#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/12/4311217.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_4311217
loop_
_publ_author_name
'Liliya A. Yatsunyk'
'F. Ann Walker'
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       liliya@u.arizona.edu
_publ_contact_author_fax         520-626-9300
_publ_contact_author_name        'Liliya A Yatsunyk, Dr. F. Ann Walker'
_publ_contact_author_phone       520-621-9697
_publ_section_title
;
 NMR and EPR Spectroscopic and Structural Studies of Low-Spin,
 (dxz,dyz)4(dxy)1 Ground State Fe(III) Bis-tert-Butylisocyanide Complexes
 of Dodecasubstituted Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4341
_journal_page_last               4352
_journal_paper_doi               10.1021/ic035242p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_analytical     'Fe N6 C62 H62'
_chemical_formula_iupac
;
[Fe N6 C62 H62](Cl O4)*1(C H2 Cl2) 
;
_chemical_formula_moiety         'Fe N6 C62 H62 +, Cl O4 -, C H2 Cl2'
_chemical_formula_structural
;
[Fe (N4 C52 H44) (C5 H9 N)2]+ 1(Cl O4)- 1(C H2 Cl2) 
;
_chemical_formula_sum            'C63 H64 Cl3 Fe N6 O4'
_chemical_formula_weight         1131.40
_chemical_name_common            '[Fe(III)OMTPP(t-BuNC)2]ClO4'
_chemical_name_systematic
; 
bis{tert-butylisocyanide}octamethyltetraphenylporphyrinato 
Iron(III) perchloride 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.873(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.302(6)
_cell_length_b                   17.698(8)
_cell_length_c                   14.257(7)
_cell_measurement_reflns_used    5553
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      24.693
_cell_measurement_theta_min      1.168
_cell_volume                     2816(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1570
_diffrn_reflns_av_sigmaI/netI    0.1430
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25342
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 3636
_diffrn_standards_number         92
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL, (Version 5.1, 1997)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0535
_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)+(0.0267P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                2995
_reflns_number_total             5481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035242psi20031027_045610.cif
_cod_data_source_block           ly25s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-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 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     P2(1)/m
_cod_database_code               4311217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 2.04338(6) 0.2500 1.34074(5) 0.02007(18) Uani 1 2 d S . .
N1 N 1.8925(3) 0.2500 1.2151(2) 0.0206(9) Uani 1 2 d S . .
N2 N 2.0463(2) 0.36071(12) 1.33456(18) 0.0201(6) Uani 1 1 d . . .
N3 N 2.1866(3) 0.2500 1.4754(3) 0.0187(8) Uani 1 2 d S . .
N4 N 1.9353(3) 0.2500 1.5001(3) 0.0269(10) Uani 1 2 d S . .
N5 N 2.1473(3) 0.2500 1.1793(3) 0.0295(10) Uani 1 2 d S . .
C1 C 1.7006(3) 0.28821(16) 1.1112(2) 0.0232(8) Uani 1 1 d . . .
C2 C 1.8225(3) 0.31199(17) 1.1714(2) 0.0228(7) Uani 1 1 d . . .
C3 C 1.8726(3) 0.38354(17) 1.1741(2) 0.0231(8) Uani 1 1 d . . .
C4 C 1.9873(3) 0.40276(16) 1.2454(2) 0.0213(7) Uani 1 1 d . . .
C5 C 2.0569(3) 0.46890(16) 1.2478(2) 0.0239(8) Uani 1 1 d . . .
C6 C 2.1533(3) 0.46913(17) 1.3411(2) 0.0235(8) Uani 1 1 d . . .
C7 C 2.1437(3) 0.40349(16) 1.3973(2) 0.0215(7) Uani 1 1 d . . .
C8 C 2.2139(3) 0.38549(16) 1.5010(2) 0.0214(7) Uani 1 1 d . . .
C9 C 2.2242(3) 0.31249(17) 1.5395(2) 0.0218(7) Uani 1 1 d . . .
C10 C 2.2819(3) 0.28793(15) 1.6466(2) 0.0223(8) Uani 1 1 d . . .
C11 C 1.5898(3) 0.33545(18) 1.0591(2) 0.0329(8) Uani 1 1 d . . .
H11A H 1.5233 0.3123 1.0695 0.049 Uiso 1 1 calc R . .
H11B H 1.5692 0.3385 0.9849 0.049 Uiso 1 1 calc R . .
H11C H 1.6045 0.3864 1.0888 0.049 Uiso 1 1 calc R . .
