#------------------------------------------------------------------------------
#$Date: 2023-11-30 09:26:40 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551416.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_1551416
loop_
_publ_author_name
'Christopher S. Wood'
'Tanya K. Ronson'
'Ana M. Belenguer'
'Julian J. Holstein'
'Jonathan R. Nitschke'
_publ_section_title
;
 Two-stage directed self-assembly of a cyclic [3]catenane
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              354
_journal_page_last               358
_journal_paper_doi               10.1038/nchem.2205
_journal_volume                  7
_journal_year                    2015
_chemical_formula_moiety         'C186 H150 Cl6 Fe6 N30, 6(Cl O4), 5(C2 H3 N)'
_chemical_formula_sum            'C196 H165 Cl12 Fe6 N35 O24'
_chemical_formula_weight         4155.13
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.339(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.0443(19)
_cell_length_b                   19.1840(11)
_cell_length_c                   41.840(2)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.895
_cell_measurement_theta_min      4.435
_cell_volume                     24705(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            107897
_diffrn_reflns_theta_full        18.25
_diffrn_reflns_theta_max         18.25
_diffrn_reflns_theta_min         0.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.2879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8552
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2343
_refine_ls_number_reflns         19387
_refine_ls_number_restraints     2212
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1929P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2713
_reflns_number_gt                12695
_reflns_number_total             19387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2205-s3.cif
_cod_data_source_block           csw1252
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1551416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.53183(6) 0.24516(9) 0.16959(4) 0.0780(6) Uani 1 1 d . . .
Fe2 Fe 0.76520(4) -0.11674(8) 0.50098(3) 0.0570(5) Uani 1 1 d . . .
Fe3 Fe 0.61646(5) 0.61698(7) 0.50047(3) 0.0529(5) Uani 1 1 d . . .
Fe4 Fe 0.70324(4) 0.24784(7) 0.53293(3) 0.0498(4) Uani 1 1 d . . .
Fe5 Fe 0.56665(4) 0.49105(7) 0.31964(3) 0.0513(4) Uani 1 1 d . . .
Fe6 Fe 0.64892(4) 0.01021(7) 0.31958(3) 0.0507(4) Uani 1 1 d . . .
Cl7 Cl 0.51097(10) 0.19153(15) 0.21197(7) 0.0745(9) Uani 1 1 d . . .
Cl8 Cl 0.60319(6) 0.29689(10) 0.20752(5) 0.0312(6) Uani 1 1 d . . .
Cl9 Cl 0.78354(8) -0.03721(13) 0.46409(6) 0.0544(7) Uani 1 1 d . . .
Cl10 Cl 0.69458(6) -0.06666(11) 0.49828(5) 0.0388(6) Uani 1 1 d . . .
Cl11 Cl 0.68617(6) 0.56669(10) 0.49995(5) 0.0326(6) Uani 1 1 d . . .
Cl12 Cl 0.56652(7) 0.53456(12) 0.46235(5) 0.0465(7) Uani 1 1 d . . .
N1 N 0.4668(3) 0.2302(6) 0.1270(2) 0.088(3) Uani 1 1 d U . .
N2 N 0.4994(3) 0.3409(5) 0.1655(2) 0.072(3) Uani 1 1 d U . .
N4 N 0.5647(2) 0.5916(4) 0.3286(2) 0.052(2) Uani 1 1 d U . .
N5 N 0.6093(2) 0.6894(4) 0.45964(19) 0.048(2) Uani 1 1 d U . .
N6 N 0.6479(2) 0.7168(4) 0.5260(2) 0.054(2) Uani 1 1 d U . .
N7 N 0.5647(3) 0.6642(4) 0.5191(2) 0.055(2) Uani 1 1 d U . .
N8 N 0.6222(3) 0.5617(4) 0.54760(19) 0.058(2) Uani 1 1 d U . .
N9 N 0.6982(2) 0.3036(4) 0.57072(19) 0.049(2) Uani 1 1 d U . .
N10 N 0.7419(2) 0.1939(4) 0.57202(18) 0.049(2) Uani 1 1 d U . .
N11 N 0.7983(2) -0.0625(4) 0.5490(2) 0.055(2) Uani 1 1 d U . .
N12 N 0.8329(3) -0.1654(4) 0.5240(2) 0.061(2) Uani 1 1 d U . .
N13 N 0.7545(3) -0.2173(5) 0.5248(2) 0.075(3) Uani 1 1 d U . .
N14 N 0.7348(2) -0.1890(4) 0.4589(2) 0.057(2) Uani 1 1 d U . .
N15 N 0.6610(2) -0.0892(4) 0.32731(19) 0.051(2) Uani 1 1 d U . .
N16 N 0.6430(3) -0.0179(5) 0.2731(2) 0.056(2) Uani 1 1 d U . .
N17 N 0.5639(3) 0.1530(5) 0.1614(2) 0.071(2) Uani 1 1 d U . .
N18 N 0.5466(3) 0.2697(6) 0.1230(2) 0.083(3) Uani 1 1 d U . .
N19 N 0.6520(2) 0.1962(4) 0.53350(18) 0.0445(19) Uani 1 1 d U . .
N21 N 0.6071(2) 0.4715(4) 0.36620(19) 0.0429(19) Uani 1 1 d U . .
N22 N 0.6214(2) 0.5075(4) 0.31239(19) 0.0458(19) Uani 1 1 d U . .
N23 N 0.5097(2) 0.4764(4) 0.32572(18) 0.048(2) Uani 1 1 d U . .
N26 N 0.7110(2) 0.0284(5) 0.32731(18) 0.050(2) Uani 1 1 d U . .
N27 N 0.5877(2) -0.0098(4) 0.31122(19) 0.050(2) Uani 1 1 d U . .
N28 N 0.6493(2) 0.0284(4) 0.36614(19) 0.048(2) Uani 1 1 d U . .
N30 N 0.7547(2) 0.3017(4) 0.53349(18) 0.050(2) Uani 1 1 d U . .
C1 C 0.4471(3) 0.1701(4) 0.1077(2) 0.101(4) Uani 1 1 d GU . .
C2 C 0.4215(3) 0.1684(5) 0.0729(2) 0.118(5) Uani 1 1 d GU . .
H2 H 0.4173 0.2097 0.0595 0.141 Uiso 1 1 calc R . .
C3 C 0.4021(4) 0.1064(6) 0.0578(2) 0.154(6) Uani 1 1 d GU . .
H3 H 0.3847 0.1053 0.0340 0.185 Uiso 1 1 calc R . .
C4 C 0.4083(4) 0.0461(5) 0.0774(3) 0.164(7) Uani 1 1 d GDU . .
C5 C 0.4338(4) 0.0477(4) 0.1121(3) 0.146(6) Uani 1 1 d GU . .
H5 H 0.4380 0.0065 0.1255 0.175 Uiso 1 1 calc R . .
C6 C 0.4532(3) 0.1097(5) 0.12723(19) 0.113(4) Uani 1 1 d GU . .
H6 H 0.4707 0.1108 0.1510 0.135 Uiso 1 1 calc R . .
C7 C 0.3839(7) -0.0212(9) 0.0615(6) 0.226(11) Uani 1 1 d DU . .
H7A H 0.3980 -0.0431 0.0471 0.338 Uiso 1 1 calc R . .
H7B H 0.3537 -0.0100 0.0474 0.338 Uiso 1 1 calc R . .
H7C H 0.3844 -0.0534 0.0798 0.338 Uiso 1 1 calc R . .
C8 C 0.4468(4) 0.2867(7) 0.1170(3) 0.095(4) Uani 1 1 d U . .
H8 H 0.4223 0.2878 0.0962 0.114 Uiso 1 1 calc R . .
C9 C 0.4603(4) 0.3499(7) 0.1367(3) 0.076(3) Uani 1 1 d U . .
C10 C 0.4393(4) 0.4123(7) 0.1300(3) 0.088(4) Uani 1 1 d U . .
H10 H 0.4148 0.4184 0.1094 0.106 Uiso 1 1 calc R . .
C11 C 0.4532(4) 0.4672(7) 0.1532(3) 0.085(4) Uani 1 1 d U . .
H11 H 0.4392 0.5113 0.1482 0.102 Uiso 1 1 calc R . .
C12 C 0.4876(3) 0.4565(6) 0.1833(3) 0.068(3) Uani 1 1 d U . .
C13 C 0.5108(3) 0.3946(6) 0.1873(3) 0.062(3) Uani 1 1 d U . .
H13 H 0.5366 0.3902 0.2070 0.075 Uiso 1 1 calc R . .
N3 N 0.53292(19) 0.5219(3) 0.27335(11) 0.058(2) Uani 1 1 d GU . .
C14 C 0.5200(2) 0.4781(3) 0.24494(15) 0.057(3) Uani 1 1 d GU . .
H14 H 0.5243 0.4292 0.2479 0.069 Uiso 1 1 calc R . .
C15 C 0.5007(2) 0.5058(3) 0.21217(12) 0.062(3) Uani 1 1 d GU . .
C16 C 0.4944(2) 0.5773(4) 0.20783(13) 0.072(3) Uani 1 1 d GU . .
H16 H 0.4812 0.5963 0.1854 0.086 Uiso 1 1 calc R . .
C17 C 0.5073(3) 0.6211(3) 0.23624(18) 0.082(3) Uani 1 1 d GU . .
H17 H 0.5030 0.6700 0.2333 0.098 Uiso 1 1 calc R . .
C18 C 0.5266(2) 0.5934(3) 0.26900(14) 0.065(3) Uani 1 1 d GU . .
C19 C 0.5430(3) 0.6310(6) 0.3005(3) 0.064(3) Uani 1 1 d U . .
C20 C 0.5349(4) 0.7022(6) 0.3043(3) 0.073(3) Uani 1 1 d U . .
H20 H 0.5186 0.7288 0.2847 0.088 Uiso 1 1 calc R . .
C21 C 0.5502(3) 0.7335(6) 0.3360(3) 0.067(3) Uani 1 1 d U . .
H21 H 0.5452 0.7817 0.3384 0.081 Uiso 1 1 calc R . .
C22 C 0.5732(3) 0.6932(6) 0.3644(3) 0.055(2) Uani 1 1 d U . .
C23 C 0.5805(3) 0.6234(5) 0.3597(3) 0.049(2) Uani 1 1 d U . .
H23 H 0.5973 0.5966 0.3790 0.059 Uiso 1 1 calc R . .
C24 C 0.5931(3) 0.6730(5) 0.4266(2) 0.049(2) Uani 1 1 d U . .
H24 H 0.5831 0.6266 0.4206 0.059 Uiso 1 1 calc R . .
C25 C 0.5896(3) 0.7193(5) 0.4000(2) 0.050(2) Uani 1 1 d U . .
C26 C 0.6010(3) 0.7881(5) 0.4087(3) 0.055(2) Uani 1 1 d U . .
H26 H 0.5968 0.8228 0.3915 0.066 Uiso 1 1 calc R . .
C27 C 0.6194(3) 0.8052(5) 0.4442(3) 0.059(3) Uani 1 1 d U . .
H27 H 0.6292 0.8514 0.4509 0.071 Uiso 1 1 calc R . .
C28 C 0.6231(3) 0.7554(5) 0.4688(3) 0.046(2) Uani 1 1 d U . .
C29 C 0.6424(3) 0.7679(6) 0.5049(3) 0.055(3) Uani 1 1 d U . .
H29 H 0.6512 0.8136 0.5133 0.066 Uiso 1 1 calc R . .
C30 C 0.6626(2) 0.7267(4) 0.56201(14) 0.064(3) Uani 1 1 d GU . .
C31 C 0.6480(3) 0.7817(4) 0.5766(2) 0.082(3) Uani 1 1 d GU . .
H31 H 0.6294 0.8161 0.5624 0.098 Uiso 1 1 calc R . .
C32 C 0.6606(3) 0.7862(4) 0.6121(2) 0.116(4) Uani 1 1 d GU . .
H32 H 0.6506 0.8238 0.6221 0.139 Uiso 1 1 calc R . .
C33 C 0.6878(3) 0.7358(5) 0.63292(14) 0.120(4) Uani 1 1 d GDU . .
C34 C 0.7024(3) 0.6809(4) 0.61830(19) 0.119(4) Uani 1 1 d GU . .
H34 H 0.7210 0.6464 0.6325 0.142 Uiso 1 1 calc R . .
C35 C 0.6898(3) 0.6763(4) 0.5828(2) 0.082(3) Uani 1 1 d GU . .
H35 H 0.6997 0.6388 0.5728 0.098 Uiso 1 1 calc R . .
C36 C 0.6999(8) 0.7427(10) 0.6719(3) 0.190(9) Uani 1 1 d DU . .
H36A H 0.6974 0.6970 0.6816 0.286 Uiso 1 1 calc R . .
H36B H 0.6802 0.7757 0.6766 0.286 Uiso 1 1 calc R . .
H36C H 0.7298 0.7595 0.6824 0.286 Uiso 1 1 calc R . .
C37 C 0.5398(3) 0.7246(6) 0.5052(3) 0.053(2) Uani 1 1 d U . .
C38 C 0.5315(4) 0.7772(6) 0.5243(3) 0.070(3) Uani 1 1 d U . .
H38 H 0.5420 0.7740 0.5486 0.084 Uiso 1 1 calc R . .
C39 C 0.5079(3) 0.8347(6) 0.5079(3) 0.069(3) Uani 1 1 d U . .
H39 H 0.5025 0.8705 0.5215 0.082 Uiso 1 1 calc R . .
C40 C 0.4919(3) 0.8425(6) 0.4729(3) 0.063(3) Uani 1 1 d U . .
C41 C 0.4996(3) 0.7893(6) 0.4538(3) 0.066(3) Uani 1 1 d U . .
H41 H 0.4891 0.7929 0.4295 0.080 Uiso 1 1 calc R . .
C42 C 0.5224(3) 0.7308(5) 0.4695(3) 0.060(3) Uani 1 1 d U . .
H42 H 0.5264 0.6939 0.4558 0.072 Uiso 1 1 calc R . .
C43 C 0.4680(3) 0.9073(6) 0.4557(3) 0.074(3) Uani 1 1 d U . .
H43A H 0.4702 0.9125 0.4331 0.111 Uiso 1 1 calc R . .
H43B H 0.4809 0.9481 0.4698 0.111 Uiso 1 1 calc R . .
H43C H 0.4374 0.9035 0.4530 0.111 Uiso 1 1 calc R . .
C44 C 0.5679(3) 0.6425(6) 0.5481(3) 0.067(3) Uani 1 1 d U . .
H44 H 0.5519 0.6649 0.5600 0.080 Uiso 1 1 calc R . .
C45 C 0.5961(3) 0.5824(5) 0.5643(2) 0.059(3) Uani 1 1 d U . .
C46 C 0.5967(4) 0.5478(6) 0.5934(3) 0.084(3) Uani 1 1 d U . .
H46 H 0.5793 0.5639 0.6056 0.100 Uiso 1 1 calc R . .
C47 C 0.6232(4) 0.4888(6) 0.6049(3) 0.069(3) Uani 1 1 d U . .
H47 H 0.6238 0.4645 0.6248 0.082 Uiso 1 1 calc R . .
C48 C 0.6487(3) 0.4665(5) 0.5862(2) 0.055(2) Uani 1 1 d U . .
C49 C 0.6477(3) 0.5059(5) 0.5586(2) 0.051(2) Uani 1 1 d U . .
H49 H 0.6662 0.4930 0.5467 0.061 Uiso 1 1 calc R . .
C50 C 0.6766(3) 0.3631(5) 0.5673(2) 0.049(2) Uani 1 1 d U . .
H50 H 0.6619 0.3804 0.5447 0.059 Uiso 1 1 calc R . .
C51 C 0.6742(3) 0.4017(5) 0.5948(2) 0.054(2) Uani 1 1 d U . .
C52 C 0.6975(4) 0.3776(5) 0.6285(3) 0.067(3) Uani 1 1 d U . .
H52 H 0.6977 0.4025 0.6482 0.080 Uiso 1 1 calc R . .
C53 C 0.7199(4) 0.3164(6) 0.6312(3) 0.066(3) Uani 1 1 d U . .
H53 H 0.7350 0.2980 0.6535 0.079 Uiso 1 1 calc R . .
C54 C 0.7215(3) 0.2802(5) 0.6035(2) 0.058(3) Uani 1 1 d U . .
C55 C 0.7453(3) 0.2157(5) 0.6032(2) 0.053(2) Uani 1 1 d U . .
C56 C 0.7695(3) 0.1784(6) 0.6317(3) 0.069(3) Uani 1 1 d U . .
H56 H 0.7730 0.1960 0.6538 0.083 Uiso 1 1 calc R . .
C57 C 0.7887(4) 0.1163(6) 0.6291(3) 0.076(3) Uani 1 1 d U . .
H57 H 0.8045 0.0903 0.6491 0.091 Uiso 1 1 calc R . .
C58 C 0.7847(3) 0.0920(5) 0.5968(2) 0.051(2) Uani 1 1 d U . .
C59 C 0.7628(3) 0.1353(5) 0.5694(2) 0.048(2) Uani 1 1 d U . .
H59 H 0.7626 0.1228 0.5474 0.057 Uiso 1 1 calc R . .
C60 C 0.7823(3) -0.0065(6) 0.5590(2) 0.054(3) Uani 1 1 d U . .
H60 H 0.7548 0.0108 0.5444 0.065 Uiso 1 1 calc R . .
C61 C 0.8039(3) 0.0280(6) 0.5900(2) 0.057(3) Uani 1 1 d U . .
C62 C 0.8411(3) -0.0039(6) 0.6126(3) 0.068(3) Uani 1 1 d U . .
H62 H 0.8554 0.0142 0.6350 0.081 Uiso 1 1 calc R . .
C63 C 0.8568(3) -0.0616(6) 0.6021(3) 0.074(3) Uani 1 1 d U . .
H63 H 0.8823 -0.0836 0.6172 0.088 Uiso 1 1 calc R . .
C64 C 0.8361(3) -0.0885(5) 0.5697(3) 0.054(3) Uani 1 1 d U . .
C65 C 0.8528(3) -0.1454(6) 0.5548(3) 0.063(3) Uani 1 1 d U . .
H65 H 0.8790 -0.1680 0.5683 0.075 Uiso 1 1 calc R . .
C66 C 0.8485(3) -0.2217(6) 0.5096(3) 0.063(3) Uani 1 1 d U . .
C67 C 0.8750(4) -0.2746(7) 0.5296(3) 0.087(4) Uani 1 1 d U . .
H67 H 0.8841 -0.2735 0.5539 0.104 Uiso 1 1 calc R . .
C68 C 0.8873(4) -0.3266(7) 0.5138(3) 0.096(4) Uani 1 1 d U . .
H68 H 0.9056 -0.3621 0.5273 0.115 Uiso 1 1 calc R . .
C69 C 0.8741(4) -0.3307(7) 0.4775(3) 0.093(4) Uani 1 1 d DU . .
