#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006309.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_7006309
loop_
_publ_author_name
'Lo, Hiu-Suet'
'Yip, Sung-Kong'
'Zhu, Nianyong'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 The first example of a Pt...Pt interaction in platinum(ii) complexes
 bearing bulky tri-tert-butyl-2,2':6',2''-terpyridine pendants via
 conformational control of the calix[4]arene moiety.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4386
_journal_page_last               4389
_journal_paper_doi               10.1039/b712645j
_journal_year                    2007
_chemical_formula_moiety         'C127.50 H155 Cl3 F6 N6 O15 Pt2 S2'
_chemical_formula_sum            'C127.5 H155 Cl3 F6 N6 O15 Pt2 S2'
_chemical_formula_weight         2686.23
_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                 92.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.746(5)
_cell_length_b                   22.659(5)
_cell_length_c                   22.886(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     13860(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.729
_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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1507
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57034
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5500
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         16661
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                8519
_reflns_number_total             16661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712645j.txt
_cod_data_source_block           mar1476a
_cod_original_formula_sum        'C127.50 H155 Cl3 F6 N6 O15 Pt2 S2'
_cod_database_code               7006309
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 0.147219(17) 0.16875(2) 0.454522(18) 0.06115(18) Uani 1 1 d . . .
Pt2 Pt 0.240571(19) 0.18604(2) 0.549562(18) 0.06698(19) Uani 1 1 d . . .
O1 O 0.3361(3) 0.3919(4) 0.1812(3) 0.091(3) Uani 1 1 d . . .
O2 O 0.3836(3) 0.3109(3) 0.1929(3) 0.061(2) Uani 1 1 d . . .
O3 O 0.4811(3) 0.1401(3) 0.2638(3) 0.070(2) Uani 1 1 d . . .
O4 O 0.4945(3) 0.0467(4) 0.2953(3) 0.089(3) Uani 1 1 d . . .
O5 O 0.4153(3) 0.1858(3) 0.1704(3) 0.070(2) Uani 1 1 d . . .
O6 O 0.4739(3) 0.2680(3) 0.2605(3) 0.074(2) Uani 1 1 d . . .
N1 N 0.1032(3) 0.2356(4) 0.4755(3) 0.064(3) Uani 1 1 d . . .
N2 N 0.1040(3) 0.1270(4) 0.5084(3) 0.054(2) Uani 1 1 d . . .
N3 N 0.1759(4) 0.0868(4) 0.4487(4) 0.067(3) Uani 1 1 d . . .
N4 N 0.2371(4) 0.2722(4) 0.5274(4) 0.069(3) Uani 1 1 d . . .
N5 N 0.1927(4) 0.2119(5) 0.6070(4) 0.068(3) Uani 1 1 d . . .
N6 N 0.2312(4) 0.1109(5) 0.5919(4) 0.066(3) Uani 1 1 d . . .
C1 C 0.1891(5) 0.2098(5) 0.3979(5) 0.070(3) Uani 1 1 d . . .
C2 C 0.2144(5) 0.2371(5) 0.3633(5) 0.070(3) Uani 1 1 d . . .
C3 C 0.2458(4) 0.2651(6) 0.3247(4) 0.060(3) Uani 1 1 d . . .
C4 C 0.2400(4) 0.3232(5) 0.3089(4) 0.067(3) Uani 1 1 d . . .
H4 H 0.2144 0.3454 0.3242 0.080 Uiso 1 1 calc R . .
C5 C 0.2720(4) 0.3488(5) 0.2702(4) 0.064(3) Uani 1 1 d . . .
H5 H 0.2674 0.3884 0.2605 0.076 Uiso 1 1 calc R . .
C6 C 0.3103(4) 0.3183(5) 0.2454(5) 0.061(3) Uani 1 1 d . . .
C7 C 0.3178(5) 0.2584(6) 0.2628(6) 0.098(5) Uani 1 1 d . . .
H7 H 0.3442 0.2367 0.2484 0.118 Uiso 1 1 calc R . .
C8 C 0.2848(5) 0.2325(6) 0.3019(6) 0.102(5) Uani 1 1 d . . .
H8 H 0.2891 0.1932 0.3127 0.122 Uiso 1 1 calc R . .
C9 C 0.3435(5) 0.3450(6) 0.2035(5) 0.063(3) Uani 1 1 d . . .
C10 C 0.2915(5) 0.1578(5) 0.4931(5) 0.071(4) Uani 1 1 d . . .
C11 C 0.3225(5) 0.1426(5) 0.4598(5) 0.070(4) Uani 1 1 d . . .
C12 C 0.3586(5) 0.1274(6) 0.4199(4) 0.069(3) Uani 1 1 d . . .
C13 C 0.3741(5) 0.0711(5) 0.4081(5) 0.073(4) Uani 1 1 d . . .
H13 H 0.3594 0.0398 0.4274 0.088 Uiso 1 1 calc R . .
C14 C 0.4100(5) 0.0590(5) 0.3691(5) 0.075(4) Uani 1 1 d . . .
H14 H 0.4200 0.0202 0.3630 0.091 Uiso 1 1 calc R . .
C15 C 0.4317(5) 0.1046(5) 0.3387(4) 0.067(3) Uani 1 1 d . . .
C16 C 0.4163(5) 0.1615(5) 0.3488(5) 0.074(4) Uani 1 1 d . . .
H16 H 0.4299 0.1921 0.3275 0.089 Uiso 1 1 calc R . .
C17 C 0.3806(5) 0.1747(5) 0.3902(5) 0.075(4) Uani 1 1 d . . .
H17 H 0.3718 0.2135 0.3979 0.091 Uiso 1 1 calc R . .
C18 C 0.4719(5) 0.0919(6) 0.2994(4) 0.062(3) Uani 1 1 d . . .
C19 C 0.4171(4) 0.3299(5) 0.1503(5) 0.058(3) Uani 1 1 d . . .
C20 C 0.4560(4) 0.3661(5) 0.1660(4) 0.056(3) Uani 1 1 d . . .
C21 C 0.4917(4) 0.3794(5) 0.1251(4) 0.063(3) Uani 1 1 d . . .
H21 H 0.5178 0.4051 0.1350 0.076 Uiso 1 1 calc R . .
C22 C 0.4887(5) 0.3548(5) 0.0703(4) 0.062(3) Uani 1 1 d . A .
C23 C 0.4500(4) 0.3179(5) 0.0566(4) 0.059(3) Uani 1 1 d . . .
H23 H 0.4475 0.3018 0.0193 0.071 Uiso 1 1 calc R . .
C24 C 0.4136(4) 0.3034(5) 0.0970(5) 0.055(3) Uani 1 1 d . . .
C25 C 0.3740(4) 0.2574(5) 0.0799(4) 0.067(3) Uani 1 1 d . . .
H25A H 0.3553 0.2705 0.0452 0.080 Uiso 1 1 calc R . .
H25B H 0.3508 0.2533 0.1112 0.080 Uiso 1 1 calc R . .
C26 C 0.3981(4) 0.1969(5) 0.0677(5) 0.060(3) Uani 1 1 d . . .
C27 C 0.4206(4) 0.1636(5) 0.1128(5) 0.061(3) Uani 1 1 d . . .
C28 C 0.4477(4) 0.1127(5) 0.1037(4) 0.058(3) Uani 1 1 d . . .
C29 C 0.4483(4) 0.0956(5) 0.0448(5) 0.073(4) Uani 1 1 d . . .
H29 H 0.4647 0.0605 0.0365 0.087 Uiso 1 1 calc R . .
C30 C 0.4265(5) 0.1265(6) -0.0026(5) 0.075(4) Uani 1 1 d . B .
C31 C 0.4024(5) 0.1773(5) 0.0110(5) 0.070(3) Uani 1 1 d . . .
H31 H 0.3881 0.1998 -0.0193 0.084 Uiso 1 1 calc R . .
C32 C 0.4739(4) 0.0801(5) 0.1527(4) 0.061(3) Uani 1 1 d . . .
H32A H 0.4837 0.0414 0.1391 0.074 Uiso 1 1 calc R . .
H32B H 0.4512 0.0747 0.1844 0.074 Uiso 1 1 calc R . .
C33 C 0.5195(5) 0.1133(5) 0.1748(5) 0.061(3) Uani 1 1 d . . .
C34 C 0.5240(5) 0.1433(5) 0.2286(5) 0.062(3) Uani 1 1 d . . .
C35 C 0.5631(5) 0.1781(5) 0.2461(5) 0.070(3) Uani 1 1 d . . .
C36 C 0.6020(5) 0.1818(5) 0.2100(6) 0.077(4) Uani 1 1 d . . .
H36 H 0.6298 0.2041 0.2219 0.092 Uiso 1 1 calc R . .
C37 C 0.6022(5) 0.1535(6) 0.1560(6) 0.083(4) Uani 1 1 d . C .
C38 C 0.5610(5) 0.1197(5) 0.1402(5) 0.072(4) Uani 1 1 d . . .
H38 H 0.5609 0.1001 0.1045 0.087 Uiso 1 1 calc R . .
C39 C 0.5640(5) 0.2135(5) 0.3028(5) 0.082(4) Uani 1 1 d . . .
H39A H 0.5950 0.2056 0.3248 0.099 Uiso 1 1 calc R . .
H39B H 0.5365 0.2008 0.3263 0.099 Uiso 1 1 calc R . .
C40 C 0.5595(6) 0.2801(6) 0.2915(4) 0.070(4) Uani 1 1 d . . .
C41 C 0.5158(5) 0.3052(6) 0.2695(5) 0.065(3) Uani 1 1 d . . .
C42 C 0.5110(5) 0.3645(6) 0.2565(4) 0.059(3) Uani 1 1 d . . .
C43 C 0.5534(6) 0.3982(6) 0.2675(5) 0.078(4) Uani 1 1 d . . .
H43 H 0.5517 0.4383 0.2590 0.093 Uiso 1 1 calc R . .
C44 C 0.5973(6) 0.3761(8) 0.2900(6) 0.090(4) Uani 1 1 d . D .
C45 C 0.6000(6) 0.3160(7) 0.3012(5) 0.089(4) Uani 1 1 d . . .
H45 H 0.6300 0.2998 0.3155 0.107 Uiso 1 1 calc R . .
C46 C 0.4644(4) 0.3898(5) 0.2302(4) 0.062(3) Uani 1 1 d . . .
H46A H 0.4667 0.4325 0.2297 0.074 Uiso 1 1 calc R . .
H46B H 0.4362 0.3789 0.2534 0.074 Uiso 1 1 calc R . .
C47 C 0.5287(6) 0.3692(6) 0.0253(5) 0.095(4) Uani 1 1 d . . .
