#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/12/4311216.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_4311216
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         520-621-8407
_publ_contact_author_name        'Liliya Yatsunyk, Dr. 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) 1.4(C12 H26)
;
_chemical_formula_moiety         'Fe N6 C62 H62 +, Cl O4 -, C H2 Cl2, C17 H35'
_chemical_formula_structural
;
[Fe (N4 C52 H44) (C5 H9 N)2]+ 1(Cl O4)- 1(C H2 Cl2) 1.4(C12 H26) 
;
_chemical_formula_sum            'C80 H99 Cl3 Fe N6 O4'
_chemical_formula_weight         1370.85
_chemical_name_common            '[Fe(III)OMTPP(t-BuNC)2]ClO4'
_chemical_name_systematic
; 
 bis{tert-butylisocyanide}octamethyltetraphenylporphyrinato 
Iron(III) perchloride 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.311(4)
_cell_length_b                   17.068(2)
_cell_length_c                   14.0209(19)
_cell_measurement_reflns_used    4221
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.773
_cell_measurement_theta_min      2.338
_cell_volume                     7014.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1344
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43978
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 1818
_diffrn_standards_number         97
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0637
_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)+(0.0788P)²+30.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                2194
_reflns_number_total             3834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035242psi20031027_045555.cif
_cod_data_source_block           ly06a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        7014.5(16)
_cod_original_sg_symbol_Hall     Pnma
_cod_database_code               4311216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_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 0.66374(5) 0.7500 0.51239(11) 0.0261(5) Uani 1 2 d S . .
O1 O 0.4106(4) 0.7500 0.5931(9) 0.131(5) Uani 1 2 d S . .
O2 O 0.4247(2) 0.8184(4) 0.7308(6) 0.083(2) Uani 1 1 d . . .
O3 O 0.4835(3) 0.7500 0.6538(8) 0.072(3) Uani 1 2 d S . .
N1 N 0.7129(3) 0.7500 0.4137(6) 0.025(2) Uani 1 2 d S . .
N2 N 0.66089(18) 0.6342(3) 0.5090(4) 0.0214(15) Uani 1 1 d . . .
N3 N 0.6199(3) 0.7500 0.6185(6) 0.029(2) Uani 1 2 d S . .
N4 N 0.5748(3) 0.7500 0.3994(6) 0.031(2) Uani 1 2 d S . .
N5 N 0.7507(3) 0.7500 0.6385(7) 0.032(2) Uani 1 2 d S . .
Cl1 Cl 0.43792(10) 0.7500 0.6826(2) 0.0404(8) Uani 1 2 d S . .
C1 C 0.7849(2) 0.7100(4) 0.3670(5) 0.0269(19) Uani 1 1 d . . .
C2 C 0.7392(2) 0.6849(4) 0.3927(5) 0.0274(19) Uani 1 1 d . . .
C3 C 0.7214(3) 0.6095(4) 0.3929(5) 0.029(2) Uani 1 1 d . . .
C4 C 0.6803(3) 0.5895(4) 0.4365(5) 0.0283(19) Uani 1 1 d . . .
C5 C 0.6526(2) 0.5206(4) 0.4215(6) 0.030(2) Uani 1 1 d . . .
C6 C 0.6184(2) 0.5212(4) 0.4877(5) 0.0256(19) Uani 1 1 d . . .
C7 C 0.6248(2) 0.5906(4) 0.5446(5) 0.027(2) Uani 1 1 d . . .
C8 C 0.6033(2) 0.6114(4) 0.6313(6) 0.031(2) Uani 1 1 d . . .
C9 C 0.6070(2) 0.6859(4) 0.6718(5) 0.0245(19) Uani 1 1 d . . .
C10 C 0.5925(2) 0.7097(4) 0.7660(5) 0.030(2) Uani 1 1 d . . .
C11 C 0.8262(2) 0.6597(4) 0.3493(6) 0.037(2) Uani 1 1 d . . .
H11A H 0.8537 0.6886 0.3671 0.056 Uiso 1 1 calc R . .
H11B H 0.8276 0.6457 0.2816 0.056 Uiso 1 1 calc R . .
H11C H 0.8240 0.6118 0.3878 0.056 Uiso 1 1 calc R . .
C31 C 0.7475(2) 0.5445(4) 0.3444(6) 0.031(2) Uani 1 1 d . . .
C32 C 0.7562(3) 0.5472(5) 0.2470(6) 0.036(2) Uani 1 1 d . . .
H32A H 0.7466 0.5912 0.2107 0.043 Uiso 1 1 calc R . .
C33 C 0.7790(3) 0.4858(5) 0.2026(6) 0.042(2) Uani 1 1 d . . .
