#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321580.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_4321580
loop_
_publ_author_name
'Zhaohui Li'
'Zhi-Heng Loh'
'K. F. Mok'
'T. S. Andy Hor'
_publ_section_title
;
 Structural, Dynamic, and Theoretical Studies of
 [AunPt2(PPh3)4(μ-S)2-n(μ3-S)nL][PF6] [n = 1, L = PPh3; n = 2, L =
 Ph2PCH2PPh2, (C5H4PPh2)2Fe]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5299
_journal_page_last               5305
_journal_paper_doi               10.1021/ic991416k
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C106.5 H89 Au2 Cl F12 Fe P8 Pt2 S2'
_chemical_formula_weight         2784.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.786(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8668(2)
_cell_length_b                   51.7754(4)
_cell_length_c                   15.9660(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10489.3(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       'ω 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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57058
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Crystal fragment in capillary'
_exptl_crystal_F_000             5380
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         21345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0297P)²+85.8142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                16925
_reflns_number_total             21345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic991416k_4.cif
_cod_data_source_block           complex4
_cod_original_formula_sum        'C106.50 H89 Au2 Cl F12 Fe P8 Pt2 S2'
_cod_database_code               4321580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.09868(3) 0.140704(7) 0.22847(2) 0.03433(9) Uani 1 1 d . . .
Pt2 Pt 0.21432(3) 0.090832(7) 0.16811(2) 0.03465(9) Uani 1 1 d . . .
Au3 Au -0.03961(3) 0.124153(8) -0.01728(3) 0.04590(11) Uani 1 1 d . . .
Au4 Au 0.23337(4) 0.152192(8) 0.06926(3) 0.04818(11) Uani 1 1 d . . .
Fe5 Fe 0.01515(15) 0.17280(3) -0.22929(12) 0.0603(5) Uani 1 1 d . . .
S1 S 0.03925(19) 0.10601(5) 0.12544(17) 0.0384(5) Uani 1 1 d . . .
S2 S 0.25679(19) 0.13436(5) 0.20782(17) 0.0379(5) Uani 1 1 d . . .
P1 P 0.1946(2) 0.17125(5) 0.33377(17) 0.0381(6) Uani 1 1 d . . .
P2 P -0.0548(2) 0.14296(5) 0.24893(19) 0.0427(6) Uani 1 1 d . . .
P3 P 0.1411(2) 0.05074(5) 0.12046(19) 0.0426(6) Uani 1 1 d . . .
P4 P 0.3887(2) 0.07910(5) 0.23082(18) 0.0418(6) Uani 1 1 d . . .
P5 P -0.1471(2) 0.13800(6) -0.15891(19) 0.0493(7) Uani 1 1 d . . .
P6 P 0.2544(3) 0.17379(6) -0.0457(2) 0.0573(8) Uani 1 1 d . . .
P7 P -0.2913(4) 0.21565(9) -0.4937(3) 0.0789(11) Uani 1 1 d . . .
P8 P 0.7096(4) -0.03865(12) 0.3047(4) 0.1046(15) Uani 1 1 d . . .
C1 C 0.3047(8) 0.1571(2) 0.4297(7) 0.044(2) Uani 1 1 d . . .
C2 C 0.3706(10) 0.1735(2) 0.4984(8) 0.062(3) Uani 1 1 d . . .
H2A H 0.3610 0.1913 0.4927 0.075 Uiso 1 1 calc R . .
C3 C 0.4508(11) 0.1630(3) 0.5756(9) 0.077(4) Uani 1 1 d . . .
H3A H 0.4959 0.1739 0.6207 0.093 Uiso 1 1 calc R . .
C4 C 0.4635(10) 0.1371(3) 0.5853(9) 0.068(4) Uani 1 1 d . . .
H4A H 0.5174 0.1304 0.6372 0.082 Uiso 1 1 calc R . .
C5 C 0.3982(11) 0.1205(3) 0.5201(8) 0.065(3) Uani 1 1 d . . .
H5A H 0.4055 0.1028 0.5290 0.078 Uiso 1 1 calc R . .
C6 C 0.3209(9) 0.1306(2) 0.4403(7) 0.049(3) Uani 1 1 d . . .
H6A H 0.2798 0.1195 0.3939 0.059 Uiso 1 1 calc R . .
C7 C 0.2487(9) 0.1944(2) 0.2777(7) 0.048(3) Uani 1 1 d . . .
C8 C 0.3545(12) 0.2010(3) 0.3119(10) 0.086(5) Uani 1 1 d . . .
H8A H 0.4031 0.1931 0.3642 0.104 Uiso 1 1 calc R . .
C9 C 0.3863(17) 0.2199(4) 0.2656(14) 0.126(8) Uani 1 1 d . . .
H9A H 0.4570 0.2246 0.2876 0.151 Uiso 1 1 calc R . .
C10 C 0.3165(19) 0.2313(4) 0.1901(14) 0.113(7) Uani 1 1 d . . .
H10A H 0.3392 0.2443 0.1623 0.135 Uiso 1 1 calc R . .
C11 C 0.2141(17) 0.2243(3) 0.1536(12) 0.102(6) Uani 1 1 d . . .
H11A H 0.1667 0.2321 0.1005 0.122 Uiso 1 1 calc R . .
C12 C 0.1808(10) 0.2051(3) 0.1972(9) 0.067(4) Uani 1 1 d . . .
H12A H 0.1112 0.1996 0.1711 0.080 Uiso 1 1 calc R . .
C13 C 0.1381(8) 0.1915(2) 0.3962(7) 0.044(2) Uani 1 1 d . . .
C14 C 0.1150(10) 0.2173(2) 0.3776(8) 0.058(3) Uani 1 1 d . . .
H14A H 0.1266 0.2251 0.3300 0.069 Uiso 1 1 calc R . .
C15 C 0.0743(12) 0.2320(2) 0.4295(10) 0.076(4) Uani 1 1 d . . .
H15A H 0.0557 0.2492 0.4146 0.091 Uiso 1 1 calc R . .
