#------------------------------------------------------------------------------
#$Date: 2017-03-02 17:12:34 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/04/4310448.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_4310448
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         520-636-9300
_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 C72 H68'
_chemical_formula_iupac          '[Fe N8 C72 H68](Cl O4) * 1.5(C H2 Cl2)'
_chemical_formula_moiety         'Fe N8 C72 H68 +, C1.5 H3 Cl3, Cl O4 -'
_chemical_formula_structural
;
[Fe (N4 C60 H60) (N4 C12 H8)]+ (Cl O4)- 1.5(C H2 Cl2) 
;
_chemical_formula_sum            'C73.5 H71 Cl4 Fe N8 O4'
_chemical_formula_weight         1328.03
_chemical_name_common            '[FeOETPP(4-CNPy)2]ClO4'
_chemical_name_systematic
; 
 bis{4-cyanopyridine}octaethyltetraphenylporphinato 
Iron(III) perchlorate 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.699(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5691(10)
_cell_length_b                   42.461(3)
_cell_length_c                   24.0093(18)
_cell_measurement_reflns_used    6811
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      19.6145
_cell_measurement_theta_min      2.2475
_cell_volume                     13592.7(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1154
_diffrn_reflns_av_sigmaI/netI    0.1351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106355
_diffrn_reflns_theta_full        22.01
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0.19
_diffrn_standards_interval_count 1818
_diffrn_standards_number         93
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3350
_refine_ls_number_reflns         33209
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1080P)²+4.6853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                19624
_reflns_number_total             33209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035010qsi20030827_074657.cif
_cod_data_source_block           ly29s
_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        13592.6(17)
_cod_original_sg_symbol_Hall     P2(1)
_cod_original_formula_sum        'C73.50 H71 Cl4 Fe N8 O4'
_cod_database_code               4310448
loop_
_symmetry_equiv_pos_as_xyz
'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 -1.12124(10) 0.53103(3) 0.10194(6) 0.0290(4) Uani 1 1 d . . .
N11 N -1.0988(6) 0.51359(18) 0.1791(3) 0.031(2) Uani 1 1 d . . .
N12 N -1.2639(5) 0.51954(19) 0.0923(3) 0.0272(19) Uani 1 1 d . . .
N13 N -1.1416(6) 0.54546(17) 0.0229(3) 0.0252(19) Uani 1 1 d . . .
N14 N -0.9813(6) 0.54566(18) 0.1138(3) 0.029(2) Uani 1 1 d . . .
N15 N -1.1616(6) 0.5766(2) 0.1351(4) 0.040(2) Uani 1 1 d . . .
N16 N -1.2694(13) 0.6875(3) 0.2159(6) 0.117(6) Uani 1 1 d . . .
N17 N -1.0805(6) 0.4848(2) 0.0726(3) 0.030(2) Uani 1 1 d . . .
N18 N -0.9909(7) 0.3731(3) -0.0106(5) 0.059(3) Uani 1 1 d . . .
C101 C -1.1622(8) 0.4915(2) 0.1971(4) 0.026(2) Uani 1 1 d . . .
C102 C -1.2653(8) 0.4941(2) 0.1823(4) 0.032(3) Uani 1 1 d . . .
C103 C -1.3125(8) 0.5134(2) 0.1373(4) 0.033(3) Uani 1 1 d . . .
C104 C -1.4122(7) 0.5257(2) 0.1268(4) 0.031(3) Uani 1 1 d . . .
C105 C -1.4279(7) 0.5378(2) 0.0731(5) 0.038(3) Uani 1 1 d . . .
C106 C -1.3389(7) 0.5329(2) 0.0495(4) 0.028(2) Uani 1 1 d . . .
C107 C -1.3215(8) 0.5355(2) -0.0060(4) 0.033(3) Uani 1 1 d . . .
C108 C -1.2244(8) 0.5362(2) -0.0175(4) 0.030(3) Uani 1 1 d . . .
C109 C -1.1924(7) 0.5312(2) -0.0715(4) 0.029(2) Uani 1 1 d . . .
C110 C -1.0922(8) 0.5382(2) -0.0647(4) 0.034(3) Uani 1 1 d . . .
C111 C -1.0643(8) 0.5493(2) -0.0057(4) 0.033(3) Uani 1 1 d . . .
C112 C -0.9756(7) 0.5649(2) 0.0186(4) 0.029(3) Uani 1 1 d . . .
C113 C -0.9479(7) 0.5665(2) 0.0783(5) 0.035(3) Uani 1 1 d . . .
C114 C -0.8781(8) 0.5885(3) 0.1116(5) 0.044(3) Uani 1 1 d . . .
C115 C -0.8676(7) 0.5792(2) 0.1654(5) 0.036(3) Uani 1 1 d . . .
C116 C -0.9248(8) 0.5510(2) 0.1676(4) 0.033(3) Uani 1 1 d . . .
C117 C -0.9268(8) 0.5296(3) 0.2113(5) 0.041(3) Uani 1 1 d . . .
C118 C -1.0050(8) 0.5081(2) 0.2107(4) 0.031(3) Uani 1 1 d . . .
C119 C -1.0078(8) 0.4796(2) 0.2437(4) 0.032(3) Uani 1 1 d . . .
C120 C -1.1026(8) 0.4689(2) 0.2341(4) 0.034(3) Uani 1 1 d . . .
C121 C -1.3310(8) 0.4782(2) 0.2167(4) 0.034(3) Uani 1 1 d . . .
C122 C -1.3263(7) 0.4856(2) 0.2728(4) 0.035(3) Uani 1 1 d . . .
H12A H -1.2757 0.4996 0.2908 0.042 Uiso 1 1 calc R . .
C123 C -1.3941(9) 0.4731(3) 0.3039(5) 0.041(3) Uani 1 1 d . . .
H12B H -1.3891 0.4782 0.3428 0.049 Uiso 1 1 calc R . .
C124 C -1.4682(9) 0.4532(3) 0.2775(5) 0.045(3) Uani 1 1 d . . .
H12C H -1.5175 0.4457 0.2977 0.054 Uiso 1 1 calc R . .
C125 C -1.4717(8) 0.4442(3) 0.2237(6) 0.047(3) Uani 1 1 d . . .
H12D H -1.5187 0.4286 0.2078 0.057 Uiso 1 1 calc R . .
C126 C -1.4070(8) 0.4575(3) 0.1900(4) 0.042(3) Uani 1 1 d . . .
H12E H -1.4144 0.4526 0.1508 0.050 Uiso 1 1 calc R . .
C127 C -1.4807(8) 0.5301(3) 0.1678(5) 0.047(3) Uani 1 1 d . . .
H12F H -1.4856 0.5101 0.1885 0.057 Uiso 1 1 calc R . .
H12G H -1.5486 0.5354 0.1469 0.057 Uiso 1 1 calc R . .
C128 C -1.4429(11) 0.5569(3) 0.2116(5) 0.069(4) Uani 1 1 d . . .
H12H H -1.4894 0.5591 0.2380 0.103 Uiso 1 1 calc R . .
H12I H -1.4397 0.5768 0.1913 0.103 Uiso 1 1 calc R . .
H12J H -1.3761 0.5516 0.2326 0.103 Uiso 1 1 calc R . .
C129 C -1.5176(8) 0.5575(2) 0.0451(5) 0.041(3) Uani 1 1 d . . .
H12K H -1.5770 0.5515 0.0611 0.049 Uiso 1 1 calc R . .
H12L H -1.5324 0.5528 0.0040 0.049 Uiso 1 1 calc R . .
C130 C -1.4991(10) 0.5928(3) 0.0535(7) 0.081(5) Uani 1 1 d . . .
H13A H -1.5586 0.6044 0.0350 0.122 Uiso 1 1 calc R . .
H13B H -1.4413 0.5990 0.0369 0.122 Uiso 1 1 calc R . .
H13C H -1.4856 0.5976 0.0941 0.122 Uiso 1 1 calc R . .
C131 C -1.4102(7) 0.5389(3) -0.0527(4) 0.033(3) Uani 1 1 d . . .
C132 C -1.4784(8) 0.5136(3) -0.0651(5) 0.046(3) Uani 1 1 d . . .
H13D H -1.4704 0.4951 -0.0426 0.055 Uiso 1 1 calc R . .
C133 C -1.5556(9) 0.5164(3) -0.1096(6) 0.060(4) Uani 1 1 d . . .
H13E H -1.6006 0.4992 -0.1189 0.072 Uiso 1 1 calc R . .
C134 C -1.5700(9) 0.5429(4) -0.1412(6) 0.067(4) Uani 1 1 d . . .
H13F H -1.6245 0.5440 -0.1724 0.080 Uiso 1 1 calc R . .
C135 C -1.5074(9) 0.5681(3) -0.1289(6) 0.070(4) Uani 1 1 d . . .
H13G H -1.5200 0.5870 -0.1502 0.083 Uiso 1 1 calc R . .
C136 C -1.4247(9) 0.5660(3) -0.0847(5) 0.051(3) Uani 1 1 d . . .
H13H H -1.3788 0.5830 -0.0769 0.061 Uiso 1 1 calc R . .
C137 C -1.2529(8) 0.5145(2) -0.1226(4) 0.033(3) Uani 1 1 d . . .
H13I H -1.3226 0.5226 -0.1294 0.039 Uiso 1 1 calc R . .
H13J H -1.2238 0.5194 -0.1565 0.039 Uiso 1 1 calc R . .
C138 C -1.2541(9) 0.4793(3) -0.1144(5) 0.057(4) Uani 1 1 d . . .
H13K H -1.2932 0.4695 -0.1483 0.085 Uiso 1 1 calc R . .
H13L H -1.2846 0.4744 -0.0815 0.085 Uiso 1 1 calc R . .
H13M H -1.1852 0.4713 -0.1080 0.085 Uiso 1 1 calc R . .
C139 C -1.0229(7) 0.5311(3) -0.1041(4) 0.044(3) Uani 1 1 d . . .
H13N H -0.9834 0.5501 -0.1093 0.053 Uiso 1 1 calc R . .
H13O H -1.0621 0.5250 -0.1416 0.053 Uiso 1 1 calc R . .
C140 C -0.9520(9) 0.5044(3) -0.0809(5) 0.054(3) Uani 1 1 d . . .
H14A H -0.9063 0.5001 -0.1071 0.081 Uiso 1 1 calc R . .
H14B H -0.9911 0.4854 -0.0767 0.081 Uiso 1 1 calc R . .
H14C H -0.9132 0.5104 -0.0438 0.081 Uiso 1 1 calc R . .
C141 C -0.9151(8) 0.5792(2) -0.0196(4) 0.032(3) Uani 1 1 d . . .
C142 C -0.9561(9) 0.6021(3) -0.0574(4) 0.044(3) Uani 1 1 d . . .
H14D H -1.0233 0.6087 -0.0585 0.053 Uiso 1 1 calc R . .
C143 C -0.8983(9) 0.6160(3) -0.0954(5) 0.050(3) Uani 1 1 d . . .
H14E H -0.9271 0.6314 -0.1224 0.060 Uiso 1 1 calc R . .
C144 C -0.8013(11) 0.6068(3) -0.0919(5) 0.059(4) Uani 1 1 d . . .
H14F H -0.7617 0.6164 -0.1159 0.071 Uiso 1 1 calc R . .
C145 C -0.7581(8) 0.5833(3) -0.0537(5) 0.053(3) Uani 1 1 d . . .
H14G H -0.6908 0.5767 -0.0525 0.063 Uiso 1 1 calc R . .
C146 C -0.8154(8) 0.5702(3) -0.0182(5) 0.042(3) Uani 1 1 d . . .
H14H H -0.7865 0.5545 0.0080 0.051 Uiso 1 1 calc R . .
C147 C -0.8428(10) 0.6200(3) 0.0902(5) 0.057(4) Uani 1 1 d . . .
H14I H -0.7929 0.6296 0.1208 0.068 Uiso 1 1 calc R . .
H14J H -0.8089 0.6157 0.0579 0.068 Uiso 1 1 calc R . .
C148 C -0.9271(11) 0.6434(3) 0.0716(6) 0.077(4) Uani 1 1 d . . .
H14K H -0.8995 0.6628 0.0581 0.115 Uiso 1 1 calc R . .
H14L H -0.9596 0.6484 0.1037 0.115 Uiso 1 1 calc R . .
H14M H -0.9764 0.6343 0.0408 0.115 Uiso 1 1 calc R . .
C149 C -0.8158(10) 0.5982(3) 0.2166(5) 0.063(4) Uani 1 1 d . . .
H14N H -0.7712 0.5843 0.2432 0.076 Uiso 1 1 calc R . .
H14O H -0.7743 0.6150 0.2041 0.076 Uiso 1 1 calc R . .
C150 C -0.8943(13) 0.6128(4) 0.2464(7) 0.101(6) Uani 1 1 d . . .
H15A H -0.8609 0.6247 0.2796 0.152 Uiso 1 1 calc R . .
H15B H -0.9355 0.5961 0.2585 0.152 Uiso 1 1 calc R . .
H15C H -0.9371 0.6270 0.2202 0.152 Uiso 1 1 calc R . .
C151 C -0.8377(8) 0.5299(2) 0.2607(5) 0.039(3) Uani 1 1 d . . .
C152 C -0.7435(9) 0.5231(3) 0.2538(6) 0.064(4) Uani 1 1 d . . .
H15D H -0.7321 0.5172 0.2174 0.076 Uiso 1 1 calc R . .
C153 C -0.6640(11) 0.5245(4) 0.2981(8) 0.085(5) Uani 1 1 d . . .
H15E H -0.5984 0.5189 0.2931 0.102 Uiso 1 1 calc R . .
C154 C -0.6825(16) 0.5345(4) 0.3520(8) 0.105(7) Uani 1 1 d . . .
H15F H -0.6278 0.5368 0.3827 0.127 Uiso 1 1 calc R . .
C155 C -0.7774(14) 0.5408(3) 0.3602(6) 0.085(5) Uani 1 1 d . . .
H15G H -0.7893 0.5464 0.3967 0.102 Uiso 1 1 calc R . .
C156 C -0.8557(10) 0.5390(3) 0.3147(5) 0.056(3) Uani 1 1 d . . .
H15H H -0.9219 0.5438 0.3196 0.067 Uiso 1 1 calc R . .
C157 C -0.9186(7) 0.4619(2) 0.2767(4) 0.038(3) Uani 1 1 d D . .
H15I H -0.9424 0.4465 0.3021 0.046 Uiso 1 1 calc R . .
H15J H -0.8737 0.4770 0.3006 0.046 Uiso 1 1 calc R . .
C158 C -0.8561(9) 0.4437(3) 0.2354(5) 0.060(4) Uani 1 1 d D . .
H15K H -0.7993 0.4327 0.2583 0.090 Uiso 1 1 calc R . .
H15L H -0.8313 0.4590 0.2107 0.090 Uiso 1 1 calc R . .
H15M H -0.8999 0.4285 0.2121 0.090 Uiso 1 1 calc R . .
C159 C -1.1407(8) 0.4372(2) 0.2481(4) 0.036(3) Uani 1 1 d . . .
H15N H -1.2010 0.4400 0.2653 0.043 Uiso 1 1 calc R . .
H15O H -1.0887 0.4266 0.2763 0.043 Uiso 1 1 calc R . .
C160 C -1.1670(8) 0.4165(3) 0.1959(5) 0.048(3) Uani 1 1 d . . .
H16A H -1.1911 0.3960 0.2067 0.072 Uiso 1 1 calc R . .
H16B H -1.1072 0.4134 0.1790 0.072 Uiso 1 1 calc R . .
H16C H -1.2196 0.4266 0.1682 0.072 Uiso 1 1 calc R . .
C161 C -1.1815(10) 0.6020(3) 0.1018(5) 0.057(4) Uani 1 1 d . . .
H16D H -1.1763 0.5999 0.0631 0.069 Uiso 1 1 calc R . .
C162 C -1.2098(11) 0.6319(3) 0.1205(6) 0.071(4) Uani 1 1 d . . .
H16E H -1.2225 0.6495 0.0956 0.085 Uiso 1 1 calc R . .
C163 C -1.2177(10) 0.6340(3) 0.1771(5) 0.055(3) Uani 1 1 d . . .
C164 C -1.1974(10) 0.6092(3) 0.2114(5) 0.058(4) Uani 1 1 d . . .
H16F H -1.2012 0.6111 0.2504 0.070 Uiso 1 1 calc R . .
C165 C -1.1702(10) 0.5800(3) 0.1898(5) 0.062(4) Uani 1 1 d . . .
H16G H -1.1578 0.5623 0.2145 0.074 Uiso 1 1 calc R . .
C166 C -1.2483(12) 0.6644(4) 0.1973(6) 0.081(4) Uani 1 1 d . . .
C171 C -0.9860(9) 0.4746(3) 0.0799(5) 0.050(3) Uani 1 1 d . . .
H17A H -0.9352 0.4881 0.0994 0.060 Uiso 1 1 calc R . .
C172 C -0.9563(8) 0.4456(3) 0.0610(5) 0.046(3) Uani 1 1 d . . .
H17B H -0.8880 0.4392 0.0686 0.055 Uiso 1 1 calc R . .
C173 C -1.0297(8) 0.4266(2) 0.0310(4) 0.032(3) Uani 1 1 d . . .
C174 C -1.1320(8) 0.4365(3) 0.0213(5) 0.049(3) Uani 1 1 d . . .
H17C H -1.1842 0.4239 0.0007 0.059 Uiso 1 1 calc R . .
C175 C -1.1505(8) 0.4652(3) 0.0435(5) 0.039(3) Uani 1 1 d . . .
H17E H -1.2184 0.4720 0.0379 0.047 Uiso 1 1 calc R . .
C176 C -1.0065(8) 0.3970(3) 0.0076(5) 0.042(3) Uani 1 1 d . . .
Fe2 Fe -0.06031(10) 0.51976(3) 0.60785(6) 0.0304(4) Uani 1 1 d . . .
N21 N 0.0127(6) 0.47922(19) 0.6179(3) 0.030(2) Uani 1 1 d . . .
N22 N -0.0150(6) 0.52570(19) 0.5356(3) 0.034(2) Uani 1 1 d . . .
N23 N -0.1210(6) 0.56233(18) 0.6014(3) 0.034(2) Uani 1 1 d . . .
N24 N -0.1114(6) 0.51253(19) 0.6773(3) 0.030(2) Uani 1 1 d . . .
N25 N 0.0761(8) 0.5416(2) 0.6578(4) 0.056(3) Uani 1 1 d . . .
N26 N 0.3765(12) 0.6129(3) 0.7702(7) 0.127(6) Uani 1 1 d . . .
N27 N -0.1948(7) 0.4987(2) 0.5594(4) 0.037(2) Uani 1 1 d . . .
N28 N -0.5096(8) 0.4497(3) 0.4161(4) 0.056(3) Uani 1 1 d . . .
C201 C 0.0881(8) 0.4708(3) 0.5895(4) 0.038(3) Uani 1 1 d . A .
C202 C 0.0809(7) 0.4783(2) 0.5316(4) 0.028(3) Uani 1 1 d . . .
C203 C 0.0157(7) 0.5015(2) 0.5046(4) 0.031(3) Uani 1 1 d . . .
C204 C -0.0200(8) 0.5058(3) 0.4454(4) 0.037(3) Uani 1 1 d . . .
C205 C -0.0661(8) 0.5357(2) 0.4388(4) 0.038(3) Uani 1 1 d . . .
C206 C -0.0589(7) 0.5477(2) 0.4945(4) 0.031(3) Uani 1 1 d . . .
C207 C -0.0784(8) 0.5783(2) 0.5128(4) 0.035(3) Uani 1 1 d . . .
C208 C -0.0921(8) 0.5858(2) 0.5666(5) 0.040(3) Uani 1 1 d . . .
C209 C -0.0893(8) 0.6165(2) 0.5946(5) 0.040(3) Uani 1 1 d . . .
C210 C -0.1281(8) 0.6117(2) 0.6420(5) 0.040(3) Uani 1 1 d . . .
C211 C -0.1462(8) 0.5779(2) 0.6477(4) 0.033(3) Uani 1 1 d . . .
C212 C -0.1974(8) 0.5620(2) 0.6853(4) 0.036(3) Uani 1 1 d . . .
C213 C -0.1901(7) 0.5291(2) 0.6919(4) 0.029(3) Uani 1 1 d . . .
C214 C -0.2538(8) 0.5089(3) 0.7183(4) 0.036(3) Uani 1 1 d . . .
C215 C -0.2086(8) 0.4802(2) 0.7232(4) 0.032(3) Uani 1 1 d . . .
C216 C -0.1176(7) 0.4826(2) 0.7005(4) 0.027(2) Uani 1 1 d . . .
C217 C -0.0371(7) 0.4613(2) 0.7049(4) 0.032(3) Uani 1 1 d . . .
C218 C 0.0350(7) 0.4642(2) 0.6707(4) 0.027(2) Uani 1 1 d . . .
C219 C 0.1324(7) 0.4502(2) 0.6765(4) 0.034(3) Uani 1 1 d . A .
C220 C 0.1665(8) 0.4540(2) 0.6266(4) 0.035(3) Uani 1 1 d . . .
C221 C 0.1448(8) 0.4612(3) 0.4972(4) 0.031(3) Uani 1 1 d . . .
C222 C 0.1364(8) 0.4294(3) 0.4881(4) 0.039(3) Uani 1 1 d . . .
H22A H 0.0908 0.4175 0.5053 0.046 Uiso 1 1 calc R . .
C223 C 0.1944(9) 0.4143(3) 0.4536(5) 0.051(3) Uani 1 1 d . . .
H22B H 0.1889 0.3921 0.4479 0.061 Uiso 1 1 calc R . .
C224 C 0.2585(9) 0.4312(3) 0.4283(5) 0.050(3) Uani 1 1 d . . .
H22C H 0.2973 0.4210 0.4046 0.060 Uiso 1 1 calc R . .
C225 C 0.2678(8) 0.4632(3) 0.4368(5) 0.048(3) Uani 1 1 d . . .
H22D H 0.3133 0.4749 0.4192 0.058 Uiso 1 1 calc R . .
C226 C 0.2107(8) 0.4785(3) 0.4711(5) 0.047(3) Uani 1 1 d . . .
H22E H 0.2167 0.5006 0.4767 0.057 Uiso 1 1 calc R . .
C227 C -0.0209(8) 0.4819(3) 0.4002(5) 0.044(3) Uani 1 1 d . . .
H22F H 0.0460 0.4719 0.4047 0.053 Uiso 1 1 calc R . .
H22G H -0.0347 0.4925 0.3627 0.053 Uiso 1 1 calc R . .
C228 C -0.0985(10) 0.4571(3) 0.4020(5) 0.056(4) Uani 1 1 d . . .
H22H H -0.0961 0.4416 0.3720 0.084 Uiso 1 1 calc R . .
H22I H -0.1651 0.4668 0.3961 0.084 Uiso 1 1 calc R . .
H22J H -0.0850 0.4466 0.4389 0.084 Uiso 1 1 calc R . .
C229 C -0.1305(8) 0.5478(3) 0.3861(5) 0.045(3) Uani 1 1 d . . .
H22K H -0.1158 0.5357 0.3532 0.054 Uiso 1 1 calc R . .
H22L H -0.1135 0.5701 0.3807 0.054 Uiso 1 1 calc R . .
C230 C -0.2408(8) 0.5452(3) 0.3873(5) 0.063(4) Uani 1 1 d . . .
H23A H -0.2796 0.5535 0.3518 0.094 Uiso 1 1 calc R . .
H23B H -0.2561 0.5574 0.4193 0.094 Uiso 1 1 calc R . .
H23C H -0.2584 0.5231 0.3916 0.094 Uiso 1 1 calc R . .
C231 C -0.0868(10) 0.6046(3) 0.4685(5) 0.051(3) Uani 1 1 d . . .
C232 C -0.0048(11) 0.6108(3) 0.4430(5) 0.066(4) Uani 1 1 d . . .
H23D H 0.0565 0.5997 0.4537 0.079 Uiso 1 1 calc R . .
C233 C -0.0163(15) 0.6349(3) 0.3996(6) 0.083(5) Uani 1 1 d . . .
H23E H 0.0389 0.6409 0.3828 0.100 Uiso 1 1 calc R . .
C234 C -0.1088(17) 0.6489(3) 0.3831(7) 0.088(5) Uani 1 1 d . . .
H23F H -0.1174 0.6640 0.3534 0.106 Uiso 1 1 calc R . .
C235 C -0.1860(13) 0.6418(3) 0.4073(6) 0.073(4) Uani 1 1 d . . .
H23G H -0.2482 0.6522 0.3948 0.088 Uiso 1 1 calc R . .
C236 C -0.1792(11) 0.6193(3) 0.4509(5) 0.061(4) Uani 1 1 d . . .
H23H H -0.2353 0.6144 0.4678 0.073 Uiso 1 1 calc R . .
C237 C -0.0456(9) 0.6461(3) 0.5765(5) 0.052(3) Uani 1 1 d . . .
H23I H -0.0668 0.6642 0.5975 0.062 Uiso 1 1 calc R . .
H23J H -0.0707 0.6496 0.5355 0.062 Uiso 1 1 calc R . .
C238 C 0.0668(10) 0.6441(3) 0.5876(6) 0.077(4) Uani 1 1 d . . .
H23K H 0.0947 0.6637 0.5757 0.115 Uiso 1 1 calc R . .
H23L H 0.0876 0.6264 0.5662 0.115 Uiso 1 1 calc R . .
H23M H 0.0914 0.6407 0.6282 0.115 Uiso 1 1 calc R . .
C239 C -0.1303(9) 0.6363(3) 0.6877(5) 0.054(3) Uani 1 1 d . . .
H23N H -0.1920 0.6331 0.7035 0.065 Uiso 1 1 calc R . .
H23O H -0.1349 0.6573 0.6698 0.065 Uiso 1 1 calc R . .
C240 C -0.0398(11) 0.6360(3) 0.7367(6) 0.081(5) Uani 1 1 d . . .
H24A H -0.0481 0.6524 0.7641 0.121 Uiso 1 1 calc R . .
H24B H 0.0216 0.6399 0.7219 0.121 Uiso 1 1 calc R . .
H24C H -0.0352 0.6154 0.7554 0.121 Uiso 1 1 calc R . .
C241 C -0.2503(8) 0.5805(2) 0.7240(5) 0.035(3) Uani 1 1 d . . .
C242 C -0.3390(8) 0.5967(3) 0.6999(6) 0.053(3) Uani 1 1 d . . .
H24D H -0.3650 0.5957 0.6604 0.064 Uiso 1 1 calc R . .
C243 C -0.3874(10) 0.6145(3) 0.7364(6) 0.057(3) Uani 1 1 d . . .
H24E H -0.4480 0.6254 0.7221 0.068 Uiso 1 1 calc R . .
C244 C -0.3444(14) 0.6159(3) 0.7946(7) 0.084(5) Uani 1 1 d . . .
H24F H -0.3747 0.6285 0.8194 0.101 Uiso 1 1 calc R . .
C245 C -0.2589(10) 0.5991(3) 0.8154(5) 0.054(3) Uani 1 1 d . . .
H24G H -0.2326 0.5998 0.8549 0.065 Uiso 1 1 calc R . .
C246 C -0.2118(9) 0.5819(2) 0.7823(5) 0.040(3) Uani 1 1 d . . .
H24H H -0.1526 0.5706 0.7979 0.048 Uiso 1 1 calc R . .
C247 C -0.3568(7) 0.5167(2) 0.7290(4) 0.031(3) Uani 1 1 d . . .
H24I H -0.3542 0.5374 0.7482 0.038 Uiso 1 1 calc R . .
H24J H -0.3760 0.5007 0.7551 0.038 Uiso 1 1 calc R . .
C248 C -0.4364(8) 0.5178(3) 0.6763(5) 0.060(4) Uani 1 1 d . . .
H24K H -0.5014 0.5225 0.6867 0.090 Uiso 1 1 calc R . .
H24L H -0.4398 0.4974 0.6570 0.090 Uiso 1 1 calc R . .
H24M H -0.4198 0.5343 0.6510 0.090 Uiso 1 1 calc R . .
C249 C -0.2527(8) 0.4495(2) 0.7388(4) 0.034(3) Uani 1 1 d . . .