H33A H 0.7844 0.4871 0.1358 0.050 Uiso 1 1 calc R . .
C34 C 0.7936(3) 0.4235(5) 0.2557(7) 0.048(2) Uani 1 1 d . . .
H34A H 0.8090 0.3815 0.2253 0.057 Uiso 1 1 calc R . .
C35 C 0.7861(3) 0.4208(5) 0.3529(7) 0.043(2) Uani 1 1 d . . .
H35A H 0.7970 0.3777 0.3892 0.051 Uiso 1 1 calc R . .
C36 C 0.7626(2) 0.4810(4) 0.3970(6) 0.035(2) Uani 1 1 d . . .
H36A H 0.7569 0.4788 0.4637 0.042 Uiso 1 1 calc R . .
C51 C 0.6572(3) 0.4608(4) 0.3425(6) 0.043(2) Uani 1 1 d . . .
H51A H 0.6276 0.4359 0.3309 0.065 Uiso 1 1 calc R . .
H51B H 0.6795 0.4208 0.3613 0.065 Uiso 1 1 calc R . .
H51C H 0.6677 0.4868 0.2842 0.065 Uiso 1 1 calc R . .
C61 C 0.5798(2) 0.4637(4) 0.4933(6) 0.037(2) Uani 1 1 d . . .
H61A H 0.5737 0.4423 0.4296 0.056 Uiso 1 1 calc R . .
H61B H 0.5524 0.4902 0.5171 0.056 Uiso 1 1 calc R . .
H61C H 0.5880 0.4210 0.5367 0.056 Uiso 1 1 calc R . .
C81 C 0.5735(2) 0.5529(4) 0.6803(5) 0.028(2) Uani 1 1 d . . .
C82 C 0.5918(3) 0.4835(4) 0.7191(6) 0.036(2) Uani 1 1 d . . .
H82C H 0.6231 0.4711 0.7098 0.043 Uiso 1 1 calc R . .
C83 C 0.5641(3) 0.4333(5) 0.7706(6) 0.043(2) Uani 1 1 d . . .
H83C H 0.5764 0.3865 0.7965 0.051 Uiso 1 1 calc R . .
C84 C 0.5188(3) 0.4510(5) 0.7846(6) 0.043(2) Uani 1 1 d . . .
H84C H 0.5002 0.4168 0.8213 0.052 Uiso 1 1 calc R . .
C85 C 0.5003(3) 0.5179(5) 0.7457(6) 0.040(2) Uani 1 1 d . . .
H85A H 0.4689 0.5292 0.7545 0.049 Uiso 1 1 calc R . .
C86 C 0.5276(3) 0.5687(5) 0.6938(6) 0.037(2) Uani 1 1 d . . .
H86C H 0.5146 0.6148 0.6673 0.044 Uiso 1 1 calc R . .
C101 C 0.5826(3) 0.6591(4) 0.8516(6) 0.041(2) Uani 1 1 d . . .
H10A H 0.5934 0.6855 0.9094 0.062 Uiso 1 1 calc R . .
H10B H 0.5983 0.6087 0.8446 0.062 Uiso 1 1 calc R . .
H10C H 0.5496 0.6502 0.8563 0.062 Uiso 1 1 calc R . .
C201 C 0.7162(4) 0.7500 0.5976(8) 0.026(3) Uani 1 2 d S . .
C202 C 0.7976(4) 0.7500 0.6772(8) 0.031(3) Uani 1 2 d S . .
C203 C 0.8207(3) 0.6758(5) 0.6401(6) 0.044(2) Uani 1 1 d . . .
H20A H 0.8226 0.6779 0.5704 0.066 Uiso 1 1 calc R . .
H20B H 0.8028 0.6298 0.6592 0.066 Uiso 1 1 calc R . .
H20C H 0.8515 0.6719 0.6670 0.066 Uiso 1 1 calc R . .
C204 C 0.7934(4) 0.7500 0.7863(7) 0.034(3) Uani 1 2 d S . .
H20D H 0.7772 0.7042 0.8065 0.051 Uiso 1 1 d R . .
H20E H 0.8233 0.7500 0.8140 0.051 Uiso 1 2 d SR . .
C301 C 0.6107(4) 0.7500 0.4334(8) 0.025(3) Uani 1 2 d S . .
C302 C 0.5256(4) 0.7500 0.3753(8) 0.033(3) Uani 1 2 d S . .
C303 C 0.5224(4) 0.7500 0.2660(8) 0.038(3) Uani 1 2 d S . .
H30A H 0.5372 0.7958 0.2413 0.058 Uiso 1 1 d R . .
