#------------------------------------------------------------------------------
#$Date: 2017-02-02 18:56:00 +0200 (Thu, 02 Feb 2017) $
#$Revision: 191208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/51/1545194.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_1545194
loop_
_publ_author_name
'Sawada, Tomohisa'
'Yoshizawa, Michito'
'Sato, Sota'
'Fujita, Makoto'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Minimal nucleotide duplex formation in water through enclathration in
 self-assembled hosts
;
_journal_issue                   1
_journal_name_full               'Nature Chemistry'
_journal_page_first              53
_journal_paper_doi               10.1038/nchem.100
_journal_volume                  1
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C93.5 H186.96 N36.71 O45.36 P Pt6'
_chemical_formula_weight         3753.01
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.445(3)
_cell_length_b                   26.734(3)
_cell_length_c                   28.033(4)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      21.721
_cell_measurement_theta_min      2.265
_cell_volume                     17570(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_sigmaI/netI    0.1199
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            198100
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.840
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.7939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7403
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.767
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.028(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         39161
_refine_ls_number_restraints     868
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2065
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1321P)²+6.7833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2604
_reflns_number_gt                16363
_reflns_number_total             39161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.100-s2.cif
_cod_data_source_block           sawa49
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_original_formula_sum        'C93.50 H186.96 N36.71 O45.36 P Pt6'
_cod_database_code               1545194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.26476(3) 0.60236(3) 0.13266(2) 0.0728(2) Uani 1 1 d . . .
Pt2 Pt -0.51181(3) 0.16030(3) 0.14185(3) 0.0747(2) Uani 1 1 d . . .
Pt3 Pt 0.04310(3) 0.19203(3) 0.11645(2) 0.0781(2) Uani 1 1 d . A .
Pt4 Pt -0.26065(5) 0.59921(4) 0.37464(3) 0.1042(3) Uani 1 1 d . . .
Pt5 Pt -0.49858(4) 0.15940(4) 0.38378(3) 0.1081(3) Uani 1 1 d . . .
Pt6 Pt 0.05725(4) 0.19035(5) 0.35840(3) 0.1178(4) Uani 1 1 d . . .
N1A N -0.4419(6) 0.2037(5) 0.1397(4) 0.063(3) Uani 1 1 d U . .
N2A N -0.0329(5) 0.2271(5) 0.1184(5) 0.065(3) Uani 1 1 d U . .
N3A N -0.2585(6) 0.5255(4) 0.1327(4) 0.060(3) Uani 1 1 d U . .
N4A N -0.2400(5) 0.2702(4) 0.1354(4) 0.052(3) Uani 1 1 d U . .
N5A N -0.1960(5) 0.3491(5) 0.1305(4) 0.056(3) Uani 1 1 d U . .
N6A N -0.2956(5) 0.3435(5) 0.1398(4) 0.051(3) Uani 1 1 d U . .
C1A C -0.4439(6) 0.2529(6) 0.1411(6) 0.060(4) Uani 1 1 d U . .
H1AA H -0.4804 0.2682 0.1401 0.072 Uiso 1 1 calc R . .
C2A C -0.3970(6) 0.2839(7) 0.1440(6) 0.062(4) Uani 1 1 d U . .
H2AA H -0.4011 0.3188 0.1491 0.074 Uiso 1 1 calc R . .
C3A C -0.3421(6) 0.2615(6) 0.1391(6) 0.059(3) Uani 1 1 d U . .
C4A C -0.3415(8) 0.2113(6) 0.1362(7) 0.077(5) Uani 1 1 d U . .
H4AA H -0.3060 0.1946 0.1328 0.092 Uiso 1 1 calc R . .
C5A C -0.3915(7) 0.1828(7) 0.1381(6) 0.067(4) Uani 1 1 d U . .
H5AA H -0.3888 0.1474 0.1382 0.081 Uiso 1 1 calc R . .
C6A C -0.0814(7) 0.2004(7) 0.1248(6) 0.068(4) Uani 1 1 d U . .
H6AA H -0.0786 0.1650 0.1265 0.082 Uiso 1 1 calc R . .
C7A C -0.1343(7) 0.2217(7) 0.1290(6) 0.068(4) Uani 1 1 d U . .
H7AA H -0.1674 0.2014 0.1316 0.081 Uiso 1 1 calc R . .
C8A C -0.1389(6) 0.2732(6) 0.1294(5) 0.055(3) Uani 1 1 d U . .
C9A C -0.0887(7) 0.3016(7) 0.1237(6) 0.068(4) Uani 1 1 d U . .
H9AA H -0.0896 0.3371 0.1234 0.082 Uiso 1 1 calc R . .
C10A C -0.0369(7) 0.2752(7) 0.1185(6) 0.067(4) Uani 1 1 d U . .
H10A H -0.0028 0.2941 0.1149 0.080 Uiso 1 1 calc R . .
C11A C -0.2094(8) 0.5066(6) 0.1255(6) 0.067(4) Uani 1 1 d U . .
H11A H -0.1775 0.5273 0.1190 0.080 Uiso 1 1 calc R . .
C12A C -0.2033(8) 0.4518(6) 0.1274(6) 0.071(4) Uani 1 1 d U . .
H12A H -0.1667 0.4369 0.1249 0.086 Uiso 1 1 calc R . .
C13A C -0.2531(7) 0.4212(6) 0.1331(4) 0.055(3) Uani 1 1 d U . .
C14A C -0.3044(8) 0.4463(6) 0.1416(6) 0.066(4) Uani 1 1 d U . .
H14A H -0.3388 0.4286 0.1475 0.080 Uiso 1 1 calc R . .
C15A C -0.3029(8) 0.4967(7) 0.1409(6) 0.066(4) Uani 1 1 d U . .
H15A H -0.3379 0.5133 0.1471 0.079 Uiso 1 1 calc R . .
C16A C -0.2915(5) 0.2917(5) 0.1386(5) 0.045(3) Uani 1 1 d U . .
C17A C -0.1947(6) 0.2975(6) 0.1313(5) 0.052(3) Uani 1 1 d U . .
C18A C -0.2489(7) 0.3695(6) 0.1345(5) 0.053(3) Uani 1 1 d U . .
N1B N -0.4248(8) 0.2013(8) 0.3797(6) 0.100(5) Uani 1 1 d U . .
N2B N -0.2538(8) 0.5224(7) 0.3726(5) 0.095(5) Uani 1 1 d U . .
N3B N -0.0175(7) 0.2261(9) 0.3583(6) 0.111(6) Uani 1 1 d U A .
N4B N -0.2843(6) 0.3398(7) 0.3692(5) 0.081(4) Uani 1 1 d U . .
N5B N -0.1828(6) 0.3453(7) 0.3647(5) 0.076(3) Uani 1 1 d U . .
N6B N -0.2270(6) 0.2684(6) 0.3636(4) 0.074(3) Uani 1 1 d U . .
C1B C -0.3769(9) 0.1790(9) 0.3743(7) 0.093(5) Uani 1 1 d U . .
H1BA H -0.3763 0.1435 0.3732 0.112 Uiso 1 1 calc R . .
C2B C -0.3213(9) 0.2069(8) 0.3697(7) 0.093(5) Uani 1 1 d U . .
H2BA H -0.2852 0.1912 0.3662 0.112 Uiso 1 1 calc R . .
C3B C -0.3292(8) 0.2586(8) 0.3711(7) 0.083(5) Uani 1 1 d U . .
C4B C -0.3816(8) 0.2802(9) 0.3774(7) 0.088(5) Uani 1 1 d U . .
H4BA H -0.3845 0.3155 0.3800 0.106 Uiso 1 1 calc R . .
C5B C -0.4293(9) 0.2517(9) 0.3798(7) 0.092(5) Uani 1 1 d U . .
H5BA H -0.4658 0.2671 0.3815 0.110 Uiso 1 1 calc R . .
C6B C -0.2954(11) 0.4924(9) 0.3758(7) 0.106(6) Uani 1 1 d U . .
H6BA H -0.3317 0.5071 0.3812 0.127 Uiso 1 1 calc R . .
C7B C -0.2945(11) 0.4443(9) 0.3728(8) 0.105(6) Uani 1 1 d U . .
H7BA H -0.3280 0.4243 0.3732 0.127 Uiso 1 1 calc R . .
C8B C -0.2401(9) 0.4242(8) 0.3688(5) 0.082(4) Uani 1 1 d U . .
C9B C -0.1951(10) 0.4551(9) 0.3639(7) 0.100(6) Uani 1 1 d U . .
H9BA H -0.1583 0.4416 0.3581 0.120 Uiso 1 1 calc R . .
C10B C -0.2018(11) 0.5024(10) 0.3671(7) 0.104(6) Uani 1 1 d U . .
H10B H -0.1694 0.5237 0.3656 0.124 Uiso 1 1 calc R . .
C11B C -0.0257(10) 0.2749(11) 0.3583(8) 0.118(7) Uani 1 1 d U . .
H11B H 0.0069 0.2961 0.3564 0.142 Uiso 1 1 calc R A .
C12B C -0.0761(9) 0.2960(9) 0.3607(8) 0.108(7) Uani 1 1 d U A .
H12B H -0.0769 0.3315 0.3628 0.130 Uiso 1 1 calc R . .
C13B C -0.1259(8) 0.2729(8) 0.3605(6) 0.080(4) Uani 1 1 d U . .
C14B C -0.1209(9) 0.2209(9) 0.3600(7) 0.092(5) Uani 1 1 d U A .
H14B H -0.1545 0.2011 0.3609 0.111 Uiso 1 1 calc R . .
C15B C -0.0675(8) 0.1971(10) 0.3582(6) 0.097(5) Uani 1 1 d U . .
H15B H -0.0652 0.1617 0.3570 0.116 Uiso 1 1 calc R A .
C16B C -0.2761(9) 0.2886(9) 0.3657(7) 0.096(5) Uani 1 1 d U . .
C17B C -0.2353(9) 0.3670(8) 0.3668(6) 0.085(4) Uani 1 1 d U . .
C18B C -0.1806(8) 0.2979(8) 0.3620(6) 0.079(4) Uani 1 1 d U A .
N1C N -0.2589(7) 0.6011(6) 0.3023(4) 0.080(4) Uani 1 1 d U . .
C2C C -0.2176(9) 0.6014(10) 0.2771(6) 0.101(7) Uani 1 1 d U . .
H2CA H -0.1818 0.6020 0.2931 0.122 Uiso 1 1 calc R . .
C3C C -0.2154(9) 0.6009(10) 0.2295(6) 0.099(7) Uani 1 1 d U . .
H3CA H -0.1798 0.5990 0.2134 0.119 Uiso 1 1 calc R . .
N4C N -0.2646(6) 0.6031(4) 0.2048(4) 0.059(3) Uani 1 1 d U . .
C5C C -0.3107(9) 0.6052(9) 0.2300(7) 0.090(6) Uani 1 1 d U . .
H5CA H -0.3469 0.6077 0.2149 0.108 Uiso 1 1 calc R . .
C6C C -0.3067(9) 0.6035(10) 0.2807(6) 0.100(7) Uani 1 1 d U . .
H6CA H -0.3408 0.6043 0.2990 0.120 Uiso 1 1 calc R . .
N1D N 0.0577(7) 0.1916(8) 0.2866(5) 0.089(5) Uani 1 1 d U A .
C2D C 0.0449(11) 0.1505(11) 0.2638(7) 0.119(8) Uani 1 1 d U . .
H2DA H 0.0390 0.1203 0.2809 0.143 Uiso 1 1 calc R A .
C3D C 0.0396(9) 0.1509(9) 0.2121(6) 0.092(6) Uani 1 1 d U A .
H3DA H 0.0278 0.1215 0.1958 0.111 Uiso 1 1 calc R . .
N4D N 0.0510(6) 0.1918(7) 0.1879(4) 0.070(4) Uani 1 1 d U . .
C5D C 0.0667(11) 0.2282(10) 0.2120(7) 0.116(8) Uani 1 1 d U A .
H5DA H 0.0779 0.2576 0.1954 0.139 Uiso 1 1 calc R . .
C6D C 0.0689(11) 0.2292(11) 0.2616(8) 0.125(8) Uani 1 1 d U . .
H6DA H 0.0795 0.2594 0.2771 0.150 Uiso 1 1 calc R A .
N1E N -0.5050(6) 0.1599(8) 0.3118(6) 0.084(4) Uani 1 1 d U . .
C2E C -0.5323(11) 0.1949(12) 0.2913(8) 0.129(9) Uani 1 1 d U . .
H2EA H -0.5517 0.2202 0.3087 0.154 Uiso 1 1 calc R . .
C3E C -0.5319(11) 0.1936(12) 0.2397(9) 0.146(11) Uani 1 1 d U . .
H3EA H -0.5495 0.2208 0.2236 0.175 Uiso 1 1 calc R . .
N4E N -0.5098(6) 0.1590(6) 0.2135(5) 0.067(3) Uani 1 1 d U . .