C31 C 1.7988(3) 0.43801(17) 1.0931(2) 0.0246(8) Uani 1 1 d . . .
C32 C 1.7642(3) 0.42047(17) 0.9897(2) 0.0299(8) Uani 1 1 d . . .
H32A H 1.7936 0.3758 0.9713 0.036 Uiso 1 1 calc R . .
C33 C 1.6875(3) 0.46749(19) 0.9134(2) 0.0363(9) Uani 1 1 d . . .
H33A H 1.6633 0.4549 0.8427 0.044 Uiso 1 1 calc R . .
C34 C 1.6461(3) 0.53280(19) 0.9401(3) 0.0398(9) Uani 1 1 d . . .
H34A H 1.5931 0.5652 0.8876 0.048 Uiso 1 1 calc R . .
C35 C 1.6810(3) 0.55105(18) 1.0419(3) 0.0383(9) Uani 1 1 d . . .
H35A H 1.6522 0.5960 1.0601 0.046 Uiso 1 1 calc R . .
C36 C 1.7582(3) 0.50421(17) 1.1184(2) 0.0293(8) Uani 1 1 d . . .
H36A H 1.7835 0.5176 1.1890 0.035 Uiso 1 1 calc R . .
C51 C 2.0356(3) 0.52288(18) 1.1617(2) 0.0348(9) Uani 1 1 d . . .
H51A H 2.1113 0.5471 1.1717 0.052 Uiso 1 1 calc R . .
H51B H 1.9781 0.5615 1.1609 0.052 Uiso 1 1 calc R . .
H51C H 2.0033 0.4955 1.0958 0.052 Uiso 1 1 calc R . .
C61 C 2.2576(3) 0.52281(17) 1.3753(2) 0.0310(9) Uani 1 1 d . . .
H61A H 2.2532 0.5530 1.3161 0.047 Uiso 1 1 calc R . .
H61B H 2.3327 0.4941 1.4031 0.047 Uiso 1 1 calc R . .
H61C H 2.2551 0.5564 1.4290 0.047 Uiso 1 1 calc R . .
C81 C 2.2717(3) 0.45101(16) 1.5694(2) 0.0232(8) Uani 1 1 d . . .
C82 C 2.1986(3) 0.50592(17) 1.5824(2) 0.0292(8) Uani 1 1 d . . .
H82A H 2.1141 0.4994 1.5514 0.035 Uiso 1 1 calc R . .
C83 C 2.2481(4) 0.57001(18) 1.6400(2) 0.0364(9) Uani 1 1 d . . .
H83A H 2.1976 0.6073 1.6487 0.044 Uiso 1 1 calc R . .
C84 C 2.3703(3) 0.57983(18) 1.6846(2) 0.0358(9) Uani 1 1 d . . .
H84A H 2.4044 0.6242 1.7234 0.043 Uiso 1 1 calc R . .
C85 C 2.4428(3) 0.52501(18) 1.6727(2) 0.0342(9) Uani 1 1 d . . .
H85A H 2.5272 0.5316 1.7037 0.041 Uiso 1 1 calc R . .
C86 C 2.3942(3) 0.46080(18) 1.6164(2) 0.0291(8) Uani 1 1 d . . .
H86A H 2.4454 0.4230 1.6099 0.035 Uiso 1 1 calc R . .
C101 C 2.3300(3) 0.33612(17) 1.7417(2) 0.0353(9) Uani 1 1 d . . .
H10C H 2.3245 0.3086 1.7991 0.053 Uiso 1 1 calc R . .
H10D H 2.2831 0.3828 1.7288 0.053 Uiso 1 1 calc R . .
H10E H 2.4140 0.3485 1.7594 0.053 Uiso 1 1 calc R . .
C201 C 1.9633(4) 0.2500 1.4334(4) 0.0240(11) Uani 1 2 d S . .
C202 C 1.9065(4) 0.2500 1.5891(4) 0.0338(12) Uani 1 2 d S . .
C203 C 1.7704(4) 0.2500 1.5482(4) 0.0507(15) Uani 1 2 d S . .
H20A H 1.7391 0.2942 1.5067 0.076 Uiso 1 1 d R . .
H20C H 1.7474 0.2500 1.6045 0.076 Uiso 1 2 d SR . .
C204 C 1.9611(4) 0.1792(2) 1.6510(3) 0.0573(12) Uani 1 1 d . . .
H20D H 2.0485 0.1813 1.6768 0.086 Uiso 1 1 calc R . .