H30C H 0.4910 0.7500 0.2471 0.058 Uiso 1 2 d SR . .
C304 C 0.5056(3) 0.8237(5) 0.4194(6) 0.047(2) Uani 1 1 d . . .
H30D H 0.5084 0.8210 0.4890 0.071 Uiso 1 1 calc R . .
H30E H 0.4734 0.8281 0.4019 0.071 Uiso 1 1 calc R . .
H30F H 0.5222 0.8696 0.3958 0.071 Uiso 1 1 calc R . .
C601 C 0.3130(11) 0.2500 0.8318(17) 0.173(12) Uani 1 2 d SD . .
H60I H 0.3303 0.2500 0.7712 0.208 Uiso 1 2 calc SR . .
H60J H 0.2798 0.2500 0.8193 0.208 Uiso 1 2 calc SR . .
C602 C 0.3283(9) 0.3156(9) 0.9019(16) 0.46(4) Uani 1 1 d D . .
H60L H 0.3031 0.3526 0.9156 0.551 Uiso 1 1 calc R . .
H60S H 0.3399 0.2936 0.9626 0.551 Uiso 1 1 calc R . .
C603 C 0.3654(8) 0.3539(15) 0.846(2) 0.30(2) Uani 1 1 d D . .
H60G H 0.3570 0.3684 0.7802 0.361 Uiso 1 1 calc R . .
H60H H 0.3951 0.3263 0.8485 0.361 Uiso 1 1 calc R . .
C604 C 0.3594(6) 0.430(2) 0.9303(18) 0.48(4) Uani 1 1 d D . .
H60O H 0.3331 0.4641 0.9160 0.571 Uiso 1 1 calc R . .
H60P H 0.3570 0.4096 0.9963 0.571 Uiso 1 1 calc R . .
C605 C 0.4002(6) 0.4656(11) 0.9133(12) 0.161(9) Uani 1 1 d . . .
H60C H 0.4026 0.4781 0.8446 0.194 Uiso 1 1 calc R . .
H60D H 0.4253 0.4294 0.9299 0.194 Uiso 1 1 calc R . .
C606 C 0.4051(8) 0.5416(16) 0.9718(13) 0.190(11) Uani 1 1 d . . .
H60A H 0.4049 0.5252 1.0395 0.228 Uiso 1 1 calc R . .
H60B H 0.3764 0.5711 0.9615 0.228 Uiso 1 1 calc R . .
C607 C 0.4471(8) 0.608(2) 0.9624(12) 0.210(13) Uani 1 1 d . . .
H60E H 0.4748 0.5822 0.9881 0.252 Uiso 1 1 calc R . .
H60F H 0.4524 0.6152 0.8933 0.252 Uiso 1 1 calc R . .
C608 C 0.4454(10) 0.6832(13) 1.0032(11) 0.251(16) Uani 1 1 d D . .
H60M H 0.4580 0.6802 1.0686 0.301 Uiso 1 1 calc R . .
H60N H 0.4130 0.6990 1.0087 0.301 Uiso 1 1 calc R . .
C609 C 0.4720(11) 0.7500 0.947(4) 0.34(3) Uani 1 2 d S . .
H60Q H 0.4569 0.7990 0.9359 0.411 Uiso 0.50 1 d PR . .
H60R H 0.4842 0.7282 0.8893 0.411 Uiso 0.50 1 d PR . .
C610 C 0.5071(6) 0.7500 1.0280(10) 0.090(6) Uani 1 2 d SD . .
H61D H 0.5328 0.7840 1.0108 0.135 Uiso 0.50 1 calc PR . .
H61E H 0.5182 0.6965 1.0384 0.135 Uiso 0.50 1 calc PR . .
H61F H 0.4928 0.7695 1.0866 0.135 Uiso 0.50 1 calc PR . .
C500 C 0.3421(10) 0.7500 0.434(3) 0.108(11) Uani 0.705(10) 2 d SP . 1
H50B H 0.3578 0.7500 0.3719 0.130 Uiso 0.705(10) 2 calc SPR . 1
H50A H 0.3661 0.7500 0.4841 0.130 Uiso 0.705(10) 2 calc SPR . 1
Cl2 Cl 0.31318(18) 0.6645(2) 0.4438(3) 0.088(2) Uani 0.705(10) 1 d PD . 1
C400 C 0.3441(13) 0.7500 0.474(3) 0.36(15) Uani 0.295(10) 2 d SPD . 2
H40A H 0.3512 0.7954 0.5113 0.433 Uiso 0.295(10) 1 d PR . 2
Cl3 Cl 0.3775(6) 0.7500 0.3691(11) 0.095(7) Uani 0.295(10) 2 d SPD . 2
Cl4 Cl 0.2849(11) 0.7500 0.452(2) 0.41(5) Uani 0.295(10) 2 d SPD . 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'
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 177.6(5) . . ?