C16 C 0.0622(12) 0.2210(3) 0.5015(11) 0.081(4) Uani 1 1 d . . .
H16A H 0.0353 0.2308 0.5359 0.097 Uiso 1 1 calc R . .
C17 C 0.0888(11) 0.1960(3) 0.5243(10) 0.075(4) Uani 1 1 d . . .
H17A H 0.0823 0.1889 0.5754 0.090 Uiso 1 1 calc R . .
C18 C 0.1255(10) 0.1808(2) 0.4719(8) 0.060(3) Uani 1 1 d . . .
H18A H 0.1418 0.1635 0.4869 0.071 Uiso 1 1 calc R . .
C19 C -0.0451(10) 0.1267(2) 0.3548(8) 0.053(3) Uani 1 1 d . . .
C20 C -0.1334(12) 0.1243(3) 0.3737(10) 0.071(4) Uani 1 1 d . . .
H20A H -0.1965 0.1319 0.3350 0.086 Uiso 1 1 calc R . .
C21 C -0.1281(16) 0.1108(4) 0.4503(13) 0.109(6) Uani 1 1 d . . .
H21A H -0.1876 0.1090 0.4631 0.130 Uiso 1 1 calc R . .
C22 C -0.0351(17) 0.1002(3) 0.5062(11) 0.093(5) Uani 1 1 d . . .
H22A H -0.0308 0.0914 0.5584 0.111 Uiso 1 1 calc R . .
C23 C 0.0554(14) 0.1022(3) 0.4874(10) 0.086(5) Uani 1 1 d . . .
H23A H 0.1187 0.0948 0.5265 0.103 Uiso 1 1 calc R . .
C24 C 0.0488(11) 0.1152(2) 0.4102(8) 0.063(3) Uani 1 1 d . . .
H24A H 0.1071 0.1163 0.3954 0.076 Uiso 1 1 calc R . .
C25 C -0.1736(9) 0.1279(3) 0.1622(8) 0.059(3) Uani 1 1 d . . .
C26 C -0.1804(12) 0.1014(3) 0.1616(11) 0.088(5) Uani 1 1 d . . .
H26A H -0.1248 0.0916 0.2015 0.105 Uiso 1 1 calc R . .
C27 C -0.2734(15) 0.0893(4) 0.0992(13) 0.102(6) Uani 1 1 d . . .
H27A H -0.2807 0.0715 0.1015 0.122 Uiso 1 1 calc R . .
C28 C -0.3515(13) 0.1033(4) 0.0365(11) 0.089(5) Uani 1 1 d . . .
H28A H -0.4110 0.0951 -0.0058 0.106 Uiso 1 1 calc R . .
C29 C -0.3427(11) 0.1293(4) 0.0357(10) 0.091(5) Uani 1 1 d . . .
H29A H -0.3968 0.1391 -0.0066 0.109 Uiso 1 1 calc R . .
C30 C -0.2530(10) 0.1416(3) 0.0979(9) 0.075(4) Uani 1 1 d . . .
H30A H -0.2471 0.1594 0.0955 0.090 Uiso 1 1 calc R . .
C31 C -0.0999(8) 0.1760(2) 0.2468(7) 0.051(3) Uani 1 1 d . . .
C32 C -0.0936(10) 0.1923(2) 0.1821(8) 0.060(3) Uani 1 1 d . . .
H32A H -0.0648 0.1861 0.1425 0.072 Uiso 1 1 calc R . .
C33 C -0.1287(11) 0.2177(3) 0.1729(10) 0.072(4) Uani 1 1 d . . .
H33A H -0.1218 0.2283 0.1288 0.086 Uiso 1 1 calc R . .
C34 C -0.1734(11) 0.2268(3) 0.2293(11) 0.080(5) Uani 1 1 d . . .
H34A H -0.2006 0.2434 0.2214 0.096 Uiso 1 1 calc R . .
C35 C -0.1784(11) 0.2114(3) 0.2979(12) 0.083(5) Uani 1 1 d . . .
H35A H -0.2065 0.2179 0.3375 0.099 Uiso 1 1 calc R . .
C36 C -0.1414(9) 0.1861(3) 0.3078(9) 0.061(3) Uani 1 1 d . . .
H36A H -0.1441 0.1757 0.3546 0.073 Uiso 1 1 calc R . .
C37 C 0.0607(9) 0.0391(2) 0.1783(8) 0.053(3) Uani 1 1 d . . .
C38 C 0.0538(10) 0.0529(2) 0.2507(9) 0.061(3) Uani 1 1 d . . .
H38A H 0.0891 0.0685 0.2684 0.074 Uiso 1 1 calc R . .
C39 C -0.0045(13) 0.0437(3) 0.2959(11) 0.085(5) Uani 1 1 d . . .
H39A H -0.0086 0.0529 0.3443 0.102 Uiso 1 1 calc R . .
C40 C -0.0572(14) 0.0204(3) 0.2687(13) 0.101(6) Uani 1 1 d . . .
H40A H -0.0969 0.0142 0.2993 0.121 Uiso 1 1 calc R . .
C41 C -0.0523(14) 0.0064(3) 0.1978(12) 0.090(5) Uani 1 1 d . . .
H41A H -0.0898 -0.0090 0.1795 0.108 Uiso 1 1 calc R . .
C42 C 0.0092(11) 0.0153(2) 0.1535(9) 0.065(3) Uani 1 1 d . . .
H42A H 0.0161 0.0055 0.1074 0.078 Uiso 1 1 calc R . .
C43 C 0.2221(9) 0.02264(19) 0.1254(8) 0.047(3) Uani 1 1 d . . .
C44 C 0.2760(10) 0.0108(2) 0.2085(9) 0.067(4) Uani 1 1 d . . .
H44A H 0.2671 0.0168 0.2598 0.080 Uiso 1 1 calc R . .
C45 C 0.3428(12) -0.0097(2) 0.2175(11) 0.079(4) Uani 1 1 d . . .
H45A H 0.3795 -0.0173 0.2745 0.094 Uiso 1 1 calc R . .
