#------------------------------------------------------------------------------
#$Date: 2017-02-02 18:56:13 +0200 (Thu, 02 Feb 2017) $
#$Revision: 191209 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/51/1545195.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_1545195
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            'C152 H239 N64 O97 P2 Pt6'
_chemical_formula_weight         5747.55
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 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                   28.765(8)
_cell_length_b                   28.765(8)
_cell_length_c                   28.673(8)
_cell_measurement_reflns_used    8267
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      21.1775
_cell_measurement_theta_min      2.239
_cell_volume                     23725(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1471
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            280722
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.640
_exptl_absorpt_correction_T_max  0.8389
_exptl_absorpt_correction_T_min  0.7847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11492
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.027(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         29541
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0931P)²+53.3548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                17597
_reflns_number_total             29541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.100-s3.cif
_cod_data_source_block           sawa50
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      P4(3)2(1)2
_cod_database_code               1545195
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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 0.588642(16) 0.021145(16) -0.170335(16) 0.04054(11) Uani 1 1 d . . .
Pt2 Pt 1.173710(15) 0.050358(16) -0.140382(16) 0.03911(11) Uani 1 1 d . . .
Pt3 Pt 0.810883(15) 0.233412(16) 0.056517(15) 0.03795(11) Uani 1 1 d . . .
P1 P 1.35556(13) 0.74424(16) 0.04802(13) 0.0621(10) Uani 1 1 d . . .
N1A N 1.1189(3) 0.0946(3) -0.1400(3) 0.035(2) Uani 1 1 d . . .
N2A N 0.8501(3) 0.2292(3) -0.0019(3) 0.035(2) Uani 1 1 d . . .
N3A N 0.9748(3) 0.1881(3) -0.1152(3) 0.038(2) Uani 1 1 d . . .
C1A C 1.1157(4) 0.1231(4) -0.1759(4) 0.045(3) Uani 1 1 d . . .
H1AA H 1.1385 0.1215 -0.1998 0.053 Uiso 1 1 calc R . .
C2A C 1.0795(4) 0.1559(4) -0.1797(4) 0.042(3) Uani 1 1 d . . .
H2AA H 1.0785 0.1776 -0.2047 0.051 Uiso 1 1 calc R . .
C3A C 1.0453(4) 0.1553(4) -0.1456(4) 0.038(2) Uani 1 1 d . . .
C4A C 1.0479(4) 0.1233(4) -0.1092(4) 0.044(3) Uani 1 1 d . . .
H4AA H 1.0243 0.1218 -0.0860 0.053 Uiso 1 1 calc R . .
C5A C 1.0855(4) 0.0938(4) -0.1080(4) 0.042(3) Uani 1 1 d . . .
H5AA H 1.0878 0.0720 -0.0832 0.050 Uiso 1 1 calc R . .
C6A C 0.8757(4) 0.1908(4) -0.0088(4) 0.050(3) Uani 1 1 d . . .
H6AA H 0.8736 0.1658 0.0127 0.060 Uiso 1 1 calc R . .
C7A C 0.9058(4) 0.1870(4) -0.0475(4) 0.043(3) Uani 1 1 d . . .
H7AA H 0.9243 0.1599 -0.0519 0.051 Uiso 1 1 calc R . .
C8A C 0.9077(4) 0.2222(4) -0.0776(3) 0.033(2) Uani 1 1 d . . .
C9A C 0.8798(4) 0.2613(4) -0.0716(4) 0.043(3) Uani 1 1 d . . .
H9AA H 0.8803 0.2862 -0.0933 0.051 Uiso 1 1 calc R . .
C10A C 0.8517(4) 0.2626(4) -0.0334(4) 0.040(3) Uani 1 1 d . . .
H10A H 0.8321 0.2889 -0.0293 0.048 Uiso 1 1 calc R . .
C11A C 1.0054(4) 0.1894(4) -0.1480(4) 0.038(2) Uani 1 1 d . . .
C12A C 0.9416(3) 0.2206(4) -0.1172(4) 0.037(2) Uani 1 1 d . . .
N1B N 0.6437(3) 0.0277(3) -0.2130(3) 0.037(2) Uani 1 1 d . . .
N2B N 0.7812(3) -0.0058(3) -0.3161(3) 0.036(2) Uani 1 1 d . . .
N3B N 0.7472(3) 0.0619(3) -0.3493(3) 0.036(2) Uani 1 1 d . . .
C1B C 0.6447(4) 0.0594(4) -0.2469(4) 0.046(3) Uani 1 1 d . . .
H1BA H 0.6203 0.0816 -0.2480 0.055 Uiso 1 1 calc R . .
C2B C 0.6788(4) 0.0620(4) -0.2804(4) 0.039(2) Uani 1 1 d . . .
H2BA H 0.6777 0.0850 -0.3040 0.046 Uiso 1 1 calc R . .
C3B C 0.7148(4) 0.0302(4) -0.2787(4) 0.040(3) Uani 1 1 d . . .
C4B C 0.7505(4) 0.0290(4) -0.3166(4) 0.041(3) Uani 1 1 d . . .
C5B C 0.7145(4) -0.0031(4) -0.2438(4) 0.047(3) Uani 1 1 d . . .
H5BA H 0.7389 -0.0253 -0.2418 0.057 Uiso 1 1 calc R . .
C6B C 0.6799(5) -0.0038(4) -0.2130(4) 0.054(3) Uani 1 1 d . . .
H6BA H 0.6801 -0.0273 -0.1898 0.064 Uiso 1 1 calc R . .
N1C N 0.7620(3) 0.1942(3) 0.0243(3) 0.0331(18) Uani 1 1 d . . .
N2C N 0.6223(3) 0.0544(3) -0.1184(3) 0.043(2) Uani 1 1 d . . .
C1C C 0.7605(4) 0.1498(4) 0.0312(4) 0.048(3) Uani 1 1 d . . .
H1CA H 0.7805 0.1372 0.0544 0.058 Uiso 1 1 calc R . .
C2C C 0.7323(4) 0.1194(4) 0.0077(4) 0.046(3) Uani 1 1 d . . .
H2CA H 0.7333 0.0870 0.0136 0.056 Uiso 1 1 calc R . .
C3C C 0.7021(4) 0.1382(4) -0.0251(4) 0.039(3) Uani 1 1 d . . .
C4C C 0.7023(4) 0.1868(4) -0.0314(4) 0.042(3) Uani 1 1 d . . .
H4CA H 0.6812 0.2009 -0.0526 0.050 Uiso 1 1 calc R . .
C5C C 0.7328(4) 0.2133(4) -0.0072(4) 0.040(3) Uani 1 1 d . . .
H5CA H 0.7336 0.2459 -0.0124 0.048 Uiso 1 1 calc R . .
C6C C 0.6618(4) 0.0390(4) -0.0996(4) 0.041(3) Uani 1 1 d . . .
H6CA H 0.6728 0.0089 -0.1079 0.049 Uiso 1 1 calc R . .
C7C C 0.6872(4) 0.0651(4) -0.0686(4) 0.042(3) Uani 1 1 d . . .
H7CA H 0.7153 0.0530 -0.0561 0.050 Uiso 1 1 calc R . .
C8C C 0.6725(4) 0.1082(4) -0.0555(4) 0.043(3) Uani 1 1 d . . .
C9C C 0.6303(4) 0.1240(4) -0.0742(4) 0.049(3) Uani 1 1 d . . .
H9CA H 0.6182 0.1535 -0.0655 0.059 Uiso 1 1 calc R . .
C10C C 0.6065(4) 0.0965(4) -0.1052(4) 0.043(3) Uani 1 1 d . . .
H10B H 0.5780 0.1075 -0.1177 0.051 Uiso 1 1 calc R . .
N1D N 1.1369(3) 0.0057(3) -0.1814(3) 0.039(2) Uani 1 1 d . . .
C1D C 1.1400(5) 0.0068(4) -0.2264(5) 0.052(3) Uani 1 1 d . . .
H1DA H 1.1608 0.0282 -0.2406 0.063 Uiso 1 1 calc R . .
C2D C 1.1135(4) -0.0225(5) -0.2544(5) 0.055(3) Uani 1 1 d . . .
H2DA H 1.1170 -0.0211 -0.2874 0.066 Uiso 1 1 calc R . .
C3D C 1.0827(4) -0.0531(4) -0.2355(4) 0.039(3) Uani 1 1 d . . .
C4D C 1.0804(5) -0.0523(4) -0.1878(4) 0.051(3) Uani 1 1 d . . .
H4DA H 1.0588 -0.0722 -0.1726 0.061 Uiso 1 1 calc R . .
C5D C 1.1074(4) -0.0245(4) -0.1618(4) 0.047(3) Uani 1 1 d . . .
H5DA H 1.1056 -0.0263 -0.1288 0.056 Uiso 1 1 calc R . .
N11 N 0.5505(3) -0.0108(4) -0.2206(4) 0.049(2) Uani 1 1 d . . .
H11A H 0.5390 0.0109 -0.2412 0.059 Uiso 1 1 calc R . .
H11B H 0.5688 -0.0313 -0.2370 0.059 Uiso 1 1 calc R . .
N12 N 0.5315(4) 0.0096(4) -0.1302(4) 0.060(3) Uani 1 1 d . . .
H12A H 0.5378 -0.0132 -0.1086 0.072 Uiso 1 1 calc R . .
H12B H 0.5238 0.0363 -0.1144 0.072 Uiso 1 1 calc R . .