C5E C -0.4853(10) 0.1234(9) 0.2362(7) 0.100(6) Uani 1 1 d U . .
H5EA H -0.4664 0.0973 0.2194 0.120 Uiso 1 1 calc R . .
C6E C -0.4869(13) 0.1236(9) 0.2886(8) 0.114(8) Uani 1 1 d U . .
H6EA H -0.4736 0.0949 0.3053 0.137 Uiso 1 1 calc R . .
N11 N -0.2669(7) 0.6038(5) 0.0602(4) 0.074(4) Uani 1 1 d DU . .
H11D H -0.2409 0.5813 0.0482 0.089 Uiso 1 1 calc R . .
H11E H -0.3026 0.5946 0.0497 0.089 Uiso 1 1 calc R . .
N12 N -0.2693(8) 0.6773(5) 0.1261(5) 0.091(5) Uani 1 1 d DU . .
H12D H -0.2954 0.6900 0.1474 0.109 Uiso 1 1 calc R . .
H12E H -0.2343 0.6914 0.1325 0.109 Uiso 1 1 calc R . .
C11 C -0.2537(9) 0.6530(6) 0.0433(5) 0.085(5) Uani 1 1 d DU . .
H11C H -0.2118 0.6588 0.0470 0.102 Uiso 1 1 calc R . .
C12 C -0.2866(8) 0.6891(7) 0.0777(6) 0.082(4) Uani 1 1 d DU . .
H12C H -0.3282 0.6817 0.0747 0.098 Uiso 1 1 calc R . .
C13 C -0.2779(10) 0.7452(7) 0.0670(8) 0.113(7) Uani 1 1 d DU . .
H13A H -0.2376 0.7543 0.0732 0.136 Uiso 1 1 calc R . .
H13B H -0.3021 0.7652 0.0887 0.136 Uiso 1 1 calc R . .
C14 C -0.2938(9) 0.7585(9) 0.0126(9) 0.123(7) Uani 1 1 d DU . .
H14C H -0.2840 0.7937 0.0053 0.148 Uiso 1 1 calc R . .
H14D H -0.3350 0.7535 0.0067 0.148 Uiso 1 1 calc R . .
C15 C -0.2555(12) 0.7199(9) -0.0206(8) 0.129(8) Uani 1 1 d DU . .
H15C H -0.2145 0.7264 -0.0148 0.155 Uiso 1 1 calc R . .
H15D H -0.2633 0.7267 -0.0547 0.155 Uiso 1 1 calc R . .
C16 C -0.2694(10) 0.6587(8) -0.0091(6) 0.102(6) Uani 1 1 d DU . .
H16A H -0.3102 0.6510 -0.0145 0.122 Uiso 1 1 calc R . .
H16B H -0.2458 0.6366 -0.0294 0.122 Uiso 1 1 calc R . .
N21 N -0.5170(6) 0.1584(5) 0.0710(4) 0.069(4) Uani 1 1 d U . .
H21B H -0.5103 0.1897 0.0585 0.082 Uiso 1 1 calc R . .
H21C H -0.4904 0.1367 0.0587 0.082 Uiso 1 1 calc R . .
N22 N -0.5827(6) 0.1183(6) 0.1379(6) 0.086(4) Uani 1 1 d U . .
H22B H -0.5796 0.0915 0.1583 0.103 Uiso 1 1 calc R . .
H22C H -0.6138 0.1370 0.1470 0.103 Uiso 1 1 calc R . .
C21 C -0.5756(8) 0.1414(8) 0.0583(7) 0.087(5) Uani 1 1 d U . .
H21A H -0.6026 0.1696 0.0645 0.104 Uiso 1 1 calc R . .
C22 C -0.5907(7) 0.1005(8) 0.0892(7) 0.081(4) Uani 1 1 d U . .
H22A H -0.5645 0.0717 0.0831 0.097 Uiso 1 1 calc R . .
C23 C -0.6550(8) 0.0828(9) 0.0821(8) 0.106(6) Uani 1 1 d U . .
H23A H -0.6644 0.0553 0.1043 0.127 Uiso 1 1 calc R . .
H23B H -0.6817 0.1109 0.0879 0.127 Uiso 1 1 calc R . .
C24 C -0.6589(10) 0.0651(10) 0.0305(9) 0.122(7) Uani 1 1 d U . .
H24A H -0.6979 0.0529 0.0238 0.146 Uiso 1 1 calc R . .
H24B H -0.6320 0.0370 0.0254 0.146 Uiso 1 1 calc R . .
C25 C -0.6439(11) 0.1092(12) -0.0045(9) 0.129(8) Uani 1 1 d U . .
H25A H -0.6701 0.1375 0.0014 0.155 Uiso 1 1 calc R . .
H25B H -0.6497 0.0979 -0.0378 0.155 Uiso 1 1 calc R . .
C26 C -0.5780(10) 0.1283(10) 0.0018(8) 0.112(7) Uani 1 1 d U . .
H26A H -0.5702 0.1582 -0.0179 0.135 Uiso 1 1 calc R . .
H26B H -0.5504 0.1016 -0.0065 0.135 Uiso 1 1 calc R . .
N31 N 0.0369(6) 0.1876(6) 0.0460(4) 0.076(4) Uani 1 1 d U . .
H31B H 0.0001 0.1796 0.0376 0.091 Uiso 1 1 calc R A .
H31C H 0.0456 0.2181 0.0326 0.091 Uiso 1 1 calc R . .
N32 N 0.1192(6) 0.1558(8) 0.1052(5) 0.097(6) Uani 1 1 d U . .
H32B H 0.1472 0.1691 0.1244 0.116 Uiso 1 1 calc R A .
H32C H 0.1156 0.1223 0.1122 0.116 Uiso 1 1 calc R . .
C31 C 0.0762(7) 0.1494(9) 0.0277(6) 0.080(5) Uani 1 1 d U A .
H31A H 0.0628 0.1152 0.0367 0.096 Uiso 1 1 calc R . .
C32 C 0.1343(7) 0.1625(9) 0.0540(5) 0.081(5) Uani 1 1 d U A .
H32A H 0.1461 0.1978 0.0474 0.097 Uiso 1 1 calc R . .
C33 C 0.1803(8) 0.1272(10) 0.0418(6) 0.107(8) Uani 1 1 d U . .
H33A H 0.1716 0.0936 0.0547 0.129 Uiso 1 1 calc R A .
H33B H 0.2169 0.1387 0.0556 0.129 Uiso 1 1 calc R . .
C34 C 0.1850(9) 0.1248(10) -0.0171(6) 0.100(7) Uani 1 1 d U A .
H34A H 0.2018 0.1566 -0.0285 0.120 Uiso 1 1 calc R . .
H34B H 0.2116 0.0976 -0.0258 0.120 Uiso 1 1 calc R . .
C35 C 0.1344(8) 0.1172(10) -0.0408(7) 0.105(8) Uani 1 1 d U . .
H35A H 0.1220 0.0822 -0.0358 0.126 Uiso 1 1 calc R A .
H35B H 0.1408 0.1219 -0.0755 0.126 Uiso 1 1 calc R . .
C36 C 0.0863(8) 0.1527(8) -0.0245(6) 0.083(5) Uani 1 1 d U A .
H36A H 0.0965 0.1875 -0.0329 0.100 Uiso 1 1 calc R . .
H36B H 0.0507 0.1441 -0.0416 0.100 Uiso 1 1 calc R . .
N41 N -0.2623(11) 0.5962(8) 0.4497(5) 0.139(7) Uani 1 1 d U . .
H41B H -0.2858 0.5710 0.4602 0.167 Uiso 1 1 calc R . .
H41C H -0.2263 0.5914 0.4619 0.167 Uiso 1 1 calc R . .
N42 N -0.2753(11) 0.6741(7) 0.3812(6) 0.136(7) Uani 1 1 d U . .
H42B H -0.2516 0.6912 0.3606 0.164 Uiso 1 1 calc R . .
H42C H -0.3124 0.6809 0.3726 0.164 Uiso 1 1 calc R . .
C41 C -0.2846(15) 0.6451(12) 0.4629(8) 0.149(7) Uani 1 1 d DU . .
H41A H -0.3271 0.6430 0.4607 0.179 Uiso 1 1 calc R . .
C42 C -0.2651(15) 0.6922(11) 0.4315(9) 0.155(7) Uani 1 1 d DU . .
H42A H -0.2226 0.6932 0.4348 0.186 Uiso 1 1 calc R . .
C43 C -0.2826(16) 0.7370(12) 0.4458(11) 0.179(9) Uani 1 1 d U . .
H43A H -0.3239 0.7397 0.4390 0.215 Uiso 1 1 calc R . .
H43B H -0.2630 0.7626 0.4261 0.215 Uiso 1 1 calc R . .
C44 C -0.2731(19) 0.7501(15) 0.4983(12) 0.208(11) Uani 1 1 d DU . .
H44A H -0.2952 0.7803 0.5067 0.250 Uiso 1 1 calc R . .
H44B H -0.2322 0.7571 0.5040 0.250 Uiso 1 1 calc R . .
C45 C -0.2934(16) 0.7035(12) 0.5310(11) 0.192(10) Uani 1 1 d DU . .
H45A H -0.2816 0.7099 0.5644 0.230 Uiso 1 1 calc R . .
H45B H -0.3356 0.7018 0.5305 0.230 Uiso 1 1 calc R . .
C46 C -0.2697(16) 0.6528(12) 0.5156(8) 0.178(9) Uani 1 1 d DU . .
H46A H -0.2867 0.6258 0.5351 0.213 Uiso 1 1 calc R . .
H46B H -0.2278 0.6521 0.5199 0.213 Uiso 1 1 calc R . .
N51 N -0.4935(8) 0.1605(9) 0.4569(5) 0.129(8) Uani 1 1 d U . .
H51B H -0.4573 0.1519 0.4667 0.155 Uiso 1 1 calc R . .
H51C H -0.5016 0.1920 0.4683 0.155 Uiso 1 1 calc R . .
N52 N -0.5727(6) 0.1220(9) 0.3918(6) 0.122(7) Uani 1 1 d U . .
H52B H -0.6006 0.1355 0.3727 0.146 Uiso 1 1 calc R . .
H52C H -0.5682 0.0888 0.3840 0.146 Uiso 1 1 calc R . .
C51 C -0.5371(9) 0.1226(9) 0.4756(7) 0.093(6) Uani 1 1 d U . .
H51A H -0.5213 0.0884 0.4695 0.112 Uiso 1 1 calc R . .
C52 C -0.5889(9) 0.1278(9) 0.4466(7) 0.098(6) Uani 1 1 d U . .
H52A H -0.6065 0.1614 0.4522 0.118 Uiso 1 1 calc R . .
C53 C -0.6320(10) 0.0864(9) 0.4593(7) 0.107(7) Uani 1 1 d U . .
H53A H -0.6154 0.0531 0.4526 0.129 Uiso 1 1 calc R . .
H53B H -0.6671 0.0902 0.4400 0.129 Uiso 1 1 calc R . .
C54 C -0.6462(11) 0.091(2) 0.5128(9) 0.23(2) Uani 1 1 d DU . .
H54A H -0.6721 0.0638 0.5226 0.280 Uiso 1 1 calc R . .
H54B H -0.6655 0.1234 0.5190 0.280 Uiso 1 1 calc R . .
C55 C -0.5874(12) 0.0881(12) 0.5430(8) 0.166(13) Uani 1 1 d DU . .
H55A H -0.5963 0.0917 0.5774 0.199 Uiso 1 1 calc R . .
H55B H -0.5701 0.0547 0.5383 0.199 Uiso 1 1 calc R . .
C56 C -0.5437(11) 0.1283(11) 0.5289(7) 0.136(10) Uani 1 1 d DU . .
H56A H -0.5578 0.1621 0.5371 0.163 Uiso 1 1 calc R . .
H56B H -0.5068 0.1226 0.5453 0.163 Uiso 1 1 calc R . .