C46 C 0.3546(12) -0.0190(3) 0.1420(13) 0.086(5) Uani 1 1 d . . .
H46A H 0.4009 -0.0325 0.1484 0.104 Uiso 1 1 calc R . .
C47 C 0.2996(11) -0.0086(2) 0.0574(11) 0.074(4) Uani 1 1 d . . .
H47A H 0.3061 -0.0154 0.0061 0.089 Uiso 1 1 calc R . .
C48 C 0.2334(10) 0.0125(2) 0.0492(9) 0.058(3) Uani 1 1 d . . .
H48A H 0.1964 0.0198 -0.0080 0.070 Uiso 1 1 calc R . .
C49 C 0.0544(8) 0.0546(2) -0.0013(7) 0.047(3) Uani 1 1 d . . .
C50 C 0.0981(10) 0.0631(2) -0.0602(8) 0.060(3) Uani 1 1 d . . .
H50A H 0.1695 0.0672 -0.0366 0.073 Uiso 1 1 calc R . .
C51 C 0.0397(12) 0.0656(3) -0.1525(9) 0.071(4) Uani 1 1 d . . .
H51A H 0.0721 0.0704 -0.1911 0.085 Uiso 1 1 calc R . .
C52 C -0.0657(13) 0.0612(3) -0.1871(10) 0.082(5) Uani 1 1 d . . .
H52A H -0.1058 0.0626 -0.2497 0.099 Uiso 1 1 calc R . .
C53 C -0.1126(11) 0.0545(3) -0.1295(10) 0.074(4) Uani 1 1 d . . .
H53A H -0.1855 0.0527 -0.1533 0.089 Uiso 1 1 calc R . .
C54 C -0.0543(10) 0.0502(2) -0.0355(9) 0.065(3) Uani 1 1 d . . .
H54A H -0.0865 0.0447 0.0023 0.078 Uiso 1 1 calc R . .
C55 C 0.4221(11) 0.0611(2) 0.3372(8) 0.058(3) Uani 1 1 d . . .
C56 C 0.3461(11) 0.0582(2) 0.3717(8) 0.063(3) Uani 1 1 d . . .
H56A H 0.2795 0.0652 0.3400 0.075 Uiso 1 1 calc R . .
C57 C 0.3669(16) 0.0450(3) 0.4521(10) 0.094(5) Uani 1 1 d . . .
H57A H 0.3148 0.0433 0.4744 0.113 Uiso 1 1 calc R . .
C58 C 0.462(2) 0.0347(3) 0.4978(11) 0.107(7) Uani 1 1 d . . .
H58A H 0.4751 0.0253 0.5510 0.129 Uiso 1 1 calc R . .
C59 C 0.5392(17) 0.0378(4) 0.4677(11) 0.107(7) Uani 1 1 d . . .
H59A H 0.6052 0.0306 0.5008 0.128 Uiso 1 1 calc R . .
C60 C 0.5220(12) 0.0514(3) 0.3888(9) 0.081(4) Uani 1 1 d . . .
H60A H 0.5767 0.0541 0.3703 0.097 Uiso 1 1 calc R . .
C61 C 0.4275(8) 0.0609(2) 0.1512(8) 0.049(3) Uani 1 1 d . . .
C62 C 0.4973(10) 0.0402(2) 0.1760(9) 0.067(4) Uani 1 1 d . . .
H62A H 0.5257 0.0341 0.2358 0.080 Uiso 1 1 calc R . .
C63 C 0.5241(11) 0.0288(3) 0.1079(12) 0.080(4) Uani 1 1 d . . .
H63A H 0.5702 0.0148 0.1229 0.096 Uiso 1 1 calc R . .
C64 C 0.4829(12) 0.0381(3) 0.0199(11) 0.078(4) Uani 1 1 d . . .
H64A H 0.5011 0.0302 -0.0241 0.093 Uiso 1 1 calc R . .
C65 C 0.4167(11) 0.0583(3) -0.0037(9) 0.072(4) Uani 1 1 d . . .
H65A H 0.3896 0.0645 -0.0635 0.087 Uiso 1 1 calc R . .
C66 C 0.3895(9) 0.0698(2) 0.0618(8) 0.055(3) Uani 1 1 d . . .
H66A H 0.3444 0.0840 0.0454 0.066 Uiso 1 1 calc R . .
C67 C 0.4814(7) 0.1065(2) 0.2660(7) 0.048(3) Uani 1 1 d . . .
C68 C 0.5184(10) 0.1179(2) 0.2061(9) 0.062(3) Uani 1 1 d . . .
H68A H 0.5026 0.1109 0.1484 0.075 Uiso 1 1 calc R . .
C69 C 0.5801(10) 0.1401(3) 0.2350(11) 0.078(4) Uani 1 1 d . . .
H69A H 0.6053 0.1480 0.1954 0.093 Uiso 1 1 calc R . .
C70 C 0.6046(10) 0.1507(3) 0.3193(12) 0.081(5) Uani 1 1 d . . .
H70A H 0.6454 0.1656 0.3366 0.097 Uiso 1 1 calc R . .
C71 C 0.5681(11) 0.1391(3) 0.3786(11) 0.083(5) Uani 1 1 d . . .
H71A H 0.5833 0.1463 0.4360 0.100 Uiso 1 1 calc R . .
C72 C 0.5085(9) 0.1168(3) 0.3520(9) 0.065(3) Uani 1 1 d . . .
H72A H 0.4864 0.1086 0.3930 0.079 Uiso 1 1 calc R . .
C73 C -0.2183(10) 0.1673(2) -0.1567(7) 0.059(3) Uani 1 1 d . . .
C74 C -0.2933(12) 0.1777(2) -0.2376(9) 0.080(5) Uani 1 1 d . . .
H74A H -0.3088 0.1695 -0.2933 0.096 Uiso 1 1 calc R . .
C75 C -0.3445(13) 0.2005(3) -0.2344(11) 0.098(6) Uani 1 1 d . . .