C70 C 0.8500(3) -0.2791(7) 0.4592(3) 0.078(3) Uani 1 1 d U . .
H70 H 0.8419 -0.2791 0.4349 0.094 Uiso 1 1 calc R . .
C71 C 0.8363(3) -0.2244(6) 0.4754(3) 0.068(3) Uani 1 1 d U . .
H71 H 0.8180 -0.1888 0.4618 0.082 Uiso 1 1 calc R . .
C72 C 0.8908(5) -0.3914(7) 0.4615(3) 0.120(5) Uani 1 1 d DU . .
H72A H 0.8699 -0.4006 0.4383 0.179 Uiso 1 1 calc R . .
H72B H 0.8940 -0.4332 0.4757 0.179 Uiso 1 1 calc R . .
H72C H 0.9190 -0.3789 0.4604 0.179 Uiso 1 1 calc R . .
C73 C 0.7699(3) -0.2294(5) 0.56104(16) 0.094(4) Uani 1 1 d GU . .
C74 C 0.7587(3) -0.1838(4) 0.5823(2) 0.097(4) Uani 1 1 d GU . .
H74 H 0.7398 -0.1457 0.5726 0.117 Uiso 1 1 calc R . .
C75 C 0.7752(3) -0.1938(4) 0.6176(2) 0.143(4) Uani 1 1 d GDU . .
H75 H 0.7675 -0.1626 0.6321 0.172 Uiso 1 1 calc R . .
C76 C 0.8028(3) -0.2495(5) 0.63169(16) 0.146(4) Uani 1 1 d GDU . .
C77 C 0.8140(3) -0.2952(4) 0.6105(2) 0.147(4) Uani 1 1 d GDU . .
H77 H 0.8329 -0.3332 0.6201 0.176 Uiso 1 1 calc R . .
C78 C 0.7975(3) -0.2851(5) 0.5751(2) 0.116(4) Uani 1 1 d GU . .
H78 H 0.8052 -0.3163 0.5606 0.139 Uiso 1 1 calc R . .
C79 C 0.8189(6) -0.2631(8) 0.6707(3) 0.199(7) Uani 1 1 d DU . .
H79A H 0.8090 -0.3091 0.6749 0.299 Uiso 1 1 calc R . .
H79B H 0.8073 -0.2272 0.6816 0.299 Uiso 1 1 calc R . .
H79C H 0.8507 -0.2616 0.6802 0.299 Uiso 1 1 calc R . .
C80 C 0.7397(3) -0.2696(6) 0.5032(3) 0.068(3) Uani 1 1 d U . .
H80 H 0.7368 -0.3151 0.5110 0.081 Uiso 1 1 calc R . .
C81 C 0.7281(3) -0.2548(6) 0.4675(3) 0.062(3) Uani 1 1 d U . .
C82 C 0.7089(3) -0.3048(6) 0.4416(3) 0.066(3) Uani 1 1 d U . .
H82 H 0.7044 -0.3512 0.4476 0.080 Uiso 1 1 calc R . .
C83 C 0.6967(3) -0.2862(6) 0.4077(3) 0.059(3) Uani 1 1 d U . .
H83 H 0.6848 -0.3200 0.3901 0.071 Uiso 1 1 calc R . .
C84 C 0.7020(3) -0.2173(5) 0.3992(2) 0.050(2) Uani 1 1 d U . .
C85 C 0.7222(3) -0.1702(6) 0.4264(2) 0.053(3) Uani 1 1 d U . .
H85 H 0.7269 -0.1235 0.4211 0.064 Uiso 1 1 calc R . .
C86 C 0.6716(3) -0.1229(5) 0.3575(2) 0.052(2) Uani 1 1 d U . .
H86 H 0.6681 -0.0986 0.3760 0.062 Uiso 1 1 calc R . .
C87 C 0.6875(3) -0.1910(5) 0.3634(2) 0.056(3) Uani 1 1 d U . .
C88 C 0.6906(3) -0.2294(5) 0.3361(3) 0.055(3) Uani 1 1 d U . .
H88 H 0.7009 -0.2760 0.3389 0.067 Uiso 1 1 calc R . .
C89 C 0.6776(3) -0.1956(6) 0.3040(3) 0.067(3) Uani 1 1 d U . .
H89 H 0.6780 -0.2204 0.2845 0.080 Uiso 1 1 calc R . .
C90 C 0.6643(3) -0.1260(6) 0.3007(3) 0.056(3) Uani 1 1 d U . .
C91 C 0.6521(3) -0.0855(6) 0.2689(2) 0.056(2) Uani 1 1 d U . .
C92 C 0.6483(4) -0.1121(6) 0.2364(3) 0.072(3) Uani 1 1 d U . .
H92 H 0.6546 -0.1596 0.2337 0.086 Uiso 1 1 calc R . .
C93 C 0.6351(3) -0.0673(6) 0.2088(3) 0.065(3) Uani 1 1 d U . .
H93 H 0.6336 -0.0839 0.1870 0.078 Uiso 1 1 calc R . .
C94 C 0.6242(3) -0.0006(6) 0.2119(3) 0.063(3) Uani 1 1 d U . .
C95 C 0.6292(3) 0.0244(6) 0.2450(2) 0.060(3) Uani 1 1 d U . .
H95 H 0.6229 0.0718 0.2476 0.072 Uiso 1 1 calc R . .
C96 C 0.5778(4) 0.1031(6) 0.1838(3) 0.065(3) Uani 1 1 d U . .
H96 H 0.5665 0.1015 0.2017 0.078 Uiso 1 1 calc R . .
C97 C 0.6079(4) 0.0515(6) 0.1839(2) 0.063(3) Uani 1 1 d U . .
C98 C 0.6225(4) 0.0526(7) 0.1561(3) 0.075(3) Uani 1 1 d U . .
H98 H 0.6415 0.0177 0.1536 0.090 Uiso 1 1 calc R . .
C99 C 0.6077(4) 0.1073(7) 0.1323(3) 0.081(3) Uani 1 1 d U . .
H99 H 0.6175 0.1100 0.1136 0.098 Uiso 1 1 calc R . .
C100 C 0.5802(4) 0.1559(6) 0.1355(3) 0.070(3) Uani 1 1 d U . .
C101 C 0.5678(4) 0.2203(7) 0.1147(3) 0.080(3) Uani 1 1 d U . .
H101 H 0.5754 0.2255 0.0950 0.096 Uiso 1 1 calc R . .
C102 C 0.5336(3) 0.3298(4) 0.1027(2) 0.094(4) Uani 1 1 d GU . .
C103 C 0.5481(3) 0.3931(5) 0.11914(19) 0.115(4) Uani 1 1 d GU . .
H103 H 0.5663 0.3938 0.1427 0.138 Uiso 1 1 calc R . .
C104 C 0.5359(3) 0.4552(4) 0.1011(3) 0.131(5) Uani 1 1 d GDU . .
H104 H 0.5458 0.4984 0.1123 0.157 Uiso 1 1 calc R . .
C105 C 0.5093(3) 0.4541(5) 0.0666(3) 0.162(6) Uani 1 1 d GDU . .
C106 C 0.4948(3) 0.3909(6) 0.0502(2) 0.164(6) Uani 1 1 d GDU . .
H106 H 0.4766 0.3901 0.0266 0.196 Uiso 1 1 calc R . .
C107 C 0.5069(3) 0.3287(5) 0.0683(2) 0.128(5) Uani 1 1 d GU . .
H107 H 0.4970 0.2855 0.0570 0.154 Uiso 1 1 calc R . .
C108 C 0.4943(9) 0.5234(8) 0.0468(5) 0.300(16) Uani 1 1 d DU . .
H10A H 0.4649 0.5347 0.0458 0.450 Uiso 1 1 calc R . .
H10B H 0.4942 0.5184 0.0235 0.450 Uiso 1 1 calc R . .
H10C H 0.5143 0.5608 0.0587 0.450 Uiso 1 1 calc R . .
C109 C 0.6526(3) 0.1439(6) 0.5594(2) 0.057(3) Uani 1 1 d U . .
C110 C 0.6683(3) 0.0783(6) 0.5601(3) 0.062(3) Uani 1 1 d U . .
H110 H 0.6780 0.0635 0.5424 0.074 Uiso 1 1 calc R . .
C111 C 0.6703(4) 0.0338(6) 0.5858(3) 0.085(3) Uani 1 1 d U . .
H111 H 0.6809 -0.0122 0.5855 0.102 Uiso 1 1 calc R . .
C112 C 0.6572(4) 0.0539(8) 0.6126(3) 0.097(4) Uani 1 1 d DU . .
C113 C 0.6406(4) 0.1206(7) 0.6112(3) 0.089(3) Uani 1 1 d U . .
H113 H 0.6308 0.1353 0.6288 0.106 Uiso 1 1 calc R . .
C114 C 0.6378(3) 0.1659(6) 0.5856(2) 0.069(3) Uani 1 1 d U . .
H114 H 0.6262 0.2113 0.5852 0.083 Uiso 1 1 calc R . .
C115 C 0.6588(5) 0.0050(8) 0.6420(4) 0.140(6) Uani 1 1 d DU . .
H11A H 0.6804 0.0222 0.6635 0.210 Uiso 1 1 calc R . .
H11B H 0.6669 -0.0419 0.6372 0.210 Uiso 1 1 calc R . .
H11C H 0.6302 0.0036 0.6440 0.210 Uiso 1 1 calc R . .
C116 C 0.6142(4) 0.2205(5) 0.5149(2) 0.051(2) Uani 1 1 d U . .
H116 H 0.5879 0.2023 0.5157 0.061 Uiso 1 1 calc R . .
N20 N 0.65695(15) 0.2965(3) 0.49564(12) 0.049(2) Uani 1 1 d GU . .
C117 C 0.61547(18) 0.2768(3) 0.49325(13) 0.050(2) Uani 1 1 d GU . .
C118 C 0.57927(14) 0.3078(3) 0.46898(15) 0.050(2) Uani 1 1 d GU . .
H118 H 0.5509 0.2944 0.4673 0.059 Uiso 1 1 calc R . .
C119 C 0.58456(16) 0.3586(3) 0.44711(14) 0.052(2) Uani 1 1 d GU . .
H119 H 0.5598 0.3798 0.4305 0.062 Uiso 1 1 calc R . .
C120 C 0.6260(2) 0.3783(3) 0.44950(14) 0.052(2) Uani 1 1 d GU . .
C121 C 0.66224(15) 0.3473(3) 0.47377(14) 0.048(2) Uani 1 1 d GU . .
H121 H 0.6906 0.3608 0.4754 0.057 Uiso 1 1 calc R . .
C122 C 0.6014(3) 0.4354(5) 0.3913(2) 0.044(2) Uani 1 1 d U . .
H122 H 0.5737 0.4150 0.3871 0.052 Uiso 1 1 calc R . .
C123 C 0.6334(3) 0.4257(5) 0.4234(2) 0.049(2) Uani 1 1 d U . .
C124 C 0.6737(3) 0.4564(5) 0.4299(2) 0.047(2) Uani 1 1 d U . .
H124 H 0.6957 0.4550 0.4521 0.057 Uiso 1 1 calc R . .
C125 C 0.6808(3) 0.4887(5) 0.4034(2) 0.048(2) Uani 1 1 d U . .
H125 H 0.7085 0.5084 0.4069 0.058 Uiso 1 1 calc R . .
C126 C 0.6484(3) 0.4932(5) 0.3715(2) 0.044(2) Uani 1 1 d U . .
C127 C 0.6550(3) 0.5154(5) 0.3409(2) 0.045(2) Uani 1 1 d U . .
H127 H 0.6817 0.5345 0.3413 0.054 Uiso 1 1 calc R . .
C128 C 0.6278(3) 0.5244(5) 0.2807(2) 0.051(2) Uani 1 1 d U . .
C129 C 0.6183(3) 0.4711(6) 0.2555(2) 0.062(3) Uani 1 1 d U . .
H129 H 0.6081 0.4267 0.2593 0.074 Uiso 1 1 calc R . .
C130 C 0.6245(3) 0.4856(6) 0.2250(3) 0.063(3) Uani 1 1 d U . .
H130 H 0.6191 0.4502 0.2081 0.075 Uiso 1 1 calc R . .
C131 C 0.6384(4) 0.5512(6) 0.2186(2) 0.070(3) Uani 1 1 d DU . .
C132 C 0.6476(4) 0.6014(6) 0.2443(3) 0.075(3) Uani 1 1 d U . .
H132 H 0.6575 0.6461 0.2406 0.090 Uiso 1 1 calc R . .
C133 C 0.6426(3) 0.5879(6) 0.2756(2) 0.058(3) Uani 1 1 d U . .
H133 H 0.6495 0.6226 0.2930 0.070 Uiso 1 1 calc R . .
C134 C 0.6441(5) 0.5676(6) 0.1852(3) 0.093(4) Uani 1 1 d DU . .
H13A H 0.6169 0.5863 0.1688 0.140 Uiso 1 1 calc R . .
H13B H 0.6519 0.5249 0.1759 0.140 Uiso 1 1 calc R . .
H13C H 0.6673 0.6021 0.1892 0.140 Uiso 1 1 calc R . .
C135 C 0.4850(3) 0.5274(5) 0.3349(2) 0.048(2) Uani 1 1 d U . .
C136 C 0.4969(3) 0.5504(5) 0.3684(2) 0.056(3) Uani 1 1 d U . .
H136 H 0.5217 0.5314 0.3858 0.067 Uiso 1 1 calc R . .
C137 C 0.4723(3) 0.6014(5) 0.3764(2) 0.059(3) Uani 1 1 d U . .
H137 H 0.4812 0.6179 0.3993 0.070 Uiso 1 1 calc R . .
C138 C 0.4354(3) 0.6290(6) 0.3520(3) 0.066(3) Uani 1 1 d U . .
C139 C 0.4241(4) 0.6056(6) 0.3187(3) 0.074(3) Uani 1 1 d U . .
H139 H 0.3993 0.6248 0.3012 0.089 Uiso 1 1 calc R . .
C140 C 0.4481(3) 0.5547(6) 0.3101(3) 0.068(3) Uani 1 1 d U . .
H140 H 0.4393 0.5385 0.2871 0.081 Uiso 1 1 calc R . .
C141 C 0.4103(4) 0.6865(6) 0.3610(3) 0.085(3) Uani 1 1 d U . .
H14A H 0.4070 0.6755 0.3828 0.128 Uiso 1 1 calc R . .
H14B H 0.3815 0.6906 0.3429 0.128 Uiso 1 1 calc R . .
H14C H 0.4260 0.7306 0.3632 0.128 Uiso 1 1 calc R . .
C142 C 0.4918(3) 0.4183(6) 0.3128(2) 0.056(3) Uani 1 1 d U . .
H142 H 0.4621 0.4096 0.3092 0.067 Uiso 1 1 calc R . .
N24 N 0.55930(19) 0.3903(2) 0.31025(13) 0.053(2) Uani 1 1 d GU . .
C143 C 0.51719(17) 0.3676(3) 0.30415(15) 0.054(2) Uani 1 1 d GU . .
C144 C 0.50590(16) 0.2986(3) 0.29518(16) 0.057(3) Uani 1 1 d GU . .
H144 H 0.4771 0.2831 0.2910 0.068 Uiso 1 1 calc R . .
C145 C 0.5367(2) 0.2522(3) 0.29231(15) 0.056(2) Uani 1 1 d GU . .
H145 H 0.5290 0.2050 0.2862 0.067 Uiso 1 1 calc R . .
C146 C 0.57883(19) 0.2749(3) 0.29841(15) 0.051(2) Uani 1 1 d GU . .
C147 C 0.59012(15) 0.3439(3) 0.30738(14) 0.051(2) Uani 1 1 d GU . .
H147 H 0.6189 0.3594 0.3115 0.062 Uiso 1 1 calc R . .
N25 N 0.6460(2) 0.1119(2) 0.31035(13) 0.051(2) Uani 1 1 d GU . .
C148 C 0.61144(16) 0.1566(3) 0.30660(14) 0.054(2) Uani 1 1 d GU . .
H148 H 0.5863 0.1398 0.3100 0.065 Uiso 1 1 calc R . .
C149 C 0.61370(18) 0.2260(3) 0.29783(16) 0.053(2) Uani 1 1 d GU . .
C150 C 0.6505(2) 0.2507(2) 0.29282(16) 0.059(3) Uani 1 1 d GU . .
H150 H 0.6520 0.2981 0.2868 0.071 Uiso 1 1 calc R . .
C151 C 0.68503(18) 0.2060(3) 0.29657(16) 0.057(3) Uani 1 1 d GU . .
H151 H 0.7102 0.2229 0.2931 0.069 Uiso 1 1 calc R . .
C152 C 0.68277(17) 0.1366(3) 0.30534(15) 0.057(2) Uani 1 1 d GU . .
C153 C 0.7176(3) 0.0902(6) 0.3155(2) 0.055(3) Uani 1 1 d U . .
H153 H 0.7448 0.1021 0.3141 0.066 Uiso 1 1 calc R . .
C154 C 0.7453(3) -0.0224(5) 0.3370(3) 0.052(2) Uani 1 1 d U . .
C155 C 0.7630(4) -0.0474(6) 0.3130(3) 0.067(3) Uani 1 1 d U . .
H155 H 0.7529 -0.0283 0.2905 0.081 Uiso 1 1 calc R . .
C156 C 0.7938(4) -0.0978(6) 0.3211(3) 0.076(3) Uani 1 1 d U . .
H156 H 0.8046 -0.1150 0.3044 0.092 Uiso 1 1 calc R . .
C157 C 0.8097(3) -0.1242(6) 0.3550(3) 0.068(3) Uani 1 1 d U . .
C158 C 0.7926(3) -0.0974(6) 0.3783(3) 0.064(3) Uani 1 1 d U . .
H158 H 0.8031 -0.1144 0.4012 0.077 Uiso 1 1 calc R . .
C159 C 0.7616(3) -0.0484(5) 0.3694(2) 0.053(2) Uani 1 1 d U . .
H159 H 0.7508 -0.0315 0.3861 0.063 Uiso 1 1 calc R . .
C160 C 0.8461(4) -0.1825(6) 0.3663(3) 0.088(4) Uani 1 1 d U . .
H16A H 0.8669 -0.1722 0.3893 0.132 Uiso 1 1 calc R . .
H16B H 0.8613 -0.1835 0.3501 0.132 Uiso 1 1 calc R . .
H16C H 0.8326 -0.2280 0.3663 0.132 Uiso 1 1 calc R . .
C161 C 0.5540(3) -0.0287(6) 0.2788(2) 0.055(3) Uani 1 1 d U . .
C162 C 0.5348(4) 0.0200(6) 0.2546(3) 0.070(3) Uani 1 1 d U . .
H162 H 0.5451 0.0667 0.2584 0.084 Uiso 1 1 calc R . .
C163 C 0.5011(4) 0.0044(7) 0.2247(3) 0.086(4) Uani 1 1 d U . .