N61 N 0.0535(18) 0.207(2) 0.4319(15) 0.128(15) Uani 0.51 1 d PU A 1
H61A H 0.0477 0.2403 0.4374 0.154 Uiso 0.51 1 calc PR A 1
H61B H 0.0257 0.1885 0.4472 0.154 Uiso 0.51 1 calc PR A 1
N62 N 0.131(2) 0.168(2) 0.3609(15) 0.130(16) Uani 0.51 1 d PU A 1
H62A H 0.1378 0.1433 0.3386 0.157 Uiso 0.51 1 calc PR A 1
H62B H 0.1568 0.1933 0.3578 0.157 Uiso 0.51 1 calc PR A 1
C61 C 0.112(2) 0.1908(18) 0.4459(13) 0.126(12) Uani 0.51 1 d PDU A 1
H61C H 0.1394 0.2191 0.4429 0.152 Uiso 0.51 1 calc PR A 1
C62 C 0.1286(19) 0.147(2) 0.4122(12) 0.123(13) Uani 0.51 1 d PDU A 1
H62C H 0.0967 0.1220 0.4132 0.148 Uiso 0.51 1 calc PR A 1
C63 C 0.184(2) 0.118(2) 0.4247(14) 0.148(15) Uani 0.51 1 d PDU A 1
H63A H 0.2168 0.1412 0.4221 0.177 Uiso 0.51 1 calc PR A 1
H63B H 0.1895 0.0908 0.4014 0.177 Uiso 0.51 1 calc PR A 1
C64 C 0.182(3) 0.095(2) 0.4782(15) 0.167(16) Uani 0.51 1 d PDU A 1
H64A H 0.2179 0.0781 0.4868 0.201 Uiso 0.51 1 calc PR A 1
H64B H 0.1497 0.0712 0.4821 0.201 Uiso 0.51 1 calc PR A 1
C65 C 0.172(2) 0.147(2) 0.5099(14) 0.165(16) Uani 0.51 1 d PDU A 1
H65A H 0.2025 0.1713 0.5025 0.197 Uiso 0.51 1 calc PR A 1
H65B H 0.1739 0.1391 0.5443 0.197 Uiso 0.51 1 calc PR A 1
C66 C 0.107(2) 0.173(2) 0.4976(12) 0.147(15) Uani 0.51 1 d PDU A 1
H66A H 0.0764 0.1487 0.5014 0.176 Uiso 0.51 1 calc PR A 1
H66B H 0.1000 0.2021 0.5190 0.176 Uiso 0.51 1 calc PR A 1
N71 N 0.0651(15) 0.1760(14) 0.4322(10) 0.078(9) Uani 0.49 1 d PDU A 2
H71A H 0.0547 0.2043 0.4486 0.093 Uiso 0.49 1 calc PR A 2
H71B H 0.0398 0.1511 0.4403 0.093 Uiso 0.49 1 calc PR A 2
N72 N 0.134(2) 0.1412(18) 0.3614(10) 0.096(13) Uani 0.49 1 d PDU A 2
H72A H 0.1289 0.1140 0.3417 0.116 Uiso 0.49 1 calc PR A 2
H72B H 0.1655 0.1586 0.3508 0.116 Uiso 0.49 1 calc PR A 2
C71 C 0.1212(17) 0.1613(17) 0.4476(11) 0.114(11) Uani 0.49 1 d PDU A 2
H71C H 0.1467 0.1912 0.4497 0.136 Uiso 0.49 1 calc PR A 2
C72 C 0.1437(19) 0.1244(18) 0.4093(10) 0.110(12) Uani 0.49 1 d PDU A 2
H72C H 0.1156 0.0964 0.4119 0.132 Uiso 0.49 1 calc PR A 2
C73 C 0.2006(19) 0.097(2) 0.4193(13) 0.140(14) Uani 0.49 1 d PDU A 2
H73A H 0.2316 0.1218 0.4226 0.169 Uiso 0.49 1 calc PR A 2
H73B H 0.2099 0.0750 0.3919 0.169 Uiso 0.49 1 calc PR A 2
C74 C 0.197(2) 0.0633(19) 0.4676(15) 0.158(16) Uani 0.49 1 d PDU A 2
H74A H 0.2342 0.0477 0.4754 0.190 Uiso 0.49 1 calc PR A 2
H74B H 0.1674 0.0371 0.4653 0.190 Uiso 0.49 1 calc PR A 2
C75 C 0.180(2) 0.107(2) 0.5067(14) 0.159(16) Uani 0.49 1 d PDU A 2
H75A H 0.2100 0.1332 0.5068 0.191 Uiso 0.49 1 calc PR A 2
H75B H 0.1784 0.0923 0.5389 0.191 Uiso 0.49 1 calc PR A 2
C76 C 0.116(2) 0.136(2) 0.4964(12) 0.142(14) Uani 0.49 1 d PDU A 2
H76A H 0.0850 0.1113 0.4963 0.170 Uiso 0.49 1 calc PR A 2
H76B H 0.1085 0.1612 0.5214 0.170 Uiso 0.49 1 calc PR A 2
N1K N -0.363(3) 0.301(3) 0.260(5) 0.17(4) Uiso 0.21 1 d PDU B 2
O2K O -0.412(4) 0.279(4) 0.264(5) 0.20(4) Uiso 0.21 1 d PDU B 2
O3K O -0.320(4) 0.274(3) 0.252(5) 0.19(4) Uiso 0.21 1 d PDU B 2
O4K O -0.361(4) 0.348(3) 0.254(4) 0.17(4) Uiso 0.21 1 d PDU B 2
O1W O -0.223(4) 0.419(4) 0.251(5) 0.15(4) Uiso 0.21 1 d P C 2
O2W O -0.127(2) 0.308(2) 0.237(2) 0.085(17) Uiso 0.21 1 d P D 2
O1V O -0.237(2) 0.4874(19) 0.250(2) 0.100(17) Uiso 0.29 1 d P E 2
O2V O -0.240(2) 0.315(2) 0.249(2) 0.123(17) Uiso 0.29 1 d P F 2
O3V O -0.435(2) 0.4306(18) 0.3126(17) 0.099(14) Uiso 0.29 1 d P G 2
O4V O -0.0203(17) 0.3343(14) 0.2476(15) 0.077(11) Uiso 0.29 1 d P H 2
O5V O -0.306(4) 0.144(3) 0.263(3) 0.18(3) Uiso 0.29 1 d P I 2
O6V O 0.909(2) 0.655(2) -0.016(2) 0.099(16) Uiso 0.29 1 d P J 2
O201 O -0.214(4) 0.165(4) 0.304(4) 0.17(3) Uiso 0.22 1 d P K 2
O202 O 0.4329(17) 0.5935(15) 0.4037(14) 0.045(10) Uiso 0.22 1 d P L 2
O203 O 0.194(2) 0.4337(19) 0.5935(19) 0.072(15) Uiso 0.22 1 d P M 2
O204 O 0.515(3) 0.596(3) 0.562(2) 0.11(2) Uiso 0.22 1 d P N 2
O205 O 0.413(3) 0.494(3) 0.458(2) 0.095(19) Uiso 0.22 1 d P O 2
O301 O 0.3224(15) 0.4655(13) 0.4960(12) 0.056(9) Uiso 0.28 1 d P P 2
O302 O 0.411(2) 0.531(2) 0.4638(19) 0.096(15) Uiso 0.28 1 d P O 2
O303 O 0.372(4) 0.482(4) 0.618(4) 0.10(3) Uiso 0.14 1 d P Q 2
O304 O 0.2829(17) 0.3756(15) 0.6382(15) 0.076(11) Uiso 0.28 1 d P R 2
O1S O -0.3878(15) 0.2114(13) 0.2611(14) 0.138(12) Uiso 0.50 1 d P S 1
O2S O -0.450(2) 0.3058(17) 0.2597(17) 0.175(16) Uiso 0.50 1 d P T 1
N6X N -0.3271(14) 0.3210(12) 0.2565(9) 0.099(9) Uani 0.50 1 d PDU U 1
H6XA H -0.3640 0.3182 0.2611 0.119 Uiso 0.50 1 calc PR U 1
H6XB H -0.3058 0.2941 0.2535 0.119 Uiso 0.50 1 calc PR U 1
N1X N -0.3328(11) 0.4082(12) 0.2583(6) 0.107(8) Uani 0.50 1 d PDU U 1
C2X C -0.3111(14) 0.4542(12) 0.2576(8) 0.097(8) Uani 0.50 1 d PDU U 1
H2XA H -0.3371 0.4814 0.2599 0.117 Uiso 0.50 1 calc PR U 1
N3X N -0.2557(14) 0.4652(11) 0.2538(8) 0.090(7) Uani 0.50 1 d PDU U 1
C4X C -0.2217(9) 0.4243(11) 0.2506(16) 0.094(8) Uani 0.50 1 d PDU U 1
C5X C -0.2429(11) 0.3759(10) 0.2506(9) 0.087(6) Uani 0.50 1 d PDU U 1
C6X C -0.3024(13) 0.3676(11) 0.2540(11) 0.095(8) Uani 0.50 1 d PDU U 1
N7X N -0.1978(13) 0.3429(10) 0.2486(9) 0.098(7) Uani 0.50 1 d PDU U 1
C8X C -0.1509(13) 0.3713(9) 0.2448(14) 0.111(9) Uani 0.50 1 d PDU U 1
H8XA H -0.1135 0.3583 0.2405 0.133 Uiso 0.50 1 calc PR U 1
N9X N -0.1630(10) 0.4209(9) 0.2477(11) 0.109(8) Uani 0.50 1 d PDU U 1
N1Y N -0.2143(10) 0.1572(9) 0.2492(10) 0.099(8) Uani 0.50 1 d PDU V 1
C2Y C -0.2238(10) 0.2087(10) 0.2485(5) 0.084(7) Uani 0.50 1 d PDU V 1
O2Y O -0.2723(9) 0.2249(10) 0.2499(7) 0.095(7) Uani 0.50 1 d PDU V 1
N3Y N -0.1757(9) 0.2354(9) 0.2483(9) 0.081(6) Uani 0.50 1 d PDU V 1
H3YA H -0.1797 0.2681 0.2509 0.098 Uiso 0.50 1 calc PR V 1
C4Y C -0.1194(10) 0.2178(12) 0.2445(11) 0.086(7) Uani 0.50 1 d PDU V 1
O4Y O -0.0785(9) 0.2469(11) 0.2423(7) 0.102(8) Uani 0.50 1 d PDU V 1
C5Y C -0.1131(12) 0.1666(11) 0.2444(11) 0.093(8) Uani 0.50 1 d PDU V 1
H5YA H -0.0767 0.1512 0.2426 0.111 Uiso 0.50 1 calc PR V 1
C6Y C -0.1621(13) 0.1390(12) 0.2469(14) 0.114(9) Uani 0.50 1 d PDU V 1
H6YA H -0.1582 0.1037 0.2471 0.137 Uiso 0.50 1 calc PR V 1
O1RY O -0.2712(18) 0.0961(14) 0.2812(11) 0.166(14) Uiso 0.50 1 d PDU V 1
C1RY C -0.261(2) 0.1230(16) 0.2384(15) 0.20(2) Uiso 0.50 1 d PDU V 1
H1RA H -0.2958 0.1434 0.2311 0.236 Uiso 0.50 1 calc PR V 1
C2RY C -0.248(3) 0.0905(18) 0.1960(13) 0.23(2) Uiso 0.50 1 d PDU V 1
H2RA H -0.2081 0.0810 0.2034 0.276 Uiso 0.50 1 calc PR V 1
O2RY O -0.2401(19) 0.1146(15) 0.1499(12) 0.179(16) Uiso 0.50 1 d PDU V 1
H2RD H -0.2151 0.1370 0.1524 0.268 Uiso 0.50 1 calc PR V 1
C3RY C -0.279(2) 0.0437(15) 0.2126(15) 0.19(2) Uiso 0.50 1 d PDU V 1
H3RA H -0.2630 0.0126 0.1978 0.231 Uiso 0.50 1 calc PR V 1
O3RY O -0.335(2) 0.055(3) 0.196(2) 0.33(4) Uiso 0.50 1 d PDU V 1
H3RD H -0.3435 0.0360 0.1734 0.489 Uiso 0.50 1 calc PR V 1
C4RY C -0.2699(17) 0.0452(16) 0.2681(15) 0.23(2) Uiso 0.50 1 d PDU V 1
H4RA H -0.3037 0.0287 0.2831 0.280 Uiso 0.50 1 calc PR V 1
C5RY C -0.221(3) 0.041(3) 0.3032(19) 0.33(4) Uiso 0.50 1 d PDU V 1
H5RA H -0.2010 0.0735 0.3092 0.402 Uiso 0.50 1 calc PR V 1
H5RB H -0.2306 0.0244 0.3335 0.402 Uiso 0.50 1 calc PR V 1
P2 P -0.1303(9) -0.0232(8) 0.2611(7) 0.178(7) Uani 0.50 1 d PDU V .
O21P O -0.1429(19) -0.0614(14) 0.2210(11) 0.178(16) Uiso 0.50 1 d PDU . .
O22P O -0.1274(12) -0.0483(11) 0.3101(8) 0.107(9) Uiso 0.50 1 d PDU . .
O23P O -0.083(2) 0.0099(18) 0.2451(15) 0.26(2) Uiso 0.50 1 d PDU . .
O24P O -0.1917(14) 0.0093(15) 0.2688(16) 0.168(13) Uiso 0.50 1 d PDU . .
P1 P 0.0442(15) 0.4020(11) 0.1484(11) 0.272(12) Uani 0.50 1 d PDU . .
O11P O 0.084(4) 0.4476(18) 0.157(2) 0.45(4) Uiso 0.50 1 d PDU . .
O12P O 0.0415(17) 0.3929(14) 0.0936(11) 0.159(13) Uiso 0.50 1 d PDU . .
O13P O 0.0763(18) 0.3567(15) 0.1733(12) 0.202(18) Uiso 0.50 1 d PDU . .