C301 Fe1 N3 84.6(4) . . ?
C201 Fe1 N3 93.0(4) . . ?
C301 Fe1 N2 87.24(16) . . ?
C201 Fe1 N2 92.75(16) . . ?
N3 Fe1 N2 89.46(17) . . ?
C301 Fe1 N2 87.24(16) . 7_575 ?
C201 Fe1 N2 92.75(16) . 7_575 ?
N3 Fe1 N2 89.46(17) . 7_575 ?
N2 Fe1 N2 174.4(3) . 7_575 ?
C301 Fe1 N1 100.7(4) . . ?
C201 Fe1 N1 81.7(4) . . ?
N3 Fe1 N1 174.7(3) . . ?
N2 Fe1 N1 90.80(17) . . ?
N2 Fe1 N1 90.80(17) 7_575 . ?
C2 N1 C2 106.7(8) 7_575 . ?
C2 N1 Fe1 123.3(4) 7_575 . ?
C2 N1 Fe1 123.3(4) . . ?
C7 N2 C4 106.2(6) . . ?
C7 N2 Fe1 124.0(5) . . ?
C4 N2 Fe1 123.2(5) . . ?
C9 N3 C9 105.2(8) 7_575 . ?
C9 N3 Fe1 126.1(4) 7_575 . ?
C9 N3 Fe1 126.1(4) . . ?
C301 N4 C302 168.8(11) . . ?
C201 N5 C202 171.9(10) . . ?
O3 Cl1 O2 113.8(4) . 7_575 ?
O3 Cl1 O2 113.8(4) . . ?
O2 Cl1 O2 112.5(6) 7_575 . ?
O3 Cl1 O1 105.7(7) . . ?
O2 Cl1 O1 104.9(5) 7_575 . ?
O2 Cl1 O1 104.9(4) . . ?
C1 C1 C2 107.2(4) 7_575 . ?
C1 C1 C11 124.8(4) 7_575 . ?
C2 C1 C11 127.9(6) . . ?
N1 C2 C3 122.2(6) . . ?
N1 C2 C1 109.3(6) . . ?
C3 C2 C1 128.3(7) . . ?
C2 C3 C4 123.5(7) . . ?
C2 C3 C31 119.4(7) . . ?
C4 C3 C31 117.0(6) . . ?
N2 C4 C3 122.6(7) . . ?
N2 C4 C5 108.9(6) . . ?
C3 C4 C5 128.4(7) . . ?
C6 C5 C4 107.9(6) . . ?
C6 C5 C51 124.7(7) . . ?
C4 C5 C51 127.3(7) . . ?
C5 C6 C7 106.6(6) . . ?
C5 C6 C61 125.7(7) . . ?
C7 C6 C61 127.5(7) . . ?
N2 C7 C8 121.0(7) . . ?
N2 C7 C6 110.0(6) . . ?
C8 C7 C6 128.6(7) . . ?
C9 C8 C7 122.9(7) . . ?
C9 C8 C81 117.8(7) . . ?
C7 C8 C81 119.2(7) . . ?
N3 C9 C8 121.6(7) . . ?
N3 C9 C10 110.6(6) . . ?
C8 C9 C10 127.2(7) . . ?
C10 C10 C9 106.3(4) 7_575 . ?
C10 C10 C101 125.0(4) 7_575 . ?
C9 C10 C101 128.5(6) . . ?
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 119.3(7) . . ?
C36 C31 C3 119.9(7) . . ?
C32 C31 C3 120.8(7) . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 119.5(8) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 121.0(8) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C34 C35 C36 119.7(8) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C35 C36 C31 120.2(8) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
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 118.6(7) . . ?
C86 C81 C8 120.1(7) . . ?
C82 C81 C8 121.2(7) . . ?
C83 C82 C81 119.9(7) . . ?
C83 C82 H82C 120.0 . . ?
C81 C82 H82C 120.0 . . ?
C84 C83 C82 120.4(8) . . ?
C84 C83 H83C 119.8 . . ?
C82 C83 H83C 119.8 . . ?
C83 C84 C85 120.4(8) . . ?
C83 C84 H84C 119.8 . . ?
C85 C84 H84C 119.8 . . ?
C84 C85 C86 120.0(8) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C85 C86 C81 120.7(7) . . ?
C85 C86 H86C 119.6 . . ?
C81 C86 H86C 119.6 . . ?
C10 C101 H10A 109.5 . . ?
