#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/04/4310450.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_4310450
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         520-621-9300
_publ_contact_author_name        'Liliya Yatsunyk'
_publ_contact_author_phone       520-621-9697
_publ_section_title
;
 Structural, NMR, and EPR Studies of S=1/2 and S=3/2 Fe(III)
 Bis(4-Cyanopyridine) Complexes of Dodecasubstituted Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              757
_journal_page_last               777
_journal_paper_doi               10.1021/ic035010q
_journal_volume                  43
_journal_year                    2004
_chemical_formula_analytical     'Fe N8 C64 H52'
_chemical_formula_iupac          '[Fe N8 C64 H52](Cl O4) * (C H Cl3)'
_chemical_formula_structural
; 
[Fe (N4 C52 H44) (N4 C12 H8)]+ (Cl O4)- (C H Cl3) 
;
_chemical_formula_sum            'C65 H53 Cl4 Fe N8 O4'
_chemical_formula_weight         1207.80
_chemical_name_common            '[FeOMTPP(4-CNPy)2]ClO4'
_chemical_name_systematic
; 
 bis{4-cyanopyridine}octamethyltetraphenylporphinato 
Iron(III) perchlorate 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.505(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7529(16)
_cell_length_b                   23.115(3)
_cell_length_c                   17.3580(19)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      21.4345
_cell_measurement_theta_min      2.248
_cell_volume                     5854.2(12)
_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  'Brucker SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Brucker SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68928
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 1818
_diffrn_standards_number         79
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12736
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0555
_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)+(0.0652P)²+2.9656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                7641
_reflns_number_total             12736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035010qsi20030827_074728.cif
_cod_data_source_block           sad2
_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.

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        5854.2(11)
_cod_original_sg_symbol_Hall     P2(1)/n
_cod_database_code               4310450
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_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 0.61219(3) 0.366430(17) 0.75575(2) 0.01966(11) Uani 1 1 d . . .
N1 N 0.59778(15) 0.36290(10) 0.86727(13) 0.0211(5) Uani 1 1 d . . .
N2 N 0.69915(16) 0.43091(10) 0.77658(14) 0.0234(5) Uani 1 1 d . . .
N3 N 0.61950(16) 0.37219(10) 0.64328(13) 0.0221(5) Uani 1 1 d . . .
N4 N 0.53495(15) 0.29684(10) 0.73576(13) 0.0208(5) Uani 1 1 d . . .
N5 N 0.49009(16) 0.42333(10) 0.73848(14) 0.0259(6) Uani 1 1 d . . .
N6 N 0.1967(3) 0.56075(18) 0.6829(2) 0.0785(12) Uani 1 1 d . . .
N7 N 0.73174(17) 0.30284(11) 0.76736(14) 0.0298(6) Uani 1 1 d . . .
N8 N 0.9174(3) 0.1121(2) 0.7131(3) 0.1026(17) Uani 1 1 d . . .
C1 C 0.52261(18) 0.33746(12) 0.89353(16) 0.0215(6) Uani 1 1 d . . .
C2 C 0.5020(2) 0.36839(13) 0.96177(17) 0.0271(7) Uani 1 1 d . . .
C3 C 0.5691(2) 0.40859(13) 0.98018(17) 0.0269(7) Uani 1 1 d . . .
C4 C 0.62954(19) 0.40486(12) 0.92131(16) 0.0236(6) Uani 1 1 d . . .
C5 C 0.7098(2) 0.43624(12) 0.91778(17) 0.0256(7) Uani 1 1 d . . .
C6 C 0.7484(2) 0.44264(12) 0.84974(18) 0.0253(7) Uani 1 1 d . . .
C7 C 0.8349(2) 0.46872(13) 0.84074(19) 0.0284(7) Uani 1 1 d . . .
C8 C 0.8344(2) 0.47810(12) 0.76313(19) 0.0295(7) Uani 1 1 d . . .
C9 C 0.7488(2) 0.45523(12) 0.72294(18) 0.0249(7) Uani 1 1 d . . .
C10 C 0.7156(2) 0.45792(12) 0.64354(18) 0.0262(7) Uani 1 1 d . . .
C11 C 0.6459(2) 0.42191(12) 0.60737(17) 0.0247(7) Uani 1 1 d . . .
C12 C 0.6015(2) 0.42329(13) 0.52769(17) 0.0278(7) Uani 1 1 d . . .
C13 C 0.5543(2) 0.37272(13) 0.51354(17) 0.0268(7) Uani 1 1 d . . .
C14 C 0.56797(19) 0.33986(13) 0.58541(17) 0.0228(6) Uani 1 1 d . . .
C15 C 0.54168(19) 0.28266(12) 0.59764(17) 0.0227(6) Uani 1 1 d . . .
C16 C 0.53772(18) 0.26059(12) 0.67227(16) 0.0205(6) Uani 1 1 d . . .
C17 C 0.52146(19) 0.20181(12) 0.69342(17) 0.0244(7) Uani 1 1 d . . .
C18 C 0.49855(19) 0.20335(12) 0.76724(17) 0.0234(6) Uani 1 1 d . . .
C19 C 0.50550(18) 0.26278(12) 0.79266(17) 0.0210(6) Uani 1 1 d . . .
C20 C 0.48388(19) 0.28601(12) 0.86227(17) 0.0234(6) Uani 1 1 d . . .
C21 C 0.4210(2) 0.35902(15) 1.0034(2) 0.0404(9) Uani 1 1 d . . .
H21A H 0.4105 0.3939 1.0330 0.061 Uiso 1 1 calc R . .
H21B H 0.4331 0.3262 1.0391 0.061 Uiso 1 1 calc R . .
H21C H 0.3666 0.3509 0.9653 0.061 Uiso 1 1 calc R . .
C31 C 0.5745(2) 0.44950(14) 1.04792(18) 0.0370(8) Uani 1 1 d . . .
H31A H 0.5145 0.4519 1.0655 0.056 Uiso 1 1 calc R . .