O14P O -0.011(2) 0.418(2) 0.1805(19) 0.237(18) Uiso 0.50 1 d PDU U .
O1RX O -0.1075(14) 0.4675(15) 0.1987(9) 0.214(18) Uiso 0.50 1 d PDU U .
C1RX C -0.1236(11) 0.4640(10) 0.2479(11) 0.153(18) Uiso 0.50 1 d PDU . .
H1RB H -0.1438 0.4951 0.2584 0.184 Uiso 0.50 1 calc PR U 1
C2RX C -0.0678(13) 0.4580(16) 0.2742(10) 0.152(18) Uiso 0.50 1 d PDU U .
H2RB H -0.0490 0.4276 0.2607 0.183 Uiso 0.50 1 calc PR . .
O2RX O -0.0751(16) 0.4486(16) 0.3240(10) 0.171(15) Uiso 0.50 1 d PDU . .
H2RC H -0.0886 0.4198 0.3278 0.256 Uiso 0.50 1 calc PR U .
C3RX C -0.0385(14) 0.5028(16) 0.2513(14) 0.173(19) Uiso 0.50 1 d PDU . .
H3RB H 0.0039 0.5026 0.2553 0.208 Uiso 0.50 1 calc PR U .
O3RX O -0.066(3) 0.540(2) 0.2798(18) 0.32(4) Uiso 0.50 1 d PDU U .
H3RC H -0.0781 0.5271 0.3053 0.483 Uiso 0.50 1 calc PR . .
C4RX C -0.0580(18) 0.4969(17) 0.1983(12) 0.171(19) Uiso 0.50 1 d PDU U .
H4RB H -0.0697 0.5309 0.1871 0.205 Uiso 0.50 1 calc PR . .
C5RX C -0.037(2) 0.469(2) 0.1544(17) 0.18(2) Uiso 0.50 1 d PDU . .
H5RC H -0.0074 0.4875 0.1371 0.213 Uiso 0.50 1 calc PR U .
H5RD H -0.0690 0.4607 0.1324 0.213 Uiso 0.50 1 calc PR . .
N1N N 0.5535(17) 0.7244(16) 0.0309(15) 0.069(9) Uiso 0.50 1 d P W 1
O2N O 0.5637(15) 0.6833(14) 0.0105(13) 0.119(11) Uiso 0.50 1 d P W 1
O3N O 0.5332(15) 0.7539(14) 0.0137(12) 0.114(11) Uiso 0.50 1 d P W 1
O4N O 0.5678(18) 0.7248(17) 0.0840(12) 0.105(13) Uiso 0.50 1 d P W 1
N1M N 0.561(2) 0.7151(16) 0.0457(13) 0.12(2) Uiso 0.50 1 d PDU X 2
O2M O 0.573(2) 0.6679(15) 0.0521(17) 0.184(17) Uiso 0.50 1 d PDU X 2
O3M O 0.563(3) 0.733(2) 0.0028(14) 0.26(3) Uiso 0.50 1 d PDU X 2
O4M O 0.567(3) 0.7435(17) 0.0808(15) 0.17(3) Uiso 0.50 1 d PDU X 2
N5N N 0.9072(8) 0.6895(9) 0.0097(7) 0.051(6) Uiso 0.50 1 d PD . .
O6N O 0.9016(10) 0.7163(8) 0.0443(8) 0.083(7) Uiso 0.50 1 d PD J .
O7N O 0.9145(19) 0.7076(15) -0.0301(9) 0.184(18) Uiso 0.50 1 d PD J .
O8N O 0.907(2) 0.6426(9) 0.0124(15) 0.18(2) Uiso 0.50 1 d PD J .
N9N N 0.5438(19) 0.7155(12) 0.4836(11) 0.134(15) Uiso 0.50 1 d PD . .
O10N O 0.5395(17) 0.7346(13) 0.5249(10) 0.155(14) Uiso 0.50 1 d PD . .
O11N O 0.5485(11) 0.7392(9) 0.4469(9) 0.097(8) Uiso 0.50 1 d PD . .
O12N O 0.565(2) 0.6705(11) 0.4810(13) 0.174(17) Uiso 0.50 1 d PD . .
N13N N 0.1035(14) 0.3006(11) 0.4694(10) 0.091(10) Uiso 0.50 1 d PD . .
O14N O 0.1027(18) 0.2960(14) 0.4231(10) 0.164(15) Uiso 0.50 1 d PD . .
O15N O 0.1122(15) 0.3420(11) 0.4868(11) 0.129(11) Uiso 0.50 1 d PD . .
O16N O 0.0746(15) 0.2695(12) 0.4916(11) 0.139(13) Uiso 0.50 1 d PD . .
N21N N -0.2307(18) 0.721(2) 0.2819(16) 0.24(3) Uiso 0.50 1 d PD Y 1
O22N O -0.2042(19) 0.719(2) 0.2421(16) 0.22(2) Uiso 0.50 1 d PD Y 1
O23N O -0.2844(16) 0.7220(18) 0.2799(16) 0.180(17) Uiso 0.50 1 d PD Y 1
O24N O -0.207(2) 0.744(2) 0.3170(16) 0.25(3) Uiso 0.50 1 d PD Y 1
O14 O -0.484(3) 0.665(2) 0.325(2) 0.23(2) Uiso 0.50 1 d P Z 1
O111 O -0.463(3) 0.676(3) 0.219(3) 0.14(2) Uiso 0.25 1 d P A 1
O107 O -0.400(3) 0.690(3) 0.266(3) 0.15(3) Uiso 0.25 1 d P B 1
O105 O -0.350(3) 0.728(3) 0.270(3) 0.15(3) Uiso 0.25 1 d P C 2
O110 O -0.463(4) 0.652(4) 0.272(4) 0.20(4) Uiso 0.25 1 d P D 2
O101 O 0.897(2) 0.622(2) 0.375(2) 0.095(16) Uiso 0.25 1 d P E 1
O102 O 0.891(2) 0.665(2) 0.3442(19) 0.085(14) Uiso 0.25 1 d P F 2
O122 O 0.917(5) 0.584(4) 0.410(4) 0.22(4) Uiso 0.25 1 d P G 2
O112 O -0.490(4) 0.021(2) 0.150(3) 0.15(3) Uiso 0.25 1 d P . 1
O115 O -0.402(2) 0.0591(16) 0.1305(17) 0.066(12) Uiso 0.25 1 d P H 1
O123 O -0.437(3) 0.049(2) 0.130(2) 0.097(17) Uiso 0.25 1 d P I 2
O11 O -0.3375(15) 0.7216(12) 0.2050(13) 0.115(10) Uiso 0.50 1 d P J 1
O104 O -0.386(5) 0.697(4) 0.186(4) 0.18(4) Uiso 0.25 1 d P K 2
O121 O -0.363(3) 0.715(2) 0.176(2) 0.091(18) Uiso 0.25 1 d P K 2
O12 O -0.286(3) 0.498(2) -0.022(2) 0.22(2) Uiso 0.50 1 d P L 1
O24 O -0.355(2) 0.5381(17) 0.0251(16) 0.171(16) Uiso 0.50 1 d P M 1
O23 O -0.307(3) 0.506(2) 0.011(2) 0.20(2) Uiso 0.50 1 d P N 2
O113 O -0.486(6) 0.567(4) 0.276(4) 0.23(5) Uiso 0.25 1 d P O 1
O117 O -0.445(4) 0.545(3) 0.306(3) 0.15(3) Uiso 0.25 1 d P P 2
O19 O 0.6029(18) 0.0450(16) 0.3534(16) 0.164(15) Uiso 0.50 1 d P Q 1
O116 O 0.566(3) -0.014(3) 0.364(2) 0.13(2) Uiso 0.25 1 d P R 2
O29 O 0.3332(17) 0.1836(16) 0.3497(15) 0.153(13) Uiso 0.50 1 d P S 1
O108 O 0.331(3) 0.140(2) 0.334(2) 0.111(19) Uiso 0.25 1 d P T 2
O1 O 0.6768(10) 0.8219(8) 0.1740(8) 0.174(8) Uiso 1 1 d . . .
O2 O 0.7984(9) 0.7999(8) 0.1690(7) 0.165(7) Uiso 1 1 d . . .
O3 O 0.1478(11) 0.2938(10) 0.1327(9) 0.207(10) Uiso 1 1 d D . .
O4 O 0.6868(11) 1.0544(10) 0.9927(9) 0.185(9) Uiso 1 1 d . . .
O5 O 0.5885(10) 1.0165(9) 0.9430(8) 0.178(8) Uiso 1 1 d . . .
O6 O 0.9103(11) 0.9448(10) 0.1288(9) 0.204(10) Uiso 1 1 d . . .
O13 O -0.3914(17) 0.7014(16) 0.3613(15) 0.155(14) Uiso 0.50 1 d P . .
O15 O -0.1481(13) 0.0941(12) 0.1010(11) 0.118(10) Uiso 0.50 1 d P . .
O16 O 0.0624(17) 0.9235(14) 0.1631(14) 0.149(13) Uiso 0.50 1 d P . .
O17 O -0.385(2) 0.593(2) 0.069(2) 0.23(2) Uiso 0.50 1 d P . .
O18 O -0.435(2) -0.0263(19) 0.1967(19) 0.21(2) Uiso 0.50 1 d P . .
O20 O -0.556(3) 0.604(3) 0.167(2) 0.26(3) Uiso 0.50 1 d P . .
O21 O 0.0491(18) 0.9197(16) 0.3123(15) 0.167(15) Uiso 0.50 1 d P . .
O22 O -0.1755(14) 0.8489(12) 0.2445(13) 0.129(11) Uiso 0.50 1 d P . .
O25 O -0.211(3) 0.003(2) 0.093(2) 0.24(2) Uiso 0.50 1 d P . .
O26 O -0.4448(16) 0.0636(13) 0.0637(13) 0.143(13) Uiso 0.50 1 d P . .
O27 O -0.030(2) 0.948(2) 0.351(2) 0.22(2) Uiso 0.50 1 d P . .
O28 O -0.4246(19) 0.5316(17) 0.2069(16) 0.172(16) Uiso 0.50 1 d P . .
O30 O 0.5000 0.0000 -0.0013(14) 0.216(16) Uiso 1 2 d S . .
O31 O 0.0571(13) 0.8876(11) 0.0408(11) 0.109(9) Uiso 0.50 1 d P . .
O103 O -0.2248(19) -0.0565(16) 0.1513(16) 0.071(12) Uiso 0.25 1 d P . .
O106 O 0.437(4) 0.505(4) 0.096(3) 0.19(3) Uiso 0.25 1 d P . .
O109 O 0.362(4) 0.121(4) 0.265(4) 0.19(4) Uiso 0.25 1 d P . .
O114 O 0.919(3) 0.562(3) 0.547(3) 0.14(2) Uiso 0.25 1 d P . .
O118 O -0.504(4) 0.639(3) 0.177(3) 0.16(3) Uiso 0.25 1 d P . .
O119 O 0.982(4) 0.541(3) 0.462(3) 0.16(3) Uiso 0.25 1 d P . .
O120 O 0.844(3) 0.551(2) 0.500(2) 0.108(19) Uiso 0.25 1 d P . .
O124 O 1.023(3) 0.503(3) 0.737(2) 0.13(2) Uiso 0.25 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
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
N12 Pt1 N4C 94.7(5) . .
N12 Pt1 N11 83.6(6) . .
N4C Pt1 N11 177.9(6) . .
N12 Pt1 N3A 174.6(5) . .
N4C Pt1 N3A 90.6(5) . .
N11 Pt1 N3A 91.2(5) . .
N21 Pt2 N22 83.1(6) . .
N21 Pt2 N4E 176.7(5) . .
N22 Pt2 N4E 93.7(6) . .
N21 Pt2 N1A 92.0(5) . .
N22 Pt2 N1A 174.9(6) . .
N4E Pt2 N1A 91.2(5) . .
N31 Pt3 N4D 176.2(6) . .
N31 Pt3 N2A 89.4(5) . .
N4D Pt3 N2A 93.2(5) . .
N31 Pt3 N32 83.3(5) . .
N4D Pt3 N32 94.1(5) . .
N2A Pt3 N32 172.7(5) . .
N1C Pt4 N42 93.9(7) . .
N1C Pt4 N2B 89.7(6) . .
N42 Pt4 N2B 173.7(8) . .
N1C Pt4 N41 179.3(8) . .
N42 Pt4 N41 86.8(8) . .
N2B Pt4 N41 89.5(7) . .
N52 Pt5 N1E 92.9(6) . .
N52 Pt5 N51 86.9(7) . .
N1E Pt5 N51 178.5(9) . .
N52 Pt5 N1B 175.6(8) . .
N1E Pt5 N1B 90.2(6) . .
N51 Pt5 N1B 89.9(7) . .
N62 Pt6 N3B 170(2) . .
N62 Pt6 N1D 92.3(14) . .
N3B Pt6 N1D 89.7(7) . .