H20E H 1.9307 0.1347 1.6067 0.086 Uiso 1 1 calc R . .
H20F H 1.9393 0.1758 1.7096 0.086 Uiso 1 1 calc R . .
C301 C 2.1202(4) 0.2500 1.2473(3) 0.0219(11) Uani 1 2 d S . .
C302 C 2.1661(5) 0.2500 1.0861(4) 0.0401(14) Uani 1 2 d S . .
C303 C 2.1065(4) 0.3210(2) 1.0263(3) 0.0744(15) Uani 1 1 d . . .
H30A H 2.0204 0.3193 1.0083 0.112 Uiso 1 1 calc R . .
H30B H 2.1192 0.3239 0.9629 0.112 Uiso 1 1 calc R . .
H30C H 2.1417 0.3656 1.0691 0.112 Uiso 1 1 calc R . .
C304 C 2.2996(5) 0.2500 1.1162(4) 0.0607(17) Uani 1 2 d S . .
H30D H 2.3350 0.2058 1.1563 0.091 Uiso 1 1 d R . .
H30E H 2.3135 0.2500 1.0549 0.091 Uiso 1 2 d SR . .
C100 C 2.5399(5) 0.7500 1.5113(4) 0.0476(15) Uani 1 2 d S . .
H10A H 2.6098 0.7500 1.4940 0.057 Uiso 1 2 calc SR . .
H10B H 2.4665 0.7500 1.4457 0.057 Uiso 1 2 calc SR . .
Cl2 Cl 2.54275(12) 0.66899(6) 1.57965(10) 0.0834(4) Uani 1 1 d . . .
Cl1 Cl 1.68315(14) 0.2500 0.78914(11) 0.0486(4) Uani 1 2 d S . .
O1 O 1.8067(5) 0.2500 0.8448(5) 0.142(2) Uani 1 2 d S . .
O2 O 1.6300(4) 0.2500 0.8587(3) 0.0804(14) Uani 1 2 d S . .
O3 O 1.6473(3) 0.31477(15) 0.7266(2) 0.0896(11) Uani 1 1 d . . .
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
C301 Fe1 C201 179.11(19) . . ?
C301 Fe1 N2 86.87(7) . 4_565 ?
C201 Fe1 N2 93.12(7) . 4_565 ?
C301 Fe1 N2 86.87(7) . . ?
C201 Fe1 N2 93.12(7) . . ?
N2 Fe1 N2 173.66(14) 4_565 . ?
C301 Fe1 N1 85.41(16) . . ?
C201 Fe1 N1 93.70(16) . . ?
N2 Fe1 N1 89.27(8) 4_565 . ?
N2 Fe1 N1 89.27(8) . . ?
C301 Fe1 N3 100.06(16) . . ?
C201 Fe1 N3 80.82(16) . . ?
N2 Fe1 N3 91.02(8) 4_565 . ?
N2 Fe1 N3 91.02(8) . . ?
N1 Fe1 N3 174.52(15) . . ?
C2 N1 C2 106.2(4) 4_565 . ?
C2 N1 Fe1 125.89(18) 4_565 . ?
C2 N1 Fe1 125.89(18) . . ?
C7 N2 C4 106.1(2) . . ?
C7 N2 Fe1 123.1(2) . . ?
C4 N2 Fe1 124.4(2) . . ?
C9 N3 C9 106.1(3) . 4_565 ?
C9 N3 Fe1 123.52(18) . . ?
C9 N3 Fe1 123.52(18) 4_565 . ?
C201 N4 C202 176.8(4) . . ?
C301 N5 C302 173.1(5) . . ?
C1 C1 C2 106.96(16) 4_565 . ?
C1 C1 C11 123.81(17) 4_565 . ?
C2 C1 C11 129.2(3) . . ?
N1 C2 C3 121.7(3) . . ?
N1 C2 C1 109.5(3) . . ?
C3 C2 C1 128.0(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 C31 120.7(3) . . ?
C2 C3 C31 116.5(3) . . ?
N2 C4 C3 121.2(3) . . ?
N2 C4 C5 109.7(3) . . ?
C3 C4 C5 128.8(3) . . ?
C6 C5 C4 106.9(3) . . ?
C6 C5 C51 125.7(3) . . ?
C4 C5 C51 127.1(3) . . ?
C5 C6 C7 107.4(3) . . ?
C5 C6 C61 126.4(3) . . ?
C7 C6 C61 125.8(3) . . ?
