#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/54/1515443.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_1515443
loop_
_publ_author_name
'Hristova, Yana R.'
'Smulders, Maarten M. J.'
'Clegg, Jack K.'
'Breiner, Boris'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Selective anion binding by a “Chameleon” capsule with a
 dynamically reconfigurable exterior
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              638
_journal_paper_doi               10.1039/c0sc00495b
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety
;
C144 H108 Fe4 N24, 5(C2 H3 N), 7(C2 N O4 S2 F6), (C O3 S F3)
;
_chemical_formula_sum            'C169 H123 F45 Fe4 N36 O31 S10'
_chemical_formula_weight         4553.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.876(5)
_cell_length_b                   38.443(8)
_cell_length_c                   22.391(5)
_cell_measurement_reflns_used    96889
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     23065(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al. 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48613
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             9224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
PLATON (Spek, 2003)
;
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4972(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         28751
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1069
_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)+(0.1900P)²+0.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2794
_refine_ls_wR_factor_ref         0.3103
_reflns_number_gt                16997
_reflns_number_total             28751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00495b.txt
_cod_data_source_block           triflate
_cod_original_cell_volume        23064(8)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1515443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.804428(9) 0.005299(5) 0.021310(9) 0.10852(8) Uani 1 1 d G . .
C2 C 0.754913(9) -0.000659(7) 0.032140(13) 0.10852(8) Uani 1 1 d G . .
H2 H 0.7361 0.0171 0.0496 0.130 Uiso 1 1 calc R . .
C3 C 0.732885(11) -0.032554(8) 0.017439(18) 0.10852(8) Uani 1 1 d G . .
H3 H 0.6990 -0.0366 0.0248 0.130 Uiso 1 1 calc R . .
C4 C 0.760372(15) -0.058491(7) -0.008092(18) 0.10852(8) Uani 1 1 d G . .
H4 H 0.7453 -0.0803 -0.0181 0.130 Uiso 1 1 calc R . .
C5 C 0.809887(15) -0.052534(6) -0.018923(15) 0.10852(8) Uani 1 1 d G . .
H5 H 0.8287 -0.0703 -0.0364 0.130 Uiso 1 1 calc R . .
C6 C 0.831915(11) -0.020639(6) -0.004222(12) 0.10852(8) Uani 1 1 d G . .
H6 H 0.8658 -0.0166 -0.0116 0.130 Uiso 1 1 calc R . .
C7 C 0.834495(10) 0.047137(8) 0.091499(11) 0.04568(9) Uani 1 1 d . . .
H7 H 0.8319 0.0302 0.1221 0.055 Uiso 1 1 calc R . .
C8 C 0.855845(9) 0.082069(8) 0.104951(10) 0.03787(4) Uani 1 1 d . . .
C9 C 0.868687(9) 0.135313(8) 0.064837(11) 0.03787(4) Uani 1 1 d . . .
H9 H 0.8693 0.1497 0.0304 0.045 Uiso 1 1 calc R . .
C10 C 0.879386(9) 0.149977(8) 0.120724(11) 0.03787(4) Uani 1 1 d . . .
C11 C 0.876822(9) 0.126799(8) 0.169248(11) 0.03787(4) Uani 1 1 d . . .
H11 H 0.8814 0.1358 0.2088 0.045 Uiso 1 1 calc R . .
C12 C 0.868567(9) 0.094163(8) 0.162552(11) 0.03787(4) Uani 1 1 d . . .
H12 H 0.8711 0.0788 0.1958 0.045 Uiso 1 1 calc R . .
C13 C 0.884998(9) 0.187120(8) 0.126872(11) 0.03569(3) Uani 1 1 d . . .
C14 C 0.925557(9) 0.201636(8) 0.161534(10) 0.03569(3) Uani 1 1 d . . .
H14 H 0.9498 0.1858 0.1786 0.043 Uiso 1 1 calc R . .
C15 C 0.901082(9) 0.256038(8) 0.154319(11) 0.03569(3) Uani 1 1 d . . .
C16 C 0.857874(9) 0.245759(8) 0.119418(11) 0.03569(3) Uani 1 1 d . . .
H16 H 0.8348 0.2630 0.1044 0.043 Uiso 1 1 calc R . .
C17 C 0.848287(9) 0.211093(8) 0.106520(11) 0.03569(3) Uani 1 1 d . . .
H17 H 0.8182 0.2039 0.0849 0.043 Uiso 1 1 calc R . .
C18 C 0.907772(9) 0.290840(8) 0.178277(10) 0.03569(3) Uani 1 1 d . . .
H18 H 0.8833 0.3086 0.1723 0.043 Uiso 1 1 calc R . .
C19 C 0.964686(11) 0.328349(8) 0.229691(14) 0.05230(10) Uani 1 1 d . . .
C20 C 0.995497(14) 0.350783(10) 0.202755(16) 0.07071(13) Uani 1 1 d . . .
H20 H 1.0080 0.3441 0.1659 0.085 Uiso 1 1 calc R . .
C21 C 1.009668(14) 0.383888(11) 0.22769(2) 0.08692(15) Uani 1 1 d . . .
H21 H 1.0269 0.4009 0.2065 0.104 Uiso 1 1 calc R . .
C22 C 0.996252(12) 0.388870(13) 0.284554(18) 0.09817(17) Uani 1 1 d . . .
H22 H 1.0108 0.4083 0.3056 0.118 Uiso 1 1 calc R . .
C23 C 0.967209(13) 0.370848(11) 0.311829(17) 0.09890(14) Uani 1 1 d . . .
H23 H 0.9565 0.3788 0.3490 0.119 Uiso 1 1 calc R . .
C24 C 0.950548(11) 0.339933(11) 0.289036(15) 0.07725(13) Uani 1 1 d . . .
H24 H 0.9297 0.3257 0.3112 0.093 Uiso 1 1 calc R . .
C25 C 0.725482(5) 0.088220(4) 0.028972(7) 0.03128(7) Uani 1 1 d GU . .
C26 C 0.728557(7) 0.088685(6) 0.091222(7) 0.07661(14) Uani 1 1 d G . .
H26 H 0.7572 0.0982 0.1129 0.092 Uiso 1 1 calc R . .
C27 C 0.689788(9) 0.075213(9) 0.121772(9) 0.08784(7) Uani 1 1 d G . .
H27 H 0.6919 0.0755 0.1643 0.105 Uiso 1 1 calc R . .
C28 C 0.647943(9) 0.061275(9) 0.090072(13) 0.08784(7) Uani 1 1 d G . .
H28 H 0.6214 0.0521 0.1110 0.105 Uiso 1 1 calc R . .
C29 C 0.644868(7) 0.060809(8) 0.027822(13) 0.08784(7) Uani 1 1 d G . .
H29 H 0.6163 0.0513 0.0062 0.105 Uiso 1 1 calc R . .
C30 C 0.683636(6) 0.074281(6) -0.002729(9) 0.08784(7) Uani 1 1 d G . .
H30 H 0.6815 0.0740 -0.0453 0.105 Uiso 1 1 calc R . .
C31 C 0.757559(10) 0.133953(8) -0.027472(12) 0.04448(4) Uani 1 1 d . . .
H31 H 0.7295 0.1482 -0.0210 0.053 Uiso 1 1 calc R . .
C32 C 0.797982(10) 0.145366(9) -0.060539(12) 0.04448(4) Uani 1 1 d . . .
C33 C 0.871475(10) 0.131517(8) -0.104662(12) 0.04448(4) Uani 1 1 d . . .
H33 H 0.8972 0.1152 -0.1106 0.053 Uiso 1 1 calc R . .
C34 C 0.871704(10) 0.163702(9) -0.131917(12) 0.04448(4) Uani 1 1 d . . .
C35 C 0.838459(10) 0.189141(9) -0.116098(12) 0.04448(4) Uani 1 1 d . . .
H35 H 0.8413 0.2131 -0.1254 0.053 Uiso 1 1 calc R . .
C36 C 0.799648(10) 0.174619(8) -0.084140(12) 0.04448(4) Uani 1 1 d . . .
H36 H 0.7714 0.1891 -0.0803 0.053 Uiso 1 1 calc R . .
C37 C 0.906643(10) 0.169197(8) -0.175111(11) 0.03761(9) Uani 1 1 d . . .
C38 C 0.936275(10) 0.201407(8) -0.172334(11) 0.04192(9) Uani 1 1 d . . .
H38 H 0.9330 0.2160 -0.1386 0.050 Uiso 1 1 calc R . .
C39 C 0.972545(11) 0.192043(9) -0.258303(12) 0.04576(10) Uani 1 1 d . . .
C40 C 0.946742(14) 0.157624(12) -0.265700(15) 0.10394(15) Uani 1 1 d . . .
H40 H 0.9508 0.1433 -0.2996 0.125 Uiso 1 1 calc R . .
C41 C 0.914132(13) 0.146575(10) -0.217329(15) 0.06978(12) Uani 1 1 d . . .
H41 H 0.8995 0.1241 -0.2174 0.084 Uiso 1 1 calc R . .
C42 C 0.998895(11) 0.207142(9) -0.300992(13) 0.05180(4) Uani 1 1 d . . .
H42 H 1.0001 0.1965 -0.3392 0.062 Uiso 1 1 calc R . .
C43 C 1.051569(5) 0.253029(4) -0.331369(5) 0.05180(4) Uani 1 1 d G . .
C44 C 1.102670(5) 0.255234(5) -0.316632(7) 0.05180(4) Uani 1 1 d G . .
H44 H 1.1166 0.2462 -0.2795 0.062 Uiso 1 1 calc R . .
C45 C 1.133432(6) 0.270600(7) -0.356232(9) 0.05180(4) Uani 1 1 d G . .
H45 H 1.1684 0.2721 -0.3462 0.062 Uiso 1 1 calc R . .
C46 C 1.113093(8) 0.283761(7) -0.410569(9) 0.05180(4) Uani 1 1 d G . .
H46 H 1.1341 0.2943 -0.4376 0.062 Uiso 1 1 calc R . .
C47 C 1.061992(8) 0.281556(7) -0.425307(7) 0.05180(4) Uani 1 1 d G . .
H47 H 1.0481 0.2906 -0.4624 0.062 Uiso 1 1 calc R . .
C48 C 1.031229(6) 0.266190(5) -0.385708(6) 0.05180(4) Uani 1 1 d G . .
H48 H 0.9963 0.2647 -0.3958 0.062 Uiso 1 1 calc R . .
C49 C 0.754724(11) 0.051927(9) -0.121552(13) 0.05180(1) Uani 1 1 d . . .
C50 C 0.733546(11) 0.079488(9) -0.148864(12) 0.05180(1) Uani 1 1 d . . .
H50 H 0.7529 0.1001 -0.1512 0.062 Uiso 1 1 calc R . .
C51 C 0.687444(11) 0.079863(10) -0.172761(12) 0.05180(1) Uani 1 1 d . . .
H51 H 0.6734 0.1007 -0.1896 0.062 Uiso 1 1 calc R . .
C52 C 0.657785(11) 0.047870(9) -0.173311(13) 0.05180(1) Uani 1 1 d . . .
H52 H 0.6248 0.0468 -0.1919 0.062 Uiso 1 1 calc R . .
C53 C 0.679134(11) 0.020810(9) -0.146887(12) 0.05180(1) Uani 1 1 d . . .
H53 H 0.6606 -0.0002 -0.1453 0.062 Uiso 1 1 calc R . .
C54 C 0.728299(11) 0.021389(10) -0.120737(13) 0.05180(1) Uani 1 1 d . . .
H54 H 0.7430 0.0011 -0.1028 0.062 Uiso 1 1 calc R . .
C55 C 0.840259(11) 0.034853(9) -0.119608(13) 0.05180(1) Uani 1 1 d . . .
H55 H 0.8331 0.0203 -0.1535 0.062 Uiso 1 1 calc R . .
C56 C 0.888675(4) 0.039123(4) -0.091798(5) 0.05289(11) Uani 1 1 d G . .
N10 N 0.892388(6) 0.057463(4) -0.038138(6) 0.04760(4) Uani 1 1 d G . .
C57 C 0.937219(7) 0.057901(6) -0.002748(7) 0.03260(8) Uani 1 1 d GU . .
H57 H 0.9398 0.0704 0.0339 0.039 Uiso 1 1 calc R . .
C58 C 0.978336(5) 0.039999(8) -0.021018(8) 0.04728(10) Uani 1 1 d G . .
C59 C 0.974623(5) 0.021659(7) -0.074678(9) 0.16002(17) Uani 1 1 d G . .
H59 H 1.0027 0.0094 -0.0872 0.192 Uiso 1 1 calc R . .
C60 C 0.929793(5) 0.021221(5) -0.110069(7) 0.05188(4) Uani 1 1 d GU . .
H60 H 0.9273 0.0087 -0.1467 0.062 Uiso 1 1 calc R . .
C61 C 1.014869(11) 0.283859(10) 0.028771(13) 0.05188(4) Uani 1 1 d . . .
C62 C 0.993091(11) 0.270487(9) 0.077934(13) 0.05188(4) Uani 1 1 d U . .
H62 H 0.9604 0.2610 0.0735 0.062 Uiso 1 1 calc R . .
C63 C 1.062623(11) 0.286692(10) 0.141441(13) 0.05188(4) Uani 1 1 d . . .
C64 C 1.083420(11) 0.303429(9) 0.092215(13) 0.05188(4) Uani 1 1 d . . .
H64 H 1.1120 0.3179 0.0989 0.062 Uiso 1 1 calc R . .
C65 C 1.061258(10) 0.298422(9) 0.033545(13) 0.05188(4) Uani 1 1 d . . .
H65 H 1.0778 0.3049 -0.0008 0.062 Uiso 1 1 calc R . .
