#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:23:37 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178897 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/26/4112602.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_4112602
loop_
_publ_author_name
'Roberta Pinalli'
'Veronica Cristini'
'Valerio Sottili'
'Silvano Geremia'
'Mara Campagnolo'
'Andrea Caneschi'
'Enrico Dalcanale'
_publ_contact_author             'Geremia, Silvano'
_publ_contact_author_email       geremia@univ.trieste.it
_publ_section_title
;
 Cavitand-Based Nanoscale Coordination Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6516
_journal_page_last               6517
_journal_paper_doi               10.1021/ja038694+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety
;
 (C308 H304 N8 O16 Pt4 P8 8+)
 (C O3 F3 S -)8
 (C10 H22 O6)
 (C6 H14 O4)
 (C4 H10 O3)1.5
 (C2 H6 O2)2 
 (C2 H6 O)18
;
_chemical_formula_sum            'C378 H475 F24 N8 O76.5 P8 Pt4 S8'
_chemical_formula_weight         8095.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-12-29
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.234(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.2946(13)
_cell_length_b                   38.8640(11)
_cell_length_c                   50.4327(19)
_cell_measurement_temperature    100(2)
_cell_measurement_wavelength     1.2
_cell_volume                     49499(3)
_computing_cell_refinement       Denzo
_computing_data_reduction        Denzo
_computing_molecular_graphics    O
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'MAR CCD'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       rotating
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.2
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            73719
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             16748
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.000347(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4221
_refine_ls_number_reflns         24602
_refine_ls_number_restraints     107074
_refine_ls_restrained_S_all      0.490
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.114
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2752
_refine_ls_wR_factor_ref         0.2971
_reflns_number_gt                15512