N2 C7 C8 122.8(3) . . ?
N2 C7 C6 109.4(3) . . ?
C8 C7 C6 127.7(3) . . ?
C9 C8 C7 122.9(3) . . ?
C9 C8 C81 121.8(3) . . ?
C7 C8 C81 115.3(3) . . ?
N3 C9 C8 122.2(3) . . ?
N3 C9 C10 109.5(3) . . ?
C8 C9 C10 128.1(3) . . ?
C10 C10 C9 107.40(16) 4_565 . ?
C10 C10 C101 124.73(16) 4_565 . ?
C9 C10 C101 127.8(3) . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C36 C31 C32 119.1(3) . . ?
C36 C31 C3 121.2(3) . . ?
C32 C31 C3 119.7(3) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 120.5(3) . . ?
C31 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C86 C81 C82 119.0(3) . . ?
C86 C81 C8 122.7(3) . . ?
C82 C81 C8 118.3(3) . . ?
C83 C82 C81 120.4(3) . . ?
C83 C82 H82A 119.8 . . ?
C81 C82 H82A 119.8 . . ?
C84 C83 C82 120.1(3) . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C83 C84 C85 119.5(3) . . ?
C83 C84 H84A 120.2 . . ?
C85 C84 H84A 120.2 . . ?
C86 C85 C84 120.7(3) . . ?
C86 C85 H85A 119.7 . . ?
C84 C85 H85A 119.7 . . ?
C85 C86 C81 120.4(3) . . ?
C85 C86 H86A 119.8 . . ?
C81 C86 H86A 119.8 . . ?
C10 C101 H10C 109.5 . . ?
C10 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C10 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N4 C201 Fe1 168.7(4) . . ?
N4 C202 C204 107.3(3) . 4_565 ?
N4 C202 C204 107.3(3) . . ?
C204 C202 C204 111.4(4) 4_565 . ?
N4 C202 C203 107.3(4) . . ?
C204 C202 C203 111.6(3) 4_565 . ?
C204 C202 C203 111.6(3) . . ?
C202 C203 H20A 109.2 . . ?
C202 C203 H20C 110.1 . . ?
H20A C203 H20C 109.4 . . ?
C202 C204 H20D 109.5 . . ?
C202 C204 H20E 109.5 . . ?
H20D C204 H20E 109.5 . . ?
C202 C204 H20F 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
N5 C301 Fe1 168.9(4) . . ?
N5 C302 C304 108.3(4) . . ?
N5 C302 C303 106.9(3) . . ?
C304 C302 C303 111.6(3) . . ?
N5 C302 C303 106.9(3) . 4_565 ?
C304 C302 C303 111.6(3) . 4_565 ?
C303 C302 C303 111.3(5) . 4_565 ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30B 109.5 . . ?
H30A C303 H30B 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30C 109.5 . . ?
H30B C303 H30C 109.5 . . ?
C302 C304 H30D 109.6 . . ?
C302 C304 H30E 109.2 . . ?
H30D C304 H30E 109.5 . . ?
Cl2 C100 Cl2 112.4(3) 4_575 . ?
Cl2 C100 H10A 109.1 4_575 . ?
Cl2 C100 H10A 109.1 . . ?
Cl2 C100 H10B 109.1 4_575 . ?
Cl2 C100 H10B 109.1 . . ?
H10A C100 H10B 107.9 . . ?
O1 Cl1 O2 108.7(3) . . ?
O1 Cl1 O3 109.8(2) . 4_565 ?
O2 Cl1 O3 109.58(18) . 4_565 ?
O1 Cl1 O3 109.8(2) . . ?
O2 Cl1 O3 109.58(18) . . ?
O3 Cl1 O3 109.4(3) 4_565 . ?
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 C301 1.930(5) . ?
Fe1 C201 1.951(5) . ?
Fe1 N2 1.962(2) 4_565 ?
Fe1 N2 1.962(2) . ?
Fe1 N1 1.964(4) . ?
Fe1 N3 1.986(3) . ?
N1 C2 1.372(3) 4_565 ?
N1 C2 1.372(3) . ?
N2 C7 1.381(4) . ?
N2 C4 1.386(3) . ?
N3 C9 1.384(3) . ?
N3 C9 1.384(3) 4_565 ?
N4 C201 1.140(5) . ?
N4 C202 1.455(6) . ?
N5 C301 1.151(5) . ?
N5 C302 1.442(6) . ?
C1 C1 1.353(6) 4_565 ?
C1 C2 1.443(4) . ?