C66 C 1.084091(12) 0.288594(11) 0.203092(13) 0.06196(5) Uani 1 1 d . . .
H66 H 1.1164 0.2979 0.2132 0.074 Uiso 1 1 calc R . .
C67 C 1.077384(11) 0.280403(11) 0.304633(13) 0.06196(5) Uani 1 1 d . . .
C68 C 1.071839(11) 0.308177(11) 0.338360(13) 0.06196(5) Uani 1 1 d . . .
H68 H 1.0522 0.3272 0.3231 0.074 Uiso 1 1 calc R . .
C69 C 1.094733(11) 0.309471(11) 0.396197(13) 0.06196(5) Uani 1 1 d . . .
H69 H 1.0936 0.3299 0.4198 0.074 Uiso 1 1 calc R . .
C70 C 1.119572(11) 0.279517(10) 0.418509(14) 0.06196(5) Uani 1 1 d . . .
H70 H 1.1334 0.2794 0.4589 0.074 Uiso 1 1 calc R . .
C71 C 1.124066(11) 0.253230(11) 0.387382(13) 0.06196(5) Uani 1 1 d . . .
H71 H 1.1407 0.2331 0.4034 0.074 Uiso 1 1 calc R . .
C72 C 1.103715(11) 0.254158(11) 0.327690(13) 0.06196(5) Uani 1 1 d . . .
H72 H 1.1093 0.2348 0.3027 0.074 Uiso 1 1 calc R . .
C73 C 0.301786(7) 0.431562(5) 0.521916(10) 0.10579(8) Uani 1 1 d G . .
C74 C 0.255151(8) 0.445199(6) 0.531406(14) 0.10579(8) Uani 1 1 d G . .
H74 H 0.2316 0.4315 0.5506 0.127 Uiso 1 1 calc R . .
C75 C 0.242911(11) 0.478821(7) 0.512751(18) 0.10579(8) Uani 1 1 d G . .
H75 H 0.2110 0.4881 0.5192 0.127 Uiso 1 1 calc R . .
C76 C 0.277306(14) 0.498807(6) 0.484606(17) 0.10579(8) Uani 1 1 d G . .
H76 H 0.2689 0.5218 0.4719 0.127 Uiso 1 1 calc R . .
C77 C 0.323941(13) 0.485171(6) 0.475116(15) 0.10579(8) Uani 1 1 d G . .
H77 H 0.3474 0.4988 0.4559 0.127 Uiso 1 1 calc R . .
C78 C 0.336182(9) 0.451548(6) 0.493770(13) 0.10579(8) Uani 1 1 d G . .
H78 H 0.3681 0.4422 0.4873 0.127 Uiso 1 1 calc R . .
C79 C 0.339353(9) 0.393652(8) 0.588113(14) 0.05109(10) Uani 1 1 d . . .
H79 H 0.3439 0.4122 0.6160 0.061 Uiso 1 1 calc R . .
C80 C 0.352807(9) 0.358239(8) 0.603908(12) 0.03998(9) Uani 1 1 d . . .
C81 C 0.362394(8) 0.302244(7) 0.563469(12) 0.03127(5) Uani 1 1 d . . .
H81 H 0.3618 0.2872 0.5297 0.038 Uiso 1 1 calc R . .
C82 C 0.373668(8) 0.288142(8) 0.620010(10) 0.03163(8) Uani 1 1 d . . .
C83 C 0.379646(12) 0.309260(9) 0.669182(17) 0.06665(12) Uani 1 1 d . . .
H83 H 0.3920 0.3004 0.7071 0.080 Uiso 1 1 calc R . .
C84 C 0.366099(16) 0.346766(10) 0.661283(17) 0.07807(14) Uani 1 1 d . . .
H84 H 0.3666 0.3621 0.6946 0.094 Uiso 1 1 calc R . .
C85 C 0.382376(10) 0.249227(8) 0.629670(11) 0.03779(3) Uani 1 1 d . . .
C86 C 0.428294(10) 0.238217(8) 0.660528(11) 0.03779(3) Uani 1 1 d . . .
H86 H 0.4535 0.2548 0.6719 0.045 Uiso 1 1 calc R . .
C87 C 0.395533(10) 0.181026(8) 0.656251(11) 0.03779(3) Uani 1 1 d . . .
C88 C 0.353756(10) 0.191569(8) 0.620860(11) 0.03779(3) Uani 1 1 d . . .
H88 H 0.3288 0.1755 0.6067 0.045 Uiso 1 1 calc R . .
C89 C 0.350070(10) 0.225540(8) 0.607372(11) 0.03779(3) Uani 1 1 d . . .
H89 H 0.3230 0.2330 0.5806 0.045 Uiso 1 1 calc R . .
C90 C 0.410057(12) 0.145563(10) 0.676862(14) 0.05817(4) Uani 1 1 d . . .
H90 H 0.3897 0.1261 0.6656 0.070 Uiso 1 1 calc R . .
C91 C 0.461470(5) 0.108025(4) 0.732110(6) 0.05817(4) Uani 1 1 d G . .
C92 C 0.493303(6) 0.087211(5) 0.701518(8) 0.05817(4) Uani 1 1 d G . .
H92 H 0.5059 0.0954 0.6656 0.070 Uiso 1 1 calc R . .
C93 C 0.506715(8) 0.054436(5) 0.723492(11) 0.05817(4) Uani 1 1 d G . .
H93 H 0.5285 0.0402 0.7026 0.070 Uiso 1 1 calc R . .
C94 C 0.488294(9) 0.042475(5) 0.776059(11) 0.05817(4) Uani 1 1 d G . .
H94 H 0.4975 0.0201 0.7911 0.070 Uiso 1 1 calc R . .
C95 C 0.456460(10) 0.063289(5) 0.806652(9) 0.05817(4) Uani 1 1 d G . .
H95 H 0.4439 0.0551 0.8426 0.070 Uiso 1 1 calc R . .
C96 C 0.443048(7) 0.096064(5) 0.784678(7) 0.05817(4) Uani 1 1 d G . .
H96 H 0.4213 0.1103 0.8056 0.070 Uiso 1 1 calc R . .
C97 C 0.225738(6) 0.349078(5) 0.532422(8) 0.08897(6) Uani 1 1 d G . .
C98 C 0.187328(7) 0.371392(6) 0.512322(11) 0.08897(6) Uani 1 1 d G . .
H98 H 0.1831 0.3776 0.4712 0.107 Uiso 1 1 calc R . .
C99 C 0.155123(9) 0.384582(8) 0.552409(14) 0.08897(6) Uani 1 1 d G . .
H99 H 0.1289 0.3998 0.5387 0.107 Uiso 1 1 calc R . .
C100 C 0.161329(10) 0.375459(10) 0.612595(13) 0.08897(6) Uani 1 1 d G . .
H100 H 0.1393 0.3845 0.6400 0.107 Uiso 1 1 calc R . .
C101 C 0.199739(10) 0.353145(9) 0.632695(9) 0.08897(6) Uani 1 1 d G . .
H101 H 0.2040 0.3469 0.6738 0.107 Uiso 1 1 calc R . .
C102 C 0.231943(8) 0.339955(7) 0.592609(9) 0.08897(6) Uani 1 1 d G . .
H102 H 0.2582 0.3247 0.6063 0.107 Uiso 1 1 calc R . .
C103 C 0.261802(9) 0.306246(8) 0.480728(12) 0.04042(3) Uani 1 1 d . . .
H103 H 0.2356 0.2919 0.4928 0.049 Uiso 1 1 calc R . .
C104 C 0.298522(9) 0.291796(8) 0.444760(12) 0.04042(3) Uani 1 1 d . . .
C105 C 0.366831(9) 0.309892(8) 0.394463(12) 0.04042(3) Uani 1 1 d . . .
H105 H 0.3881 0.3277 0.3817 0.049 Uiso 1 1 calc R . .
C106 C 0.371698(9) 0.275622(8) 0.370356(12) 0.04042(3) Uani 1 1 d . . .
C107 C 0.339110(9) 0.251866(8) 0.382923(12) 0.04042(3) Uani 1 1 d . . .
H107 H 0.3413 0.2303 0.3625 0.049 Uiso 1 1 calc R . .
C108 C 0.300044(9) 0.254248(8) 0.424160(12) 0.04042(3) Uani 1 1 d . . .
H108 H 0.2794 0.2358 0.4360 0.049 Uiso 1 1 calc R . .
C109 C 0.411033(10) 0.266212(8) 0.323714(11) 0.04071(4) Uani 1 1 d . . .
C110 C 0.435300(9) 0.235849(8) 0.330414(11) 0.04071(4) Uani 1 1 d . . .
H110 H 0.4318 0.2218 0.3647 0.049 Uiso 1 1 calc R . .
C111 C 0.471289(10) 0.248031(8) 0.241420(11) 0.04071(4) Uani 1 1 d . . .
C112 C 0.449559(9) 0.278323(8) 0.236579(11) 0.04071(4) Uani 1 1 d . . .
H112 H 0.4567 0.2937 0.2051 0.049 Uiso 1 1 calc R . .
C113 C 0.417536(10) 0.287653(9) 0.275501(10) 0.04071(4) Uani 1 1 d . . .
H113 H 0.3993 0.3088 0.2704 0.049 Uiso 1 1 calc R . .
C114 C 0.506140(9) 0.232893(7) 0.197870(10) 0.02855(8) Uani 1 1 d . . .
H114 H 0.5163 0.2454 0.1642 0.034 Uiso 1 1 calc R . .
C115 C 0.552425(10) 0.187208(10) 0.169643(11) 0.05317(5) Uani 1 1 d . . .
C116 C 0.601787(10) 0.180664(10) 0.182651(11) 0.05317(5) Uani 1 1 d . . .
H116 H 0.6178 0.1888 0.2193 0.064 Uiso 1 1 calc R . .
C117 C 0.628620(10) 0.162587(10) 0.143835(11) 0.05317(5) Uani 1 1 d . . .
H117 H 0.6630 0.1581 0.1539 0.064 Uiso 1 1 calc R . .
C118 C 0.606467(10) 0.150824(10) 0.090478(11) 0.05317(5) Uani 1 1 d . . .
H118 H 0.6254 0.1376 0.0643 0.064 Uiso 1 1 calc R . .
C119 C 0.555788(10) 0.158131(10) 0.074028(12) 0.05317(5) Uani 1 1 d . . .
H119 H 0.5407 0.1504 0.0365 0.064 Uiso 1 1 calc R . .
C120 C 0.528887(10) 0.176148(10) 0.112077(11) 0.05317(5) Uani 1 1 d . . .
H120 H 0.4949 0.1816 0.1013 0.064 Uiso 1 1 calc R . .
C121 C 0.256301(11) 0.385125(12) 0.378331(16) 0.07710(7) Uani 1 1 d . . .
C122 C 0.234744(12) 0.352386(12) 0.354815(16) 0.07710(7) Uani 1 1 d . . .
H122 H 0.2520 0.3309 0.3597 0.093 Uiso 1 1 calc R . .
C123 C 0.183468(12) 0.354899(12) 0.322453(16) 0.07710(7) Uani 1 1 d . . .
H123 H 0.1684 0.3348 0.3042 0.093 Uiso 1 1 calc R . .
C124 C 0.162458(12) 0.381123(12) 0.319763(16) 0.07710(7) Uani 1 1 d . . .
H124 H 0.1314 0.3814 0.2964 0.093 Uiso 1 1 calc R . .
C125 C 0.179257(14) 0.415696(13) 0.35001(3) 0.1296(2) Uani 1 1 d . . .
H125 H 0.1574 0.4349 0.3535 0.155 Uiso 1 1 calc R . .
C126 C 0.226537(14) 0.416267(11) 0.37060(2) 0.10604(17) Uani 1 1 d . . .
H126 H 0.2416 0.4380 0.3808 0.127 Uiso 1 1 calc R . .
C127 C 0.335174(11) 0.399335(8) 0.381644(15) 0.06619(11) Uani 1 1 d . . .
H127 H 0.3278 0.4095 0.3433 0.079 Uiso 1 1 calc R . .
C128 C 0.386874(11) 0.399769(9) 0.413463(15) 0.05929(5) Uani 1 1 d . . .
C129 C 0.432910(11) 0.381577(9) 0.494290(16) 0.05929(5) Uani 1 1 d . . .
H129 H 0.4352 0.3686 0.5305 0.071 Uiso 1 1 calc R . .
C130 C 0.473849(11) 0.400158(9) 0.480095(15) 0.05929(5) Uani 1 1 d . . .
C131 C 0.473038(11) 0.416868(9) 0.427246(15) 0.05929(5) Uani 1 1 d . . .
H131 H 0.5025 0.4263 0.4128 0.071 Uiso 1 1 calc R . .
C132 C 0.428398(11) 0.419569(9) 0.395916(16) 0.05929(5) Uani 1 1 d . . .
H132 H 0.4245 0.4346 0.3622 0.071 Uiso 1 1 calc R . .
C133 C 0.577396(5) 0.157027(5) 0.803561(6) 0.08396(8) Uani 1 1 d G . .
C134 C 0.607329(7) 0.183323(6) 0.829411(8) 0.08396(8) Uani 1 1 d G . .
H134 H 0.6149 0.2032 0.8065 0.101 Uiso 1 1 calc R . .
C135 C 0.626200(9) 0.180593(8) 0.888799(8) 0.08396(8) Uani 1 1 d G . .
H135 H 0.6467 0.1986 0.9065 0.101 Uiso 1 1 calc R . .
C136 C 0.615137(10) 0.151566(9) 0.922338(7) 0.08396(8) Uani 1 1 d G . .
H136 H 0.6280 0.1497 0.9629 0.101 Uiso 1 1 calc R . .
