#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:40:30 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129725.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_4129725
loop_
_publ_author_name
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Black, Samuel P.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C240 H156 Fe4 N24, 8(C2 F6 N O4 S2), 3(C6 H6), C2 H3 N'
_chemical_formula_sum            'C276 H177 F48 Fe4 N33 O32 S16'
_chemical_formula_weight         6115.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.8510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7632(11)
_cell_length_b                   29.6794(14)
_cell_length_c                   45.408(2)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      94.819
_cell_measurement_theta_min      4.946
_cell_volume                     28981(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            77618
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        47.325
_diffrn_reflns_theta_max         47.325
_diffrn_reflns_theta_min         2.469
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             12448
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.574
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3278
_refine_ls_number_reflns         23817
_refine_ls_number_restraints     5939
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.1713
_refine_ls_R_factor_gt           0.1398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3816
_refine_ls_wR_factor_ref         0.4010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16065
_reflns_number_total             23817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09920_si_004.cif
_cod_data_source_block           jn1424_sq_d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129725
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25116(9) 0.68164(7) 0.18514(5) 0.0590(7) Uani 1 1 d . . . . .
Fe2 Fe 0.79490(9) 0.91606(7) 0.01471(4) 0.0450(7) Uani 1 1 d . . . . .
Fe3 Fe 0.91948(9) 0.38868(7) 0.12371(4) 0.0427(6) Uani 1 1 d . . . . .
Fe4 Fe 0.97431(9) 0.78213(8) 0.37223(4) 0.0546(7) Uani 1 1 d . . . . .
N1 N 0.1944(5) 0.6385(4) 0.1623(3) 0.072(2) Uani 1 1 d D U . . .
N2 N 0.2874(4) 0.6821(3) 0.1481(2) 0.055(2) Uani 1 1 d D U . . .
N3 N 0.9265(4) 0.4484(3) 0.1436(2) 0.037(2) Uani 1 1 d D U . . .
N4 N 0.9452(4) 0.3696(3) 0.1649(2) 0.047(2) Uani 1 1 d D U . . .
C1 C 0.1455(6) 0.6188(5) 0.1717(3) 0.078(3) Uani 1 1 d D U . . .
H1 H 0.1348 0.6261 0.1907 0.094 Uiso 1 1 calc R U . . .
C2 C 0.1104(6) 0.5873(5) 0.1533(3) 0.084(3) Uani 1 1 d D U . . .
H2 H 0.0762 0.5726 0.1599 0.101 Uiso 1 1 calc R U . . .
C3 C 0.1252(6) 0.5777(5) 0.1259(3) 0.081(3) Uani 1 1 d D U . . .
H3 H 0.1019 0.5557 0.1137 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1732(6) 0.5992(5) 0.1159(3) 0.075(3) Uani 1 1 d D U . . .
H4 H 0.1833 0.5931 0.0966 0.090 Uiso 1 1 calc R U . . .
C5 C 0.2068(5) 0.6302(4) 0.1346(3) 0.068(2) Uani 1 1 d D U . . .
C6 C 0.2603(5) 0.6554(4) 0.1281(3) 0.060(2) Uani 1 1 d D U . . .
H6 H 0.2747 0.6522 0.1096 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3388(5) 0.7070(4) 0.1409(3) 0.051(2) Uani 1 1 d D U . . .
C8 C 0.3319(5) 0.7534(4) 0.1366(3) 0.052(2) Uani 1 1 d D U . . .
H8 H 0.2941 0.7680 0.1389 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3816(5) 0.7777(4) 0.1288(3) 0.051(2) Uani 1 1 d D U . . .
H9 H 0.3782 0.8096 0.1271 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4360(5) 0.7569(4) 0.1234(3) 0.049(2) Uani 1 1 d D U . . .
H10 H 0.4676 0.7741 0.1164 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4438(5) 0.7103(4) 0.1283(3) 0.047(2) Uani 1 1 d D U . . .
C12 C 0.3947(5) 0.6859(4) 0.1365(3) 0.048(2) Uani 1 1 d D U . . .
H12 H 0.3989 0.6543 0.1392 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5013(4) 0.6881(3) 0.1227(3) 0.042(2) Uani 1 1 d D U . . .
C14 C 0.5562(4) 0.7112(4) 0.1248(2) 0.038(2) Uani 1 1 d D U . . .
H14 H 0.5558 0.7425 0.1291 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6127(4) 0.6918(3) 0.1209(2) 0.0350(19) Uani 1 1 d D U . . .
C16 C 0.6142(4) 0.6441(3) 0.1162(2) 0.0353(19) Uani 1 1 d D U . . .
C17 C 0.5588(4) 0.6197(3) 0.1142(3) 0.0381(19) Uani 1 1 d D U . . .
C18 C 0.5036(5) 0.6414(3) 0.1171(3) 0.041(2) Uani 1 1 d D U . . .
H18 H 0.4663 0.6243 0.1154 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6715(4) 0.6220(3) 0.1141(2) 0.0339(18) Uani 1 1 d D U . . .
C20 C 0.7268(4) 0.6469(3) 0.1161(2) 0.0331(19) Uani 1 1 d D U . . .
C21 C 0.7825(5) 0.6249(3) 0.1157(2) 0.033(2) Uani 1 1 d D U . . .
H21 H 0.8195 0.6421 0.1165 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7862(4) 0.5776(3) 0.1141(2) 0.0333(19) Uani 1 1 d D U . . .
C23 C 0.7302(4) 0.5538(4) 0.1111(2) 0.035(2) Uani 1 1 d D U . . .
H23 H 0.7314 0.5220 0.1092 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6724(4) 0.5745(3) 0.1107(2) 0.0334(19) Uani 1 1 d D U . . .
C25 C 0.6698(4) 0.7159(4) 0.1212(2) 0.036(2) Uani 1 1 d D U . . .
H25 H 0.6695 0.7478 0.1228 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7231(5) 0.6953(3) 0.1191(2) 0.034(2) Uani 1 1 d D U . . .
H26 H 0.7598 0.7128 0.1197 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5615(5) 0.5712(3) 0.1101(2) 0.039(2) Uani 1 1 d D U . . .
H27 H 0.5245 0.5538 0.1089 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6154(4) 0.5507(4) 0.1079(2) 0.035(2) Uani 1 1 d D U . . .
H28 H 0.6155 0.5191 0.1044 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8457(4) 0.5554(3) 0.1147(2) 0.0333(19) Uani 1 1 d D U . . .
C30 C 0.8953(4) 0.5754(4) 0.1036(2) 0.038(2) Uani 1 1 d D U . . .
H30 H 0.8896 0.6041 0.0943 0.046 Uiso 1 1 calc R U . . .
C31 C 0.9528(5) 0.5547(4) 0.1058(3) 0.040(2) Uani 1 1 d D U . . .
H31 H 0.9857 0.5697 0.0983 0.047 Uiso 1 1 calc R U . . .
C32 C 0.9632(5) 0.5132(4) 0.1184(2) 0.039(2) Uani 1 1 d D U . . .
H32 H 1.0025 0.4988 0.1193 0.047 Uiso 1 1 calc R U . . .
C33 C 0.9149(4) 0.4927(3) 0.1297(2) 0.0365(19) Uani 1 1 d D U . . .
C34 C 0.8568(4) 0.5117(3) 0.1276(2) 0.035(2) Uani 1 1 d D U . . .
H34 H 0.8242 0.4959 0.1348 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9523(5) 0.4477(4) 0.1711(2) 0.039(2) Uani 1 1 d D U . . .
H35 H 0.9639 0.4745 0.1819 0.047 Uiso 1 1 calc R U . . .
C36 C 0.9623(5) 0.4043(4) 0.1843(2) 0.045(2) Uani 1 1 d D U . . .
C37 C 0.9836(6) 0.3967(4) 0.2147(2) 0.052(2) Uani 1 1 d D U . . .
H37 H 0.9953 0.4212 0.2278 0.062 Uiso 1 1 calc R U . . .
C38 C 0.9871(6) 0.3530(4) 0.2253(3) 0.057(3) Uani 1 1 d D U . . .
H38 H 1.0023 0.3470 0.2456 0.069 Uiso 1 1 calc R U . . .
C39 C 0.9683(6) 0.3186(4) 0.2059(3) 0.060(3) Uani 1 1 d D U . . .
H39 H 0.9687 0.2887 0.2133 0.072 Uiso 1 1 calc R U . . .
C40 C 0.9486(6) 0.3266(4) 0.1756(3) 0.055(2) Uani 1 1 d D U . . .
H40 H 0.9376 0.3021 0.1624 0.067 Uiso 1 1 calc R U . . .
N5 N 0.2143(5) 0.6740(4) 0.2221(3) 0.070(2) Uani 1 1 d D U . . .
N6 N 0.3002(4) 0.6287(3) 0.2026(2) 0.055(2) Uani 1 1 d D U . . .
N7 N 0.9629(4) 0.7758(3) 0.3286(2) 0.041(2) Uani 1 1 d D U . . .
N8 N 0.9790(5) 0.8476(3) 0.3604(2) 0.064(2) Uani 1 1 d D U . . .
C101 C 0.1724(6) 0.7004(5) 0.2324(3) 0.076(3) Uani 1 1 d D U . . .
H101 H 0.1539 0.7241 0.2201 0.092 Uiso 1 1 calc R U . . .
C102 C 0.1551(6) 0.6945(5) 0.2602(3) 0.081(3) Uani 1 1 d D U . . .
H102 H 0.1269 0.7148 0.2671 0.097 Uiso 1 1 calc R U . . .
C103 C 0.1795(6) 0.6587(5) 0.2777(3) 0.081(3) Uani 1 1 d D U . . .
H103 H 0.1670 0.6530 0.2965 0.097 Uiso 1 1 calc R U . . .
C104 C 0.2212(6) 0.6323(5) 0.2672(3) 0.075(3) Uani 1 1 d D U . . .
H104 H 0.2388 0.6078 0.2790 0.090 Uiso 1 1 calc R U . . .
C105 C 0.2395(6) 0.6394(4) 0.2400(3) 0.069(2) Uani 1 1 d D U . . .
C106 C 0.2862(5) 0.6149(4) 0.2273(3) 0.063(2) Uani 1 1 d D U . . .
H106 H 0.3060 0.5893 0.2371 0.075 Uiso 1 1 calc R U . . .
C107 C 0.3495(5) 0.6075(4) 0.1903(3) 0.053(2) Uani 1 1 d D U . . .
C108 C 0.3360(5) 0.5771(4) 0.1671(3) 0.056(2) Uani 1 1 d D U . . .
H108 H 0.2941 0.5710 0.1587 0.067 Uiso 1 1 calc R U . . .
C109 C 0.3852(5) 0.5556(4) 0.1564(3) 0.056(3) Uani 1 1 d D U . . .
H109 H 0.3768 0.5369 0.1392 0.067 Uiso 1 1 calc R U . . .
C110 C 0.4445(5) 0.5611(4) 0.1700(3) 0.052(2) Uani 1 1 d D U . . .
H110 H 0.4766 0.5440 0.1634 0.063 Uiso 1 1 calc R U . . .
C111 C 0.4597(4) 0.5914(4) 0.1937(3) 0.048(2) Uani 1 1 d D U . . .
C112 C 0.4111(4) 0.6144(4) 0.2039(3) 0.049(2) Uani 1 1 d D U . . .
H112 H 0.4199 0.6349 0.2200 0.058 Uiso 1 1 calc R U . . .
C113 C 0.5251(4) 0.5994(4) 0.2077(2) 0.044(2) Uani 1 1 d D U . . .
C114 C 0.5742(4) 0.5929(4) 0.1924(2) 0.041(2) Uani 1 1 d D U . . .
H114 H 0.5657 0.5815 0.1727 0.050 Uiso 1 1 calc R U . . .
C115 C 0.6362(4) 0.6022(4) 0.2046(2) 0.038(2) Uani 1 1 d D U . . .
C116 C 0.6474(4) 0.6190(4) 0.2346(2) 0.0356(19) Uani 1 1 d D U . . .
C117 C 0.5983(4) 0.6241(4) 0.2509(2) 0.040(2) Uani 1 1 d D U . . .
C118 C 0.5386(5) 0.6130(4) 0.2377(2) 0.042(2) Uani 1 1 d D U . . .
H118 H 0.5057 0.6145 0.2492 0.050 Uiso 1 1 calc R U . . .
C119 C 0.7098(4) 0.6326(4) 0.2466(2) 0.0357(19) Uani 1 1 d D U . . .
C120 C 0.7593(4) 0.6274(4) 0.2306(2) 0.035(2) Uani 1 1 d D U . . .
C121 C 0.8180(5) 0.6422(4) 0.2428(2) 0.033(2) Uani 1 1 d D U . . .
H121 H 0.8514 0.6391 0.2317 0.040 Uiso 1 1 calc R U . . .
C122 C 0.8293(4) 0.6618(4) 0.2712(2) 0.0329(19) Uani 1 1 d D U . . .
C123 C 0.7799(4) 0.6658(4) 0.2873(2) 0.036(2) Uani 1 1 d D U . . .
H123 H 0.7868 0.6798 0.3064 0.043 Uiso 1 1 calc R U . . .
C124 C 0.7204(4) 0.6498(4) 0.2762(2) 0.037(2) Uani 1 1 d D U . . .
C125 C 0.6875(4) 0.5967(4) 0.1889(2) 0.038(2) Uani 1 1 d D U . . .
H125 H 0.6804 0.5854 0.1691 0.046 Uiso 1 1 calc R U . . .
C126 C 0.7458(5) 0.6071(4) 0.2015(2) 0.038(2) Uani 1 1 d D U . . .
H126 H 0.7792 0.6010 0.1908 0.046 Uiso 1 1 calc R U . . .
C127 C 0.6117(5) 0.6404(4) 0.2812(2) 0.043(2) Uani 1 1 d D U . . .
H127 H 0.5794 0.6419 0.2930 0.052 Uiso 1 1 calc R U . . .
C128 C 0.6698(5) 0.6535(4) 0.2929(2) 0.041(2) Uani 1 1 d D U . . .
H128 H 0.6773 0.6653 0.3125 0.050 Uiso 1 1 calc R U . . .
C129 C 0.8911(4) 0.6784(3) 0.2831(2) 0.0329(19) Uani 1 1 d D U . . .
C130 C 0.9448(4) 0.6557(4) 0.2786(2) 0.035(2) Uani 1 1 d D U . . .
H130 H 0.9418 0.6280 0.2679 0.042 Uiso 1 1 calc R U . . .
C131 C 1.0024(5) 0.6733(4) 0.2897(2) 0.035(2) Uani 1 1 d D U . . .
H131 H 1.0383 0.6572 0.2862 0.042 Uiso 1 1 calc R U . . .
C132 C 1.0105(5) 0.7128(4) 0.3055(2) 0.035(2) Uani 1 1 d D U . . .
H132 H 1.0507 0.7248 0.3121 0.042 Uiso 1 1 calc R U . . .
C133 C 0.9571(4) 0.7343(3) 0.3113(2) 0.0330(19) Uani 1 1 d D U . . .
C134 C 0.8987(4) 0.7180(3) 0.3007(2) 0.032(2) Uani 1 1 d D U . . .
H134 H 0.8631 0.7335 0.3052 0.039 Uiso 1 1 calc R U . . .
C135 C 0.9706(5) 0.8121(4) 0.3140(3) 0.049(2) Uani 1 1 d D U . . .
H135 H 0.9723 0.8116 0.2932 0.059 Uiso 1 1 calc R U . . .
C136 C 0.9763(6) 0.8531(4) 0.3307(3) 0.060(2) Uani 1 1 d D U . . .
C137 C 0.9773(6) 0.8968(4) 0.3184(3) 0.068(3) Uani 1 1 d D U . . .
H137 H 0.9761 0.9006 0.2975 0.082 Uiso 1 1 calc R U . . .
C138 C 0.9800(6) 0.9337(4) 0.3368(3) 0.073(3) Uani 1 1 d D U . . .
H138 H 0.9797 0.9633 0.3287 0.088 Uiso 1 1 calc R U . . .
C139 C 0.9830(6) 0.9273(5) 0.3669(3) 0.074(3) Uani 1 1 d D U . . .
H139 H 0.9848 0.9525 0.3799 0.089 Uiso 1 1 calc R U . . .
C140 C 0.9834(6) 0.8839(4) 0.3784(3) 0.071(3) Uani 1 1 d D U . . .
H140 H 0.9869 0.8798 0.3993 0.085 Uiso 1 1 calc R U . . .
N9 N 0.2010(4) 0.7354(3) 0.1711(2) 0.053(2) Uani 1 1 d D U . . .
N10 N 0.3050(4) 0.7283(3) 0.2064(2) 0.045(2) Uani 1 1 d D U . . .
N11 N 0.8260(4) 0.8624(3) 0.03911(19) 0.044(2) Uani 1 1 d D U . . .
N12 N 0.7961(5) 0.8719(4) -0.0178(2) 0.062(2) Uani 1 1 d D U . . .
C201 C 0.1492(6) 0.7368(4) 0.1507(3) 0.060(3) Uani 1 1 d D U . . .
H201 H 0.1320 0.7096 0.1421 0.072 Uiso 1 1 calc R U . . .
C202 C 0.1206(6) 0.7773(4) 0.1420(3) 0.061(3) Uani 1 1 d D U . . .
H202 H 0.0848 0.7779 0.1271 0.074 Uiso 1 1 calc R U . . .
C203 C 0.1443(6) 0.8164(4) 0.1550(3) 0.063(3) Uani 1 1 d D U . . .
H203 H 0.1250 0.8444 0.1491 0.075 Uiso 1 1 calc R U . . .
C204 C 0.1948(6) 0.8154(4) 0.1761(3) 0.061(3) Uani 1 1 d D U . . .
H204 H 0.2101 0.8425 0.1857 0.074 Uiso 1 1 calc R U . . .
C205 C 0.2246(5) 0.7748(4) 0.1840(3) 0.054(2) Uani 1 1 d D U . . .
C206 C 0.2827(5) 0.7685(4) 0.2030(3) 0.052(2) Uani 1 1 d D U . . .
H206 H 0.3045 0.7933 0.2128 0.062 Uiso 1 1 calc R U . . .