H163 H 0.4884 0.0396 0.2081 0.103 Uiso 1 1 calc R . .
C164 C 0.4852(4) -0.0653(7) 0.2190(3) 0.100(4) Uani 1 1 d U . .
C165 C 0.5078(4) -0.1145(6) 0.2426(3) 0.092(4) Uani 1 1 d U . .
H165 H 0.5000 -0.1622 0.2381 0.110 Uiso 1 1 calc R . .
C166 C 0.5409(4) -0.0973(6) 0.2722(3) 0.068(3) Uani 1 1 d U . .
H166 H 0.5550 -0.1326 0.2884 0.081 Uiso 1 1 calc R . .
C167 C 0.4476(5) -0.0856(8) 0.1867(4) 0.142(6) Uani 1 1 d U . .
H16D H 0.4434 -0.1363 0.1863 0.213 Uiso 1 1 calc R . .
H16E H 0.4539 -0.0715 0.1665 0.213 Uiso 1 1 calc R . .
H16F H 0.4210 -0.0623 0.1863 0.213 Uiso 1 1 calc R . .
C168 C 0.5785(3) -0.0174(5) 0.3386(2) 0.045(2) Uani 1 1 d U . .
H168 H 0.5513 -0.0343 0.3381 0.054 Uiso 1 1 calc R . .
C169 C 0.6141(3) 0.0025(5) 0.3703(2) 0.046(2) Uani 1 1 d U . .
C170 C 0.6078(3) 0.0054(5) 0.4019(2) 0.051(2) Uani 1 1 d U . .
H170 H 0.5825 -0.0130 0.4045 0.061 Uiso 1 1 calc R . .
C171 C 0.6408(3) 0.0366(5) 0.4292(2) 0.046(2) Uani 1 1 d U . .
H171 H 0.6393 0.0352 0.4515 0.055 Uiso 1 1 calc R . .
C172 C 0.6763(3) 0.0703(5) 0.4247(2) 0.048(2) Uani 1 1 d U . .
C173 C 0.6795(3) 0.0616(5) 0.3924(2) 0.047(2) Uani 1 1 d U . .
H173 H 0.7043 0.0800 0.3889 0.057 Uiso 1 1 calc R . .
N29 N 0.71663(17) 0.1961(3) 0.49671(12) 0.0443(19) Uani 1 1 d GU . .
C174 C 0.69142(14) 0.1456(3) 0.47451(14) 0.051(2) Uani 1 1 d GU . .
H174 H 0.6640 0.1331 0.4753 0.061 Uiso 1 1 calc R . .
C175 C 0.70633(18) 0.1135(3) 0.45112(13) 0.042(2) Uani 1 1 d GU . .
C176 C 0.74644(18) 0.1318(3) 0.44992(13) 0.053(2) Uani 1 1 d GU . .
H176 H 0.7566 0.1099 0.4339 0.063 Uiso 1 1 calc R . .
C177 C 0.77166(15) 0.1823(3) 0.47212(15) 0.050(2) Uani 1 1 d GU . .
H177 H 0.7991 0.1949 0.4713 0.060 Uiso 1 1 calc R . .
C178 C 0.75675(17) 0.2145(3) 0.49552(13) 0.046(2) Uani 1 1 d GU . .
C179 C 0.7769(3) 0.2723(5) 0.5164(2) 0.053(3) Uani 1 1 d U . .
H179 H 0.8046 0.2889 0.5180 0.064 Uiso 1 1 calc R . .
C180 C 0.7745(2) 0.3564(3) 0.55618(15) 0.055(3) Uani 1 1 d GU . .
C181 C 0.8110(2) 0.3425(4) 0.58516(19) 0.092(4) Uani 1 1 d GU . .
H181 H 0.8236 0.2972 0.5886 0.111 Uiso 1 1 calc R . .
C182 C 0.8292(3) 0.3947(5) 0.60910(18) 0.129(6) Uani 1 1 d GU . .
H182 H 0.8542 0.3852 0.6289 0.154 Uiso 1 1 calc R . .
C183 C 0.8109(3) 0.4610(4) 0.6041(2) 0.132(6) Uani 1 1 d GU . .
C184 C 0.7744(3) 0.4749(3) 0.5751(2) 0.093(4) Uani 1 1 d GU . .
H184 H 0.7619 0.5202 0.5716 0.112 Uiso 1 1 calc R . .
C185 C 0.7562(2) 0.4226(4) 0.55115(16) 0.065(3) Uani 1 1 d GU . .
H185 H 0.7313 0.4322 0.5313 0.077 Uiso 1 1 calc R . .
C186 C 0.8314(7) 0.5160(10) 0.6326(5) 0.211(11) Uani 1 1 d U . .
H18A H 0.8474 0.5505 0.6246 0.316 Uiso 1 1 calc R . .
H18B H 0.8513 0.4928 0.6532 0.316 Uiso 1 1 calc R . .
H18C H 0.8083 0.5394 0.6381 0.316 Uiso 1 1 calc R . .
Cl1 Cl 0.22760(10) 0.39697(17) 0.62821(8) 0.0711(9) Uani 1 1 d . . .
O1 O 0.2029(4) 0.4550(6) 0.6316(3) 0.157(4) Uani 1 1 d . . .
O2 O 0.2019(3) 0.3353(5) 0.6226(2) 0.122(4) Uani 1 1 d . . .
O3 O 0.2414(3) 0.4098(5) 0.6008(3) 0.129(3) Uani 1 1 d . . .
O4 O 0.2630(3) 0.3919(4) 0.6592(3) 0.122(4) Uani 1 1 d . . .
Cl2 Cl 0.48601(14) 0.8846(2) 0.36220(11) 0.0986(11) Uani 1 1 d . . .
O5 O 0.4852(4) 0.8109(6) 0.3694(3) 0.166(5) Uani 1 1 d . . .
O6 O 0.4449(4) 0.9113(8) 0.3567(3) 0.182(5) Uani 1 1 d . . .
O7 O 0.4951(3) 0.8864(5) 0.3308(3) 0.118(3) Uani 1 1 d . . .
O8 O 0.5182(3) 0.9137(6) 0.3898(3) 0.126(3) Uani 1 1 d . . .
Cl3 Cl 0.3925(2) 0.4206(3) 0.22105(13) 0.187(2) Uani 1 1 d D . .
O9 O 0.3563(6) 0.3682(11) 0.2100(6) 0.194(8) Uiso 0.555(12) 1 d PDU A 1
O10 O 0.4347(6) 0.3848(11) 0.2381(6) 0.197(8) Uiso 0.555(12) 1 d PDU A 1
O11 O 0.3843(8) 0.4727(12) 0.2447(6) 0.229(8) Uiso 0.555(12) 1 d PDU A 1
O12 O 0.3924(7) 0.4587(13) 0.1899(5) 0.209(7) Uiso 0.555(12) 1 d PDU A 1
O9' O 0.3444(5) 0.4187(17) 0.2142(7) 0.203(9) Uiso 0.445(12) 1 d PDU A 2
O10' O 0.4141(9) 0.3748(12) 0.2508(5) 0.199(9) Uiso 0.445(12) 1 d PDU A 2
O11' O 0.4085(9) 0.4937(9) 0.2272(8) 0.218(8) Uiso 0.445(12) 1 d PDU A 2
O12' O 0.3967(9) 0.3936(16) 0.1887(5) 0.211(8) Uiso 0.445(12) 1 d PDU A 2
Cl4 Cl 0.80247(18) 0.2671(2) 0.30419(15) 0.158(2) Uani 1 1 d D . .
O13 O 0.8077(10) 0.3265(11) 0.3289(6) 0.197(9) Uiso 0.410(13) 1 d PDU B 1
O14 O 0.7714(8) 0.2879(14) 0.2694(5) 0.173(8) Uiso 0.410(13) 1 d PDU B 1
O15 O 0.7840(8) 0.2036(9) 0.3150(7) 0.139(6) Uiso 0.410(13) 1 d PDU B 1
O16 O 0.8471(5) 0.2485(12) 0.3047(7) 0.140(7) Uiso 0.410(13) 1 d PDU B 1
O13' O 0.8327(7) 0.3210(9) 0.3260(5) 0.199(8) Uiso 0.590(13) 1 d PDU B 2
O14' O 0.7594(5) 0.3020(10) 0.2852(5) 0.166(7) Uiso 0.590(13) 1 d PDU B 2
O15' O 0.7980(6) 0.2102(8) 0.3273(4) 0.139(6) Uiso 0.590(13) 1 d PDU B 2
O16' O 0.8171(6) 0.2394(9) 0.2765(4) 0.144(6) Uiso 0.590(13) 1 d PDU B 2
Cl5 Cl 0.47150(15) 0.3127(3) 0.37625(10) 0.145(2) Uani 1 1 d D . .
O17 O 0.5102(4) 0.3067(11) 0.3686(4) 0.152(5) Uiso 0.570(10) 1 d PDU C 1
O18 O 0.4348(5) 0.3225(10) 0.3467(4) 0.168(5) Uiso 0.570(10) 1 d PDU C 1
O19 O 0.4679(5) 0.2591(7) 0.3971(4) 0.109(5) Uiso 0.570(10) 1 d PDU C 1
O20 O 0.4788(6) 0.3776(7) 0.3946(4) 0.162(6) Uiso 0.570(10) 1 d PDU C 1
O17' O 0.4658(7) 0.2602(9) 0.3498(4) 0.149(5) Uiso 0.430(10) 1 d PDU C 2
O18' O 0.4306(5) 0.3432(12) 0.3669(7) 0.180(7) Uiso 0.430(10) 1 d PDU C 2
O19' O 0.4865(6) 0.2760(10) 0.4074(4) 0.102(5) Uiso 0.430(10) 1 d PDU C 2
O20' O 0.5035(6) 0.3579(12) 0.3736(6) 0.168(6) Uiso 0.430(10) 1 d PDU C 2
Cl6 Cl 0.4503(3) 0.7229(4) 0.13755(19) 0.155(4) Uani 0.561(7) 1 d PDU D 1
O21 O 0.4550(9) 0.6523(9) 0.1295(7) 0.206(5) Uiso 0.561(7) 1 d PDU D 1
O22 O 0.4710(7) 0.7356(12) 0.1737(4) 0.206(5) Uiso 0.561(7) 1 d PD D 1
O23 O 0.4054(6) 0.7400(12) 0.1277(6) 0.206(5) Uiso 0.561(7) 1 d PD D 1
O24 O 0.4688(7) 0.7688(12) 0.1192(5) 0.206(5) Uiso 0.561(7) 1 d PD D 1
Cl6' Cl 0.4727(3) 0.6337(5) 0.1098(3) 0.175(7) Uani 0.439(7) 1 d PDU D 2
O23' O 0.4502(9) 0.5792(12) 0.0868(6) 0.213(5) Uiso 0.439(7) 1 d PD D 2
O24' O 0.4765(9) 0.6928(12) 0.0901(7) 0.213(5) Uiso 0.439(7) 1 d PD D 2
O22' O 0.5140(7) 0.6102(14) 0.1323(7) 0.213(5) Uiso 0.439(7) 1 d PD D 2
O21' O 0.4467(10) 0.6557(18) 0.1292(8) 0.213(5) Uiso 0.439(7) 1 d PDU D 2
N1S N 0.1476(5) 0.8424(11) 0.4450(4) 0.141(6) Uani 1 1 d U . .
C1S C 0.1395(6) 0.8884(13) 0.4609(4) 0.122(6) Uani 1 1 d U . .
C2S C 0.1263(8) 0.9461(12) 0.4782(5) 0.200(10) Uani 1 1 d U . .
H2S1 H 0.1035 0.9735 0.4611 0.301 Uiso 1 1 calc R . .
H2S2 H 0.1515 0.9760 0.4897 0.301 Uiso 1 1 calc R . .
H2S3 H 0.1152 0.9272 0.4951 0.301 Uiso 1 1 calc R . .
N2S N 0.4200(3) 0.6708(6) 0.4484(3) 0.076(3) Uani 1 1 d U . .
C4S C 0.4409(4) 0.6256(7) 0.4618(3) 0.070(3) Uani 1 1 d U . .
C3S C 0.4671(4) 0.5675(7) 0.4794(4) 0.110(5) Uani 1 1 d U . .
H3S1 H 0.4816 0.5468 0.4650 0.165 Uiso 1 1 calc R . .
H3S2 H 0.4485 0.5324 0.4843 0.165 Uiso 1 1 calc R . .
H3S3 H 0.4890 0.5836 0.5010 0.165 Uiso 1 1 calc R . .
N3S N 0.7216(4) 0.0842(7) 0.2440(3) 0.090(3) Uani 1 1 d U . .
C5S C 0.7159(4) 0.1341(8) 0.2287(3) 0.080(4) Uani 1 1 d U . .
C6S C 0.7063(5) 0.1981(7) 0.2081(3) 0.105(4) Uani 1 1 d U . .
H6S1 H 0.7017 0.1867 0.1842 0.158 Uiso 1 1 calc R . .
H6S2 H 0.7308 0.2304 0.2171 0.158 Uiso 1 1 calc R . .
H6S3 H 0.6801 0.2198 0.2093 0.158 Uiso 1 1 calc R . .
C8S C 0.7415(5) 0.4583(8) 0.2904(4) 0.119(5) Uani 1 1 d U . .
H8S1 H 0.7454 0.4271 0.2732 0.179 Uiso 1 1 calc R . .
H8S2 H 0.7698 0.4766 0.3053 0.179 Uiso 1 1 calc R . .
H8S3 H 0.7225 0.4971 0.2789 0.179 Uiso 1 1 calc R . .
N4S N 0.7047(4) 0.3896(7) 0.3303(4) 0.131(5) Uani 1 1 d U . .
C7S C 0.7208(5) 0.4179(9) 0.3122(5) 0.118(5) Uani 1 1 d U . .
N5S N 0.5718(6) 0.1891(10) 0.3955(5) 0.118(7) Uiso 0.606(15) 1 d PU E 1
C9S C 0.6084(7) 0.2228(11) 0.3928(5) 0.089(7) Uiso 0.606(15) 1 d PU E 1
C10S C 0.6473(6) 0.2489(10) 0.3933(5) 0.152(6) Uiso 0.606(15) 1 d PU E 1
H10D H 0.6606 0.2749 0.4141 0.228 Uiso 0.606(15) 1 d PR E 1
H10E H 0.6431 0.2788 0.3739 0.228 Uiso 0.606(15) 1 d PR E 1
H10F H 0.6658 0.2107 0.3927 0.228 Uiso 0.606(15) 1 d PR E 1
N5S' N 0.7401(11) 0.2886(19) 0.3964(9) 0.145(8) Uiso 0.394(15) 1 d PU E 2
C9S' C 0.6925(15) 0.269(2) 0.3919(12) 0.146(7) Uiso 0.394(15) 1 d PU E 2
C10' C 0.6473(6) 0.2489(10) 0.3933(5) 0.152(6) Uiso 0.394(15) 1 d PU E 2
H10G H 0.6478 0.2005 0.3951 0.228 Uiso 0.394(15) 1 d PR E 2
H10H H 0.6288 0.2699 0.3756 0.228 Uiso 0.394(15) 1 d PR E 2
H10I H 0.6507 0.2697 0.4158 0.228 Uiso 0.394(15) 1 d PR E 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
N2 Fe1 N17 166.2(3) . .
N2 Fe1 N18 90.7(4) . .
N17 Fe1 N18 76.0(4) . .
N2 Fe1 N1 74.7(4) . .
N17 Fe1 N1 98.8(4) . .
N18 Fe1 N1 77.5(4) . .
N2 Fe1 Cl7 99.4(3) . .
N17 Fe1 Cl7 93.2(3) . .
N18 Fe1 Cl7 165.4(3) . .
N1 Fe1 Cl7 94.8(3) . .
N2 Fe1 Cl8 92.3(2) . .
N17 Fe1 Cl8 91.2(2) . .
N18 Fe1 Cl8 90.9(3) . .
N1 Fe1 Cl8 162.2(3) . .
Cl7 Fe1 Cl8 99.25(9) . .
N11 Fe2 N14 169.0(3) . .
N11 Fe2 N13 96.3(3) . .
N14 Fe2 N13 73.3(3) . .
N11 Fe2 N12 73.7(3) . .
N14 Fe2 N12 100.0(3) . .
N13 Fe2 N12 75.7(3) . .
N11 Fe2 Cl9 97.5(2) . .
N14 Fe2 Cl9 92.0(2) . .
N13 Fe2 Cl9 160.7(3) . .
N12 Fe2 Cl9 95.3(2) . .
N11 Fe2 Cl10 90.3(2) . .
N14 Fe2 Cl10 93.4(2) . .
N13 Fe2 Cl10 93.1(3) . .
N12 Fe2 Cl10 159.1(2) . .
Cl9 Fe2 Cl10 100.22(9) . .
N5 Fe3 N8 168.5(3) . .
N5 Fe3 N6 74.1(3) . .
N8 Fe3 N6 96.3(3) . .
N5 Fe3 N7 97.7(3) . .
N8 Fe3 N7 73.6(3) . .
N6 Fe3 N7 77.1(3) . .
N5 Fe3 Cl12 92.7(2) . .
N8 Fe3 Cl12 95.3(2) . .
N6 Fe3 Cl12 162.6(2) . .
N7 Fe3 Cl12 93.9(2) . .
N5 Fe3 Cl11 94.5(2) . .
N8 Fe3 Cl11 92.5(2) . .
N6 Fe3 Cl11 93.7(2) . .
N7 Fe3 Cl11 162.1(2) . .
Cl12 Fe3 Cl11 98.71(9) . .
N10 Fe4 N9 80.7(3) . .
N10 Fe4 N19 91.5(3) . .
N9 Fe4 N19 86.5(3) . .
N10 Fe4 N20 171.1(3) . .
N9 Fe4 N20 96.3(3) . .
N19 Fe4 N20 80.0(3) . .
N10 Fe4 N30 88.3(3) . .
N9 Fe4 N30 91.8(3) . .
N19 Fe4 N30 178.2(3) . .
N20 Fe4 N30 100.2(3) . .
N10 Fe4 N29 96.5(3) . .
N9 Fe4 N29 172.2(3) . .
N19 Fe4 N29 100.9(3) . .
N20 Fe4 N29 87.5(2) . .
N30 Fe4 N29 80.9(3) . .
N3 Fe5 N21 171.0(3) . .
N3 Fe5 N22 91.4(3) . .
N21 Fe5 N22 81.5(3) . .
N3 Fe5 N4 81.0(3) . .
N21 Fe5 N4 93.3(3) . .
N22 Fe5 N4 88.2(3) . .
N3 Fe5 N24 96.6(3) . .
N21 Fe5 N24 90.0(3) . .
N22 Fe5 N24 100.4(3) . .
N4 Fe5 N24 171.2(3) . .
N3 Fe5 N23 86.8(3) . .
N21 Fe5 N23 100.3(3) . .
N22 Fe5 N23 178.1(3) . .