H31B H 0.5925 0.4880 1.0318 0.056 Uiso 1 1 calc R . .
H31C H 0.6201 0.4354 1.0906 0.056 Uiso 1 1 calc R . .
C51 C 0.7541(2) 0.46744(14) 0.98937(19) 0.0324(8) Uani 1 1 d . . .
C52 C 0.7898(2) 0.43645(17) 1.05591(19) 0.0424(9) Uani 1 1 d . . .
H52A H 0.7876 0.3954 1.0554 0.051 Uiso 1 1 calc R . .
C53 C 0.8281(3) 0.4652(2) 1.1224(2) 0.0591(12) Uani 1 1 d . . .
H53A H 0.8527 0.4439 1.1674 0.071 Uiso 1 1 calc R . .
C54 C 0.8309(3) 0.5248(2) 1.1237(3) 0.0713(15) Uani 1 1 d . . .
H54A H 0.8564 0.5445 1.1699 0.086 Uiso 1 1 calc R . .
C55 C 0.7967(3) 0.5558(2) 1.0580(3) 0.0651(13) Uani 1 1 d . . .
H55A H 0.7991 0.5969 1.0588 0.078 Uiso 1 1 calc R . .
C56 C 0.7588(2) 0.52714(15) 0.9909(2) 0.0449(9) Uani 1 1 d . . .
H56A H 0.7358 0.5487 0.9456 0.054 Uiso 1 1 calc R . .
C71 C 0.9155(2) 0.47976(15) 0.9034(2) 0.0387(8) Uani 1 1 d . . .
H71A H 0.9726 0.4723 0.8825 0.058 Uiso 1 1 calc R . .
H71B H 0.9119 0.4540 0.9477 0.058 Uiso 1 1 calc R . .
H71C H 0.9145 0.5201 0.9206 0.058 Uiso 1 1 calc R . .
C81 C 0.9131(2) 0.50282(15) 0.7277(2) 0.0436(9) Uani 1 1 d . . .
H81A H 0.9619 0.5148 0.7693 0.065 Uiso 1 1 calc R . .
H81B H 0.8920 0.5364 0.6955 0.065 Uiso 1 1 calc R . .
H81C H 0.9368 0.4734 0.6953 0.065 Uiso 1 1 calc R . .
C101 C 0.7586(2) 0.50024(13) 0.59427(18) 0.0317(7) Uani 1 1 d . . .
C102 C 0.7420(3) 0.55863(14) 0.5997(2) 0.0455(10) Uani 1 1 d . . .
H10A H 0.7034 0.5722 0.6351 0.055 Uiso 1 1 calc R . .
C103 C 0.7812(3) 0.59778(17) 0.5538(2) 0.0612(12) Uani 1 1 d . . .
H10B H 0.7688 0.6379 0.5577 0.073 Uiso 1 1 calc R . .
C104 C 0.8375(3) 0.57917(18) 0.5032(2) 0.0630(13) Uani 1 1 d . . .
H10C H 0.8648 0.6062 0.4725 0.076 Uiso 1 1 calc R . .
C105 C 0.8544(3) 0.52108(19) 0.4971(2) 0.0573(11) Uani 1 1 d . . .
H10D H 0.8935 0.5079 0.4618 0.069 Uiso 1 1 calc R . .
C106 C 0.8149(2) 0.48152(16) 0.5420(2) 0.0433(9) Uani 1 1 d . . .
H10E H 0.8264 0.4414 0.5370 0.052 Uiso 1 1 calc R . .
C121 C 0.6016(3) 0.47164(15) 0.46941(19) 0.0411(9) Uani 1 1 d . . .
H12A H 0.5462 0.4692 0.4307 0.062 Uiso 1 1 calc R . .
H12B H 0.6559 0.4682 0.4433 0.062 Uiso 1 1 calc R . .
H12C H 0.6029 0.5089 0.4964 0.062 Uiso 1 1 calc R . .
C131 C 0.4951(2) 0.35714(15) 0.43825(19) 0.0411(9) Uani 1 1 d . . .
H13A H 0.4738 0.3926 0.4103 0.062 Uiso 1 1 calc R . .
H13B H 0.4422 0.3347 0.4493 0.062 Uiso 1 1 calc R . .
H13C H 0.5308 0.3340 0.4061 0.062 Uiso 1 1 calc R . .
C151 C 0.5136(2) 0.24465(13) 0.52900(17) 0.0278(7) Uani 1 1 d . . .
C152 C 0.5755(2) 0.22902(14) 0.47989(19) 0.0361(8) Uani 1 1 d . . .
H15A H 0.6371 0.2421 0.4904 0.043 Uiso 1 1 calc R . .
C153 C 0.5480(3) 0.19434(15) 0.4154(2) 0.0482(10) Uani 1 1 d . . .
H15B H 0.5906 0.1841 0.3817 0.058 Uiso 1 1 calc R . .
C154 C 0.4592(3) 0.17475(15) 0.4004(2) 0.0526(11) Uani 1 1 d . . .
H15C H 0.4407 0.1509 0.3564 0.063 Uiso 1 1 calc R . .
C155 C 0.3974(3) 0.18941(16) 0.4484(2) 0.0501(10) Uani 1 1 d . . .
H15D H 0.3362 0.1756 0.4378 0.060 Uiso 1 1 calc R . .
C156 C 0.4239(2) 0.22435(15) 0.5126(2) 0.0400(8) Uani 1 1 d . . .
H15E H 0.3806 0.2345 0.5457 0.048 Uiso 1 1 calc R . .
C171 C 0.5344(2) 0.14798(13) 0.6480(2) 0.0362(8) Uani 1 1 d . . .
H17A H 0.5598 0.1173 0.6838 0.054 Uiso 1 1 calc R . .
H17B H 0.5766 0.1560 0.6107 0.054 Uiso 1 1 calc R . .
H17C H 0.4751 0.1355 0.6198 0.054 Uiso 1 1 calc R . .
C181 C 0.4781(2) 0.15132(13) 0.8139(2) 0.0337(8) Uani 1 1 d . . .