C207 C 0.3645(5) 0.7239(4) 0.2235(2) 0.045(2) Uani 1 1 d D U . . .
C208 C 0.3726(5) 0.7053(4) 0.2520(2) 0.047(2) Uani 1 1 d D U . . .
H208 H 0.3378 0.6954 0.2606 0.057 Uiso 1 1 calc R U . . .
C209 C 0.4322(5) 0.7015(4) 0.2679(3) 0.046(2) Uani 1 1 d D U . . .
H209 H 0.4381 0.6878 0.2871 0.056 Uiso 1 1 calc R U . . .
C210 C 0.4822(5) 0.7170(4) 0.2563(2) 0.044(2) Uani 1 1 d D U . . .
H210 H 0.5225 0.7136 0.2676 0.053 Uiso 1 1 calc R U . . .
C211 C 0.4764(5) 0.7377(4) 0.2285(2) 0.042(2) Uani 1 1 d D U . . .
C212 C 0.4166(4) 0.7393(4) 0.2119(3) 0.042(2) Uani 1 1 d D U . . .
H212 H 0.4113 0.7512 0.1923 0.051 Uiso 1 1 calc R U . . .
C213 C 0.5293(4) 0.7578(4) 0.2167(2) 0.042(2) Uani 1 1 d D U . . .
C214 C 0.5900(4) 0.7433(4) 0.2247(2) 0.040(2) Uani 1 1 d D U . . .
H214 H 0.5979 0.7208 0.2397 0.048 Uiso 1 1 calc R U . . .
C215 C 0.6404(4) 0.7597(4) 0.2123(2) 0.038(2) Uani 1 1 d D U . . .
C216 C 0.6263(4) 0.7914(4) 0.1876(2) 0.0366(19) Uani 1 1 d D U . . .
C217 C 0.5654(5) 0.8061(4) 0.1792(2) 0.039(2) Uani 1 1 d D U . . .
C218 C 0.5182(5) 0.7887(4) 0.1932(2) 0.041(2) Uani 1 1 d D U . . .
H218 H 0.4767 0.7982 0.1866 0.049 Uiso 1 1 calc R U . . .
C219 C 0.6751(4) 0.8064(4) 0.1724(2) 0.0357(19) Uani 1 1 d D U . . .
C220 C 0.7361(5) 0.7909(4) 0.1802(2) 0.039(2) Uani 1 1 d D U . . .
C221 C 0.7813(5) 0.8042(4) 0.1637(2) 0.040(2) Uani 1 1 d D U . . .
H221 H 0.8230 0.7947 0.1699 0.048 Uiso 1 1 calc R U . . .
C222 C 0.7678(4) 0.8311(4) 0.1382(2) 0.038(2) Uani 1 1 d D U . . .
C223 C 0.7064(4) 0.8462(4) 0.1307(2) 0.036(2) Uani 1 1 d D U . . .
H223 H 0.6961 0.8647 0.1135 0.043 Uiso 1 1 calc R U . . .
C224 C 0.6598(4) 0.8354(4) 0.1473(2) 0.0350(19) Uani 1 1 d D U . . .
C225 C 0.7030(4) 0.7456(4) 0.2201(2) 0.041(2) Uani 1 1 d D U . . .
H225 H 0.7131 0.7246 0.2358 0.049 Uiso 1 1 calc R U . . .
C226 C 0.7482(5) 0.7609(4) 0.2060(2) 0.042(2) Uani 1 1 d D U . . .
H226 H 0.7898 0.7520 0.2130 0.050 Uiso 1 1 calc R U . . .
C227 C 0.5517(5) 0.8377(4) 0.1549(2) 0.039(2) Uani 1 1 d D U . . .
H227 H 0.5105 0.8486 0.1493 0.046 Uiso 1 1 calc R U . . .
C228 C 0.5975(4) 0.8517(4) 0.1403(2) 0.038(2) Uani 1 1 d D U . . .
H228 H 0.5880 0.8732 0.1248 0.046 Uiso 1 1 calc R U . . .
C229 C 0.8148(4) 0.8450(4) 0.1204(2) 0.042(2) Uani 1 1 d D U . . .
C230 C 0.8773(5) 0.8521(4) 0.1323(3) 0.046(2) Uani 1 1 d D U . . .
H230 H 0.8903 0.8500 0.1532 0.055 Uiso 1 1 calc R U . . .
C231 C 0.9200(5) 0.8622(4) 0.1138(2) 0.049(2) Uani 1 1 d D U . . .
H231 H 0.9623 0.8662 0.1223 0.058 Uiso 1 1 calc R U . . .
C232 C 0.9036(5) 0.8667(4) 0.0838(2) 0.047(2) Uani 1 1 d D U . . .
H232 H 0.9339 0.8740 0.0716 0.056 Uiso 1 1 calc R U . . .
C233 C 0.8424(5) 0.8605(4) 0.0714(2) 0.044(2) Uani 1 1 d D U . . .
C234 C 0.7989(5) 0.8488(4) 0.0889(2) 0.041(2) Uani 1 1 d D U . . .
H234 H 0.7573 0.8432 0.0799 0.049 Uiso 1 1 calc R U . . .
C235 C 0.8375(6) 0.8285(4) 0.0236(2) 0.050(2) Uani 1 1 d D U . . .
H235 H 0.8571 0.8023 0.0328 0.060 Uiso 1 1 calc R U . . .
C236 C 0.8201(6) 0.8312(4) -0.0078(2) 0.061(2) Uani 1 1 d D U . . .
C237 C 0.8269(7) 0.7962(4) -0.0280(3) 0.072(3) Uani 1 1 d D U . . .
H237 H 0.8449 0.7684 -0.0209 0.087 Uiso 1 1 calc R U . . .
C238 C 0.8075(7) 0.8024(5) -0.0580(3) 0.080(3) Uani 1 1 d D U . . .
H238 H 0.8124 0.7790 -0.0717 0.096 Uiso 1 1 calc R U . . .
C239 C 0.7806(7) 0.8429(5) -0.0679(3) 0.078(3) Uani 1 1 d D U . . .
H239 H 0.7648 0.8473 -0.0883 0.093 Uiso 1 1 calc R U . . .
C240 C 0.7773(7) 0.8772(5) -0.0474(3) 0.069(3) Uani 1 1 d D U . . .
H240 H 0.7612 0.9056 -0.0545 0.083 Uiso 1 1 calc R U . . .
N13 N 0.7648(5) 0.9657(4) -0.0123(2) 0.066(2) Uani 1 1 d D U . . .
N14 N 0.7024(5) 0.9079(3) 0.0133(2) 0.048(2) Uani 1 1 d D U . . .
N15 N 0.9021(4) 0.4118(3) 0.0830(2) 0.049(2) Uani 1 1 d D U . . .
N16 N 1.0060(5) 0.3990(4) 0.1175(2) 0.059(2) Uani 1 1 d D U . . .
C301 C 0.8004(6) 0.9955(5) -0.0248(3) 0.075(3) Uani 1 1 d D U . . .
H301 H 0.8443 0.9958 -0.0192 0.091 Uiso 1 1 calc R U . . .
C302 C 0.7711(7) 1.0260(5) -0.0461(3) 0.081(3) Uani 1 1 d D U . . .
H302 H 0.7960 1.0453 -0.0561 0.097 Uiso 1 1 calc R U . . .
C303 C 0.7088(7) 1.0285(5) -0.0529(3) 0.083(3) Uani 1 1 d D U . . .
H303 H 0.6898 1.0499 -0.0670 0.099 Uiso 1 1 calc R U . . .
C304 C 0.6733(6) 1.0001(5) -0.0390(3) 0.077(3) Uani 1 1 d D U . . .
H304 H 0.6292 1.0021 -0.0428 0.092 Uiso 1 1 calc R U . . .
C305 C 0.7020(6) 0.9684(4) -0.0195(3) 0.067(2) Uani 1 1 d D U . . .
C306 C 0.6694(6) 0.9354(4) -0.0043(3) 0.057(2) Uani 1 1 d D U . . .
H306 H 0.6252 0.9342 -0.0072 0.069 Uiso 1 1 calc R U . . .
C307 C 0.6714(5) 0.8774(4) 0.0293(2) 0.045(2) Uani 1 1 d D U . . .
C308 C 0.6260(5) 0.8922(4) 0.0453(2) 0.050(2) Uani 1 1 d D U . . .
H308 H 0.6163 0.9234 0.0457 0.060 Uiso 1 1 calc R U . . .
C309 C 0.5946(5) 0.8620(4) 0.0608(3) 0.050(2) Uani 1 1 d D U . . .
H309 H 0.5650 0.8729 0.0723 0.060 Uiso 1 1 calc R U . . .
C310 C 0.6052(5) 0.8169(4) 0.0597(3) 0.048(2) Uani 1 1 d D U . . .
H310 H 0.5835 0.7968 0.0707 0.057 Uiso 1 1 calc R U . . .
C311 C 0.6484(5) 0.7997(3) 0.0422(2) 0.0421(19) Uani 1 1 d D U . . .
C312 C 0.6818(5) 0.8310(3) 0.0276(2) 0.043(2) Uani 1 1 d D U . . .
H312 H 0.7122 0.8204 0.0164 0.051 Uiso 1 1 calc R U . . .
C313 C 0.6641(5) 0.7511(3) 0.0411(2) 0.0382(19) Uani 1 1 d D U . . .
C314 C 0.7250(5) 0.7381(3) 0.0401(2) 0.039(2) Uani 1 1 d D U . . .
H314 H 0.7560 0.7607 0.0403 0.046 Uiso 1 1 calc R U . . .
C315 C 0.7424(4) 0.6925(3) 0.0388(3) 0.0400(19) Uani 1 1 d D U . . .
C316 C 0.6946(4) 0.6597(3) 0.0376(2) 0.0373(19) Uani 1 1 d D U . . .
C317 C 0.6328(4) 0.6726(3) 0.0395(2) 0.0352(19) Uani 1 1 d D U . . .
C318 C 0.6188(5) 0.7180(3) 0.0409(2) 0.035(2) Uani 1 1 d D U . . .
H318 H 0.5772 0.7268 0.0417 0.042 Uiso 1 1 calc R U . . .
C319 C 0.7113(4) 0.6131(3) 0.0369(2) 0.0389(19) Uani 1 1 d D U . . .
C320 C 0.7728(5) 0.6003(3) 0.0361(3) 0.040(2) Uani 1 1 d D U . . .
C321 C 0.7874(5) 0.5553(3) 0.0365(2) 0.041(2) Uani 1 1 d D U . . .
H321 H 0.8289 0.5468 0.0349 0.050 Uiso 1 1 calc R U . . .
C322 C 0.7441(5) 0.5212(3) 0.0392(2) 0.042(2) Uani 1 1 d D U . . .
C323 C 0.6824(5) 0.5341(4) 0.0390(2) 0.042(2) Uani 1 1 d D U . . .
H323 H 0.6519 0.5115 0.0402 0.050 Uiso 1 1 calc R U . . .
C324 C 0.6641(4) 0.5794(3) 0.0371(2) 0.041(2) Uani 1 1 d D U . . .
C325 C 0.8051(5) 0.6792(4) 0.0374(3) 0.045(2) Uani 1 1 d D U . . .
H325 H 0.8363 0.7014 0.0366 0.054 Uiso 1 1 calc R U . . .
C326 C 0.8197(5) 0.6350(4) 0.0372(3) 0.044(2) Uani 1 1 d D U . . .
H326 H 0.8619 0.6264 0.0379 0.053 Uiso 1 1 calc R U . . .
C327 C 0.5871(5) 0.6374(4) 0.0396(2) 0.038(2) Uani 1 1 d D U . . .
H327 H 0.5454 0.6455 0.0409 0.046 Uiso 1 1 calc R U . . .
C328 C 0.6017(5) 0.5936(4) 0.0380(2) 0.041(2) Uani 1 1 d D U . . .
H328 H 0.5698 0.5716 0.0375 0.049 Uiso 1 1 calc R U . . .
C329 C 0.7630(5) 0.4743(3) 0.0437(2) 0.044(2) Uani 1 1 d D U . . .
C330 C 0.7273(6) 0.4380(4) 0.0326(3) 0.048(2) Uani 1 1 d D U . . .
H330 H 0.6872 0.4431 0.0216 0.057 Uiso 1 1 calc R U . . .
C331 C 0.7485(6) 0.3944(4) 0.0372(3) 0.050(2) Uani 1 1 d D U . . .
H331 H 0.7227 0.3704 0.0287 0.060 Uiso 1 1 calc R U . . .
C332 C 0.8052(5) 0.3843(4) 0.0535(2) 0.049(2) Uani 1 1 d D U . . .
H332 H 0.8188 0.3541 0.0568 0.059 Uiso 1 1 calc R U . . .
C333 C 0.8420(5) 0.4205(4) 0.0650(3) 0.048(2) Uani 1 1 d D U . . .
C334 C 0.8221(5) 0.4643(4) 0.0598(2) 0.044(2) Uani 1 1 d D U . . .
H334 H 0.8488 0.4884 0.0672 0.053 Uiso 1 1 calc R U . . .
C335 C 0.9511(5) 0.4237(4) 0.0718(3) 0.055(2) Uani 1 1 d D U . . .
H335 H 0.9482 0.4357 0.0523 0.066 Uiso 1 1 calc R U . . .
C336 C 1.0092(5) 0.4177(5) 0.0903(3) 0.059(2) Uani 1 1 d D U . . .
C337 C 1.0675(5) 0.4270(5) 0.0813(3) 0.067(3) Uani 1 1 d D U . . .
H337 H 1.0691 0.4391 0.0621 0.080 Uiso 1 1 calc R U . . .
C338 C 1.1216(6) 0.4184(5) 0.1003(3) 0.070(3) Uani 1 1 d D U . . .
H338 H 1.1611 0.4241 0.0946 0.084 Uiso 1 1 calc R U . . .
C339 C 1.1164(6) 0.4012(5) 0.1277(3) 0.069(3) Uani 1 1 d D U . . .
H339 H 1.1531 0.3951 0.1413 0.082 Uiso 1 1 calc R U . . .
C340 C 1.0591(5) 0.3924(5) 0.1363(3) 0.063(3) Uani 1 1 d D U . . .
H340 H 1.0574 0.3816 0.1559 0.076 Uiso 1 1 calc R U . . .
N17 N 0.8837(4) 0.9307(3) 0.0162(2) 0.055(2) Uani 1 1 d D U . . .
N18 N 0.8049(4) 0.9570(3) 0.0489(2) 0.045(2) Uani 1 1 d D U . . .
N19 N 0.8857(4) 0.7911(4) 0.3771(2) 0.056(2) Uani 1 1 d D U . . .
N20 N 0.9857(5) 0.7952(5) 0.4156(2) 0.082(3) Uani 1 1 d D U . . .
C401 C 0.9227(5) 0.9158(4) -0.0014(3) 0.060(3) Uani 1 1 d D U . . .
H401 H 0.9064 0.8967 -0.0175 0.072 Uiso 1 1 calc R U . . .
C402 C 0.9853(6) 0.9262(5) 0.0019(3) 0.066(3) Uani 1 1 d D U . . .
H402 H 1.0110 0.9153 -0.0117 0.079 Uiso 1 1 calc R U . . .
C403 C 1.0092(6) 0.9530(4) 0.0260(3) 0.066(3) Uani 1 1 d D U . . .
H403 H 1.0523 0.9600 0.0298 0.079 Uiso 1 1 calc R U . . .
C404 C 0.9698(5) 0.9692(4) 0.0441(3) 0.062(2) Uani 1 1 d D U . . .
H404 H 0.9850 0.9890 0.0600 0.074 Uiso 1 1 calc R U . . .
C405 C 0.9076(5) 0.9570(4) 0.0394(3) 0.053(2) Uani 1 1 d D U . . .
C406 C 0.8606(5) 0.9719(4) 0.0560(3) 0.050(2) Uani 1 1 d D U . . .
H406 H 0.8704 0.9926 0.0721 0.060 Uiso 1 1 calc R U . . .
C407 C 0.7608(5) 0.9722(4) 0.0663(2) 0.045(2) Uani 1 1 d D U . . .
C408 C 0.7140(5) 1.0023(4) 0.0550(3) 0.047(2) Uani 1 1 d D U . . .
H408 H 0.7099 1.0123 0.0349 0.057 Uiso 1 1 calc R U . . .
C409 C 0.6731(5) 1.0177(4) 0.0737(2) 0.051(2) Uani 1 1 d D U . . .
H409 H 0.6416 1.0387 0.0663 0.061 Uiso 1 1 calc R U . . .
C410 C 0.6777(5) 1.0028(4) 0.1024(2) 0.050(2) Uani 1 1 d D U . . .
H410 H 0.6476 1.0125 0.1142 0.060 Uiso 1 1 calc R U . . .
C411 C 0.7251(5) 0.9738(4) 0.1151(2) 0.048(2) Uani 1 1 d D U . . .
C412 C 0.7653(5) 0.9582(4) 0.0961(2) 0.046(2) Uani 1 1 d D U . . .
H412 H 0.7969 0.9374 0.1037 0.055 Uiso 1 1 calc R U . . .
C413 C 0.7320(5) 0.9565(4) 0.1459(2) 0.043(2) Uani 1 1 d D U . . .
C414 C 0.6807(5) 0.9498(4) 0.1597(2) 0.043(2) Uani 1 1 d D U . . .
H414 H 0.6415 0.9607 0.1503 0.052 Uiso 1 1 calc R U . . .
C415 C 0.6841(5) 0.9274(4) 0.1871(2) 0.042(2) Uani 1 1 d D U . . .
C416 C 0.7438(4) 0.9146(4) 0.2018(2) 0.042(2) Uani 1 1 d D U . . .
C417 C 0.7971(5) 0.9236(4) 0.1883(2) 0.044(2) Uani 1 1 d D U . . .
C418 C 0.7898(5) 0.9450(4) 0.1611(2) 0.045(2) Uani 1 1 d D U . . .
H418 H 0.8258 0.9521 0.1525 0.054 Uiso 1 1 calc R U . . .
C419 C 0.7490(4) 0.8903(4) 0.2292(2) 0.0410(19) Uani 1 1 d D U . . .