N21 N 1.2141(3) 0.0916(4) -0.0997(4) 0.054(3) Uani 1 1 d . . .
H21A H 1.2239 0.1171 -0.1164 0.064 Uiso 1 1 calc R . .
H21B H 1.1973 0.1020 -0.0745 0.064 Uiso 1 1 calc R . .
N22 N 1.2322(4) 0.0102(4) -0.1416(4) 0.052(3) Uani 1 1 d . . .
H22A H 1.2279 -0.0160 -0.1237 0.062 Uiso 1 1 calc R . .
H22B H 1.2385 0.0010 -0.1717 0.062 Uiso 1 1 calc R . .
N31 N 0.8599(3) 0.2702(4) 0.0927(3) 0.049(2) Uani 1 1 d . . .
H31A H 0.8840 0.2509 0.1010 0.059 Uiso 1 1 calc R . .
H31B H 0.8716 0.2936 0.0742 0.059 Uiso 1 1 calc R . .
N32 N 0.7740(3) 0.2403(3) 0.1162(3) 0.040(2) Uani 1 1 d . . .
H32A H 0.7510 0.2622 0.1124 0.048 Uiso 1 1 calc R . .
H32B H 0.7603 0.2124 0.1239 0.048 Uiso 1 1 calc R . .
C11 C 0.5119(4) -0.0358(5) -0.1980(5) 0.052(3) Uani 1 1 d . . .
H11C H 0.5246 -0.0647 -0.1835 0.063 Uiso 1 1 calc R . .
C12 C 0.4927(4) -0.0048(5) -0.1595(4) 0.051(3) Uani 1 1 d . . .
H12C H 0.4774 0.0231 -0.1734 0.062 Uiso 1 1 calc R . .
C13 C 0.4569(5) -0.0332(6) -0.1319(5) 0.071(4) Uani 1 1 d . . .
H13A H 0.4717 -0.0615 -0.1192 0.085 Uiso 1 1 calc R . .
H13B H 0.4450 -0.0145 -0.1054 0.085 Uiso 1 1 calc R . .
C14 C 0.4169(5) -0.0466(6) -0.1638(6) 0.081(5) Uani 1 1 d . . .
H14A H 0.3934 -0.0645 -0.1460 0.098 Uiso 1 1 calc R . .
H14B H 0.4017 -0.0182 -0.1760 0.098 Uiso 1 1 calc R . .
C15 C 0.4347(5) -0.0758(6) -0.2041(6) 0.074(5) Uani 1 1 d . . .
H15A H 0.4085 -0.0835 -0.2251 0.089 Uiso 1 1 calc R . .
H15B H 0.4476 -0.1053 -0.1919 0.089 Uiso 1 1 calc R . .
C16 C 0.4731(4) -0.0497(5) -0.2323(5) 0.057(3) Uani 1 1 d . . .
H16A H 0.4858 -0.0701 -0.2570 0.068 Uiso 1 1 calc R . .
H16B H 0.4599 -0.0216 -0.2473 0.068 Uiso 1 1 calc R . .
C21 C 1.2541(4) 0.0651(5) -0.0838(4) 0.051(3) Uani 1 1 d . . .
H21C H 1.2430 0.0431 -0.0592 0.062 Uiso 1 1 calc R . .
C22 C 1.2706(4) 0.0369(5) -0.1235(4) 0.052(3) Uani 1 1 d . . .
H22C H 1.2808 0.0589 -0.1486 0.062 Uiso 1 1 calc R . .
C23 C 1.3123(5) 0.0050(6) -0.1119(5) 0.074(5) Uani 1 1 d . . .
H23A H 1.3227 -0.0112 -0.1405 0.089 Uiso 1 1 calc R . .
H23B H 1.3026 -0.0187 -0.0889 0.089 Uiso 1 1 calc R . .
C24 C 1.3534(6) 0.0340(7) -0.0915(5) 0.082(5) Uani 1 1 d . . .
H24A H 1.3779 0.0128 -0.0800 0.099 Uiso 1 1 calc R . .
H24B H 1.3670 0.0537 -0.1163 0.099 Uiso 1 1 calc R . .
C25 C 1.3362(5) 0.0652(7) -0.0509(6) 0.091(6) Uani 1 1 d . . .
H25A H 1.3615 0.0867 -0.0420 0.109 Uiso 1 1 calc R . .
H25B H 1.3294 0.0452 -0.0236 0.109 Uiso 1 1 calc R . .
C26 C 1.2918(5) 0.0943(6) -0.0626(5) 0.072(4) Uani 1 1 d . . .
H26A H 1.2800 0.1089 -0.0337 0.087 Uiso 1 1 calc R . .
H26B H 1.3003 0.1195 -0.0846 0.087 Uiso 1 1 calc R . .
C31 C 0.8387(4) 0.2900(4) 0.1343(4) 0.043(3) Uani 1 1 d . . .
H31C H 0.8199 0.3176 0.1245 0.051 Uiso 1 1 calc R . .
C32 C 0.8065(5) 0.2552(4) 0.1542(4) 0.046(3) Uani 1 1 d . . .
H32C H 0.8249 0.2276 0.1647 0.056 Uiso 1 1 calc R . .
C33 C 0.7789(6) 0.2747(5) 0.1964(4) 0.062(4) Uani 1 1 d . . .
H33A H 0.7578 0.2507 0.2092 0.074 Uiso 1 1 calc R . .
H33B H 0.7601 0.3020 0.1868 0.074 Uiso 1 1 calc R . .
C34 C 0.8163(7) 0.2895(5) 0.2343(5) 0.088(6) Uani 1 1 d . . .
H34A H 0.8005 0.3031 0.2618 0.106 Uiso 1 1 calc R . .
H34B H 0.8339 0.2618 0.2448 0.106 Uiso 1 1 calc R . .
C35 C 0.8501(7) 0.3257(5) 0.2130(5) 0.083(6) Uani 1 1 d . . .
H35A H 0.8327 0.3541 0.2042 0.099 Uiso 1 1 calc R . .
H35B H 0.8739 0.3344 0.2364 0.099 Uiso 1 1 calc R . .
C36 C 0.8733(6) 0.3061(6) 0.1711(5) 0.075(5) Uani 1 1 d . . .
H36A H 0.8929 0.2794 0.1805 0.090 Uiso 1 1 calc R . .
H36B H 0.8939 0.3300 0.1573 0.090 Uiso 1 1 calc R . .
O11P O 1.3779(3) 0.6952(4) 0.0539(3) 0.061(2) Uani 1 1 d . . .
O12P O 1.3342(4) 0.7498(5) 0.0020(3) 0.083(3) Uani 1 1 d . . .
O13P O 1.3913(3) 0.7765(4) 0.0624(4) 0.084(3) Uani 1 1 d . . .
O14P O 1.3122(3) 0.7427(3) 0.0829(3) 0.051(2) Uani 1 1 d . . .
N1X N 1.5431(4) 0.5536(4) -0.1069(4) 0.052(3) Uani 1 1 d . . .
C2X C 1.5043(4) 0.5353(4) -0.0860(5) 0.053(3) Uani 1 1 d . . .
H2XA H 1.4900 0.5108 -0.1029 0.064 Uiso 1 1 calc R . .
N3X N 1.4838(4) 0.5458(4) -0.0467(4) 0.056(3) Uani 1 1 d . . .
C4X C 1.5055(4) 0.5818(5) -0.0272(4) 0.045(3) Uani 1 1 d . . .
C5X C 1.5457(4) 0.6041(4) -0.0423(4) 0.044(3) Uani 1 1 d . . .
C6X C 1.5645(4) 0.5890(4) -0.0843(4) 0.045(3) Uani 1 1 d . . .
N6X N 1.6027(3) 0.6071(3) -0.1028(4) 0.048(2) Uani 1 1 d . . .
H6XA H 1.6136 0.5961 -0.1293 0.058 Uiso 1 1 calc R . .
H6XB H 1.6171 0.6301 -0.0887 0.058 Uiso 1 1 calc R . .
N7X N 1.5562(4) 0.6399(4) -0.0130(4) 0.053(3) Uani 1 1 d . . .
C8X C 1.5246(4) 0.6381(5) 0.0211(4) 0.050(3) Uani 1 1 d . . .
H8XA H 1.5232 0.6591 0.0466 0.060 Uiso 1 1 calc R . .
N9X N 1.4943(4) 0.6017(4) 0.0142(4) 0.054(3) Uani 1 1 d . B .
O1RX O 1.4139(3) 0.6057(3) 0.0234(3) 0.060(2) Uani 1 1 d U B .
C1RX C 1.4547(5) 0.5878(6) 0.0434(5) 0.069(4) Uani 1 1 d DU . .