H18A H 0.4775 0.1165 0.7816 0.051 Uiso 1 1 calc R . .
H18B H 0.4181 0.1561 0.8309 0.051 Uiso 1 1 calc R . .
H18C H 0.5254 0.1474 0.8596 0.051 Uiso 1 1 calc R . .
C201 C 0.4156(2) 0.25334(12) 0.90154(17) 0.0263(7) Uani 1 1 d . . .
C202 C 0.3253(2) 0.25070(14) 0.86485(19) 0.0329(8) Uani 1 1 d . . .
H20A H 0.3071 0.2722 0.8185 0.039 Uiso 1 1 calc R . .
C203 C 0.2615(2) 0.21699(16) 0.8954(2) 0.0435(9) Uani 1 1 d . . .
H20B H 0.1999 0.2153 0.8700 0.052 Uiso 1 1 calc R . .
C204 C 0.2881(2) 0.18592(15) 0.9630(2) 0.0452(9) Uani 1 1 d . . .
H20C H 0.2447 0.1625 0.9838 0.054 Uiso 1 1 calc R . .
C205 C 0.3764(3) 0.18864(15) 1.0000(2) 0.0414(9) Uani 1 1 d . . .
H20D H 0.3943 0.1675 1.0467 0.050 Uiso 1 1 calc R . .
C206 C 0.4400(2) 0.22252(13) 0.96905(18) 0.0316(7) Uani 1 1 d . . .
H20E H 0.5013 0.2244 0.9950 0.038 Uiso 1 1 calc R . .
C301 C 0.4951(2) 0.47924(14) 0.75566(19) 0.0355(8) Uani 1 1 d . . .
H30A H 0.5532 0.4949 0.7763 0.043 Uiso 1 1 calc R . .
C302 C 0.4211(3) 0.51555(15) 0.7453(2) 0.0422(9) Uani 1 1 d . . .
H30B H 0.4279 0.5553 0.7586 0.051 Uiso 1 1 calc R . .
C303 C 0.3362(2) 0.49349(15) 0.71522(19) 0.0358(8) Uani 1 1 d . . .
C304 C 0.3293(2) 0.43577(15) 0.6974(2) 0.0514(10) Uani 1 1 d . . .
H30C H 0.2719 0.4191 0.6769 0.062 Uiso 1 1 calc R . .
C305 C 0.4077(2) 0.40253(15) 0.7100(2) 0.0487(10) Uani 1 1 d . . .
H30D H 0.4026 0.3625 0.6978 0.058 Uiso 1 1 calc R . .
C306 C 0.2579(3) 0.53122(17) 0.6981(2) 0.0483(10) Uani 1 1 d . . .
C401 C 0.7938(2) 0.30452(15) 0.7186(2) 0.0389(8) Uani 1 1 d . . .
H40A H 0.8015 0.3397 0.6919 0.047 Uiso 1 1 calc R . .
C402 C 0.8471(2) 0.25795(16) 0.7050(2) 0.0462(9) Uani 1 1 d . . .
H40B H 0.8912 0.2610 0.6705 0.055 Uiso 1 1 calc R . .
C403 C 0.8349(3) 0.20671(17) 0.7426(2) 0.0479(10) Uani 1 1 d . . .
C404 C 0.7736(3) 0.20483(16) 0.7949(2) 0.0477(10) Uani 1 1 d . . .
H40C H 0.7650 0.1702 0.8225 0.057 Uiso 1 1 calc R . .
C405 C 0.7251(2) 0.25366(15) 0.80658(19) 0.0350(8) Uani 1 1 d . . .
H40D H 0.6847 0.2526 0.8444 0.042 Uiso 1 1 calc R . .
C406 C 0.8826(3) 0.1544(2) 0.7258(3) 0.0725(14) Uani 1 1 d . . .
Cl1 Cl 0.07317(7) 0.36492(4) 0.69493(5) 0.0475(2) Uani 1 1 d . . .
O1 O 0.1457(2) 0.33887(15) 0.74776(18) 0.0818(10) Uani 1 1 d . . .
O2 O -0.0085(2) 0.36834(16) 0.7280(2) 0.1002(12) Uani 1 1 d . . .
O3 O 0.0592(3) 0.33338(14) 0.62433(18) 0.0907(11) Uani 1 1 d . . .
O4 O 0.1011(2) 0.42256(12) 0.67821(18) 0.0672(8) Uani 1 1 d . . .
C22 C 0.1849(5) 0.2258(4) 0.6361(4) 0.063(2) Uani 0.765(3) 1 d PD A 1
H22A H 0.1777 0.2664 0.6541 0.075 Uiso 0.765(3) 1 calc PR A 1
Cl2 Cl 0.09618(11) 0.18381(7) 0.66459(10) 0.0732(6) Uani 0.765(3) 1 d PD A 1
Cl3 Cl 0.18056(7) 0.22691(5) 0.53253(7) 0.0697(3) Uani 0.765(3) 1 d PD A 1
Cl4 Cl 0.29154(13) 0.20032(15) 0.67980(11) 0.1130(11) Uani 0.765(3) 1 d PD A 1
C23 C 0.1997(18) 0.2430(9) 0.6314(11) 0.12(2) Uani 0.235(3) 1 d PD A 2
H23A H 0.1439 0.2603 0.6487 0.147 Uiso 0.235(3) 1 calc PR A 2
Cl5 Cl 0.2301(9) 0.1788(3) 0.6802(5) 0.119(4) Uani 0.235(3) 1 d PD A 2
Cl6 Cl 0.2906(3) 0.2913(2) 0.6432(3) 0.076(2) Uani 0.235(3) 1 d PD A 2
Cl7 Cl 0.18056(7) 0.22691(5) 0.53253(7) 0.0697(3) Uani 0.235(3) 1 d PD A 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
N2 Fe1 N4 174.63(10) . . ?
N2 Fe1 N3 90.07(10) . . ?
N4 Fe1 N3 89.75(9) . . ?