C10 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C10 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N5 C201 Fe1 171.7(10) . . ?
N5 C202 C203 106.7(6) . . ?
N5 C202 C203 106.7(6) . 7_575 ?
C203 C202 C203 112.1(9) . 7_575 ?
N5 C202 C204 107.0(9) . . ?
C203 C202 C204 112.0(6) . . ?
C203 C202 C204 112.0(6) 7_575 . ?
C202 C203 H20A 109.5 . . ?
C202 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C202 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C202 C204 H20D 109.6 . . ?
C202 C204 H20E 109.4 . . ?
H20D C204 H20E 109.4 . . ?
N4 C301 Fe1 168.9(10) . . ?
N4 C302 C304 106.4(6) . 7_575 ?
N4 C302 C304 106.4(6) . . ?
C304 C302 C304 111.8(9) 7_575 . ?
N4 C302 C303 106.7(9) . . ?
C304 C302 C303 112.5(6) 7_575 . ?
C304 C302 C303 112.5(6) . . ?
C302 C303 H30A 109.5 . . ?
C302 C303 H30C 109.5 . . ?
H30A C303 H30C 109.4 . . ?
C302 C304 H30D 109.5 . . ?
C302 C304 H30E 109.5 . . ?
H30D C304 H30E 109.5 . . ?
C302 C304 H30F 109.5 . . ?
H30D C304 H30F 109.5 . . ?
H30E C304 H30F 109.5 . . ?
C602 C601 C602 92.1(17) . 7_565 ?
C602 C601 H60I 113.3 . . ?
C602 C601 H60I 113.3 7_565 . ?
C602 C601 H60J 113.3 . . ?
C602 C601 H60J 113.3 7_565 . ?
H60I C601 H60J 110.6 . . ?
C603 C602 C601 101.2(19) . . ?
C603 C602 H60L 111.5 . . ?
C601 C602 H60L 111.5 . . ?
C603 C602 H60S 111.5 . . ?
C601 C602 H60S 111.5 . . ?
H60L C602 H60S 109.3 . . ?
C602 C603 C604 84.1(13) . . ?
C602 C603 H60G 114.6 . . ?
C604 C603 H60G 114.6 . . ?
C602 C603 H60H 114.6 . . ?
C604 C603 H60H 114.6 . . ?
H60G C603 H60H 111.7 . . ?
C605 C604 C603 97(2) . . ?
C605 C604 H60O 112.3 . . ?
C603 C604 H60O 112.3 . . ?
C605 C604 H60P 112.3 . . ?
C603 C604 H60P 112.3 . . ?
H60O C604 H60P 109.9 . . ?
C604 C605 C606 112(2) . . ?
C604 C605 H60C 109.3 . . ?
C606 C605 H60C 109.3 . . ?
C604 C605 H60D 109.3 . . ?
C606 C605 H60D 109.3 . . ?
H60C C605 H60D 108.0 . . ?
C605 C606 C607 126.4(17) . . ?
C605 C606 H60A 105.7 . . ?
C607 C606 H60A 105.7 . . ?
C605 C606 H60B 105.7 . . ?
C607 C606 H60B 105.7 . . ?
H60A C606 H60B 106.2 . . ?
C608 C607 C606 124(2) . . ?
C608 C607 H60E 106.3 . . ?
C606 C607 H60E 106.4 . . ?
C608 C607 H60F 106.4 . . ?
C606 C607 H60F 106.4 . . ?
H60E C607 H60F 106.4 . . ?
C607 C608 C609 116(3) . . ?
C607 C608 H60M 108.3 . . ?
C609 C608 H60M 108.3 . . ?
C607 C608 H60N 108.3 . . ?
C609 C608 H60N 108.3 . . ?
H60M C608 H60N 107.4 . . ?
C610 C609 C608 88(3) . 7_575 ?
C610 C609 C608 88(3) . . ?
C608 C609 C608 92(3) 7_575 . ?
C610 C609 H60Q 115.6 . . ?
C608 C609 H60Q 39.5 7_575 . ?
C608 C609 H60Q 118.6 . . ?
C610 C609 H60R 112.0 . . ?
C608 C609 H60R 151.4 7_575 . ?
C608 C609 H60R 108.8 . . ?
H60Q C609 H60R 111.8 . . ?
C609 C610 H61D 109.5 . . ?
C609 C610 H61E 109.5 . . ?
H61D C610 H61E 109.5 . . ?
C609 C610 H61F 109.5 . . ?
H61D C610 H61F 109.5 . . ?
H61E C610 H61F 109.5 . . ?
Cl2 C500 Cl2 119.1(17) . 7_575 ?
Cl2 C500 H50B 107.5 . . ?