C48 C 0.5705(10) 0.4097(12) 0.0467(10) 0.079(8) Uiso 0.50 1 d P A 1
H48A H 0.5860 0.3937 0.0817 0.118 Uiso 0.50 1 calc PR A 1
H48B H 0.5571 0.4480 0.0547 0.118 Uiso 0.50 1 calc PR A 1
H48C H 0.5949 0.4130 0.0171 0.118 Uiso 0.50 1 calc PR A 1
C49 C 0.5066(9) 0.3944(12) -0.0284(9) 0.078(7) Uiso 0.50 1 d P A 1
H49A H 0.4795 0.3698 -0.0425 0.116 Uiso 0.50 1 calc PR A 1
H49B H 0.5316 0.3966 -0.0574 0.116 Uiso 0.50 1 calc PR A 1
H49C H 0.4943 0.4333 -0.0206 0.116 Uiso 0.50 1 calc PR A 1
C50 C 0.5479(12) 0.3037(13) 0.0009(13) 0.123(11) Uiso 0.50 1 d P A 1
H50A H 0.5638 0.2820 0.0325 0.184 Uiso 0.50 1 calc PR A 1
H50B H 0.5713 0.3096 -0.0293 0.184 Uiso 0.50 1 calc PR A 1
H50C H 0.5196 0.2818 -0.0145 0.184 Uiso 0.50 1 calc PR A 1
C51 C 0.4343(7) 0.1055(7) -0.0651(5) 0.109(5) Uani 1 1 d . . .
C52 C 0.4977(10) 0.1004(14) -0.0739(11) 0.094(8) Uiso 0.50 1 d P B 1
H52A H 0.5118 0.0718 -0.0471 0.142 Uiso 0.50 1 calc PR B 1
H52B H 0.5130 0.1381 -0.0663 0.142 Uiso 0.50 1 calc PR B 1
H52C H 0.5039 0.0885 -0.1132 0.142 Uiso 0.50 1 calc PR B 1
C53 C 0.4138(11) 0.1493(11) -0.1120(9) 0.071(7) Uiso 0.50 1 d P B 1
H53A H 0.4201 0.1342 -0.1502 0.106 Uiso 0.50 1 calc PR B 1
H53B H 0.4302 0.1868 -0.1068 0.106 Uiso 0.50 1 calc PR B 1
H53C H 0.3784 0.1542 -0.1081 0.106 Uiso 0.50 1 calc PR B 1
C54 C 0.4141(11) 0.0451(12) -0.0708(10) 0.089(8) Uiso 0.50 1 d P B 1
H54A H 0.4280 0.0210 -0.0397 0.134 Uiso 0.50 1 calc PR B 1
H54B H 0.4229 0.0288 -0.1077 0.134 Uiso 0.50 1 calc PR B 1
H54C H 0.3784 0.0462 -0.0687 0.134 Uiso 0.50 1 calc PR B 1
C55 C 0.6463(6) 0.1575(7) 0.1148(7) 0.105(5) Uani 1 1 d . . .
C56 C 0.6553(14) 0.2233(15) 0.0986(14) 0.126(12) Uiso 0.50 1 d P C 1
H56A H 0.6830 0.2259 0.0732 0.189 Uiso 0.50 1 calc PR C 1
H56B H 0.6627 0.2456 0.1335 0.189 Uiso 0.50 1 calc PR C 1
H56C H 0.6258 0.2389 0.0790 0.189 Uiso 0.50 1 calc PR C 1
C57 C 0.6382(12) 0.1278(14) 0.0547(12) 0.108(10) Uiso 0.50 1 d P C 1
H57A H 0.6313 0.0866 0.0600 0.162 Uiso 0.50 1 calc PR C 1
H57B H 0.6678 0.1322 0.0327 0.162 Uiso 0.50 1 calc PR C 1
H57C H 0.6104 0.1461 0.0340 0.162 Uiso 0.50 1 calc PR C 1
C58 C 0.6916(11) 0.1282(14) 0.1480(12) 0.103(9) Uiso 0.50 1 d P C 1
H58A H 0.6840 0.0877 0.1560 0.154 Uiso 0.50 1 calc PR C 1
H58B H 0.6984 0.1487 0.1842 0.154 Uiso 0.50 1 calc PR C 1
H58C H 0.7205 0.1302 0.1244 0.154 Uiso 0.50 1 calc PR C 1
C59 C 0.6442(7) 0.4194(8) 0.3023(7) 0.156(7) Uani 1 1 d D . .
C60' C 0.6674(12) 0.4262(15) 0.2398(10) 0.161(14) Uiso 0.50 1 d PD D 2
H60A H 0.6818 0.3893 0.2285 0.242 Uiso 0.50 1 calc PR D 2
H60B H 0.6928 0.4561 0.2416 0.242 Uiso 0.50 1 calc PR D 2
H60C H 0.6415 0.4374 0.2117 0.242 Uiso 0.50 1 calc PR D 2
C60 C 0.6898(12) 0.3820(14) 0.2855(17) 0.190(17) Uiso 0.50 1 d PD D 1
H60D H 0.6847 0.3675 0.2463 0.285 Uiso 0.50 1 calc PR D 1
H60E H 0.6936 0.3493 0.3120 0.285 Uiso 0.50 1 calc PR D 1
H60F H 0.7194 0.4059 0.2879 0.285 Uiso 0.50 1 calc PR D 1
C61 C 0.639(2) 0.426(2) 0.3704(11) 0.31(3) Uiso 0.50 1 d PD D 1
H61A H 0.6103 0.4496 0.3781 0.466 Uiso 0.50 1 calc PR D 1
H61B H 0.6685 0.4445 0.3871 0.466 Uiso 0.50 1 calc PR D 1
H61C H 0.6353 0.3875 0.3875 0.466 Uiso 0.50 1 calc PR D 1
C61' C 0.6807(11) 0.3886(12) 0.3469(11) 0.128(11) Uiso 0.50 1 d PD D 2
H61D H 0.6844 0.3479 0.3362 0.193 Uiso 0.50 1 calc PR D 2
H61E H 0.6675 0.3910 0.3852 0.193 Uiso 0.50 1 calc PR D 2
H61F H 0.7126 0.4079 0.3468 0.193 Uiso 0.50 1 calc PR D 2
C62' C 0.6266(12) 0.4813(11) 0.3256(14) 0.166(14) Uiso 0.50 1 d PD D 2
H62A H 0.6106 0.5031 0.2941 0.249 Uiso 0.50 1 calc PR D 2
H62B H 0.6550 0.5030 0.3408 0.249 Uiso 0.50 1 calc PR D 2
H62C H 0.6033 0.4755 0.3561 0.249 Uiso 0.50 1 calc PR D 2
C62 C 0.6390(13) 0.4795(12) 0.2702(15) 0.173(15) Uiso 0.50 1 d PD D 1
H62D H 0.6048 0.4923 0.2702 0.260 Uiso 0.50 1 calc PR D 1
H62E H 0.6491 0.4752 0.2306 0.260 Uiso 0.50 1 calc PR D 1
H62F H 0.6599 0.5082 0.2899 0.260 Uiso 0.50 1 calc PR D 1
C63 C 0.1031(5) 0.2909(6) 0.4547(5) 0.075(4) Uani 1 1 d . . .
H63 H 0.1272 0.3012 0.4284 0.090 Uiso 1 1 calc R . .
C64 C 0.0698(5) 0.3326(6) 0.4699(5) 0.083(4) Uani 1 1 d . . .
H64 H 0.0720 0.3704 0.4544 0.100 Uiso 1 1 calc R . .
C65 C 0.0325(5) 0.3197(5) 0.5081(5) 0.074(4) Uani 1 1 d . E .
C66 C 0.0314(4) 0.2628(5) 0.5295(4) 0.063(3) Uani 1 1 d . . .
H66 H 0.0069 0.2517 0.5550 0.076 Uiso 1 1 calc R . .
C67 C 0.0673(4) 0.2215(5) 0.5128(4) 0.058(3) Uani 1 1 d . . .
C68 C 0.0678(4) 0.1578(5) 0.5323(5) 0.060(3) Uani 1 1 d . . .
C69 C 0.0362(4) 0.1288(6) 0.5698(4) 0.063(3) Uani 1 1 d . . .
H69 H 0.0116 0.1499 0.5883 0.075 Uiso 1 1 calc R . .
C70 C 0.0411(4) 0.0691(6) 0.5797(4) 0.064(3) Uani 1 1 d . F .
C71 C 0.0802(4) 0.0390(5) 0.5539(5) 0.062(3) Uani 1 1 d . . .
H71 H 0.0849 -0.0010 0.5612 0.075 Uiso 1 1 calc R . .
C72 C 0.1114(4) 0.0682(5) 0.5181(5) 0.060(3) Uani 1 1 d . . .
C73 C 0.1525(4) 0.0459(5) 0.4839(5) 0.058(3) Uani 1 1 d . . .
C74 C 0.1671(4) -0.0116(6) 0.4839(5) 0.069(3) Uani 1 1 d . . .
H74 H 0.1515 -0.0384 0.5079 0.083 Uiso 1 1 calc R . .
C75 C 0.2061(5) -0.0317(6) 0.4475(6) 0.081(4) Uani 1 1 d . . .
C76 C 0.2283(5) 0.0137(7) 0.4151(6) 0.087(4) Uani 1 1 d . . .
H76 H 0.2544 0.0040 0.3912 0.104 Uiso 1 1 calc R . .
C77 C 0.2137(5) 0.0697(6) 0.4172(5) 0.071(3) Uani 1 1 d . . .
H77 H 0.2306 0.0978 0.3958 0.085 Uiso 1 1 calc R . .
C78 C -0.0059(6) 0.3651(6) 0.5227(6) 0.101(5) Uani 1 1 d . . .
C79 C 0.0279(9) 0.4173(10) 0.5506(9) 0.076(7) Uiso 0.50 1 d P E 1
H79A H 0.0540 0.4270 0.5245 0.114 Uiso 0.50 1 calc PR E 1
H79B H 0.0425 0.4047 0.5875 0.114 Uiso 0.50 1 calc PR E 1
H79C H 0.0075 0.4515 0.5564 0.114 Uiso 0.50 1 calc PR E 1
C80 C -0.0306(12) 0.3904(15) 0.4662(11) 0.100(10) Uiso 0.50 1 d P E 1
H80A H -0.0052 0.4046 0.4412 0.151 Uiso 0.50 1 calc PR E 1
H80B H -0.0524 0.4224 0.4758 0.151 Uiso 0.50 1 calc PR E 1
H80C H -0.0497 0.3601 0.4464 0.151 Uiso 0.50 1 calc PR E 1
C81 C -0.0472(11) 0.3424(13) 0.5562(13) 0.092(10) Uiso 0.50 1 d P E 1
H81A H -0.0343 0.3273 0.5930 0.138 Uiso 0.50 1 calc PR E 1
H81B H -0.0638 0.3113 0.5347 0.138 Uiso 0.50 1 calc PR E 1
H81C H -0.0705 0.3736 0.5630 0.138 Uiso 0.50 1 calc PR E 1
C82 C 0.0028(5) 0.0367(5) 0.6175(5) 0.084(4) Uani 1 1 d . . .