N62 Pt6 N71 79.6(16) . .
N3B Pt6 N71 99.5(10) . .
N1D Pt6 N71 169.1(10) . .
N62 Pt6 N61 94.0(18) . .
N3B Pt6 N61 82.2(12) . .
N1D Pt6 N61 166.8(16) . .
N71 Pt6 N61 23.7(15) . .
N62 Pt6 N72 17(3) . .
N3B Pt6 N72 172.2(16) . .
N1D Pt6 N72 92.5(9) . .
N71 Pt6 N72 77.6(10) . .
N61 Pt6 N72 96.9(14) . .
N62 Pt6 C62 37.2(14) . .
N3B Pt6 C62 143.1(10) . .
N1D Pt6 C62 126.8(9) . .
N71 Pt6 C62 43.6(12) . .
N61 Pt6 C62 62.8(14) . .
N72 Pt6 C62 34.4(12) . .
C5A N1A C1A 117.4(14) . .
C5A N1A Pt2 119.4(12) . .
C1A N1A Pt2 123.2(11) . .
C10A N2A C6A 117.6(14) . .
C10A N2A Pt3 121.9(12) . .
C6A N2A Pt3 120.1(12) . .
C11A N3A C15A 120.6(15) . .
C11A N3A Pt1 117.4(12) . .
C15A N3A Pt1 121.9(12) . .
C17A N4A C16A 120.4(12) . .
C18A N5A C17A 114.7(12) . .
C18A N6A C16A 118.1(12) . .
N1A C1A C2A 125.0(15) . .
C1A C2A C3A 117.5(16) . .
C4A C3A C2A 115.7(15) . .
C4A C3A C16A 123.6(15) . .
C2A C3A C16A 120.7(14) . .
C3A C4A C5A 122.2(17) . .
N1A C5A C4A 121.7(16) . .
N2A C6A C7A 123.5(17) . .
C6A C7A C8A 119.1(17) . .
C7A C8A C9A 118.1(15) . .
C7A C8A C17A 120.8(14) . .
C9A C8A C17A 120.9(15) . .
C10A C9A C8A 117.5(16) . .
N2A C10A C9A 124.1(16) . .
N3A C11A C12A 118.5(16) . .
C13A C12A C11A 119.5(16) . .
C18A C13A C14A 122.3(15) . .
C18A C13A C12A 121.1(15) . .
C14A C13A C12A 116.4(15) . .
C15A C14A C13A 117.0(16) . .
N3A C15A C14A 127.5(17) . .
N4A C16A N6A 119.3(12) . .
N4A C16A C3A 120.3(13) . .
N6A C16A C3A 120.3(12) . .
N4A C17A N5A 123.1(13) . .
N4A C17A C8A 119.3(14) . .
N5A C17A C8A 117.6(13) . .
N6A C18A N5A 124.2(14) . .
N6A C18A C13A 118.4(14) . .
N5A C18A C13A 117.4(14) . .
C1B N1B C5B 122(2) . .
C1B N1B Pt5 119.3(17) . .
C5B N1B Pt5 118.4(16) . .
C6B N2B C10B 117(2) . .
C6B N2B Pt4 124.8(18) . .
C10B N2B Pt4 118.2(17) . .
C11B N3B C15B 115(2) . .
C11B N3B Pt6 127.0(18) . .
C15B N3B Pt6 117.9(18) . .
C17B N4B C16B 113.9(18) . .
C18B N5B C17B 117.6(17) . .
C16B N6B C18B 119.0(18) . .
N1B C1B C2B 123(2) . .
C3B C2B C1B 112(2) . .
C4B C3B C2B 122.8(19) . .
C4B C3B C16B 122(2) . .
C2B C3B C16B 114.8(19) . .
C5B C4B C3B 121(2) . .
C4B C5B N1B 120(2) . .
N2B C6B C7B 128(3) . .
C6B C7B C8B 114(2) . .
C9B C8B C7B 119(2) . .
C9B C8B C17B 123(2) . .
C7B C8B C17B 117.1(19) . .
C10B C9B C8B 120(3) . .
C9B C10B N2B 121(3) . .
C12B C11B N3B 124(2) . .
C11B C12B C13B 127(3) . .
C12B C13B C14B 113(2) . .
C12B C13B C18B 125(2) . .
C14B C13B C18B 122.3(18) . .
C13B C14B C15B 122(2) . .
C14B C15B N3B 120(2) . .
N6B C16B N4B 123.2(19) . .
N6B C16B C3B 122(2) . .
N4B C16B C3B 114(2) . .
N5B C17B N4B 122.6(19) . .
N5B C17B C8B 119.5(18) . .
N4B C17B C8B 117.9(19) . .
N5B C18B N6B 123(2) . .
N5B C18B C13B 119.8(18) . .
N6B C18B C13B 116.6(19) . .
C2C N1C C6C 115.4(16) . .
C2C N1C Pt4 127.2(15) . .
C6C N1C Pt4 117.3(13) . .
N1C C2C C3C 128(2) . .
C2C C3C N4C 118.7(19) . .
C5C N4C C3C 115.9(14) . .
C5C N4C Pt1 123.1(12) . .
C3C N4C Pt1 121.0(12) . .
N4C C5C C6C 119.2(18) . .
N1C C6C C5C 122.3(19) . .
C6D N1D C2D 116.6(19) . .
C6D N1D Pt6 125.1(18) . .
C2D N1D Pt6 118.3(16) . .
N1D C2D C3D 120(2) . .
N4D C3D C2D 120(2) . .
C5D N4D C3D 115.6(17) . .
C5D N4D Pt3 124.5(15) . .
C3D N4D Pt3 119.9(14) . .
N4D C5D C6D 125(2) . .
N1D C6D C5D 122(3) . .
C6E N1E C2E 121(2) . .
C6E N1E Pt5 119.4(17) . .
C2E N1E Pt5 119.5(18) . .
N1E C2E C3E 116(3) . .
N4E C3E C2E 126(3) . .
C5E N4E C3E 115(2) . .
C5E N4E Pt2 121.4(15) . .
C3E N4E Pt2 123.2(16) . .
N4E C5E C6E 119(2) . .
N1E C6E C5E 122(2) . .
C11 N11 Pt1 110.0(10) . .
C12 N12 Pt1 108.5(10) . .
N11 C11 C16 111.1(15) . .
N11 C11 C12 105.0(13) . .
C16 C11 C12 114.3(16) . .
N12 C12 C13 110.8(15) . .
N12 C12 C11 107.7(14) . .
C13 C12 C11 114.6(14) . .
C12 C13 C14 111.6(18) . .
C13 C14 C15 105.6(15) . .
C14 C15 C16 113.0(17) . .
C11 C16 C15 103.6(15) . .
C21 N21 Pt2 107.6(11) . .
C22 N22 Pt2 110.0(12) . .
C22 C21 N21 108.4(16) . .
C22 C21 C26 114.4(18) . .
N21 C21 C26 109.3(16) . .
C21 C22 N22 106.4(16) . .
C21 C22 C23 112.6(17) . .
N22 C22 C23 109.6(16) . .
C24 C23 C22 105.4(17) . .
C23 C24 C25 110(2) . .
C24 C25 C26 112(2) . .
C25 C26 C21 102.0(18) . .
C31 N31 Pt3 110.1(9) . .
C32 N32 Pt3 107.3(10) . .
N31 C31 C36 113.8(14) . .
N31 C31 C32 102.9(15) . .
C36 C31 C32 108.0(15) . .
C33 C32 N32 108.7(15) . .
C33 C32 C31 112.2(17) . .
N32 C32 C31 102.6(14) . .
C32 C33 C34 107.8(15) . .
C35 C34 C33 115.5(17) . .
C34 C35 C36 113(2) . .
C31 C36 C35 111.9(16) . .
C41 N41 Pt4 103.2(15) . .
C42 N42 Pt4 111.8(16) . .
N41 C41 C46 107(2) . .
N41 C41 C42 118(2) . .
C46 C41 C42 111(2) . .
C43 C42 N42 121(3) . .
C43 C42 C41 117(3) . .
N42 C42 C41 102.5(19) . .
C42 C43 C44 117(3) . .
C43 C44 C45 109(3) . .
C46 C45 C44 114(3) . .
C45 C46 C41 108(3) . .
C51 N51 Pt5 107.0(12) . .
C52 N52 Pt5 105.4(12) . .
C52 C51 C56 117.0(19) . .
C52 C51 N51 107.4(17) . .
C56 C51 N51 109.9(17) . .
C51 C52 C53 110.2(19) . .
C51 C52 N52 109.2(16) . .
C53 C52 N52 108.1(18) . .
C52 C53 C54 108(2) . .
C53 C54 C55 109(2) . .
C56 C55 C54 113(2) . .
C51 C56 C55 104.6(19) . .
C61 N61 Pt6 99(3) . .
C62 N62 Pt6 97(3) . .
N61 C61 C66 106(3) . .
N61 C61 C62 107(4) . .
C66 C61 C62 111(3) . .
C63 C62 N62 111(3) . .
C63 C62 C61 117(3) . .
N62 C62 C61 107(3) . .
C63 C62 Pt6 156(2) . .
N62 C62 Pt6 46(2) . .
C61 C62 Pt6 81(2) . .
C62 C63 C64 112(2) . .
C63 C64 C65 100(2) . .
C64 C65 C66 111(3) . .
C61 C66 C65 105(2) . .
C71 N71 Pt6 115.1(18) . .
C72 N72 Pt6 110.3(19) . .
N71 C71 C76 109(2) . .
N71 C71 C72 106(2) . .
C76 C71 C72 111(2) . .
N72 C72 C71 113(2) . .
N72 C72 C73 117(2) . .
C71 C72 C73 118(2) . .
C72 C73 C74 112(2) . .
C73 C74 C75 100(2) . .
C74 C75 C76 115(3) . .
C71 C76 C75 107(2) . .
O3K N1K O4K 122(4) . .
O3K N1K O2K 118(3) . .
O4K N1K O2K 119(3) . .
O8N O6V N5N 75(4) . .
O8N O6V O7N 128(6) . .
N5N O6V O7N 54(2) . .
C6X N1X C2X 124(3) . .
N1X C2X N3X 125(3) . .
C2X N3X C4X 114(3) . .
N3X C4X N9X 130(2) . .
N3X C4X C5X 123(2) . .
N9X C4X C5X 107(2) . .
N7X C5X C4X 109(2) . .
N7X C5X C6X 131(2) . .
C4X C5X C6X 120(2) . .
N1X C6X N6X 121(2) . .
N1X C6X C5X 115(3) . .
N6X C6X C5X 124(2) . .
C8X N7X C5X 106(2) . .
N7X C8X N9X 112(2) . .
C8X N9X C4X 106.0(12) . .
C8X N9X C1RX 129.1(17) . .
C4X N9X C1RX 124.9(16) . .
C6Y N1Y C2Y 121(2) . .
C6Y N1Y C1RY 117(3) . .
C2Y N1Y C1RY 120(3) . .
O2Y C2Y N3Y 127(2) . .
O2Y C2Y N1Y 120(2) . .
N3Y C2Y N1Y 113.2(17) . .
C2Y N3Y C4Y 128(2) . .
O4Y C4Y C5Y 123(2) . .
O4Y C4Y N3Y 121(2) . .
C5Y C4Y N3Y 116(2) . .
C6Y C5Y C4Y 117(3) . .
N1Y C6Y C5Y 126(3) . .
C4RY O1RY C1RY 105(2) . .
O1RY C1RY N1Y 105(4) . .
O1RY C1RY C2RY 114(2) . .
N1Y C1RY C2RY 112(4) . .
O2RY C2RY C1RY 118(3) . .
O2RY C2RY C3RY 135(4) . .
C1RY C2RY C3RY 98(2) . .
O3RY C3RY C2RY 99(4) . .
O3RY C3RY C4RY 116(4) . .
C2RY C3RY C4RY 103(2) . .
O1RY C4RY C5RY 85(3) . .
O1RY C4RY C3RY 106(2) . .
C5RY C4RY C3RY 138(4) . .
O24P C5RY C4RY 88(2) . .
O23P P2 O22P 120(2) . .
O23P P2 O21P 108(2) . .
O22P P2 O21P 111.8(18) . .
O23P P2 O24P 112(3) . .
O22P P2 O24P 99(2) . .
O21P P2 O24P 106(3) . .
C5RY O24P P2 141(3) . .
O11P P1 O12P 107(2) . .
O11P P1 O13P 105(2) . .
O12P P1 O13P 110(2) . .
O11P P1 O14P 101(5) . .
O12P P1 O14P 123(4) . .
O13P P1 O14P 109(3) . .
P1 O14P C5RX 105(3) . .
C4RX O1RX C1RX 105.2(16) . .
O1RX C1RX N9X 102.2(19) . .
O1RX C1RX C2RX 104.5(18) . .
N9X C1RX C2RX 117.4(19) . .
O2RX C2RX C1RX 113(2) . .
O2RX C2RX C3RX 127(3) . .