N4 Fe5 N23 90.9(3) . .
N24 Fe5 N23 80.5(3) . .
N15 Fe6 N16 80.6(3) . .
N15 Fe6 N27 88.5(3) . .
N16 Fe6 N27 92.5(3) . .
N15 Fe6 N28 94.7(3) . .
N16 Fe6 N28 172.3(3) . .
N27 Fe6 N28 81.2(3) . .
N15 Fe6 N25 170.4(3) . .
N16 Fe6 N25 95.6(3) . .
N27 Fe6 N25 100.6(3) . .
N28 Fe6 N25 90.0(3) . .
N15 Fe6 N26 90.5(3) . .
N16 Fe6 N26 86.3(3) . .
N27 Fe6 N26 178.5(3) . .
N28 Fe6 N26 100.0(3) . .
N25 Fe6 N26 80.4(3) . .
C8 N1 C1 115.6(10) . .
C8 N1 Fe1 112.8(9) . .
C1 N1 Fe1 131.3(8) . .
C13 N2 C9 115.4(10) . .
C13 N2 Fe1 127.6(7) . .
C9 N2 Fe1 117.0(7) . .
C23 N4 C19 118.4(9) . .
C23 N4 Fe5 126.4(7) . .
C19 N4 Fe5 115.1(7) . .
C24 N5 C28 119.0(8) . .
C24 N5 Fe3 124.2(6) . .
C28 N5 Fe3 116.8(6) . .
C29 N6 C30 122.3(8) . .
C29 N6 Fe3 113.4(7) . .
C30 N6 Fe3 122.6(6) . .
C44 N7 C37 120.1(9) . .
C44 N7 Fe3 112.6(7) . .
C37 N7 Fe3 125.0(6) . .
C49 N8 C45 119.9(9) . .
C49 N8 Fe3 122.4(7) . .
C45 N8 Fe3 117.6(7) . .
C50 N9 C54 118.2(8) . .
C50 N9 Fe4 125.5(6) . .
C54 N9 Fe4 116.1(6) . .
C55 N10 C59 118.7(8) . .
C55 N10 Fe4 116.4(7) . .
C59 N10 Fe4 124.8(6) . .
C64 N11 C60 118.9(9) . .
C64 N11 Fe2 117.5(7) . .
C60 N11 Fe2 123.6(6) . .
C65 N12 C66 121.6(9) . .
C65 N12 Fe2 111.5(7) . .
C66 N12 Fe2 125.6(6) . .
C80 N13 C73 120.1(9) . .
C80 N13 Fe2 115.2(7) . .
C73 N13 Fe2 123.6(7) . .
C85 N14 C81 120.7(9) . .
C85 N14 Fe2 122.6(7) . .
C81 N14 Fe2 116.7(7) . .
C86 N15 C90 116.7(8) . .
C86 N15 Fe6 126.4(7) . .
C90 N15 Fe6 116.4(6) . .
C91 N16 C95 118.5(8) . .
C91 N16 Fe6 116.4(7) . .
C95 N16 Fe6 125.1(7) . .
C96 N17 C100 117.4(10) . .
C96 N17 Fe1 123.7(7) . .
C100 N17 Fe1 116.7(8) . .
C101 N18 C102 121.0(10) . .
C101 N18 Fe1 113.0(8) . .
C102 N18 Fe1 125.9(8) . .
C116 N19 C109 116.2(8) . .
C116 N19 Fe4 117.2(7) . .
C109 N19 Fe4 124.7(6) . .
C122 N21 C126 116.9(7) . .
C122 N21 Fe5 130.3(6) . .
C126 N21 Fe5 112.5(6) . .
C127 N22 C128 116.7(7) . .
C127 N22 Fe5 113.6(6) . .
C128 N22 Fe5 128.6(6) . .
C142 N23 C135 119.3(8) . .
C142 N23 Fe5 112.3(7) . .
C135 N23 Fe5 126.7(6) . .
C153 N26 C154 119.3(8) . .
C153 N26 Fe6 113.3(7) . .
C154 N26 Fe6 126.0(7) . .
C168 N27 C161 116.7(8) . .
C168 N27 Fe6 115.0(6) . .
C161 N27 Fe6 127.3(6) . .
C169 N28 C173 119.6(8) . .
C169 N28 Fe6 111.7(6) . .
C173 N28 Fe6 128.7(6) . .
C179 N30 C180 117.9(8) . .
C179 N30 Fe4 114.4(7) . .
C180 N30 Fe4 125.8(6) . .
C2 C1 C6 120.0 . .
C2 C1 N1 126.2(8) . .
C6 C1 N1 113.7(8) . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C7 120.2(12) . .
C5 C4 C7 119.6(12) . .
C6 C5 C4 120.0 . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C9 121.2(11) . .
N1 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 N2 121.3(11) . .
C10 C9 C8 126.4(11) . .
N2 C9 C8 112.4(11) . .
C9 C10 C11 120.6(11) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 118.6(12) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C13 118.5(11) . .
C11 C12 C15 123.8(10) . .
C13 C12 C15 117.7(9) . .
N2 C13 C12 124.7(10) . .
N2 C13 H13 117.6 . .
C12 C13 H13 117.6 . .
C14 N3 C18 120.0 . .
C14 N3 Fe5 123.7(3) . .
C18 N3 Fe5 115.8(3) . .
N3 C14 C15 120.0 . .
N3 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C12 117.2(6) . .
C16 C15 C12 122.8(6) . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 N3 120.0 . .
C17 C18 C19 127.0(6) . .
N3 C18 C19 113.0(6) . .
N4 C19 C20 120.0(9) . .
N4 C19 C18 114.9(9) . .
C20 C19 C18 124.9(9) . .
C21 C20 C19 121.1(10) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C22 118.4(10) . .
C20 C21 H21 120.8 . .
C22 C21 H21 120.8 . .
C23 C22 C21 119.0(9) . .
C23 C22 C25 116.9(9) . .
C21 C22 C25 124.1(10) . .
N4 C23 C22 123.0(9) . .
N4 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
N5 C24 C25 124.4(9) . .
N5 C24 H24 117.8 . .
C25 C24 H24 117.8 . .
C26 C25 C24 117.6(9) . .
C26 C25 C22 123.5(9) . .
C24 C25 C22 118.9(9) . .
C25 C26 C27 117.7(9) . .
C25 C26 H26 121.1 . .
C27 C26 H26 121.1 . .
C28 C27 C26 120.6(9) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
N5 C28 C27 120.4(9) . .
N5 C28 C29 115.6(9) . .
C27 C28 C29 123.9(9) . .
N6 C29 C28 119.6(9) . .
N6 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C31 C30 C35 120.0 . .
C31 C30 N6 122.0(6) . .
C35 C30 N6 117.8(6) . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 C36 122.3(10) . .
C32 C33 C36 117.7(11) . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 117.9(10) . .
C38 C37 N7 124.8(10) . .
C42 C37 N7 117.3(10) . .
C37 C38 C39 119.6(11) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C40 C39 C38 123.1(11) . .
C40 C39 H39 118.4 . .
C38 C39 H39 118.4 . .
C39 C40 C41 117.2(10) . .
C39 C40 C43 122.1(11) . .
C41 C40 C43 120.7(10) . .
C40 C41 C42 120.7(11) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C41 C42 C37 121.4(11) . .
C41 C42 H42 119.3 . .
C37 C42 H42 119.3 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N7 C44 C45 121.3(10) . .
N7 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
N8 C45 C46 120.5(9) . .
N8 C45 C44 113.9(9) . .
C46 C45 C44 125.6(10) . .
C45 C46 C47 119.9(11) . .
C45 C46 H46 120.1 . .
C47 C46 H46 120.1 . .
C46 C47 C48 118.6(10) . .
C46 C47 H47 120.7 . .
C48 C47 H47 120.7 . .
C49 C48 C47 117.6(10) . .
C49 C48 C51 120.4(9) . .
C47 C48 C51 121.9(9) . .
N8 C49 C48 123.4(9) . .
N8 C49 H49 118.3 . .
C48 C49 H49 118.3 . .
N9 C50 C51 123.9(9) . .
N9 C50 H50 118.1 . .
C51 C50 H50 118.1 . .
C50 C51 C52 118.3(9) . .
C50 C51 C48 116.6(9) . .
C52 C51 C48 125.0(9) . .
C53 C52 C51 116.3(10) . .
C53 C52 H52 121.8 . .
C51 C52 H52 121.8 . .
C52 C53 C54 123.4(10) . .
C52 C53 H53 118.3 . .
C54 C53 H53 118.3 . .
C53 C54 N9 119.7(9) . .
C53 C54 C55 128.4(9) . .
N9 C54 C55 111.9(8) . .
N10 C55 C56 120.1(10) . .
N10 C55 C54 114.8(8) . .
C56 C55 C54 125.2(9) . .
C55 C56 C57 121.6(10) . .
C55 C56 H56 119.2 . .
C57 C56 H56 119.2 . .
C56 C57 C58 118.9(10) . .
C56 C57 H57 120.5 . .
C58 C57 H57 120.5 . .
C59 C58 C57 116.1(10) . .
C59 C58 C61 118.6(9) . .
C57 C58 C61 125.2(9) . .
N10 C59 C58 124.2(9) . .
N10 C59 H59 117.9 . .
C58 C59 H59 117.9 . .
N11 C60 C61 123.1(9) . .
N11 C60 H60 118.4 . .
C61 C60 H60 118.4 . .
C62 C61 C60 116.7(10) . .
C62 C61 C58 125.5(9) . .
C60 C61 C58 117.8(9) . .
C63 C62 C61 119.0(10) . .
C63 C62 H62 120.5 . .
C61 C62 H62 120.5 . .
C62 C63 C64 120.7(10) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
N11 C64 C63 121.0(10) . .
N11 C64 C65 114.3(9) . .
C63 C64 C65 124.7(9) . .
N12 C65 C64 121.4(10) . .
N12 C65 H65 119.3 . .
C64 C65 H65 119.3 . .
C71 C66 C67 119.4(11) . .
C71 C66 N12 117.8(10) . .
C67 C66 N12 122.8(10) . .
C68 C67 C66 118.7(11) . .
C68 C67 H67 120.7 . .
C66 C67 H67 120.7 . .
C67 C68 C69 122.6(12) . .
C67 C68 H68 118.7 . .
C69 C68 H68 118.7 . .
C70 C69 C68 117.6(11) . .
C70 C69 C72 123.1(11) . .
C68 C69 C72 119.1(11) . .
C69 C70 C71 120.5(11) . .
C69 C70 H70 119.8 . .
C71 C70 H70 119.8 . .
C66 C71 C70 121.1(11) . .
C66 C71 H71 119.4 . .
C70 C71 H71 119.4 . .
C69 C72 H72A 109.5 . .
C69 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C69 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 C78 120.0 . .
C74 C73 N13 120.0(7) . .
C78 C73 N13 120.0(7) . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C75 C76 C77 120.0 . .
C75 C76 C79 119.95(5) . .
C77 C76 C79 119.9 . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 H78 120.0 . .
C73 C78 H78 120.0 . .
C76 C79 H79A 109.5 . .
C76 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C76 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N13 C80 C81 117.2(10) . .
N13 C80 H80 121.4 . .
C81 C80 H80 121.4 . .
N14 C81 C82 119.9(10) . .
N14 C81 C80 117.2(10) . .
C82 C81 C80 122.9(10) . .
C83 C82 C81 119.8(10) . .
C83 C82 H82 120.1 . .
C81 C82 H82 120.1 . .
C82 C83 C84 119.5(10) . .
C82 C83 H83 120.2 . .
C84 C83 H83 120.2 . .
C83 C84 C85 117.8(9) . .
C83 C84 C87 123.7(9) . .
C85 C84 C87 118.5(9) . .
N14 C85 C84 122.2(10) . .
N14 C85 H85 118.9 . .
C84 C85 H85 118.9 . .
N15 C86 C87 124.8(9) . .
N15 C86 H86 117.6 . .
C87 C86 H86 117.6 . .
C88 C87 C86 118.8(9) . .
C88 C87 C84 123.7(9) . .
C86 C87 C84 117.5(9) . .
C87 C88 C89 116.8(10) . .
C87 C88 H88 121.6 . .
C89 C88 H88 121.6 . .
C90 C89 C88 120.7(10) . .
C90 C89 H89 119.6 . .
C88 C89 H89 119.6 . .
N15 C90 C89 122.1(9) . .
N15 C90 C91 113.0(9) . .
C89 C90 C91 124.9(10) . .
N16 C91 C92 121.5(10) . .
N16 C91 C90 113.1(9) . .
C92 C91 C90 125.4(10) . .
C93 C92 C91 118.1(11) . .
C93 C92 H92 120.9 . .
C91 C92 H92 120.9 . .
C94 C93 C92 121.7(10) . .
C94 C93 H93 119.1 . .
C92 C93 H93 119.1 . .
C93 C94 C95 118.4(10) . .
C93 C94 C97 126.6(10) . .
C95 C94 C97 115.0(10) . .
N16 C95 C94 121.7(10) . .
N16 C95 H95 119.1 . .
C94 C95 H95 119.1 . .
N17 C96 C97 125.8(10) . .
N17 C96 H96 117.1 . .
C97 C96 H96 117.1 . .
C96 C97 C98 116.2(10) . .
C96 C97 C94 122.0(10) . .
C98 C97 C94 121.8(11) . .
C99 C98 C97 117.4(11) . .
C99 C98 H98 121.3 . .
C97 C98 H98 121.3 . .
C100 C99 C98 121.3(11) . .
C100 C99 H99 119.4 . .
C98 C99 H99 119.4 . .
C99 C100 N17 121.7(11) . .
C99 C100 C101 124.9(12) . .
N17 C100 C101 113.1(11) . .
N18 C101 C100 120.9(11) . .
N18 C101 H101 119.6 . .
C100 C101 H101 119.6 . .
C103 C102 C107 120.0 . .
C103 C102 N18 116.4(7) . .
C107 C102 N18 123.6(7) . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 120.0 . .
C106 C105 C108 120.0 . .
C104 C105 C108 120.0 . .
C105 C106 C107 120.0 . .
C105 C106 H106 120.0 . .
C107 C106 H106 120.0 . .
C106 C107 C102 120.0 . .
C106 C107 H107 120.0 . .
C102 C107 H107 120.0 . .
C105 C108 H10A 109.5 . .
C105 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
C105 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
C110 C109 C114 119.8(10) . .
C110 C109 N19 123.4(10) . .
C114 C109 N19 116.7(9) . .
C111 C110 C109 120.6(12) . .
C111 C110 H110 119.7 . .
C109 C110 H110 119.7 . .
C110 C111 C112 121.6(12) . .
C110 C111 H111 119.2 . .
C112 C111 H111 119.2 . .
C113 C112 C111 117.0(11) . .
C113 C112 C115 119.9(14) . .
C111 C112 C115 123.1(15) . .
C114 C113 C112 122.5(12) . .
C114 C113 H113 118.7 . .
C112 C113 H113 118.7 . .
C113 C114 C109 118.5(11) . .
C113 C114 H114 120.8 . .
C109 C114 H114 120.8 . .
C112 C115 H11A 109.5 . .
C112 C115 H11B 109.5 . .
H11A C115 H11B 109.5 . .
C112 C115 H11C 109.5 . .
H11A C115 H11C 109.5 . .
H11B C115 H11C 109.5 . .
N19 C116 C117 114.4(9) . .
N19 C116 H116 122.8 . .
C117 C116 H116 122.8 . .
C117 N20 C121 120.0 . .
C117 N20 Fe4 112.8(3) . .
C121 N20 Fe4 127.2(3) . .
C118 C117 N20 120.0 . .
C118 C117 C116 125.1(6) . .
N20 C117 C116 114.7(6) . .
C117 C118 C119 120.0 . .
C117 C118 H118 120.0 . .
C119 C118 H118 120.0 . .
C120 C119 C118 120.0 . .
C120 C119 H119 120.0 . .
C118 C119 H119 120.0 . .
C121 C120 C119 120.0 . .
C121 C120 C123 117.7(5) . .
C119 C120 C123 121.8(5) . .
C120 C121 N20 120.0 . .
C120 C121 H121 120.0 . .
N20 C121 H121 120.0 . .
N21 C122 C123 123.9(9) . .
N21 C122 H122 118.1 . .
C123 C122 H122 118.1 . .
C122 C123 C124 118.1(9) . .
C122 C123 C120 120.9(8) . .
C124 C123 C120 120.8(8) . .
C125 C124 C123 118.1(8) . .
C125 C124 H124 121.0 . .
C123 C124 H124 121.0 . .
C124 C125 C126 120.9(9) . .
C124 C125 H125 119.6 . .
C126 C125 H125 119.6 . .
N21 C126 C125 121.2(8) . .
N21 C126 C127 114.4(8) . .
C125 C126 C127 124.3(9) . .
N22 C127 C126 115.0(8) . .
N22 C127 H127 122.5 . .
C126 C127 H127 122.5 . .
C133 C128 C129 121.7(9) . .
C133 C128 N22 121.4(9) . .
C129 C128 N22 116.9(9) . .
C130 C129 C128 118.1(10) . .
C130 C129 H129 121.0 . .
C128 C129 H129 121.0 . .
C129 C130 C131 121.7(10) . .
C129 C130 H130 119.2 . .
C131 C130 H130 119.2 . .
C132 C131 C130 117.8(9) . .
C132 C131 C134 120.5(11) . .
C130 C131 C134 121.7(10) . .
C131 C132 C133 121.9(10) . .
C131 C132 H132 119.1 . .
C133 C132 H132 119.1 . .
C128 C133 C132 118.8(10) . .
C128 C133 H133 120.6 . .
C132 C133 H133 120.6 . .
C131 C134 H13A 109.5 . .
C131 C134 H13B 109.5 . .
H13A C134 H13B 109.5 . .
C131 C134 H13C 109.5 . .
H13A C134 H13C 109.5 . .
H13B C134 H13C 109.5 . .
C136 C135 C140 119.1(10) . .
C136 C135 N23 121.1(9) . .
C140 C135 N23 119.8(9) . .
C135 C136 C137 119.6(9) . .
C135 C136 H136 120.2 . .
C137 C136 H136 120.2 . .
C138 C137 C136 122.0(9) . .
C138 C137 H137 119.0 . .
C136 C137 H137 119.0 . .
C137 C138 C139 117.7(10) . .
C137 C138 C141 120.9(10) . .
C139 C138 C141 121.3(10) . .
C138 C139 C140 121.3(10) . .
C138 C139 H139 119.4 . .
C140 C139 H139 119.4 . .
C135 C140 C139 120.3(10) . .
C135 C140 H140 119.8 . .
C139 C140 H140 119.8 . .
C138 C141 H14A 109.5 . .
C138 C141 H14B 109.5 . .
H14A C141 H14B 109.5 . .
C138 C141 H14C 109.5 . .
H14A C141 H14C 109.5 . .
H14B C141 H14C 109.5 . .
N23 C142 C143 118.5(9) . .