H1RB H 1.4533 0.5536 0.0500 0.083 Uiso 1 1 calc R A 1
C2RX C 1.4537(12) 0.6203(13) 0.0904(11) 0.071(9) Uani 0.48 1 d PDU B 1
H2RC H 1.4750 0.6097 0.1153 0.086 Uiso 0.48 1 calc PR B 1
H2RD H 1.4579 0.6539 0.0840 0.086 Uiso 0.48 1 calc PR B 1
C3RX C 1.3991(13) 0.6050(19) 0.0987(15) 0.076(10) Uani 0.48 1 d PDU B 1
H3RC H 1.4069 0.5724 0.0894 0.091 Uiso 0.48 1 calc PR B 1
O3RX O 1.3939(8) 0.5921(11) 0.1402(8) 0.088(8) Uani 0.48 1 d PU B 1
H3RD H 1.3667 0.5983 0.1490 0.132 Uiso 0.48 1 calc PR B 1
O201 O 0.5005(14) 0.3918(13) -0.1290(14) 0.147(12) Uiso 0.48 1 d P C 1
C2RZ C 1.4542(15) 0.5978(16) 0.0913(13) 0.087(9) Uani 0.52 1 d PU B 2
H2RE H 1.4796 0.6199 0.0982 0.104 Uiso 0.52 1 calc PR B 2
H2RF H 1.4605 0.5688 0.1088 0.104 Uiso 0.52 1 calc PR B 2
C3RZ C 1.4078(13) 0.6187(18) 0.1089(11) 0.071(7) Uani 0.52 1 d PU B 2
H3RB H 1.4035 0.6440 0.1324 0.085 Uiso 0.52 1 calc PR B 2
O0RZ O 1.3980(10) 0.5529(10) 0.1174(9) 0.108(8) Uani 0.52 1 d PU B 2
H0RA H 1.3749 0.5487 0.1349 0.162 Uiso 0.52 1 calc PR B 2
O202 O 0.4684(14) 0.4597(14) -0.1774(14) 0.169(14) Uiso 0.52 1 d P D 2
C4RX C 1.3798(5) 0.6117(6) 0.0587(5) 0.063(3) Uani 1 1 d U . .
H4RB H 1.3582 0.5847 0.0547 0.076 Uiso 1 1 calc R B 1
C5RX C 1.3501(4) 0.6542(6) 0.0490(5) 0.064(4) Uani 1 1 d U B .
H5RA H 1.3375 0.6525 0.0169 0.077 Uiso 1 1 calc R . .
H5RB H 1.3237 0.6553 0.0711 0.077 Uiso 1 1 calc R . .
N1Y N 1.2587(4) 0.8207(3) 0.2084(3) 0.045(2) Uani 1 1 d . . .
C2Y C 1.2193(4) 0.8471(4) 0.2057(4) 0.042(3) Uani 1 1 d . . .
O2Y O 1.1921(3) 0.8474(3) 0.1728(3) 0.0476(19) Uani 1 1 d . . .
N3Y N 1.2120(4) 0.8755(3) 0.2435(3) 0.047(2) Uani 1 1 d . . .
H3YA H 1.1874 0.8936 0.2424 0.056 Uiso 1 1 calc R . .
C4Y C 1.2381(5) 0.8785(4) 0.2814(5) 0.055(3) Uani 1 1 d . . .
O4Y O 1.2281(4) 0.9067(4) 0.3134(3) 0.078(3) Uani 1 1 d . . .
C5Y C 1.2744(5) 0.8484(5) 0.2855(4) 0.056(3) Uani 1 1 d . . .
C6Y C 1.2842(5) 0.8198(4) 0.2475(4) 0.057(4) Uani 1 1 d . . .
H6YA H 1.3098 0.7991 0.2493 0.068 Uiso 1 1 calc R . .
C7Y C 1.3053(7) 0.8468(5) 0.3269(6) 0.084(5) Uani 1 1 d . . .
H7YA H 1.2943 0.8691 0.3503 0.126 Uiso 1 1 calc R . .
H7YB H 1.3371 0.8549 0.3177 0.126 Uiso 1 1 calc R . .
H7YC H 1.3050 0.8154 0.3402 0.126 Uiso 1 1 calc R . .
O1RY O 1.2572(3) 0.7442(3) 0.1830(3) 0.057(2) Uani 1 1 d . F .
C1RY C 1.2684(4) 0.7897(4) 0.1683(4) 0.041(3) Uani 1 1 d . . .
H1RA H 1.2492 0.7988 0.1407 0.049 Uiso 1 1 calc R . .
C2RY C 1.3195(5) 0.7858(5) 0.1549(5) 0.060(4) Uani 1 1 d . . .
H2RA H 1.3288 0.8111 0.1333 0.071 Uiso 1 1 calc R . .
H2RB H 1.3398 0.7867 0.1828 0.071 Uiso 1 1 calc R . .
C3RY C 1.3216(4) 0.7390(5) 0.1312(4) 0.053(3) Uani 1 1 d . F .
H3RA H 1.3522 0.7234 0.1368 0.063 Uiso 1 1 calc R . .
C4RY C 1.2819(4) 0.7123(4) 0.1540(4) 0.047(3) Uani 1 1 d . . .
H4RA H 1.2601 0.7039 0.1282 0.056 Uiso 1 1 calc R E 1
C5RY C 1.2870(10) 0.6693(12) 0.1833(11) 0.038(8) Uani 0.49 1 d P F 1
H5RE H 1.3079 0.6758 0.2100 0.045 Uiso 0.49 1 calc PR F 1
H5RF H 1.2563 0.6602 0.1959 0.045 Uiso 0.49 1 calc PR F 1
O5RY O 1.3053(6) 0.6329(6) 0.1563(5) 0.047(4) Uani 0.49 1 d P F 1
H5RC H 1.3341 0.6311 0.1607 0.070 Uiso 0.49 1 calc PR F 1
C5RZ C 1.3074(12) 0.6771(15) 0.1881(10) 0.056(10) Uani 0.51 1 d PU F 2
H5RG H 1.3271 0.6556 0.1698 0.068 Uiso 0.51 1 calc PR F 2
H5RH H 1.3278 0.6945 0.2097 0.068 Uiso 0.51 1 calc PR F 2
O5RZ O 1.2731(8) 0.6503(6) 0.2150(6) 0.069(6) Uani 0.51 1 d PU F 2
H5RD H 1.2867 0.6290 0.2298 0.104 Uiso 0.51 1 calc PR F 2
N1S N 0.6139(4) 0.2526(4) 0.3715(4) 0.060(3) Uani 1 1 d . . .
C2S C 0.5989(6) 0.2675(5) 0.3316(5) 0.068(4) Uani 1 1 d . . .
H2SA H 0.6170 0.2914 0.3177 0.082 Uiso 1 1 calc R . .
N3S N 0.5613(5) 0.2540(5) 0.3068(5) 0.081(4) Uani 1 1 d . . .
C4S C 0.5388(5) 0.2169(5) 0.3314(5) 0.058(4) Uani 1 1 d . . .
C5S C 0.5515(6) 0.1971(6) 0.3728(5) 0.065(4) Uani 1 1 d . . .
C6S C 0.5920(5) 0.2173(6) 0.3950(6) 0.069(4) Uani 1 1 d . . .
N6S N 0.6066(4) 0.2026(5) 0.4373(4) 0.073(4) Uani 1 1 d . . .
H6SA H 0.6309 0.2158 0.4505 0.088 Uiso 1 1 calc R . .
H6SB H 0.5920 0.1799 0.4516 0.088 Uiso 1 1 calc R . .
N7S N 0.5227(5) 0.1620(4) 0.3874(4) 0.071(3) Uani 1 1 d . . .
C8S C 0.4906(5) 0.1599(6) 0.3540(6) 0.070(4) Uani 1 1 d . . .
H8SA H 0.4651 0.1389 0.3540 0.084 Uiso 1 1 calc R . .
N9S N 0.4997(5) 0.1937(4) 0.3176(5) 0.074(4) Uani 1 1 d . . .
H9SA H 0.4834 0.1983 0.2921 0.089 Uiso 1 1 calc R . .
N1N N 0.5694(4) -0.1602(4) -0.2694(4) 0.059(3) Uiso 1 1 d . . .
O2N O 0.5949(4) -0.1495(4) -0.3029(4) 0.075(3) Uiso 1 1 d . . .
O3N O 0.5551(4) -0.1285(4) -0.2408(4) 0.085(3) Uiso 1 1 d . . .
O4N O 0.5567(3) -0.2012(3) -0.2642(3) 0.067(3) Uiso 1 1 d . . .
N9N N 0.7011(9) 0.1434(10) 0.1368(9) 0.171(9) Uiso 1 1 d D . .
O10N O 0.7408(7) 0.1525(6) 0.1508(6) 0.140(6) Uiso 1 1 d D . .
O11N O 0.6918(11) 0.1012(10) 0.1589(10) 0.250(12) Uiso 1 1 d D . .
O12N O 0.6715(7) 0.1546(6) 0.1043(7) 0.146(6) Uiso 1 1 d D . .
N13N N 0.5418(10) 0.1303(10) 0.0122(10) 0.184(10) Uiso 1 1 d D . .
O14N O 0.5640(7) 0.0868(7) 0.0136(7) 0.160(7) Uiso 1 1 d D . .
O15N O 0.5774(12) 0.1497(12) 0.0342(11) 0.276(15) Uiso 1 1 d D . .
O16N O 0.5097(6) 0.1448(6) -0.0163(6) 0.140(6) Uiso 1 1 d D . .
O1 O 1.3819(5) 0.8696(5) 0.0733(5) 0.109(4) Uiso 1 1 d . . .
O2 O 0.5880(4) 0.2704(4) 0.9998(4) 0.089(3) Uiso 1 1 d . . .
O3 O 0.6142(4) -0.0549(4) -0.2853(4) 0.076(3) Uiso 1 1 d . . .
O4 O 0.6243(10) 0.0736(10) 0.0828(10) 0.235(11) Uiso 1 1 d . . .
O5 O 0.9932(13) 0.3119(13) 0.4335(12) 0.294(15) Uiso 1 1 d . . .
O6 O 0.5896(6) 0.0162(5) 0.1569(5) 0.122(5) Uiso 1 1 d . . .