H75A H -0.3966 0.2070 -0.2877 0.117 Uiso 1 1 calc R . .
C76 C -0.3195(16) 0.2133(3) -0.1544(13) 0.119(7) Uani 1 1 d . . .
H76A H -0.3539 0.2286 -0.1531 0.142 Uiso 1 1 calc R . .
C77 C -0.2444(16) 0.2038(4) -0.0763(11) 0.126(8) Uani 1 1 d . . .
H77A H -0.2273 0.2128 -0.0218 0.151 Uiso 1 1 calc R . .
C78 C -0.1925(14) 0.1809(3) -0.0765(10) 0.090(5) Uani 1 1 d . . .
H78A H -0.1403 0.1747 -0.0225 0.108 Uiso 1 1 calc R . .
C79 C -0.2502(9) 0.1149(2) -0.2189(7) 0.050(3) Uani 1 1 d . . .
C80 C -0.3144(10) 0.1066(2) -0.1752(10) 0.065(3) Uani 1 1 d . . .
H80A H -0.3034 0.1132 -0.1179 0.078 Uiso 1 1 calc R . .
C81 C -0.3943(11) 0.0887(3) -0.2165(11) 0.077(4) Uani 1 1 d . . .
H81A H -0.4382 0.0837 -0.1881 0.092 Uiso 1 1 calc R . .
C82 C -0.4076(11) 0.0784(3) -0.3005(11) 0.076(4) Uani 1 1 d . . .
H82A H -0.4592 0.0660 -0.3277 0.092 Uiso 1 1 calc R . .
C83 C -0.3458(12) 0.0863(2) -0.3435(10) 0.076(4) Uani 1 1 d . . .
H83A H -0.3577 0.0797 -0.4010 0.091 Uiso 1 1 calc R . .
C84 C -0.2656(10) 0.1039(2) -0.3030(8) 0.061(3) Uani 1 1 d . . .
H84A H -0.2217 0.1085 -0.3319 0.074 Uiso 1 1 calc R . .
C85 C -0.0837(9) 0.1432(2) -0.2350(7) 0.051(3) Uani 1 1 d . . .
C86 C 0.0192(9) 0.1331(2) -0.2177(9) 0.058(3) Uani 1 1 d . . .
H86A H 0.0642 0.1229 -0.1644 0.069 Uiso 1 1 calc R . .
C87 C 0.0427(15) 0.1404(3) -0.2924(12) 0.088(5) Uani 1 1 d . . .
H87A H 0.1088 0.1366 -0.2985 0.106 Uiso 1 1 calc R . .
C88 C -0.0419(15) 0.1548(3) -0.3558(10) 0.091(5) Uani 1 1 d . . .
H88A H -0.0450 0.1624 -0.4131 0.109 Uiso 1 1 calc R . .
C89 C -0.1214(12) 0.1564(3) -0.3217(8) 0.069(4) Uani 1 1 d . . .
H89A H -0.1896 0.1651 -0.3515 0.082 Uiso 1 1 calc R . .
C90 C -0.0256(12) 0.2072(2) -0.1915(10) 0.075(4) Uani 1 1 d . . .
H90A H -0.0971 0.2126 -0.2010 0.090 Uiso 1 1 calc R . .
C91 C 0.0234(13) 0.2115(3) -0.2522(11) 0.084(5) Uani 1 1 d . . .
H91A H -0.0088 0.2201 -0.3117 0.101 Uiso 1 1 calc R . .
C92 C 0.1256(12) 0.2005(3) -0.2144(9) 0.072(4) Uani 1 1 d . . .
H92A H 0.1773 0.2004 -0.2419 0.087 Uiso 1 1 calc R . .
C93 C 0.1399(10) 0.1899(2) -0.1263(8) 0.056(3) Uani 1 1 d . . .
C94 C 0.0468(10) 0.1941(2) -0.1138(9) 0.060(3) Uani 1 1 d . . .
H94A H 0.0338 0.1887 -0.0605 0.072 Uiso 1 1 calc R . .
C95 C 0.3546(11) 0.1979(3) 0.0036(10) 0.076(4) Uani 1 1 d . . .
C96 C 0.3478(14) 0.2232(3) -0.0323(11) 0.094(5) Uani 1 1 d . . .
H96A H 0.2880 0.2281 -0.0831 0.113 Uiso 1 1 calc R . .
C97 C 0.4288(18) 0.2408(4) 0.0073(15) 0.127(8) Uani 1 1 d . . .
H97A H 0.4236 0.2573 -0.0169 0.152 Uiso 1 1 calc R . .
C98 C 0.5160(19) 0.2337(6) 0.0815(19) 0.167(12) Uani 1 1 d . . .
H98A H 0.5706 0.2455 0.1076 0.200 Uiso 1 1 calc R . .
C99 C 0.5250(16) 0.2088(6) 0.1194(18) 0.162(11) Uani 1 1 d . . .
H99A H 0.5848 0.2041 0.1702 0.194 Uiso 1 1 calc R . .
C100 C 0.4440(13) 0.1919(4) 0.0799(13) 0.114(7) Uani 1 1 d . . .
H10B H 0.4493 0.1755 0.1055 0.137 Uiso 1 1 calc R . .
C101 C 0.3045(13) 0.1538(3) -0.1130(10) 0.081(4) Uani 1 1 d . . .
C102 C 0.2878(15) 0.1277(3) -0.1206(12) 0.098(5) Uani 1 1 d . . .
H10C H 0.2552 0.1199 -0.0865 0.118 Uiso 1 1 calc R . .
C103 C 0.318(2) 0.1123(5) -0.1786(16) 0.141(9) Uani 1 1 d . . .
H10D H 0.3062 0.0946 -0.1847 0.169 Uiso 1 1 calc R . .
C104 C 0.368(3) 0.1255(7) -0.226(2) 0.195(16) Uani 1 1 d . . .
H10E H 0.3901 0.1158 -0.2636 0.234 Uiso 1 1 calc R . .
C105 C 0.387(3) 0.1514(7) -0.221(2) 0.220(18) Uani 1 1 d . . .