C137 C 0.585203(10) 0.125269(7) 0.896489(8) 0.08396(8) Uani 1 1 d G . .
H137 H 0.5776 0.1054 0.9194 0.101 Uiso 1 1 calc R . .
C138 C 0.566333(8) 0.127999(6) 0.837100(8) 0.04923(4) Uani 1 1 d G . .
H138 H 0.5459 0.1100 0.8194 0.059 Uiso 1 1 calc R . .
C139 C 0.584691(11) 0.147942(9) 0.701702(11) 0.04923(4) Uani 1 1 d . . .
H139 H 0.6175 0.1393 0.7112 0.059 Uiso 1 1 calc R . .
C140 C 0.565078(11) 0.150556(9) 0.640636(12) 0.04923(4) Uani 1 1 d . . .
C141 C 0.495406(11) 0.166253(9) 0.582080(12) 0.04923(4) Uani 1 1 d . . .
H141 H 0.4628 0.1760 0.5779 0.059 Uiso 1 1 calc R . .
C142 C 0.515867(11) 0.153515(9) 0.529817(11) 0.04923(4) Uani 1 1 d . . .
C143 C 0.564654(10) 0.141183(9) 0.535240(12) 0.04923(4) Uani 1 1 d . . .
H143 H 0.5796 0.1324 0.5012 0.059 Uiso 1 1 calc R . .
C144 C 0.590980(11) 0.141806(9) 0.590200(11) 0.04923(4) Uani 1 1 d . . .
H144 H 0.6256 0.1365 0.5942 0.059 Uiso 1 1 calc R . .
C147 C 0.74875(2) 0.28364(2) 0.22618(3) 0.15434(4) Uani 1 1 d . . .
C148 C 0.75416(2) 0.15682(2) 0.27218(3) 0.15434(4) Uani 1 1 d . . .
C149 C 0.72102(2) 0.11862(2) 0.50203(3) 0.15434(4) Uani 1 1 d . . .
C150 C 0.62617(2) 0.03568(2) 0.37294(3) 0.15434(4) Uani 1 1 d . . .
N1 N 0.820693(9) 0.041144(8) 0.040668(12) 0.05945(9) Uani 1 1 d . . .
N2 N 0.857231(8) 0.100886(7) 0.057398(9) 0.04760(4) Uani 1 1 d . . .
N3 N 0.933157(7) 0.233482(7) 0.172401(9) 0.03569(3) Uani 1 1 d . . .
N4 N 0.949734(7) 0.295525(7) 0.208185(9) 0.03569(3) Uani 1 1 d . . .
N5 N 0.762701(8) 0.101814(8) -0.006646(11) 0.05858(9) Uani 1 1 d . . .
N6 N 0.833622(7) 0.123001(6) -0.068556(9) 0.03708(7) Uani 1 1 d . . .
N7 N 0.967203(7) 0.212248(7) -0.211960(9) 0.04369(8) Uani 1 1 d . . .
N8 N 1.022264(9) 0.236154(8) -0.289006(10) 0.05180(4) Uani 1 1 d . . .
N9 N 0.804280(8) 0.053568(7) -0.093363(9) 0.04760(4) Uani 1 1 d . . .
N11 N 1.019640(9) 0.271008(8) 0.134115(10) 0.05188(4) Uani 1 1 d . . .
N12 N 1.058253(8) 0.277521(7) 0.240601(9) 0.04760(4) Uani 1 1 d . . .
N13 N 0.320893(7) 0.398543(6) 0.534107(9) 0.03051(6) Uani 1 1 d U . .
N14 N 0.352435(7) 0.335681(6) 0.554416(9) 0.03127(5) Uani 1 1 d . . .
N15 N 0.435650(8) 0.203736(6) 0.673546(9) 0.03779(3) Uani 1 1 d . . .
N16 N 0.450983(9) 0.141741(8) 0.710404(12) 0.05817(4) Uani 1 1 d . . .
N17 N 0.263736(8) 0.336916(6) 0.496189(9) 0.03370(6) Uani 1 1 d U . .
N18 N 0.334673(7) 0.317788(7) 0.433039(10) 0.04042(3) Uani 1 1 d . . .
N19 N 0.463787(8) 0.225913(7) 0.288991(9) 0.04071(4) Uani 1 1 d . . .
N20 N 0.520705(7) 0.201733(6) 0.210517(8) 0.02763(6) Uani 1 1 d . . .
N21 N 0.304074(7) 0.384972(6) 0.408890(11) 0.04361(8) Uani 1 1 d . . .
N22 N 0.390397(7) 0.380727(6) 0.460466(10) 0.03926(7) Uani 1 1 d . . .
N23 N 0.518483(7) 0.165482(6) 0.635331(8) 0.02958(6) Uani 1 1 d U . .
N24 N 0.557381(7) 0.157387(6) 0.743517(9) 0.03562(7) Uani 1 1 d U . .
N27 N 0.687178(14) 0.059159(11) 0.457736(17) 0.10584(3) Uani 1 1 d . . .
N28 N 0.775212(11) 0.225174(8) 0.282644(14) 0.11851(3) Uani 1 1 d D . .
C1A C 0.687497(15) 0.223581(9) 0.045693(14) 0.06612(12) Uani 1 1 d . . .
C2A C 0.65344(2) 0.24786(2) 0.07704(2) 0.1462(3) Uani 1 1 d . . .
H2A1 H 0.6719 0.2688 0.0900 0.219 Uiso 1 1 calc R . .
H2A2 H 0.6415 0.2361 0.1120 0.219 Uiso 1 1 calc R . .
H2A3 H 0.6249 0.2543 0.0493 0.219 Uiso 1 1 calc R . .
C3A C 0.813651(14) 0.214676(15) 0.44964(2) 0.1317(2) Uani 1 1 d . . .
C4A C 0.850109(19) 0.196404(10) 0.419798(19) 0.11157(18) Uani 1 1 d . . .
H4A1 H 0.8657 0.1787 0.4466 0.167 Uiso 1 1 calc R . .
H4A2 H 0.8757 0.2127 0.4081 0.167 Uiso 1 1 calc R . .
H4A3 H 0.8343 0.1851 0.3839 0.167 Uiso 1 1 calc R . .
N1A N 0.715890(16) 0.206935(10) 0.021502(16) 0.10089(15) Uani 1 1 d . . .
N2A N 0.790004(13) 0.231029(12) 0.476615(18) 0.11430(16) Uani 1 1 d . . .
C5B C 0.50101(2) 0.356072(16) 0.32389(2) 0.12966(13) Uani 1 1 d . . .
N3B N 0.504557(17) 0.337717(13) 0.384697(17) 0.12966(13) Uani 1 1 d . . .
C6B C 0.49410(2) 0.365927(16) 0.26562(2) 0.12966(13) Uani 1 1 d . . .
H6B1 H 0.4926 0.3452 0.2400 0.194 Uiso 1 1 calc R . .
H6B2 H 0.5219 0.3807 0.2555 0.194 Uiso 1 1 calc R . .
H6B3 H 0.4628 0.3789 0.2593 0.194 Uiso 1 1 calc R . .
C7A C 0.312853(15) 0.368164(10) 0.24175(2) 0.09834(16) Uani 1 1 d . . .
C8A C 0.26503(2) 0.37257(3) 0.20598(3) 0.2015(4) Uani 1 1 d . . .
H8A1 H 0.2418 0.3544 0.2166 0.302 Uiso 1 1 calc R . .
H8A2 H 0.2705 0.3708 0.1633 0.302 Uiso 1 1 calc R . .
H8A3 H 0.2510 0.3954 0.2142 0.302 Uiso 1 1 calc R . .
N4A N 0.345039(18) 0.362733(12) 0.26253(3) 0.1860(3) Uani 1 1 d . . .
C9A C 0.595758(16) 0.315609(10) 0.157327(13) 0.13277(14) Uani 1 1 d D . .
C10A C 0.616370(16) 0.341866(10) 0.116833(13) 0.13277(14) Uani 1 1 d D . .
H10A H 0.5980 0.3408 0.0774 0.199 Uiso 1 1 calc R . .
H10B H 0.6517 0.3369 0.1128 0.199 Uiso 1 1 calc R . .
H10C H 0.6130 0.3652 0.1338 0.199 Uiso 1 1 calc R . .
N5A N 0.574867(15) 0.302504(15) 0.182915(13) 0.13277(14) Uani 1 1 d . . .
O5 O 0.683013(10) 0.239846(9) 0.252197(13) 0.11851(3) Uani 1 1 d . . .
O6 O 0.728309(9) 0.272549(7) 0.333739(12) 0.11851(3) Uani 1 1 d D . .
O7 O 0.832928(10) 0.187059(10) 0.246599(13) 0.11851(3) Uani 1 1 d . . .
O8 O 0.753174(10) 0.194673(9) 0.183491(13) 0.11851(3) Uani 1 1 d . . .
O9 O 0.770137(11) 0.082019(9) 0.427691(13) 0.10584(3) Uani 1 1 d . . .
O10 O 0.694809(11) 0.112461(9) 0.387984(13) 0.10584(3) Uani 1 1 d . . .
O11 O 0.605688(11) 0.086746(9) 0.427671(13) 0.10584(3) Uani 1 1 d . . .
O12 O 0.613246(12) 0.033592(9) 0.484664(14) 0.10584(3) Uani 1 1 d . . .
F5 F 0.795217(13) 0.294505(11) 0.237502(15) 0.15434(4) Uani 1 1 d . . .
F6 F 0.739704(13) 0.273273(11) 0.164077(15) 0.15434(4) Uani 1 1 d . . .
F7 F 0.716615(12) 0.312281(11) 0.221821(15) 0.15434(4) Uani 1 1 d . . .
F8 F 0.702630(13) 0.160495(11) 0.276936(15) 0.15434(4) Uani 1 1 d . . .
F9 F 0.763840(13) 0.159151(11) 0.331833(15) 0.15434(4) Uani 1 1 d . . .
F10 F 0.769415(13) 0.129112(11) 0.258866(15) 0.15434(4) Uani 1 1 d . . .
F11 F 0.746020(13) 0.101539(11) 0.546946(15) 0.15434(4) Uani 1 1 d . . .
F12 F 0.678954(13) 0.136000(11) 0.514277(14) 0.15434(4) Uani 1 1 d . . .
F13 F 0.753300(13) 0.145773(11) 0.486903(15) 0.15434(4) Uani 1 1 d . . .
F14 F 0.648333(13) 0.002379(11) 0.385912(15) 0.15434(4) Uani 1 1 d . . .
F15 F 0.583764(13) 0.021787(11) 0.362711(15) 0.15434(4) Uani 1 1 d . . .
F16 F 0.645389(13) 0.051343(11) 0.334354(15) 0.15434(4) Uani 1 1 d . . .
S1 S 1.000721(6) 0.190898(3) 0.009062(6) 0.07410(4) Uani 0.50 1 d PG A -1
O1 O 1.047402(6) 0.204247(5) 0.002531(9) 0.07410(4) Uani 0.50 1 d PG A -1
C145 C 0.999223(9) 0.149157(4) -0.028730(9) 0.07410(4) Uani 0.50 1 d PG A -1
F1B F 0.956043(11) 0.132389(5) -0.026982(12) 0.07410(4) Uani 0.50 1 d PG A -1
F1 F 1.007251(12) 0.152333(6) -0.085902(8) 0.07410(4) Uani 0.50 1 d PG A -1
F1A F 1.034365(11) 0.128706(4) -0.003387(12) 0.07410(4) Uani 0.50 1 d PG A -1
O1A O 0.988773(8) 0.182069(5) 0.068500(7) 0.07410(4) Uani 0.50 1 d PG A -1
O1B O 0.958954(7) 0.208906(5) -0.024990(9) 0.07410(4) Uani 0.50 1 d PG A -1
S2 S 0.497450(6) 0.246827(3) 0.510847(6) 0.06438(4) Uani 0.50 1 d PG B -1
C146 C 0.502168(9) 0.287747(4) 0.473429(8) 0.06438(4) Uani 0.50 1 d PG B -1
O2 O 0.454706(6) 0.231231(5) 0.487832(8) 0.06438(4) Uani 0.50 1 d PG B -1
F2B F 0.541576(11) 0.306747(5) 0.492714(11) 0.06438(4) Uani 0.50 1 d PG B -1
F2 F 0.505948(11) 0.282529(5) 0.415679(8) 0.06438(4) Uani 0.50 1 d PG B -1
F2A F 0.462064(11) 0.307018(4) 0.479210(10) 0.06438(4) Uani 0.50 1 d PG B -1
O2A O 0.495838(8) 0.258270(4) 0.574701(6) 0.06438(4) Uani 0.50 1 d PG B -1
O2B O 0.544710(6) 0.230401(5) 0.502309(8) 0.06438(4) Uani 0.50 1 d PG B -1
S3 S 0.724636(4) 0.248038(4) 0.270085(6) 0.11851(3) Uani 1 1 d . . .
S4 S 0.777315(4) 0.189833(4) 0.234962(6) 0.11851(3) Uani 1 1 d . . .
S5 S 0.719324(5) 0.093617(4) 0.437036(6) 0.10584(3) Uani 1 1 d . . .
S6 S 0.630559(5) 0.057930(4) 0.443681(6) 0.10584(3) Uani 1 1 d . . .
Fe1 Fe 0.827088(1) 0.078908(1) -0.020035(2) 0.03902(1) Uani 1 1 d . . .
Fe2 Fe 0.995114(1) 0.255245(1) 0.211729(2) 0.03516(1) Uani 1 1 d . . .
Fe3 Fe 0.327652(1) 0.359422(1) 0.480304(2) 0.03920(1) Uani 1 1 d . . .