C1 C11 1.502(4) . ?
C2 C3 1.402(4) . ?
C3 C4 1.390(4) . ?
C3 C31 1.486(4) . ?
C4 C5 1.442(4) . ?
C5 C6 1.359(4) . ?
C5 C51 1.489(4) . ?
C6 C7 1.444(4) . ?
C6 C61 1.504(4) . ?
C7 C8 1.399(4) . ?
C8 C9 1.388(4) . ?
C8 C81 1.490(4) . ?
C9 C10 1.454(4) . ?
C10 C10 1.343(5) 4_565 ?
C10 C101 1.497(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 C36 1.380(4) . ?
C31 C32 1.386(4) . ?
C32 C33 1.379(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.369(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C81 C86 1.379(4) . ?
C81 C82 1.388(4) . ?
C82 C83 1.382(4) . ?
C82 H82A 0.9500 . ?
C83 C84 1.375(5) . ?
C83 H83A 0.9500 . ?
C84 C85 1.376(4) . ?
C84 H84A 0.9500 . ?
C85 C86 1.374(4) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C202 C204 1.517(4) 4_565 ?
C202 C204 1.517(4) . ?
C202 C203 1.524(6) . ?
C203 H20A 0.9583 . ?
C203 H20C 0.9582 . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
C302 C304 1.513(7) . ?
C302 C303 1.522(4) . ?
C302 C303 1.522(4) 4_565 ?
C303 H30A 0.9800 . ?
C303 H30B 0.9800 . ?
C303 H30C 0.9800 . ?
C304 H30D 0.9591 . ?
C304 H30E 0.9590 . ?
C100 Cl2 1.725(3) 4_575 ?
C100 Cl2 1.725(3) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
Cl1 O1 1.387(5) . ?
Cl1 O2 1.399(4) . ?
Cl1 O3 1.405(3) 4_565 ?
Cl1 O3 1.405(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C301 Fe1 N1 C2 99.2(3) . . . 4_565 ?
C201 Fe1 N1 C2 -80.8(3) . . . 4_565 ?
N2 Fe1 N1 C2 12.3(3) 4_565 . . 4_565 ?
N2 Fe1 N1 C2 -173.9(3) . . . 4_565 ?
C301 Fe1 N1 C2 -99.2(3) . . . . ?
C201 Fe1 N1 C2 80.8(3) . . . . ?
N2 Fe1 N1 C2 173.9(3) 4_565 . . . ?
N2 Fe1 N1 C2 -12.3(3) . . . . ?
C301 Fe1 N2 C7 -85.5(3) . . . . ?
C201 Fe1 N2 C7 95.4(3) . . . . ?
N1 Fe1 N2 C7 -170.9(2) . . . . ?
N3 Fe1 N2 C7 14.6(2) . . . . ?
C301 Fe1 N2 C4 62.3(3) . . . . ?
C201 Fe1 N2 C4 -116.8(3) . . . . ?
N1 Fe1 N2 C4 -23.1(3) . . . . ?
N3 Fe1 N2 C4 162.4(3) . . . . ?
C301 Fe1 N3 C9 106.5(3) . . . . ?
C201 Fe1 N3 C9 -73.5(3) . . . . ?
N2 Fe1 N3 C9 -166.5(3) 4_565 . . . ?
N2 Fe1 N3 C9 19.5(3) . . . . ?
C301 Fe1 N3 C9 -106.5(3) . . . 4_565 ?
C201 Fe1 N3 C9 73.5(3) . . . 4_565 ?
N2 Fe1 N3 C9 -19.5(3) 4_565 . . 4_565 ?
N2 Fe1 N3 C9 166.5(3) . . . 4_565 ?
C2 N1 C2 C3 -161.09(19) 4_565 . . . ?
Fe1 N1 C2 C3 34.3(4) . . . . ?
C2 N1 C2 C1 9.2(4) 4_565 . . . ?
Fe1 N1 C2 C1 -155.4(2) . . . . ?
C1 C1 C2 N1 -5.8(3) 4_565 . . . ?
C11 C1 C2 N1 172.5(3) . . . . ?
C1 C1 C2 C3 163.8(3) 4_565 . . . ?
C11 C1 C2 C3 -18.0(5) . . . . ?
N1 C2 C3 C4 -20.5(5) . . . . ?
C1 C2 C3 C4 171.1(3) . . . . ?
N1 C2 C3 C31 156.8(3) . . . . ?
C1 C2 C3 C31 -11.6(5) . . . . ?