H24N H -0.3110 0.4539 0.7569 0.041 Uiso 1 1 calc R . .
H24O H -0.2020 0.4381 0.7666 0.041 Uiso 1 1 calc R . .
C250 C -0.2860(8) 0.4285(3) 0.6868(5) 0.051(3) Uani 1 1 d . . .
H25A H -0.3141 0.4089 0.6985 0.076 Uiso 1 1 calc R . .
H25B H -0.2281 0.4237 0.6692 0.076 Uiso 1 1 calc R . .
H25C H -0.3370 0.4395 0.6595 0.076 Uiso 1 1 calc R . .
C251 C -0.0253(7) 0.4356(3) 0.7474(5) 0.034(3) Uani 1 1 d . . .
C252 C -0.0100(8) 0.4428(3) 0.8052(5) 0.047(3) Uani 1 1 d . . .
H25D H -0.0096 0.4642 0.8166 0.056 Uiso 1 1 calc R . .
C253 C 0.0042(8) 0.4201(3) 0.8455(5) 0.047(3) Uani 1 1 d . . .
H25E H 0.0141 0.4254 0.8846 0.057 Uiso 1 1 calc R . .
C254 C 0.0039(8) 0.3883(3) 0.8284(5) 0.044(3) Uani 1 1 d . . .
H25F H 0.0133 0.3721 0.8562 0.053 Uiso 1 1 calc R . .
C255 C -0.0099(8) 0.3804(3) 0.7711(5) 0.046(3) Uani 1 1 d . . .
H25G H -0.0094 0.3590 0.7597 0.055 Uiso 1 1 calc R . .
C256 C -0.0245(7) 0.4044(3) 0.7309(5) 0.038(3) Uani 1 1 d . . .
H25H H -0.0340 0.3993 0.6918 0.046 Uiso 1 1 calc R . .
C257 C 0.1961(8) 0.4387(3) 0.7306(5) 0.045(3) Uani 1 1 d . . .
H25I H 0.2559 0.4279 0.7217 0.053 Uiso 1 1 calc R A .
H25J H 0.1574 0.4232 0.7485 0.053 Uiso 1 1 calc R . .
C258 C 0.2306(9) 0.4654(3) 0.7732(5) 0.057(3) Uani 1 1 d . A .
H25K H 0.2712 0.4566 0.8077 0.085 Uiso 1 1 calc R . .
H25L H 0.1718 0.4761 0.7827 0.085 Uiso 1 1 calc R . .
H25M H 0.2708 0.4806 0.7562 0.085 Uiso 1 1 calc R . .
C25A C 0.2684(8) 0.4438(3) 0.6170(5) 0.059(4) Uani 0.64 1 d PD A 2
H25N H 0.3209 0.4510 0.6487 0.071 Uiso 0.64 1 calc PR A 2
H25O H 0.2821 0.4531 0.5814 0.071 Uiso 0.64 1 calc PR A 2
C26A C 0.2695(12) 0.4040(3) 0.6129(7) 0.040(4) Uani 0.64 1 d PDU A 2
H26A H 0.3353 0.3969 0.6065 0.059 Uiso 0.64 1 calc PR A 2
H26B H 0.2176 0.3970 0.5813 0.059 Uiso 0.64 1 calc PR A 2
H26C H 0.2564 0.3950 0.6484 0.059 Uiso 0.64 1 calc PR A 2
C25B C 0.2684(8) 0.4438(3) 0.6170(5) 0.059(4) Uani 0.36 1 d PD A 1
H25P H 0.2664 0.4338 0.5795 0.071 Uiso 0.36 1 calc PR A 1
H25Q H 0.3038 0.4300 0.6475 0.071 Uiso 0.36 1 calc PR A 1
C26B C 0.314(3) 0.4813(6) 0.6206(17) 0.086(13) Uiso 0.36 1 d PD A 1
H26X H 0.3841 0.4810 0.6152 0.129 Uiso 0.36 1 calc PR A 1
H26Y H 0.3111 0.4903 0.6578 0.129 Uiso 0.36 1 calc PR A 1
H26Z H 0.2739 0.4941 0.5909 0.129 Uiso 0.36 1 calc PR A 1
C261 C 0.0800(12) 0.5511(3) 0.7117(7) 0.078(4) Uani 1 1 d . . .
H26D H 0.0257 0.5459 0.7299 0.093 Uiso 1 1 calc R . .
C262 C 0.1578(11) 0.5678(4) 0.7410(6) 0.071(4) Uani 1 1 d . . .
H26E H 0.1584 0.5743 0.7789 0.085 Uiso 1 1 calc R . .
C263 C 0.2338(11) 0.5747(3) 0.7145(7) 0.068(4) Uani 1 1 d . . .
C264 C 0.2375(11) 0.5639(4) 0.6609(7) 0.085(5) Uani 1 1 d . . .
H26F H 0.2934 0.5672 0.6430 0.103 Uiso 1 1 calc R . .
C265 C 0.1544(11) 0.5480(4) 0.6359(6) 0.081(4) Uani 1 1 d . . .
H26G H 0.1534 0.5408 0.5984 0.097 Uiso 1 1 calc R . .
C266 C 0.3147(13) 0.5954(4) 0.7463(6) 0.081(4) Uani 1 1 d . . .
C271 C -0.1940(9) 0.4690(3) 0.5397(5) 0.046(3) Uani 1 1 d . . .
H27A H -0.1360 0.4565 0.5519 0.055 Uiso 1 1 calc R . .
C272 C -0.2729(9) 0.4559(3) 0.5030(5) 0.052(3) Uani 1 1 d . . .
H27B H -0.2675 0.4354 0.4881 0.062 Uiso 1 1 calc R . .
C273 C -0.3601(8) 0.4729(3) 0.4882(5) 0.042(3) Uani 1 1 d . . .
C274 C -0.3622(9) 0.5035(3) 0.5088(5) 0.052(3) Uani 1 1 d . . .
H27C H -0.4207 0.5161 0.4987 0.062 Uiso 1 1 calc R . .
C275 C -0.2813(9) 0.5149(3) 0.5426(6) 0.058(4) Uani 1 1 d . . .
H27D H -0.2842 0.5359 0.5560 0.070 Uiso 1 1 calc R . .
C276 C -0.4465(9) 0.4599(3) 0.4482(5) 0.041(3) Uani 1 1 d . . .
Fe3 Fe 0.43030(10) -0.20682(3) 0.03421(6) 0.0283(4) Uani 1 1 d . . .
N31 N 0.4578(6) -0.21272(18) -0.0425(3) 0.026(2) Uani 1 1 d . B .
N32 N 0.3585(6) -0.24721(19) 0.0285(3) 0.028(2) Uani 1 1 d . B .
N33 N 0.3962(5) -0.19961(19) 0.1093(3) 0.026(2) Uani 1 1 d . B .
N34 N 0.5085(6) -0.16798(17) 0.0433(3) 0.0226(19) Uani 1 1 d . B .
N35 N 0.5701(6) -0.2336(2) 0.0698(4) 0.037(2) Uani 1 1 d . . .
N36 N 0.9253(11) -0.2891(3) 0.1406(6) 0.110(5) Uani 1 1 d . . .
N37 N 0.2907(6) -0.18202(19) -0.0065(3) 0.032(2) Uani 1 1 d . . .
N38 N -0.0181(8) -0.1367(3) -0.1588(5) 0.073(4) Uani 1 1 d . . .
C301 C 0.3955(8) -0.2316(2) -0.0840(4) 0.034(3) Uani 1 1 d . B .
C302 C 0.3610(9) -0.2602(3) -0.0695(5) 0.050(3) Uani 1 1 d . . .
C303 C 0.3597(8) -0.2692(2) -0.0128(5) 0.042(3) Uani 1 1 d . B .
C304 C 0.3585(8) -0.3009(2) 0.0100(5) 0.041(3) Uani 1 1 d . . .
C305 C 0.3555(8) -0.2971(2) 0.0666(5) 0.034(3) Uani 1 1 d . B .
C306 C 0.3470(7) -0.2643(2) 0.0761(5) 0.036(3) Uani 1 1 d . . .
C307 C 0.3159(7) -0.2492(2) 0.1219(4) 0.030(3) Uani 1 1 d . B .
C308 C 0.3207(7) -0.2167(3) 0.1288(4) 0.035(3) Uani 1 1 d . . .
C309 C 0.2610(7) -0.1952(2) 0.1568(4) 0.032(3) Uani 1 1 d . B .
C310 C 0.3032(7) -0.1658(2) 0.1559(4) 0.028(3) Uani 1 1 d . . .
C311 C 0.3900(7) -0.1686(2) 0.1295(4) 0.025(2) Uani 1 1 d . B .
C312 C 0.4704(7) -0.1477(2) 0.1310(4) 0.029(3) Uani 1 1 d . . .
C313 C 0.5367(7) -0.1519(2) 0.0937(4) 0.029(3) Uani 1 1 d . B .
C314 C 0.6391(8) -0.1398(2) 0.0993(5) 0.035(3) Uani 1 1 d . . .
C315 C 0.6698(7) -0.1476(2) 0.0490(5) 0.032(3) Uani 1 1 d . B .
C316 C 0.5861(7) -0.1631(2) 0.0145(4) 0.027(2) Uani 1 1 d . . .
C317 C 0.5718(8) -0.1693(2) -0.0459(4) 0.033(3) Uani 1 1 d . B .
C318 C 0.4963(8) -0.1891(2) -0.0720(4) 0.033(3) Uani 1 1 d . . .
C319 C 0.4530(7) -0.1912(2) -0.1324(4) 0.030(3) Uani 1 1 d . B .
C320 C 0.3903(8) -0.2166(3) -0.1389(4) 0.042(3) Uani 1 1 d . . .
C321 C 0.3437(17) -0.2862(6) -0.1155(11) 0.060(5) Uani 0.50 1 d PGU B 1
C322 C 0.2439(16) -0.2954(6) -0.1302(10) 0.071(11) Uani 0.50 1 d PG B 1
H32A H 0.1956 -0.2872 -0.1100 0.085 Uiso 0.50 1 calc PR B 1
C323 C 0.2147(15) -0.3164(6) -0.1746(10) 0.089(7) Uani 0.50 1 d PGU B 1
H32B H 0.1465 -0.3226 -0.1847 0.107 Uiso 0.50 1 calc PR B 1
C324 C 0.285(2) -0.3283(5) -0.2042(9) 0.083(7) Uani 0.50 1 d PGU B 1
H32C H 0.2654 -0.3427 -0.2345 0.100 Uiso 0.50 1 calc PR B 1
C325 C 0.3851(19) -0.3192(6) -0.1894(11) 0.099(14) Uani 0.50 1 d PG B 1
H32D H 0.4334 -0.3274 -0.2096 0.119 Uiso 0.50 1 calc PR B 1
C326 C 0.4143(15) -0.2982(6) -0.1450(13) 0.090(12) Uani 0.50 1 d PG B 1
H32E H 0.4826 -0.2919 -0.1350 0.108 Uiso 0.50 1 calc PR B 1
C32A C 0.3022(16) -0.2806(7) -0.1145(12) 0.060(5) Uani 0.50 1 d PGU B 2
C32B C 0.3609(13) -0.2950(6) -0.1489(12) 0.067(7) Uani 0.50 1 d PGU B 2
H32F H 0.4311 -0.2912 -0.1427 0.080 Uiso 0.50 1 calc PR B 2
C32C C 0.3170(17) -0.3150(6) -0.1923(11) 0.081(6) Uani 0.50 1 d PGU B 2
H32G H 0.3571 -0.3248 -0.2158 0.098 Uiso 0.50 1 calc PR B 2
C32D C 0.2143(18) -0.3206(6) -0.2014(10) 0.090(7) Uani 0.50 1 d PGU B 2
H32H H 0.1843 -0.3342 -0.2311 0.109 Uiso 0.50 1 calc PR B 2
C32E C 0.1556(14) -0.3062(6) -0.1671(10) 0.089(7) Uani 0.50 1 d PGU B 2
H32I H 0.0854 -0.3100 -0.1733 0.107 Uiso 0.50 1 calc PR B 2
C32F C 0.1995(16) -0.2862(7) -0.1236(11) 0.085(14) Uani 0.50 1 d PG B 2
H32J H 0.1594 -0.2764 -0.1002 0.102 Uiso 0.50 1 calc PR B 2
C327 C 0.3739(11) -0.3319(3) -0.0208(6) 0.066(4) Uani 1 1 d . B .
H32K H 0.3548 -0.3499 0.0011 0.080 Uiso 1 1 calc R . .
H32L H 0.3296 -0.3320 -0.0586 0.080 Uiso 1 1 calc R . .
C328 C 0.4789(13) -0.3356(3) -0.0279(7) 0.099(6) Uani 1 1 d . . .
H32M H 0.4861 -0.3555 -0.0474 0.149 Uiso 1 1 calc R B .
H32N H 0.5229 -0.3358 0.0094 0.149 Uiso 1 1 calc R . .
H32O H 0.4975 -0.3181 -0.0503 0.149 Uiso 1 1 calc R . .
C329 C 0.3779(9) -0.3240(3) 0.1093(5) 0.047(3) Uani 1 1 d . . .
H32P H 0.3693 -0.3444 0.0888 0.057 Uiso 1 1 calc R B .
H32Q H 0.3292 -0.3234 0.1353 0.057 Uiso 1 1 calc R . .
C330 C 0.4846(9) -0.3221(3) 0.1440(6) 0.072(4) Uani 1 1 d . B .
H33A H 0.4957 -0.3396 0.1710 0.107 Uiso 1 1 calc R . .
H33B H 0.4931 -0.3021 0.1648 0.107 Uiso 1 1 calc R . .
H33C H 0.5331 -0.3233 0.1186 0.107 Uiso 1 1 calc R . .
C331 C 0.2807(8) -0.2683(2) 0.1673(5) 0.035(3) Uani 1 1 d . . .
C332 C 0.1928(8) -0.2861(2) 0.1547(5) 0.038(3) Uani 1 1 d . B .
H33D H 0.1527 -0.2859 0.1178 0.045 Uiso 1 1 calc R . .
C333 C 0.1655(8) -0.3044(3) 0.1985(5) 0.043(3) Uani 1 1 d . . .
H33E H 0.1065 -0.3169 0.1907 0.051 Uiso 1 1 calc R B .
C334 C 0.2212(10) -0.3045(3) 0.2515(5) 0.051(3) Uani 1 1 d . B .
H33F H 0.2012 -0.3169 0.2804 0.062 Uiso 1 1 calc R . .
C335 C 0.3066(9) -0.2867(3) 0.2632(5) 0.046(3) Uani 1 1 d . . .
H33G H 0.3458 -0.2868 0.3004 0.055 Uiso 1 1 calc R B .
C336 C 0.3366(8) -0.2682(3) 0.2211(5) 0.042(3) Uani 1 1 d . B .
H33H H 0.3955 -0.2557 0.2297 0.050 Uiso 1 1 calc R . .
C337 C 0.1618(7) -0.2034(3) 0.1713(4) 0.035(3) Uani 1 1 d . . .
H33I H 0.1427 -0.1870 0.1966 0.042 Uiso 1 1 calc R B .
H33J H 0.1676 -0.2236 0.1920 0.042 Uiso 1 1 calc R . .
C338 C 0.0776(7) -0.2062(3) 0.1170(4) 0.048(3) Uani 1 1 d . B .
H33K H 0.0139 -0.2117 0.1282 0.072 Uiso 1 1 calc R . .
H33L H 0.0959 -0.2226 0.0920 0.072 Uiso 1 1 calc R . .
H33M H 0.0705 -0.1860 0.0969 0.072 Uiso 1 1 calc R . .
C339 C 0.2563(8) -0.1352(2) 0.1688(4) 0.039(3) Uani 1 1 d . B .
H33N H 0.3040 -0.1236 0.1978 0.047 Uiso 1 1 calc R . .
H33O H 0.1955 -0.1397 0.1848 0.047 Uiso 1 1 calc R . .
C340 C 0.2275(9) -0.1145(3) 0.1154(5) 0.049(3) Uani 1 1 d . . .
H34A H 0.1966 -0.0949 0.1254 0.074 Uiso 1 1 calc R B .
H34B H 0.1799 -0.1259 0.0867 0.074 Uiso 1 1 calc R . .
H34C H 0.2879 -0.1095 0.1002 0.074 Uiso 1 1 calc R . .
C341 C 0.4823(8) -0.1204(2) 0.1703(5) 0.035(3) Uani 1 1 d . B .
C342 C 0.4960(8) -0.1251(3) 0.2278(5) 0.044(3) Uani 1 1 d . . .
H34D H 0.4936 -0.1460 0.2416 0.053 Uiso 1 1 calc R B .
C343 C 0.5135(8) -0.0999(3) 0.2672(5) 0.047(3) Uani 1 1 d . B .
H34E H 0.5249 -0.1038 0.3068 0.057 Uiso 1 1 calc R . .
C344 C 0.5135(8) -0.0697(3) 0.2463(6) 0.047(3) Uani 1 1 d . . .
H34F H 0.5254 -0.0525 0.2719 0.056 Uiso 1 1 calc R B .
C345 C 0.4964(8) -0.0642(3) 0.1887(5) 0.044(3) Uani 1 1 d . B .
H34G H 0.4926 -0.0432 0.1749 0.052 Uiso 1 1 calc R . .
C346 C 0.4844(7) -0.0895(2) 0.1505(5) 0.036(3) Uani 1 1 d . . .
H34H H 0.4778 -0.0856 0.1110 0.043 Uiso 1 1 calc R B .
C347 C 0.7023(8) -0.1259(3) 0.1503(5) 0.044(3) Uani 1 1 d . B .
H34I H 0.6627 -0.1101 0.1669 0.053 Uiso 1 1 calc R . .
H34J H 0.7601 -0.1150 0.1391 0.053 Uiso 1 1 calc R . .
C348 C 0.7413(9) -0.1509(3) 0.1954(5) 0.056(3) Uani 1 1 d . . .
H34K H 0.7826 -0.1408 0.2283 0.084 Uiso 1 1 calc R B .
H34L H 0.7817 -0.1665 0.1794 0.084 Uiso 1 1 calc R . .
H34M H 0.6843 -0.1615 0.2072 0.084 Uiso 1 1 calc R . .
C349 C 0.7744(7) -0.1455(2) 0.0376(5) 0.034(3) Uani 1 1 d . . .
H34N H 0.8155 -0.1317 0.0661 0.041 Uiso 1 1 calc R B .
H34O H 0.7733 -0.1362 -0.0004 0.041 Uiso 1 1 calc R . .
C350 C 0.8219(8) -0.1794(3) 0.0403(6) 0.064(4) Uani 1 1 d . B .
H35A H 0.8903 -0.1781 0.0328 0.096 Uiso 1 1 calc R . .
H35B H 0.7814 -0.1929 0.0117 0.096 Uiso 1 1 calc R . .
H35C H 0.8234 -0.1884 0.0780 0.096 Uiso 1 1 calc R . .
C351 C 0.6353(8) -0.1516(2) -0.0792(4) 0.036(3) Uani 1 1 d . . .
C352 C 0.6307(7) -0.1185(3) -0.0809(4) 0.037(3) Uani 1 1 d . B .
H35D H 0.5890 -0.1074 -0.0599 0.044 Uiso 1 1 calc R . .
C353 C 0.6882(8) -0.1022(3) -0.1138(5) 0.042(3) Uani 1 1 d . . .
H35E H 0.6853 -0.0798 -0.1155 0.050 Uiso 1 1 calc R B .
C354 C 0.7498(9) -0.1185(3) -0.1439(5) 0.053(3) Uani 1 1 d . B .
H35F H 0.7897 -0.1071 -0.1656 0.064 Uiso 1 1 calc R . .
C355 C 0.7538(8) -0.1505(3) -0.1429(5) 0.049(3) Uani 1 1 d . . .
H35G H 0.7956 -0.1613 -0.1642 0.059 Uiso 1 1 calc R B .
C356 C 0.6966(8) -0.1673(3) -0.1107(5) 0.048(3) Uani 1 1 d . B .
H35H H 0.6994 -0.1897 -0.1102 0.058 Uiso 1 1 calc R . .
C357 C 0.4595(9) -0.1671(3) -0.1765(4) 0.042(3) Uani 1 1 d . . .
H35I H 0.4378 -0.1764 -0.2146 0.050 Uiso 1 1 calc R B .
H35J H 0.5299 -0.1600 -0.1733 0.050 Uiso 1 1 calc R . .
C358 C 0.3921(9) -0.1383(3) -0.1697(5) 0.056(4) Uani 1 1 d . B .
H35K H 0.3972 -0.1227 -0.1991 0.085 Uiso 1 1 calc R . .
H35L H 0.4142 -0.1289 -0.1322 0.085 Uiso 1 1 calc R . .
H35M H 0.3223 -0.1452 -0.1734 0.085 Uiso 1 1 calc R . .
C35A C 0.3175(9) -0.2247(3) -0.1925(5) 0.050(3) Uani 0.40 1 d P B 1
H35N H 0.3295 -0.2109 -0.2238 0.060 Uiso 0.40 1 calc PR B 1
H35O H 0.3275 -0.2468 -0.2032 0.060 Uiso 0.40 1 calc PR B 1
C36A C 0.2117(18) -0.2203(7) -0.1828(11) 0.047(8) Uani 0.40 1 d P B 1
H36A H 0.1643 -0.2258 -0.2174 0.071 Uiso 0.40 1 calc PR B 1
H36B H 0.2018 -0.1982 -0.1730 0.071 Uiso 0.40 1 calc PR B 1
H36C H 0.2004 -0.2339 -0.1516 0.071 Uiso 0.40 1 calc PR B 1
C35B C 0.3175(9) -0.2247(3) -0.1925(5) 0.050(3) Uani 0.60 1 d P B 2
H35P H 0.2725 -0.2416 -0.1838 0.060 Uiso 0.60 1 calc PR B 2
H35Q H 0.2755 -0.2060 -0.2047 0.060 Uiso 0.60 1 calc PR B 2
C36B C 0.3638(14) -0.2348(6) -0.2389(8) 0.064(6) Uani 0.60 1 d P B 2
H36D H 0.3117 -0.2399 -0.2717 0.096 Uiso 0.60 1 calc PR B 2
H36E H 0.4048 -0.2536 -0.2276 0.096 Uiso 0.60 1 calc PR B 2
H36F H 0.4064 -0.2179 -0.2489 0.096 Uiso 0.60 1 calc PR B 2
C361 C 0.6178(8) -0.2296(3) 0.1236(5) 0.043(3) Uani 1 1 d . . .
H36G H 0.5884 -0.2167 0.1484 0.052 Uiso 1 1 calc R . .
C362 C 0.7078(9) -0.2437(3) 0.1431(5) 0.055(3) Uani 1 1 d . . .
H36H H 0.7417 -0.2409 0.1811 0.065 Uiso 1 1 calc R . .
C363 C 0.7492(9) -0.2628(3) 0.1051(5) 0.049(3) Uani 1 1 d . . .
C364 C 0.6991(9) -0.2677(3) 0.0531(5) 0.052(3) Uani 1 1 d . . .
H36I H 0.7252 -0.2815 0.0282 0.062 Uiso 1 1 calc R . .
C365 C 0.6087(9) -0.2528(3) 0.0354(5) 0.048(3) Uani 1 1 d . . .
H36J H 0.5732 -0.2561 -0.0020 0.058 Uiso 1 1 calc R . .
C366 C 0.8477(11) -0.2778(3) 0.1273(7) 0.074(4) Uani 1 1 d . . .
C371 C 0.2013(8) -0.1973(3) -0.0182(5) 0.044(3) Uani 1 1 d . . .
H37A H 0.1963 -0.2170 0.0000 0.053 Uiso 1 1 calc R . .
C372 C 0.1180(8) -0.1865(2) -0.0541(5) 0.043(3) Uani 1 1 d . . .
H37B H 0.0563 -0.1976 -0.0596 0.052 Uiso 1 1 calc R . .
C373 C 0.1285(8) -0.1579(3) -0.0824(5) 0.039(3) Uani 1 1 d . . .
C374 C 0.2174(8) -0.1415(3) -0.0696(5) 0.041(3) Uani 1 1 d . . .
H37C H 0.2249 -0.1217 -0.0865 0.049 Uiso 1 1 calc R . .
C375 C 0.2939(8) -0.1544(3) -0.0322(4) 0.035(3) Uani 1 1 d . . .
H37D H 0.3546 -0.1428 -0.0236 0.042 Uiso 1 1 calc R . .
C376 C 0.0443(9) -0.1463(3) -0.1236(6) 0.048(3) Uani 1 1 d . . .
Fe4 Fe 0.60757(11) 0.28258(3) 0.46927(6) 0.0341(4) Uani 1 1 d . . .
N41 N 0.7512(6) 0.29051(19) 0.4814(3) 0.0272(19) Uani 1 1 d . . .
N42 N 0.6234(7) 0.26977(19) 0.5486(3) 0.037(2) Uani 1 1 d . . .
N43 N 0.4648(6) 0.27075(18) 0.4561(3) 0.032(2) Uani 1 1 d . . .
N44 N 0.5908(6) 0.2991(2) 0.3918(3) 0.034(2) Uani 1 1 d . . .
N45 N 0.6337(7) 0.2344(2) 0.4400(4) 0.052(3) Uani 1 1 d . . .
N46 N 0.6257(19) 0.1180(4) 0.3678(8) 0.193(10) Uani 1 1 d . . .
N47 N 0.5713(7) 0.3294(2) 0.4964(3) 0.039(2) Uani 1 1 d . . .
N48 N 0.4847(8) 0.4441(3) 0.5728(5) 0.074(3) Uani 1 1 d . . .
C401 C 0.8212(8) 0.2774(2) 0.5234(4) 0.035(3) Uani 1 1 d . . .
C402 C 0.8033(8) 0.2754(2) 0.5784(4) 0.031(3) Uani 1 1 d . . .
C403 C 0.7067(9) 0.2775(2) 0.5901(4) 0.037(3) Uani 1 1 d . . .
C404 C 0.6740(8) 0.2856(3) 0.6423(4) 0.038(3) Uani 1 1 d . . .
C405 C 0.5748(9) 0.2805(3) 0.6340(4) 0.043(3) Uani 1 1 d . . .
C406 C 0.5438(9) 0.2679(3) 0.5777(4) 0.038(3) Uani 1 1 d . . .
C407 C 0.4514(9) 0.2544(3) 0.5510(5) 0.048(3) Uani 1 1 d . . .
C408 C 0.4231(8) 0.2510(3) 0.4924(5) 0.049(3) Uani 1 1 d . . .
C409 C 0.3451(10) 0.2314(3) 0.4594(5) 0.059(4) Uani 1 1 d . . .
C410 C 0.3369(8) 0.2401(3) 0.4048(5) 0.047(3) Uani 1 1 d . . .
C411 C 0.4077(8) 0.2656(3) 0.4019(5) 0.044(3) Uani 1 1 d . . .
C412 C 0.4121(8) 0.2868(2) 0.3573(4) 0.036(3) Uani 1 1 d . . .
C413 C 0.4977(8) 0.3058(2) 0.3589(4) 0.032(3) Uani 1 1 d . . .
C414 C 0.5030(8) 0.3351(2) 0.3261(4) 0.031(3) Uani 1 1 d . . .
C415 C 0.6027(9) 0.3440(2) 0.3383(4) 0.037(3) Uani 1 1 d . . .
C416 C 0.6583(8) 0.3206(2) 0.3770(4) 0.033(3) Uani 1 1 d . . .
C417 C 0.7611(8) 0.3163(2) 0.3926(4) 0.031(3) Uani 1 1 d . . .
C418 C 0.8030(7) 0.2962(3) 0.4367(5) 0.037(3) Uani 1 1 d . . .
C419 C 0.9031(8) 0.2825(3) 0.4497(5) 0.037(3) Uani 1 1 d . . .
C420 C 0.9133(8) 0.2708(2) 0.5028(5) 0.035(3) Uani 1 1 d . . .
C421 C 0.8854(9) 0.2730(3) 0.6276(5) 0.047(3) Uani 1 1 d . . .
C422 C 0.9571(8) 0.2966(3) 0.6406(5) 0.050(3) Uani 1 1 d . . .