C420 C 0.6952(5) 0.8784(4) 0.2414(2) 0.040(2) Uani 1 1 d D U . . .
C421 C 0.7028(5) 0.8539(4) 0.2677(2) 0.040(2) Uani 1 1 d D U . . .
H421 H 0.6670 0.8467 0.2764 0.048 Uiso 1 1 calc R U . . .
C422 C 0.7609(5) 0.8394(4) 0.2818(2) 0.039(2) Uani 1 1 d D U . . .
C423 C 0.8136(5) 0.8513(4) 0.2696(2) 0.042(2) Uani 1 1 d D U . . .
H423 H 0.8535 0.8426 0.2794 0.050 Uiso 1 1 calc R U . . .
C424 C 0.8084(5) 0.8760(4) 0.2429(2) 0.045(2) Uani 1 1 d D U . . .
C425 C 0.6310(5) 0.9181(4) 0.2010(2) 0.042(2) Uani 1 1 d D U . . .
H425 H 0.5914 0.9292 0.1924 0.051 Uiso 1 1 calc R U . . .
C426 C 0.6363(5) 0.8940(4) 0.2258(2) 0.043(2) Uani 1 1 d D U . . .
H426 H 0.5996 0.8867 0.2337 0.051 Uiso 1 1 calc R U . . .
C427 C 0.8569(5) 0.9101(4) 0.2038(2) 0.051(2) Uani 1 1 d D U . . .
H427 H 0.8935 0.9174 0.1958 0.061 Uiso 1 1 calc R U . . .
C428 C 0.8613(5) 0.8874(4) 0.2296(2) 0.049(2) Uani 1 1 d D U . . .
H428 H 0.9013 0.8785 0.2393 0.059 Uiso 1 1 calc R U . . .
C429 C 0.7670(5) 0.8112(4) 0.3094(2) 0.041(2) Uani 1 1 d D U . . .
C430 C 0.7235(5) 0.7788(4) 0.3142(2) 0.040(2) Uani 1 1 d D U . . .
H430 H 0.6863 0.7759 0.3003 0.049 Uiso 1 1 calc R U . . .
C431 C 0.7331(5) 0.7506(4) 0.3386(2) 0.040(2) Uani 1 1 d D U . . .
H431 H 0.7026 0.7288 0.3415 0.048 Uiso 1 1 calc R U . . .
C432 C 0.7867(5) 0.7540(4) 0.3589(2) 0.041(2) Uani 1 1 d D U . . .
H432 H 0.7938 0.7340 0.3754 0.049 Uiso 1 1 calc R U . . .
C433 C 0.8304(5) 0.7866(4) 0.3552(2) 0.044(2) Uani 1 1 d D U . . .
C434 C 0.8206(5) 0.8149(4) 0.3309(2) 0.044(2) Uani 1 1 d D U . . .
H434 H 0.8507 0.8374 0.3286 0.053 Uiso 1 1 calc R U . . .
C435 C 0.8776(6) 0.8032(5) 0.4039(2) 0.065(3) Uani 1 1 d D U . . .
H435 H 0.8376 0.8102 0.4085 0.078 Uiso 1 1 calc R U . . .
C436 C 0.9320(6) 0.8056(6) 0.4260(3) 0.078(2) Uani 1 1 d D U . . .
C437 C 0.9306(6) 0.8168(6) 0.4559(3) 0.089(3) Uani 1 1 d D U . . .
H437 H 0.8925 0.8228 0.4630 0.107 Uiso 1 1 calc R U . . .
C438 C 0.9877(6) 0.8188(6) 0.4750(3) 0.098(3) Uani 1 1 d D U . . .
H438 H 0.9889 0.8229 0.4958 0.118 Uiso 1 1 calc R U . . .
C439 C 1.0426(7) 0.8148(6) 0.4630(3) 0.099(3) Uani 1 1 d D U . . .
H439 H 1.0810 0.8251 0.4738 0.118 Uiso 1 1 calc R U . . .
C440 C 1.0401(6) 0.7955(6) 0.4350(3) 0.092(3) Uani 1 1 d D U . . .
H440 H 1.0764 0.7824 0.4294 0.110 Uiso 1 1 calc R U . . .
N21 N 0.9188(5) 0.3262(3) 0.1078(2) 0.054(2) Uani 1 1 d D U . . .
N22 N 0.8323(4) 0.3730(3) 0.1259(2) 0.046(2) Uani 1 1 d D U . . .
N23 N 0.9761(4) 0.7159(3) 0.3803(2) 0.051(2) Uani 1 1 d D U . . .
N24 N 1.0637(4) 0.7703(4) 0.3728(2) 0.059(2) Uani 1 1 d D U . . .
C501 C 0.9659(6) 0.3046(4) 0.0976(3) 0.059(3) Uani 1 1 d D U . . .
H501 H 1.0048 0.3193 0.0980 0.071 Uiso 1 1 calc R U . . .
C502 C 0.9578(6) 0.2608(4) 0.0865(3) 0.063(3) Uani 1 1 d D U . . .
H502 H 0.9906 0.2458 0.0789 0.076 Uiso 1 1 calc R U . . .
C503 C 0.9012(6) 0.2397(4) 0.0867(3) 0.064(3) Uani 1 1 d D U . . .
H503 H 0.8952 0.2097 0.0795 0.077 Uiso 1 1 calc R U . . .
C504 C 0.8547(6) 0.2613(4) 0.0970(3) 0.059(2) Uani 1 1 d D U . . .
H504 H 0.8159 0.2467 0.0972 0.070 Uiso 1 1 calc R U . . .
C505 C 0.8635(5) 0.3053(4) 0.1073(3) 0.054(2) Uani 1 1 d D U . . .
C506 C 0.8167(5) 0.3326(4) 0.1181(3) 0.048(2) Uani 1 1 d D U . . .
H506 H 0.7764 0.3212 0.1193 0.058 Uiso 1 1 calc R U . . .
C507 C 0.7867(5) 0.4001(4) 0.1365(2) 0.041(2) Uani 1 1 d D U . . .
C508 C 0.7295(5) 0.4086(4) 0.1181(2) 0.045(2) Uani 1 1 d D U . . .
H508 H 0.7225 0.3969 0.0984 0.054 Uiso 1 1 calc R U . . .
C509 C 0.6838(5) 0.4336(4) 0.1283(2) 0.042(2) Uani 1 1 d D U . . .
H509 H 0.6448 0.4376 0.1160 0.050 Uiso 1 1 calc R U . . .
C510 C 0.6947(5) 0.4526(4) 0.1562(2) 0.044(2) Uani 1 1 d D U . . .
H510 H 0.6632 0.4706 0.1627 0.053 Uiso 1 1 calc R U . . .
C511 C 0.7508(5) 0.4461(4) 0.1753(2) 0.040(2) Uani 1 1 d D U . . .
C512 C 0.7957(5) 0.4192(4) 0.1647(2) 0.038(2) Uani 1 1 d D U . . .
H512 H 0.8339 0.4139 0.1774 0.045 Uiso 1 1 calc R U . . .
C513 C 0.7653(5) 0.4691(4) 0.2046(2) 0.041(2) Uani 1 1 d D U . . .
C514 C 0.7193(5) 0.4805(4) 0.2213(2) 0.041(2) Uani 1 1 d D U . . .
H514 H 0.6773 0.4729 0.2140 0.049 Uiso 1 1 calc R U . . .
C515 C 0.7334(4) 0.5030(4) 0.2489(2) 0.042(2) Uani 1 1 d D U . . .
C516 C 0.7971(4) 0.5128(4) 0.2598(2) 0.0413(19) Uani 1 1 d D U . . .
C517 C 0.8434(4) 0.5004(4) 0.2432(2) 0.043(2) Uani 1 1 d D U . . .
C518 C 0.8268(5) 0.4783(4) 0.2167(2) 0.041(2) Uani 1 1 d D U . . .
H518 H 0.8587 0.4687 0.2060 0.050 Uiso 1 1 calc R U . . .
C519 C 0.8139(4) 0.5370(4) 0.2872(2) 0.043(2) Uani 1 1 d D U . . .
C520 C 0.7676(5) 0.5498(4) 0.3043(2) 0.042(2) Uani 1 1 d D U . . .
C521 C 0.7837(5) 0.5755(4) 0.3294(2) 0.042(2) Uani 1 1 d D U . . .
H521 H 0.7522 0.5843 0.3406 0.050 Uiso 1 1 calc R U . . .
C522 C 0.8449(5) 0.5893(4) 0.3391(2) 0.045(2) Uani 1 1 d D U . . .
C523 C 0.8910(5) 0.5718(4) 0.3240(2) 0.045(2) Uani 1 1 d D U . . .
H523 H 0.9334 0.5773 0.3318 0.054 Uiso 1 1 calc R U . . .
C524 C 0.8768(5) 0.5465(4) 0.2978(2) 0.046(2) Uani 1 1 d D U . . .
C525 C 0.6879(5) 0.5168(4) 0.2666(2) 0.044(2) Uani 1 1 d D U . . .
H525 H 0.6454 0.5103 0.2599 0.052 Uiso 1 1 calc R U . . .
C526 C 0.7038(5) 0.5389(4) 0.2928(2) 0.043(2) Uani 1 1 d D U . . .
H526 H 0.6721 0.5475 0.3039 0.051 Uiso 1 1 calc R U . . .
C527 C 0.9076(5) 0.5100(4) 0.2548(2) 0.049(2) Uani 1 1 d D U . . .
H527 H 0.9394 0.5010 0.2439 0.059 Uiso 1 1 calc R U . . .
C528 C 0.9227(5) 0.5317(4) 0.2810(2) 0.047(2) Uani 1 1 d D U . . .
H528 H 0.9653 0.5373 0.2883 0.057 Uiso 1 1 calc R U . . .
C529 C 0.8601(5) 0.6223(4) 0.3633(2) 0.050(2) Uani 1 1 d D U . . .
C530 C 0.8308(6) 0.6265(4) 0.3887(2) 0.053(2) Uani 1 1 d D U . . .
H530 H 0.7974 0.6069 0.3909 0.064 Uiso 1 1 calc R U . . .
C531 C 0.8490(6) 0.6579(4) 0.4101(3) 0.054(2) Uani 1 1 d D U . . .
H531 H 0.8293 0.6584 0.4274 0.065 Uiso 1 1 calc R U . . .
C532 C 0.8944(5) 0.6887(4) 0.4077(2) 0.054(2) Uani 1 1 d D U . . .
H532 H 0.9053 0.7111 0.4226 0.065 Uiso 1 1 calc R U . . .
C533 C 0.9240(5) 0.6862(4) 0.3830(2) 0.052(2) Uani 1 1 d D U . . .
C534 C 0.9097(5) 0.6530(4) 0.3618(2) 0.053(2) Uani 1 1 d D U . . .
H534 H 0.9333 0.6506 0.3460 0.064 Uiso 1 1 calc R U . . .
C535 C 1.0284(5) 0.6974(4) 0.3797(3) 0.054(2) Uani 1 1 d D U . . .
H535 H 1.0337 0.6658 0.3820 0.065 Uiso 1 1 calc R U . . .
C536 C 1.0792(5) 0.7260(4) 0.3754(3) 0.059(2) Uani 1 1 d D U . . .
C537 C 1.1403(5) 0.7115(5) 0.3742(3) 0.064(3) Uani 1 1 d D U . . .
H537 H 1.1509 0.6805 0.3762 0.077 Uiso 1 1 calc R U . . .
C538 C 1.1847(6) 0.7430(5) 0.3701(3) 0.067(3) Uani 1 1 d D U . . .
H538 H 1.2264 0.7340 0.3698 0.080 Uiso 1 1 calc R U . . .
C539 C 1.1682(5) 0.7877(5) 0.3665(3) 0.066(3) Uani 1 1 d D U . . .
H539 H 1.1984 0.8096 0.3634 0.079 Uiso 1 1 calc R U . . .
C540 C 1.1068(5) 0.8003(5) 0.3672(3) 0.062(3) Uani 1 1 d D U . . .
H540 H 1.0950 0.8309 0.3638 0.075 Uiso 1 1 calc R U . . .
C600 C -0.0031(9) 0.5744(5) 0.2153(4) 0.069(5) Uiso 0.5 1 d G U P A 1
H600 H 0.0073 0.5458 0.2242 0.083 Uiso 0.5 1 calc R U P A 1
C601 C -0.0566(9) 0.5792(5) 0.1945(4) 0.067(5) Uiso 0.5 1 d G U P A 1
H601 H -0.0829 0.5540 0.1892 0.081 Uiso 0.5 1 calc R U P A 1
C602 C -0.0717(8) 0.6210(7) 0.1815(4) 0.068(5) Uiso 0.5 1 d G U P A 1
H602 H -0.1083 0.6243 0.1673 0.081 Uiso 0.5 1 calc R U P A 1
C603 C -0.0333(9) 0.6578(5) 0.1893(4) 0.072(5) Uiso 0.5 1 d G U P A 1
H603 H -0.0437 0.6864 0.1804 0.087 Uiso 0.5 1 calc R U P A 1
C604 C 0.0202(9) 0.6530(6) 0.2101(4) 0.069(5) Uiso 0.5 1 d G U P A 1
H604 H 0.0465 0.6782 0.2154 0.083 Uiso 0.5 1 calc R U P A 1
C605 C 0.0354(8) 0.6113(7) 0.2231(4) 0.065(5) Uiso 0.5 1 d G U P A 1
H605 H 0.0720 0.6079 0.2373 0.078 Uiso 0.5 1 calc R U P A 1
C606 C 0.1736(6) 0.6799(6) 0.0589(4) 0.156(6) Uiso 1 1 d G U . . .
H606 H 0.1311 0.6749 0.0604 0.188 Uiso 1 1 calc R U . . .
C607 C 0.2076(9) 0.6466(5) 0.0470(3) 0.160(6) Uiso 1 1 d G U . . .
H607 H 0.1884 0.6189 0.0405 0.192 Uiso 1 1 calc R U . . .
C608 C 0.2698(8) 0.6539(5) 0.0448(3) 0.166(6) Uiso 1 1 d G U . . .
H608 H 0.2931 0.6312 0.0367 0.200 Uiso 1 1 calc R U . . .
C609 C 0.2980(6) 0.6945(7) 0.0544(4) 0.166(6) Uiso 1 1 d G U . . .
H609 H 0.3405 0.6995 0.0529 0.199 Uiso 1 1 calc R U . . .
C610 C 0.2640(9) 0.7277(5) 0.0662(3) 0.163(6) Uiso 1 1 d G U . . .
H610 H 0.2833 0.7555 0.0728 0.195 Uiso 1 1 calc R U . . .
C611 C 0.2018(8) 0.7204(5) 0.0684(3) 0.158(6) Uiso 1 1 d G U . . .
H611 H 0.1785 0.7432 0.0765 0.189 Uiso 1 1 calc R U . . .
C612 C 0.6463(11) 1.1485(8) -0.0162(6) 0.127(7) Uiso 0.5 1 d G U P B 1
H612 H 0.6729 1.1249 -0.0079 0.152 Uiso 0.5 1 calc R U P B 1
C613 C 0.6401(12) 1.1873(10) 0.0002(5) 0.123(7) Uiso 0.5 1 d G U P B 1
H613 H 0.6625 1.1903 0.0198 0.148 Uiso 0.5 1 calc R U P B 1
C614 C 0.6011(13) 1.2218(8) -0.0120(6) 0.120(7) Uiso 0.5 1 d G U P B 1
H614 H 0.5969 1.2484 -0.0008 0.144 Uiso 0.5 1 calc R U P B 1
C615 C 0.5683(11) 1.2175(8) -0.0407(6) 0.120(7) Uiso 0.5 1 d G U P B 1
H615 H 0.5416 1.2411 -0.0490 0.144 Uiso 0.5 1 calc R U P B 1
C616 C 0.5744(12) 1.1787(10) -0.0571(5) 0.119(7) Uiso 0.5 1 d G U P B 1
H616 H 0.5520 1.1757 -0.0767 0.143 Uiso 0.5 1 calc R U P B 1
C617 C 0.6134(13) 1.1442(8) -0.0449(6) 0.129(7) Uiso 0.5 1 d G U P B 1
H617 H 0.6176 1.1176 -0.0561 0.155 Uiso 0.5 1 calc R U P B 1
C618 C 0.7715(8) 1.1349(6) -0.0920(4) 0.174(6) Uiso 1 1 d G U . . .
H618 H 0.7354 1.1510 -0.0887 0.209 Uiso 1 1 calc R U . . .
C619 C 0.7668(7) 1.1004(7) -0.1128(4) 0.179(6) Uiso 1 1 d G U . . .
H619 H 0.7275 1.0928 -0.1239 0.214 Uiso 1 1 calc R U . . .
C620 C 0.8197(10) 1.0769(5) -0.1175(4) 0.183(6) Uiso 1 1 d G U . . .
H620 H 0.8165 1.0533 -0.1318 0.220 Uiso 1 1 calc R U . . .
C621 C 0.8772(8) 1.0879(6) -0.1013(4) 0.182(6) Uiso 1 1 d G U . . .
H621 H 0.9134 1.0718 -0.1046 0.218 Uiso 1 1 calc R U . . .
C622 C 0.8819(7) 1.1225(7) -0.0805(4) 0.176(6) Uiso 1 1 d G U . . .
H622 H 0.9212 1.1300 -0.0694 0.211 Uiso 1 1 calc R U . . .
C623 C 0.8290(10) 1.1460(5) -0.0758(3) 0.179(6) Uiso 1 1 d G U . . .
H623 H 0.8322 1.1696 -0.0615 0.215 Uiso 1 1 calc R U . . .
S1 S 0.7460(3) 0.49840(19) -0.08143(11) 0.1064(17) Uani 1 1 d D U . . .
S2 S 0.6618(3) 0.5639(2) -0.10695(13) 0.123(2) Uani 1 1 d D U . . .
N200 N 0.7288(6) 0.5510(4) -0.0894(4) 0.154(7) Uani 1 1 d D . . . .
O1 O 0.8093(5) 0.4941(4) -0.0872(3) 0.128(4) Uani 1 1 d D U . . .