C83 C 0.0280(10) -0.0112(11) 0.6568(10) 0.088(8) Uiso 0.50 1 d P F 1
H83A H 0.0031 -0.0304 0.6792 0.132 Uiso 0.50 1 calc PR F 1
H83B H 0.0525 0.0069 0.6828 0.132 Uiso 0.50 1 calc PR F 1
H83C H 0.0440 -0.0397 0.6327 0.132 Uiso 0.50 1 calc PR F 1
C84 C -0.0323(16) 0.0798(18) 0.6446(18) 0.184(16) Uiso 0.50 1 d P F 1
H84A H -0.0557 0.0588 0.6676 0.276 Uiso 0.50 1 calc PR F 1
H84B H -0.0501 0.1014 0.6143 0.276 Uiso 0.50 1 calc PR F 1
H84C H -0.0134 0.1068 0.6691 0.276 Uiso 0.50 1 calc PR F 1
C85 C -0.0286(13) -0.0062(15) 0.5761(13) 0.128(11) Uiso 0.50 1 d P F 1
H85A H -0.0525 -0.0271 0.5985 0.193 Uiso 0.50 1 calc PR F 1
H85B H -0.0065 -0.0340 0.5586 0.193 Uiso 0.50 1 calc PR F 1
H85C H -0.0458 0.0162 0.5460 0.193 Uiso 0.50 1 calc PR F 1
C86 C 0.2228(6) -0.0947(6) 0.4452(8) 0.102(5) Uani 1 1 d . . .
C87 C 0.1789(8) -0.1304(8) 0.4198(10) 0.214(11) Uani 1 1 d . . .
H87A H 0.1500 -0.1234 0.4423 0.321 Uiso 1 1 calc R . .
H87B H 0.1871 -0.1717 0.4210 0.321 Uiso 1 1 calc R . .
H87C H 0.1720 -0.1187 0.3800 0.321 Uiso 1 1 calc R . .
C88 C 0.2283(10) -0.1218(9) 0.5052(8) 0.220(12) Uani 1 1 d . . .
H88A H 0.1987 -0.1142 0.5263 0.330 Uiso 1 1 calc R . .
H88B H 0.2567 -0.1048 0.5258 0.330 Uiso 1 1 calc R . .
H88C H 0.2330 -0.1636 0.5016 0.330 Uiso 1 1 calc R . .
C89 C 0.2703(8) -0.1049(8) 0.4169(11) 0.280(17) Uani 1 1 d . . .
H89A H 0.2964 -0.0828 0.4369 0.420 Uiso 1 1 calc R . .
H89B H 0.2673 -0.0924 0.3768 0.420 Uiso 1 1 calc R . .
H89C H 0.2783 -0.1462 0.4184 0.420 Uiso 1 1 calc R . .
C90 C 0.2609(5) 0.3001(7) 0.4853(5) 0.086(4) Uani 1 1 d . . .
H90 H 0.2823 0.2787 0.4622 0.103 Uiso 1 1 calc R . .
C91 C 0.2548(6) 0.3605(7) 0.4750(6) 0.098(5) Uani 1 1 d . . .
H91 H 0.2714 0.3782 0.4447 0.117 Uiso 1 1 calc R . .
C92 C 0.2253(6) 0.3937(7) 0.5081(6) 0.095(5) Uani 1 1 d . . .
C93 C 0.1984(5) 0.3649(6) 0.5516(5) 0.089(4) Uani 1 1 d . . .
H93 H 0.1766 0.3862 0.5742 0.106 Uiso 1 1 calc R . .
C94 C 0.2047(5) 0.3046(6) 0.5606(5) 0.072(3) Uani 1 1 d . . .
C95 C 0.1794(5) 0.2700(6) 0.6058(5) 0.071(3) Uani 1 1 d . . .
C96 C 0.1450(5) 0.2902(6) 0.6453(5) 0.083(4) Uani 1 1 d . . .
H96 H 0.1356 0.3297 0.6460 0.100 Uiso 1 1 calc R . .
C97 C 0.1245(5) 0.2488(7) 0.6844(5) 0.082(4) Uani 1 1 d . G .
C98 C 0.1411(5) 0.1898(6) 0.6827(5) 0.076(4) Uani 1 1 d . . .
H98 H 0.1286 0.1623 0.7086 0.092 Uiso 1 1 calc R . .
C99 C 0.1749(4) 0.1729(6) 0.6441(5) 0.060(3) Uani 1 1 d . . .
C100 C 0.1974(5) 0.1166(6) 0.6358(5) 0.064(3) Uani 1 1 d . . .
C101 C 0.1882(5) 0.0689(6) 0.6713(5) 0.073(4) Uani 1 1 d . . .
H101 H 0.1649 0.0725 0.7003 0.088 Uiso 1 1 calc R . .
C102 C 0.2133(5) 0.0152(6) 0.6645(5) 0.078(4) Uani 1 1 d . . .
C103 C 0.2462(5) 0.0125(6) 0.6182(5) 0.079(4) Uani 1 1 d . . .
H103 H 0.2628 -0.0225 0.6104 0.094 Uiso 1 1 calc R . .
C104 C 0.2538(5) 0.0605(6) 0.5850(5) 0.071(4) Uani 1 1 d . . .
H104 H 0.2766 0.0576 0.5554 0.085 Uiso 1 1 calc R . .
C105 C 0.2189(7) 0.4606(7) 0.5003(6) 0.102(5) Uani 1 1 d . . .
C106 C 0.2341(7) 0.4775(7) 0.4396(7) 0.153(7) Uani 1 1 d . . .
H10A H 0.2312 0.5194 0.4348 0.229 Uiso 1 1 calc R . .
H10B H 0.2126 0.4580 0.4111 0.229 Uiso 1 1 calc R . .
H10C H 0.2681 0.4656 0.4344 0.229 Uiso 1 1 calc R . .
C107 C 0.2524(8) 0.4894(7) 0.5484(8) 0.190(10) Uani 1 1 d . . .
H10D H 0.2503 0.5315 0.5450 0.285 Uiso 1 1 calc R . .
H10E H 0.2864 0.4771 0.5441 0.285 Uiso 1 1 calc R . .
H10F H 0.2414 0.4775 0.5860 0.285 Uiso 1 1 calc R . .
C108 C 0.1647(7) 0.4786(6) 0.5054(7) 0.139(6) Uani 1 1 d . . .
H10G H 0.1618 0.5206 0.5008 0.208 Uiso 1 1 calc R . .
H10H H 0.1534 0.4674 0.5431 0.208 Uiso 1 1 calc R . .
H10I H 0.1446 0.4593 0.4755 0.208 Uiso 1 1 calc R . .
C109 C 0.0847(6) 0.2706(6) 0.7279(6) 0.095(4) Uani 1 1 d . . .
C110 C 0.0423(12) 0.2887(15) 0.7012(12) 0.110(10) Uiso 0.50 1 d P G 1
H11A H 0.0189 0.3002 0.7299 0.165 Uiso 0.50 1 calc PR G 1
H11B H 0.0283 0.2571 0.6778 0.165 Uiso 0.50 1 calc PR G 1
H11C H 0.0491 0.3218 0.6766 0.165 Uiso 0.50 1 calc PR G 1
C111 C 0.0778(11) 0.2271(13) 0.7832(11) 0.109(10) Uiso 0.50 1 d P G 1
H11D H 0.1098 0.2196 0.8021 0.163 Uiso 0.50 1 calc PR G 1
H11E H 0.0632 0.1906 0.7698 0.163 Uiso 0.50 1 calc PR G 1
H11F H 0.0562 0.2454 0.8104 0.163 Uiso 0.50 1 calc PR G 1
C112 C 0.1104(10) 0.3314(11) 0.7626(11) 0.099(9) Uiso 0.50 1 d P G 1
H11G H 0.1405 0.3201 0.7839 0.148 Uiso 0.50 1 calc PR G 1
H11H H 0.0870 0.3473 0.7891 0.148 Uiso 0.50 1 calc PR G 1
H11I H 0.1182 0.3607 0.7340 0.148 Uiso 0.50 1 calc PR G 1
C113 C 0.2042(6) -0.0375(6) 0.7062(5) 0.091(4) Uani 1 1 d . . .
C114 C 0.2342(7) -0.0940(6) 0.6881(6) 0.142(6) Uani 1 1 d . . .
H11J H 0.2226 -0.1067 0.6499 0.214 Uiso 1 1 calc R . .
H11K H 0.2291 -0.1249 0.7158 0.214 Uiso 1 1 calc R . .
H11L H 0.2692 -0.0847 0.6874 0.214 Uiso 1 1 calc R . .
C115 C 0.2211(5) -0.0140(6) 0.7682(5) 0.114(5) Uani 1 1 d . . .
H11M H 0.2561 -0.0046 0.7686 0.171 Uiso 1 1 calc R . .
H11N H 0.2152 -0.0438 0.7969 0.171 Uiso 1 1 calc R . .
H11O H 0.2023 0.0208 0.7769 0.171 Uiso 1 1 calc R . .
C116 C 0.1482(6) -0.0538(6) 0.7040(6) 0.108(5) Uani 1 1 d . . .
H11P H 0.1386 -0.0676 0.6655 0.163 Uiso 1 1 calc R . .
H11Q H 0.1288 -0.0196 0.7130 0.163 Uiso 1 1 calc R . .
H11R H 0.1424 -0.0843 0.7320 0.163 Uiso 1 1 calc R . .
O13 O 0.1290(7) 0.7410(8) 0.8003(7) 0.116(6) Uiso 0.50 1 d PD . .
C127 C 0.3176(9) 0.7659(12) 0.5714(10) 0.100(9) Uiso 0.50 1 d PD . .
H12A H 0.3488 0.7533 0.5904 0.120 Uiso 0.50 1 calc PR . .
H12B H 0.3241 0.8019 0.5500 0.120 Uiso 0.50 1 calc PR . .
O15 O 0.1834(8) 0.4420(12) 0.6920(11) 0.381(13) Uiso 1 1 d D . .
C121 C 0.1447(13) 0.7985(11) 0.8149(12) 0.143(12) Uiso 0.50 1 d PD . .
H12C H 0.1152 0.8233 0.8112 0.172 Uiso 0.50 1 calc PR . .
H12D H 0.1666 0.8109 0.7844 0.172 Uiso 0.50 1 calc PR . .