H42A H 0.9540 0.3141 0.6157 0.060 Uiso 1 1 calc R . .
C423 C 1.0341(10) 0.2959(4) 0.6888(5) 0.071(4) Uani 1 1 d . . .
H42B H 1.0812 0.3126 0.6968 0.085 Uiso 1 1 calc R . .
C424 C 1.0384(11) 0.2701(5) 0.7237(6) 0.085(5) Uani 1 1 d . . .
H42C H 1.0869 0.2697 0.7578 0.102 Uiso 1 1 calc R . .
C425 C 0.9743(12) 0.2448(4) 0.7108(6) 0.083(5) Uani 1 1 d . . .
H42D H 0.9816 0.2265 0.7339 0.099 Uiso 1 1 calc R . .
C426 C 0.9006(9) 0.2467(3) 0.6643(6) 0.060(4) Uani 1 1 d . . .
H42E H 0.8565 0.2293 0.6559 0.073 Uiso 1 1 calc R . .
C427 C 0.7352(9) 0.3018(3) 0.6930(5) 0.048(3) Uani 1 1 d . . .
H42F H 0.8021 0.2917 0.7026 0.058 Uiso 1 1 calc R . .
H42G H 0.7015 0.2996 0.7260 0.058 Uiso 1 1 calc R . .
C428 C 0.7471(10) 0.3365(3) 0.6800(5) 0.060(4) Uani 1 1 d . . .
H42H H 0.7872 0.3468 0.7130 0.090 Uiso 1 1 calc R . .
H42I H 0.6808 0.3464 0.6710 0.090 Uiso 1 1 calc R . .
H42J H 0.7808 0.3385 0.6474 0.090 Uiso 1 1 calc R . .
C429 C 0.5039(9) 0.2901(3) 0.6725(5) 0.055(3) Uani 1 1 d . . .
H42K H 0.5423 0.2949 0.7108 0.066 Uiso 1 1 calc R . .
H42L H 0.4573 0.2726 0.6759 0.066 Uiso 1 1 calc R . .
C430 C 0.4439(10) 0.3193(3) 0.6483(5) 0.066(4) Uani 1 1 d . . .
H43A H 0.3982 0.3254 0.6736 0.100 Uiso 1 1 calc R . .
H43B H 0.4051 0.3144 0.6107 0.100 Uiso 1 1 calc R . .
H43C H 0.4902 0.3366 0.6453 0.100 Uiso 1 1 calc R . .
C431 C 0.3850(9) 0.2425(3) 0.5881(5) 0.058(4) Uani 1 1 d . . .
C432 C 0.4183(11) 0.2191(3) 0.6293(6) 0.072(4) Uani 1 1 d . . .
H43D H 0.4821 0.2097 0.6302 0.086 Uiso 1 1 calc R . .
C433 C 0.3619(14) 0.2096(4) 0.6678(6) 0.089(5) Uani 1 1 d . . .
H43E H 0.3854 0.1931 0.6937 0.106 Uiso 1 1 calc R . .
C434 C 0.2716(14) 0.2236(4) 0.6692(6) 0.085(5) Uani 1 1 d . . .
H43F H 0.2338 0.2173 0.6968 0.102 Uiso 1 1 calc R . .
C435 C 0.2364(11) 0.2461(5) 0.6320(6) 0.096(6) Uani 1 1 d . . .
H43G H 0.1740 0.2559 0.6331 0.115 Uiso 1 1 calc R . .
C436 C 0.2958(11) 0.2555(4) 0.5888(5) 0.081(5) Uani 1 1 d . . .
H43H H 0.2700 0.2709 0.5613 0.097 Uiso 1 1 calc R . .
C437 C 0.2952(11) 0.2038(4) 0.4807(6) 0.086(5) Uani 1 1 d . . .
H43I H 0.2349 0.1980 0.4526 0.103 Uiso 1 1 calc R . .
H43J H 0.2731 0.2096 0.5164 0.103 Uiso 1 1 calc R . .
C438 C 0.3671(19) 0.1747(4) 0.4918(9) 0.157(10) Uani 1 1 d . . .
H43K H 0.3320 0.1570 0.5057 0.236 Uiso 1 1 calc R . .
H43L H 0.4263 0.1802 0.5201 0.236 Uiso 1 1 calc R . .
H43M H 0.3881 0.1686 0.4564 0.236 Uiso 1 1 calc R . .
C439 C 0.2746(9) 0.2232(3) 0.3549(5) 0.048(3) Uani 1 1 d . . .
H43N H 0.2201 0.2113 0.3676 0.058 Uiso 1 1 calc R . .
H43O H 0.2438 0.2387 0.3261 0.058 Uiso 1 1 calc R . .
C440 C 0.3397(14) 0.2012(4) 0.3297(7) 0.115(7) Uani 1 1 d . . .
H44A H 0.2993 0.1903 0.2974 0.173 Uiso 1 1 calc R . .
H44B H 0.3695 0.1858 0.3583 0.173 Uiso 1 1 calc R . .
H44C H 0.3930 0.2132 0.3168 0.173 Uiso 1 1 calc R . .
C441 C 0.3277(8) 0.2874(3) 0.3097(5) 0.047(3) Uani 1 1 d . . .
C442 C 0.2343(9) 0.2976(3) 0.3190(6) 0.064(4) Uani 1 1 d . . .
H44D H 0.2297 0.3054 0.3556 0.077 Uiso 1 1 calc R . .
C443 C 0.1537(16) 0.2971(5) 0.2805(11) 0.122(7) Uani 1 1 d . . .
H44E H 0.0922 0.3049 0.2886 0.146 Uiso 1 1 calc R . .
C444 C 0.1579(12) 0.2850(4) 0.2269(11) 0.110(8) Uani 1 1 d . . .
H44F H 0.0984 0.2837 0.1990 0.132 Uiso 1 1 calc R . .
C445 C 0.2507(16) 0.2746(4) 0.2138(6) 0.097(6) Uani 1 1 d . . .
H44G H 0.2544 0.2666 0.1774 0.116 Uiso 1 1 calc R . .
C446 C 0.3376(10) 0.2767(3) 0.2569(5) 0.057(4) Uani 1 1 d . . .
H44H H 0.4015 0.2708 0.2494 0.068 Uiso 1 1 calc R . .
C447 C 0.4207(8) 0.3532(2) 0.2923(4) 0.037(3) Uani 1 1 d . . .
H44I H 0.3727 0.3387 0.2691 0.044 Uiso 1 1 calc R . .
H44J H 0.4478 0.3676 0.2663 0.044 Uiso 1 1 calc R . .
C448 C 0.3668(9) 0.3723(3) 0.3310(5) 0.051(3) Uani 1 1 d . . .
H44K H 0.3118 0.3841 0.3082 0.076 Uiso 1 1 calc R . .
H44L H 0.4141 0.3870 0.3534 0.076 Uiso 1 1 calc R . .
H44M H 0.3399 0.3580 0.3566 0.076 Uiso 1 1 calc R . .
C449 C 0.6454(8) 0.3759(2) 0.3254(4) 0.040(3) Uani 1 1 d . . .
H44N H 0.7055 0.3726 0.3082 0.048 Uiso 1 1 calc R . .
H44O H 0.5950 0.3873 0.2975 0.048 Uiso 1 1 calc R . .
C450 C 0.6739(9) 0.3960(2) 0.3786(5) 0.051(3) Uani 1 1 d . . .
H45A H 0.7009 0.4162 0.3687 0.077 Uiso 1 1 calc R . .
H45B H 0.7248 0.3850 0.4060 0.077 Uiso 1 1 calc R . .
H45C H 0.6143 0.3997 0.3954 0.077 Uiso 1 1 calc R . .
C451 C 0.8338(7) 0.3335(2) 0.3621(4) 0.025(2) Uani 1 1 d . . .
C452 C 0.8328(8) 0.3272(3) 0.3046(5) 0.041(3) Uani 1 1 d . . .
H45D H 0.7846 0.3131 0.2842 0.049 Uiso 1 1 calc R . .
C453 C 0.9022(10) 0.3415(3) 0.2785(5) 0.055(3) Uani 1 1 d . . .
H45E H 0.9020 0.3373 0.2396 0.066 Uiso 1 1 calc R . .
C454 C 0.9729(10) 0.3620(3) 0.3076(7) 0.063(4) Uani 1 1 d . . .
H45F H 1.0224 0.3711 0.2893 0.075 Uiso 1 1 calc R . .
C455 C 0.9709(9) 0.3690(3) 0.3638(6) 0.045(3) Uani 1 1 d . . .
H45G H 1.0162 0.3841 0.3833 0.054 Uiso 1 1 calc R . .
C456 C 0.9047(7) 0.3544(2) 0.3909(5) 0.036(3) Uani 1 1 d . . .
H45H H 0.9066 0.3585 0.4299 0.043 Uiso 1 1 calc R . .
C457 C 0.9730(8) 0.2768(3) 0.4085(5) 0.047(3) Uani 1 1 d . . .
H45I H 0.9851 0.2971 0.3906 0.056 Uiso 1 1 calc R . .
H45J H 1.0381 0.2692 0.4299 0.056 Uiso 1 1 calc R . .
C458 C 0.9345(10) 0.2535(3) 0.3628(6) 0.074(4) Uani 1 1 d . . .
H45K H 0.9835 0.2510 0.3379 0.111 Uiso 1 1 calc R . .
H45L H 0.8708 0.2610 0.3407 0.111 Uiso 1 1 calc R . .
H45M H 0.9239 0.2331 0.3800 0.111 Uiso 1 1 calc R . .
C459 C 0.9983(10) 0.2509(3) 0.5296(5) 0.065(4) Uani 1 1 d . . .
H45N H 1.0140 0.2554 0.5708 0.079 Uiso 1 1 calc R . .
H45O H 1.0582 0.2562 0.5134 0.079 Uiso 1 1 calc R . .
C460 C 0.9749(15) 0.2156(4) 0.5207(8) 0.132(8) Uani 1 1 d . . .
H46A H 1.0331 0.2032 0.5387 0.198 Uiso 1 1 calc R . .
H46B H 0.9601 0.2110 0.4800 0.198 Uiso 1 1 calc R . .
H46C H 0.9168 0.2102 0.5376 0.198 Uiso 1 1 calc R . .
C461 C 0.6420(12) 0.2284(4) 0.3883(7) 0.086(5) Uani 1 1 d . . .
H46D H 0.6483 0.2455 0.3637 0.103 Uiso 1 1 calc R . .
C462 C 0.6420(14) 0.1986(5) 0.3680(7) 0.109(6) Uani 1 1 d . . .
H46E H 0.6467 0.1951 0.3294 0.130 Uiso 1 1 calc R . .
C463 C 0.6352(12) 0.1730(4) 0.4031(8) 0.086(5) Uani 1 1 d . . .
C464 C 0.6261(15) 0.1791(4) 0.4548(7) 0.112(6) Uani 1 1 d . . .
H46F H 0.6165 0.1625 0.4797 0.134 Uiso 1 1 calc R . .
C465 C 0.6307(14) 0.2111(3) 0.4743(6) 0.103(6) Uani 1 1 d . . .
H46G H 0.6315 0.2153 0.5133 0.124 Uiso 1 1 calc R . .
C466 C 0.6278(19) 0.1430(5) 0.3801(8) 0.143(9) Uani 1 1 d . . .
C471 C 0.6404(8) 0.3490(3) 0.5251(5) 0.043(3) Uani 1 1 d . . .
H47A H 0.7082 0.3421 0.5320 0.051 Uiso 1 1 calc R . .
C472 C 0.6214(8) 0.3783(3) 0.5454(5) 0.041(3) Uani 1 1 d . . .
H47B H 0.6743 0.3910 0.5650 0.049 Uiso 1 1 calc R . .
C473 C 0.5248(9) 0.3886(3) 0.5365(4) 0.040(3) Uani 1 1 d . . .
C474 C 0.4507(8) 0.3697(3) 0.5070(5) 0.049(3) Uani 1 1 d . . .
H47C H 0.3827 0.3764 0.4992 0.058 Uiso 1 1 calc R . .
C475 C 0.4781(8) 0.3410(3) 0.4890(5) 0.050(3) Uani 1 1 d . . .
H47D H 0.4259 0.3280 0.4695 0.060 Uiso 1 1 calc R . .
C476 C 0.5004(9) 0.4186(3) 0.5571(5) 0.048(3) Uani 1 1 d . . .
Cl1 Cl 0.08535(19) 0.88337(7) 0.44321(12) 0.0400(7) Uani 1 1 d D . .
O1 O 0.1072(6) 0.85202(15) 0.4616(3) 0.062(2) Uani 1 1 d D . .
O2 O 0.1505(6) 0.8939(2) 0.4068(4) 0.077(3) Uani 1 1 d D . .
O3 O -0.0145(5) 0.8850(2) 0.4142(4) 0.078(3) Uani 1 1 d D . .
O4 O 0.0958(7) 0.90326(18) 0.4928(3) 0.073(3) Uani 1 1 d D . .
Cl2 Cl 0.7782(3) -0.34824(9) -0.04637(14) 0.0652(9) Uani 1 1 d D . .
O5 O 0.8007(7) -0.3304(2) 0.0043(3) 0.080(3) Uani 1 1 d D . .
O6 O 0.8485(7) -0.3411(2) -0.0815(4) 0.076(3) Uani 1 1 d D . .
O7 O 0.6801(8) -0.3442(5) -0.0735(6) 0.211(9) Uani 1 1 d D . .
O8 O 0.7885(11) -0.3808(2) -0.0309(4) 0.147(6) Uani 1 1 d D . .
Cl3 Cl 0.58574(19) 0.43021(6) 0.02243(11) 0.0389(7) Uani 0.50 1 d PD C 1
O9 O 0.6293(18) 0.4467(4) -0.0183(9) 0.053(7) Uani 0.50 1 d PD C 1
O10 O 0.5395(12) 0.4011(3) 0.0009(7) 0.045(5) Uani 0.50 1 d PDU C 1
O11 O 0.5183(12) 0.4498(4) 0.0450(9) 0.062(7) Uani 0.50 1 d PD C 1
O12 O 0.6690(12) 0.4234(5) 0.0676(8) 0.049(6) Uani 0.50 1 d PD C 1
Cl3A Cl 0.58574(19) 0.43021(6) 0.02243(11) 0.0389(7) Uani 0.50 1 d PD D 2
O9A O 0.574(3) 0.4611(3) 0.0395(10) 0.168(19) Uani 0.50 1 d PD D 2
O10A O 0.626(2) 0.4113(5) 0.0696(8) 0.109(11) Uani 0.50 1 d PDU D 2
O11A O 0.4876(12) 0.4194(6) -0.0073(8) 0.095(7) Uani 0.50 1 d PDU D 2
O12A O 0.6465(17) 0.4271(8) -0.0203(9) 0.119(14) Uani 0.50 1 d PD D 2
Cl4 Cl 0.7182(7) 0.1510(2) 0.5938(4) 0.212(4) Uani 1 1 d D E 2
O13 O 0.733(3) 0.1315(6) 0.6432(9) 0.44(3) Uani 1 1 d D E 2
O14 O 0.778(3) 0.1775(6) 0.6027(14) 0.54(4) Uani 1 1 d D E 2
O15 O 0.729(2) 0.1314(6) 0.5461(8) 0.48(3) Uani 1 1 d D E 2
O16 O 0.6151(11) 0.1570(5) 0.5875(12) 0.272(13) Uani 1 1 d D E 2
C502 C 0.9628(9) -0.2809(3) -0.0202(9) 0.134(8) Uani 1 1 d D F 2
H50A H 0.9445 -0.2970 -0.0502 0.161 Uiso 1 1 calc R F 2
H50B H 0.9411 -0.2886 0.0145 0.161 Uiso 1 1 calc R F 2
Cl21 Cl 1.0911(3) -0.27559(11) -0.0068(2) 0.1160(17) Uani 1 1 d D F 2
Cl22 Cl 0.9033(5) -0.24662(16) -0.0412(4) 0.215(4) Uani 1 1 d D F 2
C501 C 0.151(2) 0.3420(11) 0.5295(12) 0.076(11) Uani 0.36 1 d PDU G 1
H50C H 0.1048 0.3587 0.5120 0.091 Uiso 0.36 1 calc PR G 1
H50D H 0.1104 0.3262 0.5454 0.091 Uiso 0.36 1 calc PR G 1
Cl11 Cl 0.2010(4) 0.32336(13) 0.4742(3) 0.148(2) Uani 0.36 1 d PD G 1
Cl12 Cl 0.2343(12) 0.3590(5) 0.5866(7) 0.185(9) Uani 0.36 1 d PD G 1
C50A C 0.1106(12) 0.3316(5) 0.5178(6) 0.052(6) Uani 0.64 1 d PDU H 2
H50E H 0.0858 0.3534 0.5118 0.063 Uiso 0.64 1 calc PR H 2
H50F H 0.0529 0.3170 0.5087 0.063 Uiso 0.64 1 calc PR H 2
Cl14 Cl 0.2010(4) 0.32336(13) 0.4742(3) 0.148(2) Uani 0.64 1 d PD H 2
Cl13 Cl 0.1710(7) 0.3263(2) 0.5864(4) 0.137(3) Uani 0.64 1 d PD H 2
C503 C 1.3151(12) 0.4799(4) 0.0052(7) 0.120(7) Uani 1 1 d D I 2
H50X H 1.3068 0.4981 -0.0211 0.144 Uiso 1 1 calc R I 2
H50Y H 1.3874 0.4747 0.0141 0.144 Uiso 1 1 calc R I 2
Cl31 Cl 1.2764(3) 0.49098(10) 0.0673(2) 0.1086(15) Uani 1 1 d D I 2
Cl32 Cl 1.2528(4) 0.44893(15) -0.0280(2) 0.137(2) Uani 1 1 d D I 2
C504 C 0.4273(16) 0.5869(6) 0.4975(16) 0.31(2) Uani 1 1 d DU J 2
H50G H 0.4125 0.5885 0.4557 0.369 Uiso 1 1 calc R J 2
H50H H 0.3914 0.6040 0.5135 0.369 Uiso 1 1 calc R J 2
Cl41 Cl 0.5556(7) 0.58944(16) 0.5228(4) 0.204(3) Uani 1 1 d D J 2
Cl42 Cl 0.3903(9) 0.5496(3) 0.5196(4) 0.269(5) Uani 1 1 d D J 2
C505 C 0.4400(17) -0.3797(8) 0.3406(13) 0.33(3) Uani 1 1 d D K 2
H50I H 0.3763 -0.3916 0.3320 0.392 Uiso 1 1 calc R K 2
H50J H 0.4334 -0.3626 0.3678 0.392 Uiso 1 1 calc R K 2
Cl52 Cl 0.5424(9) -0.4047(4) 0.3668(7) 0.439(12) Uani 1 1 d D K 2
Cl51 Cl 0.4737(16) -0.3652(3) 0.2804(8) 0.462(12) Uani 1 1 d D K 2
C506 C 0.663(3) -0.2961(8) -0.1501(14) 0.37(3) Uani 1 1 d DU L 2
H50K H 0.7317 -0.2929 -0.1575 0.442 Uiso 1 1 calc R L 2
H50L H 0.6634 -0.3146 -0.1251 0.442 Uiso 1 1 calc R L 2
Cl62 Cl 0.6228(9) -0.2619(3) -0.1173(5) 0.279(5) Uani 1 1 d D L 2
Cl61 Cl 0.5793(12) -0.3021(3) -0.2138(6) 0.344(7) Uani 1 1 d D L 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
N13 Fe1 N11 175.9(3) . . ?
N13 Fe1 N12 90.3(3) . . ?
N11 Fe1 N12 89.7(3) . . ?
N13 Fe1 N14 90.0(3) . . ?
N11 Fe1 N14 90.3(3) . . ?
N12 Fe1 N14 175.6(3) . . ?
N13 Fe1 N17 88.1(3) . . ?
N11 Fe1 N17 87.8(3) . . ?
N12 Fe1 N17 92.4(3) . . ?
N14 Fe1 N17 92.0(3) . . ?
N13 Fe1 N15 94.3(3) . . ?
N11 Fe1 N15 89.8(3) . . ?
N12 Fe1 N15 87.4(3) . . ?
N14 Fe1 N15 88.2(3) . . ?
N17 Fe1 N15 177.5(3) . . ?
C118 N11 C101 105.9(8) . . ?
C118 N11 Fe1 123.4(6) . . ?
C101 N11 Fe1 123.3(6) . . ?
C103 N12 C106 104.9(8) . . ?
C103 N12 Fe1 123.6(7) . . ?
C106 N12 Fe1 122.8(6) . . ?
C111 N13 C108 106.1(8) . . ?
C111 N13 Fe1 122.6(7) . . ?
C108 N13 Fe1 122.3(6) . . ?
C113 N14 C116 106.6(8) . . ?
C113 N14 Fe1 122.5(7) . . ?
C116 N14 Fe1 122.4(6) . . ?
C161 N15 C165 116.8(10) . . ?
C161 N15 Fe1 121.9(7) . . ?
C165 N15 Fe1 121.3(8) . . ?
C171 N17 C175 115.7(9) . . ?
C171 N17 Fe1 122.8(7) . . ?
C175 N17 Fe1 121.4(7) . . ?
C102 C101 N11 121.2(9) . . ?
C102 C101 C120 129.5(9) . . ?
N11 C101 C120 109.2(9) . . ?
C101 C102 C103 122.5(9) . . ?
C101 C102 C121 120.2(9) . . ?
C103 C102 C121 117.2(9) . . ?
N12 C103 C102 119.4(9) . . ?
N12 C103 C104 111.5(9) . . ?
C102 C103 C104 128.7(9) . . ?
C105 C104 C103 106.2(9) . . ?
C105 C104 C127 124.7(9) . . ?
C103 C104 C127 128.3(9) . . ?
C104 C105 C106 108.7(9) . . ?
C104 C105 C129 126.5(10) . . ?
C106 C105 C129 124.3(10) . . ?
C107 C106 N12 119.6(8) . . ?
C107 C106 C105 131.6(10) . . ?
N12 C106 C105 108.2(9) . . ?
C108 C107 C106 121.4(9) . . ?
C108 C107 C131 120.7(9) . . ?
C106 C107 C131 117.9(9) . . ?
C107 C108 N13 122.4(9) . . ?
C107 C108 C109 128.3(9) . . ?
N13 C108 C109 109.0(8) . . ?
C110 C109 C108 108.3(8) . . ?
C110 C109 C137 125.0(9) . . ?
C108 C109 C137 125.5(9) . . ?
C109 C110 C111 104.9(8) . . ?
C109 C110 C139 127.6(10) . . ?
C111 C110 C139 126.7(9) . . ?
N13 C111 C112 121.7(9) . . ?
N13 C111 C110 111.1(9) . . ?
C112 C111 C110 126.8(9) . . ?
C111 C112 C113 119.4(9) . . ?
C111 C112 C141 118.0(9) . . ?
C113 C112 C141 122.5(9) . . ?
N14 C113 C112 123.1(9) . . ?
N14 C113 C114 109.3(9) . . ?
C112 C113 C114 127.5(10) . . ?
C115 C114 C113 106.3(10) . . ?
C115 C114 C147 126.7(10) . . ?
C113 C114 C147 125.8(10) . . ?
C114 C115 C116 108.9(10) . . ?
C114 C115 C149 124.9(10) . . ?
C116 C115 C149 125.6(10) . . ?
C117 C116 N14 120.7(9) . . ?
C117 C116 C115 131.2(10) . . ?
N14 C116 C115 108.0(9) . . ?
C116 C117 C118 122.7(10) . . ?
C116 C117 C151 117.2(9) . . ?
C118 C117 C151 120.1(10) . . ?
N11 C118 C117 121.1(9) . . ?
N11 C118 C119 109.1(9) . . ?
C117 C118 C119 129.6(10) . . ?
C120 C119 C118 108.0(9) . . ?
C120 C119 C157 124.7(10) . . ?
C118 C119 C157 126.7(10) . . ?
C119 C120 C101 107.0(9) . . ?
C119 C120 C159 128.4(10) . . ?
C101 C120 C159 123.6(10) . . ?
C122 C121 C126 119.0(9) . . ?
C122 C121 C102 121.2(9) . . ?
C126 C121 C102 119.5(9) . . ?
C121 C122 C123 121.6(10) . . ?
C121 C122 H12A 119.2 . . ?
C123 C122 H12A 119.2 . . ?
C124 C123 C122 119.1(10) . . ?
C124 C123 H12B 120.5 . . ?
C122 C123 H12B 120.5 . . ?
C125 C124 C123 120.8(11) . . ?
C125 C124 H12C 119.6 . . ?
C123 C124 H12C 119.6 . . ?
C124 C125 C126 121.6(11) . . ?
C124 C125 H12D 119.2 . . ?
C126 C125 H12D 119.2 . . ?
C121 C126 C125 117.7(10) . . ?
C121 C126 H12E 121.1 . . ?
C125 C126 H12E 121.1 . . ?
C104 C127 C128 111.6(9) . . ?
C104 C127 H12F 109.3 . . ?
C128 C127 H12F 109.3 . . ?
C104 C127 H12G 109.3 . . ?
C128 C127 H12G 109.3 . . ?
H12F C127 H12G 108.0 . . ?
C127 C128 H12H 109.5 . . ?
C127 C128 H12I 109.5 . . ?
H12H C128 H12I 109.5 . . ?
C127 C128 H12J 109.5 . . ?
H12H C128 H12J 109.5 . . ?
H12I C128 H12J 109.5 . . ?
C105 C129 C130 112.4(9) . . ?
C105 C129 H12K 109.1 . . ?
C130 C129 H12K 109.1 . . ?
C105 C129 H12L 109.1 . . ?
C130 C129 H12L 109.1 . . ?
H12K C129 H12L 107.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C136 C131 C132 119.8(10) . . ?
C136 C131 C107 120.8(10) . . ?
C132 C131 C107 119.4(9) . . ?
C133 C132 C131 118.7(11) . . ?
C133 C132 H13D 120.6 . . ?
C131 C132 H13D 120.6 . . ?
C134 C133 C132 121.7(12) . . ?
C134 C133 H13E 119.2 . . ?
C132 C133 H13E 119.2 . . ?
C133 C134 C135 120.8(11) . . ?
C133 C134 H13F 119.6 . . ?
C135 C134 H13F 119.6 . . ?
C134 C135 C136 119.6(12) . . ?
C134 C135 H13G 120.2 . . ?
C136 C135 H13G 120.2 . . ?
C131 C136 C135 119.3(11) . . ?
C131 C136 H13H 120.4 . . ?
C135 C136 H13H 120.4 . . ?
C138 C137 C109 111.9(9) . . ?
C138 C137 H13I 109.2 . . ?
C109 C137 H13I 109.2 . . ?
C138 C137 H13J 109.2 . . ?
C109 C137 H13J 109.2 . . ?
H13I C137 H13J 107.9 . . ?
C137 C138 H13K 109.5 . . ?
C137 C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C137 C138 H13M 109.5 . . ?
H13K C138 H13M 109.5 . . ?
H13L C138 H13M 109.5 . . ?
C110 C139 C140 110.4(9) . . ?
C110 C139 H13N 109.6 . . ?
C140 C139 H13N 109.6 . . ?
C110 C139 H13O 109.6 . . ?
C140 C139 H13O 109.6 . . ?
H13N C139 H13O 108.1 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C142 C141 C146 118.6(10) . . ?
C142 C141 C112 120.0(10) . . ?
C146 C141 C112 121.4(10) . . ?
C141 C142 C143 120.7(11) . . ?
C141 C142 H14D 119.7 . . ?
C143 C142 H14D 119.7 . . ?
C144 C143 C142 118.5(11) . . ?
C144 C143 H14E 120.8 . . ?
C142 C143 H14E 120.8 . . ?
C143 C144 C145 121.8(11) . . ?
C143 C144 H14F 119.1 . . ?
C145 C144 H14F 119.1 . . ?
C146 C145 C144 118.4(11) . . ?
C146 C145 H14G 120.8 . . ?
C144 C145 H14G 120.8 . . ?
C145 C146 C141 122.0(11) . . ?
C145 C146 H14H 119.0 . . ?
C141 C146 H14H 119.0 . . ?
C148 C147 C114 113.8(11) . . ?
C148 C147 H14I 108.8 . . ?