O7 O 0.5233(6) 0.5518(7) 0.1991(6) 0.150(6) Uiso 1 1 d . . .
O8 O 1.2070(4) 0.9781(4) 0.3709(4) 0.092(4) Uiso 1 1 d . . .
O9 O 0.4479(4) 0.7650(4) 0.1369(4) 0.094(4) Uiso 1 1 d . . .
O10 O 0.6470(4) 0.2472(4) 0.0754(4) 0.085(3) Uiso 1 1 d . . .
O11 O 0.8109(4) 0.7877(4) 0.3304(4) 0.076(3) Uiso 1 1 d . . .
O12 O 0.4946(5) 0.2360(5) 0.0136(5) 0.104(4) Uiso 1 1 d . . .
O13 O 1.6595(6) 0.5741(6) -0.1854(6) 0.145(6) Uiso 1 1 d D . .
O14 O 0.7944(7) 0.1566(7) -0.0936(6) 0.155(7) Uiso 1 1 d . . .
O15 O 0.4428(8) 0.6037(8) 0.2199(8) 0.183(8) Uiso 1 1 d . . .
N17N N 1.414(2) 0.831(2) 0.2301(19) 0.19(2) Uiso 0.50 1 d PD G 1
O18N O 1.4079(18) 0.8006(17) 0.2650(18) 0.202(18) Uiso 0.50 1 d PD G 1
O19N O 1.409(3) 0.845(3) 0.187(2) 0.31(3) Uiso 0.50 1 d PD G 1
O20N O 1.4363(18) 0.8533(18) 0.2651(19) 0.21(2) Uiso 0.50 1 d PD G 1
N25N N 1.4204(14) 0.7730(16) 0.3880(11) 0.170(17) Uiso 0.50 1 d PDU H 1
O26N O 1.4179(18) 0.768(2) 0.3416(10) 0.27(3) Uiso 0.50 1 d PDU H 1
O27N O 1.3883(5) 0.7551(5) 0.4100(5) 0.037(3) Uiso 0.50 1 d PDU H 1
O28N O 1.4547(10) 0.8028(10) 0.3973(11) 0.130(10) Uiso 0.50 1 d PDU H 1
N29M N 0.3534(16) 0.6466(16) -0.2500 0.20(3) Uiso 0.40 2 d SPDU I 1
O30M O 0.328(4) 0.681(3) -0.237(4) 0.24(4) Uiso 0.20 1 d PDU I 1
O31M O 0.373(2) 0.6459(18) -0.2884(13) 0.068(14) Uiso 0.20 1 d PDU I 1
O32M O 0.337(3) 0.605(2) -0.235(3) 0.17(3) Uiso 0.20 1 d PDU I 1
O103 O 0.4283(9) 0.2701(10) -0.0399(9) 0.101(8) Uiso 0.50 1 d P J 1
O107 O 1.4163(12) 0.7120(11) 0.2155(11) 0.129(10) Uiso 0.50 1 d P K 1
O112 O 0.3121(15) 0.5027(15) -0.2434(15) 0.166(14) Uiso 0.50 1 d P L 1
O114 O 1.4190(10) 0.3089(10) 0.1415(11) 0.107(8) Uiso 0.50 1 d P M 1
O115 O 1.3485(13) 0.3469(13) 0.0180(11) 0.140(12) Uiso 0.50 1 d P N 1
N21N N 1.365(2) 0.352(2) 0.118(2) 0.27(4) Uiso 0.50 1 d PD O 2
O22N O 1.3778(10) 0.3707(11) 0.1575(11) 0.117(9) Uiso 0.50 1 d PD O 2
O23N O 1.332(3) 0.374(2) 0.093(2) 0.29(3) Uiso 0.50 1 d PD O 2
O24N O 1.3927(17) 0.318(2) 0.1020(15) 0.22(2) Uiso 0.50 1 d PD O 2
N29N N 0.3389(13) 0.6611(13) -0.2500 0.128(14) Uiso 0.60 2 d SPDU P 2
O30N O 0.3702(14) 0.6298(14) -0.2500 0.24(3) Uiso 0.60 2 d SPDU P 2
O31N O 0.3022(12) 0.6576(14) -0.2267(13) 0.077(10) Uiso 0.30 1 d PDU P 2
O32N O 0.348(2) 0.664(2) -0.2944(11) 0.145(19) Uiso 0.30 1 d PDU P 2
O101 O 1.2799(13) 0.4822(13) 0.1924(14) 0.155(13) Uiso 0.50 1 d P Q 2
O102 O 1.6516(15) 0.5632(15) -0.2753(10) 0.173(15) Uiso 0.50 1 d PD R 2
O104 O 0.497(2) 0.297(2) -0.087(2) 0.117(19) Uiso 0.25 1 d P S 2
O106 O 1.4960(6) 0.9357(6) 0.2261(5) 0.048(4) Uiso 0.50 1 d P T 2
O108 O 1.4073(14) 0.7657(13) 0.2192(14) 0.070(11) Uiso 0.25 1 d PD U 2
O109 O 1.4403(19) 0.8525(14) 0.222(2) 0.098(15) Uiso 0.25 1 d PD V 2
O110 O 1.4354(11) 0.6811(11) 0.2734(11) 0.125(10) Uiso 0.50 1 d P W 2
O113 O 1.4413(9) 0.2947(8) 0.1731(9) 0.089(7) Uiso 0.50 1 d PD X 2
O116 O 0.3310(8) 0.5471(9) -0.2453(8) 0.088(7) Uiso 0.50 1 d P Y 2
O117 O 0.3769(17) 0.4789(17) -0.2156(17) 0.195(18) Uiso 0.50 1 d P Z 2
O105 O 1.4160(6) 0.9159(6) 0.1496(6) 0.057(4) Uiso 0.50 1 d P . .
O111 O 0.437(3) 0.526(3) -0.249(3) 0.18(3) 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
N1B Pt1 N2C 91.5(4) . .
N1B Pt1 N11 92.1(4) . .
N2C Pt1 N11 176.0(4) . .
N1B Pt1 N12 175.1(4) . .
N2C Pt1 N12 92.8(4) . .
N11 Pt1 N12 83.7(4) . .
N1A Pt2 N21 94.3(4) . .
N1A Pt2 N1D 89.7(4) . .
N21 Pt2 N1D 176.0(4) . .
N1A Pt2 N22 175.5(4) . .
N21 Pt2 N22 82.4(4) . .
N1D Pt2 N22 93.6(4) . .
N2A Pt3 N32 176.9(4) . .
N2A Pt3 N1C 88.6(3) . .
N32 Pt3 N1C 94.4(4) . .
N2A Pt3 N31 93.9(4) . .
N32 Pt3 N31 83.2(4) . .
N1C Pt3 N31 176.3(4) . .
O13P P1 O12P 119.0(7) . .
O13P P1 O11P 104.9(6) . .
O12P P1 O11P 111.8(7) . .
O13P P1 O14P 113.2(6) . .
O12P P1 O14P 103.8(5) . .
O11P P1 O14P 103.2(5) . .
C1A N1A C5A 120.0(9) . .
C1A N1A Pt2 116.1(7) . .
C5A N1A Pt2 123.7(7) . .
C10A N2A C6A 118.6(9) . .
C10A N2A Pt3 122.9(7) . .
C6A N2A Pt3 118.5(7) . .
C11A N3A C12A 115.9(10) . .
N1A C1A C2A 121.9(11) . .
C3A C2A C1A 117.4(11) . .
C2A C3A C4A 119.9(10) . .
C2A C3A C11A 119.9(10) . .
C4A C3A C11A 120.3(10) . .
C5A C4A C3A 117.9(11) . .
N1A C5A C4A 122.7(11) . .
N2A C6A C7A 121.1(11) . .
C8A C7A C6A 118.3(11) . .
C7A C8A C9A 120.7(10) . .
C7A C8A C12A 119.6(10) . .
C9A C8A C12A 119.7(10) . .
C10A C9A C8A 117.6(11) . .
N2A C10A C9A 123.5(10) . .
N3A C11A N2B 125.9(10) . 8_664
N3A C11A C3A 117.8(10) . .
N2B C11A C3A 116.3(9) 8_664 .
N3A C12A N3B 124.6(9) . 8_664
N3A C12A C8A 117.1(9) . .
N3B C12A C8A 118.2(9) 8_664 .
C1B N1B C6B 115.6(10) . .
C1B N1B Pt1 121.6(7) . .
C6B N1B Pt1 122.3(8) . .
C11A N2B C4B 114.1(9) 8_664 .
C4B N3B C12A 113.7(9) . 8_664
N1B C1B C2B 124.0(11) . .
C1B C2B C3B 118.5(11) . .
C2B C3B C5B 118.5(11) . .
C2B C3B C4B 120.4(10) . .
C5B C3B C4B 120.8(10) . .
N2B C4B N3B 125.8(11) . .
N2B C4B C3B 117.7(10) . .
N3B C4B C3B 116.4(10) . .
C6B C5B C3B 119.5(11) . .
C5B C6B N1B 123.8(11) . .
C1C N1C C5C 118.9(10) . .
C1C N1C Pt3 120.3(8) . .
C5C N1C Pt3 120.7(8) . .
C6C N2C C10C 118.2(9) . .
C6C N2C Pt1 123.3(8) . .
C10C N2C Pt1 118.2(8) . .
N1C C1C C2C 125.1(12) . .
C1C C2C C3C 117.1(11) . .
C2C C3C C4C 118.0(10) . .
C2C C3C C8C 121.8(10) . .