O2 O 0.7035(5) 0.4625(4) -0.0889(3) 0.118(4) Uani 1 1 d D U . . .
O3 O 0.6161(6) 0.5283(4) -0.1094(3) 0.140(5) Uani 1 1 d D U . . .
O4 O 0.6424(6) 0.6062(4) -0.0984(3) 0.148(5) Uani 1 1 d D U . . .
F1A F 0.6969(6) 0.5135(5) -0.0333(3) 0.175(5) Uani 1 1 d D U . . .
F2A F 0.7940(8) 0.5359(6) -0.0322(4) 0.218(7) Uani 1 1 d D U . . .
F3A F 0.7753(7) 0.4647(6) -0.0294(3) 0.203(6) Uani 1 1 d D U . . .
F4A F 0.7036(6) 0.5323(4) -0.1547(3) 0.163(5) Uani 1 1 d D U . . .
F5A F 0.7206(6) 0.6021(5) -0.1453(3) 0.186(6) Uani 1 1 d D U . . .
F6A F 0.6281(6) 0.5816(5) -0.1624(3) 0.178(5) Uani 1 1 d D U . . .
C1A C 0.7528(9) 0.5028(7) -0.0409(2) 0.152(9) Uani 1 1 d D U . . .
C2A C 0.6783(9) 0.5700(6) -0.1450(3) 0.124(7) Uani 1 1 d D U . . .
S3 S -0.0028(3) 0.70520(18) 0.08228(12) 0.1029(16) Uani 1 1 d D U . . .
S4 S -0.0080(3) 0.7721(2) 0.03798(14) 0.125(2) Uani 1 1 d D U . . .
N201 N 0.0207(7) 0.7511(4) 0.0693(3) 0.131(6) Uani 1 1 d D U . . .
O5 O -0.0381(5) 0.6730(4) 0.0640(3) 0.118(4) Uani 1 1 d D U . . .
O6 O 0.0484(6) 0.6887(4) 0.1038(3) 0.135(5) Uani 1 1 d D U . . .
O7 O -0.0040(7) 0.8203(4) 0.0382(3) 0.149(5) Uani 1 1 d D U . . .
O8 O -0.0667(5) 0.7518(5) 0.0244(3) 0.136(4) Uani 1 1 d D U . . .
F1B F -0.0829(6) 0.6943(5) 0.1185(3) 0.159(5) Uani 1 1 d D U . . .
F2B F -0.1029(6) 0.7484(4) 0.0885(3) 0.127(4) Uani 1 1 d D U . . .
F3B F -0.0325(6) 0.7557(4) 0.1255(3) 0.141(4) Uani 1 1 d D U . . .
F4B F 0.0526(7) 0.7116(5) 0.0116(3) 0.188(6) Uani 1 1 d D U . . .
F5B F 0.0996(6) 0.7741(6) 0.0225(3) 0.188(6) Uani 1 1 d D U . . .
F6B F 0.0246(7) 0.7731(6) -0.0138(3) 0.193(6) Uani 1 1 d D U . . .
C3A C -0.0590(7) 0.7259(6) 0.1054(4) 0.114(8) Uani 1 1 d D . . . .
C4A C 0.0450(8) 0.7555(7) 0.0123(4) 0.146(9) Uani 1 1 d D U . . .
S5 S 0.8045(4) 1.1192(3) 0.04718(17) 0.114(2) Uani 0.707(4) 1 d D U P C 1
S6 S 0.9054(4) 1.0931(3) 0.08876(16) 0.112(2) Uani 0.707(4) 1 d D U P C 1
N102 N 0.8452(7) 1.0792(5) 0.0649(4) 0.119(3) Uiso 0.707(4) 1 d D U P C 1
O9 O 0.8088(9) 1.1631(5) 0.0605(4) 0.119(6) Uiso 0.707(4) 1 d D U P C 1
O10 O 0.7429(6) 1.1003(6) 0.0386(4) 0.131(6) Uiso 0.707(4) 1 d D U P C 1
O11 O 0.9378(8) 1.1345(5) 0.0858(4) 0.121(5) Uiso 0.707(4) 1 d D U P C 1
O12 O 0.9420(8) 1.0523(5) 0.0923(4) 0.132(6) Uiso 0.707(4) 1 d D U P C 1
F1C F 0.8942(8) 1.1440(6) 0.0196(4) 0.158(5) Uiso 0.707(4) 1 d D U P C 1
F2C F 0.8014(9) 1.1440(7) -0.0078(4) 0.163(7) Uiso 0.707(4) 1 d D U P C 1
F3C F 0.8507(9) 1.0840(7) 0.0023(5) 0.192(7) Uiso 0.707(4) 1 d D U P C 1
F4C F 0.8366(7) 1.1320(5) 0.1233(3) 0.116(4) Uiso 0.707(4) 1 d D U P C 1
F5C F 0.9219(8) 1.1021(6) 0.1460(4) 0.145(5) Uiso 0.707(4) 1 d D U P C 1
F6C F 0.8461(8) 1.0577(6) 0.1289(4) 0.144(5) Uiso 0.707(4) 1 d D U P C 1
C5A C 0.8397(9) 1.1238(8) 0.0131(3) 0.123(4) Uiso 0.707(4) 1 d D U P C 1
C6A C 0.8746(10) 1.0967(7) 0.1241(3) 0.122(4) Uiso 0.707(4) 1 d D U P C 1
S5' S 0.8745(8) 1.1010(6) 0.0484(4) 0.118(3) Uani 0.293(4) 1 d D U P C 2
S6' S 0.8644(8) 1.0999(6) 0.1115(4) 0.116(3) Uani 0.293(4) 1 d D U P C 2
O9' O 0.9232(14) 1.1332(11) 0.0553(9) 0.129(8) Uiso 0.293(4) 1 d D U P C 2
O10' O 0.8828(17) 1.0633(9) 0.0298(7) 0.120(8) Uiso 0.293(4) 1 d D U P C 2
O11' O 0.8914(17) 1.1437(8) 0.1116(8) 0.127(7) Uiso 0.293(4) 1 d D U P C 2
O12' O 0.8104(13) 1.0903(15) 0.1248(8) 0.138(8) Uiso 0.293(4) 1 d D U P C 2
N202 N 0.8454(15) 1.0817(11) 0.0773(4) 0.120(3) Uiso 0.293(4) 1 d D U P C 2
F1C' F 0.8184(19) 1.1520(14) 0.0044(8) 0.152(10) Uiso 0.293(4) 1 d D U P C 2
F4C' F 0.9111(18) 1.0194(10) 0.1302(9) 0.178(12) Uiso 0.293(4) 1 d D U P C 2
F6C' F 0.9742(15) 1.0637(13) 0.1167(9) 0.158(11) Uiso 0.293(4) 1 d D U P C 2
F5C' F 0.9396(18) 1.0714(14) 0.1594(7) 0.165(12) Uiso 0.293(4) 1 d D U P C 2
C5A' C 0.8075(12) 1.1326(10) 0.0293(7) 0.124(4) Uiso 0.293(4) 1 d D U P C 2
F2C' F 0.7904(16) 1.1650(10) 0.0473(8) 0.121(8) Uiso 0.293(4) 1 d D U P C 2
F3C' F 0.7584(15) 1.1046(12) 0.0231(9) 0.144(8) Uiso 0.293(4) 1 d D U P C 2
C6A' C 0.9252(12) 1.0628(10) 0.1304(7) 0.129(5) Uiso 0.293(4) 1 d D U P C 2
S7 S 0.1463(6) 0.4898(4) 0.2364(3) 0.140(3) Uani 0.5 1 d D U P D 1
S8 S 0.1592(7) 0.4063(4) 0.2678(3) 0.133(3) Uani 0.5 1 d D U P D 1
N103 N 0.1816(11) 0.4582(6) 0.2634(5) 0.139(4) Uiso 0.5 1 d D U P D 1
O13 O 0.1623(12) 0.5344(6) 0.2467(6) 0.134(7) Uiso 0.5 1 d D U P D 1
O14 O 0.0838(9) 0.4790(9) 0.2244(6) 0.146(6) Uiso 0.5 1 d D U P D 1
O15 O 0.2134(9) 0.3819(8) 0.2802(5) 0.126(6) Uiso 0.5 1 d D U P D 1
O16 O 0.1202(11) 0.3910(9) 0.2412(5) 0.143(6) Uiso 0.5 1 d D U P D 1
F1D F 0.1846(13) 0.5105(9) 0.1857(6) 0.201(9) Uiso 0.5 1 d D U P D 1
F2D F 0.2551(11) 0.4896(9) 0.2205(6) 0.185(9) Uiso 0.5 1 d D U P D 1
F3D F 0.1962(11) 0.4415(7) 0.1968(5) 0.152(7) Uiso 0.5 1 d D U P D 1
F5D F 0.0557(10) 0.4217(10) 0.2905(5) 0.156(7) Uiso 0.5 1 d D U P D 1
F4D F 0.1391(11) 0.4361(8) 0.3203(5) 0.145(7) Uiso 0.5 1 d D U P D 1
F6D F 0.1173(11) 0.3694(8) 0.3141(5) 0.147(7) Uiso 0.5 1 d D U P D 1
C7A C 0.1958(11) 0.4826(9) 0.2075(5) 0.146(5) Uiso 0.5 1 d D U P D 1
C8A C 0.1135(11) 0.4079(9) 0.2986(4) 0.137(4) Uiso 0.5 1 d D U P D 1
S7' S 0.1439(11) 0.4510(8) 0.2175(5) 0.142(4) Uani 0.25 1 d D U P E 2
S8' S 0.1536(12) 0.4018(9) 0.2762(5) 0.135(3) Uani 0.25 1 d D U P E 2
N3' N 0.144(2) 0.4444(11) 0.2532(5) 0.141(4) Uiso 0.25 1 d D U P E 2
C7' C 0.0915(15) 0.4984(10) 0.2070(8) 0.145(5) Uiso 0.25 1 d D U P E 2
C8' C 0.0975(14) 0.4112(12) 0.3019(6) 0.139(5) Uiso 0.25 1 d D U P E 2
O15' O 0.2138(15) 0.4047(17) 0.2936(9) 0.140(8) Uiso 0.25 1 d D U P E 2
F3D' F 0.079(2) 0.4940(16) 0.1780(7) 0.200(16) Uiso 0.25 1 d D U P E 2
F4D' F 0.084(2) 0.4548(11) 0.3014(10) 0.147(10) Uiso 0.25 1 d D U P E 2
O13' O 0.123(2) 0.4115(12) 0.2015(10) 0.159(9) Uiso 0.25 1 d D U P E 2
F1D' F 0.0446(16) 0.4984(14) 0.2226(9) 0.137(10) Uiso 0.25 1 d D U P E 2
O14' O 0.2035(14) 0.4696(16) 0.2145(11) 0.161(7) Uiso 0.25 1 d D U P E 2
F2D' F 0.125(2) 0.5368(11) 0.2138(10) 0.157(8) Uiso 0.25 1 d D U P E 2
F5D' F 0.0451(15) 0.3891(15) 0.2935(9) 0.135(9) Uiso 0.25 1 d D U P E 2
O16' O 0.132(2) 0.3610(12) 0.2611(10) 0.145(8) Uiso 0.25 1 d D U P E 2
F6D' F 0.1218(15) 0.3964(13) 0.3280(6) 0.094(8) Uiso 0.25 1 d D U P E 2
S7A S 0.0607(13) 0.5446(9) 0.2301(6) 0.166(9) Uiso 0.25 1 d D U P F 3
C7A' C 0.0152(17) 0.5878(12) 0.2088(9) 0.067(5) Uiso 0.25 1 d D U P F 3
F3' F 0.0393(19) 0.6266(12) 0.2091(9) 0.134(16) Uiso 0.25 1 d D . P F 3
F2' F -0.0422(17) 0.5867(18) 0.2138(12) 0.21(2) Uiso 0.25 1 d D U P F 3
F1' F -0.003(3) 0.5725(17) 0.1802(9) 0.22(2) Uiso 0.25 1 d D U P F 3
C8A' C 0.184(5) 0.523(3) 0.222(2) 0.141(8) Uiso 0.25 1 d . U P G 3
S9 S 0.9801(2) 0.53720(18) 0.01396(11) 0.1033(16) Uani 1 1 d D U . . .
O17 O 0.9499(7) 0.5292(6) 0.0388(3) 0.169(5) Uani 1 1 d D U . . .
O18 O 0.9585(10) 0.5520(8) -0.0154(3) 0.113(5) Uani 0.530(11) 1 d D U P H 1
N104 N 1.0002(11) 0.4827(5) 0.0124(5) 0.094(5) Uani 0.5 1 d D U P H .
C9A C 1.0535(6) 0.5642(7) 0.0277(4) 0.144(4) Uani 1 1 d D U . . .
F1E F 1.0774(11) 0.5447(8) 0.0538(5) 0.155(6) Uani 0.530(11) 1 d D U P H 1
F2E F 1.0409(6) 0.6014(5) 0.0406(3) 0.173(4) Uani 1 1 d D U . . .
F3E F 1.0903(10) 0.5638(9) 0.0083(5) 0.148(6) Uani 0.530(11) 1 d D U P H 1
O18' O 0.9344(13) 0.5790(9) 0.0041(6) 0.116(7) Uiso 0.470(11) 1 d . U P H 2
F3E' F 1.0611(13) 0.6023(11) 0.0090(7) 0.155(5) Uiso 0.470(11) 1 d . U P H 2
F1E' F 1.0960(15) 0.5452(11) 0.0334(9) 0.164(7) Uiso 0.470(11) 1 d . U P H 2
S11 S 1.0251(4) 0.7940(3) 0.2113(2) 0.109(2) Uani 0.582(5) 1 d D U P I 1
S12 S 1.0874(4) 0.8293(3) 0.2665(2) 0.112(2) Uani 0.582(5) 1 d D U P I 1
O24 O 1.1020(12) 0.8136(8) 0.2918(6) 0.127(6) Uiso 0.582(5) 1 d . U P I 1
O23 O 1.0422(9) 0.8635(6) 0.2652(5) 0.131(6) Uiso 0.582(5) 1 d D U P I 1
O21 O 1.0066(10) 0.8362(6) 0.1974(5) 0.129(6) Uiso 0.582(5) 1 d D U P I 1
O22 O 1.0481(10) 0.7599(6) 0.1927(4) 0.113(6) Uiso 0.582(5) 1 d D U P I 1
N105 N 1.0713(9) 0.7902(6) 0.2416(3) 0.115(3) Uiso 0.582(5) 1 d D U P I 1
C11A C 0.9518(8) 0.7686(8) 0.2186(5) 0.122(4) Uiso 0.582(5) 1 d D U P I 1
C12A C 1.1563(8) 0.8556(7) 0.2550(5) 0.125(4) Uiso 0.582(5) 1 d D U P I 1
F3F F 0.9175(8) 0.7568(7) 0.1940(4) 0.135(6) Uiso 0.582(5) 1 d D U P I 1
F1F F 0.9619(10) 0.7300(7) 0.2331(4) 0.146(7) Uiso 0.582(5) 1 d D U P I 1
F2F F 0.9299(9) 0.7942(7) 0.2379(5) 0.158(7) Uiso 0.582(5) 1 d D U P I 1
F4F F 1.1992(8) 0.8245(7) 0.2545(4) 0.126(5) Uiso 0.582(5) 1 d D U P I 1
F5F F 1.1772(11) 0.8883(8) 0.2744(5) 0.179(7) Uiso 0.582(5) 1 d D U P I 1
F6F F 1.1431(10) 0.8751(7) 0.2292(4) 0.149(6) Uiso 0.582(5) 1 d D U P I 1
S12' S 1.1412(6) 0.8159(4) 0.2602(3) 0.118(3) Uani 0.418(5) 1 d D U P I 2
S11' S 1.0282(5) 0.8368(4) 0.2226(3) 0.113(3) Uani 0.418(5) 1 d D U P I 2
O21' O 1.0181(14) 0.8646(9) 0.1964(5) 0.133(8) Uiso 0.418(5) 1 d D U P I 2
O22' O 1.0053(13) 0.8514(9) 0.2487(5) 0.110(6) Uiso 0.418(5) 1 d D U P I 2
F3F' F 0.9289(11) 0.7921(9) 0.2024(6) 0.142(8) Uiso 0.418(5) 1 d D U P I 2
N205 N 1.1011(8) 0.8213(10) 0.2273(4) 0.119(3) Uiso 0.418(5) 1 d D U P I 2
C11' C 0.9877(12) 0.7837(6) 0.2119(6) 0.123(4) Uiso 0.418(5) 1 d D U P I 2
O23' O 1.1969(10) 0.7943(9) 0.2540(6) 0.118(8) Uiso 0.418(5) 1 d D U P I 2
C12' C 1.1668(12) 0.8731(6) 0.2716(6) 0.136(4) Uiso 0.582(5) 1 d D U P I 2
F1F' F 1.0096(13) 0.7645(9) 0.1891(5) 0.135(7) Uiso 0.418(5) 1 d D U P I 2
F2F' F 0.9961(13) 0.7565(9) 0.2353(5) 0.144(6) Uiso 0.418(5) 1 d D U P I 2
F4F' F 1.2050(12) 0.8674(9) 0.2965(5) 0.154(9) Uiso 0.418(5) 1 d D U P I 2
F5F' F 1.1922(14) 0.8919(9) 0.2496(6) 0.165(8) Uiso 0.418(5) 1 d D U P I 2
O24' O 1.1182(11) 0.7971(8) 0.2861(4) 0.124(7) Uiso 0.418(5) 1 d D U P I 2
F6F' F 1.1178(12) 0.8977(9) 0.2753(6) 0.158(8) Uiso 0.418(5) 1 d D U P I 2
N1S N 0.7804(8) 0.7795(6) 0.4485(4) 0.124(5) Uiso 1 1 d . U . . .
C1S C 0.7527(11) 0.7671(8) 0.4658(6) 0.135(6) Uiso 1 1 d . U . . .
C2S C 0.7043(10) 0.7582(8) 0.4851(5) 0.144(7) Uiso 1 1 d . U . . .
H2SA H 0.7241 0.7462 0.5043 0.217 Uiso 1 1 calc R U . . .