C114 C147 H14I 108.8 . . ?
C148 C147 H14J 108.8 . . ?
C114 C147 H14J 108.8 . . ?
H14I C147 H14J 107.7 . . ?
C147 C148 H14K 109.5 . . ?
C147 C148 H14L 109.5 . . ?
H14K C148 H14L 109.5 . . ?
C147 C148 H14M 109.5 . . ?
H14K C148 H14M 109.5 . . ?
H14L C148 H14M 109.5 . . ?
C150 C149 C115 109.6(11) . . ?
C150 C149 H14N 109.7 . . ?
C115 C149 H14N 109.7 . . ?
C150 C149 H14O 109.7 . . ?
C115 C149 H14O 109.7 . . ?
H14N C149 H14O 108.2 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C152 C151 C156 119.8(11) . . ?
C152 C151 C117 122.3(11) . . ?
C156 C151 C117 117.8(10) . . ?
C151 C152 C153 121.5(14) . . ?
C151 C152 H15D 119.2 . . ?
C153 C152 H15D 119.2 . . ?
C152 C153 C154 118.2(15) . . ?
C152 C153 H15E 120.9 . . ?
C154 C153 H15E 120.9 . . ?
C155 C154 C153 121.2(15) . . ?
C155 C154 H15F 119.4 . . ?
C153 C154 H15F 119.4 . . ?
C154 C155 C156 118.9(16) . . ?
C154 C155 H15G 120.5 . . ?
C156 C155 H15G 120.5 . . ?
C155 C156 C151 120.2(14) . . ?
C155 C156 H15H 119.9 . . ?
C151 C156 H15H 119.9 . . ?
C119 C157 C158 112.0(8) . . ?
C119 C157 H15I 109.2 . . ?
C158 C157 H15I 109.2 . . ?
C119 C157 H15J 109.2 . . ?
C158 C157 H15J 109.2 . . ?
H15I C157 H15J 107.9 . . ?
C157 C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C158 H15M 109.5 . . ?
H15K C158 H15M 109.5 . . ?
H15L C158 H15M 109.5 . . ?
C120 C159 C160 111.9(9) . . ?
C120 C159 H15N 109.2 . . ?
C160 C159 H15N 109.2 . . ?
C120 C159 H15O 109.2 . . ?
C160 C159 H15O 109.2 . . ?
H15N C159 H15O 107.9 . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N15 C161 C162 124.6(11) . . ?
N15 C161 H16D 117.7 . . ?
C162 C161 H16D 117.7 . . ?
C163 C162 C161 116.1(11) . . ?
C163 C162 H16E 122.0 . . ?
C161 C162 H16E 122.0 . . ?
C164 C163 C162 120.7(11) . . ?
C164 C163 C166 121.9(11) . . ?
C162 C163 C166 117.4(11) . . ?
C163 C164 C165 120.1(11) . . ?
C163 C164 H16F 120.0 . . ?
C165 C164 H16F 120.0 . . ?
N15 C165 C164 121.7(11) . . ?
N15 C165 H16G 119.1 . . ?
C164 C165 H16G 119.1 . . ?
N16 C166 C163 176.3(16) . . ?
N17 C171 C172 124.8(10) . . ?
N17 C171 H17A 117.6 . . ?
C172 C171 H17A 117.6 . . ?
C173 C172 C171 117.5(10) . . ?
C173 C172 H17B 121.3 . . ?
C171 C172 H17B 121.3 . . ?
C172 C173 C174 120.0(10) . . ?
C172 C173 C176 121.9(10) . . ?
C174 C173 C176 118.1(10) . . ?
C175 C174 C173 116.1(10) . . ?
C175 C174 H17C 121.9 . . ?
C173 C174 H17C 121.9 . . ?
N17 C175 C174 125.7(10) . . ?
N17 C175 H17E 117.1 . . ?
C174 C175 H17E 117.1 . . ?
N18 C176 C173 177.8(12) . . ?
N24 Fe2 N22 176.8(4) . . ?
N24 Fe2 N21 90.4(3) . . ?
N22 Fe2 N21 89.3(3) . . ?
N24 Fe2 N23 90.1(3) . . ?
N22 Fe2 N23 90.4(3) . . ?
N21 Fe2 N23 174.4(3) . . ?
N24 Fe2 N27 89.8(3) . . ?
N22 Fe2 N27 87.1(3) . . ?
N21 Fe2 N27 93.4(3) . . ?
N23 Fe2 N27 92.2(3) . . ?
N24 Fe2 N25 89.9(4) . . ?
N22 Fe2 N25 93.3(4) . . ?
N21 Fe2 N25 87.1(3) . . ?
N23 Fe2 N25 87.3(4) . . ?
N27 Fe2 N25 179.4(4) . . ?
C201 N21 C218 105.9(8) . . ?
C201 N21 Fe2 124.4(7) . . ?
C218 N21 Fe2 121.8(6) . . ?
C203 N22 C206 104.4(8) . . ?
C203 N22 Fe2 123.9(7) . . ?
C206 N22 Fe2 122.9(6) . . ?
C211 N23 C208 106.1(8) . . ?
C211 N23 Fe2 122.1(7) . . ?
C208 N23 Fe2 122.5(6) . . ?
C213 N24 C216 104.9(8) . . ?
C213 N24 Fe2 123.6(6) . . ?
C216 N24 Fe2 122.8(6) . . ?
C265 N25 C261 115.9(13) . . ?
C265 N25 Fe2 122.3(9) . . ?
C261 N25 Fe2 121.6(10) . . ?
C271 N27 C275 115.8(10) . . ?
C271 N27 Fe2 121.0(8) . . ?
C275 N27 Fe2 123.0(8) . . ?
N21 C201 C202 120.6(9) . . ?
N21 C201 C220 110.6(9) . . ?
C202 C201 C220 128.8(9) . . ?
C203 C202 C201 122.4(9) . . ?
C203 C202 C221 117.8(9) . . ?
C201 C202 C221 119.7(9) . . ?
N22 C203 C202 120.2(9) . . ?
N22 C203 C204 111.2(9) . . ?
C202 C203 C204 128.4(9) . . ?
C205 C204 C203 106.9(9) . . ?
C205 C204 C227 126.0(10) . . ?
C203 C204 C227 126.7(10) . . ?
C204 C205 C206 105.4(9) . . ?
C204 C205 C229 125.7(10) . . ?
C206 C205 C229 127.2(10) . . ?
N22 C206 C207 118.2(9) . . ?
N22 C206 C205 111.5(9) . . ?
C207 C206 C205 129.8(10) . . ?
C208 C207 C206 124.8(9) . . ?
C208 C207 C231 118.4(9) . . ?
C206 C207 C231 116.8(9) . . ?
C207 C208 N23 119.8(9) . . ?
C207 C208 C209 129.8(10) . . ?
N23 C208 C209 110.2(9) . . ?
C210 C209 C208 105.6(9) . . ?
C210 C209 C237 127.7(10) . . ?
C208 C209 C237 126.5(10) . . ?
C209 C210 C211 109.0(9) . . ?
C209 C210 C239 124.4(10) . . ?
C211 C210 C239 125.4(10) . . ?
N23 C211 C212 120.7(9) . . ?
N23 C211 C210 108.6(9) . . ?
C212 C211 C210 129.8(10) . . ?
C213 C212 C211 121.0(9) . . ?
C213 C212 C241 118.9(10) . . ?
C211 C212 C241 119.7(9) . . ?
N24 C213 C212 121.4(9) . . ?
N24 C213 C214 111.2(9) . . ?
C212 C213 C214 127.2(10) . . ?
C215 C214 C213 105.9(9) . . ?
C215 C214 C247 127.0(10) . . ?
C213 C214 C247 126.5(10) . . ?
C214 C215 C216 108.0(9) . . ?
C214 C215 C249 127.0(9) . . ?
C216 C215 C249 124.0(9) . . ?
N24 C216 C217 120.7(9) . . ?
N24 C216 C215 109.4(9) . . ?
C217 C216 C215 129.4(10) . . ?
C218 C217 C216 121.4(9) . . ?
C218 C217 C251 118.1(9) . . ?
C216 C217 C251 120.5(9) . . ?
C217 C218 N21 120.9(9) . . ?
C217 C218 C219 130.0(10) . . ?
N21 C218 C219 108.5(8) . . ?
C220 C219 C218 108.7(9) . . ?
C220 C219 C257 124.1(10) . . ?
C218 C219 C257 126.2(9) . . ?
C219 C220 C201 105.5(9) . . ?
C219 C220 C25A 124.5(10) . . ?
C201 C220 C25A 129.9(10) . . ?
C222 C221 C226 119.2(10) . . ?
C222 C221 C202 121.9(9) . . ?
C226 C221 C202 118.8(10) . . ?
C221 C222 C223 120.5(10) . . ?
C221 C222 H22A 119.8 . . ?
C223 C222 H22A 119.8 . . ?
C224 C223 C222 119.9(11) . . ?
C224 C223 H22B 120.0 . . ?
C222 C223 H22B 120.0 . . ?
C223 C224 C225 120.5(11) . . ?
C223 C224 H22C 119.7 . . ?
C225 C224 H22C 119.7 . . ?
C224 C225 C226 120.1(11) . . ?
C224 C225 H22D 120.0 . . ?
C226 C225 H22D 120.0 . . ?
C225 C226 C221 119.8(11) . . ?
C225 C226 H22E 120.1 . . ?
C221 C226 H22E 120.1 . . ?
C204 C227 C228 111.8(9) . . ?
C204 C227 H22F 109.3 . . ?
C228 C227 H22F 109.3 . . ?
C204 C227 H22G 109.3 . . ?
C228 C227 H22G 109.3 . . ?
H22F C227 H22G 107.9 . . ?
C227 C228 H22H 109.5 . . ?
C227 C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C227 C228 H22J 109.5 . . ?
H22H C228 H22J 109.5 . . ?
H22I C228 H22J 109.5 . . ?
C205 C229 C230 112.8(9) . . ?
C205 C229 H22K 109.0 . . ?
C230 C229 H22K 109.0 . . ?
C205 C229 H22L 109.0 . . ?
C230 C229 H22L 109.0 . . ?
H22K C229 H22L 107.8 . . ?
C229 C230 H23A 109.5 . . ?
C229 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C229 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C232 C231 C236 122.0(12) . . ?
C232 C231 C207 118.7(12) . . ?
C236 C231 C207 118.9(11) . . ?
C231 C232 C233 117.6(14) . . ?
C231 C232 H23D 121.2 . . ?
C233 C232 H23D 121.2 . . ?
C234 C233 C232 118.8(16) . . ?
C234 C233 H23E 120.6 . . ?
C232 C233 H23E 120.6 . . ?
C235 C234 C233 121.8(16) . . ?
C235 C234 H23F 119.1 . . ?
C233 C234 H23F 119.1 . . ?
C234 C235 C236 122.3(16) . . ?
C234 C235 H23G 118.9 . . ?
C236 C235 H23G 118.9 . . ?
C231 C236 C235 117.4(14) . . ?
C231 C236 H23H 121.3 . . ?
C235 C236 H23H 121.3 . . ?
C209 C237 C238 110.2(10) . . ?
C209 C237 H23I 109.6 . . ?
C238 C237 H23I 109.6 . . ?
C209 C237 H23J 109.6 . . ?
C238 C237 H23J 109.6 . . ?
H23I C237 H23J 108.1 . . ?
C237 C238 H23K 109.5 . . ?
C237 C238 H23L 109.5 . . ?
H23K C238 H23L 109.5 . . ?
C237 C238 H23M 109.5 . . ?
H23K C238 H23M 109.5 . . ?
H23L C238 H23M 109.5 . . ?
C210 C239 C240 115.3(10) . . ?
C210 C239 H23N 108.5 . . ?
C240 C239 H23N 108.5 . . ?
C210 C239 H23O 108.5 . . ?
C240 C239 H23O 108.5 . . ?
H23N C239 H23O 107.5 . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
H24A C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
C246 C241 C242 121.4(10) . . ?
C246 C241 C212 120.5(10) . . ?
C242 C241 C212 118.0(10) . . ?
C243 C242 C241 117.7(12) . . ?
C243 C242 H24D 121.1 . . ?
C241 C242 H24D 121.1 . . ?
C242 C243 C244 119.0(13) . . ?
C242 C243 H24E 120.5 . . ?
C244 C243 H24E 120.5 . . ?
C245 C244 C243 120.3(12) . . ?
C245 C244 H24F 119.8 . . ?
C243 C244 H24F 119.8 . . ?
C246 C245 C244 122.3(13) . . ?
C246 C245 H24G 118.8 . . ?
C244 C245 H24G 118.8 . . ?
C245 C246 C241 119.2(11) . . ?
C245 C246 H24H 120.4 . . ?
C241 C246 H24H 120.4 . . ?
C214 C247 C248 114.0(8) . . ?
C214 C247 H24I 108.7 . . ?
C248 C247 H24I 108.7 . . ?
C214 C247 H24J 108.7 . . ?
C248 C247 H24J 108.7 . . ?
H24I C247 H24J 107.6 . . ?
C247 C248 H24K 109.5 . . ?
C247 C248 H24L 109.5 . . ?
H24K C248 H24L 109.5 . . ?
C247 C248 H24M 109.5 . . ?
H24K C248 H24M 109.5 . . ?
H24L C248 H24M 109.5 . . ?
C215 C249 C250 111.8(8) . . ?
C215 C249 H24N 109.3 . . ?
C250 C249 H24N 109.3 . . ?
C215 C249 H24O 109.3 . . ?
C250 C249 H24O 109.3 . . ?
H24N C249 H24O 107.9 . . ?
C249 C250 H25A 109.5 . . ?
C249 C250 H25B 109.5 . . ?
H25A C250 H25B 109.5 . . ?
C249 C250 H25C 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C256 C251 C252 119.1(10) . . ?
C256 C251 C217 121.0(10) . . ?
C252 C251 C217 119.9(10) . . ?
C253 C252 C251 121.8(11) . . ?
C253 C252 H25D 119.1 . . ?
C251 C252 H25D 119.1 . . ?
C252 C253 C254 118.8(11) . . ?
C252 C253 H25E 120.6 . . ?
C254 C253 H25E 120.6 . . ?
C255 C254 C253 120.7(11) . . ?
C255 C254 H25F 119.7 . . ?
C253 C254 H25F 119.7 . . ?
C256 C255 C254 118.9(11) . . ?
C256 C255 H25G 120.5 . . ?
C254 C255 H25G 120.5 . . ?
C251 C256 C255 120.7(11) . . ?
C251 C256 H25H 119.6 . . ?
C255 C256 H25H 119.6 . . ?
C219 C257 C258 113.1(9) . . ?
C219 C257 H25I 109.0 . . ?
C258 C257 H25I 109.0 . . ?
C219 C257 H25J 109.0 . . ?
C258 C257 H25J 109.0 . . ?
H25I C257 H25J 107.8 . . ?
C257 C258 H25K 109.5 . . ?
C257 C258 H25L 109.5 . . ?
H25K C258 H25L 109.5 . . ?
C257 C258 H25M 109.5 . . ?
H25K C258 H25M 109.5 . . ?
H25L C258 H25M 109.5 . . ?
C220 C25A C26A 108.5(9) . . ?
C220 C25A H25N 110.0 . . ?
C26A C25A H25N 110.0 . . ?
C220 C25A H25O 110.0 . . ?
C26A C25A H25O 110.0 . . ?
H25N C25A H25O 108.4 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
H26X C26B H26Y 109.5 . . ?
H26X C26B H26Z 109.5 . . ?
H26Y C26B H26Z 109.5 . . ?
N25 C261 C262 122.9(14) . . ?
N25 C261 H26D 118.6 . . ?
C262 C261 H26D 118.6 . . ?
C263 C262 C261 117.5(14) . . ?
C263 C262 H26E 121.2 . . ?
C261 C262 H26E 121.2 . . ?
C262 C263 C264 122.3(13) . . ?
C262 C263 C266 116.3(15) . . ?
C264 C263 C266 121.4(14) . . ?
C265 C264 C263 114.1(13) . . ?
C265 C264 H26F 122.9 . . ?
C263 C264 H26F 122.9 . . ?
N25 C265 C264 127.0(14) . . ?
N25 C265 H26G 116.5 . . ?
C264 C265 H26G 116.5 . . ?
N26 C266 C263 177.2(17) . . ?
N27 C271 C272 123.2(11) . . ?
N27 C271 H27A 118.4 . . ?
C272 C271 H27A 118.4 . . ?
C271 C272 C273 119.0(11) . . ?
C271 C272 H27B 120.5 . . ?
C273 C272 H27B 120.5 . . ?
C272 C273 C274 118.2(11) . . ?
C272 C273 C276 120.8(10) . . ?
C274 C273 C276 120.8(11) . . ?
C275 C274 C273 119.2(11) . . ?
C275 C274 H27C 120.4 . . ?
C273 C274 H27C 120.4 . . ?
C274 C275 N27 124.5(11) . . ?
C274 C275 H27D 117.8 . . ?
N27 C275 H27D 117.8 . . ?
N28 C276 C273 177.0(12) . . ?
N34 Fe3 N31 91.1(3) . . ?
N34 Fe3 N32 176.3(3) . . ?
N31 Fe3 N32 90.1(3) . . ?
N34 Fe3 N33 88.9(3) . . ?
N31 Fe3 N33 176.9(3) . . ?
N32 Fe3 N33 90.1(3) . . ?
N34 Fe3 N37 92.9(3) . . ?
N31 Fe3 N37 86.7(3) . . ?
N32 Fe3 N37 90.7(3) . . ?
N33 Fe3 N37 90.2(3) . . ?
N34 Fe3 N35 89.0(3) . . ?
N31 Fe3 N35 89.9(3) . . ?
N32 Fe3 N35 87.6(3) . . ?
N33 Fe3 N35 93.2(3) . . ?
N37 Fe3 N35 176.2(3) . . ?
C318 N31 C301 106.4(8) . . ?
C318 N31 Fe3 122.9(6) . . ?
C301 N31 Fe3 122.3(6) . . ?
C303 N32 C306 105.0(8) . . ?
C303 N32 Fe3 125.1(7) . . ?
C306 N32 Fe3 122.0(7) . . ?
C308 N33 C311 105.8(8) . . ?
C308 N33 Fe3 122.4(6) . . ?
C311 N33 Fe3 120.0(6) . . ?
C316 N34 C313 104.6(8) . . ?
C316 N34 Fe3 121.3(6) . . ?
C313 N34 Fe3 125.0(6) . . ?
C365 N35 C361 119.8(10) . . ?
C365 N35 Fe3 118.4(7) . . ?
C361 N35 Fe3 121.7(7) . . ?
C375 N37 C371 115.5(9) . . ?
C375 N37 Fe3 121.5(7) . . ?
C371 N37 Fe3 121.2(7) . . ?
C302 C301 N31 120.5(9) . . ?
C302 C301 C320 131.1(10) . . ?
N31 C301 C320 108.0(9) . . ?
C301 C302 C303 123.4(10) . . ?
C301 C302 C32A 119.5(16) . . ?
C303 C302 C32A 115.9(16) . . ?
C301 C302 C321 117.8(15) . . ?
C303 C302 C321 117.6(15) . . ?
C32A C302 C321 23.3(14) . . ?
N32 C303 C302 121.1(9) . . ?
N32 C303 C304 110.8(9) . . ?
C302 C303 C304 128.1(10) . . ?
C305 C304 C303 105.6(9) . . ?
C305 C304 C327 127.3(10) . . ?
C303 C304 C327 126.5(10) . . ?
C304 C305 C306 107.0(9) . . ?
C304 C305 C329 122.4(10) . . ?
C306 C305 C329 129.6(10) . . ?
N32 C306 C307 120.1(9) . . ?
N32 C306 C305 110.9(10) . . ?
C307 C306 C305 128.4(10) . . ?
C308 C307 C306 122.3(9) . . ?
C308 C307 C331 117.5(9) . . ?
C306 C307 C331 120.2(9) . . ?
C307 C308 N33 119.5(9) . . ?
C307 C308 C309 131.1(9) . . ?
N33 C308 C309 109.3(9) . . ?
C310 C309 C308 106.9(9) . . ?
C310 C309 C337 127.7(10) . . ?
C308 C309 C337 124.2(9) . . ?
C309 C310 C311 108.1(9) . . ?
C309 C310 C339 125.9(9) . . ?
C311 C310 C339 125.0(9) . . ?
C312 C311 N33 120.2(8) . . ?
C312 C311 C310 129.3(9) . . ?
N33 C311 C310 109.5(8) . . ?
C313 C312 C311 119.7(9) . . ?
C313 C312 C341 120.1(9) . . ?
C311 C312 C341 120.1(8) . . ?
N34 C313 C312 121.3(9) . . ?
N34 C313 C314 111.1(9) . . ?
C312 C313 C314 127.6(10) . . ?
C315 C314 C313 105.6(9) . . ?
C315 C314 C347 126.3(9) . . ?
C313 C314 C347 127.7(9) . . ?
C314 C315 C316 106.2(9) . . ?
C314 C315 C349 126.3(10) . . ?
C316 C315 C349 126.7(10) . . ?
N34 C316 C315 112.0(9) . . ?
N34 C316 C317 120.1(8) . . ?
C315 C316 C317 127.2(9) . . ?
C318 C317 C316 120.9(9) . . ?
C318 C317 C351 121.2(10) . . ?
C316 C317 C351 117.6(9) . . ?
C317 C318 N31 121.8(9) . . ?
C317 C318 C319 127.9(10) . . ?
N31 C318 C319 110.0(9) . . ?
C320 C319 C318 106.8(9) . . ?
C320 C319 C357 125.5(10) . . ?
C318 C319 C357 126.7(9) . . ?
C319 C320 C301 108.6(9) . . ?
C319 C320 C35A 125.0(10) . . ?
C301 C320 C35A 125.9(10) . . ?
C322 C321 C326 120.0 . . ?
C322 C321 C302 113.1(15) . . ?
C326 C321 C302 126.6(15) . . ?
C321 C322 C323 120.0 . . ?
C321 C322 H32A 120.0 . . ?
C323 C322 H32A 120.0 . . ?
C324 C323 C322 120.0 . . ?
C324 C323 H32B 120.0 . . ?
C322 C323 H32B 120.0 . . ?
C323 C324 C325 120.0 . . ?
C323 C324 H32C 120.0 . . ?
C325 C324 H32C 120.0 . . ?
C326 C325 C324 120.0 . . ?
C326 C325 H32D 120.0 . . ?
C324 C325 H32D 120.0 . . ?
C325 C326 C321 120.0 . . ?
C325 C326 H32E 120.0 . . ?
C321 C326 H32E 120.0 . . ?
C32B C32A C32F 120.0 . . ?
C32B C32A C302 113.3(15) . . ?
C32F C32A C302 126.7(15) . . ?
C32A C32B C32C 120.0 . . ?
C32A C32B H32F 120.0 . . ?
C32C C32B H32F 120.0 . . ?
C32B C32C C32D 120.0 . . ?
C32B C32C H32G 120.0 . . ?
C32D C32C H32G 120.0 . . ?
C32C C32D C32E 120.0 . . ?
C32C C32D H32H 120.0 . . ?
C32E C32D H32H 120.0 . . ?
C32F C32E C32D 120.0 . . ?
C32F C32E H32I 120.0 . . ?
C32D C32E H32I 120.0 . . ?
C32E C32F C32A 120.0 . . ?
C32E C32F H32J 120.0 . . ?
C32A C32F H32J 120.0 . . ?
C328 C327 C304 111.6(11) . . ?
C328 C327 H32K 109.3 . . ?
C304 C327 H32K 109.3 . . ?
C328 C327 H32L 109.3 . . ?
C304 C327 H32L 109.3 . . ?
H32K C327 H32L 108.0 . . ?
C327 C328 H32M 109.5 . . ?
C327 C328 H32N 109.5 . . ?
H32M C328 H32N 109.5 . . ?
C327 C328 H32O 109.5 . . ?
H32M C328 H32O 109.5 . . ?
H32N C328 H32O 109.5 . . ?
C305 C329 C330 112.1(9) . . ?
C305 C329 H32P 109.2 . . ?
C330 C329 H32P 109.2 . . ?
C305 C329 H32Q 109.2 . . ?
C330 C329 H32Q 109.2 . . ?
H32P C329 H32Q 107.9 . . ?
C329 C330 H33A 109.5 . . ?
C329 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C329 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C336 C331 C332 120.3(10) . . ?
C336 C331 C307 119.2(10) . . ?
C332 C331 C307 120.5(10) . . ?
C331 C332 C333 118.0(10) . . ?
C331 C332 H33D 121.0 . . ?
C333 C332 H33D 121.0 . . ?
C334 C333 C332 121.6(10) . . ?
C334 C333 H33E 119.2 . . ?
C332 C333 H33E 119.2 . . ?
C333 C334 C335 119.7(10) . . ?
C333 C334 H33F 120.2 . . ?
C335 C334 H33F 120.2 . . ?
C334 C335 C336 120.7(11) . . ?
C334 C335 H33G 119.7 . . ?
C336 C335 H33G 119.7 . . ?
C331 C336 C335 119.8(11) . . ?
C331 C336 H33H 120.1 . . ?
C335 C336 H33H 120.1 . . ?
C309 C337 C338 111.8(8) . . ?
C309 C337 H33I 109.2 . . ?
C338 C337 H33I 109.2 . . ?
C309 C337 H33J 109.2 . . ?
C338 C337 H33J 109.2 . . ?
H33I C337 H33J 107.9 . . ?
C337 C338 H33K 109.5 . . ?
C337 C338 H33L 109.5 . . ?
H33K C338 H33L 109.5 . . ?
C337 C338 H33M 109.5 . . ?
H33K C338 H33M 109.5 . . ?
H33L C338 H33M 109.5 . . ?
C310 C339 C340 111.8(8) . . ?
C310 C339 H33N 109.3 . . ?
C340 C339 H33N 109.3 . . ?
C310 C339 H33O 109.3 . . ?
C340 C339 H33O 109.3 . . ?
H33N C339 H33O 107.9 . . ?
C339 C340 H34A 109.5 . . ?
C339 C340 H34B 109.5 . . ?
H34A C340 H34B 109.5 . . ?
C339 C340 H34C 109.5 . . ?
H34A C340 H34C 109.5 . . ?
H34B C340 H34C 109.5 . . ?
C342 C341 C346 118.2(10) . . ?
C342 C341 C312 120.3(10) . . ?
C346 C341 C312 121.5(10) . . ?
C341 C342 C343 122.4(11) . . ?
C341 C342 H34D 118.8 . . ?
C343 C342 H34D 118.8 . . ?
C344 C343 C342 118.1(11) . . ?
C344 C343 H34E 120.9 . . ?
C342 C343 H34E 120.9 . . ?
C343 C344 C345 120.8(11) . . ?
C343 C344 H34F 119.6 . . ?
C345 C344 H34F 119.6 . . ?
C344 C345 C346 120.3(11) . . ?
C344 C345 H34G 119.8 . . ?
C346 C345 H34G 119.8 . . ?
C341 C346 C345 120.1(11) . . ?
C341 C346 H34H 119.9 . . ?
C345 C346 H34H 119.9 . . ?
C314 C347 C348 112.2(9) . . ?
C314 C347 H34I 109.2 . . ?
C348 C347 H34I 109.2 . . ?
C314 C347 H34J 109.2 . . ?
C348 C347 H34J 109.2 . . ?
H34I C347 H34J 107.9 . . ?
C347 C348 H34K 109.5 . . ?
C347 C348 H34L 109.5 . . ?
H34K C348 H34L 109.5 . . ?
C347 C348 H34M 109.5 . . ?
H34K C348 H34M 109.5 . . ?
H34L C348 H34M 109.5 . . ?
C315 C349 C350 109.3(8) . . ?
C315 C349 H34N 109.8 . . ?
C350 C349 H34N 109.8 . . ?
C315 C349 H34O 109.8 . . ?
C350 C349 H34O 109.8 . . ?
H34N C349 H34O 108.3 . . ?
C349 C350 H35A 109.5 . . ?
C349 C350 H35B 109.5 . . ?
H35A C350 H35B 109.5 . . ?
C349 C350 H35C 109.5 . . ?
H35A C350 H35C 109.5 . . ?
H35B C350 H35C 109.5 . . ?