Cl2 C500 H50B 107.5 7_575 . ?
Cl2 C500 H50A 107.5 . . ?
Cl2 C500 H50A 107.5 7_575 . ?
H50B C500 H50A 107.0 . . ?
Cl2 C500 H40A 122.0 . . ?
Cl2 C500 H40A 62.8 7_575 . ?
H50B C500 H40A 127.9 . . ?
H50A C500 H40A 45.6 . . ?
Cl4 C400 Cl3 114(2) . . ?
Cl4 C400 H40A 107.9 . . ?
Cl3 C400 H40A 109.7 . . ?
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 1.909(12) . ?
Fe1 C201 1.947(13) . ?
Fe1 N3 1.967(9) . ?
Fe1 N2 1.978(5) . ?
Fe1 N2 1.978(5) 7_575 ?
Fe1 N1 1.997(8) . ?
O1 Cl1 1.488(11) . ?
O2 Cl1 1.403(6) . ?
O3 Cl1 1.396(8) . ?
N1 C2 1.385(8) 7_575 ?
N1 C2 1.385(8) . ?
N2 C7 1.386(9) . ?
N2 C4 1.392(9) . ?
N3 C9 1.378(8) 7_575 ?
N3 C9 1.378(8) . ?
N4 C301 1.156(12) . ?
N4 C302 1.481(14) . ?
N5 C201 1.163(12) . ?
N5 C202 1.477(14) . ?
Cl1 O2 1.403(6) 7_575 ?
C1 C1 1.366(14) 7_575 ?
C1 C2 1.451(10) . ?
C1 C11 1.504(10) . ?
C2 C3 1.388(10) . ?
C3 C4 1.396(10) . ?
C3 C31 1.509(10) . ?
C4 C5 1.445(10) . ?
C5 C6 1.366(10) . ?
C5 C51 1.512(10) . ?
C6 C7 1.441(10) . ?
C6 C61 1.500(10) . ?
C7 C8 1.414(10) . ?
C8 C9 1.397(10) . ?
C8 C81 1.493(10) . ?
C9 C10 1.447(10) . ?
C10 C10 1.375(14) 7_575 ?
C10 C101 1.506(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 C36 1.385(10) . ?
C31 C32 1.390(11) . ?
C32 C33 1.390(11) . ?
C32 H32A 0.9500 . ?
C33 C34 1.366(11) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(10) . ?
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 1.387(10) . ?
C81 C82 1.409(10) . ?
C82 C83 1.384(10) . ?
C82 H82C 0.9500 . ?
C83 C84 1.375(11) . ?
C83 H83C 0.9500 . ?
C84 C85 1.376(11) . ?
C84 H84C 0.9500 . ?
C85 C86 1.385(10) . ?
C85 H85A 0.9500 . ?
C86 H86C 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C202 C203 1.528(9) . ?
C202 C203 1.528(9) 7_575 ?
C202 C204 1.534(15) . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C204 H20D 0.9585 . ?
C204 H20E 0.9587 . ?
C302 C304 1.520(9) 7_575 ?
C302 C304 1.520(9) . ?
C302 C303 1.534(15) . ?
C303 H30A 0.9580 . ?
C303 H30C 0.9582 . ?
C304 H30D 0.9800 . ?
C304 H30E 0.9800 . ?
C304 H30F 0.9800 . ?
C601 C602 1.556(16) . ?
C601 C602 1.556(16) 7_565 ?
C601 H60I 0.9900 . ?
C601 H60J 0.9900 . ?
C602 C603 1.490(19) . ?
C602 H60L 0.9900 . ?
C602 H60S 0.9900 . ?
C603 C604 1.76(4) . ?
C603 H60G 0.9900 . ?
C603 H60H 0.9900 . ?
C604 C605 1.36(2) . ?
C604 H60O 0.9900 . ?
C604 H60P 0.9900 . ?
C605 C606 1.54(3) . ?
C605 H60C 0.9900 . ?
C605 H60D 0.9900 . ?
C606 C607 1.67(3) . ?
C606 H60A 0.9900 . ?
C606 H60B 0.9900 . ?
C607 C608 1.41(3) . ?
C607 H60E 0.9900 . ?
C607 H60F 0.9900 . ?
C608 C609 1.59(3) . ?
C608 H60M 0.9900 . ?
C608 H60N 0.9900 . ?
C609 C610 1.53(5) . ?
C609 C608 1.59(3) 7_575 ?
C609 H60Q 0.9601 . ?
C609 H60R 0.9600 . ?
C610 H61D 0.9800 . ?
C610 H61E 0.9800 . ?
C610 H61F 0.9800 . ?