H2SB H 0.6742 0.7363 0.4753 0.217 Uiso 1 1 calc R U . . .
H2SC H 0.6827 0.7864 0.4883 0.217 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N1 Fe1 N2 81.6(4) . .
N1 Fe1 N10 176.0(5) . .
N2 Fe1 N10 97.3(4) . .
N1 Fe1 N9 94.8(5) . .
N2 Fe1 N9 89.6(4) . .
N10 Fe1 N9 81.3(4) . .
N1 Fe1 N5 94.0(5) . .
N2 Fe1 N5 173.9(4) . .
N10 Fe1 N5 87.3(4) . .
N9 Fe1 N5 95.1(4) . .
N1 Fe1 N6 87.2(5) . .
N2 Fe1 N6 94.9(4) . .
N10 Fe1 N6 96.7(4) . .
N9 Fe1 N6 175.2(4) . .
N5 Fe1 N6 80.5(4) . .
N17 Fe2 N18 81.2(4) . .
N17 Fe2 N13 95.0(4) . .
N18 Fe2 N13 90.9(4) . .
N17 Fe2 N12 92.7(4) . .
N18 Fe2 N12 172.4(4) . .
N13 Fe2 N12 94.2(5) . .
N17 Fe2 N11 84.8(4) . .
N18 Fe2 N11 93.9(4) . .
N13 Fe2 N11 175.1(4) . .
N12 Fe2 N11 81.0(4) . .
N17 Fe2 N14 174.1(4) . .
N18 Fe2 N14 95.0(4) . .
N13 Fe2 N14 80.5(4) . .
N12 Fe2 N14 91.4(4) . .
N11 Fe2 N14 100.0(4) . .
N4 Fe3 N15 173.7(4) . .
N4 Fe3 N16 92.5(4) . .
N15 Fe3 N16 81.9(4) . .
N4 Fe3 N22 91.1(4) . .
N15 Fe3 N22 94.7(4) . .
N16 Fe3 N22 173.0(4) . .
N4 Fe3 N3 80.3(4) . .
N15 Fe3 N3 96.1(4) . .
N16 Fe3 N3 85.3(4) . .
N22 Fe3 N3 101.3(4) . .
N4 Fe3 N21 93.7(4) . .
N15 Fe3 N21 89.6(4) . .
N16 Fe3 N21 92.7(4) . .
N22 Fe3 N21 81.1(4) . .
N3 Fe3 N21 173.5(4) . .
N24 Fe4 N7 88.1(4) . .
N24 Fe4 N20 92.8(4) . .
N7 Fe4 N20 174.3(5) . .
N24 Fe4 N19 172.5(4) . .
N7 Fe4 N19 98.7(4) . .
N20 Fe4 N19 80.7(4) . .
N24 Fe4 N23 80.3(4) . .
N7 Fe4 N23 95.0(4) . .
N20 Fe4 N23 90.8(5) . .
N19 Fe4 N23 95.9(4) . .
N24 Fe4 N8 94.8(4) . .
N7 Fe4 N8 80.1(4) . .
N20 Fe4 N8 94.2(5) . .
N19 Fe4 N8 89.5(4) . .
N23 Fe4 N8 173.2(4) . .
C1 N1 C5 120.2(11) . .
C1 N1 Fe1 125.5(9) . .
C5 N1 Fe1 114.4(8) . .
C6 N2 C7 117.2(10) . .
C6 N2 Fe1 113.5(8) . .
C7 N2 Fe1 129.3(8) . .
C35 N3 C33 117.0(9) . .
C35 N3 Fe3 114.8(7) . .
C33 N3 Fe3 127.6(7) . .
C40 N4 C36 118.8(9) . .
C40 N4 Fe3 127.1(8) . .
C36 N4 Fe3 114.1(7) . .
N1 C1 C2 119.0(12) . .
N1 C1 H1 120.5 . .
C2 C1 H1 120.5 . .
C3 C2 C1 120.2(13) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.6(13) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C3 C4 C5 117.8(12) . .
C3 C4 H4 121.1 . .
C5 C4 H4 121.1 . .
N1 C5 C4 122.0(11) . .
N1 C5 C6 112.0(10) . .
C4 C5 C6 125.8(12) . .
N2 C6 C5 118.4(11) . .
N2 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C8 C7 C12 119.6(10) . .
C8 C7 N2 118.3(9) . .
C12 C7 N2 122.0(10) . .
C9 C8 C7 118.5(10) . .
C9 C8 H8 120.8 . .
C7 C8 H8 120.8 . .
C8 C9 C10 122.1(11) . .
C8 C9 H9 119.0 . .
C10 C9 H9 119.0 . .
C9 C10 C11 119.6(10) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C12 C11 C10 118.3(9) . .
C12 C11 C13 121.5(9) . .
C10 C11 C13 120.0(9) . .
C11 C12 C7 121.6(10) . .
C11 C12 H12 119.2 . .
C7 C12 H12 119.2 . .
C14 C13 C18 116.7(9) . .
C14 C13 C11 121.3(9) . .
C18 C13 C11 121.8(9) . .
C13 C14 C15 124.2(10) . .
C13 C14 H14 117.9 . .
C15 C14 H14 117.9 . .
C14 C15 C25 124.9(9) . .
C14 C15 C16 118.0(9) . .
C25 C15 C16 117.1(8) . .
C17 C16 C19 120.8(8) . .
C17 C16 C15 118.9(8) . .
C19 C16 C15 120.3(8) . .
C18 C17 C16 120.2(9) . .
C18 C17 C27 121.7(9) . .
C16 C17 C27 118.1(8) . .
C17 C18 C13 121.9(9) . .
C17 C18 H18 119.0 . .
C13 C18 H18 119.0 . .
C20 C19 C16 120.3(8) . .
C20 C19 C24 120.2(8) . .
C16 C19 C24 119.4(8) . .
C21 C20 C19 119.7(9) . .
C21 C20 C26 122.3(9) . .
C19 C20 C26 118.0(8) . .
C20 C21 C22 122.1(9) . .
C20 C21 H21 119.0 . .
C22 C21 H21 119.0 . .
C23 C22 C21 116.9(8) . .
C23 C22 C29 122.4(9) . .
C21 C22 C29 120.6(8) . .
C24 C23 C22 123.4(9) . .
C24 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
C23 C24 C28 123.8(9) . .
C23 C24 C19 117.6(8) . .
C28 C24 C19 118.6(8) . .
C26 C25 C15 122.4(10) . .
C26 C25 H25 118.8 . .
C15 C25 H25 118.8 . .
C25 C26 C20 121.7(9) . .
C25 C26 H26 119.1 . .
C20 C26 H26 119.1 . .
C28 C27 C17 120.9(10) . .
C28 C27 H27 119.6 . .
C17 C27 H27 119.6 . .
C27 C28 C24 122.1(10) . .
C27 C28 H28 119.0 . .
C24 C28 H28 119.0 . .
C30 C29 C34 116.3(8) . .
C30 C29 C22 122.7(9) . .
C34 C29 C22 121.0(8) . .
C31 C30 C29 121.9(10) . .
C31 C30 H30 119.0 . .
C29 C30 H30 119.0 . .
C32 C31 C30 121.5(9) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C31 C32 C33 117.8(9) . .
C31 C32 H32 121.1 . .
C33 C32 H32 121.1 . .
C34 C33 C32 122.6(9) . .
C34 C33 N3 119.7(8) . .
C32 C33 N3 117.7(8) . .
C33 C34 C29 119.8(9) . .
C33 C34 H34 120.1 . .
C29 C34 H34 120.1 . .
N3 C35 C36 115.9(10) . .
N3 C35 H35 122.0 . .
C36 C35 H35 122.0 . .
N4 C36 C37 121.8(10) . .
N4 C36 C35 113.8(9) . .
C37 C36 C35 124.3(10) . .
C38 C37 C36 118.9(11) . .
C38 C37 H37 120.5 . .
C36 C37 H37 120.5 . .
C39 C38 C37 118.9(11) . .
C39 C38 H38 120.5 . .
C37 C38 H38 120.5 . .
C38 C39 C40 121.4(11) . .
C38 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
N4 C40 C39 120.0(11) . .
N4 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C101 N5 C105 117.5(11) . .
C101 N5 Fe1 128.0(9) . .
C105 N5 Fe1 114.2(7) . .
C106 N6 C107 120.0(11) . .
C106 N6 Fe1 114.6(8) . .
C107 N6 Fe1 125.4(8) . .
C135 N7 C133 115.9(9) . .
C135 N7 Fe4 115.6(8) . .
C133 N7 Fe4 127.7(8) . .
C140 N8 C136 119.6(11) . .
C140 N8 Fe4 127.6(9) . .
C136 N8 Fe4 112.8(7) . .
N5 C101 C102 122.8(12) . .
N5 C101 H101 118.6 . .
C102 C101 H101 118.6 . .
C103 C102 C101 119.2(12) . .
C103 C102 H102 120.4 . .
C101 C102 H102 120.4 . .
C104 C103 C102 117.7(13) . .
C104 C103 H103 121.1 . .
C102 C103 H103 121.1 . .
C103 C104 C105 122.5(13) . .
C103 C104 H104 118.8 . .
C105 C104 H104 118.8 . .
N5 C105 C104 120.2(11) . .
N5 C105 C106 112.5(10) . .
C104 C105 C106 127.2(12) . .
N6 C106 C105 118.1(11) . .
N6 C106 H106 121.0 . .
C105 C106 H106 121.0 . .
C108 C107 C112 120.4(9) . .
C108 C107 N6 119.9(9) . .
C112 C107 N6 119.4(9) . .
C107 C108 C109 118.6(10) . .
C107 C108 H108 120.7 . .
C109 C108 H108 120.7 . .
C110 C109 C108 120.9(11) . .
C110 C109 H109 119.5 . .
C108 C109 H109 119.5 . .
C109 C110 C111 121.6(10) . .
C109 C110 H110 119.2 . .
C111 C110 H110 119.2 . .
C112 C111 C110 117.8(9) . .
C112 C111 C113 120.3(9) . .
C110 C111 C113 122.0(9) . .
C111 C112 C107 120.4(10) . .
C111 C112 H112 119.8 . .
C107 C112 H112 119.8 . .
C114 C113 C118 117.8(9) . .
C114 C113 C111 121.9(9) . .
C118 C113 C111 120.3(9) . .
C113 C114 C115 123.3(9) . .
C113 C114 H114 118.3 . .
C115 C114 H114 118.3 . .
C114 C115 C125 124.3(9) . .
C114 C115 C116 116.8(8) . .
C125 C115 C116 118.9(8) . .
C117 C116 C115 120.6(8) . .
C117 C116 C119 121.5(8) . .
C115 C116 C119 117.8(8) . .
C118 C117 C116 119.1(9) . .
C118 C117 C127 122.1(9) . .
C116 C117 C127 118.7(9) . .
C117 C118 C113 122.0(9) . .
C117 C118 H118 119.0 . .
C113 C118 H118 119.0 . .
C120 C119 C124 120.3(8) . .
C120 C119 C116 121.9(8) . .
C124 C119 C116 117.7(8) . .
C121 C120 C119 119.5(8) . .
C121 C120 C126 123.0(9) . .
C119 C120 C126 117.4(8) . .
C120 C121 C122 121.4(9) . .
C120 C121 H121 119.3 . .
C122 C121 H121 119.3 . .
C123 C122 C121 118.6(9) . .
C123 C122 C129 121.2(8) . .
C121 C122 C129 120.2(8) . .
C124 C123 C122 121.6(9) . .
C124 C123 H123 119.2 . .
C122 C123 H123 119.2 . .
C123 C124 C119 118.2(8) . .
C123 C124 C128 121.7(9) . .
C119 C124 C128 120.0(9) . .
C126 C125 C115 121.7(10) . .
C126 C125 H125 119.1 . .
C115 C125 H125 119.1 . .
C125 C126 C120 121.9(9) . .
C125 C126 H126 119.0 . .
C120 C126 H126 119.0 . .
C128 C127 C117 120.6(9) . .
C128 C127 H127 119.7 . .
C117 C127 H127 119.7 . .
C127 C128 C124 121.3(10) . .
C127 C128 H128 119.3 . .
C124 C128 H128 119.3 . .
C130 C129 C134 117.2(9) . .
C130 C129 C122 122.1(9) . .
C134 C129 C122 120.7(8) . .
C131 C130 C129 120.0(9) . .
C131 C130 H130 120.0 . .
C129 C130 H130 120.0 . .
C132 C131 C130 123.5(9) . .
C132 C131 H131 118.3 . .
C130 C131 H131 118.3 . .
C131 C132 C133 116.7(9) . .
C131 C132 H132 121.6 . .
C133 C132 H132 121.6 . .
C134 C133 C132 121.9(9) . .
C134 C133 N7 118.9(8) . .
C132 C133 N7 119.1(8) . .
C133 C134 C129 120.6(9) . .
C133 C134 H134 119.7 . .
C129 C134 H134 119.7 . .
N7 C135 C136 116.5(11) . .
N7 C135 H135 121.8 . .
C136 C135 H135 121.8 . .
N8 C136 C137 120.4(10) . .
N8 C136 C135 114.4(11) . .
C137 C136 C135 125.2(11) . .
C138 C137 C136 119.6(12) . .
C138 C137 H137 120.2 . .
C136 C137 H137 120.2 . .
C139 C138 C137 119.0(13) . .
C139 C138 H138 120.5 . .
C137 C138 H138 120.5 . .
C138 C139 C140 120.0(12) . .
C138 C139 H139 120.0 . .
C140 C139 H139 120.0 . .
N8 C140 C139 121.3(12) . .
N8 C140 H140 119.4 . .
C139 C140 H140 119.4 . .
C201 N9 C205 119.0(10) . .
C201 N9 Fe1 127.4(9) . .
C205 N9 Fe1 113.5(8) . .
C206 N10 C207 116.8(10) . .
C206 N10 Fe1 114.0(8) . .
C207 N10 Fe1 129.2(8) . .
C235 N11 C233 119.2(10) . .
C235 N11 Fe2 113.8(8) . .
C233 N11 Fe2 126.7(8) . .
C240 N12 C236 118.2(10) . .
C240 N12 Fe2 129.0(9) . .
C236 N12 Fe2 112.8(7) . .
N9 C201 C202 121.1(12) . .
N9 C201 H201 119.5 . .
C202 C201 H201 119.5 . .
C203 C202 C201 119.5(12) . .
C203 C202 H202 120.2 . .
C201 C202 H202 120.2 . .
C204 C203 C202 120.1(12) . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 C205 120.2(12) . .
C203 C204 H204 119.9 . .
C205 C204 H204 119.9 . .
N9 C205 C204 120.1(10) . .
N9 C205 C206 112.5(10) . .
C204 C205 C206 127.3(11) . .
N10 C206 C205 118.6(11) . .
N10 C206 H206 120.7 . .
C205 C206 H206 120.7 . .
C208 C207 C212 118.9(9) . .
C208 C207 N10 121.5(9) . .
C212 C207 N10 119.6(9) . .
C209 C208 C207 119.4(10) . .
C209 C208 H208 120.3 . .
C207 C208 H208 120.3 . .
C210 C209 C208 120.7(11) . .
C210 C209 H209 119.7 . .
C208 C209 H209 119.7 . .
C209 C210 C211 122.3(10) . .
C209 C210 H210 118.9 . .
C211 C210 H210 118.9 . .
C210 C211 C212 116.8(9) . .
C210 C211 C213 122.9(9) . .
C212 C211 C213 120.3(9) . .
C211 C212 C207 121.8(10) . .
C211 C212 H212 119.1 . .
C207 C212 H212 119.1 . .
C214 C213 C218 116.7(9) . .
C214 C213 C211 123.2(9) . .
C218 C213 C211 119.4(9) . .
C213 C214 C215 124.2(10) . .
C213 C214 H214 117.9 . .
C215 C214 H214 117.9 . .
C214 C215 C225 125.5(9) . .
C214 C215 C216 116.7(9) . .
C225 C215 C216 117.6(8) . .
C217 C216 C219 121.2(8) . .
C217 C216 C215 119.5(8) . .
C219 C216 C215 119.3(8) . .
C218 C217 C216 119.9(9) . .
C218 C217 C227 120.7(9) . .
C216 C217 C227 119.3(8) . .
C217 C218 C213 122.7(10) . .
C217 C218 H218 118.7 . .
C213 C218 H218 118.7 . .
C220 C219 C216 121.5(8) . .
C220 C219 C224 119.9(8) . .
C216 C219 C224 118.5(8) . .
C221 C220 C219 119.6(9) . .
C221 C220 C226 123.6(9) . .
C219 C220 C226 116.8(8) . .
C220 C221 C222 122.4(9) . .
C220 C221 H221 118.8 . .
C222 C221 H221 118.8 . .
C221 C222 C223 116.9(9) . .
C221 C222 C229 123.0(9) . .
C223 C222 C229 120.0(9) . .
C224 C223 C222 122.9(9) . .
C224 C223 H223 118.6 . .
C222 C223 H223 118.6 . .
C223 C224 C228 123.3(9) . .
C223 C224 C219 118.2(9) . .
C228 C224 C219 118.5(8) . .
C226 C225 C215 122.1(10) . .
C226 C225 H225 118.9 . .
C215 C225 H225 118.9 . .
C225 C226 C220 122.5(10) . .
C225 C226 H226 118.7 . .
C220 C226 H226 118.7 . .
C228 C227 C217 119.7(10) . .
C228 C227 H227 120.1 . .
C217 C227 H227 120.1 . .
C227 C228 C224 122.5(10) . .
C227 C228 H228 118.7 . .
C224 C228 H228 118.7 . .
C230 C229 C234 116.7(9) . .
C230 C229 C222 123.4(9) . .
C234 C229 C222 119.7(9) . .
C231 C230 C229 120.2(10) . .
C231 C230 H230 119.9 . .
C229 C230 H230 119.9 . .
C232 C231 C230 122.3(11) . .
C232 C231 H231 118.9 . .
C230 C231 H231 118.9 . .
C231 C232 C233 118.9(10) . .
C231 C232 H232 120.5 . .
C233 C232 H232 120.5 . .