C356 C351 C352 119.4(10) . . ?
C356 C351 C317 121.0(10) . . ?
C352 C351 C317 119.6(9) . . ?
C353 C352 C351 119.1(10) . . ?
C353 C352 H35D 120.4 . . ?
C351 C352 H35D 120.4 . . ?
C354 C353 C352 120.2(11) . . ?
C354 C353 H35E 119.9 . . ?
C352 C353 H35E 119.9 . . ?
C355 C354 C353 121.0(10) . . ?
C355 C354 H35F 119.5 . . ?
C353 C354 H35F 119.5 . . ?
C354 C355 C356 120.0(11) . . ?
C354 C355 H35G 120.0 . . ?
C356 C355 H35G 120.0 . . ?
C355 C356 C351 120.4(11) . . ?
C355 C356 H35H 119.8 . . ?
C351 C356 H35H 119.8 . . ?
C319 C357 C358 110.6(9) . . ?
C319 C357 H35I 109.5 . . ?
C358 C357 H35I 109.5 . . ?
C319 C357 H35J 109.5 . . ?
C358 C357 H35J 109.5 . . ?
H35I C357 H35J 108.1 . . ?
C357 C358 H35K 109.5 . . ?
C357 C358 H35L 109.5 . . ?
H35K C358 H35L 109.5 . . ?
C357 C358 H35M 109.5 . . ?
H35K C358 H35M 109.5 . . ?
H35L C358 H35M 109.5 . . ?
C36A C35A C320 109.4(12) . . ?
C36A C35A H35N 109.8 . . ?
C320 C35A H35N 109.8 . . ?
C36A C35A H35O 109.8 . . ?
C320 C35A H35O 109.8 . . ?
H35N C35A H35O 108.2 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
N35 C361 C362 121.0(11) . . ?
N35 C361 H36G 119.5 . . ?
C362 C361 H36G 119.5 . . ?
C361 C362 C363 118.0(11) . . ?
C361 C362 H36H 121.0 . . ?
C363 C362 H36H 121.0 . . ?
C364 C363 C362 120.3(11) . . ?
C364 C363 C366 122.8(12) . . ?
C362 C363 C366 116.9(11) . . ?
C363 C364 C365 119.3(12) . . ?
C363 C364 H36I 120.3 . . ?
C365 C364 H36I 120.3 . . ?
N35 C365 C364 121.4(11) . . ?
N35 C365 H36J 119.3 . . ?
C364 C365 H36J 119.3 . . ?
N36 C366 C363 175.1(17) . . ?
N37 C371 C372 124.8(10) . . ?
N37 C371 H37A 117.6 . . ?
C372 C371 H37A 117.6 . . ?
C371 C372 C373 116.6(10) . . ?
C371 C372 H37B 121.7 . . ?
C373 C372 H37B 121.7 . . ?
C374 C373 C372 119.2(10) . . ?
C374 C373 C376 121.9(10) . . ?
C372 C373 C376 118.8(10) . . ?
C375 C374 C373 118.5(11) . . ?
C375 C374 H37C 120.8 . . ?
C373 C374 H37C 120.8 . . ?
N37 C375 C374 125.2(10) . . ?
N37 C375 H37D 117.4 . . ?
C374 C375 H37D 117.4 . . ?
N38 C376 C373 175.2(13) . . ?
N41 Fe4 N42 88.7(4) . . ?
N41 Fe4 N44 90.9(3) . . ?
N42 Fe4 N44 175.1(4) . . ?
N41 Fe4 N43 175.1(3) . . ?
N42 Fe4 N43 90.7(4) . . ?
N44 Fe4 N43 90.1(3) . . ?
N41 Fe4 N47 94.2(3) . . ?
N42 Fe4 N47 87.3(3) . . ?
N44 Fe4 N47 87.9(3) . . ?
N43 Fe4 N47 90.6(3) . . ?
N41 Fe4 N45 89.6(3) . . ?
N42 Fe4 N45 93.3(4) . . ?
N44 Fe4 N45 91.6(4) . . ?
N43 Fe4 N45 85.6(3) . . ?
N47 Fe4 N45 176.2(4) . . ?
C401 N41 C418 104.8(8) . . ?
C401 N41 Fe4 125.4(7) . . ?
C418 N41 Fe4 122.9(6) . . ?
C406 N42 C403 104.9(8) . . ?
C406 N42 Fe4 123.3(7) . . ?
C403 N42 Fe4 123.8(7) . . ?
C411 N43 C408 105.5(8) . . ?
C411 N43 Fe4 123.1(7) . . ?
C408 N43 Fe4 123.4(7) . . ?
C416 N44 C413 107.1(8) . . ?
C416 N44 Fe4 120.9(7) . . ?
C413 N44 Fe4 123.1(7) . . ?
C465 N45 C461 118.9(12) . . ?
C465 N45 Fe4 118.6(10) . . ?
C461 N45 Fe4 122.2(9) . . ?
C475 N47 C471 113.0(10) . . ?
C475 N47 Fe4 123.9(8) . . ?
C471 N47 Fe4 123.0(8) . . ?
N41 C401 C402 120.4(9) . . ?
N41 C401 C420 110.5(9) . . ?
C402 C401 C420 128.6(10) . . ?
C401 C402 C403 121.7(9) . . ?
C401 C402 C421 121.9(10) . . ?
C403 C402 C421 116.3(9) . . ?
C402 C403 N42 120.5(10) . . ?
C402 C403 C404 129.9(10) . . ?
N42 C403 C404 109.6(9) . . ?
C405 C404 C403 107.1(9) . . ?
C405 C404 C427 125.6(10) . . ?
C403 C404 C427 126.7(10) . . ?
C404 C405 C406 108.0(10) . . ?
C404 C405 C429 127.0(10) . . ?
C406 C405 C429 124.5(10) . . ?
N42 C406 C407 120.0(9) . . ?
N42 C406 C405 109.3(9) . . ?
C407 C406 C405 130.7(10) . . ?
C408 C407 C406 123.4(10) . . ?
C408 C407 C431 119.4(10) . . ?
C406 C407 C431 117.1(10) . . ?
C407 C408 N43 119.8(9) . . ?
C407 C408 C409 130.1(10) . . ?
N43 C408 C409 109.7(9) . . ?
C410 C409 C408 107.0(10) . . ?
C410 C409 C437 126.2(11) . . ?
C408 C409 C437 126.2(11) . . ?
C409 C410 C411 108.4(10) . . ?
C409 C410 C439 124.9(10) . . ?
C411 C410 C439 126.3(10) . . ?
N43 C411 C412 120.8(9) . . ?
N43 C411 C410 109.0(10) . . ?
C412 C411 C410 129.2(10) . . ?
C411 C412 C413 119.8(9) . . ?
C411 C412 C441 118.0(9) . . ?
C413 C412 C441 122.2(9) . . ?
N44 C413 C412 123.7(9) . . ?
N44 C413 C414 110.2(9) . . ?
C412 C413 C414 126.1(9) . . ?
C415 C414 C447 125.9(10) . . ?
C415 C414 C413 105.0(9) . . ?
C447 C414 C413 128.8(9) . . ?
C414 C415 C416 108.5(9) . . ?
C414 C415 C449 126.3(10) . . ?
C416 C415 C449 124.0(10) . . ?
N44 C416 C417 121.6(10) . . ?
N44 C416 C415 108.7(9) . . ?
C417 C416 C415 129.2(10) . . ?
C416 C417 C418 122.2(9) . . ?
C416 C417 C451 121.2(9) . . ?
C418 C417 C451 116.7(9) . . ?
C417 C418 N41 119.4(9) . . ?
C417 C418 C419 129.8(10) . . ?
N41 C418 C419 110.2(9) . . ?
C420 C419 C418 106.2(9) . . ?
C420 C419 C457 126.3(10) . . ?
C418 C419 C457 126.5(10) . . ?
C419 C420 C401 107.8(9) . . ?
C419 C420 C459 123.8(11) . . ?
C401 C420 C459 127.8(10) . . ?
C422 C421 C426 114.5(11) . . ?
C422 C421 C402 121.5(10) . . ?
C426 C421 C402 124.0(11) . . ?
C421 C422 C423 123.3(12) . . ?
C421 C422 H42A 118.4 . . ?
C423 C422 H42A 118.4 . . ?
C424 C423 C422 117.5(13) . . ?
C424 C423 H42B 121.3 . . ?
C422 C423 H42B 121.3 . . ?
C423 C424 C425 121.9(13) . . ?
C423 C424 H42C 119.1 . . ?
C425 C424 H42C 119.1 . . ?
C426 C425 C424 118.5(14) . . ?
C426 C425 H42D 120.8 . . ?
C424 C425 H42D 120.8 . . ?
C425 C426 C421 124.1(14) . . ?
C425 C426 H42E 117.9 . . ?
C421 C426 H42E 117.9 . . ?
C404 C427 C428 109.7(9) . . ?
C404 C427 H42F 109.7 . . ?
C428 C427 H42F 109.7 . . ?
C404 C427 H42G 109.7 . . ?
C428 C427 H42G 109.7 . . ?
H42F C427 H42G 108.2 . . ?
C427 C428 H42H 109.5 . . ?
C427 C428 H42I 109.5 . . ?
H42H C428 H42I 109.5 . . ?
C427 C428 H42J 109.5 . . ?
H42H C428 H42J 109.5 . . ?
H42I C428 H42J 109.5 . . ?
C405 C429 C430 109.9(9) . . ?
C405 C429 H42K 109.7 . . ?
C430 C429 H42K 109.7 . . ?
C405 C429 H42L 109.7 . . ?
C430 C429 H42L 109.7 . . ?
H42K C429 H42L 108.2 . . ?
C429 C430 H43A 109.5 . . ?
C429 C430 H43B 109.5 . . ?
H43A C430 H43B 109.5 . . ?
C429 C430 H43C 109.5 . . ?
H43A C430 H43C 109.5 . . ?
H43B C430 H43C 109.5 . . ?
C436 C431 C432 117.0(13) . . ?
C436 C431 C407 121.8(13) . . ?
C432 C431 C407 120.8(12) . . ?
C433 C432 C431 122.2(16) . . ?
C433 C432 H43D 118.9 . . ?
C431 C432 H43D 118.9 . . ?
C432 C433 C434 120.3(16) . . ?
C432 C433 H43E 119.9 . . ?
C434 C433 H43E 119.9 . . ?
C435 C434 C433 120.4(15) . . ?
C435 C434 H43F 119.8 . . ?
C433 C434 H43F 119.8 . . ?
C434 C435 C436 119.2(17) . . ?
C434 C435 H43G 120.4 . . ?
C436 C435 H43G 120.4 . . ?
C431 C436 C435 120.7(15) . . ?
C431 C436 H43H 119.6 . . ?
C435 C436 H43H 119.6 . . ?
C409 C437 C438 111.7(13) . . ?
C409 C437 H43I 109.3 . . ?
C438 C437 H43I 109.3 . . ?
C409 C437 H43J 109.3 . . ?
C438 C437 H43J 109.3 . . ?
H43I C437 H43J 107.9 . . ?
C437 C438 H43K 109.5 . . ?
C437 C438 H43L 109.5 . . ?
H43K C438 H43L 109.5 . . ?
C437 C438 H43M 109.5 . . ?
H43K C438 H43M 109.5 . . ?
H43L C438 H43M 109.5 . . ?
C440 C439 C410 109.5(11) . . ?
C440 C439 H43N 109.8 . . ?
C410 C439 H43N 109.8 . . ?
C440 C439 H43O 109.8 . . ?
C410 C439 H43O 109.8 . . ?
H43N C439 H43O 108.2 . . ?
C439 C440 H44A 109.5 . . ?
C439 C440 H44B 109.5 . . ?
H44A C440 H44B 109.5 . . ?
C439 C440 H44C 109.5 . . ?
H44A C440 H44C 109.5 . . ?
H44B C440 H44C 109.5 . . ?
C446 C441 C442 119.8(11) . . ?
C446 C441 C412 121.2(11) . . ?
C442 C441 C412 119.0(11) . . ?
C443 C442 C441 123.5(16) . . ?
C443 C442 H44D 118.3 . . ?
C441 C442 H44D 118.3 . . ?
C442 C443 C444 119(2) . . ?
C442 C443 H44E 120.3 . . ?
C444 C443 H44E 120.3 . . ?
C443 C444 C445 120.4(17) . . ?
C443 C444 H44F 119.8 . . ?
C445 C444 H44F 119.8 . . ?
C446 C445 C444 118.0(16) . . ?
C446 C445 H44G 121.0 . . ?
C444 C445 H44G 121.0 . . ?
C441 C446 C445 118.8(14) . . ?
C441 C446 H44H 120.6 . . ?
C445 C446 H44H 120.6 . . ?
C414 C447 C448 110.0(9) . . ?
C414 C447 H44I 109.7 . . ?
C448 C447 H44I 109.7 . . ?
C414 C447 H44J 109.7 . . ?
C448 C447 H44J 109.7 . . ?
H44I C447 H44J 108.2 . . ?
C447 C448 H44K 109.5 . . ?
C447 C448 H44L 109.5 . . ?
H44K C448 H44L 109.5 . . ?
C447 C448 H44M 109.5 . . ?
H44K C448 H44M 109.5 . . ?
H44L C448 H44M 109.5 . . ?
C450 C449 C415 111.8(9) . . ?
C450 C449 H44N 109.3 . . ?
C415 C449 H44N 109.3 . . ?
C450 C449 H44O 109.3 . . ?
C415 C449 H44O 109.3 . . ?
H44N C449 H44O 107.9 . . ?
C449 C450 H45A 109.5 . . ?
C449 C450 H45B 109.5 . . ?
H45A C450 H45B 109.5 . . ?
C449 C450 H45C 109.5 . . ?
H45A C450 H45C 109.5 . . ?
H45B C450 H45C 109.5 . . ?
C456 C451 C452 119.2(10) . . ?
C456 C451 C417 121.2(9) . . ?
C452 C451 C417 119.5(9) . . ?
C453 C452 C451 118.9(10) . . ?
C453 C452 H45D 120.6 . . ?
C451 C452 H45D 120.6 . . ?
C452 C453 C454 121.3(12) . . ?
C452 C453 H45E 119.3 . . ?
C454 C453 H45E 119.3 . . ?
C453 C454 C455 119.3(12) . . ?
C453 C454 H45F 120.3 . . ?
C455 C454 H45F 120.3 . . ?
C456 C455 C454 120.2(11) . . ?
C456 C455 H45G 119.9 . . ?
C454 C455 H45G 119.9 . . ?
C455 C456 C451 120.8(11) . . ?
C455 C456 H45H 119.6 . . ?
C451 C456 H45H 119.6 . . ?
C458 C457 C419 114.2(10) . . ?
C458 C457 H45I 108.7 . . ?
C419 C457 H45I 108.7 . . ?
C458 C457 H45J 108.7 . . ?
C419 C457 H45J 108.7 . . ?
H45I C457 H45J 107.6 . . ?
C457 C458 H45K 109.5 . . ?
C457 C458 H45L 109.5 . . ?
H45K C458 H45L 109.5 . . ?
C457 C458 H45M 109.5 . . ?
H45K C458 H45M 109.5 . . ?
H45L C458 H45M 109.5 . . ?
C420 C459 C460 111.9(12) . . ?
C420 C459 H45N 109.2 . . ?
C460 C459 H45N 109.2 . . ?
C420 C459 H45O 109.2 . . ?
C460 C459 H45O 109.2 . . ?
H45N C459 H45O 107.9 . . ?
C459 C460 H46A 109.5 . . ?
C459 C460 H46B 109.5 . . ?
H46A C460 H46B 109.5 . . ?
C459 C460 H46C 109.5 . . ?
H46A C460 H46C 109.5 . . ?
H46B C460 H46C 109.5 . . ?
N45 C461 C462 122.2(15) . . ?
N45 C461 H46D 118.9 . . ?
C462 C461 H46D 118.9 . . ?
C461 C462 C463 120.5(15) . . ?
C461 C462 H46E 119.8 . . ?
C463 C462 H46E 119.8 . . ?
C464 C463 C466 123.6(18) . . ?
C464 C463 C462 117.0(15) . . ?
C466 C463 C462 119.1(17) . . ?
C463 C464 C465 119.8(16) . . ?
C463 C464 H46F 120.1 . . ?
C465 C464 H46F 120.1 . . ?
N45 C465 C464 121.3(14) . . ?
N45 C465 H46G 119.3 . . ?
C464 C465 H46G 119.3 . . ?
N46 C466 C463 172(2) . . ?
N47 C471 C472 125.6(10) . . ?
N47 C471 H47A 117.2 . . ?
C472 C471 H47A 117.2 . . ?
C473 C472 C471 118.3(10) . . ?
C473 C472 H47B 120.8 . . ?
C471 C472 H47B 120.8 . . ?
C472 C473 C474 118.9(11) . . ?
C472 C473 C476 120.8(11) . . ?
C474 C473 C476 120.3(11) . . ?
C475 C474 C473 117.8(11) . . ?
C475 C474 H47C 121.1 . . ?
C473 C474 H47C 121.1 . . ?
N47 C475 C474 126.3(11) . . ?
N47 C475 H47D 116.8 . . ?
C474 C475 H47D 116.8 . . ?
N48 C476 C473 176.1(13) . . ?
O3 Cl1 O1 109.1(5) . . ?
O3 Cl1 O2 109.3(5) . . ?
O1 Cl1 O2 111.6(5) . . ?
O3 Cl1 O4 108.5(6) . . ?
O1 Cl1 O4 108.0(5) . . ?
O2 Cl1 O4 110.1(5) . . ?
O7 Cl2 O5 112.0(8) . . ?
O7 Cl2 O6 112.9(8) . . ?
O5 Cl2 O6 109.6(5) . . ?
O7 Cl2 O8 106.3(10) . . ?
O5 Cl2 O8 107.3(6) . . ?
O6 Cl2 O8 108.4(7) . . ?
O11 Cl3 O9 110.8(11) . . ?
O11 Cl3 O10 111.9(10) . . ?
O9 Cl3 O10 112.7(11) . . ?
O11 Cl3 O12 107.5(13) . . ?
O9 Cl3 O12 104.4(12) . . ?
O10 Cl3 O12 109.0(10) . . ?
O14 Cl4 O16 114.7(18) . . ?
O14 Cl4 O13 110.7(17) . . ?
O16 Cl4 O13 100.5(15) . . ?
O14 Cl4 O15 116.5(18) . . ?
O16 Cl4 O15 105.3(14) . . ?
O13 Cl4 O15 107.7(15) . . ?
Cl22 C502 Cl21 110.6(8) . . ?
Cl22 C502 H50A 109.5 . . ?
Cl21 C502 H50A 109.5 . . ?
Cl22 C502 H50B 109.5 . . ?
Cl21 C502 H50B 109.5 . . ?
H50A C502 H50B 108.1 . . ?
Cl12 C501 Cl11 119.0(16) . . ?
Cl12 C501 H50C 107.6 . . ?
Cl11 C501 H50C 107.6 . . ?
Cl12 C501 H50D 107.6 . . ?
Cl11 C501 H50D 107.6 . . ?
H50C C501 H50D 107.0 . . ?
Cl13 C50A H50E 110.5 . . ?
Cl13 C50A H50F 110.5 . . ?
H50E C50A H50F 108.7 . . ?
Cl32 C503 Cl31 114.4(8) . . ?
Cl32 C503 H50X 108.7 . . ?
Cl31 C503 H50X 108.7 . . ?
Cl32 C503 H50Y 108.7 . . ?
Cl31 C503 H50Y 108.7 . . ?
H50X C503 H50Y 107.6 . . ?
Cl41 C504 Cl42 105.8(12) . . ?
Cl41 C504 H50G 110.6 . . ?
Cl42 C504 H50G 110.6 . . ?
Cl41 C504 H50H 110.6 . . ?
Cl42 C504 H50H 110.6 . . ?
H50G C504 H50H 108.7 . . ?
Cl51 C505 Cl52 101.6(13) . . ?
Cl51 C505 H50I 111.5 . . ?
Cl52 C505 H50I 111.5 . . ?
Cl51 C505 H50J 111.5 . . ?
Cl52 C505 H50J 111.5 . . ?
H50I C505 H50J 109.3 . . ?
Cl61 C506 Cl62 107.7(13) . . ?
Cl61 C506 H50K 110.2 . . ?
Cl62 C506 H50K 110.2 . . ?
Cl61 C506 H50L 110.2 . . ?
Cl62 C506 H50L 110.2 . . ?
H50K C506 H50L 108.5 . . ?
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 N13 1.964(8) . ?
Fe1 N11 1.965(8) . ?
Fe1 N12 1.967(7) . ?
Fe1 N14 1.968(8) . ?
Fe1 N17 2.191(9) . ?
Fe1 N15 2.199(9) . ?
N11 C118 1.376(12) . ?
N11 C101 1.396(12) . ?
N12 C103 1.390(12) . ?
N12 C106 1.424(12) . ?
N13 C111 1.368(12) . ?
N13 C108 1.397(12) . ?
N14 C113 1.363(12) . ?
N14 C116 1.393(12) . ?
N15 C161 1.341(14) . ?
N15 C165 1.347(13) . ?
N16 C166 1.135(17) . ?
N17 C171 1.333(14) . ?
N17 C175 1.355(13) . ?
N18 C176 1.139(14) . ?
C101 C102 1.383(13) . ?
C101 C120 1.446(13) . ?
C102 C103 1.412(14) . ?
C102 C121 1.485(14) . ?
C103 C104 1.429(14) . ?
C104 C105 1.369(14) . ?
C104 C127 1.486(13) . ?
C105 C106 1.442(13) . ?
C105 C129 1.525(14) . ?
C106 C107 1.401(13) . ?
C107 C108 1.396(13) . ?
C107 C131 1.492(14) . ?
C108 C109 1.458(13) . ?
C109 C110 1.371(13) . ?
C109 C137 1.518(13) . ?
C110 C111 1.472(14) . ?
C110 C139 1.485(13) . ?
C111 C112 1.403(13) . ?
C112 C113 1.414(14) . ?
C112 C141 1.471(14) . ?
C113 C114 1.460(15) . ?
C114 C115 1.334(14) . ?
C114 C147 1.538(15) . ?
C115 C116 1.433(14) . ?
C115 C149 1.529(15) . ?
C116 C117 1.390(14) . ?
C117 C118 1.399(14) . ?
C117 C151 1.527(15) . ?
C118 C119 1.451(14) . ?
C119 C120 1.342(14) . ?
C119 C157 1.516(14) . ?
C120 C159 1.504(14) . ?
C121 C122 1.372(13) . ?
C121 C126 1.416(14) . ?
C122 C123 1.394(13) . ?
C122 H12A 0.9500 . ?
C123 C124 1.376(15) . ?
C123 H12B 0.9500 . ?
C124 C125 1.338(15) . ?
C124 H12C 0.9500 . ?
C125 C126 1.416(15) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C127 C128 1.569(15) . ?
C127 H12F 0.9900 . ?
C127 H12G 0.9900 . ?
C128 H12H 0.9800 . ?
C128 H12I 0.9800 . ?
C128 H12J 0.9800 . ?
C129 C130 1.526(16) . ?
C129 H12K 0.9900 . ?
C129 H12L 0.9900 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C136 1.376(14) . ?
C131 C132 1.412(15) . ?
C132 C133 1.355(16) . ?
C132 H13D 0.9500 . ?
C133 C134 1.350(17) . ?
C133 H13E 0.9500 . ?
C134 C135 1.366(17) . ?
C134 H13F 0.9500 . ?
C135 C136 1.396(16) . ?
C135 H13G 0.9500 . ?
C136 H13H 0.9500 . ?
C137 C138 1.507(15) . ?
C137 H13I 0.9900 . ?
C137 H13J 0.9900 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C139 C140 1.525(15) . ?
C139 H13N 0.9900 . ?
C139 H13O 0.9900 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.374(14) . ?
C141 C146 1.401(14) . ?
C142 C143 1.436(15) . ?
C142 H14D 0.9500 . ?
C143 C144 1.362(16) . ?
C143 H14E 0.9500 . ?
C144 C145 1.406(17) . ?
C144 H14F 0.9500 . ?
C145 C146 1.374(15) . ?
C145 H14G 0.9500 . ?
C146 H14H 0.9500 . ?
C147 C148 1.520(17) . ?
C147 H14I 0.9900 . ?
C147 H14J 0.9900 . ?
C148 H14K 0.9800 . ?
C148 H14L 0.9800 . ?
C148 H14M 0.9800 . ?
C149 C150 1.520(18) . ?
C149 H14N 0.9900 . ?
C149 H14O 0.9900 . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 C152 1.351(15) . ?
C151 C156 1.418(16) . ?
C152 C153 1.368(19) . ?
C152 H15D 0.9500 . ?
C153 C154 1.43(2) . ?
C153 H15E 0.9500 . ?
C154 C155 1.36(2) . ?
C154 H15F 0.9500 . ?
C155 C156 1.377(17) . ?
C155 H15G 0.9500 . ?
C156 H15H 0.9500 . ?
C157 C158 1.616(13) . ?
C157 H15I 0.9900 . ?
C157 H15J 0.9900 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C158 H15M 0.9800 . ?
C159 C160 1.520(14) . ?
C159 H15N 0.9900 . ?
C159 H15O 0.9900 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.423(16) . ?
C161 H16D 0.9500 . ?
C162 C163 1.386(16) . ?
C162 H16E 0.9500 . ?
C163 C164 1.336(15) . ?
C163 C166 1.47(2) . ?
C164 C165 1.420(16) . ?
C164 H16F 0.9500 . ?
C165 H16G 0.9500 . ?
C171 C172 1.400(15) . ?
C171 H17A 0.9500 . ?
C172 C173 1.376(14) . ?
C172 H17B 0.9500 . ?
C173 C174 1.428(14) . ?
C173 C176 1.435(17) . ?
C174 C175 1.374(15) . ?
C174 H17C 0.9500 . ?
C175 H17E 0.9500 . ?
Fe2 N24 1.946(8) . ?
Fe2 N22 1.962(8) . ?
Fe2 N21 1.978(8) . ?
Fe2 N23 1.980(8) . ?
Fe2 N27 2.167(9) . ?
Fe2 N25 2.214(11) . ?
N21 C201 1.378(12) . ?
N21 C218 1.401(12) . ?
N22 C203 1.377(12) . ?
N22 C206 1.407(12) . ?
N23 C211 1.389(12) . ?
N23 C208 1.402(13) . ?
N24 C213 1.378(12) . ?
N24 C216 1.397(12) . ?
N25 C265 1.298(15) . ?
N25 C261 1.347(16) . ?
N26 C266 1.186(18) . ?
N27 C271 1.347(13) . ?
N27 C275 1.357(14) . ?
N28 C276 1.125(13) . ?
C201 C202 1.411(14) . ?
C201 C220 1.443(14) . ?
C202 C203 1.401(14) . ?
C202 C221 1.492(13) . ?
C203 C204 1.425(14) . ?
C204 C205 1.409(14) . ?
C204 C227 1.485(14) . ?
C205 C206 1.419(13) . ?
C205 C229 1.489(14) . ?
C206 C207 1.410(14) . ?
C207 C208 1.376(14) . ?
C207 C231 1.534(15) . ?
C208 C209 1.466(15) . ?
C209 C210 1.355(14) . ?
C209 C237 1.488(15) . ?
C210 C211 1.467(14) . ?
C210 C239 1.519(15) . ?
C211 C212 1.409(14) . ?
C212 C213 1.406(14) . ?
C212 C241 1.499(14) . ?
C213 C214 1.445(14) . ?
C214 C215 1.358(14) . ?
C214 C247 1.504(14) . ?
C215 C216 1.443(13) . ?
C215 C249 1.512(14) . ?
C216 C217 1.405(13) . ?
C217 C218 1.395(13) . ?
C217 C251 1.484(14) . ?
C218 C219 1.432(13) . ?
C219 C220 1.371(14) . ?
C219 C257 1.503(14) . ?
C220 C25A 1.507(14) . ?
C221 C222 1.371(14) . ?
C221 C226 1.393(14) . ?
C222 C223 1.399(14) . ?
C222 H22A 0.9500 . ?
C223 C224 1.357(15) . ?
C223 H22B 0.9500 . ?