H10F H 0.4178 0.1593 -0.2565 0.264 Uiso 1 1 calc R . .
C106 C 0.3584(19) 0.1653(4) -0.1616(15) 0.139(9) Uani 1 1 d . . .
H10G H 0.3750 0.1828 -0.1532 0.166 Uiso 1 1 calc R . .
F71 F -0.2391(9) 0.2157(2) -0.3860(8) 0.131(4) Uiso 1 1 d . . .
F72 F -0.3439(8) 0.2158(2) -0.6018(7) 0.118(3) Uiso 1 1 d . . .
F73 F -0.3251(10) 0.2447(3) -0.4905(9) 0.147(4) Uiso 1 1 d . . .
F74 F -0.1907(12) 0.2290(3) -0.4941(10) 0.173(5) Uiso 1 1 d . . .
F75 F -0.4013(13) 0.2088(3) -0.4960(11) 0.186(6) Uiso 1 1 d . . .
F76 F -0.2535(13) 0.1891(3) -0.4975(11) 0.192(6) Uiso 1 1 d . . .
F81 F 0.6141(11) -0.0497(3) 0.2206(10) 0.161(5) Uiso 1 1 d . . .
F82 F 0.6991(16) -0.0631(4) 0.3586(13) 0.230(8) Uiso 1 1 d . . .
F83 F 0.7820(16) -0.0555(4) 0.2755(14) 0.233(8) Uiso 1 1 d . . .
F84 F 0.6298(14) -0.0244(3) 0.3354(12) 0.199(6) Uiso 1 1 d . . .
F85 F 0.7176(18) -0.0157(5) 0.2514(16) 0.261(9) Uiso 1 1 d . . .
F86 F 0.7999(19) -0.0291(5) 0.3865(16) 0.267(10) Uiso 1 1 d . . .
C107 C 0.160(4) -0.0429(10) 0.437(3) 0.146(17) Uiso 0.50 1 d P . .
H10H H 0.2091 -0.0560 0.4343 0.175 Uiso 0.50 1 calc PR . .
H10I H 0.0892 -0.0492 0.4037 0.175 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.176(2) -0.0183(6) 0.3943(18) 0.291(12) Uiso 0.50 1 d P . .
Cl2 Cl 0.183(3) -0.0368(8) 0.555(3) 0.403(19) Uiso 0.50 1 d P . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 99.09(10) . . ?
P2 Pt1 S1 93.18(9) . . ?
P1 Pt1 S1 166.77(9) . . ?
P2 Pt1 S2 174.97(9) . . ?
P1 Pt1 S2 84.38(9) . . ?
S1 Pt1 S2 83.08(8) . . ?
P4 Pt2 P3 98.76(10) . . ?
P4 Pt2 S2 91.77(9) . . ?
P3 Pt2 S2 169.43(9) . . ?
P4 Pt2 S1 171.13(9) . . ?
P3 Pt2 S1 86.56(9) . . ?
S2 Pt2 S1 82.88(8) . . ?
P5 Au3 S1 168.41(10) . . ?
P6 Au4 S2 164.64(11) . . ?
C85 Fe5 C90 114.2(6) . . ?
C85 Fe5 C94 110.1(5) . . ?
C90 Fe5 C94 40.7(5) . . ?
C85 Fe5 C92 174.5(5) . . ?
C90 Fe5 C92 68.6(6) . . ?
C94 Fe5 C92 68.7(5) . . ?
C85 Fe5 C93 134.3(5) . . ?
C90 Fe5 C93 68.2(5) . . ?
C94 Fe5 C93 40.1(5) . . ?
C92 Fe5 C93 41.4(5) . . ?
C85 Fe5 C91 144.5(6) . . ?
C90 Fe5 C91 40.3(6) . . ?
C94 Fe5 C91 68.0(6) . . ?
C92 Fe5 C91 40.6(6) . . ?
C93 Fe5 C91 68.2(5) . . ?
C85 Fe5 C89 41.3(4) . . ?
C90 Fe5 C89 106.7(6) . . ?
C94 Fe5 C89 132.2(6) . . ?
C92 Fe5 C89 143.5(5) . . ?
C93 Fe5 C89 172.2(6) . . ?
C91 Fe5 C89 112.1(6) . . ?
C85 Fe5 C86 41.1(5) . . ?
C90 Fe5 C86 148.0(6) . . ?
C94 Fe5 C86 118.0(5) . . ?
C92 Fe5 C86 134.2(6) . . ?
C93 Fe5 C86 112.1(5) . . ?
C91 Fe5 C86 171.7(7) . . ?
C89 Fe5 C86 68.8(5) . . ?
C85 Fe5 C88 68.4(5) . . ?
C90 Fe5 C88 129.8(7) . . ?
C94 Fe5 C88 169.8(7) . . ?
C92 Fe5 C88 113.7(6) . . ?
C93 Fe5 C88 147.7(6) . . ?
C91 Fe5 C88 107.0(7) . . ?
C89 Fe5 C88 40.1(6) . . ?
C86 Fe5 C88 68.0(6) . . ?
C85 Fe5 C87 67.8(6) . . ?
C90 Fe5 C87 169.3(7) . . ?
C94 Fe5 C87 149.7(6) . . ?
C92 Fe5 C87 110.4(7) . . ?
C93 Fe5 C87 118.7(6) . . ?
C91 Fe5 C87 132.1(7) . . ?
C89 Fe5 C87 67.3(7) . . ?
C86 Fe5 C87 39.9(5) . . ?
C88 Fe5 C87 40.0(6) . . ?
Au3 S1 Pt1 105.94(10) . . ?
Au3 S1 Pt2 116.30(11) . . ?
Pt1 S1 Pt2 91.31(8) . . ?
Au4 S2 Pt2 101.70(9) . . ?
Au4 S2 Pt1 107.42(10) . . ?
Pt2 S2 Pt1 91.44(9) . . ?
C1 P1 C7 107.8(5) . . ?