_reflns_number_total             24606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0386942Bsi20040228_061343.cif
_cod_data_source_block           gabb_pt
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4112602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
N1 N 0.8196(3) 0.7110(2) 0.60898(15) 0.148(2) Uani 1 1 d U
C3 C 0.7987(4) 0.6771(3) 0.60732(16) 0.158(3) Uani 1 1 d U
H3 H 0.8003 0.6653 0.5909 0.189 Uiso 1 1 calc R
C4 C 0.7775(4) 0.6609(2) 0.6269(2) 0.162(3) Uani 1 1 d U
H4 H 0.7627 0.6386 0.6244 0.195 Uiso 1 1 calc R
C5 C 0.7771(4) 0.6774(3) 0.6514(3) 0.176(4) Uani 1 1 d U
C1 C 0.7991(4) 0.7099(3) 0.65444(15) 0.161(3) Uani 1 1 d U
H1 H 0.7996 0.7209 0.6713 0.193 Uiso 1 1 calc R
C2 C 0.8204(4) 0.7267(2) 0.6333(2) 0.168(3) Uani 1 1 d U
H2 H 0.8356 0.7489 0.6357 0.201 Uiso 1 1 calc R
C6 C 0.7507(5) 0.6599(3) 0.6757(2) 0.178(4) Uani 1 1 d U
C7 C 0.7159(6) 0.6326(4) 0.6722(2) 0.217(5) Uani 1 1 d U
H7 H 0.7076 0.6240 0.6548 0.261 Uiso 1 1 calc R
C8 C 0.6932(5) 0.6176(3) 0.6933(3) 0.226(5) Uani 1 1 d U
H8 H 0.6686 0.5994 0.6900 0.271 Uiso 1 1 calc R
C9 C 0.7053(5) 0.6282(3) 0.7197(2) 0.183(4) Uani 1 1 d U
C10 C 0.7361(5) 0.6570(4) 0.7232(2) 0.220(5) Uani 1 1 d U
H10 H 0.7408 0.6666 0.7405 0.264 Uiso 1 1 calc R
C11 C 0.7615(3) 0.6729(2) 0.70183(19) 0.206(3) Uani 1 1 d U
H11 H 0.7850 0.6918 0.7050 0.248 Uiso 1 1 calc R
C12 C 0.7201(4) 0.7306(3) 0.5740(2) 0.173(4) Uani 1 1 d U
C13 C 0.7043(5) 0.7455(3) 0.5950(3) 0.192(4) Uani 1 1 d U
H13 H 0.7203 0.7661 0.6017 0.231 Uiso 1 1 calc R
C14 C 0.6614(7) 0.7295(5) 0.6080(2) 0.239(5) Uani 1 1 d U
H14 H 0.6455 0.7405 0.6223 0.287 Uiso 1 1 calc R
C15 C 0.6432(6) 0.6958(4) 0.5986(4) 0.257(6) Uani 1 1 d U
H15 H 0.6181 0.6831 0.6080 0.308 Uiso 1 1 calc R
C16 C 0.6617(7) 0.6836(5) 0.5772(3) 0.266(7) Uani 1 1 d U
H16 H 0.6469 0.6629 0.5699 0.319 Uiso 1 1 calc R
C17 C 0.6999(5) 0.6984(4) 0.5652(2) 0.211(4) Uani 1 1 d U
H17 H 0.7143 0.6874 0.5504 0.253 Uiso 1 1 calc R
C18 C 0.7639(4) 0.7375(2) 0.52164(15) 0.169(3) Uani 1 1 d U
H18A H 0.7624 0.7122 0.5196 0.203 Uiso 1 1 calc R
H18B H 0.7293 0.7470 0.5151 0.203 Uiso 1 1 calc R
C19 C 0.8073(4) 0.7518(2) 0.50512(16) 0.151(3) Uani 1 1 d U
H19A H 0.8126 0.7763 0.5097 0.181 Uiso 1 1 calc R
H19B H 0.7950 0.7507 0.4861 0.181 Uiso 1 1 calc R
C21 C 0.5867(3) 0.5626(3) 0.7640(2) 0.140(3) Uani 1 1 d U
C22 C 0.6201(4) 0.5628(4) 0.7424(2) 0.147(3) Uani 1 1 d U