C1RX C2RX C3RX 95.8(16) . .
O3RX C3RX C2RX 96(4) . .
O3RX C3RX C4RX 118(3) . .
C2RX C3RX C4RX 100.9(16) . .
O1RX C4RX C5RX 89.6(19) . .
O1RX C4RX C3RX 106.9(17) . .
C5RX C4RX C3RX 137(4) . .
C4RX C5RX O14P 100(4) . .
O3N N1N O2N 122(5) . .
O3N N1N O4N 123(4) . .
O2N N1N O4N 114(4) . .
O4M N1M O3M 120(3) . .
O4M N1M O2M 117(3) . .
O3M N1M O2M 118(3) . .
O6V N5N O6N 163(4) . .
O6V N5N O7N 76(3) . .
O6N N5N O7N 121(2) . .
O6V N5N O8N 41(3) . .
O6N N5N O8N 123(2) . .
O7N N5N O8N 117(2) . .
N5N O7N O6V 50(2) . .
O6V O8N N5N 64(4) . .
O11N N9N O10N 125(3) . .
O11N N9N O12N 113(3) . .
O10N N9N O12N 117(3) . .
O15N N13N O16N 120(3) . .
O15N N13N O14N 119(3) . .
O16N N13N O14N 115(2) . .
O23N N21N O22N 117(3) . .
O23N N21N O24N 117(3) . .
O22N N21N O24N 118(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N12 2.015(13) .
Pt1 N4C 2.021(11) .
Pt1 N11 2.034(11) .
Pt1 N3A 2.060(12) .
Pt2 N21 1.992(12) .
Pt2 N22 2.008(15) .
Pt2 N4E 2.008(14) .
Pt2 N1A 2.009(13) .
Pt3 N31 1.984(12) .
Pt3 N4D 2.012(13) .
Pt3 N2A 2.013(13) .
Pt3 N32 2.055(14) .
Pt4 N1C 2.028(12) .
Pt4 N42 2.040(19) .
Pt4 N2B 2.060(19) .
Pt4 N41 2.105(14) .
Pt5 N52 2.018(16) .
Pt5 N1E 2.023(16) .
Pt5 N51 2.054(15) .
Pt5 N1B 2.064(18) .
Pt6 N62 1.83(5) .
Pt6 N3B 1.996(18) .
Pt6 N1D 2.012(13) .
Pt6 N71 2.11(3) .
Pt6 N61 2.11(4) .
Pt6 N72 2.23(3) .
Pt6 C62 2.54(4) .
N1A C5A 1.31(2) .
N1A C1A 1.32(2) .
N2A C10A 1.29(2) .
N2A C6A 1.35(2) .
N3A C11A 1.27(2) .
N3A C15A 1.31(2) .
N4A C17A 1.294(17) .
N4A C16A 1.340(17) .
N5A C18A 1.360(19) .
N5A C17A 1.38(2) .
N6A C18A 1.304(18) .
N6A C16A 1.388(18) .
C1A C2A 1.38(2) .
C2A C3A 1.43(2) .
C3A C4A 1.34(2) .
C3A C16A 1.43(2) .
C4A C5A 1.40(2) .
C6A C7A 1.37(2) .
C7A C8A 1.38(2) .
C8A C9A 1.41(2) .
C8A C17A 1.46(2) .
C9A C10A 1.41(2) .
C11A C12A 1.47(2) .
C12A C13A 1.43(2) .
C13A C18A 1.39(2) .
C13A C14A 1.40(2) .
C14A C15A 1.35(2) .
N1B C1B 1.28(3) .
N1B C5B 1.35(3) .
N2B C6B 1.27(3) .
N2B C10B 1.34(3) .
N3B C11B 1.32(3) .
N3B C15B 1.40(3) .
N4B C17B 1.36(2) .
N4B C16B 1.39(3) .
N5B C18B 1.27(2) .
N5B C17B 1.36(2) .
N6B C16B 1.27(2) .
N6B C18B 1.34(2) .
C1B C2B 1.51(3) .
C2B C3B 1.39(3) .
C3B C4B 1.37(3) .
C3B C16B 1.49(3) .
C4B C5B 1.36(3) .
C6B C7B 1.29(3) .
C7B C8B 1.39(3) .
C8B C9B 1.35(3) .
C8B C17B 1.54(3) .
C9B C10B 1.28(3) .
C11B C12B 1.31(3) .
C12B C13B 1.32(3) .
C13B C14B 1.40(3) .
C13B C18B 1.45(3) .
C14B C15B 1.41(3) .
N1C C2C 1.20(2) .
N1C C6C 1.28(2) .
C2C C3C 1.34(2) .
C3C N4C 1.35(2) .
N4C C5C 1.29(2) .
C5C C6C 1.42(2) .
N1D C6D 1.25(3) .
N1D C2D 1.31(3) .
C2D C3D 1.45(2) .
C3D N4D 1.31(2) .
N4D C5D 1.24(3) .
C5D C6D 1.39(3) .
N1E C6E 1.24(3) .
N1E C2E 1.27(3) .
C2E C3E 1.45(3) .
C3E N4E 1.29(3) .
N4E C5E 1.28(2) .
C5E C6E 1.47(3) .
N11 C11 1.430(19) .
N12 C12 1.45(2) .
C11 C16 1.52(2) .
C11 C12 1.57(2) .
C12 C13 1.54(2) .
C13 C14 1.61(3) .
C14 C15 1.65(3) .
C15 C16 1.70(3) .
N21 C21 1.49(2) .
N22 C22 1.46(2) .
C21 C22 1.44(3) .
C21 C26 1.62(3) .
C22 C23 1.59(3) .
C23 C24 1.53(3) .
C24 C25 1.57(4) .
C25 C26 1.64(3) .
N31 C31 1.47(2) .
N32 C32 1.488(19) .
C31 C36 1.49(2) .
C31 C32 1.59(3) .
C32 C33 1.47(3) .
C33 C34 1.66(2) .
C34 C35 1.37(3) .
C35 C36 1.54(3) .
N41 C41 1.45(3) .
N42 C42 1.51(3) .
C41 C46 1.53(3) .
C41 C42 1.60(2) .
C42 C43 1.33(4) .
C43 C44 1.53(4) .
C44 C45 1.62(3) .
C45 C46 1.53(2) .
N51 C51 1.53(3) .
N52 C52 1.59(2) .
C51 C52 1.47(3) .
C51 C56 1.51(3) .
C52 C53 1.54(3) .
C53 C54 1.54(3) .
C54 C55 1.62(2) .
C55 C56 1.54(2) .
N61 C61 1.49(5) .
N62 C62 1.54(4) .
C61 C66 1.52(3) .
C61 C62 1.56(3) .
C62 C63 1.55(3) .
C63 C64 1.63(3) .
C64 C65 1.67(3) .
C65 C66 1.70(3) .
N71 C71 1.44(3) .
N72 C72 1.43(2) .
C71 C76 1.53(3) .
C71 C72 1.55(3) .
C72 C73 1.55(3) .
C73 C74 1.63(3) .
C74 C75 1.66(3) .
C75 C76 1.69(3) .
N1K O3K 1.26(3) .
N1K O4K 1.27(3) .
N1K O2K 1.29(3) .
O6V O8N 0.85(6) .
O6V N5N 1.17(5) .
O6V O7N 1.48(6) .
O205 O302 1.00(7) .
N6X C6X 1.37(2) .
N1X C6X 1.30(2) .
N1X C2X 1.33(2) .
C2X N3X 1.34(3) .
N3X C4X 1.35(3) .
C4X N9X 1.38(2) .
C4X C5X 1.39(2) .
C5X N7X 1.38(2) .
C5X C6X 1.42(2) .
N7X C8X 1.34(2) .
C8X N9X 1.36(2) .
N9X C1RX 1.477(5) .
N1Y C6Y 1.32(2) .
N1Y C2Y 1.39(2) .
N1Y C1RY 1.46(3) .
C2Y O2Y 1.22(2) .
C2Y N3Y 1.34(2) .
N3Y C4Y 1.41(2) .
C4Y O4Y 1.24(2) .
C4Y C5Y 1.38(2) .
C5Y C6Y 1.36(3) .
O1RY C4RY 1.41(3) .
O1RY C1RY 1.42(3) .
C1RY C2RY 1.50(3) .
C2RY O2RY 1.456(17) .
C2RY C3RY 1.51(3) .
C3RY O3RY 1.43(2) .
C3RY C4RY 1.57(3) .
C4RY C5RY 1.52(2) .
C5RY O24P 1.46(3) .
P2 O23P 1.50(2) .
P2 O22P 1.53(2) .
P2 O21P 1.55(2) .
P2 O24P 1.69(2) .
P1 O11P 1.55(3) .
P1 O12P 1.56(2) .
P1 O13P 1.59(3) .
P1 O14P 1.64(2) .
O14P C5RX 1.67(7) .
O1RX C4RX 1.40(3) .
O1RX C1RX 1.43(2) .
C1RX C2RX 1.51(2) .
C2RX O2RX 1.427(9) .
C2RX C3RX 1.52(2) .
C3RX O3RX 1.434(10) .
C3RX C4RX 1.56(2) .
C4RX C5RX 1.52(2) .
N1N O3N 1.04(5) .
N1N O2N 1.26(5) .
N1N O4N 1.52(5) .
N1M O4M 1.25(3) .
N1M O3M 1.29(3) .
N1M O2M 1.30(3) .
N5N O6N 1.214(16) .
N5N O7N 1.227(18) .
N5N O8N 1.257(18) .
N9N O11N 1.21(2) .
N9N O10N 1.27(2) .
N9N O12N 1.31(2) .
N13N O15N 1.23(2) .
N13N O16N 1.24(2) .
N13N O14N 1.30(2) .
N21N O23N 1.26(3) .
N21N O22N 1.28(3) .
N21N O24N 1.30(3) .
O112 O112 1.24(13) 2_455
O104 O121 0.77(11) .
O20 O118 1.56(9) .
O124 O124 1.10(12) 2_765
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N21 Pt2 N1A C5A -89.6(13) . . . .
N22 Pt2 N1A C5A -103(7) . . . .
N4E Pt2 N1A C5A 89.6(13) . . . .
N21 Pt2 N1A C1A 92.4(13) . . . .
N22 Pt2 N1A C1A 79(7) . . . .
N4E Pt2 N1A C1A -88.3(13) . . . .
N31 Pt3 N2A C10A -94.2(14) . . . .
N4D Pt3 N2A C10A 88.5(14) . . . .
N32 Pt3 N2A C10A -95(6) . . . .
N31 Pt3 N2A C6A 93.0(13) . . . .
N4D Pt3 N2A C6A -84.4(13) . . . .
N32 Pt3 N2A C6A 92(6) . . . .
N12 Pt1 N3A C11A 69(7) . . . .
N4C Pt1 N3A C11A -100.2(12) . . . .
N11 Pt1 N3A C11A 81.1(13) . . . .
N12 Pt1 N3A C15A -113(7) . . . .
N4C Pt1 N3A C15A 78.2(13) . . . .
N11 Pt1 N3A C15A -100.6(13) . . . .
C5A N1A C1A C2A -4(2) . . . .
Pt2 N1A C1A C2A 173.9(12) . . . .
N1A C1A C2A C3A 8(2) . . . .
C1A C2A C3A C4A -6(2) . . . .
C1A C2A C3A C16A 175.9(14) . . . .
C2A C3A C4A C5A 0(3) . . . .
C16A C3A C4A C5A 178.3(16) . . . .
C1A N1A C5A C4A -2(2) . . . .
Pt2 N1A C5A C4A 179.6(13) . . . .
C3A C4A C5A N1A 4(3) . . . .
C10A N2A C6A C7A 3(2) . . . .
Pt3 N2A C6A C7A 176.5(12) . . . .
N2A C6A C7A C8A -4(2) . . . .
C6A C7A C8A C9A 2(2) . . . .
C6A C7A C8A C17A 176.9(13) . . . .
C7A C8A C9A C10A -1(2) . . . .
C17A C8A C9A C10A -175.4(14) . . . .
C6A N2A C10A C9A -2(3) . . . .
Pt3 N2A C10A C9A -174.7(13) . . . .
C8A C9A C10A N2A 0(3) . . . .
C15A N3A C11A C12A -1(2) . . . .
Pt1 N3A C11A C12A 177.3(11) . . . .
N3A C11A C12A C13A 5(2) . . . .
C11A C12A C13A C18A 179.2(14) . . . .
C11A C12A C13A C14A -7(2) . . . .
C18A C13A C14A C15A 177.8(14) . . . .
C12A C13A C14A C15A 4(2) . . . .
C11A N3A C15A C14A -2(3) . . . .
Pt1 N3A C15A C14A 179.5(13) . . . .
C13A C14A C15A N3A 1(3) . . . .
C17A N4A C16A N6A -3(2) . . . .
C17A N4A C16A C3A 174.7(13) . . . .
C18A N6A C16A N4A 4.5(19) . . . .
