.8(2) . . ?
C9 C8 C27 130.4(2) . . ?
N2 C9 C10 121.3(3) . . ?
N2 C9 C8 110.1(2) . . ?
C10 C9 C8 128.6(3) . . ?
C9 C10 C11 131.3(3) . . ?
C9 C10 N6 114.7(3) . . ?
C11 C10 N6 114.0(2) . . ?
N3 C11 C10 122.6(2) . . ?
N3 C11 C12 109.3(2) . . ?
C10 C11 C12 128.0(3) . . ?
C13 C12 C11 107.1(2) . . ?
C13 C12 C29 122.9(2) . . ?
C11 C12 C29 129.4(3) . . ?
C12 C13 C14 106.6(2) . . ?
C12 C13 C31 123.0(2) . . ?
C14 C13 C31 130.4(3) . . ?
N3 C14 C15 121.2(2) . . ?
N3 C14 C13 110.3(2) . . ?
C15 C14 C13 128.4(3) . . ?
C16 C15 C14 130.4(3) . . ?
C16 C15 N7 114.2(2) . . ?
C14 C15 N7 115.4(2) . . ?
N4 C16 C15 121.9(2) . . ?
N4 C16 C17 110.3(2) . . ?
C15 C16 C17 127.7(3) . . ?
C18 C17 C16 106.8(2) . . ?
C18 C17 C33 122.1(2) . . ?
C16 C17 C33 131.1(2) . . ?
C17 C18 C19 106.7(2) . . ?
C17 C18 C35 124.4(2) . . ?
C19 C18 C35 128.0(2) . . ?
N4 C19 C20 122.0(2) . . ?
N4 C19 C18 109.7(2) . . ?
C20 C19 C18 128.1(3) . . ?
C1 C20 C19 131.1(3) . . ?
C1 C20 N8 114.9(2) . . ?
C19 C20 N8 114.0(2) . . ?
C2 C21 C22 112.3(3) . . ?
C3 C23 C24 110.4(2) . . ?
C7 C25 C26 110.9(2) . . ?
C8 C27 C28 112.2(2) . . ?
C12 C29 C30 111.1(2) . . ?
C13 C31 C32 112.3(2) . . ?
C17 C33 C34 111.3(2) . . ?
C18 C35 C36 110.6(3) . . ?
O13 Cl1 O14 111.08(15) . . ?
O13 Cl1 O11 109.49(14) . . ?
O14 Cl1 O11 109.08(13) . . ?
O13 Cl1 O12 109.70(15) . . ?
O14 Cl1 O12 109.29(13) . . ?
O11 Cl1 O12 108.15(13) . . ?
C37 O15 C40 107.8(3) . . ?
O15 C37 C38 110.2(3) . . ?
C37 C38 C39 103.3(3) . . ?
C38 C39 C40 101.6(3) . . ?
O15 C40 C39 105.3(2) . . ?
C41 O16 C44 108.0(2) . . ?
O16 C41 C42A 110.0(4) . . ?
O16 C41 C42 96.7(3) . . ?
C42A C41 C42 54.8(4) . . ?
C43 C42 C41 99.1(4) . . ?
C42 C43 C44 105.0(3) . . ?
O16 C44 C43 106.1(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 N4 2.055(2) . ?
Fe1 N2 2.059(2) . ?
Fe1 N1 2.061(2) . ?
Fe1 N3 2.068(2) . ?
Fe1 O10 2.0695(18) . ?
Fe1 O9 2.0697(18) . ?
O1 N5 1.212(3) . ?
O2 N5 1.231(3) . ?
O3 N6 1.235(3) . ?
O4 N6 1.205(3) . ?
O5 N7 1.205(3) . ?
O6 N7 1.234(3) . ?
O7 N8 1.234(3) . ?
O8 N8 1.211(3) . ?
N1 C4 1.370(3) . ?
N1 C1 1.382(3) . ?
N2 C6 1.377(3) . ?
N2 C9 1.378(3) . ?
N3 C14 1.368(3) . ?
N3 C11 1.376(3) . ?
N4 C16 1.375(3) . ?
N4 C19 1.380(3) . ?
N5 C5 1.489(3) . ?
N6 C10 1.487(4) . ?
N7 C15 1.481(4) . ?
N8 C20 1.481(3) . ?
C1 C20 1.390(4) . ?
C1 C2 1.458(4) . ?
C2 C3 1.362(4) . ?
C2 C21 1.511(4) . ?
C3 C4 1.459(4) . ?
C3 C23 1.497(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.395(4) . ?
C6 C7 1.448(4) . ?
C7 C8 1.368(4) . ?
C7 C25 1.514(4) . ?
C8 C9 1.446(4) . ?
C8 C27 1.500(4) . ?
C9 C10 1.396(4) . ?
C10 C11 1.397(4) . ?
C11 C12 1.458(4) . ?
C12 C13 1.356(4) . ?
C12 C29 1.510(4) . ?
C13 C14 1.449(4) . ?
C13 C31 1.518(4) . ?
C14 C15 1.410(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.447(4) . ?
C17 C18 1.366(4) . ?
C17 C33 1.514(4) . ?
C18 C19 1.454(4) . ?
C18 C35 1.506(4) . ?
C19 C20 1.394(4) . ?
C21 C22 1.533(4) . ?
C23 C24 1.545(4) . ?
C25 C26 1.520(4) . ?
C27 C28 1.543(4) . ?
C29 C30 1.526(4) . ?
C31 C32 1.542(4) . ?
C33 C34 1.519(4) . ?
C35 C36 1.527(4) . ?
Cl1 O13 1.427(2) . ?
Cl1 O14 1.434(2) . ?
Cl1 O11 1.448(2) . ?
Cl1 O12 1.450(2) . ?
O15 C37 1.399(5) . ?
O15 C40 1.431(4) . ?
C37 C38 1.495(6) . ?
C38 C39 1.526(5) . ?
C39 C40 1.528(4) . ?
O16 C41 1.406(4) . ?
O16 C44 1.440(4) . ?
C41 C42A 1.476(8) . ?
C41 C42 1.636(7) . ?
C42 C43 1.458(7) . ?
C43 C44 1.487(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O16 0.86 1.88 2.694(3) 156.8 .
O9 H9B O12 0.86 1.88 2.734(3) 172.7 .
O10 H10A O15 0.84 1.81 2.643(3) 169.6 .
O10 H10B O11 0.85 1.91 2.761(3) 177.0 1_655