N2 Fe1 N1 90.74(9) . . ?
N4 Fe1 N1 89.74(9) . . ?
N3 Fe1 N1 176.65(9) . . ?
N2 Fe1 N5 94.03(9) . . ?
N4 Fe1 N5 91.34(9) . . ?
N3 Fe1 N5 89.33(9) . . ?
N1 Fe1 N5 87.37(9) . . ?
N2 Fe1 N7 89.85(9) . . ?
N4 Fe1 N7 84.78(9) . . ?
N3 Fe1 N7 88.64(9) . . ?
N1 Fe1 N7 94.61(9) . . ?
N5 Fe1 N7 175.63(9) . . ?
C4 N1 C1 106.3(2) . . ?
C4 N1 Fe1 124.05(19) . . ?
C1 N1 Fe1 122.97(18) . . ?
C9 N2 C6 106.1(2) . . ?
C9 N2 Fe1 125.42(19) . . ?
C6 N2 Fe1 123.60(19) . . ?
C14 N3 C11 106.3(2) . . ?
C14 N3 Fe1 125.16(18) . . ?
C11 N3 Fe1 123.96(19) . . ?
C19 N4 C16 105.8(2) . . ?
C19 N4 Fe1 124.98(18) . . ?
C16 N4 Fe1 123.17(18) . . ?
C301 N5 C305 116.9(3) . . ?
C301 N5 Fe1 122.1(2) . . ?
C305 N5 Fe1 121.0(2) . . ?
C405 N7 C401 117.2(3) . . ?
C405 N7 Fe1 118.6(2) . . ?
C401 N7 Fe1 121.2(2) . . ?
N1 C1 C20 122.3(3) . . ?
N1 C1 C2 109.4(2) . . ?
C20 C1 C2 127.8(3) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 C21 126.0(3) . . ?
C1 C2 C21 126.8(3) . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 C31 124.5(3) . . ?
C4 C3 C31 128.3(3) . . ?
N1 C4 C5 122.6(3) . . ?
N1 C4 C3 109.7(2) . . ?
C5 C4 C3 127.7(3) . . ?
C6 C5 C4 123.2(3) . . ?
C6 C5 C51 117.9(3) . . ?
C4 C5 C51 118.8(3) . . ?
C5 C6 N2 121.9(3) . . ?
C5 C6 C7 128.0(3) . . ?
N2 C6 C7 109.5(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 C71 124.9(3) . . ?
C6 C7 C71 127.5(3) . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 C81 124.9(3) . . ?
C9 C8 C81 127.7(3) . . ?
N2 C9 C10 122.6(3) . . ?
N2 C9 C8 109.5(3) . . ?
C10 C9 C8 127.8(3) . . ?
C9 C10 C11 123.0(3) . . ?
C9 C10 C101 118.4(3) . . ?
C11 C10 C101 118.5(3) . . ?
N3 C11 C10 121.8(3) . . ?
N3 C11 C12 109.3(3) . . ?
C10 C11 C12 128.2(3) . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 C121 124.4(3) . . ?
C11 C12 C121 128.0(3) . . ?
C12 C13 C14 106.9(3) . . ?
C12 C13 C131 125.2(3) . . ?
C14 C13 C131 127.7(3) . . ?
N3 C14 C15 122.2(3) . . ?
N3 C14 C13 109.5(2) . . ?
C15 C14 C13 128.2(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 C151 118.7(3) . . ?
C14 C15 C151 119.0(3) . . ?
N4 C16 C15 121.6(2) . . ?
N4 C16 C17 110.0(2) . . ?
C15 C16 C17 127.7(3) . . ?
C18 C17 C16 106.7(2) . . ?
C18 C17 C171 125.4(3) . . ?
C16 C17 C171 127.7(3) . . ?
C17 C18 C19 107.1(2) . . ?
C17 C18 C181 125.3(3) . . ?
C19 C18 C181 127.4(3) . . ?
N4 C19 C20 122.2(3) . . ?
N4 C19 C18 109.8(2) . . ?
C20 C19 C18 127.9(3) . . ?
C1 C20 C19 122.0(3) . . ?
C1 C20 C201 121.1(3) . . ?
C19 C20 C201 116.9(3) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C56 C51 C52 119.0(3) . . ?
C56 C51 C5 120.7(3) . . ?
C52 C51 C5 120.3(3) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C53 C54 C55 120.1(4) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C54 C55 C56 119.9(4) . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C51 C56 C55 120.5(4) . . ?
C51 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C8 C81 H81A 109.5 . . ?
C8 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C8 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C102 C101 C106 118.7(3) . . ?
C102 C101 C10 120.3(3) . . ?
C106 C101 C10 120.9(3) . . ?
C101 C102 C103 120.4(3) . . ?
C101 C102 H10A 119.8 . . ?
C103 C102 H10A 119.8 . . ?
C104 C103 C102 120.6(4) . . ?
C104 C103 H10B 119.7 . . ?
C102 C103 H10B 119.7 . . ?
C103 C104 C105 119.6(3) . . ?
C103 C104 H10C 120.2 . . ?
C105 C104 H10C 120.2 . . ?
C104 C105 C106 120.3(4) . . ?
C104 C105 H10D 119.8 . . ?
C106 C105 H10D 119.8 . . ?
C105 C106 C101 120.3(3) . . ?
C105 C106 H10E 119.8 . . ?
C101 C106 H10E 119.8 . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C152 C151 C156 118.6(3) . . ?
C152 C151 C15 121.0(3) . . ?
C156 C151 C15 120.4(3) . . ?
C151 C152 C153 120.4(3) . . ?
C151 C152 H15A 119.8 . . ?
C153 C152 H15A 119.8 . . ?
C154 C153 C152 120.1(3) . . ?
C154 C153 H15B 120.0 . . ?
C152 C153 H15B 120.0 . . ?
C155 C154 C153 120.4(3) . . ?
C155 C154 H15C 119.8 . . ?
C153 C154 H15C 119.8 . . ?