C18A N6A C16A C3A -173.4(13) . . . .
C4A C3A C16A N4A 0(2) . . . .
C2A C3A C16A N4A 177.9(14) . . . .
C4A C3A C16A N6A 177.4(16) . . . .
C2A C3A C16A N6A -4(2) . . . .
C16A N4A C17A N5A 1(2) . . . .
C16A N4A C17A C8A 178.2(12) . . . .
C18A N5A C17A N4A 0.1(19) . . . .
C18A N5A C17A C8A -177.4(12) . . . .
C7A C8A C17A N4A 4(2) . . . .
C9A C8A C17A N4A 178.5(13) . . . .
C7A C8A C17A N5A -178.6(13) . . . .
C9A C8A C17A N5A -4(2) . . . .
C16A N6A C18A N5A -4(2) . . . .
C16A N6A C18A C13A 176.7(12) . . . .
C17A N5A C18A N6A 1.5(19) . . . .
C17A N5A C18A C13A -178.9(12) . . . .
C14A C13A C18A N6A 6(2) . . . .
C12A C13A C18A N6A 180.0(13) . . . .
C14A C13A C18A N5A -173.5(13) . . . .
C12A C13A C18A N5A 0(2) . . . .
N52 Pt5 N1B C1B 139(11) . . . .
N1E Pt5 N1B C1B -86.6(17) . . . .
N51 Pt5 N1B C1B 94.9(17) . . . .
N52 Pt5 N1B C5B -46(12) . . . .
N1E Pt5 N1B C5B 89.2(16) . . . .
N51 Pt5 N1B C5B -89.3(17) . . . .
N1C Pt4 N2B C6B -97.4(17) . . . .
N42 Pt4 N2B C6B 28(7) . . . .
N41 Pt4 N2B C6B 82.6(18) . . . .
N1C Pt4 N2B C10B 82.2(15) . . . .
N42 Pt4 N2B C10B -153(6) . . . .
N41 Pt4 N2B C10B -97.8(16) . . . .
N62 Pt6 N3B C11B 13(9) . . . .
N1D Pt6 N3B C11B -89(2) . . . .
N71 Pt6 N3B C11B 97(2) . . . .
N61 Pt6 N3B C11B 81(3) . . . .
N72 Pt6 N3B C11B 165(7) . . . .
C62 Pt6 N3B C11B 98(3) . . . .
N62 Pt6 N3B C15B -167(8) . . . .
N1D Pt6 N3B C15B 90.9(15) . . . .
N71 Pt6 N3B C15B -83.2(18) . . . .
N61 Pt6 N3B C15B -100(2) . . . .
N72 Pt6 N3B C15B -16(8) . . . .
C62 Pt6 N3B C15B -82(3) . . . .
C5B N1B C1B C2B 3(3) . . . .
Pt5 N1B C1B C2B 178.3(14) . . . .
N1B C1B C2B C3B -1(3) . . . .
C1B C2B C3B C4B 2(3) . . . .
C1B C2B C3B C16B -178.7(17) . . . .
C2B C3B C4B C5B -4(3) . . . .
C16B C3B C4B C5B 176.7(18) . . . .
C3B C4B C5B N1B 5(3) . . . .
C1B N1B C5B C4B -5(3) . . . .
Pt5 N1B C5B C4B 179.7(14) . . . .
C10B N2B C6B C7B -3(3) . . . .
Pt4 N2B C6B C7B 177(2) . . . .
N2B C6B C7B C8B 5(4) . . . .
C6B C7B C8B C9B -6(3) . . . .
C6B C7B C8B C17B 177.9(18) . . . .
C7B C8B C9B C10B 6(3) . . . .
C17B C8B C9B C10B -178.4(19) . . . .
C8B C9B C10B N2B -4(3) . . . .
C6B N2B C10B C9B 2(3) . . . .
Pt4 N2B C10B C9B -177.6(17) . . . .
C15B N3B C11B C12B 4(3) . . . .
Pt6 N3B C11B C12B -176.3(17) . . . .
N3B C11B C12B C13B -5(4) . . . .
C11B C12B C13B C14B 3(3) . . . .
C11B C12B C13B C18B -178(2) . . . .
C12B C13B C14B C15B -2(3) . . . .
C18B C13B C14B C15B 179.6(17) . . . .
C13B C14B C15B N3B 2(3) . . . .
C11B N3B C15B C14B -2(3) . . . .
Pt6 N3B C15B C14B 177.5(14) . . . .
C18B N6B C16B N4B -4(3) . . . .
C18B N6B C16B C3B -175.4(17) . . . .
C17B N4B C16B N6B 5(3) . . . .
C17B N4B C16B C3B 176.7(16) . . . .
C4B C3B C16B N6B 174.3(19) . . . .
C2B C3B C16B N6B -5(3) . . . .
C4B C3B C16B N4B 2(3) . . . .
C2B C3B C16B N4B -177.3(17) . . . .
C18B N5B C17B N4B 4(2) . . . .
C18B N5B C17B C8B -178.6(15) . . . .
C16B N4B C17B N5B -5(2) . . . .
C16B N4B C17B C8B 178.1(16) . . . .
C9B C8B C17B N5B 7(3) . . . .
C7B C8B C17B N5B -177.6(17) . . . .
C9B C8B C17B N4B -175.9(16) . . . .
C7B C8B C17B N4B 0(2) . . . .
C17B N5B C18B N6B -3(3) . . . .
C17B N5B C18B C13B -179.0(15) . . . .
C16B N6B C18B N5B 3(3) . . . .
C16B N6B C18B C13B 179.1(17) . . . .
C12B C13B C18B N5B -1(3) . . . .
C14B C13B C18B N5B 176.8(17) . . . .
C12B C13B C18B N6B -177.3(17) . . . .
C14B C13B C18B N6B 1(2) . . . .
N42 Pt4 N1C C2C 100(2) . . . .
N2B Pt4 N1C C2C -85(2) . . . .
N41 Pt4 N1C C2C -83(65) . . . .
N42 Pt4 N1C C6C -77.9(19) . . . .
N2B Pt4 N1C C6C 96.9(19) . . . .
N41 Pt4 N1C C6C 99(65) . . . .
C6C N1C C2C C3C -4(4) . . . .
Pt4 N1C C2C C3C 178(2) . . . .
N1C C2C C3C N4C 4(5) . . . .
C2C C3C N4C C5C -1(3) . . . .
C2C C3C N4C Pt1 -180(2) . . . .
N12 Pt1 N4C C5C 84.5(16) . . . .
N11 Pt1 N4C C5C 49(16) . . . .
N3A Pt1 N4C C5C -96.6(16) . . . .
N12 Pt1 N4C C3C -96.3(17) . . . .
N11 Pt1 N4C C3C -132(15) . . . .
N3A Pt1 N4C C3C 82.6(16) . . . .
C3C N4C C5C C6C -2(3) . . . .
Pt1 N4C C5C C6C 177.5(18) . . . .
C2C N1C C6C C5C 2(4) . . . .
Pt4 N1C C6C C5C 180(2) . . . .
N4C C5C C6C N1C 1(4) . . . .
N62 Pt6 N1D C6D -94(3) . . . .
N3B Pt6 N1D C6D 76(2) . . . .
N71 Pt6 N1D C6D -136(7) . . . .
N61 Pt6 N1D C6D 24(6) . . . .
N72 Pt6 N1D C6D -111(2) . . . .
C62 Pt6 N1D C6D -109(3) . . . .
N62 Pt6 N1D C2D 86(3) . . . .
N3B Pt6 N1D C2D -103.4(18) . . . .
N71 Pt6 N1D C2D 44(7) . . . .
N61 Pt6 N1D C2D -155(6) . . . .
N72 Pt6 N1D C2D 69(2) . . . .
C62 Pt6 N1D C2D 71(2) . . . .
C6D N1D C2D C3D -5(4) . . . .
Pt6 N1D C2D C3D 174.4(16) . . . .
N1D C2D C3D N4D 4(4) . . . .
C2D C3D N4D C5D 1(3) . . . .
C2D C3D N4D Pt3 -179.6(16) . . . .
N31 Pt3 N4D C5D 146(9) . . . .
N2A Pt3 N4D C5D -79(2) . . . .
N32 Pt3 N4D C5D 101(2) . . . .
N31 Pt3 N4D C3D -34(10) . . . .
N2A Pt3 N4D C3D 100.9(15) . . . .
N32 Pt3 N4D C3D -78.6(15) . . . .
C3D N4D C5D C6D -4(4) . . . .
Pt3 N4D C5D C6D 176(2) . . . .
C2D N1D C6D C5D 2(4) . . . .
Pt6 N1D C6D C5D -178(2) . . . .
N4D C5D C6D N1D 3(5) . . . .
N52 Pt5 N1E C6E -86.1(19) . . . .
N51 Pt5 N1E C6E -168(24) . . . .
N1B Pt5 N1E C6E 97.0(19) . . . .
N52 Pt5 N1E C2E 87.2(19) . . . .
N51 Pt5 N1E C2E 6(26) . . . .
N1B Pt5 N1E C2E -89.6(19) . . . .
C6E N1E C2E C3E -10(4) . . . .
Pt5 N1E C2E C3E 176.7(19) . . . .
N1E C2E C3E N4E 5(5) . . . .
C2E C3E N4E C5E -1(4) . . . .
C2E C3E N4E Pt2 180(2) . . . .
N21 Pt2 N4E C5E 73(11) . . . .
N22 Pt2 N4E C5E 86.6(15) . . . .
N1A Pt2 N4E C5E -94.5(15) . . . .
N21 Pt2 N4E C3E -109(11) . . . .
N22 Pt2 N4E C3E -94(2) . . . .
N1A Pt2 N4E C3E 84(2) . . . .
C3E N4E C5E C6E 3(3) . . . .
Pt2 N4E C5E C6E -178.0(16) . . . .
C2E N1E C6E C5E 13(4) . . . .
Pt5 N1E C6E C5E -174.2(18) . . . .
N4E C5E C6E N1E -9(4) . . . .
N12 Pt1 N11 C11 16.7(13) . . . .
N4C Pt1 N11 C11 52(16) . . . .
N3A Pt1 N11 C11 -162.2(13) . . . .
N4C Pt1 N12 C12 -163.8(13) . . . .
N11 Pt1 N12 C12 15.0(13) . . . .
N3A Pt1 N12 C12 27(7) . . . .
Pt1 N11 C11 C16 -165.7(14) . . . .
Pt1 N11 C11 C12 -41.6(16) . . . .
Pt1 N12 C12 C13 -167.3(13) . . . .
Pt1 N12 C12 C11 -41.2(17) . . . .
N11 C11 C12 N12 55.1(18) . . . .
C16 C11 C12 N12 177.1(16) . . . .
N11 C11 C12 C13 178.9(16) . . . .
C16 C11 C12 C13 -59(2) . . . .
N12 C12 C13 C14 177.1(16) . . . .
C11 C12 C13 C14 55(2) . . . .
C12 C13 C14 C15 -54(2) . . . .
C13 C14 C15 C16 59(2) . . . .
N11 C11 C16 C15 175.8(17) . . . .
C12 C11 C16 C15 57(2) . . . .
C14 C15 C16 C11 -61(2) . . . .
N22 Pt2 N21 C21 15.9(12) . . . .
N4E Pt2 N21 C21 30(12) . . . .
N1A Pt2 N21 C21 -162.9(12) . . . .
N21 Pt2 N22 C22 13.0(13) . . . .
N4E Pt2 N22 C22 -166.2(13) . . . .
N1A Pt2 N22 C22 27(7) . . . .
Pt2 N21 C21 C22 -43.0(19) . . . .
Pt2 N21 C21 C26 -168.4(14) . . . .
N21 C21 C22 N22 54(2) . . . .
C26 C21 C22 N22 176.6(16) . . . .
N21 C21 C22 C23 174.3(16) . . . .
C26 C21 C22 C23 -63(2) . . . .
Pt2 N22 C22 C21 -39.9(18) . . . .
Pt2 N22 C22 C23 -161.9(14) . . . .
C21 C22 C23 C24 62(2) . . . .
N22 C22 C23 C24 179.9(18) . . . .
C22 C23 C24 C25 -60(3) . . . .
C23 C24 C25 C26 64(3) . . . .
C24 C25 C26 C21 -55(3) . . . .
C22 C21 C26 C25 57(3) . . . .
N21 C21 C26 C25 178.4(19) . . . .
N4D Pt3 N31 C31 -27(10) . . . .
N2A Pt3 N31 C31 -161.7(14) . . . .
N32 Pt3 N31 C31 18.2(14) . . . .
N31 Pt3 N32 C32 18.3(14) . . . .
N4D Pt3 N32 C32 -164.3(14) . . . .
N2A Pt3 N32 C32 19(7) . . . .
Pt3 N31 C31 C36 -164.3(15) . . . .
Pt3 N31 C31 C32 -47.8(16) . . . .
Pt3 N32 C32 C33 -166.1(15) . . . .