Fe4 Fe 0.495367(1) 0.182955(1) 0.711475(1) 0.03888(1) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 C1 C6 120.0 . .
C2 C1 N1 111.26(4) . .
C6 C1 N1 128.74(4) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
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 . .
N1 C7 C8 117.14(3) . .
N1 C7 H7 121.4 . .
C8 C7 H7 121.4 . .
N2 C8 C12 123.92(3) . .
N2 C8 C7 112.07(3) . .
C12 C8 C7 123.76(3) . .
N2 C9 C10 122.32(3) . .
N2 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C9 C10 C11 114.86(3) . .
C9 C10 C13 120.23(2) . .
C11 C10 C13 124.27(3) . .
C12 C11 C10 123.15(3) . .
C12 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
C11 C12 C8 117.69(3) . .
C11 C12 H12 121.2 . .
C8 C12 H12 121.2 . .
C17 C13 C14 114.56(3) . .
C17 C13 C10 123.71(3) . .
C14 C13 C10 121.17(2) . .
N3 C14 C13 126.83(3) . .
N3 C14 H14 116.6 . .
C13 C14 H14 116.6 . .
N3 C15 C16 119.86(3) . .
N3 C15 C18 116.89(3) . .
C16 C15 C18 122.66(3) . .
C17 C16 C15 121.29(3) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C13 116.80(3) . .
C16 C17 H17 121.6 . .
C13 C17 H17 121.6 . .
N4 C18 C15 113.79(3) . .
N4 C18 H18 123.1 . .
C15 C18 H18 123.1 . .
C20 C19 N4 125.79(3) . .
C20 C19 C24 114.38(4) . .
N4 C19 C24 119.62(3) . .
C19 C20 C21 122.77(4) . .
C19 C20 H20 118.6 . .
C21 C20 H20 118.6 . .
C22 C21 C20 114.08(4) . .
C22 C21 H21 123.0 . .
C20 C21 H21 123.0 . .
C23 C22 C21 127.14(5) . .
C23 C22 H22 116.4 . .
C21 C22 H22 116.4 . .
C22 C23 C24 120.45(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C24 C19 120.13(3) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C26 C25 C30 120.0 . .
C26 C25 N5 124.49(3) . .
C30 C25 N5 115.50(3) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
N5 C31 C32 113.94(3) . .
N5 C31 H31 123.0 . .
C32 C31 H31 123.0 . .
C36 C32 N6 118.96(3) . .
C36 C32 C31 123.41(3) . .
N6 C32 C31 117.54(3) . .
C34 C33 N6 119.88(3) . .
C34 C33 H33 120.1 . .
N6 C33 H33 120.1 . .
C33 C34 C35 119.58(3) . .
C33 C34 C37 117.52(3) . .
C35 C34 C37 122.90(3) . .
C34 C35 C36 111.27(3) . .
C34 C35 H35 124.4 . .
C36 C35 H35 124.4 . .
C32 C36 C35 128.27(3) . .
C32 C36 H36 115.9 . .
C35 C36 H36 115.9 . .
C41 C37 C34 122.73(3) . .
C41 C37 C38 118.42(3) . .
C34 C37 C38 118.85(3) . .
N7 C38 C37 126.89(3) . .
N7 C38 H38 116.6 . .
C37 C38 H38 116.6 . .
N7 C39 C42 113.39(3) . .
N7 C39 C40 122.16(3) . .
C42 C39 C40 124.08(3) . .
C39 C40 C41 117.39(3) . .
C39 C40 H40 121.3 . .
C41 C40 H40 121.3 . .
C37 C41 C40 117.49(4) . .
C37 C41 H41 121.3 . .
C40 C41 H41 121.3 . .
N8 C42 C39 119.37(3) . .
N8 C42 H42 120.3 . .
C39 C42 H42 120.3 . .
C44 C43 C48 120.0 . .
C44 C43 N8 116.98(3) . .
C48 C43 N8 123.00(3) . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 120.0 . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47 120.0 . .
C48 C47 H47 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 C54 118.96(3) . .
C50 C49 N9 121.25(3) . .
C54 C49 N9 119.79(3) . .
C51 C50 C49 123.64(4) . .
C51 C50 H50 118.2 . .
C49 C50 H50 118.2 . .
C50 C51 C52 119.37(3) . .
C50 C51 H51 120.3 . .
C52 C51 H51 120.3 . .
C53 C52 C51 116.41(3) . .
C53 C52 H52 121.8 . .
C51 C52 H52 121.8 . .
C52 C53 C54 122.84(3) . .
C52 C53 H53 118.6 . .
C54 C53 H53 118.6 . .
C49 C54 C53 118.64(3) . .
C49 C54 H54 120.7 . .
C53 C54 H54 120.7 . .
N9 C55 C56 114.01(3) . .
N9 C55 H55 123.0 . .
C56 C55 H55 123.0 . .
N10 C56 C60 120.0 . .
N10 C56 C55 116.33(3) . .
C60 C56 C55 122.73(3) . .
C57 N10 C56 120.0 . .
C57 N10 Fe1 127.76(3) . .
C56 N10 Fe1 112.16(3) . .
N10 C57 C58 120.0 . .
N10 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 120.0 . .
C59 C58 C58 124.4 . 2_755
C57 C58 C58 115.4 . 2_755
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C59 C60 C56 120.0 . .
C59 C60 H60 120.0 . .
C56 C60 H60 120.0 . .
C65 C61 C62 122.02(3) . .
C65 C61 C61 120.21(4) . 2_755
C62 C61 C61 117.67(3) . 2_755
C61 C62 N11 119.50(3) . .
C61 C62 H62 120.3 . .
N11 C62 H62 120.3 . .
N11 C63 C64 120.54(3) . .
N11 C63 C66 115.17(4) . .
C64 C63 C66 124.01(3) . .
C65 C64 C63 119.64(3) . .
C65 C64 H64 120.2 . .
C63 C64 H64 120.2 . .
C61 C65 C64 116.49(4) . .
C61 C65 H65 121.8 . .
C64 C65 H65 121.8 . .
N12 C66 C63 115.75(3) . .
N12 C66 H66 122.1 . .
C63 C66 H66 122.1 . .
C72 C67 C68 118.44(3) . .
C72 C67 N12 117.14(4) . .
C68 C67 N12 124.32(3) . .
C67 C68 C69 119.94(4) . .
C67 C68 H68 120.0 . .
C69 C68 H68 120.0 . .
C68 C69 C70 117.78(4) . .
C68 C69 H69 121.1 . .
C70 C69 H69 121.1 . .
C71 C70 C69 122.24(3) . .
C71 C70 H70 118.9 . .
C69 C70 H70 118.9 . .
C70 C71 C72 117.83(4) . .
C70 C71 H71 121.1 . .
C72 C71 H71 121.1 . .
C67 C72 C71 123.44(4) . .
C67 C72 H72 118.3 . .
C71 C72 H72 118.3 . .
N13 C73 C74 129.71(4) . .
N13 C73 C78 110.22(4) . .
C74 C73 C78 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C74 C75 C76 120.0 . .
C74 C75 H75 120.0 . .
C76 C75 H75 120.0 . .
C77 C76 C75 120.0 . .
C77 C76 H76 120.0 . .
C75 C76 H76 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 H77 120.0 . .
C78 C77 H77 120.0 . .
C77 C78 C73 120.0 . .
C77 C78 H78 120.0 . .
C73 C78 H78 120.0 . .
N13 C79 C80 116.05(3) . .
N13 C79 H79 122.0 . .
C80 C79 H79 122.0 . .
C84 C80 N14 121.49(3) . .
C84 C80 C79 124.82(3) . .
N14 C80 C79 113.67(3) . .
N14 C81 C82 123.04(2) . .
N14 C81 H81 118.5 . .
C82 C81 H81 118.5 . .
C83 C82 C81 120.39(3) . .
C83 C82 C85 117.42(3) . .
C81 C82 C85 122.12(2) . .
C82 C83 C84 117.72(3) . .
C82 C83 H83 121.1 . .
C84 C83 H83 121.1 . .
C80 C84 C83 117.52(3) . .
C80 C84 H84 121.2 . .
C83 C84 H84 121.2 . .
C89 C85 C86 119.53(3) . .
C89 C85 C82 121.98(3) . .
C86 C85 C82 118.37(2) . .
N15 C86 C85 119.63(2) . .
N15 C86 H86 120.2 . .
C85 C86 H86 120.2 . .
C88 C87 N15 122.83(3) . .
C88 C87 C90 129.07(3) . .
N15 C87 C90 107.76(3) . .
C89 C88 C87 117.14(3) . .
C89 C88 H88 121.4 . .
C87 C88 H88 121.4 . .
C85 C89 C88 123.20(3) . .
C85 C89 H89 118.4 . .
C88 C89 H89 118.4 . .
N16 C90 C87 118.54(3) . .
N16 C90 H90 120.7 . .
C87 C90 H90 120.7 . .
C92 C91 C96 120.0 . .
C92 C91 N16 118.37(3) . .
C96 C91 N16 121.53(3) . .
C91 C92 C93 120.0 . .
C91 C92 H92 120.0 . .
C93 C92 H92 120.0 . .
C92 C93 C94 120.0 . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95 120.0 . .
C96 C95 H95 120.0 . .
C95 C96 C91 120.0 . .
C95 C96 H96 120.0 . .
C91 C96 H96 120.0 . .
C98 C97 C102 120.0 . .
C98 C97 N17 124.25(4) . .
C102 C97 N17 115.46(3) . .
C97 C98 C99 120.0 . .
C97 C98 H98 120.0 . .
C99 C98 H98 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C99 C100 C101 120.0 . .
C99 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C102 C101 C100 120.0 . .
C102 C101 H101 120.0 . .
C100 C101 H101 120.0 . .
C101 C102 C97 120.0 . .
C101 C102 H102 120.0 . .
C97 C102 H102 120.0 . .
N17 C103 C104 120.95(3) . .
N17 C103 H103 119.5 . .
C104 C103 H103 119.5 . .
N18 C104 C103 109.81(3) . .
N18 C104 C108 125.00(3) . .
C103 C104 C108 125.14(3) . .
N18 C105 C106 123.21(3) . .
N18 C105 H105 118.4 . .
C106 C105 H105 118.4 . .
C107 C106 C105 118.52(3) . .
C107 C106 C109 118.26(3) . .
C105 C106 C109 122.89(3) . .
C106 C107 C108 128.30(3) . .
C106 C107 H107 115.8 . .
C108 C107 H107 115.8 . .
C107 C108 C104 106.91(2) . .
C107 C108 H108 126.5 . .
C104 C108 H108 126.5 . .
C110 C109 C113 121.19(3) . .
C110 C109 C106 117.97(3) . .
C113 C109 C106 120.71(3) . .
N19 C110 C109 118.87(3) . .
N19 C110 H110 120.6 . .
C109 C110 H110 120.6 . .
C112 C111 N19 121.31(3) . .
C112 C111 C114 125.69(3) . .
N19 C111 C114 113.00(3) . .
C111 C112 C113 119.89(3) . .
C111 C112 H112 120.1 . .
C113 C112 H112 120.1 . .
C112 C113 C109 118.84(3) . .
C112 C113 H113 120.6 . .
C109 C113 H113 120.6 . .
N20 C114 C111 114.08(2) . .
N20 C114 H114 123.0 . .
C111 C114 H114 123.0 . .
C116 C115 N20 124.19(3) . .
C116 C115 C120 119.08(4) . .
N20 C115 C120 116.52(3) . .
C115 C116 C117 120.91(3) . .
C115 C116 H116 119.5 . .
C117 C116 H116 119.5 . .
C116 C117 C118 120.60(3) . .
C116 C117 H117 119.7 . .
C118 C117 H117 119.7 . .
C117 C118 C119 120.49(4) . .
C117 C118 H118 119.8 . .
C119 C118 H118 119.8 . .
C120 C119 C118 119.37(3) . .
C120 C119 H119 120.3 . .
C118 C119 H119 120.3 . .
C119 C120 C115 119.44(3) . .
C119 C120 H120 120.3 . .
C115 C120 H120 120.3 . .
N21 C121 C126 122.56(4) . .
N21 C121 C122 119.42(4) . .
C126 C121 C122 117.98(3) . .
C121 C122 C123 115.98(4) . .
C121 C122 H122 122.0 . .
C123 C122 H122 122.0 . .
C124 C123 C122 120.36(4) . .
C124 C123 H123 119.8 . .
C122 C123 H123 119.8 . .
C123 C124 C125 127.14(4) . .
C123 C124 H124 116.4 . .
C125 C124 H124 116.4 . .
C126 C125 C124 114.16(4) . .
C126 C125 H125 122.9 . .
C124 C125 H125 122.9 . .
C125 C126 C121 122.60(4) . .
C125 C126 H126 118.7 . .
C121 C126 H126 118.7 . .
N21 C127 C128 114.48(3) . .
N21 C127 H127 122.8 . .
C128 C127 H127 122.8 . .
N22 C128 C132 121.37(3) . .
N22 C128 C127 112.84(3) . .
C132 C128 C127 125.77(3) . .
N22 C129 C130 123.67(3) . .
N22 C129 H129 118.2 . .
C130 C129 H129 118.2 . .
C131 C130 C129 119.64(4) . .
C131 C130 C130 116.26(4) . 2_656
C129 C130 C130 123.77(3) . 2_656
C130 C131 C132 116.64(4) . .
C130 C131 H131 121.7 . .
C132 C131 H131 121.7 . .
C131 C132 C128 119.90(3) . .
C131 C132 H132 120.0 . .
C128 C132 H132 120.0 . .
C134 C133 C138 120.0 . .
C134 C133 N24 123.79(3) . .
C138 C133 N24 116.20(3) . .