C4C C3C C8C 120.1(10) . .
C5C C4C C3C 119.7(11) . .
C4C C5C N1C 121.2(11) . .
N2C C6C C7C 122.1(10) . .
C8C C7C C6C 120.8(11) . .
C7C C8C C9C 117.2(11) . .
C7C C8C C3C 120.7(11) . .
C9C C8C C3C 122.0(11) . .
C10C C9C C8C 119.5(11) . .
N2C C10C C9C 122.2(11) . .
C1D N1D C5D 118.6(10) . .
C1D N1D Pt2 121.6(8) . .
C5D N1D Pt2 119.7(8) . .
N1D C1D C2D 121.5(12) . .
C3D C2D C1D 121.1(12) . .
C2D C3D C4D 114.8(11) . .
C2D C3D C3D 121.9(14) . 8_664
C4D C3D C3D 123.2(14) . 8_664
C5D C4D C3D 122.4(12) . .
N1D C5D C4D 121.4(11) . .
C11 N11 Pt1 108.4(7) . .
C12 N12 Pt1 109.9(8) . .
C21 N21 Pt2 109.0(8) . .
C22 N22 Pt2 108.9(8) . .
C31 N31 Pt3 109.2(7) . .
C32 N32 Pt3 108.5(7) . .
N11 C11 C12 107.9(10) . .
N11 C11 C16 113.1(11) . .
C12 C11 C16 110.6(10) . .
N12 C12 C11 107.8(10) . .
N12 C12 C13 111.7(11) . .
C11 C12 C13 107.9(11) . .
C14 C13 C12 109.4(13) . .
C15 C14 C13 110.1(13) . .
C14 C15 C16 111.6(12) . .
C11 C16 C15 107.9(11) . .
N21 C21 C22 107.5(10) . .
N21 C21 C26 113.9(12) . .
C22 C21 C26 112.7(11) . .
N22 C22 C21 108.9(10) . .
N22 C22 C23 110.8(12) . .
C21 C22 C23 114.1(11) . .
C22 C23 C24 110.6(14) . .
C25 C24 C23 110.4(13) . .
C24 C25 C26 114.2(13) . .
C21 C26 C25 112.1(14) . .
N31 C31 C32 108.3(9) . .
N31 C31 C36 114.3(11) . .
C32 C31 C36 110.4(10) . .
C31 C32 N32 107.7(9) . .
C31 C32 C33 112.0(10) . .
N32 C32 C33 110.6(11) . .
C32 C33 C34 106.5(13) . .
C35 C34 C33 109.5(11) . .
C36 C35 C34 110.2(12) . .
C35 C36 C31 112.4(14) . .
C5RX O11P P1 120.3(8) . .
C3RY O14P P1 117.6(7) . .
C6X N1X C2X 116.6(11) . .
N3X C2X N1X 131.0(13) . .
C2X N3X C4X 109.1(11) . .
N3X C4X N9X 125.7(11) . .
N3X C4X C5X 128.2(11) . .
N9X C4X C5X 105.9(11) . .
N7X C5X C6X 133.3(11) . .
N7X C5X C4X 109.8(10) . .
C6X C5X C4X 116.6(12) . .
N6X C6X N1X 118.6(11) . .
N6X C6X C5X 123.1(12) . .
N1X C6X C5X 118.3(11) . .
C8X N7X C5X 105.8(11) . .
N7X C8X N9X 110.8(11) . .
C4X N9X C8X 107.3(10) . .
C4X N9X C1RX 124.5(12) . .
C8X N9X C1RX 128.1(12) . .
C1RX O1RX C4RX 109.2(10) . .
C2RZ C1RX O1RX 108(2) . .
C2RZ C1RX N9X 121(2) . .
O1RX C1RX N9X 108.3(10) . .
C2RZ C1RX C2RX 23(2) . .
O1RX C1RX C2RX 96.4(16) . .
N9X C1RX C2RX 109.0(17) . .
C3RX C2RX C1RX 89(2) . .
O3RX C3RX C2RX 109(3) . .
O3RX C3RX C4RX 147(3) . .
C2RX C3RX C4RX 104(3) . .
C1RX C2RZ C3RZ 114(3) . .
C4RX C3RZ C2RZ 95(3) . .
C4RX C3RZ O0RZ 85(2) . .
C2RZ C3RZ O0RZ 78(3) . .
C3RZ C4RX O1RX 107.2(16) . .
C3RZ C4RX C5RX 110(2) . .
O1RX C4RX C5RX 110.7(11) . .
C3RZ C4RX C3RX 16(3) . .
O1RX C4RX C3RX 109(2) . .
C5RX C4RX C3RX 122(3) . .
O11P C5RX C4RX 109.4(11) . .
C6Y N1Y C2Y 120.9(11) . .
C6Y N1Y C1RY 122.2(11) . .
C2Y N1Y C1RY 116.5(10) . .
O2Y C2Y N1Y 125.2(11) . .
O2Y C2Y N3Y 120.4(11) . .
N1Y C2Y N3Y 114.3(11) . .
C4Y N3Y C2Y 126.9(12) . .
O4Y C4Y N3Y 120.7(14) . .
O4Y C4Y C5Y 121.6(14) . .
N3Y C4Y C5Y 117.7(12) . .
C4Y C5Y C6Y 117.6(12) . .
C4Y C5Y C7Y 123.2(13) . .
C6Y C5Y C7Y 119.1(14) . .
N1Y C6Y C5Y 122.1(13) . .
C1RY O1RY C4RY 107.9(8) . .
O1RY C1RY N1Y 106.3(9) . .
O1RY C1RY C2RY 103.2(10) . .
N1Y C1RY C2RY 115.0(10) . .
C3RY C2RY C1RY 102.6(10) . .
O14P C3RY C2RY 111.4(11) . .
O14P C3RY C4RY 108.3(10) . .
C2RY C3RY C4RY 103.0(10) . .
O1RY C4RY C5RY 104.5(14) . .
O1RY C4RY C3RY 107.5(10) . .
C5RY C4RY C3RY 125.6(15) . .
O1RY C4RY C5RZ 106.4(16) . .
C5RY C4RY C5RZ 23.9(14) . .
C3RY C4RY C5RZ 103.9(15) . .
O5RY C5RY C4RY 110(2) . .
O5RZ C5RZ C4RY 110(2) . .
C2S N1S C6S 121.7(14) . .
N1S C2S N3S 129.5(16) . .
C2S N3S C4S 108.4(14) . .
N9S C4S C5S 105.5(13) . .
N9S C4S N3S 126.4(14) . .
C5S C4S N3S 128.1(15) . .
N7S C5S C4S 114.2(14) . .
N7S C5S C6S 130.3(14) . .
C4S C5S C6S 115.5(15) . .
N6S C6S N1S 121.8(15) . .
N6S C6S C5S 121.3(16) . .
N1S C6S C5S 116.8(14) . .
C8S N7S C5S 103.5(13) . .
N7S C8S N9S 111.2(14) . .
C4S N9S C8S 105.6(13) . .
O4N N1N O2N 120.0(12) . .
O4N N1N O3N 119.7(12) . .
O2N N1N O3N 120.2(12) . .
O10N N9N O12N 142(3) . .
O10N N9N O11N 102(2) . .
O12N N9N O11N 114(3) . .
O16N N13N O15N 135(3) . .
O16N N13N O14N 129(3) . .
O15N N13N O14N 91(2) . .
O19N N17N O18N 153(7) . .
O19N N17N O20N 127(7) . .
O18N N17N O20N 80(4) . .
O27N N25N O28N 136(3) . .
O27N N25N O26N 115(3) . .
O28N N25N O26N 108(2) . .
O31M N29M O31M 141(7) . 8_664
O31M N29M O30M 122(3) . .
O31M N29M O30M 96(6) 8_664 .
O31M N29M O30M 96(6) . 8_664
O31M N29M O30M 122(3) 8_664 8_664
O30M N29M O30M 39(10) . 8_664
O31M N29M O32M 48(4) . 8_664
O31M N29M O32M 115(3) 8_664 8_664
O30M N29M O32M 108(8) . 8_664
O30M N29M O32M 113(3) 8_664 8_664
O31M N29M O32M 115(3) . .
O31M N29M O32M 48(4) 8_664 .
O30M N29M O32M 113(3) . .
O30M N29M O32M 108(8) 8_664 .
O32M N29M O32M 136(8) 8_664 .
O30M O30M N29M 71(6) 8_664 .
O32M O31M N29M 72(3) 8_664 .
O31M O32M N29M 61(3) 8_664 .
O22N N21N O24N 116(6) . .
O22N N21N O23N 118(6) . .
O24N N21N O23N 125(5) . .
O31N N29N O31N 115(6) . 8_664
O31N N29N O30N 123(3) . .
O31N N29N O30N 123(3) 8_664 .
O31N N29N O32N 134(5) . .
O31N N29N O32N 54(3) 8_664 .
O30N N29N O32N 84(4) . .
O31N N29N O32N 54(3) . 8_664
O31N N29N O32N 134(4) 8_664 8_664
O30N N29N O32N 84(4) . 8_664
O32N N29N O32N 169(8) . 8_664
N29N O30N O32N 48(2) . .
N29N O30N O32N 48(2) . 8_664
O32N O30N O32N 97(5) . 8_664
O32N O31N N29N 65(2) 8_664 .
O31N O32N N29N 61(2) 8_664 .
O31N O32N O30N 98(3) 8_664 .
N29N O32N O30N 47(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1B 2.010(9) .