C7 N2 C4 C3 -167.2(3) . . . . ?
Fe1 N2 C4 C3 40.5(4) . . . . ?
C7 N2 C4 C5 6.7(3) . . . . ?
Fe1 N2 C4 C5 -145.6(2) . . . . ?
C2 C3 C4 N2 -17.8(4) . . . . ?
C31 C3 C4 N2 165.0(3) . . . . ?
C2 C3 C4 C5 169.6(3) . . . . ?
C31 C3 C4 C5 -7.6(5) . . . . ?
N2 C4 C5 C6 -4.0(3) . . . . ?
C3 C4 C5 C6 169.3(3) . . . . ?
N2 C4 C5 C51 170.4(3) . . . . ?
C3 C4 C5 C51 -16.3(5) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C51 C5 C6 C7 -174.8(3) . . . . ?
C4 C5 C6 C61 173.6(3) . . . . ?
C51 C5 C6 C61 -0.8(5) . . . . ?
C4 N2 C7 C8 169.2(3) . . . . ?
Fe1 N2 C7 C8 -38.0(4) . . . . ?
C4 N2 C7 C6 -6.9(3) . . . . ?
Fe1 N2 C7 C6 145.8(2) . . . . ?
C5 C6 C7 N2 4.6(3) . . . . ?
C61 C6 C7 N2 -169.4(3) . . . . ?
C5 C6 C7 C8 -171.3(3) . . . . ?
C61 C6 C7 C8 14.7(5) . . . . ?
N2 C7 C8 C9 25.5(5) . . . . ?
C6 C7 C8 C9 -159.1(3) . . . . ?
N2 C7 C8 C81 -151.0(3) . . . . ?
C6 C7 C8 C81 24.4(5) . . . . ?
C9 N3 C9 C8 172.62(19) 4_565 . . . ?
Fe1 N3 C9 C8 -35.6(4) . . . . ?
C9 N3 C9 C10 -2.7(4) 4_565 . . . ?
Fe1 N3 C9 C10 149.0(2) . . . . ?
C7 C8 C9 N3 13.6(5) . . . . ?
C81 C8 C9 N3 -170.1(3) . . . . ?
C7 C8 C9 C10 -172.0(3) . . . . ?
C81 C8 C9 C10 4.3(5) . . . . ?
N3 C9 C10 C10 1.7(3) . . . 4_565 ?
C8 C9 C10 C10 -173.3(3) . . . 4_565 ?
N3 C9 C10 C101 -176.5(3) . . . . ?
C8 C9 C10 C101 8.5(5) . . . . ?
C4 C3 C31 C36 -66.3(4) . . . . ?
C2 C3 C31 C36 116.3(3) . . . . ?
C4 C3 C31 C32 117.2(3) . . . . ?
C2 C3 C31 C32 -60.1(4) . . . . ?
C36 C31 C32 C33 -1.9(5) . . . . ?
C3 C31 C32 C33 174.6(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C32 C31 C36 C35 2.2(5) . . . . ?
C3 C31 C36 C35 -174.3(3) . . . . ?
C34 C35 C36 C31 -1.3(6) . . . . ?
C9 C8 C81 C86 68.8(4) . . . . ?
C7 C8 C81 C86 -114.6(3) . . . . ?
C9 C8 C81 C82 -114.1(3) . . . . ?
C7 C8 C81 C82 62.5(4) . . . . ?
C86 C81 C82 C83 1.1(5) . . . . ?
C8 C81 C82 C83 -176.0(3) . . . . ?
C81 C82 C83 C84 0.2(5) . . . . ?
C82 C83 C84 C85 -0.9(5) . . . . ?
C83 C84 C85 C86 0.2(5) . . . . ?
C84 C85 C86 C81 1.2(5) . . . . ?
C82 C81 C86 C85 -1.8(5) . . . . ?
C8 C81 C86 C85 175.2(3) . . . . ?
N2 Fe1 C201 N4 90.53(8) 4_565 . . . ?
N2 Fe1 C201 N4 -90.53(8) . . . . ?
N1 Fe1 C201 N4 180.000(16) . . . . ?
N3 Fe1 C201 N4 0.000(16) . . . . ?
N2 Fe1 C301 N5 89.52(8) 4_565 . . . ?
N2 Fe1 C301 N5 -89.52(8) . . . . ?
N1 Fe1 C301 N5 0.000(14) . . . . ?
N3 Fe1 C301 N5 180.000(14) . . . . ?