C500 Cl2 1.693(15) . ?
C500 Cl2 1.693(15) 7_575 ?
C500 H50B 0.9900 . ?
C500 H50A 0.9900 . ?
C500 H40A 1.3542 . ?
C400 Cl4 1.76(2) . ?
C400 Cl3 1.76(2) . ?
C400 H40A 0.9600 . ?
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 106.2(6) . . . 7_575 ?
C201 Fe1 N1 C2 -73.8(6) . . . 7_575 ?
N3 Fe1 N1 C2 -73.8(6) . . . 7_575 ?
N2 Fe1 N1 C2 -166.5(7) . . . 7_575 ?
N2 Fe1 N1 C2 18.9(7) 7_575 . . 7_575 ?
C301 Fe1 N1 C2 -106.2(6) . . . . ?
C201 Fe1 N1 C2 73.8(6) . . . . ?
N3 Fe1 N1 C2 73.8(6) . . . . ?
N2 Fe1 N1 C2 -18.9(7) . . . . ?
N2 Fe1 N1 C2 166.5(7) 7_575 . . . ?
C301 Fe1 N2 C7 -62.2(6) . . . . ?
C201 Fe1 N2 C7 115.4(6) . . . . ?
N3 Fe1 N2 C7 22.5(6) . . . . ?
N2 Fe1 N2 C7 -56(4) 7_575 . . . ?
N1 Fe1 N2 C7 -162.9(6) . . . . ?
C301 Fe1 N2 C4 85.5(6) . . . . ?
C201 Fe1 N2 C4 -96.9(6) . . . . ?
N3 Fe1 N2 C4 170.2(6) . . . . ?
N2 Fe1 N2 C4 91(4) 7_575 . . . ?
N1 Fe1 N2 C4 -15.1(6) . . . . ?
C301 Fe1 N3 C9 -100.5(7) . . . 7_575 ?
C201 Fe1 N3 C9 79.5(7) . . . 7_575 ?
N2 Fe1 N3 C9 172.2(7) . . . 7_575 ?
N2 Fe1 N3 C9 -13.2(7) 7_575 . . 7_575 ?
N1 Fe1 N3 C9 79.5(7) . . . 7_575 ?
C301 Fe1 N3 C9 100.5(7) . . . . ?
C201 Fe1 N3 C9 -79.5(7) . . . . ?
N2 Fe1 N3 C9 13.2(7) . . . . ?
N2 Fe1 N3 C9 -172.2(7) 7_575 . . . ?
N1 Fe1 N3 C9 -79.5(7) . . . . ?
C2 N1 C2 C3 -171.0(5) 7_575 . . . ?
Fe1 N1 C2 C3 36.8(10) . . . . ?
C2 N1 C2 C1 5.8(10) 7_575 . . . ?
Fe1 N1 C2 C1 -146.3(5) . . . . ?
C1 C1 C2 N1 -3.6(7) 7_575 . . . ?
C11 C1 C2 N1 172.7(7) . . . . ?
C1 C1 C2 C3 173.0(7) 7_575 . . . ?
C11 C1 C2 C3 -10.7(13) . . . . ?
N1 C2 C3 C4 -17.0(12) . . . . ?
C1 C2 C3 C4 166.8(7) . . . . ?
N1 C2 C3 C31 163.4(7) . . . . ?
C1 C2 C3 C31 -12.8(12) . . . . ?
C7 N2 C4 C3 -170.8(7) . . . . ?
Fe1 N2 C4 C3 36.7(9) . . . . ?
C7 N2 C4 C5 5.6(8) . . . . ?
Fe1 N2 C4 C5 -146.9(5) . . . . ?
C2 C3 C4 N2 -22.0(11) . . . . ?
C31 C3 C4 N2 157.6(7) . . . . ?
C2 C3 C4 C5 162.3(7) . . . . ?
C31 C3 C4 C5 -18.1(11) . . . . ?
N2 C4 C5 C6 -3.4(8) . . . . ?
C3 C4 C5 C6 172.7(7) . . . . ?
N2 C4 C5 C51 172.0(7) . . . . ?
C3 C4 C5 C51 -11.9(13) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C51 C5 C6 C7 -175.8(7) . . . . ?
C4 C5 C6 C61 175.1(7) . . . . ?
C51 C5 C6 C61 -0.4(12) . . . . ?
C4 N2 C7 C8 167.2(6) . . . . ?
Fe1 N2 C7 C8 -40.6(9) . . . . ?
C4 N2 C7 C6 -5.9(7) . . . . ?
Fe1 N2 C7 C6 146.4(5) . . . . ?
C5 C6 C7 N2 3.8(8) . . . . ?