Pt1 N2C 2.018(9) .
Pt1 N11 2.031(10) .
Pt1 N12 2.034(10) .
Pt2 N1A 2.027(9) .
Pt2 N21 2.030(10) .
Pt2 N1D 2.040(9) .
Pt2 N22 2.042(10) .
Pt3 N2A 2.023(8) .
Pt3 N32 2.024(8) .
Pt3 N1C 2.026(8) .
Pt3 N31 2.045(10) .
P1 O13P 1.445(12) .
P1 O12P 1.464(10) .
P1 O11P 1.560(11) .
P1 O14P 1.601(8) .
N1A C1A 1.318(15) .
N1A C5A 1.328(14) .
N2A C10A 1.319(14) .
N2A C6A 1.344(15) .
N3A C11A 1.289(13) .
N3A C12A 1.336(14) .
C1A C2A 1.410(15) .
C2A C3A 1.387(15) .
C3A C4A 1.393(16) .
C3A C11A 1.510(15) .
C4A C5A 1.376(16) .
C6A C7A 1.410(15) .
C7A C8A 1.333(14) .
C8A C9A 1.394(15) .
C8A C12A 1.497(14) .
C9A C10A 1.360(15) .
C11A N2B 1.332(14) 8_664
C12A N3B 1.339(14) 8_664
N1B C1B 1.335(14) .
N1B C6B 1.378(15) .
N2B C11A 1.332(14) 8_664
N2B C4B 1.334(14) .
N3B C4B 1.336(14) .
N3B C12A 1.339(14) 8_664
C1B C2B 1.375(15) .
C2B C3B 1.381(15) .
C3B C5B 1.387(16) .
C3B C4B 1.494(16) .
C5B C6B 1.331(17) .
N1C C1C 1.293(15) .
N1C C5C 1.351(14) .
N2C C6C 1.334(14) .
N2C C10C 1.348(15) .
C1C C2C 1.367(17) .
C2C C3C 1.391(17) .
C3C C4C 1.410(16) .
C3C C8C 1.493(16) .
C4C C5C 1.351(16) .
C6C C7C 1.374(16) .
C7C C8C 1.362(16) .
C8C C9C 1.404(17) .
C9C C10C 1.370(16) .
N1D C1D 1.293(15) .
N1D C5D 1.337(15) .
C1D C2D 1.391(17) .
C2D C3D 1.363(17) .
C3D C4D 1.368(16) .
C3D C3D 1.46(2) 8_664
C4D C5D 1.342(16) .
N11 C11 1.472(16) .
N12 C12 1.457(16) .
N21 C21 1.455(16) .
N22 C22 1.442(16) .
N31 C31 1.455(14) .
N32 C32 1.496(14) .
C11 C12 1.524(17) .
C11 C16 1.540(17) .
C12 C13 1.533(19) .
C13 C14 1.52(2) .
C14 C15 1.52(2) .
C15 C16 1.56(2) .
C21 C22 1.476(18) .
C21 C26 1.501(19) .
C22 C23 1.547(19) .
C23 C24 1.56(2) .
C24 C25 1.55(2) .
C25 C26 1.56(2) .
C31 C32 1.479(16) .
C31 C36 1.523(18) .
C32 C33 1.553(17) .
C33 C34 1.59(2) .
C34 C35 1.55(2) .
C35 C36 1.49(2) .
O11P C5RX 1.431(18) .
O14P C3RY 1.414(14) .
N1X C6X 1.355(16) .
N1X C2X 1.371(16) .
C2X N3X 1.308(16) .
N3X C4X 1.331(16) .
C4X N9X 1.358(16) .
C4X C5X 1.394(16) .
C5X N7X 1.363(16) .
C5X C6X 1.389(16) .
C6X N6X 1.327(14) .
N7X C8X 1.334(15) .
C8X N9X 1.376(16) .
N9X C1RX 1.470(16) .
O1RX C1RX 1.404(16) .
O1RX C4RX 1.422(15) .
C1RX C2RZ 1.40(4) .
C1RX C2RX 1.64(3) .
C2RX C3RX 1.65(3) .
C3RX O3RX 1.26(5) .
C3RX C4RX 1.29(4) .
C2RZ C3RZ 1.55(6) .
C3RZ C4RX 1.66(4) .
C3RZ O0RZ 1.93(6) .
C4RX C5RX 1.52(2) .
N1Y C6Y 1.340(15) .
N1Y C2Y 1.366(15) .
N1Y C1RY 1.484(14) .
C2Y O2Y 1.227(13) .
C2Y N3Y 1.372(15) .
N3Y C4Y 1.325(17) .
C4Y O4Y 1.259(15) .
C4Y C5Y 1.36(2) .
C5Y C6Y 1.394(18) .
C5Y C7Y 1.48(2) .
O1RY C1RY 1.414(13) .
O1RY C4RY 1.427(14) .
C1RY C2RY 1.523(17) .
C2RY C3RY 1.511(18) .
C3RY C4RY 1.524(17) .
C4RY C5RY 1.50(4) .
C4RY C5RZ 1.59(4) .
C5RY O5RY 1.41(4) .
C5RZ O5RZ 1.47(3) .
N1S C2S 1.298(18) .
N1S C6S 1.37(2) .
C2S N3S 1.35(2) .
N3S C4S 1.435(19) .
C4S N9S 1.365(19) .
C4S C5S 1.37(2) .
C5S N7S 1.37(2) .
C5S C6S 1.45(2) .
C6S N6S 1.351(19) .
N7S C8S 1.331(19) .
C8S N9S 1.45(2) .
N1N O4N 1.246(14) .
N1N O2N 1.246(14) .
N1N O3N 1.293(15) .
N9N O10N 1.24(2) .
N9N O12N 1.30(2) .
N9N O11N 1.40(2) .
N13N O16N 1.30(2) .
N13N O15N 1.33(2) .
N13N O14N 1.41(2) .
N17N O19N 1.31(3) .
N17N O18N 1.34(3) .
N17N O20N 1.36(3) .
N25N O27N 1.23(2) .
N25N O28N 1.33(2) .
N25N O26N 1.34(3) .
N29M O31M 1.24(2) .
N29M O31M 1.24(2) 8_664
N29M O30M 1.28(3) .
N29M O30M 1.28(3) 8_664
N29M O32M 1.34(3) 8_664
N29M O32M 1.34(3) .
O30M O30M 0.8(3) 8_664
O31M O32M 1.05(9) 8_664
O32M O31M 1.05(9) 8_664
O115 O115 1.03(6) 7_645
N21N O22N 1.29(3) .
N21N O24N 1.35(3) .
N21N O23N 1.35(3) .
N29N O31N 1.25(3) .
N29N O31N 1.25(3) 8_664
N29N O30N 1.27(3) .
N29N O32N 1.30(3) .
N29N O32N 1.30(3) 8_664
O30N O32N 1.73(7) .
O30N O32N 1.73(7) 8_664
O31N O32N 1.16(6) 8_664
O32N O31N 1.16(6) 8_664
O111 O111 1.49(16) 8_664
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 C1A 95.8(8) . . . .
N1D Pt2 N1A C1A -84.1(8) . . . .
N22 Pt2 N1A C1A 52(5) . . . .
N21 Pt2 N1A C5A -88.9(9) . . . .
N1D Pt2 N1A C5A 91.2(9) . . . .
N22 Pt2 N1A C5A -133(5) . . . .
N32 Pt3 N2A C10A -69(7) . . . .
N1C Pt3 N2A C10A 99.0(9) . . . .
N31 Pt3 N2A C10A -83.8(9) . . . .
N32 Pt3 N2A C6A 110(7) . . . .
N1C Pt3 N2A C6A -81.4(9) . . . .
N31 Pt3 N2A C6A 95.8(9) . . . .
C5A N1A C1A C2A 5.1(17) . . . .
Pt2 N1A C1A C2A -179.4(9) . . . .
N1A C1A C2A C3A -3.9(17) . . . .
C1A C2A C3A C4A 0.5(17) . . . .
C1A C2A C3A C11A -179.6(10) . . . .
C2A C3A C4A C5A 1.7(17) . . . .
C11A C3A C4A C5A -178.3(10) . . . .
C1A N1A C5A C4A -2.8(17) . . . .
Pt2 N1A C5A C4A -177.9(9) . . . .
C3A C4A C5A N1A -0.6(18) . . . .
C10A N2A C6A C7A 3.5(18) . . . .
Pt3 N2A C6A C7A -176.2(9) . . . .
N2A C6A C7A C8A -1.0(19) . . . .
C6A C7A C8A C9A -1.5(18) . . . .
C6A C7A C8A C12A 175.9(10) . . . .
C7A C8A C9A C10A 1.6(17) . . . .
C12A C8A C9A C10A -175.8(10) . . . .
C6A N2A C10A C9A -3.4(17) . . . .
Pt3 N2A C10A C9A 176.2(9) . . . .
C8A C9A C10A N2A 0.9(17) . . . .
C12A N3A C11A N2B -2.4(16) . . . 8_664
C12A N3A C11A C3A 176.3(10) . . . .
C2A C3A C11A N3A -178.9(10) . . . .
C4A C3A C11A N3A 1.0(16) . . . .
C2A C3A C11A N2B -0.1(15) . . . 8_664
C4A C3A C11A N2B 179.8(10) . . . 8_664
C11A N3A C12A N3B 1.1(16) . . . 8_664
C11A N3A C12A C8A -175.5(9) . . . .
C7A C8A C12A N3A -13.0(16) . . . .