N23 C142 H142 120.8 . .
C143 C142 H142 120.8 . .
C143 N24 C147 120.0 . .
C143 N24 Fe5 112.7(3) . .
C147 N24 Fe5 127.2(3) . .
N24 C143 C144 120.0 . .
N24 C143 C142 112.7(6) . .
C144 C143 C142 126.7(6) . .
C145 C144 C143 120.0 . .
C145 C144 H144 120.0 . .
C143 C144 H144 120.0 . .
C144 C145 C146 120.0 . .
C144 C145 H145 120.0 . .
C146 C145 H145 120.0 . .
C145 C146 C147 120.0 . .
C145 C146 C149 121.9(5) . .
C147 C146 C149 118.0(5) . .
C146 C147 N24 120.0 . .
C146 C147 H147 120.0 . .
N24 C147 H147 120.0 . .
C148 N25 C152 120.0 . .
C148 N25 Fe6 127.5(3) . .
C152 N25 Fe6 112.4(3) . .
C149 C148 N25 120.0 . .
C149 C148 H148 120.0 . .
N25 C148 H148 120.0 . .
C148 C149 C150 120.0 . .
C148 C149 C146 118.8(5) . .
C150 C149 C146 120.8(5) . .
C151 C150 C149 120.0 . .
C151 C150 H150 120.0 . .
C149 C150 H150 120.0 . .
C150 C151 C152 120.0 . .
C150 C151 H151 120.0 . .
C152 C151 H151 120.0 . .
C151 C152 N25 120.0 . .
C151 C152 C153 125.1(6) . .
N25 C152 C153 114.0(6) . .
N26 C153 C152 116.9(9) . .
N26 C153 H153 121.5 . .
C152 C153 H153 121.5 . .
C159 C154 C155 117.8(9) . .
C159 C154 N26 121.0(9) . .
C155 C154 N26 121.1(9) . .
C156 C155 C154 122.0(10) . .
C156 C155 H155 119.0 . .
C154 C155 H155 119.0 . .
C155 C156 C157 118.5(11) . .
C155 C156 H156 120.7 . .
C157 C156 H156 120.7 . .
C158 C157 C156 118.2(10) . .
C158 C157 C160 120.9(10) . .
C156 C157 C160 121.0(10) . .
C159 C158 C157 122.1(10) . .
C159 C158 H158 118.9 . .
C157 C158 H158 118.9 . .
C158 C159 C154 121.3(10) . .
C158 C159 H159 119.3 . .
C154 C159 H159 119.4 . .
C157 C160 H16A 109.5 . .
C157 C160 H16B 109.5 . .
H16A C160 H16B 109.5 . .
C157 C160 H16C 109.5 . .
H16A C160 H16C 109.5 . .
H16B C160 H16C 109.5 . .
C162 C161 C166 118.7(9) . .
C162 C161 N27 121.1(9) . .
C166 C161 N27 120.1(9) . .
C161 C162 C163 122.3(11) . .
C161 C162 H162 118.8 . .
C163 C162 H162 118.8 . .
C162 C163 C164 119.0(11) . .
C162 C163 H163 120.5 . .
C164 C163 H163 120.5 . .
C165 C164 C163 117.0(10) . .
C165 C164 C167 121.2(12) . .
C163 C164 C167 121.5(11) . .
C166 C165 C164 122.2(11) . .
C166 C165 H165 118.9 . .
C164 C165 H165 118.9 . .
C165 C166 C161 120.2(10) . .
C165 C166 H166 119.9 . .
C161 C166 H166 119.9 . .
C164 C167 H16D 109.5 . .
C164 C167 H16E 109.5 . .
H16D C167 H16E 109.5 . .
C164 C167 H16F 109.5 . .
H16D C167 H16F 109.5 . .
H16E C167 H16F 109.5 . .
N27 C168 C169 113.7(8) . .
N27 C168 H168 123.2 . .
C169 C168 H168 123.2 . .
N28 C169 C170 122.7(8) . .
N28 C169 C168 115.4(8) . .
C170 C169 C168 121.0(8) . .
C171 C170 C169 116.5(8) . .
C171 C170 H170 121.8 . .
C169 C170 H170 121.8 . .
C170 C171 C172 121.8(8) . .
C170 C171 H171 119.1 . .
C172 C171 H171 119.1 . .
C173 C172 C171 115.6(8) . .
C173 C172 C175 122.2(8) . .
C171 C172 C175 122.1(8) . .
N28 C173 C172 123.3(9) . .
N28 C173 H173 118.4 . .
C172 C173 H173 118.4 . .
C174 N29 C178 120.0 . .
C174 N29 Fe4 127.6(3) . .
C178 N29 Fe4 112.3(3) . .
N29 C174 C175 120.0 . .
N29 C174 H174 120.0 . .
C175 C174 H174 120.0 . .
C176 C175 C174 120.0 . .
C176 C175 C172 121.0(5) . .
C174 C175 C172 118.2(5) . .
C177 C176 C175 120.0 . .
C177 C176 H176 120.0 . .
C175 C176 H176 120.0 . .
C176 C177 C178 120.0 . .
C176 C177 H177 120.0 . .
C178 C177 H177 120.0 . .
C177 C178 N29 120.0 . .
C177 C178 C179 125.0(6) . .
N29 C178 C179 114.6(6) . .
N30 C179 C178 115.9(9) . .
N30 C179 H179 122.0 . .
C178 C179 H179 122.0 . .
C181 C180 C185 120.0 . .
C181 C180 N30 119.2(5) . .
C185 C180 N30 120.6(5) . .
C182 C181 C180 120.0 . .
C182 C181 H181 120.0 . .
C180 C181 H181 120.0 . .
C183 C182 C181 120.0 . .
C183 C182 H182 120.0 . .
C181 C182 H182 120.0 . .
C182 C183 C184 120.0 . .
C182 C183 C186 117.4(9) . .
C184 C183 C186 122.5(9) . .
C183 C184 C185 120.0 . .
C183 C184 H184 120.0 . .
C185 C184 H184 120.0 . .
C184 C185 C180 120.0 . .
C184 C185 H185 120.0 . .
C180 C185 H185 120.0 . .
C183 C186 H18A 109.5 . .
C183 C186 H18B 109.5 . .
H18A C186 H18B 109.5 . .
C183 C186 H18C 109.5 . .
H18A C186 H18C 109.5 . .
H18B C186 H18C 109.5 . .
O4 Cl1 O3 111.1(7) . .
O4 Cl1 O1 106.3(7) . .
O3 Cl1 O1 108.3(7) . .
O4 Cl1 O2 110.0(6) . .
O3 Cl1 O2 111.2(6) . .
O1 Cl1 O2 109.8(7) . .
O8 Cl2 O6 113.7(8) . .
O8 Cl2 O5 106.8(7) . .
O6 Cl2 O5 107.8(9) . .
O8 Cl2 O7 113.5(6) . .
O6 Cl2 O7 110.6(7) . .
O5 Cl2 O7 103.7(7) . .
O10' Cl3 O10 40.4(13) . .
O10' Cl3 O11' 112.5(11) . .
O10 Cl3 O11' 98.1(14) . .
O10' Cl3 O12 150.9(14) . .
O10 Cl3 O12 110.5(11) . .
O11' Cl3 O12 65.0(13) . .
O10' Cl3 O11 89.3(14) . .
O10 Cl3 O11 110.9(11) . .
O11' Cl3 O11 52.8(13) . .
O12 Cl3 O11 107.8(11) . .
O10' Cl3 O12' 112.3(12) . .
O10 Cl3 O12' 84.0(14) . .
O11' Cl3 O12' 109.8(11) . .
O12 Cl3 O12' 49.8(12) . .
O11 Cl3 O12' 157.4(14) . .
O10' Cl3 O9 87.0(14) . .
O10 Cl3 O9 110.1(11) . .
O11' Cl3 O9 151.2(14) . .
O12 Cl3 O9 108.2(10) . .
O11 Cl3 O9 109.3(11) . .
O12' Cl3 O9 79.5(13) . .
O10' Cl3 O9' 107.3(11) . .
O10 Cl3 O9' 145.1(14) . .
O11' Cl3 O9' 109.7(12) . .
O12 Cl3 O9' 100.3(14) . .
O11 Cl3 O9' 73.0(14) . .
O12' Cl3 O9' 104.9(11) . .
O9 Cl3 O9' 42.1(12) . .
O13' Cl4 O14 118.6(14) . .
O13' Cl4 O15' 108.1(10) . .
O14 Cl4 O15' 128.7(13) . .
O13' Cl4 O15 129.1(14) . .
O14 Cl4 O15 107.3(11) . .
O15' Cl4 O15 21.7(13) . .
O13' Cl4 O13 34.3(13) . .
O14 Cl4 O13 109.4(11) . .
O15' Cl4 O13 97.1(15) . .
O15 Cl4 O13 111.4(11) . .
O13' Cl4 O16' 112.4(10) . .
O14 Cl4 O16' 69.2(12) . .
O15' Cl4 O16' 111.9(9) . .
O15 Cl4 O16' 103.0(13) . .
O13 Cl4 O16' 143.7(13) . .
O13' Cl4 O16 73.9(11) . .
O14 Cl4 O16 113.4(11) . .
O15' Cl4 O16 98.3(12) . .
O15 Cl4 O16 107.8(10) . .
O13 Cl4 O16 107.6(11) . .
O16' Cl4 O16 48.8(9) . .
O13' Cl4 O14' 107.9(10) . .
O14 Cl4 O14' 35.8(12) . .
O15' Cl4 O14' 111.5(9) . .
O15 Cl4 O14' 96.2(13) . .
O13 Cl4 O14' 82.9(13) . .
O16' Cl4 O14' 104.9(9) . .
O16 Cl4 O14' 147.2(11) . .
O19 Cl5 O18' 101.1(13) . .
O19 Cl5 O18 114.4(10) . .
O18' Cl5 O18 41.6(12) . .
O19 Cl5 O20' 138.6(12) . .
O18' Cl5 O20' 113.8(12) . .
O18 Cl5 O20' 106.5(13) . .
O19 Cl5 O19' 28.7(9) . .
O18' Cl5 O19' 116.6(11) . .
O18 Cl5 O19' 142.2(12) . .
O20' Cl5 O19' 111.2(11) . .
O19 Cl5 O17 111.7(9) . .
O18' Cl5 O17 145.8(13) . .
O18 Cl5 O17 111.8(10) . .
O20' Cl5 O17 43.2(11) . .
O19' Cl5 O17 97.3(11) . .
O19 Cl5 O20 110.1(9) . .
O18' Cl5 O20 75.1(12) . .
O18 Cl5 O20 106.3(10) . .
O20' Cl5 O20 61.5(12) . .
O19' Cl5 O20 90.2(11) . .
O17 Cl5 O20 101.5(10) . .
O19 Cl5 O17' 86.9(12) . .
O18' Cl5 O17' 103.5(11) . .
O18 Cl5 O17' 65.7(11) . .
O20' Cl5 O17' 105.1(11) . .
O19' Cl5 O17' 105.2(10) . .
O17 Cl5 O17' 69.8(11) . .
O20 Cl5 O17' 162.9(12) . .
O21 Cl6 O23 110.0(12) . .
O21 Cl6 O22 111.2(12) . .
O23 Cl6 O22 108.2(11) . .
O21 Cl6 O24 110.7(12) . .
O23 Cl6 O24 107.6(11) . .
O22 Cl6 O24 109.0(11) . .
O22' Cl6' O24' 111.6(12) . .
O22' Cl6' O23' 110.6(12) . .
O24' Cl6' O23' 108.9(12) . .
O22' Cl6' O21' 110.1(13) . .
O24' Cl6' O21' 106.7(12) . .
O23' Cl6' O21' 108.8(13) . .
N1S C1S C2S 176(2) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C4S C3S 178.6(14) . .
C4S C3S H3S1 109.5 . .
C4S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
C4S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
N3S C5S C6S 177.3(16) . .
C5S C6S H6S1 109.5 . .
C5S C6S H6S2 109.5 . .
H6S1 C6S H6S2 109.5 . .
C5S C6S H6S3 109.5 . .
H6S1 C6S H6S3 109.5 . .
H6S2 C6S H6S3 109.5 . .
C7S C8S H8S1 109.5 . .
C7S C8S H8S2 109.5 . .
H8S1 C8S H8S2 109.5 . .
C7S C8S H8S3 109.5 . .
H8S1 C8S H8S3 109.5 . .
H8S2 C8S H8S3 109.5 . .
N4S C7S C8S 176.3(18) . .
C10S C9S N5S 172(2) . .
C10S C9S H10G 40.1 . .
N5S C9S H10G 133.3 . .
C10S C9S H10H 35.4 . .
N5S C9S H10H 152.2 . .
H10G C9S H10H 67.8 . .
C9S C10S H10D 108.7 . .
C9S C10S H10E 111.0 . .
H10D C10S H10E 109.5 . .
C9S C10S H10F 108.8 . .
H10D C10S H10F 109.5 . .
H10E C10S H10F 109.5 . .
C9S C10S H10G 68.2 . .
H10D C10S H10G 117.1 . .
H10E C10S H10G 131.0 . .
H10F C10S H10G 41.1 . .
C9S C10S H10H 78.0 . .
H10D C10S H10H 118.6 . .
H10E C10S H10H 33.2 . .
H10F C10S H10H 126.2 . .
H10G C10S H10H 121.3 . .
C9S C10S H10I 86.9 . .
H10D C10S H10I 21.8 . .
H10E C10S H10I 119.6 . .
H10F C10S H10I 118.4 . .
H10G C10S H10I 109.4 . .
H10H C10S H10I 115.2 . .
N5S' C9S' H10E 150.4 . .
N5S' C9S' H10F 142.5 . .
H10E C9S' H10F 63.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.103(9) .
Fe1 N17 2.151(10) .
Fe1 N18 2.225(10) .
Fe1 N1 2.255(10) .
Fe1 Cl7 2.359(3) .
Fe1 Cl8 2.518(3) .
Fe2 N11 2.171(8) .
Fe2 N14 2.179(9) .
Fe2 N13 2.257(9) .
Fe2 N12 2.289(8) .
Fe2 Cl9 2.400(3) .
Fe2 Cl10 2.488(3) .
Fe3 N5 2.147(8) .
Fe3 N8 2.186(8) .
Fe3 N6 2.254(8) .
Fe3 N7 2.308(8) .
Fe3 Cl12 2.419(3) .
Fe3 Cl11 2.505(2) .
Fe4 N10 1.964(8) .
Fe4 N9 1.966(8) .
Fe4 N19 1.969(7) .
Fe4 N20 1.977(4) .
Fe4 N30 1.981(8) .
Fe4 N29 1.991(4) .
Fe5 N3 1.942(4) .
Fe5 N21 1.956(7) .
Fe5 N22 1.965(7) .
Fe5 N4 1.970(8) .
Fe5 N24 1.970(5) .
Fe5 N23 2.008(8) .
Fe6 N15 1.951(8) .
Fe6 N16 1.958(8) .
Fe6 N27 1.960(8) .
Fe6 N28 1.975(7) .
Fe6 N25 1.985(5) .
Fe6 N26 1.987(7) .
N1 C8 1.260(14) .
N1 C1 1.424(11) .
N2 C13 1.336(12) .
N2 C9 1.420(13) .
N4 C23 1.358(11) .
N4 C19 1.362(12) .
N5 C24 1.326(11) .
N5 C28 1.354(11) .
N6 C29 1.288(12) .
N6 C30 1.417(9) .
N7 C44 1.253(12) .
N7 C37 1.416(12) .
N8 C49 1.337(12) .
N8 C45 1.351(12) .
N9 C50 1.325(11) .
N9 C54 1.381(11) .
N10 C55 1.334(11) .
N10 C59 1.344(11) .
N11 C64 1.330(11) .
N11 C60 1.332(12) .
N12 C65 1.274(12) .
N12 C66 1.421(13) .
N13 C80 1.319(13) .
N13 C73 1.433(10) .
N14 C85 1.318(11) .
N14 C81 1.353(12) .
N15 C86 1.345(11) .
N15 C90 1.357(12) .
N16 C91 1.357(12) .
N16 C95 1.364(12) .
N17 C96 1.301(12) .
N17 C100 1.375(14) .
N18 C101 1.299(14) .
N18 C102 1.403(11) .
N19 C116 1.294(11) .
N19 C109 1.473(12) .
N21 C122 1.328(11) .
N21 C126 1.366(11) .
N22 C127 1.308(10) .
N22 C128 1.454(12) .
N23 C142 1.285(11) .
N23 C135 1.414(12) .
N26 C153 1.332(11) .
N26 C154 1.437(12) .
N27 C168 1.295(11) .
N27 C161 1.454(12) .
N28 C169 1.331(11) .
N28 C173 1.346(11) .
N30 C179 1.324(12) .
N30 C180 1.407(9) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 C7 1.538(14) .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.441(16) .
C8 H8 0.9500 .
C9 C10 1.361(16) .
C10 C11 1.392(16) .
C10 H10 0.9500 .
C11 C12 1.369(14) .
C11 H11 0.9500 .
C12 C13 1.389(14) .
C12 C15 1.471(12) .
C13 H13 0.9500 .
N3 C14 1.3900 .
N3 C18 1.3900 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.424(11) .
C19 C20 1.413(14) .
C20 C21 1.372(14) .
C20 H20 0.9500 .
C21 C22 1.390(13) .
C21 H21 0.9500 .
C22 C23 1.389(13) .
C22 C25 1.476(13) .
C23 H23 0.9500 .
C24 C25 1.394(13) .
C24 H24 0.9500 .
C25 C26 1.386(13) .
C26 C27 1.423(13) .
C26 H26 0.9500 .
C27 C28 1.379(13) .
C27 H27 0.9500 .
C28 C29 1.429(13) .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 C36 1.539(13) .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.372(14) .
C37 C42 1.395(13) .
C38 C39 1.381(14) .
C38 H38 0.9500 .
C39 C40 1.372(14) .
C39 H39 0.9500 .
C40 C41 1.376(14) .
C40 C43 1.508(14) .
C41 C42 1.379(14) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.482(14) .
C44 H44 0.9500 .
C45 C46 1.378(14) .
C46 C47 1.405(14) .
C46 H46 0.9500 .
C47 C48 1.407(14) .
C47 H47 0.9500 .
C48 C49 1.372(13) .
C48 C51 1.471(14) .
C49 H49 0.9500 .
C50 C51 1.394(13) .
C50 H50 0.9500 .
C51 C52 1.419(13) .
C52 C53 1.369(13) .
C52 H52 0.9500 .
C53 C54 1.372(13) .
C53 H53 0.9500 .
C54 C55 1.467(14) .
C55 C56 1.371(13) .
C56 C57 1.373(14) .
C56 H56 0.9500 .
C57 C58 1.391(14) .
C57 H57 0.9500 .
C58 C59 1.387(13) .
C58 C61 1.457(14) .
C59 H59 0.9500 .
C60 C61 1.399(13) .