C234 C233 C232 120.6(10) . .
C234 C233 N11 120.7(9) . .
C232 C233 N11 118.5(9) . .
C233 C234 C229 121.3(9) . .
C233 C234 H234 119.4 . .
C229 C234 H234 119.4 . .
N11 C235 C236 117.7(11) . .
N11 C235 H235 121.2 . .
C236 C235 H235 121.2 . .
N12 C236 C237 120.6(10) . .
N12 C236 C235 114.3(10) . .
C237 C236 C235 125.0(11) . .
C238 C237 C236 120.0(12) . .
C238 C237 H237 120.0 . .
C236 C237 H237 120.0 . .
C239 C238 C237 119.2(12) . .
C239 C238 H238 120.4 . .
C237 C238 H238 120.4 . .
C238 C239 C240 119.0(12) . .
C238 C239 H239 120.5 . .
C240 C239 H239 120.5 . .
N12 C240 C239 122.8(12) . .
N12 C240 H240 118.6 . .
C239 C240 H240 118.6 . .
C301 N13 C305 118.5(11) . .
C301 N13 Fe2 126.4(9) . .
C305 N13 Fe2 115.0(8) . .
C306 N14 C307 117.9(10) . .
C306 N14 Fe2 113.8(8) . .
C307 N14 Fe2 128.3(8) . .
C335 N15 C333 117.1(9) . .
C335 N15 Fe3 114.4(8) . .
C333 N15 Fe3 128.3(7) . .
C340 N16 C336 118.6(10) . .
C340 N16 Fe3 129.3(8) . .
C336 N16 Fe3 112.1(7) . .
N13 C301 C302 118.8(12) . .
N13 C301 H301 120.6 . .
C302 C301 H301 120.6 . .
C303 C302 C301 121.8(12) . .
C303 C302 H302 119.1 . .
C301 C302 H302 119.1 . .
C302 C303 C304 118.9(13) . .
C302 C303 H303 120.5 . .
C304 C303 H303 120.5 . .
C303 C304 C305 119.2(12) . .
C303 C304 H304 120.4 . .
C305 C304 H304 120.4 . .
N13 C305 C304 122.5(11) . .
N13 C305 C306 113.2(10) . .
C304 C305 C306 124.3(12) . .
N14 C306 C305 117.3(11) . .
N14 C306 H306 121.3 . .
C305 C306 H306 121.3 . .
C308 C307 C312 118.4(10) . .
C308 C307 N14 120.5(10) . .
C312 C307 N14 120.9(9) . .
C309 C308 C307 120.6(11) . .
C309 C308 H308 119.7 . .
C307 C308 H308 119.7 . .
C310 C309 C308 121.4(11) . .
C310 C309 H309 119.3 . .
C308 C309 H309 119.3 . .
C309 C310 C311 120.4(10) . .
C309 C310 H310 119.8 . .
C311 C310 H310 119.8 . .
C312 C311 C310 117.5(9) . .
C312 C311 C313 119.1(9) . .
C310 C311 C313 123.1(9) . .
C307 C312 C311 121.6(10) . .
C307 C312 H312 119.2 . .
C311 C312 H312 119.2 . .
C314 C313 C318 118.8(9) . .
C314 C313 C311 119.8(9) . .
C318 C313 C311 121.3(9) . .
C313 C314 C315 122.2(9) . .
C313 C314 H314 118.9 . .
C315 C314 H314 118.9 . .
C314 C315 C316 117.5(9) . .
C314 C315 C325 122.0(9) . .
C316 C315 C325 120.4(9) . .
C317 C316 C315 120.5(9) . .
C317 C316 C319 120.7(8) . .
C315 C316 C319 118.5(8) . .
C318 C317 C316 119.1(9) . .
C318 C317 C327 123.2(9) . .
C316 C317 C327 117.7(9) . .
C317 C318 C313 121.8(9) . .
C317 C318 H318 119.1 . .
C313 C318 H318 119.1 . .
C320 C319 C316 120.7(8) . .
C320 C319 C324 120.0(9) . .
C316 C319 C324 119.3(8) . .
C321 C320 C319 119.1(9) . .
C321 C320 C326 122.1(9) . .
C319 C320 C326 118.6(9) . .
C320 C321 C322 123.0(10) . .
C320 C321 H321 118.5 . .
C322 C321 H321 118.5 . .
C323 C322 C321 117.6(9) . .
C323 C322 C329 120.8(9) . .
C321 C322 C329 121.5(9) . .
C322 C323 C324 121.7(10) . .
C322 C323 H323 119.1 . .
C324 C323 H323 119.1 . .
C323 C324 C328 122.9(9) . .
C323 C324 C319 118.2(9) . .
C328 C324 C319 118.7(9) . .
C326 C325 C315 119.6(10) . .
C326 C325 H325 120.2 . .
C315 C325 H325 120.2 . .
C325 C326 C320 121.9(10) . .
C325 C326 H326 119.1 . .
C320 C326 H326 119.1 . .
C328 C327 C317 122.2(10) . .
C328 C327 H327 118.9 . .
C317 C327 H327 118.9 . .
C327 C328 C324 121.3(10) . .
C327 C328 H328 119.4 . .
C324 C328 H328 119.4 . .
C330 C329 C334 116.4(10) . .
C330 C329 C322 124.3(10) . .
C334 C329 C322 119.3(9) . .
C331 C330 C329 121.5(11) . .
C331 C330 H330 119.2 . .
C329 C330 H330 119.2 . .
C332 C331 C330 122.5(11) . .
C332 C331 H331 118.7 . .
C330 C331 H331 118.7 . .
C331 C332 C333 116.9(11) . .
C331 C332 H332 121.6 . .
C333 C332 H332 121.6 . .
C334 C333 C332 121.0(10) . .
C334 C333 N15 119.8(10) . .
C332 C333 N15 119.2(10) . .
C333 C334 C329 121.6(10) . .
C333 C334 H334 119.2 . .
C329 C334 H334 119.2 . .
N15 C335 C336 116.6(11) . .
N15 C335 H335 121.7 . .
C336 C335 H335 121.7 . .
N16 C336 C337 120.7(10) . .
N16 C336 C335 114.9(10) . .
C337 C336 C335 124.3(11) . .
C338 C337 C336 120.1(11) . .
C338 C337 H337 119.9 . .
C336 C337 H337 119.9 . .
C339 C338 C337 117.3(12) . .
C339 C338 H338 121.3 . .
C337 C338 H338 121.3 . .
C338 C339 C340 122.2(12) . .
C338 C339 H339 118.9 . .
C340 C339 H339 118.9 . .
N16 C340 C339 120.9(11) . .
N16 C340 H340 119.6 . .
C339 C340 H340 119.6 . .
C401 N17 C405 117.1(10) . .
C401 N17 Fe2 128.2(9) . .
C405 N17 Fe2 114.5(7) . .
C406 N18 C407 116.4(10) . .
C406 N18 Fe2 113.6(7) . .
C407 N18 Fe2 130.0(8) . .
C435 N19 C433 116.7(9) . .
C435 N19 Fe4 114.3(7) . .
C433 N19 Fe4 129.0(7) . .
C440 N20 C436 118.7(10) . .
C440 N20 Fe4 127.3(9) . .
C436 N20 Fe4 114.0(8) . .
N17 C401 C402 124.8(12) . .
N17 C401 H401 117.6 . .
C402 C401 H401 117.6 . .
C403 C402 C401 117.2(11) . .
C403 C402 H402 121.4 . .
C401 C402 H402 121.4 . .
C404 C403 C402 118.9(12) . .
C404 C403 H403 120.5 . .
C402 C403 H403 120.5 . .
C403 C404 C405 120.3(12) . .
C403 C404 H404 119.8 . .
C405 C404 H404 119.8 . .
N17 C405 C404 121.5(10) . .
N17 C405 C406 111.6(10) . .
C404 C405 C406 126.8(11) . .
N18 C406 C405 118.9(11) . .
N18 C406 H406 120.6 . .
C405 C406 H406 120.6 . .
C408 C407 C412 118.9(9) . .
C408 C407 N18 121.4(10) . .
C412 C407 N18 119.7(10) . .
C407 C408 C409 118.9(10) . .
C407 C408 H408 120.5 . .
C409 C408 H408 120.5 . .
C410 C409 C408 121.0(11) . .
C410 C409 H409 119.5 . .
C408 C409 H409 119.5 . .
C409 C410 C411 122.2(10) . .
C409 C410 H410 118.9 . .
C411 C410 H410 118.9 . .
C410 C411 C412 116.2(9) . .
C410 C411 C413 124.4(9) . .
C412 C411 C413 119.2(9) . .
C411 C412 C407 122.7(10) . .
C411 C412 H412 118.7 . .
C407 C412 H412 118.7 . .
C414 C413 C418 118.6(9) . .
C414 C413 C411 120.8(9) . .
C418 C413 C411 120.6(9) . .
C413 C414 C415 122.4(10) . .
C413 C414 H414 118.8 . .
C415 C414 H414 118.8 . .
C414 C415 C416 117.8(9) . .
C414 C415 C425 123.3(9) . .
C416 C415 C425 118.9(9) . .
C417 C416 C415 119.7(9) . .
C417 C416 C419 120.8(9) . .
C415 C416 C419 119.4(8) . .
C418 C417 C416 119.2(9) . .
C418 C417 C427 122.6(9) . .
C416 C417 C427 118.2(9) . .
C413 C418 C417 122.1(10) . .
C413 C418 H418 119.0 . .
C417 C418 H418 119.0 . .
C420 C419 C424 120.7(9) . .
C420 C419 C416 120.5(9) . .
C424 C419 C416 118.7(8) . .
C421 C420 C419 118.1(9) . .
C421 C420 C426 124.8(9) . .
C419 C420 C426 117.1(9) . .
C420 C421 C422 122.6(9) . .
C420 C421 H421 118.7 . .
C422 C421 H421 118.7 . .
C423 C422 C421 118.5(9) . .
C423 C422 C429 120.3(9) . .
C421 C422 C429 121.2(9) . .
C422 C423 C424 121.0(9) . .
C422 C423 H423 119.5 . .
C424 C423 H423 119.5 . .
C423 C424 C419 118.9(9) . .
C423 C424 C428 121.8(9) . .
C419 C424 C428 119.3(9) . .
C426 C425 C415 120.7(10) . .
C426 C425 H425 119.7 . .
C415 C425 H425 119.7 . .
C425 C426 C420 123.1(10) . .
C425 C426 H426 118.4 . .
C420 C426 H426 118.4 . .
C428 C427 C417 120.4(10) . .
C428 C427 H427 119.8 . .
C417 C427 H427 119.8 . .
C427 C428 C424 122.4(10) . .
C427 C428 H428 118.8 . .
C424 C428 H428 118.8 . .
C430 C429 C434 117.3(9) . .
C430 C429 C422 122.9(9) . .
C434 C429 C422 119.7(9) . .
C431 C430 C429 121.5(10) . .
C431 C430 H430 119.3 . .
C429 C430 H430 119.3 . .
C430 C431 C432 120.2(11) . .
C430 C431 H431 119.9 . .
C432 C431 H431 119.9 . .
C431 C432 C433 119.9(10) . .
C431 C432 H432 120.1 . .
C433 C432 H432 120.1 . .
C434 C433 C432 120.0(10) . .
C434 C433 N19 120.2(10) . .
C432 C433 N19 119.8(10) . .
C433 C434 C429 121.1(10) . .
C433 C434 H434 119.4 . .
C429 C434 H434 119.4 . .
N19 C435 C436 116.9(10) . .
N19 C435 H435 121.6 . .
C436 C435 H435 121.6 . .
N20 C436 C437 122.6(11) . .
N20 C436 C435 113.9(10) . .
C437 C436 C435 123.5(11) . .
C438 C437 C436 117.2(12) . .
C438 C437 H437 121.4 . .
C436 C437 H437 121.4 . .
C439 C438 C437 119.4(13) . .
C439 C438 H438 120.3 . .
C437 C438 H438 120.3 . .
C438 C439 C440 118.4(13) . .
C438 C439 H439 120.8 . .
C440 C439 H439 120.8 . .
N20 C440 C439 120.2(12) . .
N20 C440 H440 119.9 . .
C439 C440 H440 119.9 . .
C501 N21 C505 120.0(10) . .
C501 N21 Fe3 127.0(8) . .
C505 N21 Fe3 113.0(7) . .
C506 N22 C507 117.1(9) . .
C506 N22 Fe3 115.0(7) . .
C507 N22 Fe3 127.8(8) . .
C535 N23 C533 117.0(10) . .
C535 N23 Fe4 114.4(8) . .
C533 N23 Fe4 128.0(8) . .
C540 N24 C536 119.1(10) . .
C540 N24 Fe4 126.5(9) . .
C536 N24 Fe4 113.8(8) . .
N21 C501 C502 120.4(11) . .
N21 C501 H501 119.8 . .
C502 C501 H501 119.8 . .
C503 C502 C501 118.8(11) . .
C503 C502 H502 120.6 . .
C501 C502 H502 120.6 . .
C504 C503 C502 120.4(12) . .
C504 C503 H503 119.8 . .
C502 C503 H503 119.8 . .
C503 C504 C505 119.6(11) . .
C503 C504 H504 120.2 . .
C505 C504 H504 120.2 . .
N21 C505 C504 120.9(10) . .
N21 C505 C506 114.2(10) . .
C504 C505 C506 124.9(11) . .
N22 C506 C505 116.6(10) . .
N22 C506 H506 121.7 . .
C505 C506 H506 121.7 . .
C512 C507 C508 117.4(9) . .
C512 C507 N22 122.6(9) . .
C508 C507 N22 120.0(9) . .
C509 C508 C507 121.0(10) . .
C509 C508 H508 119.5 . .
C507 C508 H508 119.5 . .
C510 C509 C508 120.0(10) . .
C510 C509 H509 120.0 . .
C508 C509 H509 120.0 . .
C509 C510 C511 121.7(10) . .
C509 C510 H510 119.2 . .
C511 C510 H510 119.2 . .
C512 C511 C510 116.9(9) . .
C512 C511 C513 120.4(9) . .
C510 C511 C513 122.5(9) . .
C507 C512 C511 123.0(10) . .
C507 C512 H512 118.5 . .
C511 C512 H512 118.5 . .
C514 C513 C518 117.8(9) . .
C514 C513 C511 122.0(9) . .
C518 C513 C511 120.2(9) . .
C513 C514 C515 121.6(9) . .
C513 C514 H514 119.2 . .
C515 C514 H514 119.2 . .
C514 C515 C516 118.2(9) . .
C514 C515 C525 124.2(9) . .
C516 C515 C525 117.6(9) . .
C517 C516 C515 120.0(9) . .
C517 C516 C519 119.4(9) . .
C515 C516 C519 120.6(8) . .
C518 C517 C516 119.0(9) . .
C518 C517 C527 121.8(9) . .
C516 C517 C527 119.2(9) . .
C517 C518 C513 123.3(9) . .
C517 C518 H518 118.3 . .
C513 C518 H518 118.3 . .
C520 C519 C524 119.7(9) . .
C520 C519 C516 120.2(9) . .
C524 C519 C516 120.1(8) . .
C521 C520 C519 119.5(9) . .
C521 C520 C526 122.4(9) . .
C519 C520 C526 117.8(9) . .
C520 C521 C522 122.3(10) . .
C520 C521 H521 118.8 . .
C522 C521 H521 118.8 . .
C523 C522 C521 117.2(9) . .
C523 C522 C529 121.1(9) . .
C521 C522 C529 121.6(9) . .
C522 C523 C524 122.2(10) . .
C522 C523 H523 118.9 . .
C524 C523 H523 118.9 . .
C523 C524 C528 122.9(10) . .
C523 C524 C519 118.2(9) . .
C528 C524 C519 118.9(9) . .
C526 C525 C515 121.9(10) . .
C526 C525 H525 119.0 . .
C515 C525 H525 119.0 . .
C525 C526 C520 121.9(10) . .
C525 C526 H526 119.1 . .
C520 C526 H526 119.1 . .
C528 C527 C517 120.6(10) . .
C528 C527 H527 119.7 . .
C517 C527 H527 119.7 . .
C527 C528 C524 121.8(10) . .
C527 C528 H528 119.1 . .
C524 C528 H528 119.1 . .
C530 C529 C534 115.2(9) . .
C530 C529 C522 126.4(10) . .
C534 C529 C522 118.4(9) . .
C531 C530 C529 121.9(11) . .
C531 C530 H530 119.0 . .
C529 C530 H530 119.0 . .
C530 C531 C532 122.5(11) . .
C530 C531 H531 118.8 . .
C532 C531 H531 118.8 . .
C531 C532 C533 117.6(11) . .
C531 C532 H532 121.2 . .
C533 C532 H532 121.2 . .
C532 C533 C534 121.5(10) . .
C532 C533 N23 120.2(10) . .
C534 C533 N23 118.0(9) . .
C533 C534 C529 121.0(10) . .
C533 C534 H534 119.5 . .
C529 C534 H534 119.5 . .
N23 C535 C536 117.5(11) . .
N23 C535 H535 121.3 . .
C536 C535 H535 121.3 . .
N24 C536 C537 121.0(11) . .
N24 C536 C535 113.6(10) . .
C537 C536 C535 125.4(11) . .
C538 C537 C536 119.0(12) . .
C538 C537 H537 120.5 . .
C536 C537 H537 120.5 . .
C539 C538 C537 119.7(12) . .
C539 C538 H538 120.1 . .
C537 C538 H538 120.1 . .
C538 C539 C540 119.2(12) . .
C538 C539 H539 120.4 . .
C540 C539 H539 120.4 . .
N24 C540 C539 121.7(12) . .
N24 C540 H540 119.2 . .
C539 C540 H540 119.2 . .
C601 C600 C605 120.0 . .
C601 C600 H600 120.0 . .
C605 C600 H600 120.0 . .
C600 C601 C602 120.0 . .
C600 C601 H601 120.0 . .
C602 C601 H601 120.0 . .
C603 C602 C601 120.0 . .
C603 C602 H602 120.0 . .
C601 C602 H602 120.0 . .
C604 C603 C602 120.0 . .
C604 C603 H603 120.0 . .