C122 C 0.1704(14) 0.8144(13) 0.8713(13) 0.176(15) Uiso 0.50 1 d PD . .
H12E H 0.1771 0.8561 0.8720 0.264 Uiso 0.50 1 calc PR . .
H12F H 0.2014 0.7931 0.8754 0.264 Uiso 0.50 1 calc PR . .
H12G H 0.1494 0.8044 0.9029 0.264 Uiso 0.50 1 calc PR . .
C123 C 0.1078(12) 0.7165(11) 0.7498(11) 0.140(12) Uiso 0.50 1 d PD . .
H12H H 0.1248 0.7346 0.7177 0.167 Uiso 0.50 1 calc PR . .
H12I H 0.0736 0.7309 0.7472 0.167 Uiso 0.50 1 calc PR . .
C124 C 0.1050(14) 0.6532(11) 0.7364(13) 0.166(14) Uiso 0.50 1 d PD . .
H12J H 0.0881 0.6476 0.6990 0.250 Uiso 0.50 1 calc PR . .
H12K H 0.0869 0.6333 0.7660 0.250 Uiso 0.50 1 calc PR . .
H12L H 0.1382 0.6373 0.7353 0.250 Uiso 0.50 1 calc PR . .
C126 C 0.2529(11) 0.7531(14) 0.7190(10) 0.141(12) Uiso 0.50 1 d PD . .
H12M H 0.2731 0.7581 0.7542 0.212 Uiso 0.50 1 calc PR . .
H12N H 0.2379 0.7146 0.7187 0.212 Uiso 0.50 1 calc PR . .
H12O H 0.2271 0.7825 0.7172 0.212 Uiso 0.50 1 calc PR . .
C125 C 0.2832(10) 0.7591(14) 0.6699(10) 0.130(11) Uiso 0.50 1 d PD . .
H12P H 0.3116 0.7803 0.6870 0.156 Uiso 0.50 1 calc PR . .
H12Q H 0.2951 0.7189 0.6655 0.156 Uiso 0.50 1 calc PR . .
C129 C 0.2270(11) 0.4203(14) 0.7318(10) 0.300(15) Uiso 1 1 d D . .
H12R H 0.2141 0.3950 0.7619 0.359 Uiso 1 1 calc R . .
H12S H 0.2430 0.4539 0.7509 0.359 Uiso 1 1 calc R . .
C130 C 0.2667(10) 0.3853(14) 0.6969(13) 0.349(18) Uiso 1 1 d D . .
H13A H 0.2933 0.3726 0.7232 0.523 Uiso 1 1 calc R . .
H13B H 0.2800 0.4105 0.6675 0.523 Uiso 1 1 calc R . .
H13C H 0.2511 0.3515 0.6786 0.523 Uiso 1 1 calc R . .
C131 C 0.1456(12) 0.4815(14) 0.7138(11) 0.335(17) Uiso 1 1 d D . .
H13D H 0.1609 0.5200 0.7199 0.402 Uiso 1 1 calc R . .
H13E H 0.1361 0.4671 0.7516 0.402 Uiso 1 1 calc R . .
C132 C 0.0978(10) 0.4897(13) 0.6753(13) 0.346(18) Uiso 1 1 d D . .
H13F H 0.0767 0.5185 0.6927 0.519 Uiso 1 1 calc R . .
H13G H 0.0803 0.4528 0.6719 0.519 Uiso 1 1 calc R . .
H13H H 0.1065 0.5029 0.6371 0.519 Uiso 1 1 calc R . .
S1 S 0.0928(2) 0.6697(2) 0.0642(2) 0.1180(15) Uani 1 1 d . . .
S2 S 0.0952(2) 0.4176(2) 0.33044(18) 0.1107(14) Uani 1 1 d . . .
C117 C 0.0438(9) 0.6856(9) 0.1081(8) 0.130(7) Uani 1 1 d . . .
C118 C 0.0824(11) 0.4913(10) 0.3479(9) 0.154(9) Uani 1 1 d . . .
O7 O 0.0966(4) 0.6085(4) 0.0599(4) 0.120(3) Uani 1 1 d . . .
O8 O 0.1341(5) 0.6955(6) 0.0991(6) 0.175(5) Uani 1 1 d . . .
O9 O 0.0822(5) 0.7009(5) 0.0134(5) 0.169(5) Uani 1 1 d . . .
O10 O 0.1091(4) 0.4209(4) 0.2708(3) 0.120(4) Uani 1 1 d . . .
O11 O 0.1335(4) 0.3997(4) 0.3714(4) 0.109(3) Uani 1 1 d . . .
O12 O 0.0472(5) 0.3897(6) 0.3381(4) 0.155(5) Uani 1 1 d . . .
F1 F 0.0466(4) 0.6609(4) 0.1608(4) 0.136(3) Uani 1 1 d . . .
F2 F 0.0000(5) 0.6625(6) 0.0855(5) 0.178(5) Uani 1 1 d . . .
F3 F 0.0344(5) 0.7419(5) 0.1157(4) 0.195(6) Uani 1 1 d . . .
F4 F 0.0475(6) 0.5170(6) 0.3139(5) 0.223(7) Uani 1 1 d . . .
F5 F 0.1237(6) 0.5250(5) 0.3487(5) 0.191(6) Uani 1 1 d . . .
F6 F 0.0676(4) 0.4952(5) 0.4035(4) 0.192(5) Uani 1 1 d . . .
Cl1 Cl 0.6258(2) 0.0743(3) 0.3690(3) 0.211(3) Uani 1 1 d D . .
Cl2 Cl 0.6172(3) -0.0219(4) 0.4406(3) 0.258(4) Uani 1 1 d D . .
C119 C 0.6021(7) 0.0036(6) 0.3669(6) 0.143(6) Uiso 1 1 d D . .
H11S H 0.6184 -0.0203 0.3380 0.172 Uiso 1 1 calc R . .
H11T H 0.5663 0.0036 0.3585 0.172 Uiso 1 1 calc R . .
Cl3 Cl 0.1753(5) 0.6348(6) 0.5955(5) 0.196(5) Uiso 0.50 1 d PD . .
Cl4 Cl 0.2163(7) 0.6744(7) 0.5008(7) 0.250(7) Uiso 0.50 1 d PD . .
C120 C 0.216(2) 0.693(2) 0.5754(11) 0.40(4) Uiso 0.50 1 d PD . .
H12T H 0.2020 0.7319 0.5820 0.480 Uiso 0.50 1 calc PR . .
H12U H 0.2490 0.6902 0.5945 0.480 Uiso 0.50 1 calc PR . .
O16 O 0.0665(5) 0.7051(5) 0.8911(5) 0.157(4) Uiso 1 1 d . . .
C128 C 0.299(3) 0.717(3) 0.526(3) 0.57(7) Uiso 0.50 1 d PD . .
H12V H 0.3231 0.7128 0.4962 0.849 Uiso 0.50 1 calc PR . .
H12W H 0.2673 0.7273 0.5093 0.849 Uiso 0.50 1 calc PR . .
H12$ H 0.2966 0.6795 0.5465 0.849 Uiso 0.50 1 calc PR . .
O14 O 0.2831(8) 0.7782(9) 0.6143(8) 0.139(7) Uiso 0.50 1 d PD . .
C135 C 0.0650(12) 0.3334(13) 0.7185(12) 0.112(10) Uiso 0.50 1 d P G 2
H13I H 0.0516 0.3373 0.6791 0.169 Uiso 0.50 1 calc PR G 2
H13J H 0.0919 0.3610 0.7249 0.169 Uiso 0.50 1 calc PR G 2
H13K H 0.0392 0.3412 0.7454 0.169 Uiso 0.50 1 calc PR G 2
C85' C -0.0485(9) 0.0445(12) 0.5873(10) 0.079(7) Uiso 0.50 1 d P F 2
H85D H -0.0732 0.0245 0.6094 0.119 Uiso 0.50 1 calc PR F 2
H85E H -0.0481 0.0280 0.5487 0.119 Uiso 0.50 1 calc PR F 2
H85F H -0.0564 0.0857 0.5848 0.119 Uiso 0.50 1 calc PR F 2
C83' C 0.0084(13) -0.0329(14) 0.6171(14) 0.129(11) Uiso 0.50 1 d P F 2
H83D H 0.0409 -0.0436 0.6329 0.193 Uiso 0.50 1 calc PR F 2
H83E H 0.0045 -0.0471 0.5776 0.193 Uiso 0.50 1 calc PR F 2
H83F H -0.0169 -0.0501 0.6404 0.193 Uiso 0.50 1 calc PR F 2
C134 C 0.0324(10) 0.2285(12) 0.7140(10) 0.097(8) Uiso 0.50 1 d P G 2
H13L H 0.0213 0.2334 0.6739 0.145 Uiso 0.50 1 calc PR G 2
H13M H 0.0063 0.2407 0.7390 0.145 Uiso 0.50 1 calc PR G 2
H13N H 0.0402 0.1877 0.7212 0.145 Uiso 0.50 1 calc PR G 2
C133 C 0.1023(11) 0.2633(14) 0.7857(11) 0.101(9) Uiso 0.50 1 d P G 2
H13O H 0.0770 0.2757 0.8118 0.152 Uiso 0.50 1 calc PR G 2
H13P H 0.1318 0.2868 0.7925 0.152 Uiso 0.50 1 calc PR G 2
H13Q H 0.1101 0.2225 0.7927 0.152 Uiso 0.50 1 calc PR G 2
C79' C 0.0017(19) 0.426(2) 0.507(2) 0.22(2) Uiso 0.50 1 d P E 2
H79D H -0.0259 0.4490 0.5196 0.334 Uiso 0.50 1 calc PR E 2
H79E H 0.0040 0.4289 0.4655 0.334 Uiso 0.50 1 calc PR E 2
H79F H 0.0322 0.4398 0.5258 0.334 Uiso 0.50 1 calc PR E 2
C81' C -0.0318(11) 0.3555(12) 0.5789(11) 0.084(9) Uiso 0.50 1 d P E 2
H81D H -0.0315 0.3143 0.5883 0.126 Uiso 0.50 1 calc PR E 2
H81E H -0.0658 0.3690 0.5746 0.126 Uiso 0.50 1 calc PR E 2
H81F H -0.0147 0.3772 0.6097 0.126 Uiso 0.50 1 calc PR E 2
C84' C 0.0061(11) 0.0735(11) 0.6801(10) 0.096(8) Uiso 0.50 1 d P F 2
H84D H 0.0385 0.0675 0.6989 0.144 Uiso 0.50 1 calc PR F 2
H84E H -0.0193 0.0594 0.7052 0.144 Uiso 0.50 1 calc PR F 2
H84F H 0.0012 0.1148 0.6727 0.144 Uiso 0.50 1 calc PR F 2
C80' C -0.0500(18) 0.357(2) 0.470(2) 0.21(2) Uiso 0.50 1 d P E 2
H80D H -0.0599 0.3166 0.4678 0.309 Uiso 0.50 1 calc PR E 2
H80E H -0.0372 0.3696 0.4337 0.309 Uiso 0.50 1 calc PR E 2
H80F H -0.0784 0.3811 0.4792 0.309 Uiso 0.50 1 calc PR E 2
C48' C 0.5799(10) 0.3726(13) 0.0526(10) 0.086(8) Uiso 0.50 1 d P A 2
H48D H 0.5789 0.3941 0.0887 0.129 Uiso 0.50 1 calc PR A 2