C1 P1 C13 99.8(5) . . ?
C7 P1 C13 104.0(5) . . ?
C1 P1 Pt1 112.2(3) . . ?
C7 P1 Pt1 108.9(4) . . ?
C13 P1 Pt1 123.0(3) . . ?
C31 P2 C25 100.8(6) . . ?
C31 P2 C19 110.2(5) . . ?
C25 P2 C19 102.0(6) . . ?
C31 P2 Pt1 112.3(4) . . ?
C25 P2 Pt1 118.2(4) . . ?
C19 P2 Pt1 112.3(4) . . ?
C37 P3 C43 101.9(5) . . ?
C37 P3 C49 107.5(5) . . ?
C43 P3 C49 105.2(5) . . ?
C37 P3 Pt2 114.3(4) . . ?
C43 P3 Pt2 121.6(4) . . ?
C49 P3 Pt2 105.3(3) . . ?
C55 P4 C61 110.3(5) . . ?
C55 P4 C67 103.0(5) . . ?
C61 P4 C67 104.1(5) . . ?
C55 P4 Pt2 111.6(5) . . ?
C61 P4 Pt2 112.8(4) . . ?
C67 P4 Pt2 114.3(3) . . ?
C85 P5 C79 103.9(5) . . ?
C85 P5 C73 107.9(6) . . ?
C79 P5 C73 103.9(5) . . ?
C85 P5 Au3 114.9(4) . . ?
C79 P5 Au3 112.3(4) . . ?
C73 P5 Au3 112.9(4) . . ?
C93 P6 C95 107.1(6) . . ?
C93 P6 C101 106.2(6) . . ?
C95 P6 C101 104.0(8) . . ?
C93 P6 Au4 116.4(4) . . ?
C95 P6 Au4 108.5(5) . . ?
C101 P6 Au4 113.7(5) . . ?
F76 P7 F75 98.5(9) . . ?
F76 P7 F74 94.5(9) . . ?
F75 P7 F74 166.9(9) . . ?
F76 P7 F71 91.8(8) . . ?
F75 P7 F71 92.4(8) . . ?
F74 P7 F71 89.2(7) . . ?
F76 P7 F72 88.5(8) . . ?
F75 P7 F72 87.7(7) . . ?
F74 P7 F72 90.7(7) . . ?
F71 P7 F72 179.7(7) . . ?
F76 P7 F73 176.2(9) . . ?
F75 P7 F73 85.3(8) . . ?
F74 P7 F73 81.7(7) . . ?
F71 P7 F73 88.7(7) . . ?
F72 P7 F73 91.0(6) . . ?
F86 P8 F85 90.3(13) . . ?
F86 P8 F83 92.0(12) . . ?
F85 P8 F83 94.2(12) . . ?
F86 P8 F84 91.0(11) . . ?
F85 P8 F84 91.6(11) . . ?
F83 P8 F84 173.4(11) . . ?
F86 P8 F81 177.7(12) . . ?
F85 P8 F81 92.0(10) . . ?
F83 P8 F81 87.8(9) . . ?
F84 P8 F81 88.9(9) . . ?
F86 P8 F82 91.1(12) . . ?
F85 P8 F82 178.6(13) . . ?
F83 P8 F82 85.6(11) . . ?
F84 P8 F82 88.5(10) . . ?
F81 P8 F82 86.6(9) . . ?
C6 C1 C2 118.8(10) . . ?
C6 C1 P1 122.6(8) . . ?
C2 C1 P1 118.4(8) . . ?
C3 C2 C1 119.7(12) . . ?
C4 C3 C2 120.4(12) . . ?
C3 C4 C5 121.2(12) . . ?
C4 C5 C6 119.4(12) . . ?
C1 C6 C5 120.5(11) . . ?
C12 C7 C8 119.1(12) . . ?
C12 C7 P1 117.6(9) . . ?
C8 C7 P1 123.2(10) . . ?
C7 C8 C9 118.3(16) . . ?
C10 C9 C8 121.0(18) . . ?
C9 C10 C11 121.4(17) . . ?
C10 C11 C12 118.7(16) . . ?
C7 C12 C11 121.2(14) . . ?
C14 C13 C18 118.0(11) . . ?
C14 C13 P1 123.6(9) . . ?
C18 C13 P1 118.2(8) . . ?
C13 C14 C15 120.9(13) . . ?
C16 C15 C14 119.5(13) . . ?
C15 C16 C17 121.1(14) . . ?
C16 C17 C18 120.3(14) . . ?
C17 C18 C13 120.0(12) . . ?
C24 C19 C20 120.9(12) . . ?
C24 C19 P2 119.1(10) . . ?
C20 C19 P2 119.8(10) . . ?
C19 C20 C21 120.1(14) . . ?
C22 C21 C20 118.9(16) . . ?
C21 C22 C23 121.7(15) . . ?
C24 C23 C22 118.9(15) . . ?
C23 C24 C19 119.4(14) . . ?
C30 C25 C26 118.7(13) . . ?
C30 C25 P2 123.6(11) . . ?
C26 C25 P2 117.7(11) . . ?
C25 C26 C27 119.2(17) . . ?
C28 C27 C26 120.8(17) . . ?
C27 C28 C29 119.6(15) . . ?
C28 C29 C30 120.3(17) . . ?
C25 C30 C29 121.3(16) . . ?
C32 C31 C36 117.7(11) . . ?
C32 C31 P2 117.9(9) . . ?
C36 C31 P2 124.3(10) . . ?
C31 C32 C33 122.5(13) . . ?
C34 C33 C32 119.3(15) . . ?
C33 C34 C35 120.4(13) . . ?
C34 C35 C36 120.0(14) . . ?
C35 C36 C31 120.0(14) . . ?
C38 C37 C42 119.1(12) . . ?
C38 C37 P3 120.9(9) . . ?
C42 C37 P3 119.9(9) . . ?
C39 C38 C37 120.8(12) . . ?
C38 C39 C40 119.1(15) . . ?
C41 C40 C39 121.7(15) . . ?