C60 H60 0.9500 .
C61 C62 1.391(14) .
C62 C63 1.362(14) .
C62 H62 0.9500 .
C63 C64 1.375(14) .
C63 H63 0.9500 .
C64 C65 1.463(14) .
C65 H65 0.9500 .
C66 C71 1.340(14) .
C66 C67 1.401(15) .
C67 C68 1.340(15) .
C67 H67 0.9500 .
C68 C69 1.419(16) .
C68 H68 0.9500 .
C69 C70 1.327(15) .
C69 C72 1.541(13) .
C70 C71 1.411(15) .
C70 H70 0.9500 .
C71 H71 0.9500 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 C74 1.3900 .
C73 C78 1.3900 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 C77 1.3900 .
C76 C79 1.542(13) .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 C81 1.426(15) .
C80 H80 0.9500 .
C81 C82 1.416(14) .
C82 C83 1.372(13) .
C82 H82 0.9500 .
C83 C84 1.395(13) .
C83 H83 0.9500 .
C84 C85 1.417(13) .
C84 C87 1.484(13) .
C85 H85 0.9500 .
C86 C87 1.397(13) .
C86 H86 0.9500 .
C87 C88 1.395(13) .
C88 C89 1.409(14) .
C88 H88 0.9500 .
C89 C90 1.397(14) .
C89 H89 0.9500 .
C90 C91 1.463(14) .
C91 C92 1.415(14) .
C92 C93 1.376(14) .
C92 H92 0.9500 .
C93 C94 1.348(14) .
C93 H93 0.9500 .
C94 C95 1.414(14) .
C94 C97 1.484(15) .
C95 H95 0.9500 .
C96 C97 1.404(15) .
C96 H96 0.9500 .
C97 C98 1.411(14) .
C98 C99 1.408(15) .
C98 H98 0.9500 .
C99 C100 1.342(15) .
C99 H99 0.9500 .
C100 C101 1.481(16) .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 C107 1.3900 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 C108 1.549(14) .
C106 C107 1.3900 .
C106 H106 0.9500 .
C107 H107 0.9500 .
C108 H10A 0.9800 .
C108 H10B 0.9800 .
C108 H10C 0.9800 .
C109 C110 1.357(13) .
C109 C114 1.416(14) .
C110 C111 1.355(14) .
C110 H110 0.9500 .
C111 C112 1.397(18) .
C111 H111 0.9500 .
C112 C113 1.386(18) .
C112 C115 1.531(13) .
C113 C114 1.356(14) .
C113 H113 0.9500 .
C114 H114 0.9500 .
C115 H11A 0.9800 .
C115 H11B 0.9800 .
C115 H11C 0.9800 .
C116 C117 1.420(10) .
C116 H116 0.9500 .
N20 C117 1.3900 .
N20 C121 1.3900 .
C117 C118 1.3900 .
C118 C119 1.3900 .
C118 H118 0.9500 .
C119 C120 1.3900 .
C119 H119 0.9500 .
C120 C121 1.3900 .
C120 C123 1.507(10) .
C121 H121 0.9500 .
C122 C123 1.387(12) .
C122 H122 0.9500 .
C123 C124 1.390(13) .
C124 C125 1.362(12) .
C124 H124 0.9500 .
C125 C126 1.377(12) .
C125 H125 0.9500 .
C126 C127 1.440(12) .
C127 H127 0.9500 .
C128 C133 1.359(13) .
C128 C129 1.420(13) .
C129 C130 1.390(14) .
C129 H129 0.9500 .
C130 C131 1.399(14) .
C130 H130 0.9500 .
C131 C132 1.395(14) .
C131 C134 1.508(12) .
C132 C133 1.401(14) .
C132 H132 0.9500 .
C133 H133 0.9500 .
C134 H13A 0.9800 .
C134 H13B 0.9800 .
C134 H13C 0.9800 .
C135 C136 1.382(13) .
C135 C140 1.384(13) .
C136 C137 1.388(13) .
C136 H136 0.9500 .
C137 C138 1.379(14) .
C137 H137 0.9500 .
C138 C139 1.380(14) .
C138 C141 1.509(15) .
C139 C140 1.385(14) .
C139 H139 0.9500 .
C140 H140 0.9500 .
C141 H14A 0.9800 .
C141 H14B 0.9800 .
C141 H14C 0.9800 .
C142 C143 1.416(11) .
C142 H142 0.9500 .
N24 C143 1.3900 .
N24 C147 1.3900 .
C143 C144 1.3900 .
C144 C145 1.3900 .
C144 H144 0.9500 .
C145 C146 1.3900 .
C145 H145 0.9500 .
C146 C147 1.3900 .
C146 C149 1.492(7) .
C147 H147 0.9500 .
N25 C148 1.3900 .
N25 C152 1.3900 .
C148 C149 1.3900 .
C148 H148 0.9500 .
C149 C150 1.3900 .
C150 C151 1.3900 .
C150 H150 0.9500 .
C151 C152 1.3900 .
C151 H151 0.9500 .
C152 C153 1.393(11) .
C153 H153 0.9500 .
C154 C159 1.359(13) .
C154 C155 1.419(14) .
C155 C156 1.355(14) .
C155 H155 0.9500 .
C156 C157 1.416(15) .
C156 H156 0.9500 .
C157 C158 1.390(14) .
C157 C160 1.583(15) .
C158 C159 1.339(13) .
C158 H158 0.9500 .
C159 H159 0.9500 .
C160 H16A 0.9800 .
C160 H16B 0.9800 .
C160 H16C 0.9800 .
C161 C162 1.354(13) .
C161 C166 1.381(13) .
C162 C163 1.371(14) .
C162 H162 0.9500 .
C163 C164 1.425(16) .
C163 H163 0.9500 .
C164 C165 1.374(15) .
C164 C167 1.519(16) .
C165 C166 1.362(14) .
C165 H165 0.9500 .
C166 H166 0.9500 .
C167 H16D 0.9800 .
C167 H16E 0.9800 .
C167 H16F 0.9800 .
C168 C169 1.468(12) .
C168 H168 0.9500 .
C169 C170 1.414(13) .
C170 C171 1.394(12) .
C170 H170 0.9500 .
C171 C172 1.411(13) .
C171 H171 0.9500 .
C172 C173 1.403(12) .
C172 C175 1.447(10) .
C173 H173 0.9500 .
N29 C174 1.3900 .
N29 C178 1.3900 .
C174 C175 1.3900 .
C174 H174 0.9500 .
C175 C176 1.3900 .
C176 C177 1.3900 .
C176 H176 0.9500 .
C177 C178 1.3900 .
C177 H177 0.9500 .
C178 C179 1.418(11) .
C179 H179 0.9500 .
C180 C181 1.3900 .
C180 C185 1.3900 .
C181 C182 1.3900 .
C181 H181 0.9500 .
C182 C183 1.3900 .
C182 H182 0.9500 .
C183 C184 1.3900 .
C183 C186 1.553(15) .
C184 C185 1.3900 .
C184 H184 0.9500 .
C185 H185 0.9500 .
C186 H18A 0.9800 .
C186 H18B 0.9800 .
C186 H18C 0.9800 .
Cl1 O4 1.398(8) .
Cl1 O3 1.401(9) .
Cl1 O1 1.416(11) .
Cl1 O2 1.426(8) .
Cl2 O8 1.373(10) .
Cl2 O6 1.392(11) .
Cl2 O5 1.447(11) .
Cl2 O7 1.452(10) .
Cl3 O10' 1.479(13) .
Cl3 O10 1.483(12) .
Cl3 O11' 1.487(13) .
Cl3 O12 1.491(12) .
Cl3 O11 1.500(13) .
Cl3 O12' 1.500(13) .
Cl3 O9 1.503(12) .
Cl3 O9' 1.513(13) .
Cl4 O13' 1.495(11) .
Cl4 O14 1.499(11) .
Cl4 O15' 1.501(10) .
Cl4 O15 1.504(11) .
Cl4 O13 1.505(12) .
Cl4 O16' 1.506(11) .
Cl4 O16 1.509(11) .
Cl4 O14' 1.511(11) .
Cl5 O19 1.380(10) .
Cl5 O18' 1.392(11) .
Cl5 O18 1.395(11) .
Cl5 O20' 1.403(11) .
Cl5 O19' 1.405(10) .
Cl5 O17 1.433(11) .
Cl5 O20 1.436(11) .
Cl5 O17' 1.457(11) .
Cl6 O21 1.418(16) .
Cl6 O23 1.428(15) .
Cl6 O22 1.434(15) .
Cl6 O24 1.442(15) .
Cl6' O22' 1.419(15) .
Cl6' O24' 1.432(15) .
Cl6' O23' 1.432(15) .
Cl6' O21' 1.442(16) .
N1S C1S 1.19(2) .
C1S C2S 1.47(3) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C4S 1.122(13) .
C4S C3S 1.440(17) .
C3S H3S1 0.9800 .
C3S H3S2 0.9800 .
C3S H3S3 0.9800 .
N3S C5S 1.126(14) .
C5S C6S 1.467(18) .
C6S H6S1 0.9800 .
C6S H6S2 0.9800 .
C6S H6S3 0.9800 .
C8S C7S 1.53(2) .
C8S H8S1 0.9800 .
C8S H8S2 0.9800 .
C8S H8S3 0.9800 .
N4S C7S 1.205(19) .
N5S C9S 1.41(3) .
C9S C10S 1.37(3) .
C10S H10D 0.9600 .
C10S H10E 0.9600 .
C10S H10F 0.9600 .
C10S H10G 0.9317 .
C10S H10I 0.9887 .
N5S' C9S' 1.56(5) .
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
N2 Fe1 N1 C8 12.6(10) . . . .
N17 Fe1 N1 C8 -155.0(10) . . . .
N18 Fe1 N1 C8 -81.6(10) . . . .
Cl7 Fe1 N1 C8 111.0(10) . . . .
Cl8 Fe1 N1 C8 -31.4(17) . . . .
N2 Fe1 N1 C1 -174.4(11) . . . .
N17 Fe1 N1 C1 18.0(10) . . . .
N18 Fe1 N1 C1 91.4(10) . . . .
Cl7 Fe1 N1 C1 -76.0(10) . . . .
Cl8 Fe1 N1 C1 141.6(8) . . . .
N17 Fe1 N2 C13 -128.3(14) . . . .
N18 Fe1 N2 C13 -114.7(9) . . . .
N1 Fe1 N2 C13 168.4(10) . . . .
Cl7 Fe1 N2 C13 76.0(9) . . . .
Cl8 Fe1 N2 C13 -23.8(9) . . . .
N17 Fe1 N2 C9 53.1(18) . . . .
N18 Fe1 N2 C9 66.7(8) . . . .
N1 Fe1 N2 C9 -10.2(8) . . . .
Cl7 Fe1 N2 C9 -102.6(8) . . . .
Cl8 Fe1 N2 C9 157.6(8) . . . .
N3 Fe5 N4 C23 175.5(8) . . . .
N21 Fe5 N4 C23 -11.5(8) . . . .
N22 Fe5 N4 C23 -92.8(7) . . . .
N24 Fe5 N4 C23 100.3(19) . . . .
N23 Fe5 N4 C23 88.9(7) . . . .
N3 Fe5 N4 C19 -0.7(7) . . . .
N21 Fe5 N4 C19 172.3(7) . . . .
N22 Fe5 N4 C19 91.0(7) . . . .
N24 Fe5 N4 C19 -76(2) . . . .
N23 Fe5 N4 C19 -87.4(7) . . . .
N8 Fe3 N5 C24 -151.2(14) . . . .
N6 Fe3 N5 C24 174.2(8) . . . .
N7 Fe3 N5 C24 -111.6(7) . . . .
Cl12 Fe3 N5 C24 -17.3(7) . . . .
Cl11 Fe3 N5 C24 81.6(7) . . . .
N8 Fe3 N5 C28 29.9(18) . . . .
N6 Fe3 N5 C28 -4.6(6) . . . .
N7 Fe3 N5 C28 69.6(6) . . . .
Cl12 Fe3 N5 C28 163.8(6) . . . .
Cl11 Fe3 N5 C28 -97.2(6) . . . .
N5 Fe3 N6 C29 6.6(7) . . . .
N8 Fe3 N6 C29 -166.9(7) . . . .
N7 Fe3 N6 C29 -95.4(7) . . . .
Cl12 Fe3 N6 C29 -35.4(12) . . . .
Cl11 Fe3 N6 C29 100.1(7) . . . .
N5 Fe3 N6 C30 171.9(7) . . . .
N8 Fe3 N6 C30 -1.6(7) . . . .
N7 Fe3 N6 C30 69.9(7) . . . .
Cl12 Fe3 N6 C30 130.0(7) . . . .
Cl11 Fe3 N6 C30 -94.5(6) . . . .
N5 Fe3 N7 C44 -164.7(7) . . . .
N8 Fe3 N7 C44 7.7(7) . . . .
N6 Fe3 N7 C44 -93.0(8) . . . .
Cl12 Fe3 N7 C44 102.1(7) . . . .
Cl11 Fe3 N7 C44 -32.5(12) . . . .
N5 Fe3 N7 C37 -1.8(8) . . . .
N8 Fe3 N7 C37 170.6(8) . . . .
N6 Fe3 N7 C37 69.9(8) . . . .
Cl12 Fe3 N7 C37 -95.0(7) . . . .
Cl11 Fe3 N7 C37 130.4(8) . . . .
N5 Fe3 N8 C49 -146.6(13) . . . .
N6 Fe3 N8 C49 -113.3(7) . . . .
N7 Fe3 N8 C49 172.1(8) . . . .
Cl12 Fe3 N8 C49 79.7(7) . . . .
Cl11 Fe3 N8 C49 -19.3(7) . . . .
N5 Fe3 N8 C45 38.5(19) . . . .
N6 Fe3 N8 C45 71.8(7) . . . .
N7 Fe3 N8 C45 -2.8(7) . . . .
Cl12 Fe3 N8 C45 -95.2(7) . . . .
Cl11 Fe3 N8 C45 165.8(7) . . . .
N10 Fe4 N9 C50 175.1(8) . . . .
N19 Fe4 N9 C50 -92.8(8) . . . .
N20 Fe4 N9 C50 -13.3(8) . . . .
N30 Fe4 N9 C50 87.2(8) . . . .
N29 Fe4 N9 C50 106(2) . . . .
N10 Fe4 N9 C54 -0.5(7) . . . .
N19 Fe4 N9 C54 91.6(7) . . . .
N20 Fe4 N9 C54 171.1(7) . . . .
N30 Fe4 N9 C54 -88.5(7) . . . .
N29 Fe4 N9 C54 -70(2) . . . .
N9 Fe4 N10 C55 2.5(7) . . . .
N19 Fe4 N10 C55 -83.7(7) . . . .
N20 Fe4 N10 C55 -68(2) . . . .
N30 Fe4 N10 C55 94.5(7) . . . .
N29 Fe4 N10 C55 175.2(7) . . . .
N9 Fe4 N10 C59 178.7(8) . . . .
N19 Fe4 N10 C59 92.5(8) . . . .
N20 Fe4 N10 C59 108(2) . . . .
N30 Fe4 N10 C59 -89.3(8) . . . .
N29 Fe4 N10 C59 -8.6(8) . . . .
N14 Fe2 N11 C64 46(2) . . . .
N13 Fe2 N11 C64 63.2(7) . . . .
N12 Fe2 N11 C64 -9.9(7) . . . .
Cl9 Fe2 N11 C64 -103.3(7) . . . .
Cl10 Fe2 N11 C64 156.4(7) . . . .
N14 Fe2 N11 C60 -131.8(15) . . . .
N13 Fe2 N11 C60 -114.7(8) . . . .
N12 Fe2 N11 C60 172.2(8) . . . .
Cl9 Fe2 N11 C60 78.9(8) . . . .
Cl10 Fe2 N11 C60 -21.5(7) . . . .
N11 Fe2 N12 C65 10.6(7) . . . .
N14 Fe2 N12 C65 -160.2(7) . . . .
N13 Fe2 N12 C65 -90.4(7) . . . .
Cl9 Fe2 N12 C65 106.9(7) . . . .
Cl10 Fe2 N12 C65 -31.0(11) . . . .
N11 Fe2 N12 C66 177.8(9) . . . .
N14 Fe2 N12 C66 7.0(8) . . . .
N13 Fe2 N12 C66 76.7(8) . . . .
Cl9 Fe2 N12 C66 -86.0(8) . . . .
Cl10 Fe2 N12 C66 136.1(8) . . . .
N11 Fe2 N13 C80 -171.0(8) . . . .
N14 Fe2 N13 C80 5.7(7) . . . .
N12 Fe2 N13 C80 -99.5(8) . . . .
Cl9 Fe2 N13 C80 -35.7(13) . . . .
Cl10 Fe2 N13 C80 98.3(8) . . . .
N11 Fe2 N13 C73 -2.5(8) . . . .
N14 Fe2 N13 C73 174.1(9) . . . .
N12 Fe2 N13 C73 68.9(8) . . . .
Cl9 Fe2 N13 C73 132.7(8) . . . .
Cl10 Fe2 N13 C73 -93.2(8) . . . .
N11 Fe2 N14 C85 -168.4(14) . . . .
N13 Fe2 N14 C85 173.8(8) . . . .
N12 Fe2 N14 C85 -114.5(7) . . . .
Cl9 Fe2 N14 C85 -18.8(7) . . . .
Cl10 Fe2 N14 C85 81.5(7) . . . .
N11 Fe2 N14 C81 13(2) . . . .
N13 Fe2 N14 C81 -4.4(7) . . . .
N12 Fe2 N14 C81 67.3(7) . . . .
Cl9 Fe2 N14 C81 163.0(7) . . . .
Cl10 Fe2 N14 C81 -96.7(7) . . . .
N16 Fe6 N15 C86 177.9(8) . . . .
N27 Fe6 N15 C86 -89.3(8) . . . .
N28 Fe6 N15 C86 -8.3(8) . . . .
N25 Fe6 N15 C86 110.8(17) . . . .
N26 Fe6 N15 C86 91.8(8) . . . .
N16 Fe6 N15 C90 6.7(7) . . . .
N27 Fe6 N15 C90 99.6(7) . . . .
N28 Fe6 N15 C90 -179.4(7) . . . .
N25 Fe6 N15 C90 -60.4(19) . . . .
N26 Fe6 N15 C90 -79.4(7) . . . .
N15 Fe6 N16 C91 -4.1(7) . . . .
N27 Fe6 N16 C91 -92.1(7) . . . .
N28 Fe6 N16 C91 -57(3) . . . .
N25 Fe6 N16 C91 166.9(7) . . . .
N26 Fe6 N16 C91 87.0(7) . . . .
N15 Fe6 N16 C95 173.8(8) . . . .
N27 Fe6 N16 C95 85.8(8) . . . .
N28 Fe6 N16 C95 121(2) . . . .
N25 Fe6 N16 C95 -15.1(8) . . . .