C154 C155 C156 120.1(4) . . ?
C154 C155 H15D 120.0 . . ?
C156 C155 H15D 120.0 . . ?
C155 C156 C151 120.5(3) . . ?
C155 C156 H15E 119.8 . . ?
C151 C156 H15E 119.8 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C206 C201 C202 118.7(3) . . ?
C206 C201 C20 122.6(3) . . ?
C202 C201 C20 118.4(3) . . ?
C203 C202 C201 120.6(3) . . ?
C203 C202 H20A 119.7 . . ?
C201 C202 H20A 119.7 . . ?
C204 C203 C202 119.5(3) . . ?
C204 C203 H20B 120.2 . . ?
C202 C203 H20B 120.2 . . ?
C205 C204 C203 120.5(3) . . ?
C205 C204 H20C 119.8 . . ?
C203 C204 H20C 119.8 . . ?
C204 C205 C206 119.7(3) . . ?
C204 C205 H20D 120.2 . . ?
C206 C205 H20D 120.2 . . ?
C201 C206 C205 121.0(3) . . ?
C201 C206 H20E 119.5 . . ?
C205 C206 H20E 119.5 . . ?
N5 C301 C302 123.5(3) . . ?
N5 C301 H30A 118.3 . . ?
C302 C301 H30A 118.3 . . ?
C301 C302 C303 119.0(3) . . ?
C301 C302 H30B 120.5 . . ?
C303 C302 H30B 120.5 . . ?
C304 C303 C302 118.6(3) . . ?
C304 C303 C306 120.7(3) . . ?
C302 C303 C306 120.6(3) . . ?
C303 C304 C305 118.3(3) . . ?
C303 C304 H30C 120.9 . . ?
C305 C304 H30C 120.9 . . ?
N5 C305 C304 123.8(3) . . ?
N5 C305 H30D 118.1 . . ?
C304 C305 H30D 118.1 . . ?
N6 C306 C303 178.4(4) . . ?
N7 C401 C402 123.3(3) . . ?
N7 C401 H40A 118.4 . . ?
C402 C401 H40A 118.4 . . ?
C401 C402 C403 118.3(3) . . ?
C401 C402 H40B 120.8 . . ?
C403 C402 H40B 120.8 . . ?
C404 C403 C402 119.1(3) . . ?
C404 C403 C406 119.6(4) . . ?
C402 C403 C406 121.3(3) . . ?
C405 C404 C403 118.8(3) . . ?
C405 C404 H40C 120.6 . . ?
C403 C404 H40C 120.6 . . ?
N7 C405 C404 123.2(3) . . ?
N7 C405 H40D 118.4 . . ?
C404 C405 H40D 118.4 . . ?
N8 C406 C403 177.5(6) . . ?
O2 Cl1 O3 110.9(2) . . ?
O2 Cl1 O1 111.4(2) . . ?
O3 Cl1 O1 109.7(2) . . ?
O2 Cl1 O4 108.52(19) . . ?
O3 Cl1 O4 108.2(2) . . ?
O1 Cl1 O4 108.0(2) . . ?
Cl4 C22 Cl2 110.6(5) . . ?
Cl4 C22 Cl3 109.8(4) . . ?
Cl2 C22 Cl3 111.9(4) . . ?
Cl4 C22 H22A 108.1 . . ?
Cl2 C22 H22A 108.1 . . ?
Cl3 C22 H22A 108.1 . . ?
Cl5 C23 Cl6 110.7(13) . . ?
Cl5 C23 H23A 111.2 . . ?
Cl6 C23 H23A 111.2 . . ?
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 N2 1.965(2) . ?
Fe1 N4 1.972(2) . ?
Fe1 N3 1.976(2) . ?
Fe1 N1 1.980(2) . ?
Fe1 N5 2.215(2) . ?
Fe1 N7 2.282(3) . ?
N1 C4 1.382(4) . ?
N1 C1 1.390(3) . ?
N2 C9 1.386(4) . ?
N2 C6 1.393(4) . ?
N3 C14 1.385(4) . ?
N3 C11 1.390(3) . ?
N4 C19 1.382(3) . ?
N4 C16 1.390(3) . ?
N5 C301 1.326(4) . ?
N5 C305 1.333(4) . ?
N6 C306 1.131(5) . ?
N7 C405 1.336(4) . ?
N7 C401 1.337(4) . ?
N8 C406 1.140(5) . ?
C1 C20 1.394(4) . ?
C1 C2 1.454(4) . ?
C2 C3 1.360(4) . ?
C2 C21 1.500(4) . ?
C3 C4 1.455(4) . ?
C3 C31 1.502(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.393(4) . ?
C5 C51 1.501(4) . ?
C6 C7 1.441(4) . ?
C7 C8 1.364(4) . ?
C7 C71 1.510(4) . ?
C8 C9 1.450(4) . ?
C8 C81 1.504(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.398(4) . ?
C10 C101 1.500(4) . ?
C11 C12 1.440(4) . ?
C12 C13 1.365(4) . ?
C12 C121 1.508(4) . ?
C13 C14 1.449(4) . ?
C13 C131 1.504(4) . ?
C14 C15 1.403(4) . ?
C15 C16 1.401(4) . ?
C15 C151 1.489(4) . ?
C16 C17 1.437(4) . ?
C17 C18 1.373(4) . ?
C17 C171 1.500(4) . ?
C18 C19 1.442(4) . ?
C18 C181 1.505(4) . ?
C19 C20 1.401(4) . ?
C20 C201 1.501(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C51 C56 1.382(5) . ?
C51 C52 1.394(5) . ?
C52 C53 1.378(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.377(6) . ?
C53 H53A 0.9500 . ?
C54 C55 1.378(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C101 C102 1.377(4) . ?
C101 C106 1.387(4) . ?
C102 C103 1.387(5) . ?
C102 H10A 0.9500 . ?
C103 C104 1.365(6) . ?
C103 H10B 0.9500 . ?
C104 C105 1.373(6) . ?
C104 H10C 0.9500 . ?