C602 C603 H603 120.0 . .
C603 C604 C605 120.0 . .
C603 C604 H604 120.0 . .
C605 C604 H604 120.0 . .
C604 C605 C600 120.0 . .
C604 C605 H605 120.0 . .
C600 C605 H605 120.0 . .
C607 C606 C611 120.0 . .
C607 C606 H606 120.0 . .
C611 C606 H606 120.0 . .
C606 C607 C608 120.0 . .
C606 C607 H607 120.0 . .
C608 C607 H607 120.0 . .
C609 C608 C607 120.0 . .
C609 C608 H608 120.0 . .
C607 C608 H608 120.0 . .
C610 C609 C608 120.0 . .
C610 C609 H609 120.0 . .
C608 C609 H609 120.0 . .
C609 C610 C611 120.0 . .
C609 C610 H610 120.0 . .
C611 C610 H610 120.0 . .
C610 C611 C606 120.0 . .
C610 C611 H611 120.0 . .
C606 C611 H611 120.0 . .
C613 C612 C617 120.0 . .
C613 C612 H612 120.0 . .
C617 C612 H612 120.0 . .
C612 C613 C614 120.0 . .
C612 C613 H613 120.0 . .
C614 C613 H613 120.0 . .
C615 C614 C613 120.0 . .
C615 C614 H614 120.0 . .
C613 C614 H614 120.0 . .
C614 C615 C616 120.0 . .
C614 C615 H615 120.0 . .
C616 C615 H615 120.0 . .
C617 C616 C615 120.0 . .
C617 C616 H616 120.0 . .
C615 C616 H616 120.0 . .
C616 C617 C612 120.0 . .
C616 C617 H617 120.0 . .
C612 C617 H617 120.0 . .
C619 C618 C623 120.0 . .
C619 C618 H618 120.0 . .
C623 C618 H618 120.0 . .
C618 C619 C620 120.0 . .
C618 C619 H619 120.0 . .
C620 C619 H619 120.0 . .
C619 C620 C621 120.0 . .
C619 C620 H620 120.0 . .
C621 C620 H620 120.0 . .
C620 C621 C622 120.0 . .
C620 C621 H621 120.0 . .
C622 C621 H621 120.0 . .
C623 C622 C621 120.0 . .
C623 C622 H622 120.0 . .
C621 C622 H622 120.0 . .
C622 C623 C618 120.0 . .
C622 C623 H623 120.0 . .
C618 C623 H623 120.0 . .
O2 S1 O1 119.6(8) . .
O2 S1 N200 123.1(8) . .
O1 S1 N200 103.6(8) . .
O2 S1 C1A 104.1(9) . .
O1 S1 C1A 105.0(8) . .
N200 S1 C1A 97.8(9) . .
O4 S2 O3 116.3(9) . .
O4 S2 N200 111.7(8) . .
O3 S2 N200 115.4(8) . .
O4 S2 C2A 106.5(9) . .
O3 S2 C2A 103.5(9) . .
N200 S2 C2A 101.4(9) . .
S2 N200 S1 120.0(9) . .
F3A C1A F2A 108.6(16) . .
F3A C1A F1A 113.4(16) . .
F2A C1A F1A 109.7(16) . .
F3A C1A S1 107.9(12) . .
F2A C1A S1 107.2(12) . .
F1A C1A S1 109.7(11) . .
F6A C2A F5A 109.0(15) . .
F6A C2A F4A 111.7(15) . .
F5A C2A F4A 105.9(14) . .
F6A C2A S2 109.5(12) . .
F5A C2A S2 108.7(12) . .
F4A C2A S2 112.0(11) . .
O5 S3 O6 117.3(8) . .
O5 S3 N201 122.4(8) . .
O6 S3 N201 106.2(8) . .
O5 S3 C3A 102.3(8) . .
O6 S3 C3A 103.8(9) . .
N201 S3 C3A 101.8(8) . .
O7 S4 O8 117.6(9) . .
O7 S4 N201 111.7(9) . .
O8 S4 N201 114.5(8) . .
O7 S4 C4A 103.2(9) . .
O8 S4 C4A 102.5(9) . .
N201 S4 C4A 105.4(9) . .
S4 N201 S3 123.9(9) . .
F1B C3A F2B 109.6(14) . .
F1B C3A F3B 109.7(14) . .
F2B C3A F3B 105.1(13) . .
F1B C3A S3 112.3(12) . .
F2B C3A S3 109.0(11) . .
F3B C3A S3 110.9(10) . .
F6B C4A F4B 113.5(16) . .
F6B C4A F5B 108.0(16) . .
F4B C4A F5B 108.2(16) . .
F6B C4A S4 108.1(12) . .
F4B C4A S4 112.1(12) . .
F5B C4A S4 106.5(11) . .
O9 S5 O10 117.6(12) . .
O9 S5 N102 117.5(11) . .
O10 S5 N102 105.3(10) . .
O9 S5 C5A 106.3(11) . .
O10 S5 C5A 106.9(11) . .
N102 S5 C5A 101.8(10) . .
O11 S6 O12 117.2(11) . .
O11 S6 N102 121.0(10) . .
O12 S6 N102 103.7(10) . .
O11 S6 C6A 106.4(10) . .
O12 S6 C6A 102.8(10) . .
N102 S6 C6A 103.6(10) . .
S5 N102 S6 118.0(10) . .
F2C C5A F3C 106.0(18) . .
F2C C5A F1C 114.0(18) . .
F3C C5A F1C 106.4(17) . .
F2C C5A S5 110.1(14) . .
F3C C5A S5 111.6(15) . .
F1C C5A S5 108.8(13) . .
F5C C6A F4C 109.4(18) . .
F5C C6A F6C 107.8(18) . .
F4C C6A F6C 112.4(17) . .
F5C C6A S6 108.6(13) . .
F4C C6A S6 109.4(13) . .
F6C C6A S6 109.3(13) . .
O9' S5' O10' 120(2) . .
O9' S5' N202 114.9(19) . .
O10' S5' N202 107.4(18) . .
O9' S5' C5A' 105.8(17) . .
O10' S5' C5A' 106.5(18) . .
N202 S5' C5A' 100.4(15) . .
O11' S6' O12' 123(2) . .
O11' S6' N202 110.4(18) . .
O12' S6' N202 103.3(18) . .
O11' S6' C6A' 106.2(18) . .
O12' S6' C6A' 105.2(18) . .
N202 S6' C6A' 107.8(16) . .
S6' N202 S5' 124.8(16) . .
F1C' C5A' F3C' 109(3) . .
F1C' C5A' F2C' 108(2) . .
F3C' C5A' F2C' 106(2) . .
F1C' C5A' S5' 113(2) . .
F3C' C5A' S5' 109(2) . .
F2C' C5A' S5' 110(2) . .
F6C' C6A' F4C' 103(2) . .
F6C' C6A' F5C' 112(3) . .
F4C' C6A' F5C' 102(2) . .
F6C' C6A' S6' 110(2) . .
F4C' C6A' S6' 116(2) . .
F5C' C6A' S6' 113(2) . .
O14 S7 O13 120.4(16) . .
O14 S7 N103 117.9(15) . .
O13 S7 N103 102.7(13) . .
O14 S7 C7A 109.5(15) . .
O13 S7 C7A 101.7(14) . .
N103 S7 C7A 102.1(13) . .
O15 S8 O16 121.2(17) . .
O15 S8 N103 106.4(14) . .
O16 S8 N103 110.1(14) . .
O15 S8 C8A 102.8(13) . .
O16 S8 C8A 109.3(14) . .
N103 S8 C8A 106.0(13) . .
S7 N103 S8 121.0(13) . .
F1D C7A F3D 109(2) . .
F1D C7A F2D 107(2) . .
F3D C7A F2D 104(2) . .
F1D C7A S7 114.4(19) . .
F3D C7A S7 114.2(17) . .
F2D C7A S7 107.3(17) . .
F5D C8A F6D 113(2) . .
F5D C8A F4D 106(2) . .
F6D C8A F4D 99.3(19) . .
F5D C8A S8 113.5(17) . .
F6D C8A S8 112.6(16) . .
F4D C8A S8 111.2(16) . .
O13' S7' O14' 119(2) . .
O13' S7' N3' 111(2) . .
O14' S7' N3' 106(2) . .
O13' S7' C7' 112(2) . .
O14' S7' C7' 102.4(19) . .
N3' S7' C7' 105.0(16) . .
O15' S8' O16' 121(2) . .
O15' S8' N3' 109(2) . .
O16' S8' N3' 111(2) . .
O15' S8' C8' 106(2) . .
O16' S8' C8' 103.6(19) . .
N3' S8' C8' 104.9(16) . .
S7' N3' S8' 135(2) . .
F3D' C7' F1D' 119(3) . .
F3D' C7' F2D' 109(3) . .
F1D' C7' F2D' 108(3) . .
F3D' C7' S7' 102(2) . .
F1D' C7' S7' 111(2) . .
F2D' C7' S7' 107(2) . .
F6D' C8' F5D' 108(2) . .
F6D' C8' F4D' 114(3) . .
F5D' C8' F4D' 107(3) . .
F6D' C8' S8' 108(2) . .
F5D' C8' S8' 112(2) . .
F4D' C8' S8' 108(2) . .
F3' C7A' F2' 115(3) . .
F3' C7A' F1' 112(3) . .
F2' C7A' F1' 91(3) . .
F3' C7A' S7A 117(3) . .
F2' C7A' S7A 111(3) . .
F1' C7A' S7A 109(3) . .
O17 S9 O18 132.7(12) . .
O17 S9 N104 145.2(11) . 3_765
O18 S9 N104 56.5(12) . 3_765
O17 S9 O18' 90.5(13) . .
N104 S9 O18' 109.4(13) 3_765 .
O17 S9 N104 91.6(10) . .
O18 S9 N104 108.1(13) . .
N104 S9 N104 57.6(13) 3_765 .
O18' S9 N104 152.2(14) . .
O17 S9 C9A 107.1(9) . .
O18 S9 C9A 109.6(11) . .
N104 S9 C9A 96.1(12) 3_765 .
O18' S9 C9A 103.3(12) . .
N104 S9 C9A 102.6(11) . .
N104 O18 S9 63.3(12) 3_765 .
O18 N104 S9 60.2(9) 3_765 3_765
O18 N104 N104 121(2) 3_765 3_765
S9 N104 N104 68.7(15) 3_765 3_765
O18 N104 S9 154(2) 3_765 .
S9 N104 S9 122.4(13) 3_765 .
N104 N104 S9 53.8(8) 3_765 .
F1E' C9A F2E 125(2) . .
F3E C9A F2E 121.1(18) . .
F3E C9A F1E 113.7(19) . .
F2E C9A F1E 92.8(16) . .
F1E' C9A F3E' 112(2) . .
F2E C9A F3E' 69.4(16) . .
F1E' C9A S9 122(2) . .
F3E C9A S9 111.8(14) . .
F2E C9A S9 107.2(12) . .
F1E C9A S9 108.3(14) . .
F3E' C9A S9 108.6(15) . .
C9A F2E F3E' 59.5(14) . .
C9A F3E' F2E 51.1(12) . .
O21 S11 O22 116.7(13) . .
O21 S11 N105 123.0(13) . .
O22 S11 N105 103.1(11) . .
O21 S11 C11A 104.2(12) . .
O22 S11 C11A 101.8(12) . .
N105 S11 C11A 105.5(11) . .
O24 S12 O23 112.8(17) . .
O24 S12 N105 112.1(15) . .
O23 S12 N105 114.3(13) . .
O24 S12 C12A 108.6(16) . .
O23 S12 C12A 106.1(12) . .
N105 S12 C12A 101.9(11) . .
S11 N105 S12 126.7(12) . .
F3F C11A F2F 121(2) . .
F3F C11A F1F 103.0(18) . .
F2F C11A F1F 102.8(18) . .
F3F C11A S11 110.9(15) . .
F2F C11A S11 107.3(15) . .
F1F C11A S11 111.2(16) . .
F6F C12A F4F 110.9(19) . .
F6F C12A F5F 106.1(19) . .
F4F C12A F5F 110.3(19) . .
F6F C12A S12 111.6(15) . .
F4F C12A S12 108.5(14) . .
F5F C12A S12 109.3(16) . .
O23' S12' O24' 113.2(15) . .
O23' S12' N205 102.3(13) . .
O24' S12' N205 125.3(14) . .
O23' S12' C12' 103.9(15) . .
O24' S12' C12' 104.7(14) . .
N205 S12' C12' 105.5(13) . .
O22' S11' O21' 119.2(17) . .
O22' S11' N205 115.8(15) . .
O21' S11' N205 106.8(15) . .
O22' S11' C11' 105.5(14) . .
O21' S11' C11' 105.6(15) . .
N205 S11' C11' 102.1(13) . .
S12' N205 S11' 121.5(13) . .
F3F' C11' F2F' 113(2) . .
F3F' C11' F1F' 106(2) . .
F2F' C11' F1F' 110(2) . .
F3F' C11' S11' 109.1(18) . .
F2F' C11' S11' 108.1(18) . .
F1F' C11' S11' 110.9(18) . .
F4F' C12' F6F' 112(2) . .
F4F' C12' F5F' 115(2) . .
F6F' C12' F5F' 107(2) . .
F4F' C12' S12' 104.5(17) . .
F6F' C12' S12' 109.3(18) . .
F5F' C12' S12' 108.6(18) . .
N1S C1S C2S 166(3) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.962(11) .
Fe1 N2 1.965(10) .
Fe1 N10 1.969(10) .
Fe1 N9 1.982(10) .
Fe1 N5 1.981(11) .
Fe1 N6 1.996(10) .
Fe2 N17 1.971(10) .
Fe2 N18 1.955(9) .
Fe2 N13 1.962(10) .
Fe2 N12 1.977(10) .
Fe2 N11 1.999(10) .
Fe2 N14 2.019(10) .
Fe3 N4 1.953(9) .
Fe3 N15 1.954(9) .
Fe3 N16 1.972(10) .
Fe3 N22 1.971(9) .
Fe3 N3 1.983(9) .
Fe3 N21 1.991(10) .
Fe4 N24 1.972(10) .
Fe4 N7 1.969(9) .
Fe4 N20 1.985(11) .
Fe4 N19 1.992(10) .
Fe4 N23 2.000(10) .
Fe4 N8 2.022(11) .
N1 C1 1.341(12) .
N1 C5 1.349(12) .
N2 C6 1.278(11) .
N2 C7 1.420(11) .
N3 C35 1.288(10) .
N3 C33 1.464(10) .
N4 C40 1.363(11) .
N4 C36 1.365(11) .
C1 C2 1.402(13) .
C1 H1 0.9500 .
C2 C3 1.360(13) .
C2 H2 0.9500 .
C3 C4 1.362(13) .
C3 H3 0.9500 .
C4 C5 1.383(12) .
C4 H4 0.9500 .
C5 C6 1.450(12) .
C6 H6 0.9500 .
C7 C8 1.395(12) .
C7 C12 1.410(11) .
C8 C9 1.389(12) .
C8 H8 0.9500 .
C9 C10 1.390(11) .
C9 H9 0.9500 .
C10 C11 1.406(12) .
C10 H10 0.9500 .
C11 C12 1.389(11) .
C11 C13 1.470(11) .
C12 H12 0.9500 .
C13 C14 1.369(11) .
C13 C18 1.412(11) .
C14 C15 1.393(11) .
C14 H14 0.9500 .
C15 C25 1.433(11) .
C15 C16 1.433(11) .
C16 C17 1.397(11) .
C16 C19 1.425(11) .
C17 C18 1.389(11) .
C17 C27 1.453(11) .
C18 H18 0.9500 .
C19 C20 1.405(11) .
C19 C24 1.420(11) .
C20 C21 1.380(11) .
C20 C26 1.446(11) .
C21 C22 1.407(11) .
C21 H21 0.9500 .
C22 C23 1.397(11) .
C22 C29 1.449(11) .
C23 C24 1.396(11) .
C23 H23 0.9500 .
C24 C28 1.416(11) .
C25 C26 1.328(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.339(11) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.393(11) .
C29 C34 1.429(11) .
C30 C31 1.383(11) .
C30 H30 0.9500 .
C31 C32 1.361(11) .
C31 H31 0.9500 .
C32 C33 1.381(11) .
C32 H32 0.9500 .
C33 C34 1.374(11) .
C34 H34 0.9500 .
C35 C36 1.423(12) .
C35 H35 0.9500 .
C36 C37 1.408(12) .
C37 C38 1.379(12) .
C37 H37 0.9500 .
C38 C39 1.367(12) .
C38 H38 0.9500 .
C39 C40 1.399(12) .
C39 H39 0.9500 .
C40 H40 0.9500 .
N5 C101 1.338(12) .
N5 C105 1.374(12) .
N6 C106 1.273(12) .
N6 C107 1.428(11) .
N7 C135 1.289(11) .
N7 C133 1.455(10) .
N8 C140 1.347(12) .
N8 C136 1.350(12) .
C101 C102 1.382(13) .
C101 H101 0.9500 .
C102 C103 1.384(13) .
C102 H102 0.9500 .
C103 C104 1.341(13) .
C103 H103 0.9500 .
C104 C105 1.370(13) .
C104 H104 0.9500 .
C105 C106 1.440(12) .
C106 H106 0.9500 .
C107 C108 1.386(12) .
C107 C112 1.400(11) .
C108 C109 1.397(12) .
C108 H108 0.9500 .
C109 C110 1.353(11) .
C109 H109 0.9500 .
C110 C111 1.403(11) .
C110 H110 0.9500 .
C111 C112 1.396(11) .
C111 C113 1.486(11) .
C112 H112 0.9500 .
C113 C114 1.374(11) .
C113 C118 1.406(11) .
C114 C115 1.405(11) .
C114 H114 0.9500 .
C115 C125 1.421(11) .
C115 C116 1.439(11) .
C116 C117 1.398(11) .
C116 C119 1.441(11) .
C117 C118 1.385(11) .
C117 C127 1.444(11) .
C118 H118 0.9500 .
C119 C120 1.399(11) .
C119 C124 1.420(11) .
C120 C121 1.385(11) .
C120 C126 1.441(11) .