C135 C134 C133 120.0 . .
C135 C134 H134 120.0 . .
C133 C134 H134 120.0 . .
C134 C135 C136 120.0 . .
C134 C135 H135 120.0 . .
C136 C135 H135 120.0 . .
C135 C136 C137 120.0 . .
C135 C136 H136 120.0 . .
C137 C136 H136 120.0 . .
C138 C137 C136 120.0 . .
C138 C137 H137 120.0 . .
C136 C137 H137 120.0 . .
C137 C138 C133 120.0 . .
C137 C138 H138 120.0 . .
C133 C138 H138 120.0 . .
N24 C139 C140 119.16(3) . .
N24 C139 H139 120.4 . .
C140 C139 H139 120.4 . .
N23 C140 C144 122.18(3) . .
N23 C140 C139 112.20(3) . .
C144 C140 C139 125.42(3) . .
N23 C141 C142 124.09(3) . .
N23 C141 H141 118.0 . .
C142 C141 H141 118.0 . .
C143 C142 C141 117.96(3) . .
C143 C142 C142 122.35(4) . 2_656
C141 C142 C142 119.69(3) . 2_656
C144 C143 C142 119.33(3) . .
C144 C143 H143 120.3 . .
C142 C143 H143 120.3 . .
C143 C144 C140 118.01(3) . .
C143 C144 H144 121.0 . .
C140 C144 H144 121.0 . .
F5 C147 F7 109.50(6) . .
F5 C147 F6 110.89(6) . .
F7 C147 F6 95.33(5) . .
F5 C147 S3 120.05(5) . .
F7 C147 S3 112.55(5) . .
F6 C147 S3 105.62(5) . .
F10 C148 F9 105.38(6) . .
F10 C148 F8 118.09(6) . .
F9 C148 F8 91.96(5) . .
F10 C148 S4 114.09(5) . .
F9 C148 S4 113.30(5) . .
F8 C148 S4 111.73(5) . .
F11 C149 F12 117.83(5) . .
F11 C149 F13 105.10(5) . .
F12 C149 F13 102.74(6) . .
F11 C149 S5 109.66(5) . .
F12 C149 S5 118.12(5) . .
F13 C149 S5 100.60(4) . .
F16 C150 F15 120.87(6) . .
F16 C150 F14 113.49(6) . .
F15 C150 F14 90.81(6) . .
F16 C150 S6 113.12(6) . .
F15 C150 S6 110.97(5) . .
F14 C150 S6 104.42(4) . .
C7 N1 C1 121.06(3) . .
C7 N1 Fe1 118.08(3) . .
C1 N1 Fe1 120.52(2) . .
C8 N2 C9 117.59(3) . .
C8 N2 Fe1 115.75(3) . .
C9 N2 Fe1 125.170(18) . .
C14 N3 C15 120.43(3) . .
C14 N3 Fe2 127.30(4) . .
C15 N3 Fe2 112.10(3) . .
C18 N4 C19 121.71(3) . .
C18 N4 Fe2 115.38(2) . .
C19 N4 Fe2 122.36(2) . .
C31 N5 C25 118.71(2) . .
C31 N5 Fe1 115.42(2) . .
C25 N5 Fe1 125.41(2) . .
C32 N6 C33 120.15(3) . .
C32 N6 Fe1 112.37(3) . .
C33 N6 Fe1 127.40(2) . .
C39 N7 C38 117.03(3) . .
C39 N7 Fe2 114.68(3) . 2_755
C38 N7 Fe2 128.27(2) . 2_755
C42 N8 C43 122.26(2) . .
C42 N8 Fe2 110.99(2) . 2_755
C43 N8 Fe2 126.33(2) . 2_755
C55 N9 C49 116.77(3) . .
C55 N9 Fe1 115.63(3) . .
C49 N9 Fe1 127.58(3) . .
C63 N11 C62 120.41(3) . .
C63 N11 Fe2 112.31(3) . .
C62 N11 Fe2 126.74(2) . .
C66 N12 C67 117.96(3) . .
C66 N12 Fe2 116.94(3) . .
C67 N12 Fe2 125.04(3) . .
C79 N13 C73 115.39(2) . .
C79 N13 Fe3 114.97(2) . .
C73 N13 Fe3 129.51(2) . .
C81 N14 C80 119.24(2) . .
C81 N14 Fe3 129.126(18) . .
C80 N14 Fe3 111.12(2) . .
C86 N15 C87 116.36(3) . .
C86 N15 Fe4 126.606(18) . .
C87 N15 Fe4 117.02(2) . .
C90 N16 C91 116.43(3) . .
C90 N16 Fe4 113.63(3) . .
C91 N16 Fe4 128.95(2) . .
C103 N17 C97 117.18(2) . .
C103 N17 Fe3 112.77(2) . .
C97 N17 Fe3 128.77(2) . .
C105 N18 C104 116.92(3) . .
C105 N18 Fe3 130.70(2) . .
C104 N18 Fe3 112.36(2) . .
C110 N19 C111 119.58(3) . .
C110 N19 Fe4 127.08(2) . 2_656
C111 N19 Fe4 113.09(2) . 2_656
C114 N20 C115 114.48(2) . .
C114 N20 Fe4 116.96(2) . 2_656
C115 N20 Fe4 127.92(2) . 2_656
C127 N21 C121 113.21(3) . .
C127 N21 Fe3 116.97(3) . .
C121 N21 Fe3 129.06(3) . .
C128 N22 C129 117.58(3) . .
C128 N22 Fe3 114.59(3) . .
C129 N22 Fe3 127.05(2) . .
C141 N23 C140 117.08(3) . .
C141 N23 Fe4 128.56(2) . .
C140 N23 Fe4 114.36(3) . .
C139 N24 C133 119.65(3) . .
C139 N24 Fe4 112.39(2) . .
C133 N24 Fe4 126.00(2) . .
S6 N27 S5 119.73(3) . .
S3 N28 S4 112.61(3) . .
N1A C1A C2A 175.19(5) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N2A C3A C4A 171.27(5) . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C6B C5B N3B 168.10(6) . .
C5B C6B H6B1 109.5 . .
C5B C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5B C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
N4A C7A C8A 173.06(6) . .
C7A C8A H8A1 109.5 . .
C7A C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C7A C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
N5A C9A C10A 165.10(5) . .
C9A C10A H10A 109.5 . .
C9A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
O1 S1 O1A 117.3 . .
O1 S1 O1B 115.7 . .
O1A S1 O1B 111.9 . .
O1 S1 C145 105.6 . .
O1A S1 C145 103.0 . .
O1B S1 C145 100.7 . .
F1 C145 F1A 107.8 . .
F1 C145 F1B 106.4 . .
F1A C145 F1B 107.1 . .
F1 C145 S1 111.8 . .
F1A C145 S1 109.7 . .
F1B C145 S1 113.8 . .
O2 S2 O2B 118.8 . .
O2 S2 O2A 113.8 . .
O2B S2 O2A 110.2 . .
O2 S2 C146 107.3 . .
O2B S2 C146 103.1 . .
O2A S2 C146 101.3 . .
F2 C146 F2A 107.8 . .
F2 C146 F2B 106.4 . .
F2A C146 F2B 107.2 . .
F2 C146 S2 109.8 . .
F2A C146 S2 111.0 . .
F2B C146 S2 114.4 . .
O5 S3 N28 131.39(3) . .
O5 S3 O6 114.58(3) . .
N28 S3 O6 99.25(3) . .
O5 S3 C147 112.08(3) . .
N28 S3 C147 99.85(3) . .
O6 S3 C147 92.04(3) . .
O8 S4 O7 126.15(3) . .
O8 S4 C148 112.03(3) . .
O7 S4 C148 105.35(3) . .
O8 S4 N28 113.52(2) . .
O7 S4 N28 91.62(3) . .
C148 S4 N28 104.96(3) . .
O10 S5 O9 114.98(3) . .
O10 S5 N27 113.42(3) . .
O9 S5 N27 107.84(3) . .
O10 S5 C149 110.01(3) . .
O9 S5 C149 108.81(3) . .
N27 S5 C149 100.77(3) . .
O11 S6 O12 122.87(2) . .
O11 S6 N27 120.07(3) . .
O12 S6 N27 105.00(3) . .
O11 S6 C150 99.32(3) . .
O12 S6 C150 104.75(3) . .
N27 S6 C150 101.09(4) . .
N9 Fe1 N5 97.29(3) . .
N9 Fe1 N1 99.777(18) . .
N5 Fe1 N1 95.59(2) . .
N9 Fe1 N10 81.31(2) . .
N5 Fe1 N10 176.52(3) . .
N1 Fe1 N10 87.80(2) . .
N9 Fe1 N6 90.063(17) . .
N5 Fe1 N6 79.79(2) . .
N1 Fe1 N6 169.63(3) . .
N10 Fe1 N6 96.99(2) . .
N9 Fe1 N2 173.24(3) . .
N5 Fe1 N2 88.93(2) . .
N1 Fe1 N2 76.875(18) . .
N10 Fe1 N2 92.63(2) . .
N6 Fe1 N2 93.668(17) . .
N7 Fe2 N12 86.161(17) 2_755 .
N7 Fe2 N8 80.75(2) 2_755 2_755
N12 Fe2 N8 97.52(2) . 2_755
N7 Fe2 N4 173.062(9) 2_755 .
N12 Fe2 N4 100.776(18) . .
N8 Fe2 N4 98.06(2) 2_755 .
N7 Fe2 N11 93.063(19) 2_755 .
N12 Fe2 N11 79.60(2) . .
N8 Fe2 N11 173.374(11) 2_755 .
N4 Fe2 N11 88.36(2) . .
N7 Fe2 N3 93.516(17) 2_755 .
N12 Fe2 N3 173.18(3) . .
N8 Fe2 N3 89.14(2) 2_755 .
N4 Fe2 N3 79.613(18) . .
N11 Fe2 N3 93.62(2) . .
N18 Fe3 N21 90.427(17) . .
N18 Fe3 N13 174.83(3) . .
N21 Fe3 N13 94.521(18) . .
N18 Fe3 N22 95.73(2) . .
N21 Fe3 N22 80.40(2) . .
N13 Fe3 N22 86.58(2) . .
N18 Fe3 N14 92.100(17) . .
N21 Fe3 N14 177.27(3) . .
N13 Fe3 N14 82.981(17) . .
N22 Fe3 N14 98.30(2) . .
N18 Fe3 N17 81.93(2) . .
N21 Fe3 N17 97.85(2) . .
N13 Fe3 N17 95.90(2) . .
N22 Fe3 N17 177.09(3) . .
N14 Fe3 N17 83.54(2) . .
N15 Fe4 N20 90.38(2) . 2_656
N15 Fe4 N23 93.86(2) . .
N20 Fe4 N23 174.276(8) 2_656 .
N15 Fe4 N16 81.163(18) . .
N20 Fe4 N16 97.51(2) 2_656 .
N23 Fe4 N16 86.96(2) . .
N15 Fe4 N19 95.439(17) . 2_656
N20 Fe4 N19 81.887(19) 2_656 2_656
N23 Fe4 N19 93.863(19) . 2_656
N16 Fe4 N19 176.555(10) . 2_656
N15 Fe4 N24 173.60(3) . .
N20 Fe4 N24 95.45(2) 2_656 .
N23 Fe4 N24 80.51(2) . .
N16 Fe4 N24 95.431(18) . .
N19 Fe4 N24 88.006(18) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 N1 1.4995(5) .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 N1 1.1919(5) .
C7 C8 1.4821(5) .
C7 H7 0.9500 .
C8 N2 1.2902(4) .
C8 C12 1.3886(5) .
C9 N2 1.3661(5) .
C9 C10 1.3823(4) .
C9 H9 0.9500 .
C10 C11 1.4109(4) .
C10 C13 1.4413(5) .
C11 C12 1.2809(5) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C17 1.4003(4) .
C13 C14 1.4039(5) .
C14 N3 1.2618(5) .
C14 H14 0.9500 .
C15 N3 1.2668(4) .
C15 C16 1.4053(5) .
C15 C18 1.4475(5) .
C16 C17 1.3836(5) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N4 1.2790(5) .
C18 H18 0.9500 .
C19 C20 1.3677(6) .
C19 N4 1.3985(5) .
C19 C24 1.4787(6) .
C20 C21 1.4295(6) .
C20 H20 0.9500 .
C21 C22 1.3634(7) .
C21 H21 0.9500 .
C22 C23 1.2393(6) .
C22 H22 0.9500 .
C23 C24 1.3557(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 N5 1.4259(4) .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N5 1.3240(5) .
C31 C32 1.4302(5) .
C31 H31 0.9500 .
C32 C36 1.2448(5) .
C32 N6 1.3098(4) .
C33 C34 1.3798(5) .
C33 N6 1.3867(5) .
C33 H33 0.9500 .
C34 C35 1.3889(5) .
C34 C37 1.4150(5) .
C35 C36 1.4238(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C41 1.3114(5) .
C37 C38 1.4709(5) .
C38 N7 1.3289(5) .
C38 H38 0.9500 .
C39 N7 1.3129(4) .
C39 C42 1.3626(5) .
C39 C40 1.4971(6) .
C40 C41 1.5061(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 N8 1.2978(5) .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 C48 1.3900 .
C43 N8 1.4340(4) .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 C47 1.3900 .
C46 H46 0.9500 .
C47 C48 1.3900 .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 C50 1.3292(5) .
C49 C54 1.3729(5) .
C49 N9 1.4304(5) .
C50 C51 1.3111(5) .
C50 H50 0.9500 .
C51 C52 1.4652(5) .
C51 H51 0.9500 .
C52 C53 1.3072(5) .
C52 H52 0.9500 .
C53 C54 1.4034(6) .