C105 C106 1.385(5) . ?
C105 H10D 0.9500 . ?
C106 H10E 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C151 C152 1.387(4) . ?
C151 C156 1.393(4) . ?
C152 C153 1.387(5) . ?
C152 H15A 0.9500 . ?
C153 C154 1.373(6) . ?
C153 H15B 0.9500 . ?
C154 C155 1.366(6) . ?
C154 H15C 0.9500 . ?
C155 C156 1.385(5) . ?
C155 H15D 0.9500 . ?
C156 H15E 0.9500 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C201 C206 1.373(4) . ?
C201 C202 1.391(4) . ?
C202 C203 1.386(4) . ?
C202 H20A 0.9500 . ?
C203 C204 1.382(5) . ?
C203 H20B 0.9500 . ?
C204 C205 1.367(5) . ?
C204 H20C 0.9500 . ?
C205 C206 1.390(4) . ?
C205 H20D 0.9500 . ?
C206 H20E 0.9500 . ?
C301 C302 1.368(4) . ?
C301 H30A 0.9500 . ?
C302 C303 1.380(5) . ?
C302 H30B 0.9500 . ?
C303 C304 1.370(5) . ?
C303 C306 1.444(5) . ?
C304 C305 1.379(5) . ?
C304 H30C 0.9500 . ?
C305 H30D 0.9500 . ?
C401 C402 1.373(5) . ?
C401 H40A 0.9500 . ?
C402 C403 1.377(5) . ?
C402 H40B 0.9500 . ?
C403 C404 1.374(5) . ?
C403 C406 1.451(6) . ?
C404 C405 1.367(5) . ?
C404 H40C 0.9500 . ?
C405 H40D 0.9500 . ?
Cl1 O2 1.411(3) . ?
Cl1 O3 1.415(3) . ?
Cl1 O1 1.434(3) . ?
Cl1 O4 1.437(3) . ?
C22 Cl4 1.744(7) . ?
C22 Cl2 1.759(10) . ?
C22 Cl3 1.789(7) . ?
C22 H22A 1.0000 . ?
C23 Cl5 1.734(19) . ?
C23 Cl6 1.735(19) . ?
C23 H23A 1.0000 . ?
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
N2 Fe1 N1 C4 11.8(2) . . . . ?
N4 Fe1 N1 C4 -173.6(2) . . . . ?
N3 Fe1 N1 C4 -92.2(17) . . . . ?
N5 Fe1 N1 C4 -82.2(2) . . . . ?
N7 Fe1 N1 C4 101.7(2) . . . . ?
N2 Fe1 N1 C1 159.2(2) . . . . ?
N4 Fe1 N1 C1 -26.2(2) . . . . ?
N3 Fe1 N1 C1 55.2(17) . . . . ?
N5 Fe1 N1 C1 65.2(2) . . . . ?
N7 Fe1 N1 C1 -110.9(2) . . . . ?
N4 Fe1 N2 C9 78.4(11) . . . . ?
N3 Fe1 N2 C9 -9.7(2) . . . . ?
N1 Fe1 N2 C9 173.6(2) . . . . ?
N5 Fe1 N2 C9 -99.0(2) . . . . ?
N7 Fe1 N2 C9 78.9(2) . . . . ?
N4 Fe1 N2 C6 -73.4(11) . . . . ?
N3 Fe1 N2 C6 -161.5(2) . . . . ?
N1 Fe1 N2 C6 21.8(2) . . . . ?
N5 Fe1 N2 C6 109.2(2) . . . . ?
N7 Fe1 N2 C6 -72.9(2) . . . . ?
N2 Fe1 N3 C14 -175.6(2) . . . . ?
N4 Fe1 N3 C14 9.7(2) . . . . ?
N1 Fe1 N3 C14 -71.6(17) . . . . ?
N5 Fe1 N3 C14 -81.6(2) . . . . ?
N7 Fe1 N3 C14 94.5(2) . . . . ?
N2 Fe1 N3 C11 -23.0(2) . . . . ?
N4 Fe1 N3 C11 162.4(2) . . . . ?
N1 Fe1 N3 C11 81.0(17) . . . . ?
N5 Fe1 N3 C11 71.1(2) . . . . ?
N7 Fe1 N3 C11 -112.8(2) . . . . ?
N2 Fe1 N4 C19 86.5(11) . . . . ?
N3 Fe1 N4 C19 174.6(2) . . . . ?
N1 Fe1 N4 C19 -8.7(2) . . . . ?
N5 Fe1 N4 C19 -96.0(2) . . . . ?
N7 Fe1 N4 C19 86.0(2) . . . . ?
N2 Fe1 N4 C16 -62.2(11) . . . . ?
N3 Fe1 N4 C16 25.9(2) . . . . ?
N1 Fe1 N4 C16 -157.4(2) . . . . ?
N5 Fe1 N4 C16 115.2(2) . . . . ?
N7 Fe1 N4 C16 -62.8(2) . . . . ?
N2 Fe1 N5 C301 -10.4(2) . . . . ?
N4 Fe1 N5 C301 169.8(2) . . . . ?
N3 Fe1 N5 C301 -100.4(2) . . . . ?
N1 Fe1 N5 C301 80.1(2) . . . . ?
N7 Fe1 N5 C301 -162.8(11) . . . . ?
N2 Fe1 N5 C305 169.6(3) . . . . ?
N4 Fe1 N5 C305 -10.2(3) . . . . ?
N3 Fe1 N5 C305 79.5(3) . . . . ?
N1 Fe1 N5 C305 -99.9(3) . . . . ?
N7 Fe1 N5 C305 17.2(13) . . . . ?
N2 Fe1 N7 C405 137.6(2) . . . . ?
N4 Fe1 N7 C405 -42.5(2) . . . . ?
N3 Fe1 N7 C405 -132.3(2) . . . . ?
N1 Fe1 N7 C405 46.9(2) . . . . ?
N5 Fe1 N7 C405 -69.9(12) . . . . ?