H48E H 0.6016 0.3925 0.0266 0.129 Uiso 0.50 1 calc PR A 2
H48F H 0.5923 0.3335 0.0602 0.129 Uiso 0.50 1 calc PR A 2
C50' C 0.5216(13) 0.3354(16) -0.0326(13) 0.132(12) Uiso 0.50 1 d P A 2
H50D H 0.4871 0.3373 -0.0457 0.198 Uiso 0.50 1 calc PR A 2
H50E H 0.5312 0.2949 -0.0269 0.198 Uiso 0.50 1 calc PR A 2
H50F H 0.5421 0.3529 -0.0615 0.198 Uiso 0.50 1 calc PR A 2
C49' C 0.5117(13) 0.4413(15) 0.0035(14) 0.147(13) Uiso 0.50 1 d P A 2
H49D H 0.5129 0.4669 0.0369 0.221 Uiso 0.50 1 calc PR A 2
H49E H 0.4783 0.4409 -0.0136 0.221 Uiso 0.50 1 calc PR A 2
H49F H 0.5344 0.4553 -0.0248 0.221 Uiso 0.50 1 calc PR A 2
C53' C 0.3879(14) 0.1176(18) -0.1006(16) 0.155(14) Uiso 0.50 1 d P B 2
H53D H 0.3761 0.1565 -0.0920 0.232 Uiso 0.50 1 calc PR B 2
H53E H 0.3628 0.0891 -0.0914 0.232 Uiso 0.50 1 calc PR B 2
H53F H 0.3948 0.1150 -0.1414 0.232 Uiso 0.50 1 calc PR B 2
C51' C 0.4658(17) 0.0626(18) -0.0723(14) 0.150(14) Uiso 0.50 1 d P B 2
H51A H 0.4911 0.0635 -0.0414 0.224 Uiso 0.50 1 calc PR B 2
H51B H 0.4812 0.0672 -0.1092 0.224 Uiso 0.50 1 calc PR B 2
H51C H 0.4484 0.0256 -0.0716 0.224 Uiso 0.50 1 calc PR B 2
C52' C 0.468(2) 0.144(2) -0.095(2) 0.22(2) Uiso 0.50 1 d P B 2
H52D H 0.4573 0.1846 -0.0903 0.330 Uiso 0.50 1 calc PR B 2
H52E H 0.4667 0.1349 -0.1363 0.330 Uiso 0.50 1 calc PR B 2
H52F H 0.5012 0.1396 -0.0795 0.330 Uiso 0.50 1 calc PR B 2
C57' C 0.6754(15) 0.1012(17) 0.1219(15) 0.152(14) Uiso 0.50 1 d P C 2
H57D H 0.6855 0.0961 0.1623 0.229 Uiso 0.50 1 calc PR C 2
H57E H 0.7046 0.1030 0.0987 0.229 Uiso 0.50 1 calc PR C 2
H57F H 0.6549 0.0686 0.1093 0.229 Uiso 0.50 1 calc PR C 2
C58' C 0.6294(16) 0.1696(19) 0.0523(17) 0.169(17) Uiso 0.50 1 d P C 2
H58D H 0.6080 0.2036 0.0509 0.254 Uiso 0.50 1 calc PR C 2
H58E H 0.6115 0.1360 0.0369 0.254 Uiso 0.50 1 calc PR C 2
H58F H 0.6581 0.1769 0.0294 0.254 Uiso 0.50 1 calc PR C 2
C56' C 0.6775(14) 0.2139(17) 0.1285(15) 0.143(14) Uiso 0.50 1 d P C 2
H56D H 0.6567 0.2481 0.1229 0.215 Uiso 0.50 1 calc PR C 2
H56E H 0.7050 0.2160 0.1027 0.215 Uiso 0.50 1 calc PR C 2
H56F H 0.6902 0.2126 0.1683 0.215 Uiso 0.50 1 calc PR C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 '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
N2 Pt1 C1 177.9(4) . . ?
N2 Pt1 N1 81.2(4) . . ?
C1 Pt1 N1 98.9(4) . . ?
N2 Pt1 N3 80.4(4) . . ?
C1 Pt1 N3 99.4(4) . . ?
N1 Pt1 N3 161.4(4) . . ?
N5 Pt2 N6 80.3(4) . . ?
N5 Pt2 C10 177.7(4) . . ?
N6 Pt2 C10 98.2(4) . . ?
N5 Pt2 N4 81.6(4) . . ?
N6 Pt2 N4 161.7(4) . . ?
C10 Pt2 N4 99.9(4) . . ?
C9 O2 C19 118.4(8) . . ?
C18 O3 C34 122.2(8) . . ?
C63 N1 C67 116.9(10) . . ?
C63 N1 Pt1 128.3(8) . . ?
C67 N1 Pt1 114.6(8) . . ?
C68 N2 C72 123.3(9) . . ?
C68 N2 Pt1 117.5(8) . . ?
C72 N2 Pt1 119.1(7) . . ?
C77 N3 C73 119.4(10) . . ?
C77 N3 Pt1 127.3(9) . . ?
C73 N3 Pt1 113.3(8) . . ?
C90 N4 C94 118.2(11) . . ?
C90 N4 Pt2 128.3(10) . . ?
C94 N4 Pt2 113.5(8) . . ?
C99 N5 C95 123.7(10) . . ?
C99 N5 Pt2 119.4(9) . . ?
C95 N5 Pt2 116.9(8) . . ?
C104 N6 C100 119.2(10) . . ?
C104 N6 Pt2 128.8(8) . . ?
C100 N6 Pt2 111.9(9) . . ?
C2 C1 Pt1 177.9(11) . . ?
C1 C2 C3 176.0(14) . . ?
C4 C3 C2 122.7(11) . . ?
C4 C3 C8 119.2(10) . . ?
C2 C3 C8 118.1(12) . . ?
C3 C4 C5 120.4(10) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 122.8(10) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 117.5(10) . . ?
C5 C6 C9 123.0(11) . . ?
C7 C6 C9 119.5(10) . . ?
C8 C7 C6 119.2(11) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C3 C8 C7 120.8(12) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
O1 C9 O2 123.7(10) . . ?
O1 C9 C6 123.6(12) . . ?
O2 C9 C6 112.8(10) . . ?
C11 C10 Pt2 178.0(11) . . ?
C10 C11 C12 177.5(14) . . ?
C13 C12 C11 125.4(12) . . ?
C13 C12 C17 118.5(11) . . ?
C11 C12 C17 116.0(12) . . ?
C14 C13 C12 122.8(11) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 119.8(11) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 118.7(11) . . ?
C16 C15 C18 121.5(11) . . ?
C14 C15 C18 119.7(11) . . ?
C15 C16 C17 122.0(10) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C12 118.1(11) . . ?
C16 C17 H17 120.9 . . ?
C12 C17 H17 120.9 . . ?
O4 C18 O3 121.7(10) . . ?
O4 C18 C15 127.3(11) . . ?
O3 C18 C15 110.9(11) . . ?
C24 C19 C20 122.0(10) . . ?
C24 C19 O2 117.3(10) . . ?
C20 C19 O2 119.8(10) . . ?
C19 C20 C21 119.1(9) . . ?
C19 C20 C46 122.3(9) . . ?
C21 C20 C46 118.4(11) . . ?
C22 C21 C20 120.5(11) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 118.5(10) . . ?
C23 C22 C47 121.1(10) . . ?
C21 C22 C47 120.3(11) . . ?
C22 C23 C24 122.3(9) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 117.3(10) . . ?
C19 C24 C25 123.8(10) . . ?
C23 C24 C25 118.8(9) . . ?
C24 C25 C26 111.3(9) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C27 118.3(11) . . ?
C31 C26 C25 120.2(10) . . ?
C27 C26 C25 121.1(10) . . ?
C28 C27 C26 123.5(10) . . ?
C28 C27 O5 120.4(10) . . ?
C26 C27 O5 116.0(10) . . ?
C27 C28 C29 113.7(10) . . ?
C27 C28 C32 122.3(9) . . ?
C29 C28 C32 124.0(10) . . ?
C30 C29 C28 125.7(11) . . ?
C30 C29 H29 117.1 . . ?
C28 C29 H29 117.1 . . ?
C31 C30 C29 115.8(10) . . ?
C31 C30 C51 124.0(12) . . ?
C29 C30 C51 120.0(12) . . ?
C30 C31 C26 122.8(11) . . ?
C30 C31 H31 118.6 . . ?
C26 C31 H31 118.6 . . ?
C28 C32 C33 110.8(9) . . ?
C28 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 113.9(12) . . ?
C38 C33 C32 120.9(11) . . ?
C34 C33 C32 125.1(11) . . ?
C35 C34 C33 125.2(11) . . ?
C35 C34 O3 119.2(11) . . ?
C33 C34 O3 115.3(12) . . ?
C36 C35 C34 117.2(11) . . ?
C36 C35 C39 119.9(13) . . ?
C34 C35 C39 122.9(12) . . ?
C35 C36 C37 122.7(13) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C38 C37 C36 117.4(12) . . ?
C38 C37 C55 119.6(13) . . ?
C36 C37 C55 122.9(14) . . ?
C37 C38 C33 123.6(12) . . ?
C37 C38 H38 118.2 . . ?
C33 C38 H38 118.2 . . ?
C35 C39 C40 112.0(9) . . ?
C35 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C35 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C45 C40 C41 118.0(13) . . ?
C45 C40 C39 120.1(14) . . ?
C41 C40 C39 121.8(13) . . ?
C40 C41 C42 123.3(12) . . ?
C40 C41 O6 117.7(13) . . ?
C42 C41 O6 118.9(13) . . ?
C43 C42 C41 115.6(12) . . ?
C43 C42 C46 122.2(12) . . ?
C41 C42 C46 122.2(12) . . ?
C44 C43 C42 123.7(13) . . ?
C44 C43 H43 118.1 . . ?
C42 C43 H43 118.1 . . ?
C43 C44 C45 118.0(14) . . ?