C224 C225 1.376(16) . ?
C224 H22C 0.9500 . ?
C225 C226 1.390(15) . ?
C225 H22D 0.9500 . ?
C226 H22E 0.9500 . ?
C227 C228 1.497(15) . ?
C227 H22F 0.9900 . ?
C227 H22G 0.9900 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C228 H22J 0.9800 . ?
C229 C230 1.507(15) . ?
C229 H22K 0.9900 . ?
C229 H22L 0.9900 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C231 C232 1.391(16) . ?
C231 C236 1.394(16) . ?
C232 C233 1.446(18) . ?
C232 H23D 0.9500 . ?
C233 C234 1.38(2) . ?
C233 H23E 0.9500 . ?
C234 C235 1.32(2) . ?
C234 H23F 0.9500 . ?
C235 C236 1.405(17) . ?
C235 H23G 0.9500 . ?
C236 H23H 0.9500 . ?
C237 C238 1.502(16) . ?
C237 H23I 0.9900 . ?
C237 H23J 0.9900 . ?
C238 H23K 0.9800 . ?
C238 H23L 0.9800 . ?
C238 H23M 0.9800 . ?
C239 C240 1.536(16) . ?
C239 H23N 0.9900 . ?
C239 H23O 0.9900 . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
C241 C246 1.400(14) . ?
C241 C242 1.414(15) . ?
C242 C243 1.409(15) . ?
C242 H24D 0.9500 . ?
C243 C244 1.411(18) . ?
C243 H24E 0.9500 . ?
C244 C245 1.374(19) . ?
C244 H24F 0.9500 . ?
C245 C246 1.330(15) . ?
C245 H24G 0.9500 . ?
C246 H24H 0.9500 . ?
C247 C248 1.504(14) . ?
C247 H24I 0.9900 . ?
C247 H24J 0.9900 . ?
C248 H24K 0.9800 . ?
C248 H24L 0.9800 . ?
C248 H24M 0.9800 . ?
C249 C250 1.532(14) . ?
C249 H24N 0.9900 . ?
C249 H24O 0.9900 . ?
C250 H25A 0.9800 . ?
C250 H25B 0.9800 . ?
C250 H25C 0.9800 . ?
C251 C256 1.383(14) . ?
C251 C252 1.400(15) . ?
C252 C253 1.355(15) . ?
C252 H25D 0.9500 . ?
C253 C254 1.410(16) . ?
C253 H25E 0.9500 . ?
C254 C255 1.394(15) . ?
C254 H25F 0.9500 . ?
C255 C256 1.391(15) . ?
C255 H25G 0.9500 . ?
C256 H25H 0.9500 . ?
C257 C258 1.538(15) . ?
C257 H25I 0.9900 . ?
C257 H25J 0.9900 . ?
C258 H25K 0.9800 . ?
C258 H25L 0.9800 . ?
C258 H25M 0.9800 . ?
C25A C26A 1.691(15) . ?
C25A H25N 0.9900 . ?
C25A H25O 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26X 0.9800 . ?
C26B H26Y 0.9800 . ?
C26B H26Z 0.9800 . ?
C261 C262 1.355(18) . ?
C261 H26D 0.9500 . ?
C262 C263 1.341(18) . ?
C262 H26E 0.9500 . ?
C263 C264 1.377(19) . ?
C263 C266 1.50(2) . ?
C264 C265 1.353(18) . ?
C264 H26F 0.9500 . ?
C265 H26G 0.9500 . ?
C271 C272 1.371(15) . ?
C271 H27A 0.9500 . ?
C272 C273 1.375(15) . ?
C272 H27B 0.9500 . ?
C273 C274 1.393(15) . ?
C273 C276 1.479(17) . ?
C274 C275 1.331(15) . ?
C274 H27C 0.9500 . ?
C275 H27D 0.9500 . ?
Fe3 N34 1.951(8) . ?
Fe3 N31 1.963(7) . ?
Fe3 N32 1.965(8) . ?
Fe3 N33 1.966(8) . ?
Fe3 N37 2.228(8) . ?
Fe3 N35 2.240(9) . ?
N31 C318 1.385(12) . ?
N31 C301 1.426(12) . ?
N32 C303 1.367(13) . ?
N32 C306 1.387(12) . ?
N33 C308 1.406(12) . ?
N33 C311 1.413(12) . ?
N34 C316 1.379(11) . ?
N34 C313 1.380(12) . ?
N35 C365 1.334(13) . ?
N35 C361 1.343(12) . ?
N36 C366 1.147(15) . ?
N37 C375 1.328(12) . ?
N37 C371 1.358(12) . ?
N38 C376 1.154(14) . ?
C301 C302 1.368(14) . ?
C301 C320 1.455(14) . ?
C302 C303 1.417(15) . ?
C302 C32A 1.50(2) . ?
C302 C321 1.55(2) . ?
C303 C304 1.453(14) . ?
C304 C305 1.375(14) . ?
C304 C327 1.543(16) . ?
C305 C306 1.417(14) . ?
C305 C329 1.529(14) . ?
C306 C307 1.404(14) . ?
C307 C308 1.390(14) . ?
C307 C331 1.505(14) . ?
C308 C309 1.464(14) . ?
C309 C310 1.374(13) . ?
C309 C337 1.492(13) . ?
C310 C311 1.441(13) . ?
C310 C339 1.504(14) . ?
C311 C312 1.401(13) . ?
C312 C313 1.395(13) . ?
C312 C341 1.484(14) . ?
C313 C314 1.463(13) . ?
C314 C315 1.390(14) . ?
C314 C347 1.481(14) . ?
C315 C316 1.436(13) . ?
C315 C349 1.498(13) . ?
C316 C317 1.450(14) . ?
C317 C318 1.381(14) . ?
C317 C351 1.485(14) . ?
C318 C319 1.462(14) . ?
C319 C320 1.364(13) . ?
C319 C357 1.488(14) . ?
C320 C35A 1.509(15) . ?
C321 C322 1.3900 . ?
C321 C326 1.3900 . ?
C322 C323 1.3900 . ?
C322 H32A 0.9500 . ?
C323 C324 1.3900 . ?
C323 H32B 0.9500 . ?
C324 C325 1.3900 . ?
C324 H32C 0.9500 . ?
C325 C326 1.3900 . ?
C325 H32D 0.9500 . ?
C326 H32E 0.9500 . ?
C32A C32B 1.3900 . ?
C32A C32F 1.3900 . ?
C32B C32C 1.3900 . ?
C32B H32F 0.9500 . ?
C32C C32D 1.3900 . ?
C32C H32G 0.9500 . ?
C32D C32E 1.3900 . ?
C32D H32H 0.9500 . ?
C32E C32F 1.3900 . ?
C32E H32I 0.9500 . ?
C32F H32J 0.9500 . ?
C327 C328 1.474(18) . ?
C327 H32K 0.9900 . ?
C327 H32L 0.9900 . ?
C328 H32M 0.9800 . ?
C328 H32N 0.9800 . ?
C328 H32O 0.9800 . ?
C329 C330 1.533(16) . ?
C329 H32P 0.9900 . ?
C329 H32Q 0.9900 . ?
C330 H33A 0.9800 . ?
C330 H33B 0.9800 . ?
C330 H33C 0.9800 . ?
C331 C336 1.371(14) . ?
C331 C332 1.398(14) . ?
C332 C333 1.411(14) . ?
C332 H33D 0.9500 . ?
C333 C334 1.353(15) . ?
C333 H33E 0.9500 . ?
C334 C335 1.370(15) . ?
C334 H33F 0.9500 . ?
C335 C336 1.398(15) . ?
C335 H33G 0.9500 . ?
C336 H33H 0.9500 . ?
C337 C338 1.570(13) . ?
C337 H33I 0.9900 . ?
C337 H33J 0.9900 . ?
C338 H33K 0.9800 . ?
C338 H33L 0.9800 . ?
C338 H33M 0.9800 . ?
C339 C340 1.547(14) . ?
C339 H33N 0.9900 . ?
C339 H33O 0.9900 . ?
C340 H34A 0.9800 . ?
C340 H34B 0.9800 . ?
C340 H34C 0.9800 . ?
C341 C342 1.371(14) . ?
C341 C346 1.401(14) . ?
C342 C343 1.419(15) . ?
C342 H34D 0.9500 . ?
C343 C344 1.377(16) . ?
C343 H34E 0.9500 . ?
C344 C345 1.379(15) . ?
C344 H34F 0.9500 . ?
C345 C346 1.402(14) . ?
C345 H34G 0.9500 . ?
C346 H34H 0.9500 . ?
C347 C348 1.538(15) . ?
C347 H34I 0.9900 . ?
C347 H34J 0.9900 . ?
C348 H34K 0.9800 . ?
C348 H34L 0.9800 . ?
C348 H34M 0.9800 . ?
C349 C350 1.575(14) . ?
C349 H34N 0.9900 . ?
C349 H34O 0.9900 . ?
C350 H35A 0.9800 . ?
C350 H35B 0.9800 . ?
C350 H35C 0.9800 . ?
C351 C356 1.394(14) . ?
C351 C352 1.407(14) . ?
C352 C353 1.393(14) . ?
C352 H35D 0.9500 . ?
C353 C354 1.388(15) . ?
C353 H35E 0.9500 . ?
C354 C355 1.359(16) . ?
C354 H35F 0.9500 . ?
C355 C356 1.390(15) . ?
C355 H35G 0.9500 . ?
C356 H35H 0.9500 . ?
C357 C358 1.551(15) . ?
C357 H35I 0.9900 . ?
C357 H35J 0.9900 . ?
C358 H35K 0.9800 . ?
C358 H35L 0.9800 . ?
C358 H35M 0.9800 . ?
C35A C36A 1.51(3) . ?
C35A H35N 0.9900 . ?
C35A H35O 0.9900 . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C361 C362 1.364(15) . ?
C361 H36G 0.9500 . ?
C362 C363 1.412(15) . ?
C362 H36H 0.9500 . ?
C363 C364 1.322(15) . ?
C363 C366 1.487(18) . ?
C364 C365 1.377(15) . ?
C364 H36I 0.9500 . ?
C365 H36J 0.9500 . ?
C371 C372 1.368(14) . ?
C371 H37A 0.9500 . ?
C372 C373 1.411(14) . ?
C372 H37B 0.9500 . ?
C373 C374 1.376(14) . ?
C373 C376 1.451(17) . ?
C374 C375 1.356(14) . ?
C374 H37C 0.9500 . ?
C375 H37D 0.9500 . ?
Fe4 N41 1.946(8) . ?
Fe4 N42 1.954(8) . ?
Fe4 N44 1.961(8) . ?
Fe4 N43 1.969(8) . ?
Fe4 N47 2.175(9) . ?
Fe4 N45 2.214(10) . ?
N41 C401 1.369(12) . ?
N41 C418 1.409(12) . ?
N42 C406 1.392(13) . ?
N42 C403 1.400(13) . ?
N43 C411 1.402(13) . ?
N43 C408 1.405(12) . ?
N44 C416 1.385(12) . ?
N44 C413 1.389(12) . ?
N45 C465 1.292(16) . ?
N45 C461 1.292(16) . ?
N46 C466 1.10(2) . ?
N47 C475 1.338(13) . ?
N47 C471 1.346(13) . ?
N48 C476 1.177(15) . ?
C401 C402 1.388(14) . ?
C401 C420 1.455(14) . ?
C402 C403 1.393(14) . ?
C402 C421 1.469(15) . ?
C403 C404 1.448(14) . ?
C404 C405 1.342(14) . ?
C404 C427 1.504(14) . ?
C405 C406 1.443(14) . ?
C405 C429 1.508(15) . ?
C406 C407 1.419(15) . ?
C407 C408 1.395(15) . ?
C407 C431 1.468(16) . ?
C408 C409 1.459(15) . ?
C409 C410 1.348(15) . ?
C409 C437 1.492(17) . ?
C410 C411 1.457(15) . ?
C410 C439 1.513(15) . ?
C411 C412 1.407(14) . ?
C412 C413 1.411(14) . ?
C412 C441 1.460(14) . ?
C413 C414 1.479(14) . ?
C414 C415 1.382(14) . ?
C414 C447 1.472(14) . ?
C415 C416 1.468(14) . ?
C415 C449 1.529(15) . ?
C416 C417 1.387(14) . ?
C417 C418 1.398(14) . ?
C417 C451 1.520(14) . ?
C418 C419 1.457(14) . ?
C419 C420 1.351(14) . ?
C419 C457 1.512(14) . ?
C420 C459 1.477(15) . ?
C421 C422 1.394(15) . ?
C421 C426 1.413(16) . ?
C422 C423 1.407(16) . ?
C422 H42A 0.9500 . ?
C423 C424 1.375(19) . ?
C423 H42B 0.9500 . ?
C424 C425 1.38(2) . ?
C424 H42C 0.9500 . ?
C425 C426 1.355(17) . ?
C425 H42D 0.9500 . ?
C426 H42E 0.9500 . ?
C427 C428 1.521(16) . ?
C427 H42F 0.9900 . ?
C427 H42G 0.9900 . ?
C428 H42H 0.9800 . ?
C428 H42I 0.9800 . ?
C428 H42J 0.9800 . ?
C429 C430 1.535(16) . ?
C429 H42K 0.9900 . ?
C429 H42L 0.9900 . ?
C430 H43A 0.9800 . ?
C430 H43B 0.9800 . ?
C430 H43C 0.9800 . ?
C431 C436 1.332(18) . ?
C431 C432 1.416(18) . ?
C432 C433 1.366(19) . ?
C432 H43D 0.9500 . ?
C433 C434 1.37(2) . ?
C433 H43E 0.9500 . ?
C434 C435 1.33(2) . ?
C434 H43F 0.9500 . ?
C435 C436 1.480(18) . ?
C435 H43G 0.9500 . ?
C436 H43H 0.9500 . ?
C437 C438 1.57(2) . ?
C437 H43I 0.9900 . ?
C437 H43J 0.9900 . ?
C438 H43K 0.9800 . ?
C438 H43L 0.9800 . ?
C438 H43M 0.9800 . ?
C439 C440 1.49(2) . ?
C439 H43N 0.9900 . ?
C439 H43O 0.9900 . ?
C440 H44A 0.9800 . ?
C440 H44B 0.9800 . ?
C440 H44C 0.9800 . ?
C441 C446 1.377(16) . ?
C441 C442 1.396(16) . ?
C442 C443 1.30(2) . ?
C442 H44D 0.9500 . ?
C443 C444 1.40(3) . ?
C443 H44E 0.9500 . ?
C444 C445 1.42(2) . ?
C444 H44F 0.9500 . ?
C445 C446 1.419(19) . ?
C445 H44G 0.9500 . ?
C446 H44H 0.9500 . ?
C447 C448 1.518(14) . ?
C447 H44I 0.9900 . ?
C447 H44J 0.9900 . ?
C448 H44K 0.9800 . ?
C448 H44L 0.9800 . ?
C448 H44M 0.9800 . ?
C449 C450 1.526(15) . ?
C449 H44N 0.9900 . ?
C449 H44O 0.9900 . ?
C450 H45A 0.9800 . ?
C450 H45B 0.9800 . ?
C450 H45C 0.9800 . ?
C451 C456 1.395(13) . ?
C451 C452 1.405(13) . ?
C452 C453 1.367(15) . ?
C452 H45D 0.9500 . ?
C453 C454 1.384(17) . ?
C453 H45E 0.9500 . ?
C454 C455 1.386(17) . ?
C454 H45F 0.9500 . ?
C455 C456 1.352(15) . ?
C455 H45G 0.9500 . ?
C456 H45H 0.9500 . ?
C457 C458 1.498(16) . ?
C457 H45I 0.9900 . ?
C457 H45J 0.9900 . ?
C458 H45K 0.9800 . ?
C458 H45L 0.9800 . ?
C458 H45M 0.9800 . ?
C459 C460 1.54(2) . ?
C459 H45N 0.9900 . ?
C459 H45O 0.9900 . ?
C460 H46A 0.9800 . ?
C460 H46B 0.9800 . ?
C460 H46C 0.9800 . ?
C461 C462 1.36(2) . ?
C461 H46D 0.9500 . ?
C462 C463 1.39(2) . ?
C462 H46E 0.9500 . ?
C463 C464 1.30(2) . ?
C463 C466 1.39(2) . ?
C464 C465 1.43(2) . ?
C464 H46F 0.9500 . ?
C465 H46G 0.9500 . ?
C471 C472 1.377(15) . ?
C471 H47A 0.9500 . ?
C472 C473 1.360(14) . ?
C472 H47B 0.9500 . ?
C473 C474 1.377(15) . ?
C473 C476 1.427(17) . ?
C474 C475 1.369(16) . ?
C474 H47C 0.9500 . ?
C475 H47D 0.9500 . ?
Cl1 O3 1.405(7) . ?
Cl1 O1 1.417(7) . ?
Cl1 O2 1.426(7) . ?
Cl1 O4 1.444(7) . ?
Cl2 O7 1.379(9) . ?
Cl2 O5 1.417(7) . ?
Cl2 O6 1.420(7) . ?
Cl2 O8 1.434(9) . ?
Cl3 O11 1.417(12) . ?
Cl3 O9 1.417(12) . ?
Cl3 O10 1.439(11) . ?
Cl3 O12 1.443(12) . ?
Cl4 O14 1.384(14) . ?
Cl4 O16 1.402(12) . ?
Cl4 O13 1.429(13) . ?
Cl4 O15 1.446(14) . ?
C502 Cl22 1.696(13) . ?
C502 Cl21 1.725(12) . ?
C502 H50A 0.9900 . ?
C502 H50B 0.9900 . ?
C501 Cl12 1.761(17) . ?
C501 Cl11 1.783(17) . ?
C501 H50C 0.9900 . ?
C501 H50D 0.9900 . ?
C50A Cl13 1.713(15) . ?
C50A H50E 0.9900 . ?
C50A H50F 0.9900 . ?
C503 Cl32 1.681(14) . ?
C503 Cl31 1.736(12) . ?
C503 H50X 0.9900 . ?
C503 H50Y 0.9900 . ?
C504 Cl41 1.738(17) . ?
C504 Cl42 1.773(17) . ?
C504 H50G 0.9900 . ?
C504 H50H 0.9900 . ?
C505 Cl51 1.710(18) . ?
C505 Cl52 1.769(16) . ?
C505 H50I 0.9900 . ?
C505 H50J 0.9900 . ?
C506 Cl61 1.745(17) . ?
C506 Cl62 1.782(16) . ?
C506 H50K 0.9900 . ?
C506 H50L 0.9900 . ?
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
N13 Fe1 N11 C118 78(5) . . . . ?
N12 Fe1 N11 C118 167.4(8) . . . . ?
N14 Fe1 N11 C118 -17.0(8) . . . . ?
N17 Fe1 N11 C118 75.0(8) . . . . ?
N15 Fe1 N11 C118 -105.1(8) . . . . ?
N13 Fe1 N11 C101 -68(5) . . . . ?
N12 Fe1 N11 C101 21.6(7) . . . . ?
N14 Fe1 N11 C101 -162.8(7) . . . . ?
N17 Fe1 N11 C101 -70.8(7) . . . . ?
N15 Fe1 N11 C101 109.1(7) . . . . ?
N13 Fe1 N12 C103 -164.9(8) . . . . ?
N11 Fe1 N12 C103 19.2(8) . . . . ?
N14 Fe1 N12 C103 -71(5) . . . . ?
N17 Fe1 N12 C103 107.0(8) . . . . ?
N15 Fe1 N12 C103 -70.6(8) . . . . ?
N13 Fe1 N12 C106 -22.2(7) . . . . ?
N11 Fe1 N12 C106 161.9(7) . . . . ?
N14 Fe1 N12 C106 72(5) . . . . ?
N17 Fe1 N12 C106 -110.4(7) . . . . ?
N15 Fe1 N12 C106 72.1(7) . . . . ?
N11 Fe1 N13 C111 -72(5) . . . . ?
N12 Fe1 N13 C111 -161.4(8) . . . . ?
N14 Fe1 N13 C111 23.0(8) . . . . ?
N17 Fe1 N13 C111 -69.0(7) . . . . ?
N15 Fe1 N13 C111 111.1(7) . . . . ?
N11 Fe1 N13 C108 70(5) . . . . ?
N12 Fe1 N13 C108 -18.9(7) . . . . ?
N14 Fe1 N13 C108 165.5(7) . . . . ?
N17 Fe1 N13 C108 73.5(7) . . . . ?
N15 Fe1 N13 C108 -106.3(7) . . . . ?
N13 Fe1 N14 C113 17.6(8) . . . . ?
N11 Fe1 N14 C113 -166.5(8) . . . . ?
N12 Fe1 N14 C113 -76(5) . . . . ?
N17 Fe1 N14 C113 105.7(8) . . . . ?
N15 Fe1 N14 C113 -76.7(8) . . . . ?
N13 Fe1 N14 C116 161.3(8) . . . . ?
N11 Fe1 N14 C116 -22.8(8) . . . . ?
N12 Fe1 N14 C116 67(5) . . . . ?
N17 Fe1 N14 C116 -110.6(8) . . . . ?
N15 Fe1 N14 C116 67.0(8) . . . . ?
N13 Fe1 N15 C161 -4.6(9) . . . . ?
N11 Fe1 N15 C161 175.7(9) . . . . ?
N12 Fe1 N15 C161 -94.6(9) . . . . ?
N14 Fe1 N15 C161 85.3(9) . . . . ?
N17 Fe1 N15 C161 180(100) . . . . ?
N13 Fe1 N15 C165 173.5(9) . . . . ?
N11 Fe1 N15 C165 -6.2(9) . . . . ?
N12 Fe1 N15 C165 83.4(9) . . . . ?
N14 Fe1 N15 C165 -96.6(9) . . . . ?
N17 Fe1 N15 C165 -2(8) . . . . ?
N13 Fe1 N17 C171 104.2(8) . . . . ?
N11 Fe1 N17 C171 -76.0(8) . . . . ?
N12 Fe1 N17 C171 -165.6(8) . . . . ?
N14 Fe1 N17 C171 14.2(8) . . . . ?
N15 Fe1 N17 C171 -80(8) . . . . ?
N13 Fe1 N17 C175 -73.0(8) . . . . ?
N11 Fe1 N17 C175 106.8(8) . . . . ?
N12 Fe1 N17 C175 17.2(8) . . . . ?
N14 Fe1 N17 C175 -163.0(8) . . . . ?
N15 Fe1 N17 C175 103(7) . . . . ?
C118 N11 C101 C102 167.1(9) . . . . ?
Fe1 N11 C101 C102 -42.1(12) . . . . ?
C118 N11 C101 C120 -9.2(10) . . . . ?
Fe1 N11 C101 C120 141.6(7) . . . . ?
N11 C101 C102 C103 17.3(15) . . . . ?
C120 C101 C102 C103 -167.3(10) . . . . ?
N11 C101 C102 C121 -158.1(9) . . . . ?
C120 C101 C102 C121 17.4(16) . . . . ?
C106 N12 C103 C102 166.9(9) . . . . ?
Fe1 N12 C103 C102 -44.9(12) . . . . ?
C106 N12 C103 C104 -6.7(10) . . . . ?
Fe1 N12 C103 C104 141.5(7) . . . . ?
C101 C102 C103 N12 27.5(14) . . . . ?
C121 C102 C103 N12 -157.0(9) . . . . ?
C101 C102 C103 C104 -160.2(10) . . . . ?
C121 C102 C103 C104 15.3(15) . . . . ?
N12 C103 C104 C105 3.9(11) . . . . ?
C102 C103 C104 C105 -169.0(10) . . . . ?
N12 C103 C104 C127 -166.0(9) . . . . ?
C102 C103 C104 C127 21.2(17) . . . . ?
C103 C104 C105 C106 0.7(11) . . . . ?
C127 C104 C105 C106 170.9(9) . . . . ?
C103 C104 C105 C129 -171.2(10) . . . . ?
C127 C104 C105 C129 -0.9(17) . . . . ?
C103 N12 C106 C107 -165.8(9) . . . . ?
Fe1 N12 C106 C107 45.7(12) . . . . ?
C103 N12 C106 C105 6.8(10) . . . . ?
Fe1 N12 C106 C105 -141.7(7) . . . . ?
C104 C105 C106 C107 166.7(10) . . . . ?
C129 C105 C106 C107 -21.2(17) . . . . ?
C104 C105 C106 N12 -4.8(11) . . . . ?
C129 C105 C106 N12 167.3(9) . . . . ?
N12 C106 C107 C108 -23.4(14) . . . . ?
C105 C106 C107 C108 166.0(10) . . . . ?
N12 C106 C107 C131 159.3(9) . . . . ?
C105 C106 C107 C131 -11.3(16) . . . . ?
C106 C107 C108 N13 -23.0(15) . . . . ?
C131 C107 C108 N13 154.2(9) . . . . ?
C106 C107 C108 C109 163.8(10) . . . . ?
C131 C107 C108 C109 -19.0(16) . . . . ?
C111 N13 C108 C107 -168.3(9) . . . . ?
Fe1 N13 C108 C107 43.9(12) . . . . ?
C111 N13 C108 C109 6.0(10) . . . . ?
Fe1 N13 C108 C109 -141.8(7) . . . . ?
C107 C108 C109 C110 172.0(10) . . . . ?
N13 C108 C109 C110 -1.9(11) . . . . ?
C107 C108 C109 C137 -19.9(17) . . . . ?
N13 C108 C109 C137 166.2(9) . . . . ?
C108 C109 C110 C111 -2.8(11) . . . . ?
C137 C109 C110 C111 -171.0(9) . . . . ?
C108 C109 C110 C139 167.6(10) . . . . ?
C137 C109 C110 C139 -0.6(18) . . . . ?
C108 N13 C111 C112 166.0(9) . . . . ?
Fe1 N13 C111 C112 -46.3(12) . . . . ?
C108 N13 C111 C110 -7.9(11) . . . . ?
Fe1 N13 C111 C110 139.7(7) . . . . ?
C109 C110 C111 N13 6.8(12) . . . . ?
C139 C110 C111 N13 -163.6(10) . . . . ?
C109 C110 C111 C112 -166.7(10) . . . . ?
C139 C110 C111 C112 22.8(17) . . . . ?
N13 C111 C112 C113 23.9(15) . . . . ?
C110 C111 C112 C113 -163.2(10) . . . . ?
N13 C111 C112 C141 -155.8(9) . . . . ?
C110 C111 C112 C141 17.1(16) . . . . ?
C116 N14 C113 C112 169.3(9) . . . . ?
Fe1 N14 C113 C112 -42.2(13) . . . . ?
C116 N14 C113 C114 -8.0(11) . . . . ?
Fe1 N14 C113 C114 140.6(7) . . . . ?
C111 C112 C113 N14 22.7(15) . . . . ?
C141 C112 C113 N14 -157.6(10) . . . . ?
C111 C112 C113 C114 -160.5(10) . . . . ?
C141 C112 C113 C114 19.1(16) . . . . ?
N14 C113 C114 C115 3.4(12) . . . . ?
C112 C113 C114 C115 -173.7(10) . . . . ?
N14 C113 C114 C147 -164.7(10) . . . . ?
C112 C113 C114 C147 18.2(18) . . . . ?
C113 C114 C115 C116 2.6(12) . . . . ?
C147 C114 C115 C116 170.5(11) . . . . ?
C113 C114 C115 C149 -169.1(11) . . . . ?
C147 C114 C115 C149 -1.1(19) . . . . ?
C113 N14 C116 C117 -167.5(9) . . . . ?
Fe1 N14 C116 C117 43.9(13) . . . . ?
C113 N14 C116 C115 9.5(11) . . . . ?
Fe1 N14 C116 C115 -139.1(7) . . . . ?
C114 C115 C116 C117 168.9(11) . . . . ?
C149 C115 C116 C117 -19.5(19) . . . . ?
C114 C115 C116 N14 -7.6(12) . . . . ?
C149 C115 C116 N14 164.0(10) . . . . ?
N14 C116 C117 C118 -20.9(16) . . . . ?
C115 C116 C117 C118 162.9(11) . . . . ?
N14 C116 C117 C151 157.6(9) . . . . ?
C115 C116 C117 C151 -18.5(17) . . . . ?
C101 N11 C118 C117 -167.9(9) . . . . ?