C23 C 0.6364(4) 0.5314(4) 0.73218(17) 0.151(3) Uani 1 1 d U
H23 H 0.6575 0.5310 0.7172 0.181 Uiso 1 1 calc R
C24 C 0.6218(4) 0.5010(3) 0.7438(2) 0.138(3) Uani 1 1 d U
C25 C 0.5881(3) 0.5006(3) 0.76516(18) 0.131(3) Uani 1 1 d U
C26 C 0.5741(4) 0.5314(4) 0.77462(16) 0.139(3) Uani 1 1 d U
H26 H 0.5539 0.5316 0.7899 0.167 Uiso 1 1 calc R
C34 C 0.7660(5) 0.7936(2) 0.5585(2) 0.169(3) Uani 1 1 d U
C35 C 0.7951(4) 0.8138(3) 0.5776(2) 0.163(3) Uani 1 1 d U
H35 H 0.8209 0.8023 0.5888 0.196 Uiso 1 1 calc R
C36 C 0.7893(5) 0.8481(3) 0.5812(2) 0.192(4) Uani 1 1 d U
H36 H 0.8105 0.8601 0.5943 0.231 Uiso 1 1 calc R
C37 C 0.7508(7) 0.8651(3) 0.5650(3) 0.243(5) Uani 1 1 d U
H37 H 0.7449 0.8891 0.5672 0.292 Uiso 1 1 calc R
C38 C 0.7218(6) 0.8470(5) 0.5461(3) 0.250(5) Uani 1 1 d U
H38 H 0.6966 0.8586 0.5346 0.300 Uiso 1 1 calc R
C39 C 0.7290(5) 0.8116(4) 0.5434(2) 0.210(4) Uani 1 1 d U
H39 H 0.7072 0.7994 0.5306 0.252 Uiso 1 1 calc R
C40 C 0.8607(4) 0.7332(2) 0.50862(12) 0.171(4) Uani 1 1 d U
H40A H 0.8828 0.7395 0.4938 0.205 Uiso 1 1 calc R
H40B H 0.8547 0.7080 0.5078 0.205 Uiso 1 1 calc R
N3 N 0.8177(2) 0.3551(2) 0.60948(15) 0.136(2) Uani 1 1 d U
C43 C 0.8203(3) 0.3398(2) 0.6338(2) 0.148(3) Uani 1 1 d U
H43 H 0.8361 0.3177 0.6363 0.178 Uiso 1 1 calc R
C44 C 0.7994(4) 0.3568(3) 0.65494(18) 0.152(3) Uani 1 1 d U
H44 H 0.7985 0.3453 0.6715 0.182 Uiso 1 1 calc R
C45 C 0.7795(4) 0.3907(4) 0.6527(3) 0.155(3) Uani 1 1 d U
C41 C 0.7786(4) 0.4050(2) 0.6281(3) 0.165(3) Uani 1 1 d U
H41 H 0.7628 0.4271 0.6258 0.198 Uiso 1 1 calc R
C42 C 0.7989(4) 0.3898(3) 0.60680(18) 0.163(3) Uani 1 1 d U
H42 H 0.8007 0.4019 0.5905 0.196 Uiso 1 1 calc R
C46 C 0.7547(5) 0.4085(3) 0.6749(2) 0.167(3) Uani 1 1 d U
C47 C 0.7708(5) 0.4002(3) 0.7013(3) 0.231(5) Uani 1 1 d U
H47 H 0.8001 0.3853 0.7048 0.277 Uiso 1 1 calc R
C48 C 0.7438(6) 0.4140(4) 0.7227(2) 0.223(5) Uani 1 1 d U
H48 H 0.7524 0.4056 0.7402 0.267 Uiso 1 1 calc R
C49 C 0.7074(5) 0.4377(3) 0.7194(3) 0.168(3) Uani 1 1 d U
C50 C 0.6889(5) 0.4445(3) 0.6923(3) 0.223(4) Uani 1 1 d U
H50 H 0.6591 0.4589 0.6887 0.267 Uiso 1 1 calc R
C51 C 0.7140(6) 0.4304(3) 0.6719(2) 0.200(4) Uani 1 1 d U
H51 H 0.7018 0.4364 0.6544 0.240 Uiso 1 1 calc R
C52 C 0.7139(4) 0.3387(3) 0.5747(2) 0.171(4) Uani 1 1 d U
C53 C 0.6993(5) 0.3243(3) 0.5965(3) 0.181(4) Uani 1 1 d U