C43 C44 C59 119.8(15) . . ?
C45 C44 C59 122.2(15) . . ?
C40 C45 C44 121.3(14) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 H45 119.3 . . ?
C42 C46 C20 109.7(9) . . ?
C42 C46 H46A 109.7 . . ?
C20 C46 H46A 109.7 . . ?
C42 C46 H46B 109.7 . . ?
C20 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C49 C47 C48' 132.2(17) . . ?
C49 C47 C48 107.8(17) . . ?
C48' C47 C48 34.3(13) . . ?
C49 C47 C50' 55.6(14) . . ?
C48' C47 C50' 118.1(19) . . ?
C48 C47 C50' 130.3(18) . . ?
C49 C47 C22 112.0(14) . . ?
C48' C47 C22 112.3(13) . . ?
C48 C47 C22 115.7(12) . . ?
C50' C47 C22 113.8(16) . . ?
C49 C47 C50 100.7(15) . . ?
C48' C47 C50 84.1(18) . . ?
C48 C47 C50 114.4(18) . . ?
C50' C47 C50 45.6(14) . . ?
C22 C47 C50 105.2(14) . . ?
C49 C47 C49' 46.1(13) . . ?
C48' C47 C49' 107.2(18) . . ?
C48 C47 C49' 73.1(16) . . ?
C50' C47 C49' 101.2(18) . . ?
C22 C47 C49' 101.9(14) . . ?
C50 C47 C49' 143.8(17) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51' C51 C52' 89(3) . . ?
C51' C51 C54 62(2) . . ?
C52' C51 C54 139(2) . . ?
C51' C51 C53' 127(3) . . ?
C52' C51 C53' 98(3) . . ?
C54 C51 C53' 80(2) . . ?
C51' C51 C30 117.6(19) . . ?
C52' C51 C30 111(2) . . ?
C54 C51 C30 108.0(14) . . ?
C53' C51 C30 108.3(19) . . ?
C51' C51 C53 127(2) . . ?
C52' C51 C53 59(2) . . ?
C54 C51 C53 114.6(17) . . ?
C53' C51 C53 40.0(15) . . ?
C30 C51 C53 113.1(14) . . ?
C51' C51 C52 44.6(19) . . ?
C52' C51 C52 50(2) . . ?
C54 C51 C52 106.6(17) . . ?
C53' C51 C52 139.2(19) . . ?
C30 C51 C52 107.4(13) . . ?
C53 C51 C52 106.6(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57' C55 C58' 113(2) . . ?
C57' C55 C57 77.3(19) . . ?
C58' C55 C57 37.4(17) . . ?
C57' C55 C37 106.9(17) . . ?
C58' C55 C37 112(2) . . ?
C57 C55 C37 115.8(16) . . ?
C57' C55 C56' 114(2) . . ?
C58' C55 C56' 100(2) . . ?
C57 C55 C56' 127(2) . . ?
C37 C55 C56' 110.1(17) . . ?
C57' C55 C58 36.1(16) . . ?
C58' C55 C58 138(2) . . ?
C57 C55 C58 109.3(19) . . ?
C37 C55 C58 106.1(15) . . ?
C56' C55 C58 81(2) . . ?
C57' C55 C56 139(2) . . ?
C58' C55 C56 69.1(18) . . ?
C57 C55 C56 102.9(19) . . ?
C37 C55 C56 109.3(16) . . ?
C56' C55 C56 34.2(16) . . ?
C58 C55 C56 114(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61' 55.5(13) . . ?
C60 C59 C62 114.9(14) . . ?
C61' C59 C62 138(2) . . ?
C60 C59 C61 113.3(14) . . ?
C61' C59 C61 57.8(14) . . ?
C62 C59 C61 112.1(14) . . ?
C60 C59 C62' 145(3) . . ?
C61' C59 C62' 111.4(13) . . ?
C62 C59 C62' 50.0(12) . . ?
C61 C59 C62' 62.9(13) . . ?
C60 C59 C60' 59.4(12) . . ?
C61' C59 C60' 112.2(13) . . ?
C62 C59 C60' 61.3(13) . . ?
C61 C59 C60' 159(3) . . ?
C62' C59 C60' 110.4(13) . . ?
C60 C59 C44 103.8(19) . . ?
C61' C59 C44 107.9(17) . . ?
C62 C59 C44 113.5(19) . . ?
C61 C59 C44 98(2) . . ?
C62' C59 C44 111.2(18) . . ?
C60' C59 C44 103.4(17) . . ?
C59 C60' H60A 109.5 . . ?
C59 C60' H60B 109.5 . . ?
H60A C60' H60B 109.5 . . ?
C59 C60' H60C 109.5 . . ?
H60A C60' H60C 109.5 . . ?
H60B C60' H60C 109.5 . . ?
C59 C60 H60D 109.5 . . ?
C59 C60 H60E 109.5 . . ?
H60D C60 H60E 109.5 . . ?
C59 C60 H60F 109.5 . . ?
H60D C60 H60F 109.5 . . ?
H60E C60 H60F 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C61' H61D 109.5 . . ?
C59 C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C59 C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C59 C62' H62A 109.5 . . ?
C59 C62' H62B 109.5 . . ?
H62A C62' H62B 109.5 . . ?
C59 C62' H62C 109.5 . . ?
H62A C62' H62C 109.5 . . ?
H62B C62' H62C 109.5 . . ?
C59 C62 H62D 109.5 . . ?
C59 C62 H62E 109.5 . . ?
H62D C62 H62E 109.5 . . ?
C59 C62 H62F 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
N1 C63 C64 123.7(11) . . ?
N1 C63 H63 118.1 . . ?
C64 C63 H63 118.1 . . ?
C63 C64 C65 120.8(12) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 H64 119.6 . . ?
C66 C65 C64 116.6(11) . . ?
C66 C65 C78 122.5(12) . . ?
C64 C65 C78 120.9(12) . . ?
C65 C66 C67 120.1(11) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
N1 C67 C66 121.8(10) . . ?
N1 C67 C68 114.5(10) . . ?
C66 C67 C68 123.6(10) . . ?
N2 C68 C69 118.4(11) . . ?
N2 C68 C67 112.2(10) . . ?
C69 C68 C67 129.4(11) . . ?
C70 C69 C68 120.6(11) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 118.5(10) . . ?
C69 C70 C82 119.7(11) . . ?
C71 C70 C82 121.8(11) . . ?
C72 C71 C70 120.2(11) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 N2 118.9(10) . . ?
C71 C72 C73 130.0(12) . . ?
N2 C72 C73 111.0(10) . . ?
C74 C73 N3 120.1(10) . . ?
C74 C73 C72 123.6(11) . . ?
N3 C73 C72 116.2(10) . . ?
C73 C74 C75 121.3(11) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C76 C75 C74 113.8(12) . . ?
C76 C75 C86 122.9(13) . . ?
C74 C75 C86 123.2(13) . . ?
C77 C76 C75 123.1(12) . . ?
C77 C76 H76 118.4 . . ?
C75 C76 H76 118.4 . . ?
N3 C77 C76 122.1(12) . . ?
N3 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C79' C78 C81 126(2) . . ?
C79' C78 C81' 115(2) . . ?
C81 C78 C81' 27.9(15) . . ?
C79' C78 C65 120(2) . . ?
C81 C78 C65 114.4(15) . . ?
C81' C78 C65 115.8(15) . . ?
C79' C78 C80 60(2) . . ?
C81 C78 C80 105(2) . . ?
C81' C78 C80 125(2) . . ?
C65 C78 C80 110.1(14) . . ?
C79' C78 C79 46(2) . . ?
C81 C78 C79 118.4(17) . . ?
C81' C78 C79 92.2(15) . . ?
C65 C78 C79 102.3(14) . . ?
C80 C78 C79 106.0(17) . . ?
C79' C78 C80' 91(3) . . ?
C81 C78 C80' 79(2) . . ?
C81' C78 C80' 105(2) . . ?
C65 C78 C80' 103.9(19) . . ?
C80 C78 C80' 33.1(19) . . ?
C79 C78 C80' 138(2) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C84 C82 C85' 63.1(18) . . ?
C84 C82 C83 119(2) . . ?
C85' C82 C83 135.2(16) . . ?
C84 C82 C70 111.0(18) . . ?
C85' C82 C70 107.2(13) . . ?
C83 C82 C70 111.9(14) . . ?
C84 C82 C85 109(2) . . ?
C85' C82 C85 49.4(14) . . ?
C83 C82 C85 97.2(17) . . ?
C70 C82 C85 107.7(14) . . ?
C84 C82 C83' 135(2) . . ?
C85' C82 C83' 101.3(17) . . ?
C83 C82 C83' 42.8(13) . . ?
C70 C82 C83' 113.7(14) . . ?
C85 C82 C83' 55.2(15) . . ?
C84 C82 C84' 48.0(16) . . ?
C85' C82 C84' 110.7(15) . . ?
C83 C82 C84' 80.9(15) . . ?
C70 C82 C84' 103.3(13) . . ?
C85 C82 C84' 147.1(17) . . ?
C83' C82 C84' 120.2(17) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C89 C86 C75 115.5(13) . . ?
C89 C86 C88 106.5(17) . . ?
C75 C86 C88 112.0(13) . . ?
C89 C86 C87 114.6(16) . . ?
C75 C86 C87 107.0(14) . . ?
C88 C86 C87 100.3(15) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N4 C90 C91 121.9(12) . . ?
N4 C90 H90 119.1 . . ?
C91 C90 H90 119.1 . . ?
C92 C91 C90 121.4(13) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C91 C92 C93 117.7(14) . . ?
C91 C92 C105 123.5(14) . . ?
C93 C92 C105 118.8(15) . . ?
C94 C93 C92 119.8(13) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
N4 C94 C93 120.9(11) . . ?
N4 C94 C95 114.5(12) . . ?
C93 C94 C95 124.6(13) . . ?
N5 C95 C96 118.9(11) . . ?
N5 C95 C94 113.5(12) . . ?
C96 C95 C94 127.6(14) . . ?
C95 C96 C97 118.1(12) . . ?
C95 C96 H96 121.0 . . ?
C97 C96 H96 121.0 . . ?
C98 C97 C96 118.7(11) . . ?
C98 C97 C109 122.6(12) . . ?
C96 C97 C109 118.6(13) . . ?
C99 C98 C97 120.5(12) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
N5 C99 C98 120.0(12) . . ?
N5 C99 C100 110.2(10) . . ?
C98 C99 C100 129.8(12) . . ?
C101 C100 N6 119.5(12) . . ?
C101 C100 C99 122.3(11) . . ?
N6 C100 C99 118.1(10) . . ?
C100 C101 C102 121.1(11) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
C101 C102 C103 115.9(11) . . ?