N26 Fe6 N16 C95 -95.1(8) . . . .
N2 Fe1 N17 C96 -177.8(12) . . . .
N18 Fe1 N17 C96 168.2(9) . . . .
N1 Fe1 N17 C96 -117.2(9) . . . .
Cl7 Fe1 N17 C96 -21.8(9) . . . .
Cl8 Fe1 N17 C96 77.6(8) . . . .
N2 Fe1 N17 C100 19.3(19) . . . .
N18 Fe1 N17 C100 5.3(7) . . . .
N1 Fe1 N17 C100 80.0(8) . . . .
Cl7 Fe1 N17 C100 175.4(7) . . . .
Cl8 Fe1 N17 C100 -85.3(7) . . . .
N2 Fe1 N18 C101 -179.1(9) . . . .
N17 Fe1 N18 C101 -2.4(8) . . . .
N1 Fe1 N18 C101 -104.9(9) . . . .
Cl7 Fe1 N18 C101 -45.5(17) . . . .
Cl8 Fe1 N18 C101 88.7(9) . . . .
N2 Fe1 N18 C102 -1.9(9) . . . .
N17 Fe1 N18 C102 174.8(9) . . . .
N1 Fe1 N18 C102 72.3(9) . . . .
Cl7 Fe1 N18 C102 131.7(11) . . . .
Cl8 Fe1 N18 C102 -94.2(8) . . . .
N10 Fe4 N19 C116 168.6(7) . . . .
N9 Fe4 N19 C116 88.0(7) . . . .
N20 Fe4 N19 C116 -9.0(6) . . . .
N30 Fe4 N19 C116 86(11) . . . .
N29 Fe4 N19 C116 -94.5(7) . . . .
N10 Fe4 N19 C109 4.9(7) . . . .
N9 Fe4 N19 C109 -75.6(7) . . . .
N20 Fe4 N19 C109 -172.6(7) . . . .
N30 Fe4 N19 C109 -78(11) . . . .
N29 Fe4 N19 C109 101.9(7) . . . .
N3 Fe5 N21 C122 163.6(16) . . . .
N22 Fe5 N21 C122 -159.2(8) . . . .
N4 Fe5 N21 C122 113.2(8) . . . .
N24 Fe5 N21 C122 -58.6(8) . . . .
N23 Fe5 N21 C122 21.7(8) . . . .
N3 Fe5 N21 C126 -24(2) . . . .
N22 Fe5 N21 C126 13.4(6) . . . .
N4 Fe5 N21 C126 -74.3(6) . . . .
N24 Fe5 N21 C126 113.9(6) . . . .
N23 Fe5 N21 C126 -165.8(6) . . . .
N3 Fe5 N22 C127 158.5(6) . . . .
N21 Fe5 N22 C127 -16.1(6) . . . .
N4 Fe5 N22 C127 77.5(6) . . . .
N24 Fe5 N22 C127 -104.5(6) . . . .
N23 Fe5 N22 C127 139(11) . . . .
N3 Fe5 N22 C128 -9.1(8) . . . .
N21 Fe5 N22 C128 176.4(8) . . . .
N4 Fe5 N22 C128 -90.1(8) . . . .
N24 Fe5 N22 C128 87.9(8) . . . .
N23 Fe5 N22 C128 -29(11) . . . .
N3 Fe5 N23 C142 81.1(6) . . . .
N21 Fe5 N23 C142 -104.5(6) . . . .
N22 Fe5 N23 C142 101(11) . . . .
N4 Fe5 N23 C142 162.0(6) . . . .
N24 Fe5 N23 C142 -16.2(6) . . . .
N3 Fe5 N23 C135 -83.8(7) . . . .
N21 Fe5 N23 C135 90.6(7) . . . .
N22 Fe5 N23 C135 -64(11) . . . .
N4 Fe5 N23 C135 -2.9(7) . . . .
N24 Fe5 N23 C135 178.9(7) . . . .
N15 Fe6 N26 C153 162.6(7) . . . .
N16 Fe6 N26 C153 82.1(7) . . . .
N27 Fe6 N26 C153 118(14) . . . .
N28 Fe6 N26 C153 -102.5(6) . . . .
N25 Fe6 N26 C153 -14.2(6) . . . .
N15 Fe6 N26 C154 -3.5(7) . . . .
N16 Fe6 N26 C154 -84.0(7) . . . .
N27 Fe6 N26 C154 -48(15) . . . .
N28 Fe6 N26 C154 91.4(7) . . . .
N25 Fe6 N26 C154 179.7(7) . . . .
N15 Fe6 N27 C168 80.8(7) . . . .
N16 Fe6 N27 C168 161.3(7) . . . .
N28 Fe6 N27 C168 -14.2(7) . . . .
N25 Fe6 N27 C168 -102.6(7) . . . .
N26 Fe6 N27 C168 125(14) . . . .
N15 Fe6 N27 C161 -87.7(8) . . . .
N16 Fe6 N27 C161 -7.3(8) . . . .
N28 Fe6 N27 C161 177.3(8) . . . .
N25 Fe6 N27 C161 88.9(8) . . . .
N26 Fe6 N27 C161 -43(15) . . . .
N15 Fe6 N28 C169 -72.3(7) . . . .
N16 Fe6 N28 C169 -20(3) . . . .
N27 Fe6 N28 C169 15.4(6) . . . .
N25 Fe6 N28 C169 116.1(6) . . . .
N26 Fe6 N28 C169 -163.6(6) . . . .
N15 Fe6 N28 C173 107.1(8) . . . .
N16 Fe6 N28 C173 159(2) . . . .
N27 Fe6 N28 C173 -165.2(8) . . . .
N25 Fe6 N28 C173 -64.5(8) . . . .
N26 Fe6 N28 C173 15.8(8) . . . .
N10 Fe4 N30 C179 84.8(6) . . . .
N9 Fe4 N30 C179 165.4(6) . . . .
N19 Fe4 N30 C179 168(47) . . . .
N20 Fe4 N30 C179 -97.9(6) . . . .
N29 Fe4 N30 C179 -12.1(6) . . . .
N10 Fe4 N30 C180 -79.1(7) . . . .
N9 Fe4 N30 C180 1.5(7) . . . .
N19 Fe4 N30 C180 4(11) . . . .
N20 Fe4 N30 C180 98.2(6) . . . .
N29 Fe4 N30 C180 -176.0(7) . . . .
C8 N1 C1 C2 30.3(15) . . . .
Fe1 N1 C1 C2 -142.5(7) . . . .
C8 N1 C1 C6 -146.0(11) . . . .
Fe1 N1 C1 C6 41.2(12) . . . .
C6 C1 C2 C3 0.0 . . . .
N1 C1 C2 C3 -176.1(11) . . . .
C1 C2 C3 C4 0.0 . . . .
C2 C3 C4 C5 0.0 . . . .
C2 C3 C4 C7 174.9(15) . . . .
C3 C4 C5 C6 0.0 . . . .
C7 C4 C5 C6 -175.0(15) . . . .
C4 C5 C6 C1 0.0 . . . .
C2 C1 C6 C5 0.0 . . . .
N1 C1 C6 C5 176.6(10) . . . .
C1 N1 C8 C9 172.3(11) . . . .
Fe1 N1 C8 C9 -13.5(17) . . . .
C13 N2 C9 C10 7.7(16) . . . .
Fe1 N2 C9 C10 -173.5(10) . . . .
C13 N2 C9 C8 -171.7(10) . . . .
Fe1 N2 C9 C8 7.1(13) . . . .
N1 C8 C9 C10 -174.3(14) . . . .
N1 C8 C9 N2 5.1(18) . . . .
N2 C9 C10 C11 -6.4(19) . . . .
C8 C9 C10 C11 172.9(13) . . . .
C9 C10 C11 C12 -2.2(19) . . . .
C10 C11 C12 C13 8.9(17) . . . .
C10 C11 C12 C15 -169.3(11) . . . .
C9 N2 C13 C12 -0.7(15) . . . .
Fe1 N2 C13 C12 -179.3(8) . . . .
C11 C12 C13 N2 -7.7(17) . . . .
C15 C12 C13 N2 170.7(9) . . . .
N21 Fe5 N3 C14 124.4(18) . . . .
N22 Fe5 N3 C14 87.6(4) . . . .
N4 Fe5 N3 C14 175.5(4) . . . .
N24 Fe5 N3 C14 -13.0(4) . . . .
N23 Fe5 N3 C14 -93.0(4) . . . .
N21 Fe5 N3 C18 -48(2) . . . .
N22 Fe5 N3 C18 -84.6(4) . . . .
N4 Fe5 N3 C18 3.4(4) . . . .
N24 Fe5 N3 C18 174.8(4) . . . .
N23 Fe5 N3 C18 94.8(4) . . . .
C18 N3 C14 C15 0.0 . . . .
Fe5 N3 C14 C15 -171.9(5) . . . .
N3 C14 C15 C16 0.0 . . . .
N3 C14 C15 C12 -179.6(8) . . . .
C11 C12 C15 C14 149.9(9) . . . .
C13 C12 C15 C14 -28.4(12) . . . .
C11 C12 C15 C16 -29.7(14) . . . .
C13 C12 C15 C16 152.1(8) . . . .
C14 C15 C16 C17 0.0 . . . .
C12 C15 C16 C17 179.5(8) . . . .
C15 C16 C17 C18 0.0 . . . .
C16 C17 C18 N3 0.0 . . . .
C16 C17 C18 C19 177.5(8) . . . .
C14 N3 C18 C17 0.0 . . . .
Fe5 N3 C18 C17 172.5(4) . . . .
C14 N3 C18 C19 -177.8(7) . . . .
Fe5 N3 C18 C19 -5.3(7) . . . .
C23 N4 C19 C20 -4.2(14) . . . .
Fe5 N4 C19 C20 172.3(8) . . . .
C23 N4 C19 C18 -178.5(8) . . . .
Fe5 N4 C19 C18 -2.0(11) . . . .
C17 C18 C19 N4 -172.9(6) . . . .
N3 C18 C19 N4 4.7(11) . . . .
C17 C18 C19 C20 13.1(14) . . . .
N3 C18 C19 C20 -169.3(9) . . . .
N4 C19 C20 C21 2.9(17) . . . .
C18 C19 C20 C21 176.6(10) . . . .
C19 C20 C21 C22 -1.2(17) . . . .
C20 C21 C22 C23 1.1(15) . . . .
C20 C21 C22 C25 -176.9(10) . . . .
C19 N4 C23 C22 4.2(13) . . . .
Fe5 N4 C23 C22 -171.9(7) . . . .
C21 C22 C23 N4 -2.6(14) . . . .
C25 C22 C23 N4 175.5(8) . . . .
C28 N5 C24 C25 0.9(13) . . . .
Fe3 N5 C24 C25 -177.9(7) . . . .
N5 C24 C25 C26 -4.8(14) . . . .
N5 C24 C25 C22 176.5(8) . . . .
C23 C22 C25 C26 153.1(9) . . . .
C21 C22 C25 C26 -28.9(15) . . . .
C23 C22 C25 C24 -28.3(13) . . . .
C21 C22 C25 C24 149.7(10) . . . .
C24 C25 C26 C27 5.9(13) . . . .
C22 C25 C26 C27 -175.4(9) . . . .
C25 C26 C27 C28 -3.8(14) . . . .
C24 N5 C28 C27 1.5(13) . . . .
Fe3 N5 C28 C27 -179.6(7) . . . .
C24 N5 C28 C29 -176.6(8) . . . .
Fe3 N5 C28 C29 2.3(10) . . . .
C26 C27 C28 N5 0.0(14) . . . .
C26 C27 C28 C29 177.9(9) . . . .
C30 N6 C29 C28 -173.2(8) . . . .
Fe3 N6 C29 C28 -7.8(11) . . . .
N5 C28 C29 N6 4.0(13) . . . .
C27 C28 C29 N6 -174.0(9) . . . .
C29 N6 C30 C31 40.6(11) . . . .
Fe3 N6 C30 C31 -123.4(6) . . . .
C29 N6 C30 C35 -144.4(8) . . . .
Fe3 N6 C30 C35 51.6(8) . . . .
C35 C30 C31 C32 0.0 . . . .
N6 C30 C31 C32 174.9(7) . . . .
C30 C31 C32 C33 0.0 . . . .
C31 C32 C33 C34 0.0 . . . .
C31 C32 C33 C36 -178.7(12) . . . .
C32 C33 C34 C35 0.0 . . . .
C36 C33 C34 C35 178.7(12) . . . .
C33 C34 C35 C30 0.0 . . . .
C31 C30 C35 C34 0.0 . . . .
N6 C30 C35 C34 -175.1(7) . . . .
C44 N7 C37 C38 25.5(15) . . . .
Fe3 N7 C37 C38 -136.2(9) . . . .
C44 N7 C37 C42 -154.3(10) . . . .
Fe3 N7 C37 C42 44.0(11) . . . .
C42 C37 C38 C39 -2.2(15) . . . .
N7 C37 C38 C39 178.0(9) . . . .
C37 C38 C39 C40 0.0(17) . . . .
C38 C39 C40 C41 1.0(16) . . . .
C38 C39 C40 C43 -177.1(10) . . . .
C39 C40 C41 C42 0.2(15) . . . .
C43 C40 C41 C42 178.4(9) . . . .
C40 C41 C42 C37 -2.5(15) . . . .
C38 C37 C42 C41 3.5(14) . . . .
N7 C37 C42 C41 -176.7(9) . . . .
C37 N7 C44 C45 -175.7(9) . . . .
Fe3 N7 C44 C45 -11.8(13) . . . .
C49 N8 C45 C46 2.1(15) . . . .
Fe3 N8 C45 C46 177.2(8) . . . .
C49 N8 C45 C44 -176.8(9) . . . .
Fe3 N8 C45 C44 -1.8(11) . . . .
N7 C44 C45 N8 9.7(15) . . . .
N7 C44 C45 C46 -169.2(11) . . . .
N8 C45 C46 C47 -2.8(17) . . . .
C44 C45 C46 C47 176.0(11) . . . .
C45 C46 C47 C48 0.1(17) . . . .
C46 C47 C48 C49 3.0(15) . . . .
C46 C47 C48 C51 -174.4(10) . . . .
C45 N8 C49 C48 1.3(14) . . . .
Fe3 N8 C49 C48 -173.5(7) . . . .
C47 C48 C49 N8 -3.9(14) . . . .
C51 C48 C49 N8 173.6(9) . . . .
C54 N9 C50 C51 -3.6(14) . . . .
Fe4 N9 C50 C51 -179.1(7) . . . .
N9 C50 C51 C52 2.6(15) . . . .
N9 C50 C51 C48 -179.9(9) . . . .
C49 C48 C51 C50 -34.2(13) . . . .
C47 C48 C51 C50 143.2(10) . . . .
C49 C48 C51 C52 143.2(10) . . . .
C47 C48 C51 C52 -39.5(15) . . . .
C50 C51 C52 C53 -1.8(15) . . . .
C48 C51 C52 C53 -179.1(10) . . . .
C51 C52 C53 C54 2.2(17) . . . .
C52 C53 C54 N9 -3.2(17) . . . .
C52 C53 C54 C55 177.9(11) . . . .
C50 N9 C54 C53 3.7(14) . . . .
Fe4 N9 C54 C53 179.7(8) . . . .
C50 N9 C54 C55 -177.2(8) . . . .
Fe4 N9 C54 C55 -1.2(11) . . . .
C59 N10 C55 C56 -0.5(14) . . . .
Fe4 N10 C55 C56 175.9(8) . . . .
C59 N10 C55 C54 179.7(9) . . . .
Fe4 N10 C55 C54 -3.8(11) . . . .
C53 C54 C55 N10 -177.8(10) . . . .
N9 C54 C55 N10 3.3(13) . . . .
C53 C54 C55 C56 2.5(18) . . . .
N9 C54 C55 C56 -176.5(10) . . . .
N10 C55 C56 C57 -3.6(17) . . . .
C54 C55 C56 C57 176.1(11) . . . .
C55 C56 C57 C58 2.2(18) . . . .
C56 C57 C58 C59 3.0(15) . . . .
C56 C57 C58 C61 178.7(10) . . . .
C55 N10 C59 C58 6.3(14) . . . .
Fe4 N10 C59 C58 -169.8(7) . . . .
C57 C58 C59 N10 -7.5(14) . . . .
C61 C58 C59 N10 176.6(9) . . . .
C64 N11 C60 C61 2.1(14) . . . .
Fe2 N11 C60 C61 179.9(7) . . . .
N11 C60 C61 C62 -8.0(15) . . . .
N11 C60 C61 C58 175.0(9) . . . .
C59 C58 C61 C62 149.1(10) . . . .
C57 C58 C61 C62 -26.5(17) . . . .
C59 C58 C61 C60 -34.2(13) . . . .
C57 C58 C61 C60 150.2(10) . . . .
C60 C61 C62 C63 6.9(15) . . . .
C58 C61 C62 C63 -176.3(10) . . . .
C61 C62 C63 C64 -0.5(17) . . . .
C60 N11 C64 C63 4.8(14) . . . .
Fe2 N11 C64 C63 -173.1(8) . . . .
C60 N11 C64 C65 -174.1(9) . . . .
Fe2 N11 C64 C65 8.0(11) . . . .
C62 C63 C64 N11 -5.7(17) . . . .
C62 C63 C64 C65 173.1(11) . . . .
C66 N12 C65 C64 -178.5(9) . . . .
Fe2 N12 C65 C64 -10.7(12) . . . .
N11 C64 C65 N12 2.6(14) . . . .
C63 C64 C65 N12 -176.3(10) . . . .
C65 N12 C66 C71 -156.8(10) . . . .
Fe2 N12 C66 C71 37.2(13) . . . .
C65 N12 C66 C67 24.5(16) . . . .
Fe2 N12 C66 C67 -141.4(9) . . . .
C71 C66 C67 C68 -0.2(18) . . . .
N12 C66 C67 C68 178.4(11) . . . .
C66 C67 C68 C69 -1(2) . . . .
C67 C68 C69 C70 3(2) . . . .
C67 C68 C69 C72 178.4(14) . . . .
C68 C69 C70 C71 -3.3(19) . . . .
C72 C69 C70 C71 -179.0(12) . . . .
C67 C66 C71 C70 -0.6(17) . . . .
N12 C66 C71 C70 -179.3(10) . . . .
C69 C70 C71 C66 2.5(18) . . . .
C80 N13 C73 C74 -137.0(9) . . . .
Fe2 N13 C73 C74 55.1(9) . . . .
C80 N13 C73 C78 45.8(12) . . . .
Fe2 N13 C73 C78 -122.1(6) . . . .
C78 C73 C74 C75 0.0 . . . .
N13 C73 C74 C75 -177.2(8) . . . .
C73 C74 C75 C76 0.0 . . . .
C74 C75 C76 C77 0.0 . . . .
C74 C75 C76 C79 -176.4(11) . . . .
C75 C76 C77 C78 0.0 . . . .