H53 H 0.7159 0.3038 0.6030 0.217 Uiso 1 1 calc R
C54 C 0.6597(8) 0.3392(5) 0.6099(3) 0.237(5) Uani 1 1 d U
H54 H 0.6470 0.3284 0.6251 0.284 Uiso 1 1 calc R
C55 C 0.6385(5) 0.3698(5) 0.6012(3) 0.238(5) Uani 1 1 d U
H55 H 0.6094 0.3797 0.6096 0.286 Uiso 1 1 calc R
C56 C 0.6605(7) 0.3863(4) 0.5796(3) 0.243(5) Uani 1 1 d U
H56 H 0.6493 0.4089 0.5748 0.292 Uiso 1 1 calc R
C57 C 0.6969(5) 0.3707(4) 0.5658(2) 0.224(5) Uani 1 1 d U
H57 H 0.7106 0.3811 0.5506 0.269 Uiso 1 1 calc R
C58 C 0.7576(3) 0.3275(2) 0.52265(13) 0.149(3) Uani 1 1 d U
H58A H 0.7211 0.3205 0.5169 0.179 Uiso 1 1 calc R
H58B H 0.7607 0.3526 0.5200 0.179 Uiso 1 1 calc R
C59 C 0.7966(5) 0.3090(2) 0.50594(15) 0.164(3) Uani 1 1 d U
H59A H 0.7825 0.3083 0.4872 0.197 Uiso 1 1 calc R
H59B H 0.8013 0.2851 0.5123 0.197 Uiso 1 1 calc R
C61 C 0.6226(5) 0.4559(2) 0.7956(2) 0.137(3) Uani 1 1 d U
C62 C 0.6654(5) 0.4404(3) 0.7854(3) 0.147(3) Uani 1 1 d U
C63 C 0.7063(5) 0.4301(2) 0.8024(2) 0.160(3) Uani 1 1 d U
H63 H 0.7353 0.4177 0.7960 0.192 Uiso 1 1 calc R
C64 C 0.7049(5) 0.4381(2) 0.8294(3) 0.149(3) Uani 1 1 d U
C65 C 0.6637(5) 0.4549(2) 0.83935(18) 0.133(3) Uani 1 1 d U
C66 C 0.6226(4) 0.46386(19) 0.82208(18) 0.143(3) Uani 1 1 d U
H66 H 0.5932 0.4759 0.8285 0.171 Uiso 1 1 calc R
C74 C 0.7589(5) 0.2720(2) 0.5634(2) 0.152(3) Uani 1 1 d U
C75 C 0.7858(3) 0.2522(3) 0.58145(17) 0.131(2) Uani 1 1 d U
H75 H 0.8128 0.2632 0.5922 0.157 Uiso 1 1 calc R
C76 C 0.7784(5) 0.2195(3) 0.58561(18) 0.161(3) Uani 1 1 d U
H76 H 0.8008 0.2079 0.5985 0.194 Uiso 1 1 calc R
C77 C 0.7390(6) 0.2012(3) 0.5718(3) 0.209(4) Uani 1 1 d U
H77 H 0.7323 0.1774 0.5745 0.251 Uiso 1 1 calc R
C78 C 0.7097(4) 0.2221(4) 0.5533(2) 0.243(4) Uani 1 1 d U
H78 H 0.6821 0.2112 0.5429 0.292 Uiso 1 1 calc R
C79 C 0.7174(6) 0.2580(4) 0.5486(2) 0.213(4) Uani 1 1 d U
H79 H 0.6955 0.2709 0.5364 0.256 Uiso 1 1 calc R
C80 C 0.8503(4) 0.3275(2) 0.50752(13) 0.152(3) Uani 1 1 d U
H80A H 0.8442 0.3526 0.5058 0.182 Uiso 1 1 calc R
H80B H 0.8708 0.3201 0.4924 0.182 Uiso 1 1 calc R
C101 C 0.6924(6) 0.5013(3) 0.87199(13) 0.149(3) Uani 1 1 d U
C102 C 0.7471(7) 0.5029(5) 0.87582(15) 0.171(4) Uani 1 1 d U
C103 C 0.7765(6) 0.5330(4) 0.87592(19) 0.190(5) Uani 1 1 d U
H103 H 0.8141 0.5335 0.8772 0.228 Uiso 1 1 calc R
C104 C 0.7445(7) 0.5633(4) 0.87395(16) 0.167(4) Uani 1 1 d U