C101 C102 C113 120.8(12) . . ?
C103 C102 C113 123.3(13) . . ?
C104 C103 C102 120.2(12) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
N6 C104 C103 124.0(11) . . ?
N6 C104 H104 118.0 . . ?
C103 C104 H104 118.0 . . ?
C106 C105 C108 107.2(13) . . ?
C106 C105 C92 108.9(13) . . ?
C108 C105 C92 111.1(13) . . ?
C106 C105 C107 112.4(15) . . ?
C108 C105 C107 111.3(15) . . ?
C92 C105 C107 106.0(12) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C107 H10D 109.5 . . ?
C105 C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C105 C107 H10F 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C110 C109 C133 136(2) . . ?
C110 C109 C135 50.7(16) . . ?
C133 C109 C135 110.2(19) . . ?
C110 C109 C97 113.1(16) . . ?
C133 C109 C97 110.7(16) . . ?
C135 C109 C97 116.2(14) . . ?
C110 C109 C111 115(2) . . ?
C133 C109 C111 39.9(14) . . ?
C135 C109 C111 128.9(16) . . ?
C97 C109 C111 113.9(14) . . ?
C110 C109 C134 53.9(16) . . ?
C133 C109 C134 110.7(18) . . ?
C135 C109 C134 102.6(17) . . ?
C97 C109 C134 106.0(12) . . ?
C111 C109 C134 71.9(15) . . ?
C110 C109 C112 106.5(19) . . ?
C133 C109 C112 62.8(15) . . ?
C135 C109 C112 56.6(14) . . ?
C97 C109 C112 106.0(14) . . ?
C111 C109 C112 100.6(16) . . ?
C134 C109 C112 147.3(15) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C109 C112 H11G 109.5 . . ?
C109 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C109 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C116 C113 C102 109.8(11) . . ?
C116 C113 C115 111.0(11) . . ?
C102 C113 C115 104.4(11) . . ?
C116 C113 C114 107.5(12) . . ?
C102 C113 C114 111.6(11) . . ?
C115 C113 C114 112.5(12) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C113 C115 H11M 109.5 . . ?
C113 C115 H11N 109.5 . . ?
H11M C115 H11N 109.5 . . ?
C113 C115 H11O 109.5 . . ?
H11M C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
C113 C116 H11P 109.5 . . ?
C113 C116 H11Q 109.5 . . ?
H11P C116 H11Q 109.5 . . ?
C113 C116 H11R 109.5 . . ?
H11P C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
C123 O13 C121 133(2) . . ?
O14 C127 C128 114(2) . . ?
O14 C127 H12A 108.8 . . ?
C128 C127 H12A 108.8 . . ?
O14 C127 H12B 108.8 . . ?
C128 C127 H12B 108.8 . . ?
H12A C127 H12B 107.7 . . ?
C131 O15 C129 121(2) . . ?
O13 C121 C122 124(2) . . ?
O13 C121 H12C 106.4 . . ?
C122 C121 H12C 106.4 . . ?
O13 C121 H12D 106.4 . . ?
C122 C121 H12D 106.4 . . ?
H12C C121 H12D 106.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C122 H12G 109.5 . . ?
H12E C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
O13 C123 C124 126(2) . . ?
O13 C123 H12H 105.9 . . ?
C124 C123 H12H 105.9 . . ?
O13 C123 H12I 105.9 . . ?
C124 C123 H12I 105.9 . . ?
H12H C123 H12I 106.3 . . ?
C123 C124 H12J 109.5 . . ?
C123 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C125 C126 H12M 109.5 . . ?
C125 C126 H12N 109.5 . . ?
H12M C126 H12N 109.5 . . ?
C125 C126 H12O 109.5 . . ?
H12M C126 H12O 109.5 . . ?
H12N C126 H12O 109.5 . . ?
O14 C125 C126 143(3) . . ?
O14 C125 H12P 101.1 . . ?
C126 C125 H12P 101.1 . . ?
O14 C125 H12Q 101.1 . . ?
C126 C125 H12Q 101.1 . . ?
H12P C125 H12Q 104.5 . . ?
O15 C129 C130 111.9(17) . . ?
O15 C129 H12R 109.2 . . ?
C130 C129 H12R 109.2 . . ?
O15 C129 H12S 109.2 . . ?
C130 C129 H12S 109.2 . . ?
H12R C129 H12S 107.9 . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
O15 C131 C132 116.9(19) . . ?
O15 C131 H13D 108.1 . . ?
C132 C131 H13D 108.1 . . ?
O15 C131 H13E 108.1 . . ?
C132 C131 H13E 108.1 . . ?
H13D C131 H13E 107.3 . . ?
C131 C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
H13F C132 H13H 109.5 . . ?
H13G C132 H13H 109.5 . . ?
O9 S1 O7 117.6(7) . . ?
O9 S1 O8 112.5(9) . . ?
O7 S1 O8 112.5(8) . . ?
O9 S1 C117 104.4(9) . . ?
O7 S1 C117 107.9(9) . . ?
O8 S1 C117 100.0(9) . . ?
O11 S2 O10 115.9(7) . . ?
O11 S2 O12 114.5(7) . . ?
O10 S2 O12 113.7(7) . . ?
O11 S2 C118 105.3(11) . . ?
O10 S2 C118 103.2(8) . . ?
O12 S2 C118 101.9(11) . . ?
F3 C117 F1 107.0(15) . . ?
F3 C117 F2 104.9(18) . . ?
F1 C117 F2 101.6(18) . . ?
F3 C117 S1 115.7(16) . . ?
F1 C117 S1 115.1(14) . . ?
F2 C117 S1 111.1(14) . . ?
F4 C118 F5 109(2) . . ?
F4 C118 F6 107.4(19) . . ?
F5 C118 F6 103(2) . . ?
F4 C118 S2 115.1(19) . . ?
F5 C118 S2 112.0(18) . . ?
F6 C118 S2 110.2(15) . . ?
Cl1 C119 Cl2 101.7(8) . . ?
Cl1 C119 H11S 111.4 . . ?
Cl2 C119 H11S 111.4 . . ?
Cl1 C119 H11T 111.4 . . ?
Cl2 C119 H11T 111.4 . . ?
H11S C119 H11T 109.3 . . ?
Cl4 C120 Cl3 95.5(13) . . ?
Cl4 C120 H12T 112.6 . . ?
Cl3 C120 H12T 112.6 . . ?
Cl4 C120 H12U 112.6 . . ?
Cl3 C120 H12U 112.6 . . ?
H12T C120 H12U 110.1 . . ?
C127 C128 H12V 109.5 . . ?
C127 C128 H12W 109.5 . . ?
H12V C128 H12W 109.5 . . ?
C127 C128 H12$ 109.5 . . ?
H12V C128 H12$ 109.5 . . ?
H12W C128 H12$ 109.5 . . ?
C125 O14 C127 128(2) . . ?
C109 C135 H13I 109.5 . . ?
C109 C135 H13J 109.5 . . ?
H13I C135 H13J 109.5 . . ?
C109 C135 H13K 109.5 . . ?
H13I C135 H13K 109.5 . . ?
H13J C135 H13K 109.5 . . ?
C82 C85' H85D 109.5 . . ?
C82 C85' H85E 109.5 . . ?
H85D C85' H85E 109.5 . . ?
C82 C85' H85F 109.5 . . ?
H85D C85' H85F 109.5 . . ?
H85E C85' H85F 109.5 . . ?
C82 C83' H83D 109.5 . . ?
C82 C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C82 C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C109 C134 H13L 109.5 . . ?
C109 C134 H13M 109.5 . . ?
H13L C134 H13M 109.5 . . ?
C109 C134 H13N 109.5 . . ?
H13L C134 H13N 109.5 . . ?
H13M C134 H13N 109.5 . . ?
C109 C133 H13O 109.5 . . ?
C109 C133 H13P 109.5 . . ?
H13O C133 H13P 109.5 . . ?
C109 C133 H13Q 109.5 . . ?
H13O C133 H13Q 109.5 . . ?
H13P C133 H13Q 109.5 . . ?
C78 C79' H79D 109.5 . . ?
C78 C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C78 C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C78 C81' H81D 109.5 . . ?
C78 C81' H81E 109.5 . . ?
H81D C81' H81E 109.5 . . ?
C78 C81' H81F 109.5 . . ?
H81D C81' H81F 109.5 . . ?
H81E C81' H81F 109.5 . . ?
C82 C84' H84D 109.5 . . ?
C82 C84' H84E 109.5 . . ?
H84D C84' H84E 109.5 . . ?
C82 C84' H84F 109.5 . . ?
H84D C84' H84F 109.5 . . ?
H84E C84' H84F 109.5 . . ?
C78 C80' H80D 109.5 . . ?
C78 C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
C78 C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C47 C48' H48D 109.5 . . ?
C47 C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47 C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C47 C50' H50D 109.5 . . ?
C47 C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C47 C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C47 C49' H49D 109.5 . . ?
C47 C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
C47 C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C51 C53' H53D 109.5 . . ?
C51 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C51 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?
C51 C51' C52' 49(2) . . ?
C51 C51' H51A 109.5 . . ?
C52' C51' H51A 99.1 . . ?
C51 C51' H51B 109.5 . . ?
C52' C51' H51B 68.8 . . ?
H51A C51' H51B 109.5 . . ?
C51 C51' H51C 109.5 . . ?
C52' C51' H51C 149.6 . . ?
H51A C51' H51C 109.5 . . ?
H51B C51' H51C 109.5 . . ?
C51 C52' C51' 42.4(18) . . ?
C51 C52' H52D 109.5 . . ?
C51' C52' H52D 150.2 . . ?
C51 C52' H52E 109.5 . . ?
C51' C52' H52E 92.9 . . ?
H52D C52' H52E 109.5 . . ?
C51 C52' H52F 109.5 . . ?
C51' C52' H52F 79.6 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C55 C57' H57D 109.5 . . ?
C55 C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C55 C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C55 C58' H58D 109.5 . . ?
C55 C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C55 C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C55 C56' H56D 109.5 . . ?
C55 C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55 C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N2 1.965(8) . ?
Pt1 C1 1.979(13) . ?
Pt1 N1 1.988(9) . ?
Pt1 N3 2.015(9) . ?
Pt2 N5 1.959(9) . ?
Pt2 N6 1.979(10) . ?
Pt2 C10 2.017(13) . ?
Pt2 N4 2.019(9) . ?
O1 C9 1.191(12) . ?
O2 C9 1.351(13) . ?
O2 C19 1.419(11) . ?
O3 C18 1.391(12) . ?
O3 C34 1.429(12) . ?
O4 C18 1.194(12) . ?
O5 C27 1.423(11) . ?
O6 C41 1.409(13) . ?