C53 H53 0.9500 .
C54 H54 0.9500 .
C55 N9 1.3733(5) .
C55 C56 1.4080(4) .
C55 H55 0.9500 .
C56 N10 1.3900 .
C56 C60 1.3900 .
N10 C57 1.3900 .
N10 Fe1 2.0085(5) .
C57 C58 1.3900 .
C57 H57 0.9500 .
C58 C59 1.3900 .
C58 C58 1.4395 2_755
C59 C60 1.3900 .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C65 1.3633(5) .
C61 C62 1.3850(5) .
C61 C61 1.4627(7) 2_755
C62 N11 1.3975(5) .
C62 H62 0.9500 .
C63 N11 1.3021(5) .
C63 C64 1.4271(5) .
C63 C66 1.4562(6) .
C64 C65 1.4130(6) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 N12 1.2079(5) .
C66 H66 0.9500 .
C67 C72 1.3148(6) .
C67 C68 1.3228(6) .
C67 N12 1.4893(5) .
C68 C69 1.3910(6) .
C68 H68 0.9500 .
C69 C70 1.4034(6) .
C69 H69 0.9500 .
C70 C71 1.2388(6) .
C70 H70 0.9500 .
C71 C72 1.4049(5) .
C71 H71 0.9500 .
C72 H72 0.9500 .
C73 N13 1.3884(4) .
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 H76 0.9500 .
C77 C78 1.3900 .
C77 H77 0.9500 .
C78 H78 0.9500 .
C79 N13 1.2849(5) .
C79 C80 1.4455(5) .
C79 H79 0.9500 .
C80 C84 1.3789(5) .
C80 N14 1.4066(4) .
C81 N14 1.3254(4) .
C81 C82 1.3889(4) .
C81 H81 0.9500 .
C82 C83 1.3674(5) .
C82 C85 1.5270(5) .
C83 C84 1.4942(6) .
C83 H83 0.9500 .
C84 H84 0.9500 .
C85 C89 1.3286(5) .
C85 C86 1.4309(5) .
C86 N15 1.3683(5) .
C86 H86 0.9500 .
C87 C88 1.3839(5) .
C87 N15 1.4177(4) .
C87 C90 1.4819(5) .
C88 C89 1.3423(5) .
C88 H88 0.9500 .
C89 H89 0.9500 .
C90 N16 1.2914(6) .
C90 H90 0.9500 .
C91 C92 1.3900 .
C91 C96 1.3900 .
C91 N16 1.4051(5) .
C92 C93 1.3900 .
C92 H92 0.9500 .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 C95 1.3900 .
C94 H94 0.9500 .
C95 C96 1.3900 .
C95 H95 0.9500 .
C96 H96 0.9500 .
C97 C98 1.3900 .
C97 C102 1.3900 .
C97 N17 1.4311(4) .
C98 C99 1.3900 .
C98 H98 0.9500 .
C99 C100 1.3900 .
C99 H99 0.9500 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 C102 1.3900 .
C101 H101 0.9500 .
C102 H102 0.9500 .
C103 N17 1.2288(4) .
C103 C104 1.4332(5) .
C103 H103 0.9500 .
C104 N18 1.4320(4) .
C104 C108 1.5169(5) .
C105 N18 1.3041(5) .
C105 C106 1.4335(5) .
C105 H105 0.9500 .
C106 C107 1.3109(5) .
C106 C109 1.5843(6) .
C107 C108 1.4537(5) .
C107 H107 0.9500 .
C108 H108 0.9500 .
C109 C110 1.3398(5) .
C109 C113 1.3800(4) .
C110 N19 1.3047(5) .
C110 H110 0.9500 .
C111 C112 1.3035(5) .
C111 N19 1.3898(4) .
C111 C114 1.5193(5) .
C112 C113 1.3210(5) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C114 N20 1.2850(4) .
C114 H114 0.9500 .
C115 C116 1.3595(5) .
C115 N20 1.4131(5) .
C115 C120 1.4547(5) .
C116 C117 1.3621(5) .
C116 H116 0.9500 .
C117 C118 1.3697(5) .
C117 H117 0.9500 .
C118 C119 1.4114(5) .
C118 H118 0.9500 .
C119 C120 1.3504(5) .
C119 H119 0.9500 .
C120 H120 0.9500 .
C121 N21 1.4074(5) .
C121 C126 1.4428(6) .
C121 C122 1.4662(6) .
C122 C123 1.5096(6) .
C122 H122 0.9500 .
C123 C124 1.1548(6) .
C123 H123 0.9500 .
C124 C125 1.5432(7) .
C124 H124 0.9500 .
C125 C126 1.3180(6) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 N21 1.2061(5) .
C127 C128 1.5117(6) .
C127 H127 0.9500 .
C128 N22 1.2795(5) .
C128 C132 1.4307(5) .
C129 N22 1.3214(5) .
C129 C130 1.3697(5) .
C129 H129 0.9500 .
C130 C131 1.3451(5) .
C130 C130 1.6051(8) 2_656
C131 C132 1.3461(6) .
C131 H131 0.9500 .
C132 H132 0.9500 .
C133 C134 1.3900 .
C133 C138 1.3900 .
C133 N24 1.4089(4) .
C134 C135 1.3900 .
C134 H134 0.9500 .
C135 C136 1.3900 .
C135 H135 0.9500 .
C136 C137 1.3900 .
C136 H136 0.9500 .
C137 C138 1.3900 .
C137 H137 0.9500 .
C138 H138 0.9500 .
C139 N24 1.2859(5) .
C139 C140 1.4304(5) .
C139 H139 0.9500 .
C140 N23 1.3742(4) .
C140 C144 1.4123(5) .
C141 N23 1.3011(5) .
C141 C142 1.4181(5) .
C141 H141 0.9500 .
C142 C143 1.3907(5) .
C142 C142 1.5278(7) 2_656
C143 C144 1.3714(5) .
C143 H143 0.9500 .
C144 H144 0.9500 .
C147 F5 1.3227(8) .
C147 F7 1.3979(9) .
C147 F6 1.4488(8) .
C147 S3 1.8326(8) .
C148 F10 1.1877(9) .
C148 F9 1.3438(8) .
C148 F8 1.4043(8) .
C148 S4 1.6651(8) .
C149 F11 1.3376(8) .
C149 F12 1.3593(8) .
C149 F13 1.4151(9) .
C149 S5 1.7418(8) .
C150 F16 1.2021(8) .
C150 F15 1.2634(8) .
C150 F14 1.4320(9) .
C150 S6 1.7960(7) .
N1 Fe1 2.0052(4) .
N2 Fe1 2.0393(5) .
N3 Fe2 2.0053(5) .
N4 Fe2 1.9689(4) .
N5 Fe1 1.9849(4) .
N6 Fe1 2.0283(4) .
N7 Fe2 1.9383(4) 2_755
N8 Fe2 1.9687(5) 2_755
N9 Fe1 1.9659(5) .
N11 Fe2 1.9998(5) .
N12 Fe2 1.9649(5) .
N13 Fe3 1.9442(4) .
N14 Fe3 1.9645(5) .
N15 Fe4 1.9298(5) .
N16 Fe4 1.9823(4) .
N17 Fe3 1.9800(4) .
N18 Fe3 1.9360(4) .
N19 Fe4 1.9835(4) 2_656
N20 Fe4 1.9686(4) 2_656
N21 Fe3 1.9407(5) .
N22 Fe3 1.9564(4) .
N23 Fe4 1.9768(5) .
N24 Fe4 2.0183(5) .
N27 S6 1.5306(5) .
N27 S5 1.6667(5) .
N28 S3 1.6248(4) .
N28 S4 1.7315(4) .
C1A N1A 1.1615(6) .
C1A C2A 1.5168(8) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C3A N2A 1.1061(7) .
C3A C4A 1.4146(8) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5B C6B 1.3575(8) .
C5B N3B 1.5299(7) .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7A N4A 0.9727(7) .
C7A C8A 1.4706(9) .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C9A N5A 0.9732(6) .
C9A C10A 1.4918(6) .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
O5 S3 1.2007(4) .
O6 S3 1.7051(4) .
O7 S4 1.5010(4) .
O8 S4 1.2915(5) .
O9 S5 1.4669(4) .
O10 S5 1.4329(5) .
O11 S6 1.3287(4) .
O12 S6 1.4142(4) .
S1 O1 1.3737 .
S1 O1A 1.4337 .
S1 O1B 1.4792 .
S1 C145 1.8131 .
C145 F1 1.3202 .
C145 F1A 1.3226 .
C145 F1B 1.3307 .
S2 O2 1.3613 .
S2 O2B 1.4443 .
S2 O2A 1.4997 .
S2 C146 1.7914 .
C146 F2 1.3202 .
C146 F2A 1.3225 .
C146 F2B 1.3308 .
Fe2 N7 1.9383(4) 2_755
Fe2 N8 1.9687(5) 2_755
Fe4 N20 1.9686(4) 2_656
Fe4 N19 1.9835(4) 2_656
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_4
C6 C1 C2 C3 0.0 . .
N1 C1 C2 C3 -179.76(4) . .
C1 C2 C3 C4 0.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C4 C5 C6 C1 0.0 . .
C2 C1 C6 C5 0.0 . .
N1 C1 C6 C5 179.71(4) . .
N1 C7 C8 N2 -1.59(4) . .
N1 C7 C8 C12 172.91(3) . .
N2 C9 C10 C11 -0.89(4) . .
N2 C9 C10 C13 -172.08(2) . .
C9 C10 C11 C12 4.50(4) . .
C13 C10 C11 C12 175.29(2) . .
C10 C11 C12 C8 -7.74(4) . .
N2 C8 C12 C11 7.98(4) . .
C7 C8 C12 C11 -165.88(3) . .
C9 C10 C13 C17 56.42(4) . .
C11 C10 C13 C17 -113.90(4) . .
C9 C10 C13 C14 -132.58(3) . .
C11 C10 C13 C14 57.10(4) . .
C17 C13 C14 N3 -4.72(4) . .
C10 C13 C14 N3 -176.50(2) . .
N3 C15 C16 C17 3.06(4) . .
C18 C15 C16 C17 -167.79(2) . .
C15 C16 C17 C13 -3.65(4) . .
C14 C13 C17 C16 4.12(3) . .
C10 C13 C17 C16 175.66(2) . .
N3 C15 C18 N4 9.86(3) . .
C16 C15 C18 N4 -179.03(2) . .
N4 C19 C20 C21 -179.33(3) . .
C24 C19 C20 C21 -4.68(5) . .
C19 C20 C21 C22 9.56(5) . .
C20 C21 C22 C23 -12.48(6) . .
C21 C22 C23 C24 9.78(7) . .
C22 C23 C24 C19 -3.43(5) . .
C20 C19 C24 C23 1.23(5) . .
N4 C19 C24 C23 176.24(3) . .
C30 C25 C26 C27 0.0 . .
N5 C25 C26 C27 178.99(4) . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
N5 C25 C30 C29 -179.07(4) . .
N5 C31 C32 C36 179.21(3) . .
N5 C31 C32 N6 2.70(4) . .
N6 C33 C34 C35 9.51(4) . .
N6 C33 C34 C37 -170.81(2) . .
C33 C34 C35 C36 -15.36(4) . .
C37 C34 C35 C36 164.98(3) . .
N6 C32 C36 C35 -5.89(5) . .
C31 C32 C36 C35 177.64(3) . .
C34 C35 C36 C32 14.72(4) . .
C33 C34 C37 C41 45.87(4) . .
C35 C34 C37 C41 -134.46(4) . .
C33 C34 C37 C38 -133.44(3) . .
C35 C34 C37 C38 46.23(4) . .
C41 C37 C38 N7 7.20(4) . .
C34 C37 C38 N7 -173.46(3) . .
N7 C39 C40 C41 -0.37(5) . .
C42 C39 C40 C41 -172.84(3) . .
C34 C37 C41 C40 171.40(3) . .
C38 C37 C41 C40 -9.28(4) . .
C39 C40 C41 C37 6.49(5) . .
N7 C39 C42 N8 10.77(4) . .
C40 C39 C42 N8 -176.17(3) . .
C48 C43 C44 C45 0.0 . .
N8 C43 C44 C45 178.63(4) . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 C48 0.0 . .
C46 C47 C48 C43 0.0 . .
C44 C43 C48 C47 0.0 . .
N8 C43 C48 C47 -178.55(4) . .
C54 C49 C50 C51 3.67(5) . .
N9 C49 C50 C51 -176.50(3) . .
C49 C50 C51 C52 -3.97(5) . .
C50 C51 C52 C53 3.00(4) . .
C51 C52 C53 C54 -1.96(4) . .
C50 C49 C54 C53 -2.36(4) . .
N9 C49 C54 C53 177.80(3) . .
C52 C53 C54 C49 1.73(5) . .
N9 C55 C56 N10 8.25(3) . .
N9 C55 C56 C60 177.116(18) . .
C60 C56 N10 C57 0.0 . .
C55 C56 N10 C57 169.19(4) . .
C60 C56 N10 Fe1 -177.06(3) . .
C55 C56 N10 Fe1 -7.870(18) . .
C56 N10 C57 C58 0.0 . .
Fe1 N10 C57 C58 176.55(3) . .
N10 C57 C58 C59 0.0 . .
N10 C57 C58 C58 -175.5 . 2_755
C57 C58 C59 C60 0.0 . .
C58 C58 C59 C60 175.1 2_755 .
C58 C59 C60 C56 0.0 . .
N10 C56 C60 C59 0.0 . .
C55 C56 C60 C59 -168.47(4) . .
C65 C61 C62 N11 -1.65(5) . .
C61 C61 C62 N11 -177.98(2) 2_755 .