N2 Fe1 N7 C401 -62.6(2) . . . . ?
N4 Fe1 N7 C401 117.4(3) . . . . ?
N3 Fe1 N7 C401 27.5(2) . . . . ?
N1 Fe1 N7 C401 -153.3(2) . . . . ?
N5 Fe1 N7 C401 89.9(12) . . . . ?
C4 N1 C1 C20 -167.1(3) . . . . ?
Fe1 N1 C1 C20 40.6(3) . . . . ?
C4 N1 C1 C2 5.6(3) . . . . ?
Fe1 N1 C1 C2 -146.67(19) . . . . ?
N1 C1 C2 C3 -5.3(3) . . . . ?
C20 C1 C2 C3 167.0(3) . . . . ?
N1 C1 C2 C21 173.4(3) . . . . ?
C20 C1 C2 C21 -14.3(5) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C21 C2 C3 C4 -176.1(3) . . . . ?
C1 C2 C3 C31 -179.2(3) . . . . ?
C21 C2 C3 C31 2.1(5) . . . . ?
C1 N1 C4 C5 174.3(3) . . . . ?
Fe1 N1 C4 C5 -33.8(4) . . . . ?
C1 N1 C4 C3 -4.0(3) . . . . ?
Fe1 N1 C4 C3 147.9(2) . . . . ?
C2 C3 C4 N1 0.8(3) . . . . ?
C31 C3 C4 N1 -177.3(3) . . . . ?
C2 C3 C4 C5 -177.4(3) . . . . ?
C31 C3 C4 C5 4.5(5) . . . . ?
N1 C4 C5 C6 21.5(4) . . . . ?
C3 C4 C5 C6 -160.6(3) . . . . ?
N1 C4 C5 C51 -162.1(3) . . . . ?
C3 C4 C5 C51 15.9(4) . . . . ?
C4 C5 C6 N2 16.3(4) . . . . ?
C51 C5 C6 N2 -160.1(3) . . . . ?
C4 C5 C6 C7 -173.1(3) . . . . ?
C51 C5 C6 C7 10.4(5) . . . . ?
C9 N2 C6 C5 165.4(3) . . . . ?
Fe1 N2 C6 C5 -38.3(4) . . . . ?
C9 N2 C6 C7 -6.7(3) . . . . ?
Fe1 N2 C6 C7 149.7(2) . . . . ?
C5 C6 C7 C8 -165.5(3) . . . . ?
N2 C6 C7 C8 5.9(3) . . . . ?
C5 C6 C7 C71 19.1(5) . . . . ?
N2 C6 C7 C71 -169.5(3) . . . . ?
C6 C7 C8 C9 -2.7(3) . . . . ?
C71 C7 C8 C9 172.9(3) . . . . ?
C6 C7 C8 C81 -177.7(3) . . . . ?
C71 C7 C8 C81 -2.2(5) . . . . ?
C6 N2 C9 C10 -172.6(3) . . . . ?
Fe1 N2 C9 C10 31.6(4) . . . . ?
C6 N2 C9 C8 5.0(3) . . . . ?
Fe1 N2 C9 C8 -150.8(2) . . . . ?
C7 C8 C9 N2 -1.5(3) . . . . ?
C81 C8 C9 N2 173.4(3) . . . . ?
C7 C8 C9 C10 176.0(3) . . . . ?
C81 C8 C9 C10 -9.1(5) . . . . ?
N2 C9 C10 C11 -20.8(4) . . . . ?
C8 C9 C10 C11 162.0(3) . . . . ?
N2 C9 C10 C101 161.1(3) . . . . ?
C8 C9 C10 C101 -16.1(5) . . . . ?
C14 N3 C11 C10 -164.9(3) . . . . ?
Fe1 N3 C11 C10 38.2(4) . . . . ?
C14 N3 C11 C12 6.4(3) . . . . ?
Fe1 N3 C11 C12 -150.6(2) . . . . ?
C9 C10 C11 N3 -15.4(4) . . . . ?
C101 C10 C11 N3 162.7(3) . . . . ?
C9 C10 C11 C12 175.1(3) . . . . ?
C101 C10 C11 C12 -6.8(5) . . . . ?
N3 C11 C12 C13 -4.6(3) . . . . ?
C10 C11 C12 C13 165.9(3) . . . . ?
N3 C11 C12 C121 172.9(3) . . . . ?
C10 C11 C12 C121 -16.6(5) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C121 C12 C13 C14 -176.7(3) . . . . ?
C11 C12 C13 C131 177.6(3) . . . . ?
C121 C12 C13 C131 -0.1(5) . . . . ?
C11 N3 C14 C15 169.8(3) . . . . ?
Fe1 N3 C14 C15 -33.5(4) . . . . ?
C11 N3 C14 C13 -5.8(3) . . . . ?
Fe1 N3 C14 C13 150.84(19) . . . . ?
C12 C13 C14 N3 3.0(3) . . . . ?
C131 C13 C14 N3 -173.5(3) . . . . ?
C12 C13 C14 C15 -172.3(3) . . . . ?
C131 C13 C14 C15 11.2(5) . . . . ?
N3 C14 C15 C16 21.8(4) . . . . ?
C13 C14 C15 C16 -163.4(3) . . . . ?
N3 C14 C15 C151 -160.6(3) . . . . ?
C13 C14 C15 C151 14.2(4) . . . . ?
C19 N4 C16 C15 163.4(2) . . . . ?
Fe1 N4 C16 C15 -42.8(3) . . . . ?
C19 N4 C16 C17 -7.6(3) . . . . ?
Fe1 N4 C16 C17 146.15(19) . . . . ?
C14 C15 C16 N4 17.8(4) . . . . ?
C151 C15 C16 N4 -159.8(3) . . . . ?
C14 C15 C16 C17 -172.9(3) . . . . ?
C151 C15 C16 C17 9.5(4) . . . . ?
N4 C16 C17 C18 6.7(3) . . . . ?
C15 C16 C17 C18 -163.6(3) . . . . ?