C105 C 0.6916(5) 0.5623(4) 0.87154(15) 0.146(3) Uani 1 1 d U
C106 C 0.6649(4) 0.5332(3) 0.86986(13) 0.141(3) Uani 1 1 d U
H106 H 0.6274 0.5335 0.8672 0.169 Uiso 1 1 calc R
C129 C 0.8365(6) 0.6318(4) 0.85644(19) 0.178(4) Uani 1 1 d U
C130 C 0.8748(6) 0.6134(4) 0.8661(3) 0.246(5) Uani 1 1 d U
H130 H 0.8687 0.5895 0.8685 0.295 Uiso 1 1 calc R
C131 C 0.9255(5) 0.6265(4) 0.8732(3) 0.249(5) Uani 1 1 d U
H131 H 0.9534 0.6120 0.8799 0.299 Uiso 1 1 calc R
C126 C 0.9329(6) 0.6634(4) 0.8699(2) 0.179(4) Uani 1 1 d U
C127 C 0.8923(6) 0.6817(3) 0.8614(2) 0.197(5) Uani 1 1 d U
H127 H 0.8962 0.7060 0.8604 0.236 Uiso 1 1 calc R
C128 C 0.8442(6) 0.6675(4) 0.8540(2) 0.199(4) Uani 1 1 d U
H128 H 0.8160 0.6817 0.8472 0.238 Uiso 1 1 calc R
C141 C 0.6632(5) 0.6093(2) 0.83959(19) 0.141(3) Uani 1 1 d U
C142 C 0.7041(5) 0.6263(3) 0.8294(3) 0.142(3) Uani 1 1 d U
C143 C 0.7044(4) 0.63535(19) 0.8035(2) 0.138(3) Uani 1 1 d U
H143 H 0.7324 0.6486 0.7970 0.166 Uiso 1 1 calc R
C144 C 0.6611(5) 0.6243(3) 0.7865(2) 0.147(3) Uani 1 1 d U
C145 C 0.6197(4) 0.6089(2) 0.79592(19) 0.123(2) Uani 1 1 d U
C146 C 0.6203(4) 0.60091(19) 0.82253(17) 0.133(2) Uani 1 1 d U
H146 H 0.5908 0.5894 0.8293 0.159 Uiso 1 1 calc R
N2 N 0.9202(3) 0.7090(2) 0.59567(14) 0.138(2) Uani 1 1 d U
C203 C 0.9551(5) 0.7256(2) 0.6120(2) 0.148(3) Uani 1 1 d U
H203 H 0.9473 0.7489 0.6158 0.177 Uiso 1 1 calc R
C204 C 1.0018(5) 0.7124(4) 0.62417(15) 0.154(3) Uani 1 1 d U
H204 H 1.0242 0.7264 0.6354 0.185 Uiso 1 1 calc R
C205 C 1.0144(6) 0.6786(4) 0.61937(19) 0.165(4) Uani 1 1 d U
C201 C 0.9784(5) 0.6607(3) 0.6024(2) 0.182(4) Uani 1 1 d U
H201 H 0.9862 0.6375 0.5983 0.218 Uiso 1 1 calc R
C202 C 0.9322(5) 0.6750(3) 0.59121(15) 0.171(3) Uani 1 1 d U
H202 H 0.9086 0.6613 0.5804 0.205 Uiso 1 1 calc R
C212 C 0.9569(5) 0.7218(3) 0.53921(18) 0.140(3) Uani 1 1 d U
C213 C 0.9562(4) 0.6916(4) 0.52929(17) 0.183(5) Uani 1 1 d U
H213 H 0.9253 0.6835 0.5197 0.220 Uiso 1 1 calc R
C214 C 0.9966(7) 0.6722(3) 0.53223(19) 0.193(4) Uani 1 1 d U
H214 H 0.9934 0.6496 0.5253 0.231 Uiso 1 1 calc R
C215 C 1.0489(5) 0.6820(4) 0.5457(2) 0.184(4) Uani 1 1 d U
H215 H 1.0789 0.6673 0.5472 0.221 Uiso 1 1 calc R
C216 C 1.0478(6) 0.7156(3) 0.55581(16) 0.176(4) Uani 1 1 d U
H216 H 1.0777 0.7256 0.5651 0.211 Uiso 1 1 calc R
C217 C 0.9998(6) 0.7334(3) 0.55145(19) 0.167(4) Uani 1 1 d U
H217 H 0.9987 0.7562 0.5581 0.200 Uiso 1 1 calc R