C9A C8A C12A N3A 164.5(10) . . . .
C7A C8A C12A N3B 170.2(11) . . . 8_664
C9A C8A C12A N3B -12.3(15) . . . 8_664
N2C Pt1 N1B C1B -102.8(9) . . . .
N11 Pt1 N1B C1B 75.3(9) . . . .
N12 Pt1 N1B C1B 105(5) . . . .
N2C Pt1 N1B C6B 85.6(10) . . . .
N11 Pt1 N1B C6B -96.2(10) . . . .
N12 Pt1 N1B C6B -67(5) . . . .
C6B N1B C1B C2B -0.1(17) . . . .
Pt1 N1B C1B C2B -172.2(9) . . . .
N1B C1B C2B C3B -0.8(18) . . . .
C1B C2B C3B C5B 0.8(17) . . . .
C1B C2B C3B C4B 174.7(10) . . . .
C11A N2B C4B N3B 1.0(15) 8_664 . . .
C11A N2B C4B C3B 177.5(9) 8_664 . . .
C12A N3B C4B N2B -2.1(15) 8_664 . . .
C12A N3B C4B C3B -178.6(9) 8_664 . . .
C2B C3B C4B N2B -172.2(10) . . . .
C5B C3B C4B N2B 1.6(16) . . . .
C2B C3B C4B N3B 4.6(15) . . . .
C5B C3B C4B N3B 178.4(11) . . . .
C2B C3B C5B C6B 0.2(18) . . . .
C4B C3B C5B C6B -173.7(12) . . . .
C3B C5B C6B N1B -1(2) . . . .
C1B N1B C6B C5B 1.1(19) . . . .
Pt1 N1B C6B C5B 173.2(11) . . . .
N2A Pt3 N1C C1C 96.6(9) . . . .
N32 Pt3 N1C C1C -84.0(9) . . . .
N31 Pt3 N1C C1C -34(6) . . . .
N2A Pt3 N1C C5C -78.7(8) . . . .
N32 Pt3 N1C C5C 100.7(8) . . . .
N31 Pt3 N1C C5C 150(6) . . . .
N1B Pt1 N2C C6C -60.8(9) . . . .
N11 Pt1 N2C C6C 147(5) . . . .
N12 Pt1 N2C C6C 117.0(9) . . . .
N1B Pt1 N2C C10C 112.8(8) . . . .
N11 Pt1 N2C C10C -40(6) . . . .
N12 Pt1 N2C C10C -69.5(9) . . . .
C5C N1C C1C C2C 2.5(18) . . . .
Pt3 N1C C1C C2C -172.8(10) . . . .
N1C C1C C2C C3C -1.9(19) . . . .
C1C C2C C3C C4C -0.7(17) . . . .
C1C C2C C3C C8C 175.1(11) . . . .
C2C C3C C4C C5C 2.8(16) . . . .
C8C C3C C4C C5C -173.2(10) . . . .
C3C C4C C5C N1C -2.3(16) . . . .
C1C N1C C5C C4C -0.3(15) . . . .
Pt3 N1C C5C C4C 175.1(8) . . . .
C10C N2C C6C C7C -2.0(16) . . . .
Pt1 N2C C6C C7C 171.5(9) . . . .
N2C C6C C7C C8C 0.6(18) . . . .
C6C C7C C8C C9C 1.2(17) . . . .
C6C C7C C8C C3C -174.5(10) . . . .
C2C C3C C8C C7C -30.8(16) . . . .
C4C C3C C8C C7C 145.0(11) . . . .
C2C C3C C8C C9C 153.7(11) . . . .
C4C C3C C8C C9C -30.5(16) . . . .
C7C C8C C9C C10C -1.5(17) . . . .
C3C C8C C9C C10C 174.1(11) . . . .
C6C N2C C10C C9C 1.7(17) . . . .
Pt1 N2C C10C C9C -172.2(9) . . . .
C8C C9C C10C N2C 0.1(19) . . . .
N1A Pt2 N1D C1D 93.1(10) . . . .
N21 Pt2 N1D C1D -87(6) . . . .
N22 Pt2 N1D C1D -83.8(10) . . . .
N1A Pt2 N1D C5D -84.4(9) . . . .
N21 Pt2 N1D C5D 96(6) . . . .
N22 Pt2 N1D C5D 98.7(9) . . . .
C5D N1D C1D C2D 0.0(19) . . . .
Pt2 N1D C1D C2D -177.5(10) . . . .
N1D C1D C2D C3D 1(2) . . . .
C1D C2D C3D C4D 0.0(19) . . . .
C1D C2D C3D C3D 177.2(10) . . . 8_664
C2D C3D C4D C5D -2.0(19) . . . .
C3D C3D C4D C5D -179.2(9) 8_664 . . .
C1D N1D C5D C4D -2.0(18) . . . .
Pt2 N1D C5D C4D 175.6(10) . . . .
C3D C4D C5D N1D 3(2) . . . .
N1B Pt1 N11 C11 160.8(8) . . . .
N2C Pt1 N11 C11 -47(6) . . . .
N12 Pt1 N11 C11 -16.7(8) . . . .
N1B Pt1 N12 C12 -42(6) . . . .
N2C Pt1 N12 C12 166.0(9) . . . .
N11 Pt1 N12 C12 -12.0(9) . . . .
N1A Pt2 N21 C21 167.2(8) . . . .
N1D Pt2 N21 C21 -13(6) . . . .
N22 Pt2 N21 C21 -15.9(8) . . . .
N1A Pt2 N22 C22 31(5) . . . .
N21 Pt2 N22 C22 -12.9(8) . . . .
N1D Pt2 N22 C22 167.3(8) . . . .
N2A Pt3 N31 C31 165.8(8) . . . .
N32 Pt3 N31 C31 -13.4(8) . . . .
N1C Pt3 N31 C31 -63(6) . . . .
N2A Pt3 N32 C32 -30(8) . . . .
N1C Pt3 N32 C32 162.0(7) . . . .
N31 Pt3 N32 C32 -15.1(7) . . . .
Pt1 N11 C11 C12 41.2(12) . . . .
Pt1 N11 C11 C16 163.8(9) . . . .
Pt1 N12 C12 C11 37.2(13) . . . .
Pt1 N12 C12 C13 155.6(9) . . . .
N11 C11 C12 N12 -52.0(14) . . . .
C16 C11 C12 N12 -176.2(11) . . . .
N11 C11 C12 C13 -172.7(11) . . . .
C16 C11 C12 C13 63.1(15) . . . .
N12 C12 C13 C14 179.1(12) . . . .
C11 C12 C13 C14 -62.6(16) . . . .
C12 C13 C14 C15 60.2(18) . . . .
C13 C14 C15 C16 -57.3(19) . . . .
N11 C11 C16 C15 180.0(11) . . . .
C12 C11 C16 C15 -58.9(15) . . . .
C14 C15 C16 C11 55.8(17) . . . .
Pt2 N21 C21 C22 41.2(12) . . . .
Pt2 N21 C21 C26 166.9(9) . . . .
Pt2 N22 C22 C21 39.3(12) . . . .
Pt2 N22 C22 C23 165.5(9) . . . .
N21 C21 C22 N22 -53.6(14) . . . .
C26 C21 C22 N22 -179.9(11) . . . .
N21 C21 C22 C23 -177.9(12) . . . .
C26 C21 C22 C23 55.8(17) . . . .
N22 C22 C23 C24 -178.9(11) . . . .
C21 C22 C23 C24 -55.7(16) . . . .
C22 C23 C24 C25 51.1(18) . . . .
C23 C24 C25 C26 -50(2) . . . .
N21 C21 C26 C25 -173.9(12) . . . .
C22 C21 C26 C25 -51.1(17) . . . .
C24 C25 C26 C21 49(2) . . . .
Pt3 N31 C31 C32 39.8(11) . . . .
Pt3 N31 C31 C36 163.2(9) . . . .
N31 C31 C32 N32 -53.3(13) . . . .
C36 C31 C32 N32 -179.1(11) . . . .
N31 C31 C32 C33 -175.1(10) . . . .
C36 C31 C32 C33 59.2(15) . . . .
Pt3 N32 C32 C31 40.8(11) . . . .
Pt3 N32 C32 C33 163.5(8) . . . .
C31 C32 C33 C34 -59.8(13) . . . .
N32 C32 C33 C34 -179.9(10) . . . .
C32 C33 C34 C35 57.9(16) . . . .
C33 C34 C35 C36 -58(2) . . . .
C34 C35 C36 C31 56.9(19) . . . .
N31 C31 C36 C35 -179.6(12) . . . .
C32 C31 C36 C35 -57.3(16) . . . .
O13P P1 O11P C5RX 171.4(10) . . . .
O12P P1 O11P C5RX -58.3(11) . . . .
O14P P1 O11P C5RX 52.6(10) . . . .
O13P P1 O14P C3RY -47.5(11) . . . .
O12P P1 O14P C3RY -178.0(10) . . . .
O11P P1 O14P C3RY 65.3(10) . . . .
C6X N1X C2X N3X -1(2) . . . .
N1X C2X N3X C4X 3(2) . . . .
C2X N3X C4X N9X -178.8(12) . . . .
C2X N3X C4X C5X -4.6(18) . . . .
N3X C4X C5X N7X 179.1(12) . . . .
N9X C4X C5X N7X -5.8(14) . . . .
N3X C4X C5X C6X 4(2) . . . .
N9X C4X C5X C6X 179.1(11) . . . .