N4 C16 C17 C171 -168.4(3) . . . . ?
C15 C16 C17 C171 21.3(5) . . . . ?
C16 C17 C18 C19 -2.9(3) . . . . ?
C171 C17 C18 C19 172.3(3) . . . . ?
C16 C17 C18 C181 -178.3(3) . . . . ?
C171 C17 C18 C181 -3.0(5) . . . . ?
C16 N4 C19 C20 -172.3(3) . . . . ?
Fe1 N4 C19 C20 34.6(4) . . . . ?
C16 N4 C19 C18 5.7(3) . . . . ?
Fe1 N4 C19 C18 -147.4(2) . . . . ?
C17 C18 C19 N4 -1.7(3) . . . . ?
C181 C18 C19 N4 173.5(3) . . . . ?
C17 C18 C19 C20 176.2(3) . . . . ?
C181 C18 C19 C20 -8.6(5) . . . . ?
N1 C1 C20 C19 -13.2(4) . . . . ?
C2 C1 C20 C19 175.4(3) . . . . ?
N1 C1 C20 C201 167.7(3) . . . . ?
C2 C1 C20 C201 -3.6(4) . . . . ?
N4 C19 C20 C1 -26.0(4) . . . . ?
C18 C19 C20 C1 156.3(3) . . . . ?
N4 C19 C20 C201 153.1(3) . . . . ?
C18 C19 C20 C201 -24.6(4) . . . . ?
C6 C5 C51 C56 62.2(4) . . . . ?
C4 C5 C51 C56 -114.5(3) . . . . ?
C6 C5 C51 C52 -119.0(3) . . . . ?
C4 C5 C51 C52 64.4(4) . . . . ?
C56 C51 C52 C53 0.7(5) . . . . ?
C5 C51 C52 C53 -178.1(3) . . . . ?
C51 C52 C53 C54 0.5(6) . . . . ?
C52 C53 C54 C55 -1.1(6) . . . . ?
C53 C54 C55 C56 0.6(6) . . . . ?
C52 C51 C56 C55 -1.3(5) . . . . ?
C5 C51 C56 C55 177.6(3) . . . . ?
C54 C55 C56 C51 0.6(6) . . . . ?
C9 C10 C101 C102 -72.8(4) . . . . ?
C11 C10 C101 C102 109.0(4) . . . . ?
C9 C10 C101 C106 107.8(4) . . . . ?
C11 C10 C101 C106 -70.4(4) . . . . ?
C106 C101 C102 C103 -0.2(6) . . . . ?
C10 C101 C102 C103 -179.6(4) . . . . ?
C101 C102 C103 C104 -0.6(7) . . . . ?
C102 C103 C104 C105 0.8(7) . . . . ?
C103 C104 C105 C106 -0.2(7) . . . . ?
C104 C105 C106 C101 -0.7(6) . . . . ?
C102 C101 C106 C105 0.9(6) . . . . ?
C10 C101 C106 C105 -179.8(3) . . . . ?
C16 C15 C151 C152 -117.5(3) . . . . ?
C14 C15 C151 C152 64.8(4) . . . . ?
C16 C15 C151 C156 62.9(4) . . . . ?
C14 C15 C151 C156 -114.8(3) . . . . ?
C156 C151 C152 C153 0.6(5) . . . . ?
C15 C151 C152 C153 -179.0(3) . . . . ?
C151 C152 C153 C154 -0.7(5) . . . . ?
C152 C153 C154 C155 0.3(6) . . . . ?
C153 C154 C155 C156 0.2(6) . . . . ?
C154 C155 C156 C151 -0.2(5) . . . . ?
C152 C151 C156 C155 -0.2(5) . . . . ?
C15 C151 C156 C155 179.4(3) . . . . ?
C1 C20 C201 C206 -73.2(4) . . . . ?
C19 C20 C201 C206 107.7(3) . . . . ?
C1 C20 C201 C202 111.8(3) . . . . ?
C19 C20 C201 C202 -67.3(4) . . . . ?
C206 C201 C202 C203 -0.8(5) . . . . ?
C20 C201 C202 C203 174.4(3) . . . . ?
C201 C202 C203 C204 0.2(5) . . . . ?
C202 C203 C204 C205 0.5(5) . . . . ?
C203 C204 C205 C206 -0.5(5) . . . . ?
C202 C201 C206 C205 0.8(5) . . . . ?
C20 C201 C206 C205 -174.2(3) . . . . ?
C204 C205 C206 C201 -0.1(5) . . . . ?
C305 N5 C301 C302 -0.3(5) . . . . ?
Fe1 N5 C301 C302 179.7(3) . . . . ?
N5 C301 C302 C303 -0.2(5) . . . . ?
C301 C302 C303 C304 0.5(5) . . . . ?
C301 C302 C303 C306 -175.4(3) . . . . ?
C302 C303 C304 C305 -0.4(6) . . . . ?
C306 C303 C304 C305 175.6(4) . . . . ?
C301 N5 C305 C304 0.5(6) . . . . ?
Fe1 N5 C305 C304 -179.5(3) . . . . ?
C303 C304 C305 N5 -0.2(6) . . . . ?
C304 C303 C306 N6 -76(16) . . . . ?
C302 C303 C306 N6 100(16) . . . . ?
C405 N7 C401 C402 2.8(5) . . . . ?
Fe1 N7 C401 C402 -157.3(3) . . . . ?
N7 C401 C402 C403 1.0(6) . . . . ?
C401 C402 C403 C404 -3.2(6) . . . . ?
C401 C402 C403 C406 174.3(4) . . . . ?
C402 C403 C404 C405 1.5(6) . . . . ?
C406 C403 C404 C405 -176.0(4) . . . . ?
C401 N7 C405 C404 -4.7(5) . . . . ?
Fe1 N7 C405 C404 156.0(3) . . . . ?
C403 C404 C405 N7 2.6(6) . . . . ?
C404 C403 C406 N8 29(13) . . . . ?
C402 C403 C406 N8 -148(13) . . . . ?