C40 C41 C42 119.2(14) . . ?
C41 C42 C37 119.9(13) . . ?
C44 C43 C48 117.7(11) . . ?
C44 C43 P3 118.9(9) . . ?
C48 C43 P3 123.4(9) . . ?
C43 C44 C45 121.6(13) . . ?
C46 C45 C44 119.4(14) . . ?
C47 C46 C45 121.3(13) . . ?
C46 C47 C48 118.8(14) . . ?
C43 C48 C47 121.0(12) . . ?
C50 C49 C54 119.1(11) . . ?
C50 C49 P3 118.4(9) . . ?
C54 C49 P3 122.5(10) . . ?
C51 C50 C49 122.1(12) . . ?
C52 C51 C50 119.5(15) . . ?
C51 C52 C53 119.7(13) . . ?
C52 C53 C54 122.2(13) . . ?
C49 C54 C53 117.2(14) . . ?
C56 C55 C60 117.6(12) . . ?
C56 C55 P4 118.6(9) . . ?
C60 C55 P4 123.7(12) . . ?
C57 C56 C55 121.3(14) . . ?
C58 C57 C56 119.8(19) . . ?
C57 C58 C59 120.6(17) . . ?
C58 C59 C60 121.1(17) . . ?
C59 C60 C55 119.4(17) . . ?
C62 C61 C66 118.9(11) . . ?
C62 C61 P4 124.5(10) . . ?
C66 C61 P4 116.5(8) . . ?
C61 C62 C63 118.3(13) . . ?
C64 C63 C62 120.6(13) . . ?
C65 C64 C63 121.1(13) . . ?
C64 C65 C66 119.2(14) . . ?
C65 C66 C61 121.8(12) . . ?
C72 C67 C68 119.7(11) . . ?
C72 C67 P4 118.5(10) . . ?
C68 C67 P4 121.6(8) . . ?
C67 C68 C69 118.1(13) . . ?
C70 C69 C68 122.3(15) . . ?
C69 C70 C71 119.2(13) . . ?
C70 C71 C72 119.5(13) . . ?
C67 C72 C71 121.2(14) . . ?
C78 C73 C74 118.5(11) . . ?
C78 C73 P5 120.4(9) . . ?
C74 C73 P5 120.9(9) . . ?
C75 C74 C73 119.7(13) . . ?
C76 C75 C74 120.7(14) . . ?
C77 C76 C75 120.0(15) . . ?
C76 C77 C78 121.1(15) . . ?
C73 C78 C77 119.9(13) . . ?
C84 C79 C80 118.4(11) . . ?
C84 C79 P5 124.0(10) . . ?
C80 C79 P5 117.5(9) . . ?
C81 C80 C79 120.8(13) . . ?
C82 C81 C80 119.0(14) . . ?
C83 C82 C81 120.6(13) . . ?
C82 C83 C84 121.0(14) . . ?
C83 C84 C79 120.1(14) . . ?
C86 C85 C89 107.7(12) . . ?
C86 C85 P5 122.5(9) . . ?
C89 C85 P5 129.7(10) . . ?
C86 C85 Fe5 70.6(7) . . ?
C89 C85 Fe5 70.2(7) . . ?
P5 C85 Fe5 126.3(6) . . ?
C87 C86 C85 106.8(13) . . ?
C87 C86 Fe5 70.3(8) . . ?
C85 C86 Fe5 68.3(7) . . ?
C86 C87 C88 109.9(16) . . ?
C86 C87 Fe5 69.9(8) . . ?
C88 C87 Fe5 70.0(9) . . ?
C89 C88 C87 107.8(14) . . ?
C89 C88 Fe5 69.5(8) . . ?
C87 C88 Fe5 70.0(8) . . ?
C88 C89 C85 107.8(14) . . ?
C88 C89 Fe5 70.4(8) . . ?
C85 C89 Fe5 68.5(6) . . ?
C91 C90 C94 108.0(14) . . ?
C91 C90 Fe5 70.4(9) . . ?
C94 C90 Fe5 69.8(7) . . ?
C90 C91 C92 108.8(13) . . ?
C90 C91 Fe5 69.3(8) . . ?
C92 C91 Fe5 69.4(8) . . ?
C91 C92 C93 106.7(14) . . ?
C91 C92 Fe5 70.0(8) . . ?
C93 C92 Fe5 69.5(7) . . ?
C94 C93 C92 108.0(12) . . ?
C94 C93 P6 124.6(9) . . ?
C92 C93 P6 127.4(11) . . ?
C94 C93 Fe5 69.6(7) . . ?
C92 C93 Fe5 69.0(7) . . ?
P6 C93 Fe5 126.2(6) . . ?
C93 C94 C90 108.5(13) . . ?
C93 C94 Fe5 70.3(7) . . ?
C90 C94 Fe5 69.5(8) . . ?
C100 C95 C96 117.3(14) . . ?
C100 C95 P6 119.3(12) . . ?
C96 C95 P6 123.5(11) . . ?
C97 C96 C95 120.8(16) . . ?
C98 C97 C96 119.6(19) . . ?
C97 C98 C99 121(2) . . ?
C100 C99 C98 118(2) . . ?
C99 C100 C95 122.7(19) . . ?
C102 C101 C106 118.5(16) . . ?
C102 C101 P6 121.5(13) . . ?
C106 C101 P6 119.9(14) . . ?
C101 C102 C103 122(2) . . ?
C104 C103 C102 115(2) . . ?
C105 C104 C103 126(3) . . ?
C104 C105 C106 117(3) . . ?
C105 C106 C101 122(2) . . ?
Cl1 C107 Cl2 109(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.283(3) . ?
Pt1 P1 2.301(2) . ?
Pt1 S1 2.349(2) . ?
Pt1 S2 2.368(3) . ?
Pt2 P4 2.294(3) . ?
Pt2 P3 2.301(3) . ?
Pt2 S2 2.351(2) . ?
Pt2 S1 2.375(2) . ?
Au3 P5 2.265(3) . ?
Au3 S1 2.294(2) . ?