C234 C 0.9191(3) 0.7900(2) 0.5392(3) 0.149(3) Uani 1 1 d U
C235 C 0.9238(3) 0.8058(3) 0.51458(19) 0.159(3) Uani 1 1 d U
H235 H 0.9153 0.7934 0.4987 0.191 Uiso 1 1 calc R
C236 C 0.9414(4) 0.8403(3) 0.5135(2) 0.157(3) Uani 1 1 d U
H236 H 0.9484 0.8508 0.4971 0.189 Uiso 1 1 calc R
C237 C 0.9478(3) 0.8581(2) 0.5368(3) 0.146(3) Uani 1 1 d U
H237 H 0.9572 0.8818 0.5364 0.176 Uiso 1 1 calc R
C238 C 0.9411(3) 0.8429(3) 0.56049(19) 0.144(3) Uani 1 1 d U
H238 H 0.9463 0.8562 0.5762 0.173 Uiso 1 1 calc R
C239 C 0.9271(3) 0.8094(3) 0.56262(18) 0.153(3) Uani 1 1 d U
H239 H 0.9229 0.7993 0.5795 0.183 Uiso 1 1 calc R
N4 N 0.9192(3) 0.3537(3) 0.59190(15) 0.142(2) Uani 1 1 d U
C243 C 0.9554(5) 0.3364(3) 0.6068(2) 0.151(3) Uani 1 1 d U
H243 H 0.9492 0.3127 0.6102 0.182 Uiso 1 1 calc R
C244 C 1.0012(5) 0.3511(4) 0.61772(17) 0.158(3) Uani 1 1 d U
H244 H 1.0257 0.3376 0.6283 0.190 Uiso 1 1 calc R
C245 C 1.0111(5) 0.3845(4) 0.6134(2) 0.152(3) Uani 1 1 d U
C241 C 0.9752(5) 0.4036(3) 0.5982(2) 0.174(3) Uani 1 1 d U
H241 H 0.9802 0.4274 0.5949 0.209 Uiso 1 1 calc R
C242 C 0.9306(5) 0.3857(4) 0.58814(17) 0.174(4) Uani 1 1 d U
H242 H 0.9058 0.3985 0.5773 0.209 Uiso 1 1 calc R
C252 C 0.9110(4) 0.2739(2) 0.5382(2) 0.145(3) Uani 1 1 d U
C253 C 0.9126(4) 0.2541(3) 0.56087(19) 0.148(3) Uani 1 1 d U
H253 H 0.9015 0.2635 0.5770 0.177 Uiso 1 1 calc R
C254 C 0.9300(4) 0.2211(3) 0.56014(18) 0.153(3) Uani 1 1 d U
H254 H 0.9333 0.2083 0.5762 0.184 Uiso 1 1 calc R
C255 C 0.9424(4) 0.2063(2) 0.5377(3) 0.168(3) Uani 1 1 d U
H255 H 0.9515 0.1826 0.5375 0.202 Uiso 1 1 calc R
C256 C 0.9421(4) 0.2260(3) 0.5140(2) 0.175(3) Uani 1 1 d U
H256 H 0.9517 0.2157 0.4979 0.211 Uiso 1 1 calc R
C257 C 0.9281(4) 0.2592(3) 0.51470(18) 0.167(3) Uani 1 1 d U
H257 H 0.9298 0.2730 0.4992 0.201 Uiso 1 1 calc R
C274 C 0.9540(5) 0.3415(3) 0.53481(18) 0.160(3) Uani 1 1 d U
C275 C 1.0031(7) 0.3284(3) 0.54168(18) 0.194(4) Uani 1 1 d U
H275 H 1.0063 0.3058 0.5487 0.232 Uiso 1 1 calc R
C276 C 1.0491(7) 0.3483(5) 0.5384(2) 0.244(5) Uani 1 1 d U
H276 H 1.0834 0.3391 0.5425 0.293 Uiso 1 1 calc R
C277 C 1.0421(8) 0.3838(5) 0.5285(3) 0.249(6) Uani 1 1 d U
H277 H 1.0710 0.3990 0.5265 0.299 Uiso 1 1 calc R
C278 C 0.9937(7) 0.3925(4) 0.5226(3) 0.219(5) Uani 1 1 d U
H278 H 0.9896 0.4153 0.5160 0.263 Uiso 1 1 calc R