Fe1 N11 C118 C117 41.3(12) . . . . ?
C101 N11 C118 C119 7.3(10) . . . . ?
Fe1 N11 C118 C119 -143.4(7) . . . . ?
C116 C117 C118 N11 -23.7(15) . . . . ?
C151 C117 C118 N11 157.8(9) . . . . ?
C116 C117 C118 C119 162.2(10) . . . . ?
C151 C117 C118 C119 -16.3(16) . . . . ?
N11 C118 C119 C120 -2.8(11) . . . . ?
C117 C118 C119 C120 171.9(10) . . . . ?
N11 C118 C119 C157 169.1(9) . . . . ?
C117 C118 C119 C157 -16.2(17) . . . . ?
C118 C119 C120 C101 -2.9(11) . . . . ?
C157 C119 C120 C101 -175.0(9) . . . . ?
C118 C119 C120 C159 166.0(10) . . . . ?
C157 C119 C120 C159 -6.1(17) . . . . ?
C102 C101 C120 C119 -168.3(10) . . . . ?
N11 C101 C120 C119 7.6(11) . . . . ?
C102 C101 C120 C159 22.1(16) . . . . ?
N11 C101 C120 C159 -161.9(9) . . . . ?
C101 C102 C121 C122 61.3(14) . . . . ?
C103 C102 C121 C122 -114.3(11) . . . . ?
C101 C102 C121 C126 -125.4(11) . . . . ?
C103 C102 C121 C126 59.0(13) . . . . ?
C126 C121 C122 C123 0.4(16) . . . . ?
C102 C121 C122 C123 173.7(10) . . . . ?
C121 C122 C123 C124 -1.0(16) . . . . ?
C122 C123 C124 C125 4.3(17) . . . . ?
C123 C124 C125 C126 -7.2(18) . . . . ?
C122 C121 C126 C125 -3.0(15) . . . . ?
C102 C121 C126 C125 -176.4(9) . . . . ?
C124 C125 C126 C121 6.5(16) . . . . ?
C105 C104 C127 C128 -99.1(13) . . . . ?
C103 C104 C127 C128 69.0(14) . . . . ?
C104 C105 C129 C130 92.0(14) . . . . ?
C106 C105 C129 C130 -78.7(14) . . . . ?
C108 C107 C131 C136 -61.9(14) . . . . ?
C106 C107 C131 C136 115.4(11) . . . . ?
C108 C107 C131 C132 116.2(11) . . . . ?
C106 C107 C131 C132 -66.5(13) . . . . ?
C136 C131 C132 C133 1.8(16) . . . . ?
C107 C131 C132 C133 -176.3(10) . . . . ?
C131 C132 C133 C134 -1.8(18) . . . . ?
C132 C133 C134 C135 -1(2) . . . . ?
C133 C134 C135 C136 3(2) . . . . ?
C132 C131 C136 C135 0.5(17) . . . . ?
C107 C131 C136 C135 178.7(11) . . . . ?
C134 C135 C136 C131 -3(2) . . . . ?
C110 C109 C137 C138 91.6(12) . . . . ?
C108 C109 C137 C138 -74.6(13) . . . . ?
C109 C110 C139 C140 -106.6(13) . . . . ?
C111 C110 C139 C140 61.7(14) . . . . ?
C111 C112 C141 C142 59.5(13) . . . . ?
C113 C112 C141 C142 -120.1(11) . . . . ?
C111 C112 C141 C146 -120.8(11) . . . . ?
C113 C112 C141 C146 59.6(14) . . . . ?
C146 C141 C142 C143 1.0(16) . . . . ?
C112 C141 C142 C143 -179.3(10) . . . . ?
C141 C142 C143 C144 -1.9(16) . . . . ?
C142 C143 C144 C145 2.3(18) . . . . ?
C143 C144 C145 C146 -1.7(18) . . . . ?
C144 C145 C146 C141 0.8(17) . . . . ?
C142 C141 C146 C145 -0.4(17) . . . . ?
C112 C141 C146 C145 179.9(10) . . . . ?
C115 C114 C147 C148 -104.1(14) . . . . ?
C113 C114 C147 C148 61.6(15) . . . . ?
C114 C115 C149 C150 103.7(14) . . . . ?
C116 C115 C149 C150 -66.6(15) . . . . ?
C116 C117 C151 C152 -62.4(15) . . . . ?
C118 C117 C151 C152 116.2(13) . . . . ?
C116 C117 C151 C156 115.0(11) . . . . ?
C118 C117 C151 C156 -66.4(13) . . . . ?
C156 C151 C152 C153 0.4(19) . . . . ?
C117 C151 C152 C153 177.8(11) . . . . ?
C151 C152 C153 C154 -2(2) . . . . ?
C152 C153 C154 C155 4(2) . . . . ?
C153 C154 C155 C156 -3(2) . . . . ?
C154 C155 C156 C151 1.6(19) . . . . ?
C152 C151 C156 C155 0.0(17) . . . . ?
C117 C151 C156 C155 -177.5(10) . . . . ?
C120 C119 C157 C158 98.6(12) . . . . ?
C118 C119 C157 C158 -71.9(13) . . . . ?
C119 C120 C159 C160 -104.0(13) . . . . ?
C101 C120 C159 C160 63.2(13) . . . . ?
C165 N15 C161 C162 0.6(18) . . . . ?
Fe1 N15 C161 C162 178.7(10) . . . . ?
N15 C161 C162 C163 -1(2) . . . . ?
C161 C162 C163 C164 1(2) . . . . ?
C161 C162 C163 C166 -179.1(12) . . . . ?
C162 C163 C164 C165 -2(2) . . . . ?
C166 C163 C164 C165 178.6(13) . . . . ?
C161 N15 C165 C164 -1.0(18) . . . . ?
Fe1 N15 C165 C164 -179.2(10) . . . . ?
C163 C164 C165 N15 2(2) . . . . ?
C164 C163 C166 N16 25(28) . . . . ?
C162 C163 C166 N16 -155(27) . . . . ?
C175 N17 C171 C172 -1.4(16) . . . . ?
Fe1 N17 C171 C172 -178.8(9) . . . . ?
N17 C171 C172 C173 2.3(18) . . . . ?
C171 C172 C173 C174 -1.3(16) . . . . ?
C171 C172 C173 C176 177.2(10) . . . . ?
C172 C173 C174 C175 -0.2(16) . . . . ?
C176 C173 C174 C175 -178.7(10) . . . . ?
C171 N17 C175 C174 -0.3(16) . . . . ?
Fe1 N17 C175 C174 177.1(9) . . . . ?
C173 C174 C175 N17 1.1(17) . . . . ?
C172 C173 C176 N18 146(35) . . . . ?
C174 C173 C176 N18 -35(36) . . . . ?
N24 Fe2 N21 C201 -164.5(8) . . . . ?
N22 Fe2 N21 C201 18.7(8) . . . . ?
N23 Fe2 N21 C201 -69(4) . . . . ?
N27 Fe2 N21 C201 105.7(8) . . . . ?
N25 Fe2 N21 C201 -74.7(8) . . . . ?
N24 Fe2 N21 C218 -19.9(7) . . . . ?
N22 Fe2 N21 C218 163.3(7) . . . . ?
N23 Fe2 N21 C218 76(4) . . . . ?
N27 Fe2 N21 C218 -109.7(7) . . . . ?
N25 Fe2 N21 C218 70.0(7) . . . . ?
N24 Fe2 N22 C203 -64(7) . . . . ?
N21 Fe2 N22 C203 21.7(8) . . . . ?
N23 Fe2 N22 C203 -163.9(8) . . . . ?
N27 Fe2 N22 C203 -71.7(8) . . . . ?
N25 Fe2 N22 C203 108.7(8) . . . . ?
N24 Fe2 N22 C206 78(7) . . . . ?
N21 Fe2 N22 C206 164.0(8) . . . . ?
N23 Fe2 N22 C206 -21.6(8) . . . . ?
N27 Fe2 N22 C206 70.6(8) . . . . ?
N25 Fe2 N22 C206 -108.9(8) . . . . ?
N24 Fe2 N23 C211 20.7(8) . . . . ?
N22 Fe2 N23 C211 -162.4(8) . . . . ?
N21 Fe2 N23 C211 -75(4) . . . . ?
N27 Fe2 N23 C211 110.6(8) . . . . ?
N25 Fe2 N23 C211 -69.1(8) . . . . ?
N24 Fe2 N23 C208 162.7(8) . . . . ?
N22 Fe2 N23 C208 -20.4(8) . . . . ?
N21 Fe2 N23 C208 67(4) . . . . ?
N27 Fe2 N23 C208 -107.5(8) . . . . ?
N25 Fe2 N23 C208 72.8(8) . . . . ?
N22 Fe2 N24 C213 -79(7) . . . . ?
N21 Fe2 N24 C213 -164.7(8) . . . . ?
N23 Fe2 N24 C213 20.8(8) . . . . ?
N27 Fe2 N24 C213 -71.4(8) . . . . ?
N25 Fe2 N24 C213 108.2(8) . . . . ?
N22 Fe2 N24 C216 64(7) . . . . ?
N21 Fe2 N24 C216 -21.9(8) . . . . ?
N23 Fe2 N24 C216 163.6(8) . . . . ?
N27 Fe2 N24 C216 71.4(8) . . . . ?
N25 Fe2 N24 C216 -109.0(8) . . . . ?
N24 Fe2 N25 C265 168.8(11) . . . . ?
N22 Fe2 N25 C265 -10.8(11) . . . . ?
N21 Fe2 N25 C265 78.4(11) . . . . ?
N23 Fe2 N25 C265 -101.0(11) . . . . ?
N27 Fe2 N25 C265 -139(60) . . . . ?
N24 Fe2 N25 C261 -15.9(10) . . . . ?
N22 Fe2 N25 C261 164.5(10) . . . . ?
N21 Fe2 N25 C261 -106.4(10) . . . . ?
N23 Fe2 N25 C261 74.2(10) . . . . ?
N27 Fe2 N25 C261 36(45) . . . . ?
N24 Fe2 N27 C271 -102.2(8) . . . . ?
N22 Fe2 N27 C271 77.4(8) . . . . ?
N21 Fe2 N27 C271 -11.8(8) . . . . ?
N23 Fe2 N27 C271 167.7(8) . . . . ?
N25 Fe2 N27 C271 -154(91) . . . . ?
N24 Fe2 N27 C275 83.9(9) . . . . ?
N22 Fe2 N27 C275 -96.6(9) . . . . ?
N21 Fe2 N27 C275 174.3(9) . . . . ?
N23 Fe2 N27 C275 -6.3(9) . . . . ?
N25 Fe2 N27 C275 32(45) . . . . ?
C218 N21 C201 C202 170.8(9) . . . . ?
Fe2 N21 C201 C202 -40.0(13) . . . . ?
C218 N21 C201 C220 -8.1(11) . . . . ?
Fe2 N21 C201 C220 141.1(8) . . . . ?
N21 C201 C202 C203 18.9(15) . . . . ?
C220 C201 C202 C203 -162.5(10) . . . . ?
N21 C201 C202 C221 -161.5(9) . . . . ?
C220 C201 C202 C221 17.2(17) . . . . ?
C206 N22 C203 C202 166.9(9) . . . . ?
Fe2 N22 C203 C202 -45.0(12) . . . . ?
C206 N22 C203 C204 -8.1(11) . . . . ?
Fe2 N22 C203 C204 140.0(8) . . . . ?
C201 C202 C203 N22 24.8(15) . . . . ?
C221 C202 C203 N22 -154.9(9) . . . . ?
C201 C202 C203 C204 -161.2(10) . . . . ?
C221 C202 C203 C204 19.1(16) . . . . ?
N22 C203 C204 C205 6.4(12) . . . . ?
C202 C203 C204 C205 -168.1(10) . . . . ?
N22 C203 C204 C227 -166.2(9) . . . . ?
C202 C203 C204 C227 19.3(17) . . . . ?
C203 C204 C205 C206 -1.8(11) . . . . ?
C227 C204 C205 C206 170.9(10) . . . . ?
C203 C204 C205 C229 -167.8(10) . . . . ?
C227 C204 C205 C229 4.8(17) . . . . ?
C203 N22 C206 C207 -166.4(9) . . . . ?
Fe2 N22 C206 C207 45.2(12) . . . . ?
C203 N22 C206 C205 7.0(11) . . . . ?
Fe2 N22 C206 C205 -141.4(7) . . . . ?
C204 C205 C206 N22 -3.3(12) . . . . ?
C229 C205 C206 N22 162.5(10) . . . . ?
C204 C205 C206 C207 169.1(10) . . . . ?
C229 C205 C206 C207 -25.1(18) . . . . ?
N22 C206 C207 C208 -24.3(15) . . . . ?
C205 C206 C207 C208 163.8(11) . . . . ?
N22 C206 C207 C231 157.1(10) . . . . ?
C205 C206 C207 C231 -14.9(17) . . . . ?
C206 C207 C208 N23 -21.7(16) . . . . ?
C231 C207 C208 N23 156.9(10) . . . . ?
C206 C207 C208 C209 164.0(11) . . . . ?
C231 C207 C208 C209 -17.4(18) . . . . ?
C211 N23 C208 C207 -169.4(10) . . . . ?
Fe2 N23 C208 C207 43.5(13) . . . . ?
C211 N23 C208 C209 5.9(11) . . . . ?
Fe2 N23 C208 C209 -141.1(8) . . . . ?
C207 C208 C209 C210 167.4(11) . . . . ?
N23 C208 C209 C210 -7.3(12) . . . . ?
C207 C208 C209 C237 -16.8(19) . . . . ?
N23 C208 C209 C237 168.5(10) . . . . ?
C208 C209 C210 C211 5.5(12) . . . . ?
C237 C209 C210 C211 -170.2(11) . . . . ?
C208 C209 C210 C239 173.4(10) . . . . ?
C237 C209 C210 C239 -2.3(19) . . . . ?
C208 N23 C211 C212 167.3(10) . . . . ?
Fe2 N23 C211 C212 -45.5(13) . . . . ?
C208 N23 C211 C210 -2.4(11) . . . . ?
Fe2 N23 C211 C210 144.8(7) . . . . ?
C209 C210 C211 N23 -2.2(12) . . . . ?
C239 C210 C211 N23 -169.9(10) . . . . ?
C209 C210 C211 C212 -170.6(11) . . . . ?
C239 C210 C211 C212 21.7(18) . . . . ?
N23 C211 C212 C213 25.5(15) . . . . ?
C210 C211 C212 C213 -167.3(10) . . . . ?
N23 C211 C212 C241 -162.0(9) . . . . ?
C210 C211 C212 C241 5.2(17) . . . . ?
C216 N24 C213 C212 167.8(9) . . . . ?
Fe2 N24 C213 C212 -43.9(12) . . . . ?
C216 N24 C213 C214 -7.0(10) . . . . ?
Fe2 N24 C213 C214 141.3(7) . . . . ?
C211 C212 C213 N24 21.1(15) . . . . ?
C241 C212 C213 N24 -151.5(9) . . . . ?
C211 C212 C213 C214 -165.1(10) . . . . ?
C241 C212 C213 C214 22.3(16) . . . . ?
N24 C213 C214 C215 4.3(11) . . . . ?
C212 C213 C214 C215 -170.1(10) . . . . ?
N24 C213 C214 C247 -166.8(9) . . . . ?
C212 C213 C214 C247 18.9(16) . . . . ?
C213 C214 C215 C216 0.3(11) . . . . ?
C247 C214 C215 C216 171.3(9) . . . . ?
C213 C214 C215 C249 -168.8(9) . . . . ?
C247 C214 C215 C249 2.2(17) . . . . ?
C213 N24 C216 C217 -166.0(9) . . . . ?
Fe2 N24 C216 C217 45.4(12) . . . . ?
C213 N24 C216 C215 7.0(10) . . . . ?
Fe2 N24 C216 C215 -141.6(7) . . . . ?
C214 C215 C216 N24 -4.6(11) . . . . ?
C249 C215 C216 N24 164.9(9) . . . . ?
C214 C215 C216 C217 167.6(10) . . . . ?
C249 C215 C216 C217 -22.9(16) . . . . ?
N24 C216 C217 C218 -22.0(15) . . . . ?
C215 C216 C217 C218 166.5(10) . . . . ?
N24 C216 C217 C251 156.4(9) . . . . ?
C215 C216 C217 C251 -15.1(16) . . . . ?
C216 C217 C218 N21 -25.2(15) . . . . ?
C251 C217 C218 N21 156.4(9) . . . . ?
C216 C217 C218 C219 164.3(10) . . . . ?
C251 C217 C218 C219 -14.2(16) . . . . ?
C201 N21 C218 C217 -164.5(9) . . . . ?
Fe2 N21 C218 C217 45.3(12) . . . . ?
C201 N21 C218 C219 7.9(11) . . . . ?
Fe2 N21 C218 C219 -142.3(7) . . . . ?
C217 C218 C219 C220 166.5(11) . . . . ?
N21 C218 C219 C220 -4.9(11) . . . . ?
C217 C218 C219 C257 -24.5(18) . . . . ?
N21 C218 C219 C257 164.0(10) . . . . ?
C218 C219 C220 C201 0.0(11) . . . . ?
C257 C219 C220 C201 -169.3(10) . . . . ?
C218 C219 C220 C25A 177.0(10) . . . . ?
C257 C219 C220 C25A 7.8(17) . . . . ?
N21 C201 C220 C219 5.1(12) . . . . ?
C202 C201 C220 C219 -173.6(10) . . . . ?
N21 C201 C220 C25A -171.7(10) . . . . ?
C202 C201 C220 C25A 9.5(19) . . . . ?
C203 C202 C221 C222 -117.5(11) . . . . ?
C201 C202 C221 C222 62.8(14) . . . . ?
C203 C202 C221 C226 58.9(13) . . . . ?
C201 C202 C221 C226 -120.8(11) . . . . ?
C226 C221 C222 C223 0.9(16) . . . . ?
C202 C221 C222 C223 177.3(10) . . . . ?
C221 C222 C223 C224 -0.9(17) . . . . ?
C222 C223 C224 C225 0.7(18) . . . . ?
C223 C224 C225 C226 -0.5(18) . . . . ?
C224 C225 C226 C221 0.6(17) . . . . ?
C222 C221 C226 C225 -0.8(16) . . . . ?
C202 C221 C226 C225 -177.2(10) . . . . ?
C205 C204 C227 C228 -99.2(13) . . . . ?
C203 C204 C227 C228 72.0(14) . . . . ?
C204 C205 C229 C230 99.9(13) . . . . ?
C206 C205 C229 C230 -63.1(15) . . . . ?
C208 C207 C231 C232 121.1(12) . . . . ?
C206 C207 C231 C232 -60.1(14) . . . . ?
C208 C207 C231 C236 -65.3(15) . . . . ?
C206 C207 C231 C236 113.4(12) . . . . ?
C236 C231 C232 C233 4.0(18) . . . . ?
C207 C231 C232 C233 177.4(10) . . . . ?
C231 C232 C233 C234 -4.2(19) . . . . ?
C232 C233 C234 C235 3(2) . . . . ?
C233 C234 C235 C236 -1(2) . . . . ?
C232 C231 C236 C235 -2.1(18) . . . . ?
C207 C231 C236 C235 -175.4(10) . . . . ?
C234 C235 C236 C231 0(2) . . . . ?
C210 C209 C237 C238 103.2(14) . . . . ?
C208 C209 C237 C238 -71.7(15) . . . . ?
C209 C210 C239 C240 -91.9(14) . . . . ?
C211 C210 C239 C240 74.1(15) . . . . ?
C213 C212 C241 C246 64.7(14) . . . . ?
C211 C212 C241 C246 -108.0(12) . . . . ?
C213 C212 C241 C242 -116.0(11) . . . . ?
C211 C212 C241 C242 71.3(13) . . . . ?
C246 C241 C242 C243 0.3(16) . . . . ?
C212 C241 C242 C243 -179.0(10) . . . . ?
C241 C242 C243 C244 1.4(17) . . . . ?
C242 C243 C244 C245 -2.6(19) . . . . ?
C243 C244 C245 C246 2.1(19) . . . . ?
C244 C245 C246 C241 -0.3(18) . . . . ?
C242 C241 C246 C245 -0.9(16) . . . . ?
C212 C241 C246 C245 178.4(10) . . . . ?
C215 C214 C247 C248 -97.9(13) . . . . ?
C213 C214 C247 C248 71.4(13) . . . . ?
C214 C215 C249 C250 102.9(12) . . . . ?
C216 C215 C249 C250 -64.5(13) . . . . ?
C218 C217 C251 C256 -60.6(13) . . . . ?
C216 C217 C251 C256 120.9(11) . . . . ?
C218 C217 C251 C252 116.3(11) . . . . ?
C216 C217 C251 C252 -62.1(13) . . . . ?
C256 C251 C252 C253 -0.9(16) . . . . ?
C217 C251 C252 C253 -178.0(10) . . . . ?
C251 C252 C253 C254 0.3(16) . . . . ?
C252 C253 C254 C255 0.5(16) . . . . ?
C253 C254 C255 C256 -0.6(16) . . . . ?
C252 C251 C256 C255 0.8(15) . . . . ?
C217 C251 C256 C255 177.8(9) . . . . ?
C254 C255 C256 C251 0.0(15) . . . . ?
C220 C219 C257 C258 102.2(12) . . . . ?
C218 C219 C257 C258 -65.2(14) . . . . ?
C219 C220 C25A C26A 72.1(14) . . . . ?
C201 C220 C25A C26A -111.6(13) . . . . ?
C265 N25 C261 C262 3(2) . . . . ?
Fe2 N25 C261 C262 -172.1(11) . . . . ?
N25 C261 C262 C263 0(2) . . . . ?
C261 C262 C263 C264 -4(2) . . . . ?
C261 C262 C263 C266 175.0(13) . . . . ?
C262 C263 C264 C265 5(2) . . . . ?
C266 C263 C264 C265 -173.9(14) . . . . ?
C261 N25 C265 C264 -2(2) . . . . ?
Fe2 N25 C265 C264 173.4(13) . . . . ?
C263 C264 C265 N25 -2(3) . . . . ?
C262 C263 C266 N26 -93(37) . . . . ?
C264 C263 C266 N26 86(37) . . . . ?
C275 N27 C271 C272 2.8(16) . . . . ?
Fe2 N27 C271 C272 -171.5(9) . . . . ?
N27 C271 C272 C273 -4.5(18) . . . . ?
C271 C272 C273 C274 3.5(17) . . . . ?
C271 C272 C273 C276 179.1(10) . . . . ?
C272 C273 C274 C275 -1.3(18) . . . . ?
C276 C273 C274 C275 -176.9(11) . . . . ?
C273 C274 C275 N27 0(2) . . . . ?
C271 N27 C275 C274 -0.4(18) . . . . ?
Fe2 N27 C275 C274 173.8(10) . . . . ?
C272 C273 C276 N28 -51(27) . . . . ?
C274 C273 C276 N28 125(26) . . . . ?
N34 Fe3 N31 C318 -14.2(8) . . . . ?
N32 Fe3 N31 C318 169.3(7) . . . . ?
N33 Fe3 N31 C318 76(7) . . . . ?
N37 Fe3 N31 C318 78.7(7) . . . . ?
N35 Fe3 N31 C318 -103.1(7) . . . . ?
N34 Fe3 N31 C301 -157.9(7) . . . . ?
N32 Fe3 N31 C301 25.6(7) . . . . ?
N33 Fe3 N31 C301 -68(7) . . . . ?
N37 Fe3 N31 C301 -65.1(7) . . . . ?
N35 Fe3 N31 C301 113.1(7) . . . . ?
N34 Fe3 N32 C303 -97(5) . . . . ?
N31 Fe3 N32 C303 11.9(8) . . . . ?
N33 Fe3 N32 C303 -171.2(8) . . . . ?
N37 Fe3 N32 C303 98.5(8) . . . . ?
N35 Fe3 N32 C303 -78.1(8) . . . . ?
N34 Fe3 N32 C306 48(6) . . . . ?
N31 Fe3 N32 C306 156.2(8) . . . . ?
N33 Fe3 N32 C306 -26.9(8) . . . . ?
N37 Fe3 N32 C306 -117.1(8) . . . . ?
N35 Fe3 N32 C306 66.2(8) . . . . ?
N34 Fe3 N33 C308 167.4(8) . . . . ?
N31 Fe3 N33 C308 77(7) . . . . ?
N32 Fe3 N33 C308 -16.1(8) . . . . ?
N37 Fe3 N33 C308 74.6(8) . . . . ?
N35 Fe3 N33 C308 -103.7(8) . . . . ?
N34 Fe3 N33 C311 29.8(7) . . . . ?
N31 Fe3 N33 C311 -61(7) . . . . ?
N32 Fe3 N33 C311 -153.7(7) . . . . ?
N37 Fe3 N33 C311 -63.1(7) . . . . ?
N35 Fe3 N33 C311 118.7(7) . . . . ?
N31 Fe3 N34 C316 -27.4(7) . . . . ?
N32 Fe3 N34 C316 81(5) . . . . ?
N33 Fe3 N34 C316 155.7(7) . . . . ?
N37 Fe3 N34 C316 -114.1(7) . . . . ?
N35 Fe3 N34 C316 62.5(7) . . . . ?
N31 Fe3 N34 C313 -169.3(7) . . . . ?
N32 Fe3 N34 C313 -61(5) . . . . ?
N33 Fe3 N34 C313 13.8(7) . . . . ?
N37 Fe3 N34 C313 103.9(7) . . . . ?
N35 Fe3 N34 C313 -79.4(7) . . . . ?
N34 Fe3 N35 C365 -111.7(8) . . . . ?
N31 Fe3 N35 C365 -20.6(8) . . . . ?
N32 Fe3 N35 C365 69.5(8) . . . . ?
N33 Fe3 N35 C365 159.5(8) . . . . ?
N37 Fe3 N35 C365 7(5) . . . . ?
N34 Fe3 N35 C361 64.9(8) . . . . ?
N31 Fe3 N35 C361 156.0(8) . . . . ?
N32 Fe3 N35 C361 -113.9(8) . . . . ?
N33 Fe3 N35 C361 -23.9(8) . . . . ?
N37 Fe3 N35 C361 -176(46) . . . . ?
N34 Fe3 N37 C375 23.0(8) . . . . ?
N31 Fe3 N37 C375 -67.9(8) . . . . ?
N32 Fe3 N37 C375 -158.0(8) . . . . ?
N33 Fe3 N37 C375 112.0(8) . . . . ?
N35 Fe3 N37 C375 -96(5) . . . . ?
N34 Fe3 N37 C371 -172.8(8) . . . . ?
N31 Fe3 N37 C371 96.3(8) . . . . ?
N32 Fe3 N37 C371 6.3(8) . . . . ?
N33 Fe3 N37 C371 -83.8(8) . . . . ?
N35 Fe3 N37 C371 69(5) . . . . ?
C318 N31 C301 C302 167.9(10) . . . . ?
Fe3 N31 C301 C302 -43.3(13) . . . . ?
C318 N31 C301 C320 -5.5(10) . . . . ?
Fe3 N31 C301 C320 143.3(7) . . . . ?
N31 C301 C302 C303 17.9(17) . . . . ?
C320 C301 C302 C303 -170.5(11) . . . . ?
N31 C301 C302 C32A -175.4(13) . . . . ?
C320 C301 C302 C32A -4(2) . . . . ?
N31 C301 C302 C321 -149.0(13) . . . . ?
C320 C301 C302 C321 23(2) . . . . ?
C306 N32 C303 C302 174.0(10) . . . . ?
Fe3 N32 C303 C302 -36.8(14) . . . . ?
C306 N32 C303 C304 -5.5(11) . . . . ?
Fe3 N32 C303 C304 143.7(8) . . . . ?
C301 C302 C303 N32 23.6(18) . . . . ?
C32A C302 C303 N32 -143.6(14) . . . . ?
C321 C302 C303 N32 -169.6(13) . . . . ?
C301 C302 C303 C304 -157.0(12) . . . . ?
C32A C302 C303 C304 36(2) . . . . ?
C321 C302 C303 C304 10(2) . . . . ?
N32 C303 C304 C305 0.6(12) . . . . ?
C302 C303 C304 C305 -178.8(11) . . . . ?