Au4 P6 2.267(3) . ?
Au4 S2 2.296(3) . ?
Fe5 C85 2.032(11) . ?
Fe5 C90 2.034(14) . ?
Fe5 C94 2.038(12) . ?
Fe5 C92 2.040(13) . ?
Fe5 C93 2.047(12) . ?
Fe5 C91 2.048(14) . ?
Fe5 C89 2.055(13) . ?
Fe5 C86 2.064(13) . ?
Fe5 C88 2.068(14) . ?
Fe5 C87 2.069(15) . ?
P1 C1 1.824(10) . ?
P1 C7 1.827(11) . ?
P1 C13 1.828(11) . ?
P2 C31 1.819(12) . ?
P2 C25 1.844(12) . ?
P2 C19 1.844(12) . ?
P3 C37 1.813(12) . ?
P3 C43 1.820(11) . ?
P3 C49 1.839(11) . ?
P4 C55 1.826(12) . ?
P4 C61 1.830(11) . ?
P4 C67 1.843(11) . ?
P5 C85 1.783(12) . ?
P5 C79 1.814(11) . ?
P5 C73 1.817(12) . ?
P6 C93 1.797(13) . ?
P6 C95 1.798(14) . ?
P6 C101 1.820(15) . ?
P7 F76 1.483(17) . ?
P7 F75 1.551(17) . ?
P7 F74 1.559(16) . ?
P7 F71 1.574(12) . ?
P7 F72 1.581(11) . ?
P7 F73 1.581(14) . ?
P8 F86 1.48(2) . ?
P8 F85 1.49(2) . ?
P8 F83 1.54(2) . ?
P8 F84 1.565(18) . ?
P8 F81 1.566(15) . ?
P8 F82 1.57(2) . ?
C1 C6 1.389(14) . ?
C1 C2 1.398(15) . ?
C2 C3 1.393(17) . ?
C3 C4 1.356(19) . ?
C4 C5 1.370(18) . ?
C5 C6 1.393(15) . ?
C7 C12 1.369(15) . ?
C7 C8 1.386(17) . ?
C8 C9 1.40(2) . ?
C9 C10 1.34(3) . ?
C10 C11 1.35(2) . ?
C11 C12 1.39(2) . ?
C13 C14 1.379(15) . ?
C13 C18 1.403(16) . ?
C14 C15 1.399(18) . ?
C15 C16 1.35(2) . ?
C16 C17 1.36(2) . ?
C17 C18 1.386(18) . ?
C19 C24 1.378(17) . ?
C19 C20 1.379(17) . ?
C20 C21 1.39(2) . ?
C21 C22 1.35(2) . ?
C22 C23 1.41(2) . ?
C23 C24 1.376(18) . ?
C25 C30 1.361(18) . ?
C25 C26 1.37(2) . ?
C26 C27 1.42(2) . ?
C27 C28 1.35(2) . ?
C28 C29 1.35(2) . ?
C29 C30 1.393(19) . ?
C31 C32 1.361(17) . ?
C31 C36 1.416(16) . ?
C32 C33 1.389(17) . ?
C33 C34 1.37(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.392(18) . ?
C37 C38 1.395(16) . ?
C37 C42 1.397(15) . ?
C38 C39 1.368(18) . ?
C39 C40 1.38(2) . ?
C40 C41 1.37(2) . ?
C41 C42 1.39(2) . ?
C43 C44 1.377(16) . ?
C43 C48 1.390(16) . ?
C44 C45 1.379(18) . ?
C45 C46 1.37(2) . ?
C46 C47 1.37(2) . ?
C47 C48 1.398(17) . ?
C49 C50 1.380(17) . ?
C49 C54 1.398(16) . ?
C50 C51 1.372(16) . ?
C51 C52 1.36(2) . ?
C52 C53 1.37(2) . ?
C53 C54 1.405(18) . ?
C55 C56 1.379(18) . ?
C55 C60 1.389(17) . ?
C56 C57 1.378(18) . ?
C57 C58 1.33(3) . ?
C58 C59 1.35(3) . ?
C59 C60 1.38(2) . ?
C61 C62 1.387(15) . ?
C61 C66 1.388(16) . ?
C62 C63 1.414(18) . ?
C63 C64 1.37(2) . ?
C64 C65 1.34(2) . ?
C65 C66 1.383(16) . ?
C67 C72 1.377(15) . ?
C67 C68 1.385(17) . ?
C68 C69 1.398(18) . ?
C69 C70 1.36(2) . ?
C70 C71 1.38(2) . ?
C71 C72 1.385(18) . ?
C73 C78 1.377(17) . ?
C73 C74 1.400(16) . ?
C74 C75 1.386(18) . ?
C75 C76 1.35(2) . ?
C76 C77 1.35(2) . ?
C77 C78 1.39(2) . ?
C79 C84 1.393(15) . ?
C79 C80 1.401(17) . ?
C80 C81 1.391(18) . ?
C81 C82 1.38(2) . ?
C82 C83 1.36(2) . ?
C83 C84 1.381(17) . ?
C85 C86 1.440(16) . ?
C85 C89 1.441(16) . ?
C86 C87 1.41(2) . ?
C87 C88 1.41(2) . ?
C88 C89 1.41(2) . ?
C90 C91 1.41(2) . ?
C90 C94 1.417(17) . ?
C91 C92 1.42(2) . ?
C92 C93 1.446(17) . ?
C93 C94 1.400(18) . ?
C95 C100 1.38(2) . ?
C95 C96 1.42(2) . ?
C96 C97 1.38(2) . ?
C97 C98 1.36(3) . ?
C98 C99 1.41(3) . ?
C99 C100 1.36(2) . ?
C101 C102 1.37(2) . ?
C101 C106 1.41(2) . ?
C102 C103 1.41(2) . ?
C103 C104 1.38(3) . ?
C104 C105 1.36(4) . ?
C105 C106 1.37(3) . ?
C107 Cl1 1.50(5) . ?
C107 Cl2 1.81(5) . ?