C79 C76 C77 C78 176.4(11) . . . .
C76 C77 C78 C73 0.0 . . . .
C74 C73 C78 C77 0.0 . . . .
N13 C73 C78 C77 177.2(8) . . . .
C73 N13 C80 C81 -175.1(9) . . . .
Fe2 N13 C80 C81 -6.2(12) . . . .
C85 N14 C81 C82 2.3(14) . . . .
Fe2 N14 C81 C82 -179.4(7) . . . .
C85 N14 C81 C80 -175.4(9) . . . .
Fe2 N14 C81 C80 2.9(12) . . . .
N13 C80 C81 N14 2.4(14) . . . .
N13 C80 C81 C82 -175.2(10) . . . .
N14 C81 C82 C83 -0.6(15) . . . .
C80 C81 C82 C83 177.0(10) . . . .
C81 C82 C83 C84 -2.4(15) . . . .
C82 C83 C84 C85 3.6(14) . . . .
C82 C83 C84 C87 -176.2(9) . . . .
C81 N14 C85 C84 -1.0(14) . . . .
Fe2 N14 C85 C84 -179.2(7) . . . .
C83 C84 C85 N14 -2.0(14) . . . .
C87 C84 C85 N14 177.9(9) . . . .
C90 N15 C86 C87 3.1(14) . . . .
Fe6 N15 C86 C87 -168.0(7) . . . .
N15 C86 C87 C88 -3.7(15) . . . .
N15 C86 C87 C84 173.6(9) . . . .
C83 C84 C87 C88 -38.1(14) . . . .
C85 C84 C87 C88 142.0(10) . . . .
C83 C84 C87 C86 144.7(10) . . . .
C85 C84 C87 C86 -35.2(13) . . . .
C86 C87 C88 C89 0.6(14) . . . .
C84 C87 C88 C89 -176.6(9) . . . .
C87 C88 C89 C90 2.7(14) . . . .
C86 N15 C90 C89 0.5(14) . . . .
Fe6 N15 C90 C89 172.6(8) . . . .
C86 N15 C90 C91 -180.0(8) . . . .
Fe6 N15 C90 C91 -7.9(10) . . . .
C88 C89 C90 N15 -3.4(15) . . . .
C88 C89 C90 C91 177.1(9) . . . .
C95 N16 C91 C92 0.9(14) . . . .
Fe6 N16 C91 C92 178.9(7) . . . .
C95 N16 C91 C90 -177.0(8) . . . .
Fe6 N16 C91 C90 1.1(10) . . . .
N15 C90 C91 N16 4.4(12) . . . .
C89 C90 C91 N16 -176.1(9) . . . .
N15 C90 C91 C92 -173.4(9) . . . .
C89 C90 C91 C92 6.1(16) . . . .
N16 C91 C92 C93 0.3(15) . . . .
C90 C91 C92 C93 177.9(10) . . . .
C91 C92 C93 C94 -2.8(16) . . . .
C92 C93 C94 C95 4.0(16) . . . .
C92 C93 C94 C97 -177.4(10) . . . .
C91 N16 C95 C94 0.4(14) . . . .
Fe6 N16 C95 C94 -177.5(7) . . . .
C93 C94 C95 N16 -2.8(15) . . . .
C97 C94 C95 N16 178.5(9) . . . .
C100 N17 C96 C97 -0.2(16) . . . .
Fe1 N17 C96 C97 -162.9(8) . . . .
N17 C96 C97 C98 -3.3(16) . . . .
N17 C96 C97 C94 175.7(10) . . . .
C93 C94 C97 C96 146.5(11) . . . .
C95 C94 C97 C96 -35.0(14) . . . .
C93 C94 C97 C98 -34.6(16) . . . .
C95 C94 C97 C98 144.0(10) . . . .
C96 C97 C98 C99 3.9(15) . . . .
C94 C97 C98 C99 -175.1(10) . . . .
C97 C98 C99 C100 -1.3(17) . . . .
C98 C99 C100 N17 -2.3(18) . . . .
C98 C99 C100 C101 171.1(10) . . . .
C96 N17 C100 C99 3.1(16) . . . .
Fe1 N17 C100 C99 167.1(9) . . . .
C96 N17 C100 C101 -171.1(9) . . . .
Fe1 N17 C100 C101 -7.1(11) . . . .
C102 N18 C101 C100 -178.0(9) . . . .
Fe1 N18 C101 C100 -0.7(14) . . . .
C99 C100 C101 N18 -168.8(12) . . . .
N17 C100 C101 N18 5.2(16) . . . .
C101 N18 C102 C103 -123.0(11) . . . .
Fe1 N18 C102 C103 60.0(10) . . . .
C101 N18 C102 C107 58.3(14) . . . .
Fe1 N18 C102 C107 -118.6(8) . . . .
C107 C102 C103 C104 0.0 . . . .
N18 C102 C103 C104 -178.7(9) . . . .
C102 C103 C104 C105 0.0 . . . .
C103 C104 C105 C106 0.0 . . . .
C103 C104 C105 C108 177.7(16) . . . .
C104 C105 C106 C107 0.0 . . . .
C108 C105 C106 C107 -177.7(16) . . . .
C105 C106 C107 C102 0.0 . . . .
C103 C102 C107 C106 0.0 . . . .
N18 C102 C107 C106 178.6(10) . . . .
C116 N19 C109 C110 120.6(10) . . . .
Fe4 N19 C109 C110 -75.6(11) . . . .
C116 N19 C109 C114 -62.5(11) . . . .
Fe4 N19 C109 C114 101.3(9) . . . .
C114 C109 C110 C111 -0.6(15) . . . .
N19 C109 C110 C111 176.2(9) . . . .
C109 C110 C111 C112 -1.1(17) . . . .
C110 C111 C112 C113 2.1(18) . . . .
C110 C111 C112 C115 179.8(11) . . . .
C111 C112 C113 C114 -1.4(19) . . . .
C115 C112 C113 C114 -179.2(11) . . . .
C112 C113 C114 C109 -0.3(17) . . . .
C110 C109 C114 C113 1.3(15) . . . .
N19 C109 C114 C113 -175.7(9) . . . .
C109 N19 C116 C117 172.6(7) . . . .
Fe4 N19 C116 C117 7.5(10) . . . .
N10 Fe4 N20 C117 -8(2) . . . .
N9 Fe4 N20 C117 -76.9(3) . . . .
N19 Fe4 N20 C117 8.3(3) . . . .
N30 Fe4 N20 C117 -169.9(4) . . . .
N29 Fe4 N20 C117 109.8(3) . . . .
N10 Fe4 N20 C121 170.2(18) . . . .
N9 Fe4 N20 C121 100.9(4) . . . .
N19 Fe4 N20 C121 -173.8(4) . . . .
N30 Fe4 N20 C121 8.0(4) . . . .
N29 Fe4 N20 C121 -72.3(4) . . . .
C121 N20 C117 C118 0.0 . . . .
Fe4 N20 C117 C118 178.0(4) . . . .
C121 N20 C117 C116 174.9(6) . . . .
Fe4 N20 C117 C116 -7.1(6) . . . .
N19 C116 C117 C118 174.5(6) . . . .
N19 C116 C117 N20 -0.1(9) . . . .
N20 C117 C118 C119 0.0 . . . .
C116 C117 C118 C119 -174.3(7) . . . .
C117 C118 C119 C120 0.0 . . . .
C118 C119 C120 C121 0.0 . . . .
C118 C119 C120 C123 171.6(7) . . . .
C119 C120 C121 N20 0.0 . . . .
C123 C120 C121 N20 -172.0(6) . . . .
C117 N20 C121 C120 0.0 . . . .
Fe4 N20 C121 C120 -177.7(4) . . . .
C126 N21 C122 C123 7.7(13) . . . .
Fe5 N21 C122 C123 179.9(7) . . . .
N21 C122 C123 C124 0.9(14) . . . .
N21 C122 C123 C120 -173.9(8) . . . .
C121 C120 C123 C122 153.0(7) . . . .
C119 C120 C123 C122 -18.8(11) . . . .
C121 C120 C123 C124 -21.8(10) . . . .
C119 C120 C123 C124 166.4(7) . . . .
C122 C123 C124 C125 -6.1(13) . . . .
C120 C123 C124 C125 168.8(8) . . . .
C123 C124 C125 C126 2.5(14) . . . .
C122 N21 C126 C125 -11.3(12) . . . .
Fe5 N21 C126 C125 175.1(7) . . . .
C122 N21 C126 C127 164.5(8) . . . .
Fe5 N21 C126 C127 -9.1(9) . . . .
C124 C125 C126 N21 6.4(14) . . . .
C124 C125 C126 C127 -169.0(9) . . . .
C128 N22 C127 C126 -175.4(8) . . . .
Fe5 N22 C127 C126 15.4(10) . . . .
N21 C126 C127 N22 -4.2(12) . . . .
C125 C126 C127 N22 171.5(8) . . . .
C127 N22 C128 C133 -55.5(12) . . . .
Fe5 N22 C128 C133 111.7(9) . . . .
C127 N22 C128 C129 123.6(9) . . . .
Fe5 N22 C128 C129 -69.1(11) . . . .
C133 C128 C129 C130 -0.4(14) . . . .
N22 C128 C129 C130 -179.5(8) . . . .
C128 C129 C130 C131 -1.7(15) . . . .
C129 C130 C131 C132 2.2(16) . . . .
C129 C130 C131 C134 -178.6(10) . . . .
C130 C131 C132 C133 -0.8(16) . . . .
C134 C131 C132 C133 179.9(11) . . . .
C129 C128 C133 C132 1.7(15) . . . .
N22 C128 C133 C132 -179.2(9) . . . .
C131 C132 C133 C128 -1.1(16) . . . .
C142 N23 C135 C136 119.4(10) . . . .
Fe5 N23 C135 C136 -76.6(11) . . . .
C142 N23 C135 C140 -60.3(12) . . . .
Fe5 N23 C135 C140 103.7(10) . . . .
C140 C135 C136 C137 -1.5(15) . . . .
N23 C135 C136 C137 178.8(9) . . . .
C135 C136 C137 C138 1.8(15) . . . .
C136 C137 C138 C139 -2.0(16) . . . .
C136 C137 C138 C141 -177.5(10) . . . .
C137 C138 C139 C140 1.9(17) . . . .
C141 C138 C139 C140 177.5(11) . . . .
C136 C135 C140 C139 1.5(16) . . . .
N23 C135 C140 C139 -178.8(10) . . . .
C138 C139 C140 C135 -1.8(18) . . . .
C135 N23 C142 C143 -179.4(7) . . . .
Fe5 N23 C142 C143 14.5(10) . . . .
N3 Fe5 N24 C143 -70.5(3) . . . .
N21 Fe5 N24 C143 115.5(3) . . . .
N22 Fe5 N24 C143 -163.1(3) . . . .
N4 Fe5 N24 C143 3(2) . . . .
N23 Fe5 N24 C143 15.1(3) . . . .
N3 Fe5 N24 C147 105.5(4) . . . .
N21 Fe5 N24 C147 -68.4(4) . . . .
N22 Fe5 N24 C147 12.9(4) . . . .
N4 Fe5 N24 C147 180(100) . . . .
N23 Fe5 N24 C147 -168.8(4) . . . .
C147 N24 C143 C144 0.0 . . . .
Fe5 N24 C143 C144 176.4(4) . . . .
C147 N24 C143 C142 171.6(6) . . . .
Fe5 N24 C143 C142 -12.0(5) . . . .
N23 C142 C143 N24 -1.8(10) . . . .
N23 C142 C143 C144 169.1(6) . . . .
N24 C143 C144 C145 0.0 . . . .
C142 C143 C144 C145 -170.3(7) . . . .
C143 C144 C145 C146 0.0 . . . .
C144 C145 C146 C147 0.0 . . . .
C144 C145 C146 C149 176.0(6) . . . .
C145 C146 C147 N24 0.0 . . . .
C149 C146 C147 N24 -176.2(5) . . . .
C143 N24 C147 C146 0.0 . . . .
Fe5 N24 C147 C146 -175.8(4) . . . .
N15 Fe6 N25 C148 171.9(16) . . . .
N16 Fe6 N25 C148 105.9(4) . . . .
N27 Fe6 N25 C148 12.3(4) . . . .
N28 Fe6 N25 C148 -68.7(4) . . . .
N26 Fe6 N25 C148 -168.8(4) . . . .
N15 Fe6 N25 C152 -4.0(18) . . . .
N16 Fe6 N25 C152 -69.9(3) . . . .
N27 Fe6 N25 C152 -163.6(3) . . . .
N28 Fe6 N25 C152 115.4(3) . . . .
N26 Fe6 N25 C152 15.3(3) . . . .
C152 N25 C148 C149 0.0 . . . .
Fe6 N25 C148 C149 -175.6(4) . . . .
N25 C148 C149 C150 0.0 . . . .
N25 C148 C149 C146 -172.2(6) . . . .
C145 C146 C149 C148 -29.0(6) . . . .
C147 C146 C149 C148 147.2(3) . . . .
C145 C146 C149 C150 158.9(3) . . . .
C147 C146 C149 C150 -25.0(6) . . . .
C148 C149 C150 C151 0.0 . . . .
C146 C149 C150 C151 172.0(6) . . . .
C149 C150 C151 C152 0.0 . . . .
C150 C151 C152 N25 0.0 . . . .
C150 C151 C152 C153 -168.4(7) . . . .
C148 N25 C152 C151 0.0 . . . .
Fe6 N25 C152 C151 176.2(3) . . . .
C148 N25 C152 C153 169.6(6) . . . .
Fe6 N25 C152 C153 -14.2(6) . . . .
C154 N26 C153 C152 177.7(7) . . . .
Fe6 N26 C153 C152 10.6(10) . . . .
C151 C152 C153 N26 171.4(6) . . . .
N25 C152 C153 N26 2.4(10) . . . .
C153 N26 C154 C159 121.0(10) . . . .
Fe6 N26 C154 C159 -73.6(11) . . . .
C153 N26 C154 C155 -59.5(12) . . . .
Fe6 N26 C154 C155 105.8(10) . . . .
C159 C154 C155 C156 2.8(16) . . . .
N26 C154 C155 C156 -176.7(10) . . . .
C154 C155 C156 C157 -2.3(17) . . . .
C155 C156 C157 C158 0.6(16) . . . .
C155 C156 C157 C160 -179.4(10) . . . .
C156 C157 C158 C159 0.5(16) . . . .
C160 C157 C158 C159 -179.5(10) . . . .
C157 C158 C159 C154 0.1(16) . . . .
C155 C154 C159 C158 -1.7(15) . . . .
N26 C154 C159 C158 177.8(9) . . . .
C168 N27 C161 C162 113.9(11) . . . .
Fe6 N27 C161 C162 -77.8(12) . . . .
C168 N27 C161 C166 -66.1(12) . . . .
Fe6 N27 C161 C166 102.3(10) . . . .
C166 C161 C162 C163 4.2(17) . . . .
N27 C161 C162 C163 -175.8(11) . . . .
C161 C162 C163 C164 0.6(19) . . . .
C162 C163 C164 C165 -6(2) . . . .
C162 C163 C164 C167 179.3(14) . . . .
C163 C164 C165 C166 7(2) . . . .
C167 C164 C165 C166 -178.3(14) . . . .
C164 C165 C166 C161 -2(2) . . . .
C162 C161 C166 C165 -3.3(17) . . . .
N27 C161 C166 C165 176.6(11) . . . .
C161 N27 C168 C169 179.9(8) . . . .
Fe6 N27 C168 C169 10.1(10) . . . .
C173 N28 C169 C170 -3.0(14) . . . .
Fe6 N28 C169 C170 176.4(7) . . . .
C173 N28 C169 C168 166.0(8) . . . .
Fe6 N28 C169 C168 -14.6(10) . . . .
N27 C168 C169 N28 3.3(12) . . . .
N27 C168 C169 C170 172.4(9) . . . .
N28 C169 C170 C171 -0.5(14) . . . .
C168 C169 C170 C171 -168.8(8) . . . .
C169 C170 C171 C172 6.6(14) . . . .
C170 C171 C172 C173 -8.8(13) . . . .
C170 C171 C172 C175 168.5(8) . . . .
C169 N28 C173 C172 0.4(14) . . . .
Fe6 N28 C173 C172 -178.9(7) . . . .
C171 C172 C173 N28 5.3(13) . . . .
C175 C172 C173 N28 -172.0(8) . . . .
N10 Fe4 N29 C174 102.5(4) . . . .
N9 Fe4 N29 C174 171(2) . . . .
N19 Fe4 N29 C174 9.7(4) . . . .
N20 Fe4 N29 C174 -69.6(3) . . . .
N30 Fe4 N29 C174 -170.4(4) . . . .
N10 Fe4 N29 C178 -76.2(3) . . . .
N9 Fe4 N29 C178 -8(2) . . . .
N19 Fe4 N29 C178 -169.0(3) . . . .
N20 Fe4 N29 C178 111.7(3) . . . .
N30 Fe4 N29 C178 11.0(3) . . . .
C178 N29 C174 C175 0.0 . . . .
Fe4 N29 C174 C175 -178.5(4) . . . .
N29 C174 C175 C176 0.0 . . . .
N29 C174 C175 C172 -169.6(6) . . . .
C173 C172 C175 C176 -19.0(11) . . . .
C171 C172 C175 C176 163.9(7) . . . .
C173 C172 C175 C174 150.6(7) . . . .
C171 C172 C175 C174 -26.6(10) . . . .
C174 C175 C176 C177 0.0 . . . .
C172 C175 C176 C177 169.3(6) . . . .
C175 C176 C177 C178 0.0 . . . .
C176 C177 C178 N29 0.0 . . . .
C176 C177 C178 C179 -171.8(6) . . . .
C174 N29 C178 C177 0.0 . . . .
Fe4 N29 C178 C177 178.8(3) . . . .
C174 N29 C178 C179 172.6(6) . . . .
Fe4 N29 C178 C179 -8.6(5) . . . .
C180 N30 C179 C178 176.1(6) . . . .
Fe4 N30 C179 C178 10.8(9) . . . .
C177 C178 C179 N30 170.9(6) . . . .
N29 C178 C179 N30 -1.3(9) . . . .
C179 N30 C180 C181 -65.9(9) . . . .
Fe4 N30 C180 C181 97.5(7) . . . .
C179 N30 C180 C185 118.8(8) . . . .
Fe4 N30 C180 C185 -77.8(7) . . . .
C185 C180 C181 C182 0.0 . . . .
N30 C180 C181 C182 -175.4(8) . . . .
C180 C181 C182 C183 0.0 . . . .
C181 C182 C183 C184 0.0 . . . .
C181 C182 C183 C186 177.0(14) . . . .
C182 C183 C184 C185 0.0 . . . .
C186 C183 C184 C185 -176.9(15) . . . .
C183 C184 C185 C180 0.0 . . . .
C181 C180 C185 C184 0.0 . . . .
N30 C180 C185 C184 175.3(8) . . . .