C279 C 0.9469(6) 0.3748(4) 0.5240(2) 0.202(4) Uani 1 1 d U
H279 H 0.9134 0.3840 0.5184 0.242 Uiso 1 1 calc R
N5 N 0.2573(3) -0.1343(3) 0.67531(12) 0.148(2) Uani 1 1 d U
C403 C 0.2134(7) -0.1550(2) 0.66888(19) 0.160(3) Uani 1 1 d U
H403 H 0.2140 -0.1785 0.6742 0.192 Uiso 1 1 calc R
C404 C 0.1687(4) -0.1420(3) 0.65479(19) 0.148(3) Uani 1 1 d U
H404 H 0.1389 -0.1562 0.6504 0.178 Uiso 1 1 calc R
C405 C 0.1690(5) -0.1088(4) 0.64770(19) 0.157(3) Uani 1 1 d U
C401 C 0.2150(7) -0.0887(3) 0.6527(2) 0.195(4) Uani 1 1 d U
H401 H 0.2167 -0.0660 0.6458 0.234 Uiso 1 1 calc R
C402 C 0.2549(6) -0.1014(3) 0.6666(2) 0.192(4) Uani 1 1 d U
H402 H 0.2842 -0.0868 0.6710 0.230 Uiso 1 1 calc R
C406 C 0.1239(6) -0.0944(3) 0.63155(19) 0.157(3) Uani 1 1 d U
C407 C 0.0730(7) -0.1042(3) 0.6323(2) 0.175(4) Uani 1 1 d U
H407 H 0.0640 -0.1225 0.6437 0.210 Uiso 1 1 calc R
C408 C 0.0320(4) -0.0874(3) 0.6160(2) 0.165(3) Uani 1 1 d U
H408 H -0.0037 -0.0937 0.6186 0.198 Uiso 1 1 calc R
C409 C 0.0399(6) -0.0649(3) 0.5986(2) 0.150(3) Uani 1 1 d U
C410 C 0.0894(7) -0.0550(3) 0.59655(19) 0.180(4) Uani 1 1 d U
H410 H 0.0954 -0.0375 0.5839 0.216 Uiso 1 1 calc R
C411 C 0.1332(5) -0.0676(3) 0.6110(3) 0.205(4) Uani 1 1 d U
H411 H 0.1679 -0.0596 0.6080 0.246 Uiso 1 1 calc R
C412 C 0.3261(5) -0.1558(4) 0.62766(17) 0.175(4) Uani 1 1 d U
C413 C 0.3361(5) -0.1238(4) 0.6208(2) 0.243(6) Uani 1 1 d U
H413 H 0.3642 -0.1109 0.6292 0.292 Uiso 1 1 calc R
C414 C 0.3034(9) -0.1101(4) 0.6006(4) 0.285(6) Uani 1 1 d U
H414 H 0.3065 -0.0863 0.5965 0.342 Uiso 1 1 calc R
C415 C 0.2672(7) -0.1293(6) 0.5863(3) 0.259(6) Uani 1 1 d U
H415 H 0.2487 -0.1200 0.5710 0.311 Uiso 1 1 calc R
C416 C 0.2575(7) -0.1628(5) 0.5945(3) 0.250(6) Uani 1 1 d U
H416 H 0.2290 -0.1752 0.5860 0.300 Uiso 1 1 calc R
C417 C 0.2868(7) -0.1778(4) 0.6139(3) 0.232(5) Uani 1 1 d U
H417 H 0.2826 -0.2013 0.6184 0.278 Uiso 1 1 calc R
C418 C 0.4265(4) -0.1658(2) 0.65303(17) 0.172(3) Uani 1 1 d U
H41A H 0.4369 -0.1746 0.6357 0.206 Uiso 1 1 calc R
H41B H 0.4302 -0.1404 0.6529 0.206 Uiso 1 1 calc R
C419 C 0.4642(3) -0.1810(2) 0.67555(19) 0.152(3) Uani 1 1 d U
H41C H 0.4572 -0.2060 0.6763 0.183 Uiso 1 1 calc R
H41D H 0.5009 -0.1782 0.6700 0.183 Uiso 1 1 calc R
C421 C -0.1092(5) -0.0445(2) 0.54552(18) 0.148(3) Uani 1 1 d U
C422 C -0.0922(6) -0.0620(2) 0.5688(2) 0.149(3) Uani 1 1 d U