C2X N1X C6X N6X 178.5(11) . . . .
C2X N1X C6X C5X -0.4(17) . . . .
N7X C5X C6X N6X 6(2) . . . .
C4X C5X C6X N6X -179.9(11) . . . .
N7X C5X C6X N1X -174.7(13) . . . .
C4X C5X C6X N1X -1.0(17) . . . .
C6X C5X N7X C8X 177.4(14) . . . .
C4X C5X N7X C8X 3.4(14) . . . .
C5X N7X C8X N9X 0.3(14) . . . .
N3X C4X N9X C8X -179.0(12) . . . .
C5X C4X N9X C8X 5.8(14) . . . .
N3X C4X N9X C1RX -3(2) . . . .
C5X C4X N9X C1RX -178.2(12) . . . .
N7X C8X N9X C4X -4.0(15) . . . .
N7X C8X N9X C1RX -179.8(12) . . . .
C4RX O1RX C1RX C2RZ -21(3) . . . .
C4RX O1RX C1RX N9X -154.0(12) . . . .
C4RX O1RX C1RX C2RX -41.5(18) . . . .
C4X N9X C1RX C2RZ 158(2) . . . .
C8X N9X C1RX C2RZ -27(3) . . . .
C4X N9X C1RX O1RX -76.5(17) . . . .
C8X N9X C1RX O1RX 98.7(16) . . . .
C4X N9X C1RX C2RX 179.8(18) . . . .
C8X N9X C1RX C2RX -5(2) . . . .
C2RZ C1RX C2RX C3RX -73(7) . . . .
O1RX C1RX C2RX C3RX 50(3) . . . .
N9X C1RX C2RX C3RX 162(2) . . . .
C1RX C2RX C3RX O3RX 131(4) . . . .
C1RX C2RX C3RX C4RX -49(4) . . . .
O1RX C1RX C2RZ C3RZ 8(4) . . . .
N9X C1RX C2RZ C3RZ 133(3) . . . .
C2RX C1RX C2RZ C3RZ 69(6) . . . .
C1RX C2RZ C3RZ C4RX 7(4) . . . .
C1RX C2RZ C3RZ O0RZ 91(3) . . . .
C2RZ C3RZ C4RX O1RX -19(3) . . . .
O0RZ C3RZ C4RX O1RX -95.9(15) . . . .
C2RZ C3RZ C4RX C5RX -139(3) . . . .
O0RZ C3RZ C4RX C5RX 143.9(15) . . . .
C2RZ C3RZ C4RX C3RX 78(11) . . . .
O0RZ C3RZ C4RX C3RX 1(9) . . . .
C1RX O1RX C4RX C3RZ 26(2) . . . .
C1RX O1RX C4RX C5RX 145.2(13) . . . .
C1RX O1RX C4RX C3RX 9(3) . . . .
O3RX C3RX C4RX C3RZ 121(16) . . . .
C2RX C3RX C4RX C3RZ -59(9) . . . .
O3RX C3RX C4RX O1RX -151(8) . . . .
C2RX C3RX C4RX O1RX 29(4) . . . .
O3RX C3RX C4RX C5RX 78(9) . . . .
C2RX C3RX C4RX C5RX -101(3) . . . .
P1 O11P C5RX C4RX -177.3(8) . . . .
C3RZ C4RX C5RX O11P 50.2(18) . . . .
O1RX C4RX C5RX O11P -67.8(15) . . . .
C3RX C4RX C5RX O11P 62(3) . . . .
C6Y N1Y C2Y O2Y -174.4(12) . . . .
C1RY N1Y C2Y O2Y -0.9(17) . . . .
C6Y N1Y C2Y N3Y 7.0(16) . . . .
C1RY N1Y C2Y N3Y -179.4(9) . . . .
O2Y C2Y N3Y C4Y 179.4(11) . . . .
N1Y C2Y N3Y C4Y -2.0(17) . . . .
C2Y N3Y C4Y O4Y 178.7(11) . . . .
C2Y N3Y C4Y C5Y -4.6(19) . . . .
O4Y C4Y C5Y C6Y -177.3(12) . . . .
N3Y C4Y C5Y C6Y 6.1(19) . . . .
O4Y C4Y C5Y C7Y -1(2) . . . .
N3Y C4Y C5Y C7Y -177.6(13) . . . .
C2Y N1Y C6Y C5Y -5.6(19) . . . .
C1RY N1Y C6Y C5Y -178.8(11) . . . .
C4Y C5Y C6Y N1Y -1(2) . . . .
C7Y C5Y C6Y N1Y -177.7(13) . . . .
C4RY O1RY C1RY N1Y -157.9(9) . . . .
C4RY O1RY C1RY C2RY -36.5(13) . . . .
C6Y N1Y C1RY O1RY 68.9(14) . . . .
C2Y N1Y C1RY O1RY -104.6(11) . . . .
C6Y N1Y C1RY C2RY -44.6(16) . . . .
C2Y N1Y C1RY C2RY 141.9(11) . . . .
O1RY C1RY C2RY C3RY 39.6(13) . . . .
N1Y C1RY C2RY C3RY 154.9(10) . . . .
P1 O14P C3RY C2RY 98.4(11) . . . .
P1 O14P C3RY C4RY -149.1(8) . . . .
C1RY C2RY C3RY O14P 88.4(12) . . . .
C1RY C2RY C3RY C4RY -27.5(13) . . . .
C1RY O1RY C4RY C5RY 154.4(14) . . . .
C1RY O1RY C4RY C3RY 18.9(13) . . . .
C1RY O1RY C4RY C5RZ 129.7(17) . . . .
O14P C3RY C4RY O1RY -111.3(11) . . . .
C2RY C3RY C4RY O1RY 6.7(13) . . . .
O14P C3RY C4RY C5RY 125.3(18) . . . .
C2RY C3RY C4RY C5RY -116.7(19) . . . .
O14P C3RY C4RY C5RZ 136.2(18) . . . .
C2RY C3RY C4RY C5RZ -105.8(18) . . . .
O1RY C4RY C5RY O5RY 171.9(17) . . . .
C3RY C4RY C5RY O5RY -63(3) . . . .
C5RZ C4RY C5RY O5RY -90(6) . . . .
O1RY C4RY C5RZ O5RZ 63(3) . . . .
C5RY C4RY C5RZ O5RZ -26(4) . . . .
C3RY C4RY C5RZ O5RZ 177(2) . . . .
C6S N1S C2S N3S 2(2) . . . .
N1S C2S N3S C4S -2(2) . . . .
C2S N3S C4S N9S -179.7(13) . . . .
C2S N3S C4S C5S 0(2) . . . .
N9S C4S C5S N7S -0.2(17) . . . .
N3S C4S C5S N7S -180.0(13) . . . .
N9S C4S C5S C6S -178.4(12) . . . .
N3S C4S C5S C6S 2(2) . . . .
C2S N1S C6S N6S -178.0(13) . . . .
C2S N1S C6S C5S 0.4(19) . . . .
N7S C5S C6S N6S -1(2) . . . .
C4S C5S C6S N6S 176.4(13) . . . .
N7S C5S C6S N1S -179.9(14) . . . .
C4S C5S C6S N1S -2.0(19) . . . .
C4S C5S N7S C8S -0.4(17) . . . .
C6S C5S N7S C8S 177.5(15) . . . .
C5S N7S C8S N9S 0.7(16) . . . .
C5S C4S N9S C8S 0.6(15) . . . .
N3S C4S N9S C8S -179.6(13) . . . .
N7S C8S N9S C4S -0.8(16) . . . .
O31M N29M O30M O30M 53(16) . . . 8_664
O31M N29M O30M O30M -137(11) 8_664 . . 8_664
O32M N29M O30M O30M 104(12) 8_664 . . 8_664
O32M N29M O30M O30M -91(13) . . . 8_664
O31M N29M O31M O32M -78(6) 8_664 . . 8_664
O30M N29M O31M O32M 86(12) . . . 8_664
O30M N29M O31M O32M 116(7) 8_664 . . 8_664
O32M N29M O31M O32M -130(11) . . . 8_664
O31M N29M O32M O31M 137(8) . . . 8_664
O30M N29M O32M O31M -76(9) . . . 8_664
O30M N29M O32M O31M -117(8) 8_664 . . 8_664
O32M N29M O32M O31M 83(6) 8_664 . . 8_664
O31N N29N O30N O32N 140(3) . . . .
O31N N29N O30N O32N -40(3) 8_664 . . .
O32N N29N O30N O32N 180.001(3) 8_664 . . .
O31N N29N O30N O32N -40(3) . . . 8_664
O31N N29N O30N O32N 140(3) 8_664 . . 8_664
O32N N29N O30N O32N 179.999(3) . . . 8_664
O31N N29N O31N O32N -127(5) 8_664 . . 8_664
O30N N29N O31N O32N 53(5) . . . 8_664
O32N N29N O31N O32N 170(8) . . . 8_664
O31N N29N O32N O31N 91(8) . . . 8_664
O30N N29N O32N O31N -138(4) . . . 8_664
O32N N29N O32N O31N -138(4) 8_664 . . 8_664
O31N N29N O32N O30N -131(6) . . . .
O31N N29N O32N O30N 138(4) 8_664 . . .
O32N N29N O32N O30N 0.005(10) 8_664 . . .
N29N O30N O32N O31N 36(3) . . . 8_664
O32N O30N O32N O31N 36(3) 8_664 . . 8_664
O32N O30N O32N N29N -0.001(3) 8_664 . . .