N11 C63 C64 C65 -9.86(5) . .
C66 C63 C64 C65 176.54(3) . .
C62 C61 C65 C64 -8.15(5) . .
C61 C61 C65 C64 168.10(3) 2_755 .
C63 C64 C65 C61 13.76(5) . .
N11 C63 C66 N12 -4.67(5) . .
C64 C63 C66 N12 169.24(3) . .
C72 C67 C68 C69 1.69(5) . .
N12 C67 C68 C69 -174.51(3) . .
C67 C68 C69 C70 -5.53(5) . .
C68 C69 C70 C71 4.33(5) . .
C69 C70 C71 C72 0.61(5) . .
C68 C67 C72 C71 3.59(5) . .
N12 C67 C72 C71 -179.93(3) . .
C70 C71 C72 C67 -4.84(5) . .
N13 C73 C74 C75 -176.65(4) . .
C78 C73 C74 C75 0.0 . .
C73 C74 C75 C76 0.0 . .
C74 C75 C76 C77 0.0 . .
C75 C76 C77 C78 0.0 . .
C76 C77 C78 C73 0.0 . .
N13 C73 C78 C77 177.26(4) . .
C74 C73 C78 C77 0.0 . .
N13 C79 C80 C84 -169.92(3) . .
N13 C79 C80 N14 11.51(3) . .
N14 C81 C82 C83 -6.29(4) . .
N14 C81 C82 C85 176.77(2) . .
C81 C82 C83 C84 9.13(4) . .
C85 C82 C83 C84 -173.79(3) . .
N14 C80 C84 C83 -0.63(5) . .
C79 C80 C84 C83 -179.09(3) . .
C82 C83 C84 C80 -5.77(5) . .
C83 C82 C85 C89 131.43(4) . .
C81 C82 C85 C89 -51.54(4) . .
C83 C82 C85 C86 -52.53(4) . .
C81 C82 C85 C86 124.50(3) . .
C89 C85 C86 N15 -8.45(4) . .
C82 C85 C86 N15 175.41(2) . .
N15 C87 C88 C89 -5.93(4) . .
C90 C87 C88 C89 -178.40(3) . .
C86 C85 C89 C88 12.03(4) . .
C82 C85 C89 C88 -171.98(2) . .
C87 C88 C89 C85 -4.89(4) . .
C88 C87 C90 N16 -179.44(3) . .
N15 C87 C90 N16 7.19(4) . .
C96 C91 C92 C93 0.0 . .
N16 C91 C92 C93 176.47(4) . .
C91 C92 C93 C94 0.0 . .
C92 C93 C94 C95 0.0 . .
C93 C94 C95 C96 0.0 . .
C94 C95 C96 C91 0.0 . .
C92 C91 C96 C95 0.0 . .
N16 C91 C96 C95 -176.36(4) . .
C102 C97 C98 C99 0.0 . .
N17 C97 C98 C99 -173.46(4) . .
C97 C98 C99 C100 0.0 . .
C98 C99 C100 C101 0.0 . .
C99 C100 C101 C102 0.0 . .
C100 C101 C102 C97 0.0 . .
C98 C97 C102 C101 0.0 . .
N17 C97 C102 C101 174.01(4) . .
N17 C103 C104 N18 1.11(3) . .
N17 C103 C104 C108 178.95(2) . .
N18 C105 C106 C107 7.03(4) . .
N18 C105 C106 C109 -179.73(2) . .
C105 C106 C107 C108 -6.96(4) . .
C109 C106 C107 C108 179.47(2) . .
C106 C107 C108 C104 7.84(4) . .
N18 C104 C108 C107 -9.53(3) . .
C103 C104 C108 C107 172.96(2) . .
C107 C106 C109 C110 -47.51(4) . .
C105 C106 C109 C110 139.22(3) . .
C107 C106 C109 C113 128.30(3) . .
C105 C106 C109 C113 -44.96(4) . .
C113 C109 C110 N19 -3.06(4) . .
C106 C109 C110 N19 172.74(2) . .
N19 C111 C112 C113 -3.87(4) . .
C114 C111 C112 C113 175.76(2) . .
C111 C112 C113 C109 5.56(4) . .
C110 C109 C113 C112 -2.18(4) . .
C106 C109 C113 C112 -177.86(2) . .
C112 C111 C114 N20 -176.31(3) . .
N19 C111 C114 N20 3.35(3) . .
N20 C115 C116 C117 171.49(3) . .
C120 C115 C116 C117 -3.07(6) . .
C115 C116 C117 C118 0.54(6) . .
C116 C117 C118 C119 1.88(6) . .
C117 C118 C119 C120 -1.61(5) . .
C118 C119 C120 C115 -0.95(5) . .
C116 C115 C120 C119 3.28(5) . .
N20 C115 C120 C119 -171.70(3) . .
N21 C121 C122 C123 -179.78(3) . .
C126 C121 C122 C123 2.12(5) . .
C121 C122 C123 C124 -3.68(5) . .
C122 C123 C124 C125 -4.42(6) . .
C123 C124 C125 C126 14.22(7) . .
C124 C125 C126 C121 -15.20(7) . .
N21 C121 C126 C125 -169.72(5) . .
C122 C121 C126 C125 8.31(7) . .
N21 C127 C128 N22 8.85(4) . .
N21 C127 C128 C132 -169.50(3) . .
N22 C129 C130 C131 -4.63(6) . .
N22 C129 C130 C130 -177.74(3) . 2_656
C129 C130 C131 C132 11.89(5) . .
C130 C130 C131 C132 -174.49(3) 2_656 .
C130 C131 C132 C128 -11.50(5) . .
N22 C128 C132 C131 3.70(5) . .
C127 C128 C132 C131 -178.08(3) . .
C138 C133 C134 C135 0.0 . .
N24 C133 C134 C135 -178.94(4) . .
C133 C134 C135 C136 0.0 . .
C134 C135 C136 C137 0.0 . .
C135 C136 C137 C138 0.0 . .
C136 C137 C138 C133 0.0 . .
C134 C133 C138 C137 0.0 . .
N24 C133 C138 C137 179.02(4) . .
N24 C139 C140 N23 3.73(5) . .
N24 C139 C140 C144 178.75(3) . .
N23 C141 C142 C143 -3.69(5) . .
N23 C141 C142 C142 175.95(2) . 2_656
C141 C142 C143 C144 -0.10(5) . .
C142 C142 C143 C144 -179.73(2) 2_656 .
C142 C143 C144 C140 8.53(5) . .
N23 C140 C144 C143 -14.39(5) . .
C139 C140 C144 C143 171.06(3) . .
C8 C7 N1 C1 172.43(2) . .
C8 C7 N1 Fe1 -0.78(4) . .
C2 C1 N1 C7 83.50(4) . .
C6 C1 N1 C7 -96.23(4) . .
C2 C1 N1 Fe1 -103.46(3) . .
C6 C1 N1 Fe1 76.81(3) . .
C12 C8 N2 C9 -4.58(4) . .
C7 C8 N2 C9 169.91(2) . .
C12 C8 N2 Fe1 -171.39(2) . .
C7 C8 N2 Fe1 3.09(3) . .
C10 C9 N2 C8 1.08(4) . .
C10 C9 N2 Fe1 166.527(19) . .
C13 C14 N3 C15 4.26(4) . .
C13 C14 N3 Fe2 -170.60(2) . .
C16 C15 N3 C14 -3.14(4) . .
C18 C15 N3 C14 168.23(2) . .
C16 C15 N3 Fe2 172.445(19) . .
C18 C15 N3 Fe2 -16.19(3) . .
C15 C18 N4 C19 173.70(2) . .
C15 C18 N4 Fe2 2.04(3) . .
C20 C19 N4 C18 -97.49(4) . .
C24 C19 N4 C18 88.12(4) . .
C20 C19 N4 Fe2 73.59(4) . .
C24 C19 N4 Fe2 -100.80(4) . .
C32 C31 N5 C25 177.62(2) . .
C32 C31 N5 Fe1 5.02(3) . .
C26 C25 N5 C31 -95.21(3) . .
C30 C25 N5 C31 83.82(3) . .
C26 C25 N5 Fe1 76.59(3) . .
C30 C25 N5 Fe1 -104.38(2) . .
C36 C32 N6 C33 -2.38(4) . .
C31 C32 N6 C33 174.29(2) . .
C36 C32 N6 Fe1 174.60(2) . .
C31 C32 N6 Fe1 -8.73(3) . .
C34 C33 N6 C32 0.35(4) . .
C34 C33 N6 Fe1 -176.133(19) . .
C42 C39 N7 C38 170.95(3) . .
C40 C39 N7 C38 -2.26(4) . .
C42 C39 N7 Fe2 -7.47(3) . 2_755
C40 C39 N7 Fe2 179.31(2) . 2_755
C37 C38 N7 C39 -0.84(4) . .
C37 C38 N7 Fe2 177.34(2) . 2_755
C39 C42 N8 C43 178.59(2) . .
C39 C42 N8 Fe2 -8.40(4) . 2_755
C44 C43 N8 C42 -114.52(3) . .
C48 C43 N8 C42 64.06(3) . .
C44 C43 N8 Fe2 73.58(3) . 2_755
C48 C43 N8 Fe2 -107.83(2) . 2_755
C56 C55 N9 C49 176.54(2) . .
C56 C55 N9 Fe1 -4.58(3) . .
C50 C49 N9 C55 -111.33(4) . .
C54 C49 N9 C55 68.50(4) . .
C50 C49 N9 Fe1 69.94(4) . .
C54 C49 N9 Fe1 -110.23(3) . .
C64 C63 N11 C62 -0.33(5) . .
C66 C63 N11 C62 173.80(3) . .
C64 C63 N11 Fe2 -172.52(3) . .
C66 C63 N11 Fe2 1.61(4) . .
C61 C62 N11 C63 6.15(5) . .
C61 C62 N11 Fe2 177.13(3) . .
C63 C66 N12 C67 -177.11(3) . .
C63 C66 N12 Fe2 5.37(4) . .
C72 C67 N12 C66 -90.63(4) . .
C68 C67 N12 C66 85.62(5) . .
C72 C67 N12 Fe2 86.67(4) . .
C68 C67 N12 Fe2 -97.07(4) . .
C80 C79 N13 C73 171.42(2) . .
C80 C79 N13 Fe3 -12.23(3) . .
C74 C73 N13 C79 -83.76(3) . .
C78 C73 N13 C79 99.33(3) . .
C74 C73 N13 Fe3 100.54(3) . .
C78 C73 N13 Fe3 -76.37(3) . .
C82 C81 N14 C80 -0.45(3) . .
C82 C81 N14 Fe3 -171.419(17) . .
C84 C80 N14 C81 3.80(4) . .
C79 C80 N14 C81 -177.59(2) . .
C84 C80 N14 Fe3 176.29(3) . .
C79 C80 N14 Fe3 -5.09(3) . .
C85 C86 N15 C87 -1.55(3) . .
C85 C86 N15 Fe4 177.139(18) . .
C88 C87 N15 C86 8.82(4) . .
C90 C87 N15 C86 -177.31(2) . .
C88 C87 N15 Fe4 -170.00(2) . .
C90 C87 N15 Fe4 3.87(3) . .
C87 C90 N16 C91 175.85(2) . .
C87 C90 N16 Fe4 -14.49(4) . .
C92 C91 N16 C90 97.03(3) . .
C96 C91 N16 C90 -86.56(3) . .
C92 C91 N16 Fe4 -70.76(3) . .
C96 C91 N16 Fe4 105.65(3) . .
C104 C103 N17 C97 -179.56(2) . .
C104 C103 N17 Fe3 -11.36(3) . .
C98 C97 N17 C103 -108.20(3) . .
C102 C97 N17 C103 78.07(3) . .
C98 C97 N17 Fe3 85.79(3) . .
C102 C97 N17 Fe3 -87.93(3) . .
C106 C105 N18 C104 -8.75(4) . .
C106 C105 N18 Fe3 169.659(19) . .
C103 C104 N18 C105 -171.38(2) . .
C108 C104 N18 C105 10.78(4) . .
C103 C104 N18 Fe3 9.92(3) . .
C108 C104 N18 Fe3 -167.92(2) . .
C109 C110 N19 C111 4.80(4) . .
C109 C110 N19 Fe4 178.679(19) . 2_656
C112 C111 N19 C110 -1.47(4) . .
C114 C111 N19 C110 178.86(2) . .
C112 C111 N19 Fe4 -176.16(2) . 2_656
C114 C111 N19 Fe4 4.16(3) . 2_656
C111 C114 N20 C115 178.92(2) . .
C111 C114 N20 Fe4 -9.53(3) . 2_656
C116 C115 N20 C114 110.40(4) . .
C120 C115 N20 C114 -74.91(4) . .
C116 C115 N20 Fe4 -60.05(5) . 2_656
C120 C115 N20 Fe4 114.64(3) . 2_656
C128 C127 N21 C121 179.70(3) . .
C128 C127 N21 Fe3 -9.37(4) . .
C126 C121 N21 C127 -70.92(5) . .
C122 C121 N21 C127 111.07(4) . .
C126 C121 N21 Fe3 119.50(4) . .
C122 C121 N21 Fe3 -58.50(4) . .
C132 C128 N22 C129 3.94(5) . .
C127 C128 N22 C129 -174.49(3) . .
C132 C128 N22 Fe3 174.48(3) . .
C127 C128 N22 Fe3 -3.95(4) . .
C130 C129 N22 C128 -3.58(5) . .
C130 C129 N22 Fe3 -172.78(3) . .
C142 C141 N23 C140 -1.60(5) . .
C142 C141 N23 Fe4 178.70(2) . .
C144 C140 N23 C141 10.76(5) . .