N32 C303 C304 C327 -171.0(11) . . . . ?
C302 C303 C304 C327 9.5(19) . . . . ?
C303 C304 C305 C306 4.5(12) . . . . ?
C327 C304 C305 C306 176.0(11) . . . . ?
C303 C304 C305 C329 -165.4(10) . . . . ?
C327 C304 C305 C329 6.2(17) . . . . ?
C303 N32 C306 C307 -162.9(9) . . . . ?
Fe3 N32 C306 C307 46.8(12) . . . . ?
C303 N32 C306 C305 8.4(11) . . . . ?
Fe3 N32 C306 C305 -142.0(7) . . . . ?
C304 C305 C306 N32 -8.2(12) . . . . ?
C329 C305 C306 N32 160.6(10) . . . . ?
C304 C305 C306 C307 162.1(10) . . . . ?
C329 C305 C306 C307 -29.1(18) . . . . ?
N32 C306 C307 C308 -17.1(15) . . . . ?
C305 C306 C307 C308 173.3(10) . . . . ?
N32 C306 C307 C331 166.0(9) . . . . ?
C305 C306 C307 C331 -3.6(16) . . . . ?
C306 C307 C308 N33 -30.8(15) . . . . ?
C331 C307 C308 N33 146.1(9) . . . . ?
C306 C307 C308 C309 152.6(11) . . . . ?
C331 C307 C308 C309 -30.4(16) . . . . ?
C311 N33 C308 C307 -171.8(9) . . . . ?
Fe3 N33 C308 C307 45.6(12) . . . . ?
C311 N33 C308 C309 5.5(10) . . . . ?
Fe3 N33 C308 C309 -137.2(7) . . . . ?
C307 C308 C309 C310 174.5(11) . . . . ?
N33 C308 C309 C310 -2.4(11) . . . . ?
C307 C308 C309 C337 -17.2(18) . . . . ?
N33 C308 C309 C337 165.9(9) . . . . ?
C308 C309 C310 C311 -1.8(11) . . . . ?
C337 C309 C310 C311 -169.5(9) . . . . ?
C308 C309 C310 C339 166.8(10) . . . . ?
C337 C309 C310 C339 -0.9(17) . . . . ?
C308 N33 C311 C312 162.6(9) . . . . ?
Fe3 N33 C311 C312 -53.6(11) . . . . ?
C308 N33 C311 C310 -6.6(10) . . . . ?
Fe3 N33 C311 C310 137.1(7) . . . . ?
C309 C310 C311 C312 -162.6(10) . . . . ?
C339 C310 C311 C312 28.6(16) . . . . ?
C309 C310 C311 N33 5.3(11) . . . . ?
C339 C310 C311 N33 -163.4(9) . . . . ?
N33 C311 C312 C313 25.8(14) . . . . ?
C310 C311 C312 C313 -167.4(10) . . . . ?
N33 C311 C312 C341 -157.0(9) . . . . ?
C310 C311 C312 C341 9.8(16) . . . . ?
C316 N34 C313 C312 171.1(9) . . . . ?
Fe3 N34 C313 C312 -41.9(12) . . . . ?
C316 N34 C313 C314 -6.8(10) . . . . ?
Fe3 N34 C313 C314 140.2(7) . . . . ?
C311 C312 C313 N34 23.4(14) . . . . ?
C341 C312 C313 N34 -153.8(9) . . . . ?
C311 C312 C313 C314 -159.1(10) . . . . ?
C341 C312 C313 C314 23.7(15) . . . . ?
N34 C313 C314 C315 3.4(11) . . . . ?
C312 C313 C314 C315 -174.3(10) . . . . ?
N34 C313 C314 C347 -169.3(10) . . . . ?
C312 C313 C314 C347 13.0(17) . . . . ?
C313 C314 C315 C316 1.4(11) . . . . ?
C347 C314 C315 C316 174.3(10) . . . . ?
C313 C314 C315 C349 -168.7(9) . . . . ?
C347 C314 C315 C349 4.2(17) . . . . ?
C313 N34 C316 C315 7.8(10) . . . . ?
Fe3 N34 C316 C315 -140.7(7) . . . . ?
C313 N34 C316 C317 -163.5(8) . . . . ?
Fe3 N34 C316 C317 48.0(11) . . . . ?
C314 C315 C316 N34 -5.9(11) . . . . ?
C349 C315 C316 N34 164.1(9) . . . . ?
C314 C315 C316 C317 164.7(10) . . . . ?
C349 C315 C316 C317 -25.3(16) . . . . ?
N34 C316 C317 C318 -21.3(14) . . . . ?
C315 C316 C317 C318 168.9(10) . . . . ?
N34 C316 C317 C351 153.7(9) . . . . ?
C315 C316 C317 C351 -16.1(15) . . . . ?
C316 C317 C318 N31 -25.6(14) . . . . ?
C351 C317 C318 N31 159.5(9) . . . . ?
C316 C317 C318 C319 161.2(9) . . . . ?
C351 C317 C318 C319 -13.6(16) . . . . ?
C301 N31 C318 C317 -170.0(9) . . . . ?
Fe3 N31 C318 C317 41.4(12) . . . . ?
C301 N31 C318 C319 4.3(10) . . . . ?
Fe3 N31 C318 C319 -144.4(7) . . . . ?
C317 C318 C319 C320 172.5(10) . . . . ?
N31 C318 C319 C320 -1.3(11) . . . . ?
C317 C318 C319 C357 -18.5(17) . . . . ?
N31 C318 C319 C357 167.7(9) . . . . ?
C318 C319 C320 C301 -2.1(11) . . . . ?
C357 C319 C320 C301 -171.3(10) . . . . ?
C318 C319 C320 C35A 169.9(10) . . . . ?
C357 C319 C320 C35A 0.8(17) . . . . ?
C302 C301 C320 C319 -167.7(11) . . . . ?
N31 C301 C320 C319 4.8(11) . . . . ?
C302 C301 C320 C35A 20.4(18) . . . . ?
N31 C301 C320 C35A -167.2(10) . . . . ?
C301 C302 C321 C322 -116.4(16) . . . . ?
C303 C302 C321 C322 76.0(19) . . . . ?
C32A C302 C321 C322 -16(5) . . . . ?
C301 C302 C321 C326 57(2) . . . . ?
C303 C302 C321 C326 -110.4(18) . . . . ?
C32A C302 C321 C326 158(7) . . . . ?
C326 C321 C322 C323 0.0 . . . . ?
C302 C321 C322 C323 174(2) . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 0.0 . . . . ?
C322 C321 C326 C325 0.0 . . . . ?
C302 C321 C326 C325 -173(3) . . . . ?
C301 C302 C32A C32B 74.3(19) . . . . ?
C303 C302 C32A C32B -118.0(15) . . . . ?
C321 C302 C32A C32B -18(5) . . . . ?
C301 C302 C32A C32F -106(2) . . . . ?
C303 C302 C32A C32F 61(2) . . . . ?
C321 C302 C32A C32F 161(8) . . . . ?
C32F C32A C32B C32C 0.0 . . . . ?
C302 C32A C32B C32C 179(2) . . . . ?
C32A C32B C32C C32D 0.0 . . . . ?
C32B C32C C32D C32E 0.0 . . . . ?
C32C C32D C32E C32F 0.0 . . . . ?
C32D C32E C32F C32A 0.0 . . . . ?
C32B C32A C32F C32E 0.0 . . . . ?
C302 C32A C32F C32E -179(3) . . . . ?
C305 C304 C327 C328 -98.6(14) . . . . ?
C303 C304 C327 C328 71.3(16) . . . . ?
C304 C305 C329 C330 100.6(13) . . . . ?
C306 C305 C329 C330 -66.7(15) . . . . ?
C308 C307 C331 C336 -63.6(13) . . . . ?
C306 C307 C331 C336 113.4(12) . . . . ?
C308 C307 C331 C332 117.1(11) . . . . ?
C306 C307 C331 C332 -65.9(13) . . . . ?
C336 C331 C332 C333 -1.5(15) . . . . ?
C307 C331 C332 C333 177.8(9) . . . . ?
C331 C332 C333 C334 0.9(16) . . . . ?
C332 C333 C334 C335 -0.3(17) . . . . ?
C333 C334 C335 C336 0.2(17) . . . . ?
C332 C331 C336 C335 1.4(16) . . . . ?
C307 C331 C336 C335 -177.9(9) . . . . ?
C334 C335 C336 C331 -0.7(16) . . . . ?
C310 C309 C337 C338 95.4(13) . . . . ?
C308 C309 C337 C338 -70.4(13) . . . . ?
C309 C310 C339 C340 -111.1(12) . . . . ?
C311 C310 C339 C340 55.6(13) . . . . ?
C313 C312 C341 C342 -121.6(11) . . . . ?
C311 C312 C341 C342 61.2(14) . . . . ?
C313 C312 C341 C346 55.4(14) . . . . ?
C311 C312 C341 C346 -121.8(11) . . . . ?
C346 C341 C342 C343 -0.9(16) . . . . ?
C312 C341 C342 C343 176.2(10) . . . . ?
C341 C342 C343 C344 2.0(16) . . . . ?
C342 C343 C344 C345 0.3(16) . . . . ?
C343 C344 C345 C346 -3.7(17) . . . . ?
C342 C341 C346 C345 -2.5(15) . . . . ?
C312 C341 C346 C345 -179.6(9) . . . . ?
C344 C345 C346 C341 4.8(16) . . . . ?
C315 C314 C347 C348 -98.0(13) . . . . ?
C313 C314 C347 C348 73.3(14) . . . . ?
C314 C315 C349 C350 103.1(12) . . . . ?
C316 C315 C349 C350 -64.9(13) . . . . ?
C318 C317 C351 C356 -62.6(14) . . . . ?
C316 C317 C351 C356 122.4(11) . . . . ?
C318 C317 C351 C352 114.9(12) . . . . ?
C316 C317 C351 C352 -60.0(13) . . . . ?
C356 C351 C352 C353 -0.4(16) . . . . ?
C317 C351 C352 C353 -178.0(10) . . . . ?
C351 C352 C353 C354 -0.6(16) . . . . ?
C352 C353 C354 C355 1.3(18) . . . . ?
C353 C354 C355 C356 -0.8(19) . . . . ?
C354 C355 C356 C351 -0.2(18) . . . . ?
C352 C351 C356 C355 0.8(17) . . . . ?
C317 C351 C356 C355 178.3(10) . . . . ?
C320 C319 C357 C358 94.7(13) . . . . ?
C318 C319 C357 C358 -72.3(13) . . . . ?
C319 C320 C35A C36A -111.6(16) . . . . ?
C301 C320 C35A C36A 59.1(18) . . . . ?
C365 N35 C361 C362 2.9(16) . . . . ?
Fe3 N35 C361 C362 -173.6(8) . . . . ?
N35 C361 C362 C363 -0.2(17) . . . . ?
C361 C362 C363 C364 -3.1(18) . . . . ?
C361 C362 C363 C366 179.7(11) . . . . ?
C362 C363 C364 C365 3.5(18) . . . . ?
C366 C363 C364 C365 -179.4(11) . . . . ?
C361 N35 C365 C364 -2.5(16) . . . . ?
Fe3 N35 C365 C364 174.1(8) . . . . ?
C363 C364 C365 N35 -0.7(17) . . . . ?
C364 C363 C366 N36 37(18) . . . . ?
C362 C363 C366 N36 -146(17) . . . . ?
C375 N37 C371 C372 1.0(16) . . . . ?
Fe3 N37 C371 C372 -164.1(9) . . . . ?
N37 C371 C372 C373 2.7(17) . . . . ?
C371 C372 C373 C374 -4.9(16) . . . . ?
C371 C372 C373 C376 176.3(11) . . . . ?
C372 C373 C374 C375 3.6(16) . . . . ?
C376 C373 C374 C375 -177.7(11) . . . . ?
C371 N37 C375 C374 -2.6(15) . . . . ?
Fe3 N37 C375 C374 162.5(8) . . . . ?
C373 C374 C375 N37 0.3(17) . . . . ?
C374 C373 C376 N38 47(18) . . . . ?
C372 C373 C376 N38 -134(17) . . . . ?
N42 Fe4 N41 C401 22.3(8) . . . . ?
N44 Fe4 N41 C401 -162.5(8) . . . . ?
N43 Fe4 N41 C401 -61(4) . . . . ?
N47 Fe4 N41 C401 109.5(8) . . . . ?
N45 Fe4 N41 C401 -70.9(8) . . . . ?
N42 Fe4 N41 C418 168.6(8) . . . . ?
N44 Fe4 N41 C418 -16.2(8) . . . . ?
N43 Fe4 N41 C418 85(4) . . . . ?
N47 Fe4 N41 C418 -104.2(8) . . . . ?
N45 Fe4 N41 C418 75.4(8) . . . . ?
N41 Fe4 N42 C406 162.3(8) . . . . ?
N44 Fe4 N42 C406 77(5) . . . . ?
N43 Fe4 N42 C406 -22.5(8) . . . . ?
N47 Fe4 N42 C406 68.0(8) . . . . ?
N45 Fe4 N42 C406 -108.2(8) . . . . ?
N41 Fe4 N42 C403 18.4(8) . . . . ?
N44 Fe4 N42 C403 -67(5) . . . . ?
N43 Fe4 N42 C403 -166.5(8) . . . . ?
N47 Fe4 N42 C403 -75.9(8) . . . . ?
N45 Fe4 N42 C403 107.9(8) . . . . ?
N41 Fe4 N43 C411 -79(4) . . . . ?
N42 Fe4 N43 C411 -161.9(8) . . . . ?
N44 Fe4 N43 C411 22.9(8) . . . . ?
N47 Fe4 N43 C411 110.8(8) . . . . ?
N45 Fe4 N43 C411 -68.7(8) . . . . ?
N41 Fe4 N43 C408 66(4) . . . . ?
N42 Fe4 N43 C408 -17.6(9) . . . . ?
N44 Fe4 N43 C408 167.2(9) . . . . ?
N47 Fe4 N43 C408 -104.9(8) . . . . ?
N45 Fe4 N43 C408 75.6(9) . . . . ?
N41 Fe4 N44 C416 -25.3(8) . . . . ?
N42 Fe4 N44 C416 60(5) . . . . ?
N43 Fe4 N44 C416 159.5(8) . . . . ?
N47 Fe4 N44 C416 68.9(8) . . . . ?
N45 Fe4 N44 C416 -114.9(8) . . . . ?
N41 Fe4 N44 C413 -168.3(8) . . . . ?
N42 Fe4 N44 C413 -83(4) . . . . ?
N43 Fe4 N44 C413 16.5(8) . . . . ?
N47 Fe4 N44 C413 -74.1(8) . . . . ?
N45 Fe4 N44 C413 102.1(8) . . . . ?
N41 Fe4 N45 C465 102.5(12) . . . . ?
N42 Fe4 N45 C465 13.8(12) . . . . ?
N44 Fe4 N45 C465 -166.6(12) . . . . ?
N43 Fe4 N45 C465 -76.6(12) . . . . ?
N47 Fe4 N45 C465 -84(6) . . . . ?
N41 Fe4 N45 C461 -84.4(11) . . . . ?
N42 Fe4 N45 C461 -173.1(11) . . . . ?
N44 Fe4 N45 C461 6.5(11) . . . . ?
N43 Fe4 N45 C461 96.5(11) . . . . ?
N47 Fe4 N45 C461 89(6) . . . . ?
N41 Fe4 N47 C475 168.4(9) . . . . ?
N42 Fe4 N47 C475 -103.1(9) . . . . ?
N44 Fe4 N47 C475 77.6(9) . . . . ?
N43 Fe4 N47 C475 -12.4(9) . . . . ?
N45 Fe4 N47 C475 -5(6) . . . . ?
N41 Fe4 N47 C471 -15.2(8) . . . . ?
N42 Fe4 N47 C471 73.3(8) . . . . ?
N44 Fe4 N47 C471 -105.9(8) . . . . ?
N43 Fe4 N47 C471 164.0(8) . . . . ?
N45 Fe4 N47 C471 171(5) . . . . ?
C418 N41 C401 C402 165.2(9) . . . . ?
Fe4 N41 C401 C402 -43.6(13) . . . . ?
C418 N41 C401 C420 -7.9(11) . . . . ?
Fe4 N41 C401 C420 143.3(7) . . . . ?
N41 C401 C402 C403 19.3(15) . . . . ?
C420 C401 C402 C403 -169.1(10) . . . . ?
N41 C401 C402 C421 -156.9(10) . . . . ?
C420 C401 C402 C421 14.8(17) . . . . ?
C401 C402 C403 N42 24.5(15) . . . . ?
C421 C402 C403 N42 -159.2(9) . . . . ?
C401 C402 C403 C404 -158.6(10) . . . . ?
C421 C402 C403 C404 17.8(16) . . . . ?
C406 N42 C403 C402 167.7(9) . . . . ?
Fe4 N42 C403 C402 -42.9(12) . . . . ?
C406 N42 C403 C404 -9.8(11) . . . . ?
Fe4 N42 C403 C404 139.6(7) . . . . ?
C402 C403 C404 C405 -172.4(11) . . . . ?
N42 C403 C404 C405 4.8(12) . . . . ?
C402 C403 C404 C427 16.7(18) . . . . ?
N42 C403 C404 C427 -166.1(10) . . . . ?
C403 C404 C405 C406 2.3(12) . . . . ?
C427 C404 C405 C406 173.2(10) . . . . ?
C403 C404 C405 C429 -169.8(10) . . . . ?
C427 C404 C405 C429 1.1(19) . . . . ?
C403 N42 C406 C407 -167.3(10) . . . . ?
Fe4 N42 C406 C407 43.2(13) . . . . ?
C403 N42 C406 C405 11.2(11) . . . . ?
Fe4 N42 C406 C405 -138.4(8) . . . . ?
C404 C405 C406 N42 -8.6(13) . . . . ?
C429 C405 C406 N42 163.7(10) . . . . ?
C404 C405 C406 C407 169.6(11) . . . . ?
C429 C405 C406 C407 -18.1(19) . . . . ?
N42 C406 C407 C408 -19.8(17) . . . . ?
C405 C406 C407 C408 162.2(12) . . . . ?
N42 C406 C407 C431 158.2(11) . . . . ?
C405 C406 C407 C431 -19.9(19) . . . . ?
C406 C407 C408 N43 -24.0(18) . . . . ?
C431 C407 C408 N43 158.1(11) . . . . ?
C406 C407 C408 C409 163.5(13) . . . . ?
C431 C407 C408 C409 -14(2) . . . . ?
C411 N43 C408 C407 -168.8(11) . . . . ?
Fe4 N43 C408 C407 41.6(15) . . . . ?
C411 N43 C408 C409 5.1(13) . . . . ?
Fe4 N43 C408 C409 -144.5(9) . . . . ?
C407 C408 C409 C410 170.5(13) . . . . ?
N43 C408 C409 C410 -2.7(15) . . . . ?
C407 C408 C409 C437 -18(2) . . . . ?
N43 C408 C409 C437 169.0(13) . . . . ?
C408 C409 C410 C411 -0.9(14) . . . . ?
C437 C409 C410 C411 -172.5(14) . . . . ?
C408 C409 C410 C439 171.6(11) . . . . ?
C437 C409 C410 C439 0(2) . . . . ?
C408 N43 C411 C412 164.4(10) . . . . ?
Fe4 N43 C411 C412 -46.0(13) . . . . ?
C408 N43 C411 C410 -5.6(12) . . . . ?
Fe4 N43 C411 C410 144.1(8) . . . . ?
C409 C410 C411 N43 4.1(14) . . . . ?
C439 C410 C411 N43 -168.3(11) . . . . ?
C409 C410 C411 C412 -164.7(12) . . . . ?
C439 C410 C411 C412 23(2) . . . . ?
N43 C411 C412 C413 24.3(16) . . . . ?
C410 C411 C412 C413 -167.9(11) . . . . ?
N43 C411 C412 C441 -157.5(10) . . . . ?
C410 C411 C412 C441 10.2(18) . . . . ?
C416 N44 C413 C412 172.6(9) . . . . ?
Fe4 N44 C413 C412 -40.0(13) . . . . ?
C416 N44 C413 C414 -6.7(11) . . . . ?
Fe4 N44 C413 C414 140.6(7) . . . . ?
C411 C412 C413 N44 20.3(15) . . . . ?
C441 C412 C413 N44 -157.8(10) . . . . ?
C411 C412 C413 C414 -160.5(10) . . . . ?
C441 C412 C413 C414 21.4(16) . . . . ?
N44 C413 C414 C415 3.6(11) . . . . ?
C412 C413 C414 C415 -175.7(10) . . . . ?
N44 C413 C414 C447 -170.7(9) . . . . ?
C412 C413 C414 C447 10.0(16) . . . . ?
C447 C414 C415 C416 175.3(9) . . . . ?
C413 C414 C415 C416 0.8(11) . . . . ?
C447 C414 C415 C449 7.9(17) . . . . ?
C413 C414 C415 C449 -166.7(9) . . . . ?
C413 N44 C416 C417 -165.5(9) . . . . ?
Fe4 N44 C416 C417 46.3(12) . . . . ?
C413 N44 C416 C415 7.1(11) . . . . ?
Fe4 N44 C416 C415 -141.1(7) . . . . ?
C414 C415 C416 N44 -4.9(11) . . . . ?
C449 C415 C416 N44 162.9(9) . . . . ?
C414 C415 C416 C417 166.9(10) . . . . ?
C449 C415 C416 C417 -25.3(17) . . . . ?
N44 C416 C417 C418 -19.2(15) . . . . ?
C415 C416 C417 C418 169.8(10) . . . . ?
N44 C416 C417 C451 160.8(9) . . . . ?
C415 C416 C417 C451 -10.2(16) . . . . ?
C416 C417 C418 N41 -27.8(15) . . . . ?
C451 C417 C418 N41 152.2(9) . . . . ?
C416 C417 C418 C419 162.5(10) . . . . ?
C451 C417 C418 C419 -17.5(16) . . . . ?
C401 N41 C418 C417 -164.3(9) . . . . ?
Fe4 N41 C418 C417 43.6(12) . . . . ?
C401 N41 C418 C419 7.3(11) . . . . ?
Fe4 N41 C418 C419 -144.8(7) . . . . ?
C417 C418 C419 C420 166.5(11) . . . . ?
N41 C418 C419 C420 -4.0(12) . . . . ?
C417 C418 C419 C457 -24.5(18) . . . . ?
N41 C418 C419 C457 165.1(10) . . . . ?
C418 C419 C420 C401 -0.9(12) . . . . ?
C457 C419 C420 C401 -170.0(10) . . . . ?
C418 C419 C420 C459 170.9(11) . . . . ?
C457 C419 C420 C459 1.8(18) . . . . ?
N41 C401 C420 C419 5.7(12) . . . . ?
C402 C401 C420 C419 -166.6(10) . . . . ?
N41 C401 C420 C459 -165.7(11) . . . . ?
C402 C401 C420 C459 21.9(18) . . . . ?
C401 C402 C421 C422 61.5(15) . . . . ?
C403 C402 C421 C422 -114.9(12) . . . . ?
C401 C402 C421 C426 -116.6(13) . . . . ?
C403 C402 C421 C426 67.0(15) . . . . ?
C426 C421 C422 C423 -4.9(17) . . . . ?
C402 C421 C422 C423 176.9(11) . . . . ?
C421 C422 C423 C424 1.1(19) . . . . ?
C422 C423 C424 C425 4(2) . . . . ?
C423 C424 C425 C426 -5(2) . . . . ?
C424 C425 C426 C421 1(2) . . . . ?
C422 C421 C426 C425 4.1(18) . . . . ?
C402 C421 C426 C425 -177.7(12) . . . . ?
C405 C404 C427 C428 -95.4(14) . . . . ?
C403 C404 C427 C428 73.8(14) . . . . ?
C404 C405 C429 C430 102.9(13) . . . . ?
C406 C405 C429 C430 -68.0(15) . . . . ?
C408 C407 C431 C436 -67.4(18) . . . . ?
C406 C407 C431 C436 114.6(14) . . . . ?
C408 C407 C431 C432 119.8(14) . . . . ?
C406 C407 C431 C432 -58.2(17) . . . . ?
C436 C431 C432 C433 1(2) . . . . ?
C407 C431 C432 C433 174.1(13) . . . . ?
C431 C432 C433 C434 -3(2) . . . . ?
C432 C433 C434 C435 2(2) . . . . ?
C433 C434 C435 C436 0(2) . . . . ?
C432 C431 C436 C435 2(2) . . . . ?
C407 C431 C436 C435 -171.5(12) . . . . ?
C434 C435 C436 C431 -2(2) . . . . ?
C410 C409 C437 C438 97.7(18) . . . . ?
C408 C409 C437 C438 -72.4(19) . . . . ?
C409 C410 C439 C440 -96.2(16) . . . . ?
C411 C410 C439 C440 75.0(16) . . . . ?
C411 C412 C441 C446 -111.1(13) . . . . ?
C413 C412 C441 C446 67.1(15) . . . . ?
C411 C412 C441 C442 65.6(14) . . . . ?
C413 C412 C441 C442 -116.2(13) . . . . ?
C446 C441 C442 C443 1(2) . . . . ?
C412 C441 C442 C443 -175.3(15) . . . . ?
C441 C442 C443 C444 2(3) . . . . ?
C442 C443 C444 C445 -3(3) . . . . ?
C443 C444 C445 C446 1(2) . . . . ?
C442 C441 C446 C445 -3.6(17) . . . . ?
C412 C441 C446 C445 173.1(11) . . . . ?
C444 C445 C446 C441 2.5(19) . . . . ?
C415 C414 C447 C448 -96.6(12) . . . . ?
C413 C414 C447 C448 76.6(13) . . . . ?
C414 C415 C449 C450 105.2(12) . . . . ?
C416 C415 C449 C450 -60.4(13) . . . . ?
C416 C417 C451 C456 118.4(11) . . . . ?
C418 C417 C451 C456 -61.6(12) . . . . ?
C416 C417 C451 C452 -64.5(13) . . . . ?
C418 C417 C451 C452 115.5(11) . . . . ?
C456 C451 C452 C453 0.7(15) . . . . ?
C417 C451 C452 C453 -176.5(10) . . . . ?
C451 C452 C453 C454 0.0(18) . . . . ?
C452 C453 C454 C455 -2.5(18) . . . . ?
C453 C454 C455 C456 4.3(17) . . . . ?
C454 C455 C456 C451 -3.6(16) . . . . ?
C452 C451 C456 C455 1.1(15) . . . . ?
C417 C451 C456 C455 178.2(9) . . . . ?
C420 C419 C457 C458 103.0(14) . . . . ?
C418 C419 C457 C458 -63.9(15) . . . . ?
C419 C420 C459 C460 -92.7(16) . . . . ?
C401 C420 C459 C460 77.5(16) . . . . ?
C465 N45 C461 C462 4(2) . . . . ?
Fe4 N45 C461 C462 -169.3(13) . . . . ?
N45 C461 C462 C463 -1(3) . . . . ?
C461 C462 C463 C464 2(3) . . . . ?
C461 C462 C463 C466 175.2(19) . . . . ?
C466 C463 C464 C465 -177.4(19) . . . . ?
C462 C463 C464 C465 -4(3) . . . . ?
C461 N45 C465 C464 -6(3) . . . . ?
Fe4 N45 C465 C464 166.9(14) . . . . ?
C463 C464 C465 N45 7(3) . . . . ?
C464 C463 C466 N46 -29(24) . . . . ?
C462 C463 C466 N46 158(22) . . . . ?
C475 N47 C471 C472 -0.4(16) . . . . ?
Fe4 N47 C471 C472 -177.2(8) . . . . ?
N47 C471 C472 C473 0.6(17) . . . . ?
C471 C472 C473 C474 -1.1(16) . . . . ?
C471 C472 C473 C476 179.2(10) . . . . ?
C472 C473 C474 C475 1.5(17) . . . . ?
C476 C473 C474 C475 -178.9(11) . . . . ?
C471 N47 C475 C474 0.8(17) . . . . ?
Fe4 N47 C475 C474 177.6(9) . . . . ?
C473 C474 C475 N47 -1.4(19) . . . . ?
C472 C473 C476 N48 48(22) . . . . ?
C474 C473 C476 N48 -131(21) . . . . ?