Pt3 N32 C32 C31 -47.1(18) . . . .
N31 C31 C32 C33 178.3(16) . . . .
C36 C31 C32 C33 -61(2) . . . .
N31 C31 C32 N32 61.8(19) . . . .
C36 C31 C32 N32 -177.6(17) . . . .
N32 C32 C33 C34 165.7(18) . . . .
C31 C32 C33 C34 53(2) . . . .
C32 C33 C34 C35 -50(3) . . . .
C33 C34 C35 C36 50(3) . . . .
N31 C31 C36 C35 171.5(18) . . . .
C32 C31 C36 C35 58(2) . . . .
C34 C35 C36 C31 -56(3) . . . .
N1C Pt4 N41 C41 -165(91) . . . .
N42 Pt4 N41 C41 11.8(19) . . . .
N2B Pt4 N41 C41 -163.1(19) . . . .
N1C Pt4 N42 C42 -166(2) . . . .
N2B Pt4 N42 C42 70(7) . . . .
N41 Pt4 N42 C42 14(2) . . . .
Pt4 N41 C41 C46 -162(2) . . . .
Pt4 N41 C41 C42 -37(3) . . . .
Pt4 N42 C42 C43 -167(3) . . . .
Pt4 N42 C42 C41 -34(3) . . . .
N41 C41 C42 C43 -176(3) . . . .
C46 C41 C42 C43 -53(4) . . . .
N41 C41 C42 N42 49(4) . . . .
C46 C41 C42 N42 172(2) . . . .
N42 C42 C43 C44 176(3) . . . .
C41 C42 C43 C44 50(5) . . . .
C42 C43 C44 C45 -47(5) . . . .
C43 C44 C45 C46 50(5) . . . .
C44 C45 C46 C41 -54(4) . . . .
N41 C41 C46 C45 -179(3) . . . .
C42 C41 C46 C45 52(4) . . . .
N52 Pt5 N51 C51 14.3(16) . . . .
N1E Pt5 N51 C51 96(25) . . . .
N1B Pt5 N51 C51 -168.8(16) . . . .
N1E Pt5 N52 C52 -165.3(15) . . . .
N51 Pt5 N52 C52 13.2(16) . . . .
N1B Pt5 N52 C52 -31(12) . . . .
Pt5 N51 C51 C52 -41(2) . . . .
Pt5 N51 C51 C56 -169.4(18) . . . .
C56 C51 C52 C53 -63(3) . . . .
N51 C51 C52 C53 173.0(18) . . . .
C56 C51 C52 N52 179(2) . . . .
N51 C51 C52 N52 54(2) . . . .
Pt5 N52 C52 C51 -41(2) . . . .
Pt5 N52 C52 C53 -160.6(15) . . . .
C51 C52 C53 C54 59(3) . . . .
N52 C52 C53 C54 178(2) . . . .
C52 C53 C54 C55 -56(4) . . . .
C53 C54 C55 C56 58(4) . . . .
C52 C51 C56 C55 58(3) . . . .
N51 C51 C56 C55 -179(2) . . . .
C54 C55 C56 C51 -54(3) . . . .
N62 Pt6 N61 C61 -1(4) . . . .
N3B Pt6 N61 C61 -172(3) . . . .
N1D Pt6 N61 C61 -119(5) . . . .
N71 Pt6 N61 C61 52(5) . . . .
N72 Pt6 N61 C61 16(4) . . . .
C62 Pt6 N61 C61 20(3) . . . .
N3B Pt6 N62 C62 98(8) . . . .
N1D Pt6 N62 C62 -160(3) . . . .
N71 Pt6 N62 C62 13(3) . . . .
N61 Pt6 N62 C62 31(4) . . . .
N72 Pt6 N62 C62 -69(6) . . . .
Pt6 N61 C61 C66 -150(3) . . . .
Pt6 N61 C61 C62 -31(4) . . . .
Pt6 N62 C62 C63 173(3) . . . .
Pt6 N62 C62 C61 -58(4) . . . .
N61 C61 C62 C63 -171(4) . . . .
C66 C61 C62 C63 -55(4) . . . .
N61 C61 C62 N62 63(4) . . . .
C66 C61 C62 N62 179(4) . . . .
N61 C61 C62 Pt6 26(3) . . . .
C66 C61 C62 Pt6 141(3) . . . .
N62 Pt6 C62 C63 -16(8) . . . .
N3B Pt6 C62 C63 -180(7) . . . .
N1D Pt6 C62 C63 9(9) . . . .
N71 Pt6 C62 C63 -178(9) . . . .
N61 Pt6 C62 C63 -160(9) . . . .
N72 Pt6 C62 C63 13(7) . . . .
N3B Pt6 C62 N62 -164(4) . . . .
N1D Pt6 C62 N62 25(4) . . . .
N71 Pt6 C62 N62 -162(4) . . . .
N61 Pt6 C62 N62 -144(4) . . . .
N72 Pt6 C62 N62 29(5) . . . .
N62 Pt6 C62 C61 125(4) . . . .
N3B Pt6 C62 C61 -39(3) . . . .
N1D Pt6 C62 C61 150(2) . . . .
N71 Pt6 C62 C61 -37(3) . . . .
N61 Pt6 C62 C61 -19(3) . . . .
N72 Pt6 C62 C61 154(5) . . . .
N62 C62 C63 C64 -179(4) . . . .
C61 C62 C63 C64 57(5) . . . .
Pt6 C62 C63 C64 -167(7) . . . .
C62 C63 C64 C65 -59(4) . . . .
C63 C64 C65 C66 65(4) . . . .
N61 C61 C66 C65 171(4) . . . .
C62 C61 C66 C65 56(4) . . . .
C64 C65 C66 C61 -67(4) . . . .
N62 Pt6 N71 C71 5(3) . . . .
N3B Pt6 N71 C71 -165(3) . . . .
N1D Pt6 N71 C71 48(8) . . . .
N61 Pt6 N71 C71 -121(6) . . . .
N72 Pt6 N71 C71 22(3) . . . .
C62 Pt6 N71 C71 16(3) . . . .
N62 Pt6 N72 C72 99(7) . . . .
N3B Pt6 N72 C72 -65(9) . . . .
N1D Pt6 N72 C72 -171(3) . . . .
N71 Pt6 N72 C72 4(3) . . . .
N61 Pt6 N72 C72 18(4) . . . .
C62 Pt6 N72 C72 12(4) . . . .
Pt6 N71 C71 C76 -161(3) . . . .
Pt6 N71 C71 C72 -42(4) . . . .
Pt6 N72 C72 C71 -28(5) . . . .
Pt6 N72 C72 C73 -171(3) . . . .
N71 C71 C72 N72 45(5) . . . .
C76 C71 C72 N72 163(4) . . . .
N71 C71 C72 C73 -173(4) . . . .
C76 C71 C72 C73 -54(4) . . . .
N72 C72 C73 C74 -160(4) . . . .
C71 C72 C73 C74 60(5) . . . .
C72 C73 C74 C75 -57(4) . . . .
C73 C74 C75 C76 62(4) . . . .
N71 C71 C76 C75 167(3) . . . .
C72 C71 C76 C75 50(4) . . . .
C74 C75 C76 C71 -61(5) . . . .
C6X N1X C2X N3X -2(2) . . . .
N1X C2X N3X C4X 0(4) . . . .
C2X N3X C4X N9X -178(4) . . . .
C2X N3X C4X C5X 1(5) . . . .
N3X C4X C5X N7X -178(3) . . . .
N9X C4X C5X N7X 1(4) . . . .
N3X C4X C5X C6X 0(6) . . . .
N9X C4X C5X C6X 179(3) . . . .
C2X N1X C6X N6X 178.0(16) . . . .
C2X N1X C6X C5X 3(3) . . . .
N7X C5X C6X N1X 176(3) . . . .
C4X C5X C6X N1X -2(4) . . . .
N7X C5X C6X N6X 1(5) . . . .
C4X C5X C6X N6X -177(3) . . . .
C4X C5X N7X C8X -3(4) . . . .
C6X C5X N7X C8X 179(3) . . . .
C5X N7X C8X N9X 4(4) . . . .
N7X C8X N9X C4X -4(5) . . . .
N7X C8X N9X C1RX 176(3) . . . .
N3X C4X N9X C8X -180(4) . . . .
C5X C4X N9X C8X 2(4) . . . .
N3X C4X N9X C1RX 0(6) . . . .
C5X C4X N9X C1RX -178(3) . . . .
C6Y N1Y C2Y O2Y 179(2) . . . .
C1RY N1Y C2Y O2Y 17(3) . . . .
C6Y N1Y C2Y N3Y -4(3) . . . .
C1RY N1Y C2Y N3Y -166(3) . . . .
O2Y C2Y N3Y C4Y -177(2) . . . .
N1Y C2Y N3Y C4Y 6(3) . . . .
C2Y N3Y C4Y O4Y 176(2) . . . .
C2Y N3Y C4Y C5Y -5(4) . . . .
O4Y C4Y C5Y C6Y -180(3) . . . .
N3Y C4Y C5Y C6Y 1(5) . . . .
C2Y N1Y C6Y C5Y 1(5) . . . .
C1RY N1Y C6Y C5Y 163(4) . . . .
C4Y C5Y C6Y N1Y 0(5) . . . .
C4RY O1RY C1RY N1Y -128(4) . . . .
C4RY O1RY C1RY C2RY -4(6) . . . .
C6Y N1Y C1RY O1RY 82(4) . . . .
C2Y N1Y C1RY O1RY -115(3) . . . .
C6Y N1Y C1RY C2RY -42(5) . . . .
C2Y N1Y C1RY C2RY 120(4) . . . .
O1RY C1RY C2RY O2RY 177(5) . . . .
N1Y C1RY C2RY O2RY -63(7) . . . .
O1RY C1RY C2RY C3RY 26(6) . . . .
N1Y C1RY C2RY C3RY 145(4) . . . .
O2RY C2RY C3RY O3RY -58(7) . . . .
C1RY C2RY C3RY O3RY 86(5) . . . .
O2RY C2RY C3RY C4RY -178(6) . . . .
C1RY C2RY C3RY C4RY -34(5) . . . .
C1RY O1RY C4RY C5RY 120(5) . . . .
C1RY O1RY C4RY C3RY -19(5) . . . .
O3RY C3RY C4RY O1RY -72(5) . . . .
C2RY C3RY C4RY O1RY 35(4) . . . .
O3RY C3RY C4RY C5RY -173(6) . . . .
C2RY C3RY C4RY C5RY -66(7) . . . .
O1RY C4RY C5RY O24P -139(5) . . . .
C3RY C4RY C5RY O24P -30(8) . . . .
C4RY C5RY O24P P2 180(6) . . . .
O23P P2 O24P C5RY -81(9) . . . .
O22P P2 O24P C5RY 46(9) . . . .
O21P P2 O24P C5RY 161(8) . . . .
O11P P1 O14P C5RX 64(4) . . . .
O12P P1 O14P C5RX -55(5) . . . .
O13P P1 O14P C5RX 174(3) . . . .
C4RX O1RX C1RX N9X -163(3) . . . .
C4RX O1RX C1RX C2RX -40(3) . . . .
C8X N9X C1RX O1RX 76(4) . . . .
C4X N9X C1RX O1RX -104(4) . . . .
C8X N9X C1RX C2RX -38(5) . . . .
C4X N9X C1RX C2RX 143(3) . . . .
O1RX C1RX C2RX O2RX -174(4) . . . .
N9X C1RX C2RX O2RX -61(4) . . . .
O1RX C1RX C2RX C3RX 51(3) . . . .
N9X C1RX C2RX C3RX 164(3) . . . .
O2RX C2RX C3RX O3RX -47(4) . . . .
C1RX C2RX C3RX O3RX 78(3) . . . .
O2RX C2RX C3RX C4RX -167(3) . . . .
C1RX C2RX C3RX C4RX -42(3) . . . .
C1RX O1RX C4RX C5RX 149(4) . . . .
C1RX O1RX C4RX C3RX 10(4) . . . .
O3RX C3RX C4RX O1RX -81(4) . . . .
C2RX C3RX C4RX O1RX 22(4) . . . .
O3RX C3RX C4RX C5RX 171(4) . . . .
C2RX C3RX C4RX C5RX -86(5) . . . .
O1RX C4RX C5RX O14P -81(4) . . . .
C3RX C4RX C5RX O14P 34(5) . . . .
P1 O14P C5RX C4RX -145(3) . . . .
O8N O6V N5N O6N -12(15) . . . .
O7N O6V N5N O6N 172(11) . . . .
O8N O6V N5N O7N 175(6) . . . .
O7N O6V N5N O8N -175(6) . . . .
O6N N5N O7N O6V -177(4) . . . .
O8N N5N O7N O6V 3(4) . . . .
O8N O6V O7N N5N -6(7) . . . .
O7N O6V O8N N5N 5(6) . . . .
O6N N5N O8N O6V 176(5) . . . .
O7N N5N O8N O6V -5(6) . . . .