C139 C140 N23 C141 -174.04(3) . .
C144 C140 N23 Fe4 -169.50(3) . .
C139 C140 N23 Fe4 5.71(3) . .
C140 C139 N24 C133 -175.97(3) . .
C140 C139 N24 Fe4 -10.96(4) . .
C134 C133 N24 C139 81.15(3) . .
C138 C133 N24 C139 -97.83(3) . .
C134 C133 N24 Fe4 -81.65(2) . .
C138 C133 N24 Fe4 99.37(2) . .
O1 S1 C145 F1 -59.3 . .
O1A S1 C145 F1 177.1 . .
O1B S1 C145 F1 61.4 . .
O1 S1 C145 F1A 60.2 . .
O1A S1 C145 F1A -63.4 . .
O1B S1 C145 F1A -179.1 . .
O1 S1 C145 F1B -179.8 . .
O1A S1 C145 F1B 56.6 . .
O1B S1 C145 F1B -59.1 . .
O2 S2 C146 F2 -62.7 . .
O2B S2 C146 F2 63.6 . .
O2A S2 C146 F2 177.6 . .
O2 S2 C146 F2A 56.4 . .
O2B S2 C146 F2A -177.3 . .
O2A S2 C146 F2A -63.3 . .
O2 S2 C146 F2B 177.8 . .
O2B S2 C146 F2B -55.9 . .
O2A S2 C146 F2B 58.2 . .
S4 N28 S3 O5 31.31(4) . .
S4 N28 S3 O6 166.162(19) . .
S4 N28 S3 C147 -100.11(3) . .
F5 C147 S3 O5 -175.90(5) . .
F7 C147 S3 O5 52.97(5) . .
F6 C147 S3 O5 -49.77(5) . .
F5 C147 S3 N28 -33.28(6) . .
F7 C147 S3 N28 -164.41(4) . .
F6 C147 S3 N28 92.85(5) . .
F5 C147 S3 O6 66.47(6) . .
F7 C147 S3 O6 -64.65(5) . .
F6 C147 S3 O6 -167.40(4) . .
F10 C148 S4 O8 83.99(5) . .
F9 C148 S4 O8 -155.41(4) . .
F8 C148 S4 O8 -53.19(6) . .
F10 C148 S4 O7 -56.44(5) . .
F9 C148 S4 O7 64.16(6) . .
F8 C148 S4 O7 166.38(4) . .
F10 C148 S4 N28 -152.39(4) . .
F9 C148 S4 N28 -31.79(5) . .
F8 C148 S4 N28 70.43(5) . .
S3 N28 S4 O8 28.82(3) . .
S3 N28 S4 O7 159.81(2) . .
S3 N28 S4 C148 -93.83(3) . .
S6 N27 S5 O10 -23.65(4) . .
S6 N27 S5 O9 -152.18(3) . .
S6 N27 S5 C149 93.87(4) . .
F11 C149 S5 O10 -177.08(4) . .
F12 C149 S5 O10 44.06(6) . .
F13 C149 S5 O10 -66.70(4) . .
F11 C149 S5 O9 -50.30(5) . .
F12 C149 S5 O9 170.84(5) . .
F13 C149 S5 O9 60.09(5) . .
F11 C149 S5 N27 62.93(5) . .
F12 C149 S5 N27 -75.93(6) . .
F13 C149 S5 N27 173.31(3) . .
S5 N27 S6 O11 -15.15(4) . .
S5 N27 S6 O12 -158.71(3) . .
S5 N27 S6 C150 92.56(4) . .
F16 C150 S6 O11 60.99(5) . .
F15 C150 S6 O11 -78.58(6) . .
F14 C150 S6 O11 -175.14(4) . .
F16 C150 S6 O12 -171.28(5) . .
F15 C150 S6 O12 49.15(6) . .
F14 C150 S6 O12 -47.41(4) . .
F16 C150 S6 N27 -62.35(6) . .
F15 C150 S6 N27 158.08(5) . .
F14 C150 S6 N27 61.52(5) . .
C55 N9 Fe1 N5 177.05(2) . .
C49 N9 Fe1 N5 -4.21(3) . .
C55 N9 Fe1 N1 -85.96(3) . .
C49 N9 Fe1 N1 92.78(3) . .
C55 N9 Fe1 N10 0.27(2) . .
C49 N9 Fe1 N10 179.01(3) . .
C55 N9 Fe1 N6 97.34(3) . .
C49 N9 Fe1 N6 -83.92(3) . .
C31 N5 Fe1 N9 -96.18(2) . .
C25 N5 Fe1 N9 91.78(2) . .
C31 N5 Fe1 N1 163.18(2) . .
C25 N5 Fe1 N1 -8.85(2) . .
C31 N5 Fe1 N6 -7.44(2) . .
C25 N5 Fe1 N6 -179.47(2) . .
C31 N5 Fe1 N2 86.48(2) . .
C25 N5 Fe1 N2 -85.55(2) . .
C7 N1 Fe1 N9 175.86(2) . .
C1 N1 Fe1 N9 2.61(2) . .
C7 N1 Fe1 N5 -85.74(3) . .
C1 N1 Fe1 N5 101.02(3) . .
C7 N1 Fe1 N10 95.07(3) . .
C1 N1 Fe1 N10 -78.18(3) . .
C7 N1 Fe1 N6 -22.78(7) . .
C1 N1 Fe1 N6 163.98(4) . .
C7 N1 Fe1 N2 1.86(2) . .
C1 N1 Fe1 N2 -171.39(2) . .
C57 N10 Fe1 N9 -172.690(10) . .
C56 N10 Fe1 N9 4.083(10) . .
C57 N10 Fe1 N1 -72.450(17) . .
C56 N10 Fe1 N1 104.323(17) . .
C57 N10 Fe1 N6 98.320(15) . .
C56 N10 Fe1 N6 -84.906(16) . .
C57 N10 Fe1 N2 4.297(10) . .
C56 N10 Fe1 N2 -178.929(10) . .
C32 N6 Fe1 N9 106.02(3) . .
C33 N6 Fe1 N9 -77.26(3) . .
C32 N6 Fe1 N5 8.630(19) . .
C33 N6 Fe1 N5 -174.65(2) . .
C32 N6 Fe1 N1 -55.63(6) . .
C33 N6 Fe1 N1 121.09(6) . .
C32 N6 Fe1 N10 -172.724(18) . .
C33 N6 Fe1 N10 3.99(2) . .
C32 N6 Fe1 N2 -79.62(3) . .
C33 N6 Fe1 N2 97.09(3) . .
C8 N2 Fe1 N5 93.25(3) . .
C9 N2 Fe1 N5 -72.44(3) . .
C8 N2 Fe1 N1 -2.74(2) . .
C9 N2 Fe1 N1 -168.43(2) . .
C8 N2 Fe1 N10 -89.87(3) . .
C9 N2 Fe1 N10 104.44(3) . .
C8 N2 Fe1 N6 172.95(2) . .
C9 N2 Fe1 N6 7.26(2) . .
C66 N12 Fe2 N7 90.28(3) . 2_755
C67 N12 Fe2 N7 -87.05(3) . 2_755
C66 N12 Fe2 N8 170.41(3) . 2_755
C67 N12 Fe2 N8 -6.92(3) . 2_755
C66 N12 Fe2 N4 -89.85(3) . .
C67 N12 Fe2 N4 92.82(3) . .
C66 N12 Fe2 N11 -3.55(3) . .
C67 N12 Fe2 N11 179.12(3) . .
C18 N4 Fe2 N12 165.058(19) . .
C19 N4 Fe2 N12 -6.55(2) . .
C18 N4 Fe2 N8 -95.65(3) . 2_755
C19 N4 Fe2 N8 92.75(3) . 2_755
C18 N4 Fe2 N11 85.97(3) . .
C19 N4 Fe2 N11 -85.64(3) . .
C18 N4 Fe2 N3 -8.017(19) . .
C19 N4 Fe2 N3 -179.62(2) . .
C63 N11 Fe2 N7 -84.78(3) . 2_755
C62 N11 Fe2 N7 103.62(3) . 2_755
C63 N11 Fe2 N12 0.74(2) . .
C62 N11 Fe2 N12 -170.85(3) . .
C63 N11 Fe2 N4 102.01(3) . .
C62 N11 Fe2 N4 -69.58(3) . .
C63 N11 Fe2 N3 -178.50(2) . .
C62 N11 Fe2 N3 9.90(3) . .
C14 N3 Fe2 N7 7.41(2) . 2_755
C15 N3 Fe2 N7 -167.806(18) . 2_755
C14 N3 Fe2 N8 -73.27(3) . 2_755
C15 N3 Fe2 N8 111.52(2) . 2_755
C14 N3 Fe2 N4 -171.62(2) . .
C15 N3 Fe2 N4 13.161(18) . .
C14 N3 Fe2 N11 100.71(3) . .
C15 N3 Fe2 N11 -74.51(2) . .
C105 N18 Fe3 N21 71.39(3) . .
C104 N18 Fe3 N21 -110.14(3) . .
C105 N18 Fe3 N22 -9.00(2) . .
C104 N18 Fe3 N22 169.463(17) . .
C105 N18 Fe3 N14 -107.57(3) . .
C104 N18 Fe3 N14 70.90(3) . .
C105 N18 Fe3 N17 169.27(2) . .
C104 N18 Fe3 N17 -12.267(17) . .
C127 N21 Fe3 N18 -89.87(3) . .
C121 N21 Fe3 N18 79.38(3) . .
C127 N21 Fe3 N13 91.62(3) . .
C121 N21 Fe3 N13 -99.13(3) . .
C127 N21 Fe3 N22 5.87(2) . .
C121 N21 Fe3 N22 175.11(3) . .
C127 N21 Fe3 N17 -171.78(2) . .
C121 N21 Fe3 N17 -2.53(3) . .
C79 N13 Fe3 N21 -171.555(19) . .
C73 N13 Fe3 N21 4.16(2) . .
C79 N13 Fe3 N22 -91.47(3) . .
C73 N13 Fe3 N22 84.24(3) . .
C79 N13 Fe3 N14 7.333(19) . .
C73 N13 Fe3 N14 -176.95(2) . .
C79 N13 Fe3 N17 90.05(3) . .
C73 N13 Fe3 N17 -94.23(3) . .
C128 N22 Fe3 N18 89.11(3) . .
C129 N22 Fe3 N18 -101.41(3) . .
C128 N22 Fe3 N21 -0.35(2) . .
C129 N22 Fe3 N21 169.13(3) . .
C128 N22 Fe3 N13 -95.53(3) . .
C129 N22 Fe3 N13 73.95(3) . .
C128 N22 Fe3 N14 -177.92(2) . .
C129 N22 Fe3 N14 -8.44(3) . .
C81 N14 Fe3 N18 -7.63(2) . .
C80 N14 Fe3 N18 -179.181(16) . .
C81 N14 Fe3 N13 170.78(2) . .
C80 N14 Fe3 N13 -0.768(16) . .
C81 N14 Fe3 N22 -103.73(3) . .
C80 N14 Fe3 N22 84.72(2) . .
C81 N14 Fe3 N17 74.00(3) . .
C80 N14 Fe3 N17 -97.55(2) . .
C103 N17 Fe3 N18 13.117(19) . .
C97 N17 Fe3 N18 179.623(19) . .
C103 N17 Fe3 N21 102.43(2) . .
C97 N17 Fe3 N21 -91.06(2) . .
C103 N17 Fe3 N13 -162.162(19) . .
C97 N17 Fe3 N13 4.345(19) . .
C103 N17 Fe3 N14 -79.94(2) . .
C97 N17 Fe3 N14 86.57(2) . .
C86 N15 Fe4 N20 74.97(3) . 2_656
C87 N15 Fe4 N20 -106.35(2) . 2_656
C86 N15 Fe4 N23 -101.17(3) . .
C87 N15 Fe4 N23 77.51(2) . .
C86 N15 Fe4 N16 172.51(2) . .
C87 N15 Fe4 N16 -8.807(19) . .
C86 N15 Fe4 N19 -6.91(2) . 2_656
C87 N15 Fe4 N19 171.766(18) . 2_656
C141 N23 Fe4 N15 -6.03(3) . .
C140 N23 Fe4 N15 174.26(2) . .
C141 N23 Fe4 N16 74.89(3) . .
C140 N23 Fe4 N16 -104.82(3) . .
C141 N23 Fe4 N19 -101.76(3) . 2_656
C140 N23 Fe4 N19 78.53(2) . 2_656
C141 N23 Fe4 N24 170.92(3) . .
C140 N23 Fe4 N24 -8.79(2) . .
C90 N16 Fe4 N15 12.63(2) . .
C91 N16 Fe4 N15 -179.29(2) . .
C90 N16 Fe4 N20 101.84(3) . 2_656
C91 N16 Fe4 N20 -90.08(3) . 2_656
C90 N16 Fe4 N23 -81.75(3) . .
C91 N16 Fe4 N23 86.32(3) . .
C90 N16 Fe4 N24 -161.91(2) . .
C91 N16 Fe4 N24 6.16(2) . .
C139 N24 Fe4 N20 -165.27(2) . 2_656
C133 N24 Fe4 N20 -1.40(2) . 2_656
C139 N24 Fe4 N23 10.64(2) . .
C133 N24 Fe4 N23 174.50(2) . .
C139 N24 Fe4 N16 96.63(3) . .
C133 N24 Fe4 N16 -99.51(3) . .
C139 N24 Fe4 N19 -83.61(3) . 2_656
C133 N24 Fe4 N19 80.25(3) . 2_656
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.012 -0.037 0.196 4179 1258 ' '
2 -0.012 0.463 0.490 4179 1258 ' '
1 0.009 -0.025 0.213 9885 1695 ' '