C121 C122 1.399(11) .
C121 H121 0.9500 .
C122 C123 1.397(11) .
C122 C129 1.456(11) .
C123 C124 1.398(11) .
C123 H123 0.9500 .
C124 C128 1.435(11) .
C125 C126 1.345(11) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C127 C128 1.350(11) .
C127 H127 0.9500 .
C128 H128 0.9500 .
C129 C130 1.390(11) .
C129 C134 1.418(11) .
C130 C131 1.380(11) .
C130 H130 0.9500 .
C131 C132 1.370(11) .
C131 H131 0.9500 .
C132 C133 1.385(11) .
C132 H132 0.9500 .
C133 C134 1.377(11) .
C134 H134 0.9500 .
C135 C136 1.433(12) .
C135 H135 0.9500 .
C136 C137 1.412(13) .
C137 C138 1.373(12) .
C137 H137 0.9500 .
C138 C139 1.372(13) .
C138 H138 0.9500 .
C139 C140 1.388(13) .
C139 H139 0.9500 .
C140 H140 0.9500 .
N9 C201 1.346(12) .
N9 C205 1.372(12) .
N10 C206 1.287(11) .
N10 C207 1.408(11) .
N11 C235 1.274(11) .
N11 C233 1.457(11) .
N12 C240 1.355(12) .
N12 C236 1.367(12) .
C201 C202 1.382(13) .
C201 H201 0.9500 .
C202 C203 1.367(13) .
C202 H202 0.9500 .
C203 C204 1.342(12) .
C203 H203 0.9500 .
C204 C205 1.389(12) .
C204 H204 0.9500 .
C205 C206 1.430(12) .
C206 H206 0.9500 .
C207 C208 1.396(12) .
C207 C212 1.398(11) .
C208 C209 1.388(12) .
C208 H208 0.9500 .
C209 C210 1.360(11) .
C209 H209 0.9500 .
C210 C211 1.393(11) .
C210 H210 0.9500 .
C211 C212 1.400(11) .
C211 C213 1.469(11) .
C212 H212 0.9500 .
C213 C214 1.384(11) .
C213 C218 1.402(11) .
C214 C215 1.399(11) .
C214 H214 0.9500 .
C215 C225 1.416(11) .
C215 C216 1.458(11) .
C216 C217 1.392(11) .
C216 C219 1.426(11) .
C217 C218 1.387(11) .
C217 C227 1.444(11) .
C218 H218 0.9500 .
C219 C220 1.399(11) .
C219 C224 1.426(11) .
C220 C221 1.381(11) .
C220 C226 1.460(11) .
C221 C222 1.404(11) .
C221 H221 0.9500 .
C222 C223 1.402(11) .
C222 C229 1.458(11) .
C223 C224 1.389(11) .
C223 H223 0.9500 .
C224 C228 1.429(11) .
C225 C226 1.331(11) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C227 C228 1.344(11) .
C227 H227 0.9500 .
C228 H228 0.9500 .
C229 C230 1.400(11) .
C229 C234 1.420(11) .
C230 C231 1.378(11) .
C230 H230 0.9500 .
C231 C232 1.359(11) .
C231 H231 0.9500 .
C232 C233 1.377(11) .
C232 H232 0.9500 .
C233 C234 1.370(11) .
C234 H234 0.9500 .
C235 C236 1.423(12) .
C235 H235 0.9500 .
C236 C237 1.407(12) .
C237 C238 1.373(13) .
C237 H237 0.9500 .
C238 C239 1.383(13) .
C238 H238 0.9500 .
C239 C240 1.384(13) .
C239 H239 0.9500 .
C240 H240 0.9500 .
N13 C301 1.358(12) .
N13 C305 1.357(12) .
N14 C306 1.282(11) .
N14 C307 1.398(11) .
N15 C335 1.298(11) .
N15 C333 1.454(11) .
N16 C340 1.341(12) .
N16 C336 1.366(11) .
C301 C302 1.405(13) .
C301 H301 0.9500 .
C302 C303 1.347(13) .
C302 H302 0.9500 .
C303 C304 1.361(13) .
C303 H303 0.9500 .
C304 C305 1.375(12) .
C304 H304 0.9500 .
C305 C306 1.446(12) .
C306 H306 0.9500 .
C307 C308 1.387(12) .
C307 C312 1.400(11) .
C308 C309 1.381(12) .
C308 H308 0.9500 .
C309 C310 1.360(12) .
C309 H309 0.9500 .
C310 C311 1.415(11) .
C310 H310 0.9500 .
C311 C312 1.406(11) .
C311 C313 1.485(11) .
C312 H312 0.9500 .
C313 C314 1.388(11) .
C313 C318 1.391(11) .
C314 C315 1.408(11) .
C314 H314 0.9500 .
C315 C316 1.420(11) .
C315 C325 1.432(11) .
C316 C317 1.414(11) .
C316 C319 1.431(11) .
C317 C318 1.384(11) .
C317 C327 1.443(11) .
C318 H318 0.9500 .
C319 C320 1.398(11) .
C319 C324 1.434(11) .
C320 C321 1.373(11) .
C320 C326 1.445(11) .
C321 C322 1.400(11) .
C321 H321 0.9500 .
C322 C323 1.395(11) .
C322 C329 1.459(11) .
C323 C324 1.402(11) .
C323 H323 0.9500 .
C324 C328 1.430(11) .
C325 C326 1.352(11) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C327 C328 1.344(11) .
C327 H327 0.9500 .
C328 H328 0.9500 .
C329 C330 1.378(11) .
C329 C334 1.407(11) .
C330 C331 1.377(12) .
C330 H330 0.9500 .
C331 C332 1.372(12) .
C331 H331 0.9500 .
C332 C333 1.392(12) .
C332 H332 0.9500 .
C333 C334 1.380(12) .
C334 H334 0.9500 .
C335 C336 1.416(12) .
C335 H335 0.9500 .
C336 C337 1.418(12) .
C337 C338 1.372(13) .
C337 H337 0.9500 .
C338 C339 1.364(13) .
C338 H338 0.9500 .
C339 C340 1.389(12) .
C339 H339 0.9500 .
C340 H340 0.9500 .
N17 C401 1.330(11) .
N17 C405 1.348(11) .
N18 C406 1.286(11) .
N18 C407 1.409(11) .
N19 C435 1.307(11) .
N19 C433 1.446(11) .
N20 C440 1.364(12) .
N20 C436 1.362(12) .
C401 C402 1.382(12) .
C401 H401 0.9500 .
C402 C403 1.386(13) .
C402 H402 0.9500 .
C403 C404 1.363(12) .
C403 H403 0.9500 .
C404 C405 1.384(12) .
C404 H404 0.9500 .
C405 C406 1.432(12) .
C406 H406 0.9500 .
C407 C408 1.393(12) .
C407 C412 1.406(11) .
C408 C409 1.397(12) .
C408 H408 0.9500 .
C409 C410 1.366(12) .
C409 H409 0.9500 .
C410 C411 1.399(11) .
C410 H410 0.9500 .
C411 C412 1.398(11) .
C411 C413 1.474(11) .
C412 H412 0.9500 .
C413 C414 1.376(11) .
C413 C418 1.383(11) .
C414 C415 1.400(11) .
C414 H414 0.9500 .
C415 C416 1.419(11) .
C415 C425 1.429(11) .
C416 C417 1.418(11) .
C416 C419 1.428(11) .
C417 C418 1.376(11) .
C417 C427 1.439(11) .
C418 H418 0.9500 .
C419 C420 1.413(11) .
C419 C424 1.410(11) .
C420 C421 1.386(11) .
C420 C426 1.442(11) .
C421 C422 1.396(11) .
C421 H421 0.9500 .
C422 C423 1.396(11) .
C422 C429 1.494(11) .
C423 C424 1.404(11) .
C423 H423 0.9500 .
C424 C428 1.423(11) .
C425 C426 1.323(11) .
C425 H425 0.9500 .
C426 H426 0.9500 .
C427 C428 1.340(11) .
C427 H427 0.9500 .
C428 H428 0.9500 .
C429 C430 1.390(11) .
C429 C434 1.406(11) .
C430 C431 1.381(11) .
C430 H430 0.9500 .
C431 C432 1.373(11) .
C431 H431 0.9500 .
C432 C433 1.384(12) .
C432 H432 0.9500 .
C433 C434 1.378(12) .
C434 H434 0.9500 .
C435 C436 1.431(12) .
C435 H435 0.9500 .
C436 C437 1.403(13) .
C437 C438 1.401(13) .
C437 H437 0.9500 .
C438 C439 1.392(13) .
C438 H438 0.9500 .
C439 C440 1.389(13) .
C439 H439 0.9500 .
C440 H440 0.9500 .
N21 C501 1.348(11) .
N21 C505 1.350(11) .
N22 C506 1.283(11) .
N22 C507 1.417(11) .
N23 C535 1.267(11) .
N23 C533 1.455(11) .
N24 C540 1.345(12) .
N24 C536 1.360(12) .
C501 C502 1.396(13) .
C501 H501 0.9500 .
C502 C503 1.384(13) .
C502 H502 0.9500 .
C503 C504 1.343(12) .
C503 H503 0.9500 .
C504 C505 1.389(12) .
C504 H504 0.9500 .
C505 C506 1.445(12) .
C506 H506 0.9500 .
C507 C512 1.385(11) .
C507 C508 1.411(11) .
C508 C509 1.375(12) .
C508 H508 0.9500 .
C509 C510 1.375(11) .
C509 H509 0.9500 .
C510 C511 1.400(11) .
C510 H510 0.9500 .
C511 C512 1.403(11) .
C511 C513 1.484(11) .
C512 H512 0.9500 .
C513 C514 1.389(11) .
C513 C518 1.392(11) .
C514 C515 1.410(11) .
C514 H514 0.9500 .
C515 C516 1.429(11) .
C515 C525 1.428(11) .
C516 C517 1.400(11) .
C516 C519 1.433(11) .
C517 C518 1.370(11) .
C517 C527 1.442(11) .
C518 H518 0.9500 .
C519 C520 1.417(11) .
C519 C524 1.409(11) .
C520 C521 1.372(11) .
C520 C526 1.442(11) .
C521 C522 1.397(11) .
C521 H521 0.9500 .
C522 C523 1.400(11) .
C522 C529 1.471(11) .
C523 C524 1.403(11) .
C523 H523 0.9500 .
C524 C528 1.417(11) .
C525 C526 1.357(11) .
C525 H525 0.9500 .
C526 H526 0.9500 .
C527 C528 1.347(11) .
C527 H527 0.9500 .
C528 H528 0.9500 .
C529 C530 1.402(11) .
C529 C534 1.424(12) .
C530 C531 1.363(12) .
C530 H530 0.9500 .
C531 C532 1.362(12) .
C531 H531 0.9500 .
C532 C533 1.380(12) .
C532 H532 0.9500 .
C533 C534 1.378(12) .
C534 H534 0.9500 .
C535 C536 1.429(12) .
C535 H535 0.9500 .
C536 C537 1.408(12) .
C537 C538 1.376(13) .
C537 H537 0.9500 .
C538 C539 1.377(13) .
C538 H538 0.9500 .
C539 C540 1.395(12) .
C539 H539 0.9500 .
C540 H540 0.9500 .
C600 C601 1.3900 .
C600 C605 1.3900 .
C600 H600 0.9500 .
C601 C602 1.3900 .
C601 H601 0.9500 .
C602 C603 1.3900 .
C602 H602 0.9500 .
C603 C604 1.3900 .
C603 H603 0.9500 .
C604 C605 1.3900 .
C604 H604 0.9500 .
C605 H605 0.9500 .
C606 C607 1.3900 .
C606 C611 1.3900 .
C606 H606 0.9500 .
C607 C608 1.3900 .
C607 H607 0.9500 .
C608 C609 1.3900 .
C608 H608 0.9500 .
C609 C610 1.3900 .
C609 H609 0.9500 .
C610 C611 1.3900 .
C610 H610 0.9500 .
C611 H611 0.9500 .
C612 C613 1.3900 .
C612 C617 1.3900 .
C612 H612 0.9500 .
C613 C614 1.3900 .
C613 H613 0.9500 .
C614 C615 1.3900 .
C614 H614 0.9500 .
C615 C616 1.3900 .
C615 H615 0.9500 .
C616 C617 1.3900 .
C616 H616 0.9500 .
C617 H617 0.9500 .
C618 C619 1.3900 .
C618 C623 1.3900 .
C618 H618 0.9500 .
C619 C620 1.3900 .
C619 H619 0.9500 .
C620 C621 1.3900 .
C620 H620 0.9500 .
C621 C622 1.3900 .
C621 H621 0.9500 .
C622 C623 1.3900 .
C622 H622 0.9500 .
C623 H623 0.9500 .
S1 O2 1.416(9) .
S1 O1 1.447(9) .
S1 N200 1.632(10) .
S1 C1A 1.828(9) .
S2 O4 1.400(9) .
S2 O3 1.444(10) .
S2 N200 1.596(10) .
S2 C2A 1.827(9) .
F1A C1A 1.352(15) .
F2A C1A 1.347(16) .
F3A C1A 1.311(16) .
F4A C2A 1.350(15) .
F5A C2A 1.326(15) .
F6A C2A 1.292(15) .
S3 O5 1.412(9) .
S3 O6 1.448(9) .
S3 N201 1.599(10) .
S3 C3A 1.836(9) .
S4 O7 1.432(10) .
S4 O8 1.462(10) .
S4 N201 1.592(10) .
S4 C4A 1.829(10) .
F1B C3A 1.265(14) .
F2B C3A 1.312(14) .
F3B C3A 1.335(14) .
F4B C4A 1.316(15) .
F5B C4A 1.327(16) .
F6B C4A 1.310(16) .
S5 O9 1.435(11) .
S5 O10 1.449(11) .
S5 N102 1.619(11) .
S5 C5A 1.836(10) .
S6 O11 1.433(11) .
S6 O12 1.444(11) .
S6 N102 1.620(11) .
S6 C6A 1.834(10) .
F1C C5A 1.321(16) .
F2C C5A 1.306(17) .
F3C C5A 1.316(17) .
F4C C6A 1.333(17) .
F5C C6A 1.327(17) .
F6C C6A 1.348(17) .
S5' O9' 1.427(13) .
S5' O10' 1.428(13) .
S5' N202 1.645(13) .
S5' C5A' 1.836(10) .
S6' O11' 1.425(13) .
S6' O12' 1.429(13) .
S6' N202 1.636(13) .
S6' C6A' 1.830(10) .
F1C' C5A' 1.321(19) .
F4C' C6A' 1.323(19) .
F6C' C6A' 1.317(19) .
F5C' C6A' 1.327(19) .
C5A' F3C' 1.347(19) .
C5A' F2C' 1.353(19) .
S7 O14 1.420(12) .
S7 O13 1.429(12) .
S7 N103 1.639(12) .
S7 C7A 1.834(10) .
S8 O15 1.427(12) .
S8 O16 1.438(12) .
S8 N103 1.636(12) .
S8 C8A 1.839(10) .
F1D C7A 1.285(18) .
F2D C7A 1.349(18) .
F3D C7A 1.312(18) .
F5D C8A 1.322(18) .
F4D C8A 1.344(18) .
F6D C8A 1.335(18) .
S7' O13' 1.413(13) .
S7' O14' 1.438(13) .
S7' N3' 1.632(13) .
S7' C7' 1.829(10) .
S8' O15' 1.427(13) .
S8' O16' 1.432(13) .
S8' N3' 1.632(13) .
S8' C8' 1.836(10) .
C7' F3D' 1.306(19) .
C7' F1D' 1.329(19) .
C7' F2D' 1.36(2) .
C8' F6D' 1.299(19) .
C8' F5D' 1.320(19) .
C8' F4D' 1.329(19) .
S7A C7A' 1.81(2) .
C7A' F3' 1.27(2) .
C7A' F2' 1.30(2) .
C7A' F1' 1.37(3) .
S9 O17 1.409(9) .
S9 O18 1.414(11) .
S9 N104 1.46(2) 3_765
S9 O18' 1.61(3) .
S9 N104 1.681(12) .
S9 C9A 1.810(9) .
O18 N104 1.36(3) 3_765
N104 O18 1.36(3) 3_765
N104 S9 1.46(2) 3_765
N104 N104 1.52(4) 3_765
C9A F1E' 1.08(3) .
C9A F3E 1.278(16) .
C9A F2E 1.300(15) .
C9A F1E 1.348(17) .
C9A F3E' 1.44(3) .
F2E F3E' 1.56(3) .
S11 O21 1.432(12) .
S11 O22 1.457(11) .
S11 N105 1.576(11) .
S11 C11A 1.842(10) .
S12 O24 1.24(2) .
S12 O23 1.407(11) .
S12 N105 1.619(11) .
S12 C12A 1.836(10) .
C11A F3F 1.292(17) .
C11A F2F 1.302(17) .
C11A F1F 1.322(18) .
C12A F6F 1.298(17) .
C12A F4F 1.317(17) .
C12A F5F 1.342(18) .
S12' O23' 1.438(12) .
S12' O24' 1.457(12) .
S12' N205 1.619(12) .
S12' C12' 1.834(10) .
S11' O22' 1.422(12) .
S11' O21' 1.440(12) .
S11' N205 1.634(12) .
S11' C11' 1.833(10) .
F3F' C11' 1.310(18) .
C11' F2F' 1.323(18) .
C11' F1F' 1.334(19) .
C12' F4F' 1.308(18) .
C12' F6F' 1.324(19) .
C12' F5F' 1.337(18) .
N1S C1S 1.12(2) .
C1S C2S 1.49(3) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
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 0.500 -0.005 0.000 2984 1013 ' '
2 0.000 -0.053 0.500 2984 1015 ' '
3 0.408 0.164 0.537 6 2 ' '
4 0.681 0.190 0.324 13 3 ' '
5 0.181 0.310 0.824 13 2 ' '
6 0.908 0.336 0.037 6 1 ' '
7 0.092 0.664 0.963 7 1 ' '
8 0.819 0.690 0.176 13 3 ' '
9 0.319 0.810 0.676 13 2 ' '
10 0.592 0.836 0.463 7 1 ' '