N1 C63 1.341(13) . ?
N1 C67 1.347(12) . ?
N2 C68 1.328(12) . ?
N2 C72 1.365(13) . ?
N3 C77 1.323(12) . ?
N3 C73 1.393(13) . ?
N4 C90 1.334(13) . ?
N4 C94 1.383(14) . ?
N5 C99 1.326(13) . ?
N5 C95 1.364(14) . ?
N6 C104 1.304(13) . ?
N6 C100 1.383(13) . ?
C1 C2 1.228(14) . ?
C2 C3 1.393(15) . ?
C3 C4 1.372(14) . ?
C3 C8 1.397(15) . ?
C4 C5 1.382(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(14) . ?
C6 C9 1.463(14) . ?
C7 C8 1.409(15) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C10 C11 1.198(14) . ?
C11 C12 1.397(16) . ?
C12 C13 1.372(15) . ?
C12 C17 1.408(14) . ?
C13 C14 1.363(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(14) . ?
C15 C18 1.456(15) . ?
C16 C17 1.402(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 C24 1.358(13) . ?
C19 C20 1.362(14) . ?
C20 C21 1.398(13) . ?
C20 C46 1.571(13) . ?
C21 C22 1.371(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(14) . ?
C22 C47 1.548(15) . ?
C23 C24 1.407(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.527(14) . ?
C25 C26 1.545(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.380(14) . ?
C26 C27 1.396(14) . ?
C27 C28 1.380(14) . ?
C28 C29 1.406(13) . ?
C28 C32 1.495(13) . ?
C29 C30 1.399(14) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(14) . ?
C30 C51 1.530(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.505(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C38 1.395(14) . ?
C33 C34 1.407(14) . ?
C34 C35 1.359(15) . ?
C35 C36 1.356(16) . ?
C35 C39 1.525(15) . ?
C36 C37 1.393(16) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(16) . ?
C37 C55 1.541(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.535(15) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.367(16) . ?
C40 C41 1.377(16) . ?
C41 C42 1.383(15) . ?
C42 C43 1.380(15) . ?
C42 C46 1.480(14) . ?
C43 C44 1.362(17) . ?
C43 H43 0.9300 . ?
C44 C45 1.386(17) . ?
C44 C59 1.61(2) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C49 1.46(2) . ?
C47 C48' 1.49(3) . ?
C47 C48 1.51(3) . ?
C47 C50' 1.54(3) . ?
C47 C50 1.67(3) . ?
C47 C49' 1.76(3) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C51' 1.30(4) . ?
C51 C52' 1.45(5) . ?
C51 C54 1.48(3) . ?
C51 C53' 1.48(4) . ?
C51 C53 1.55(3) . ?
C51 C52 1.72(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C57' 1.50(4) . ?
C55 C58' 1.51(4) . ?
C55 C57 1.54(3) . ?
C55 C56' 1.55(4) . ?
C55 C58 1.56(3) . ?
C55 C56 1.56(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.546(17) . ?
C59 C61' 1.551(16) . ?
C59 C62 1.551(17) . ?
C59 C61 1.577(18) . ?
C59 C62' 1.580(17) . ?
C59 C60' 1.587(17) . ?
C60' H60A 0.9600 . ?
C60' H60B 0.9600 . ?
C60' H60C 0.9600 . ?
C60 H60D 0.9600 . ?
C60 H60E 0.9600 . ?
C60 H60F 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C61' H61D 0.9600 . ?
C61' H61E 0.9600 . ?
C61' H61F 0.9600 . ?
C62' H62A 0.9600 . ?
C62' H62B 0.9600 . ?
C62' H62C 0.9600 . ?
C62 H62D 0.9600 . ?
C62 H62E 0.9600 . ?
C62 H62F 0.9600 . ?
C63 C64 1.353(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.383(15) . ?
C64 H64 0.9300 . ?
C65 C66 1.381(14) . ?
C65 C78 1.500(16) . ?
C66 C67 1.402(14) . ?
C66 H66 0.9300 . ?
C67 C68 1.512(15) . ?
C68 C69 1.391(14) . ?
C69 C70 1.377(14) . ?
C69 H69 0.9300 . ?
C70 C71 1.398(14) . ?
C70 C82 1.550(15) . ?
C71 C72 1.363(13) . ?
C71 H71 0.9300 . ?
C72 C73 1.464(14) . ?
C73 C74 1.359(14) . ?
C74 C75 1.433(15) . ?
C74 H74 0.9300 . ?
C75 C76 1.412(16) . ?
C75 C86 1.500(17) . ?
C76 C77 1.329(15) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C79' 1.44(5) . ?
C78 C81 1.46(3) . ?
C78 C81' 1.50(3) . ?
C78 C80 1.54(3) . ?
C78 C79 1.61(3) . ?
C78 C80' 1.66(5) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C84 1.50(4) . ?
C82 C85' 1.52(3) . ?
C82 C83 1.55(3) . ?
C82 C85 1.58(3) . ?
C82 C83' 1.58(3) . ?
C82 C84' 1.66(3) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 C89 1.46(2) . ?
C86 C88 1.51(2) . ?
C86 C87 1.52(2) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C90 C91 1.399(17) . ?
C90 H90 0.9300 . ?
C91 C92 1.343(18) . ?
C91 H91 0.9300 . ?
C92 C93 1.409(16) . ?
C92 C105 1.536(19) . ?
C93 C94 1.392(16) . ?
C93 H93 0.9300 . ?
C94 C95 1.481(15) . ?
C95 C96 1.392(15) . ?
C96 C97 1.422(16) . ?
C96 H96 0.9300 . ?
C97 C98 1.410(15) . ?
C97 C109 1.567(16) . ?
C98 C99 1.342(15) . ?
C98 H98 0.9300 . ?
C99 C100 1.428(15) . ?
C100 C101 1.381(14) . ?
C101 C102 1.403(16) . ?
C101 H101 0.9300 . ?
C102 C103 1.406(15) . ?
C102 C113 1.553(16) . ?
C103 C104 1.346(15) . ?
C103 H103 0.9300 . ?
C104 H104 0.9300 . ?
C105 C106 1.511(17) . ?
C105 C108 1.51(2) . ?
C105 C107 1.54(2) . ?
C106 H10A 0.9600 . ?
C106 H10B 0.9600 . ?
C106 H10C 0.9600 . ?
C107 H10D 0.9600 . ?
C107 H10E 0.9600 . ?
C107 H10F 0.9600 . ?
C108 H10G 0.9600 . ?
C108 H10H 0.9600 . ?
C108 H10I 0.9600 . ?
C109 C110 1.33(3) . ?
C109 C133 1.40(3) . ?
C109 C135 1.53(3) . ?
C109 C111 1.62(3) . ?
C109 C134 1.71(3) . ?
C109 C112 1.72(3) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?
C112 H11I 0.9600 . ?
C113 C116 1.541(17) . ?
C113 C115 1.565(16) . ?
C113 C114 1.574(17) . ?
C114 H11J 0.9600 . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C115 H11M 0.9600 . ?
C115 H11N 0.9600 . ?
C115 H11O 0.9600 . ?
C116 H11P 0.9600 . ?
C116 H11Q 0.9600 . ?
C116 H11R 0.9600 . ?
O13 C123 1.383(17) . ?
O13 C121 1.406(17) . ?
C127 O14 1.402(16) . ?
C127 C128 1.58(2) . ?
C127 H12A 0.9700 . ?
C127 H12B 0.9700 . ?
O15 C131 1.452(18) . ?
O15 C129 1.531(18) . ?
C121 C122 1.484(18) . ?
C121 H12C 0.9700 . ?
C121 H12D 0.9700 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
C123 C124 1.469(18) . ?
C123 H12H 0.9700 . ?
C123 H12I 0.9700 . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
C126 C125 1.415(17) . ?
C126 H12M 0.9600 . ?
C126 H12N 0.9600 . ?
C126 H12O 0.9600 . ?
C125 O14 1.344(16) . ?
C125 H12P 0.9700 . ?
C125 H12Q 0.9700 . ?
C129 C130 1.569(18) . ?
C129 H12R 0.9700 . ?
C129 H12S 0.9700 . ?
C130 H13A 0.9600 . ?
C130 H13B 0.9600 . ?
C130 H13C 0.9600 . ?
C131 C132 1.538(18) . ?
C131 H13D 0.9700 . ?
C131 H13E 0.9700 . ?
C132 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C132 H13H 0.9600 . ?
S1 O9 1.379(10) . ?
S1 O7 1.393(9) . ?
S1 O8 1.460(13) . ?
S1 C117 1.72(2) . ?
S2 O11 1.420(10) . ?
S2 O10 1.431(8) . ?
S2 O12 1.448(11) . ?
S2 C118 1.75(2) . ?
C117 F3 1.314(19) . ?
C117 F1 1.328(17) . ?
C117 F2 1.37(2) . ?
C118 F4 1.33(3) . ?
C118 F5 1.34(3) . ?
C118 F6 1.347(18) . ?
Cl1 C119 1.723(12) . ?
Cl2 C119 1.814(12) . ?
C119 H11S 0.9700 . ?
C119 H11T 0.9700 . ?
Cl3 C120 1.785(14) . ?
Cl4 C120 1.760(14) . ?
C120 H12T 0.9700 . ?
C120 H12U 0.9700 . ?
C128 H12V 0.9600 . ?
C128 H12W 0.9600 . ?
C128 H12$ 0.9600 . ?
C135 H13I 0.9600 . ?
C135 H13J 0.9600 . ?
C135 H13K 0.9600 . ?
C85' H85D 0.9600 . ?
C85' H85E 0.9600 . ?
C85' H85F 0.9600 . ?
C83' H83D 0.9600 . ?
C83' H83E 0.9600 . ?
C83' H83F 0.9600 . ?
C134 H13L 0.9600 . ?
C134 H13M 0.9600 . ?
C134 H13N 0.9600 . ?
C133 H13O 0.9600 . ?
C133 H13P 0.9600 . ?
C133 H13Q 0.9600 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 0.9600 . ?
C81' H81D 0.9600 . ?
C81' H81E 0.9600 . ?
C81' H81F 0.9600 . ?
C84' H84D 0.9600 . ?
C84' H84E 0.9600 . ?
C84' H84F 0.9600 . ?
C80' H80D 0.9600 . ?
C80' H80E 0.9600 . ?
C80' H80F 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C53' H53D 0.9600 . ?
C53' H53E 0.9600 . ?
C53' H53F 0.9600 . ?
C51' C52' 1.93(6) . ?
C51' H51A 0.9600 . ?
C51' H51B 0.9600 . ?
C51' H51C 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?
C58' H58D 0.9600 . ?
C58' H58E 0.9600 . ?
C58' H58F 0.9600 . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