C61 C6 C7 N2 -171.4(7) . . . . ?
C5 C6 C7 C8 -168.5(7) . . . . ?
C61 C6 C7 C8 16.2(12) . . . . ?
N2 C7 C8 C9 19.0(10) . . . . ?
C6 C7 C8 C9 -169.4(7) . . . . ?
N2 C7 C8 C81 -163.9(6) . . . . ?
C6 C7 C8 C81 7.7(11) . . . . ?
C9 N3 C9 C8 162.8(5) 7_575 . . . ?
Fe1 N3 C9 C8 -34.7(11) . . . . ?
C9 N3 C9 C10 -9.1(10) 7_575 . . . ?
Fe1 N3 C9 C10 153.4(6) . . . . ?
C7 C8 C9 N3 19.6(11) . . . . ?
C81 C8 C9 N3 -157.5(7) . . . . ?
C7 C8 C9 C10 -169.9(7) . . . . ?
C81 C8 C9 C10 13.0(11) . . . . ?
N3 C9 C10 C10 5.8(6) . . . 7_575 ?
C8 C9 C10 C10 -165.6(6) . . . 7_575 ?
N3 C9 C10 C101 -169.7(7) . . . . ?
C8 C9 C10 C101 18.9(12) . . . . ?
C2 C3 C31 C36 118.5(8) . . . . ?
C4 C3 C31 C36 -61.1(9) . . . . ?
C2 C3 C31 C32 -61.8(10) . . . . ?
C4 C3 C31 C32 118.5(8) . . . . ?
C36 C31 C32 C33 1.6(11) . . . . ?
C3 C31 C32 C33 -178.0(7) . . . . ?
C31 C32 C33 C34 -1.4(11) . . . . ?
C32 C33 C34 C35 -0.2(12) . . . . ?
C33 C34 C35 C36 1.5(12) . . . . ?
C34 C35 C36 C31 -1.2(11) . . . . ?
C32 C31 C36 C35 -0.3(11) . . . . ?
C3 C31 C36 C35 179.3(7) . . . . ?
C9 C8 C81 C86 59.3(10) . . . . ?
C7 C8 C81 C86 -117.9(8) . . . . ?
C9 C8 C81 C82 -116.5(8) . . . . ?
C7 C8 C81 C82 66.2(10) . . . . ?
C86 C81 C82 C83 -1.0(11) . . . . ?
C8 C81 C82 C83 174.9(7) . . . . ?
C81 C82 C83 C84 -0.2(12) . . . . ?
C82 C83 C84 C85 1.4(13) . . . . ?
C83 C84 C85 C86 -1.3(13) . . . . ?
C84 C85 C86 C81 0.1(12) . . . . ?
C82 C81 C86 C85 1.1(11) . . . . ?
C8 C81 C86 C85 -174.9(7) . . . . ?
C202 N5 C201 Fe1 0.000(19) . . . . ?
C301 Fe1 C201 N5 180.000(14) . . . . ?
N3 Fe1 C201 N5 180.000(8) . . . . ?
N2 Fe1 C201 N5 90.40(17) . . . . ?
N2 Fe1 C201 N5 -90.40(17) 7_575 . . . ?
N1 Fe1 C201 N5 0.000(8) . . . . ?
C201 N5 C202 C203 -60.0(6) . . . . ?
C201 N5 C202 C203 60.0(6) . . . 7_575 ?
C201 N5 C202 C204 180.000(11) . . . . ?
C302 N4 C301 Fe1 0.000(9) . . . . ?
C201 Fe1 C301 N4 0.00(2) . . . . ?
N3 Fe1 C301 N4 0.000(5) . . . . ?
N2 Fe1 C301 N4 89.71(17) . . . . ?
N2 Fe1 C301 N4 -89.71(17) 7_575 . . . ?
N1 Fe1 C301 N4 180.000(5) . . . . ?
C301 N4 C302 C304 -59.7(6) . . . 7_575 ?
C301 N4 C302 C304 59.7(6) . . . . ?
C301 N4 C302 C303 180.000(5) . . . . ?
C602 C601 C602 C603 115.9(17) 7_565 . . . ?
C601 C602 C603 C604 165.3(15) . . . . ?
C602 C603 C604 C605 162.5(18) . . . . ?
C603 C604 C605 C606 175.5(15) . . . . ?
C604 C605 C606 C607 -172.7(17) . . . . ?
C605 C606 C607 C608 166.7(18) . . . . ?
C606 C607 C608 C609 -149(2) . . . . ?
C607 C608 C609 C610 -109(3) . . . . ?
C607 C608 C609 C608 163(2) . . . 7_575 ?