C423 C -0.1293(5) -0.07000(19) 0.58781(15) 0.138(3) Uani 1 1 d U
H423 H -0.1184 -0.0819 0.6037 0.166 Uiso 1 1 calc R
C424 C -0.1808(5) -0.0604(2) 0.5831(2) 0.136(3) Uani 1 1 d U
C425 C -0.1945(5) -0.0448(2) 0.5608(2) 0.136(3) Uani 1 1 d U
C426 C -0.1610(5) -0.0363(2) 0.54211(17) 0.145(3) Uani 1 1 d U
H426 H -0.1737 -0.0245 0.5265 0.174 Uiso 1 1 calc R
C434 C 0.3555(6) -0.2221(3) 0.6532(2) 0.176(3) Uani 1 1 d U
C435 C 0.3120(5) -0.2409(3) 0.66361(14) 0.166(3) Uani 1 1 d U
H435 H 0.2859 -0.2285 0.6725 0.199 Uiso 1 1 calc R
C436 C 0.3063(5) -0.2762(4) 0.6614(2) 0.207(4) Uani 1 1 d U
H436 H 0.2789 -0.2875 0.6701 0.248 Uiso 1 1 calc R
C437 C 0.3401(8) -0.2951(4) 0.6466(2) 0.248(5) Uani 1 1 d U
H437 H 0.3343 -0.3189 0.6432 0.298 Uiso 1 1 calc R
C438 C 0.3860(6) -0.2766(4) 0.6361(3) 0.246(5) Uani 1 1 d U
H438 H 0.4134 -0.2891 0.6282 0.295 Uiso 1 1 calc R
C439 C 0.3888(5) -0.2403(4) 0.6380(2) 0.229(5) Uani 1 1 d U
H439 H 0.4145 -0.2284 0.6285 0.275 Uiso 1 1 calc R
C440 C 0.4627(3) -0.1676(2) 0.70308(17) 0.158(3) Uani 1 1 d U
H44A H 0.4696 -0.1425 0.7030 0.190 Uiso 1 1 calc R
H44B H 0.4913 -0.1786 0.7143 0.190 Uiso 1 1 calc R
N6 N 0.2907(3) -0.1377(3) 0.72966(15) 0.147(2) Uani 1 1 d U
C443 C 0.3066(3) -0.1049(3) 0.7357(2) 0.171(3) Uani 1 1 d U
H443 H 0.3267 -0.0926 0.7234 0.206 Uiso 1 1 calc R
C444 C 0.2938(4) -0.0887(3) 0.7597(2) 0.182(4) Uani 1 1 d U
H444 H 0.3058 -0.0661 0.7640 0.218 Uiso 1 1 calc R
C445 C 0.2645(4) -0.1063(3) 0.7761(2) 0.152(3) Uani 1 1 d U
C441 C 0.2479(4) -0.1390(3) 0.76939(19) 0.163(3) Uani 1 1 d U
H441 H 0.2255 -0.1513 0.7805 0.196 Uiso 1 1 calc R
C442 C 0.2640(4) -0.1536(2) 0.7465(2) 0.158(3) Uani 1 1 d U
H442 H 0.2547 -0.1769 0.7430 0.189 Uiso 1 1 calc R
C449 C -0.2350(5) -0.0625(3) 0.6479(2) 0.176(4) Uani 1 1 d U
C450 C -0.2052(5) -0.0892(3) 0.6597(3) 0.194(4) Uani 1 1 d U
H450 H -0.1767 -0.0983 0.6504 0.233 Uiso 1 1 calc R
C451 C -0.2146(5) -0.1027(2) 0.6831(2) 0.171(3) Uani 1 1 d U
H451 H -0.1931 -0.1211 0.6900 0.206 Uiso 1 1 calc R
C446 C -0.2544(5) -0.0906(3) 0.6976(2) 0.154(3) Uani 1 1 d U
C447 C -0.2874(4) -0.0644(3) 0.68623(19) 0.189(4) Uani 1 1 d U
H447 H -0.3174 -0.0568 0.6951 0.226 Uiso 1 1 calc R
C448 C -0.2761(5) -0.0498(3) 0.6624(2) 0.186(3) Uani 1 1 d U
H448 H -0.2965 -0.0309 0.6557 0.224 Uiso 1 1 calc R
C461 C -0.2615(3) -0.0005(3) 0.5719(3) 0.141(3) Uani 1 1 d U
C462 C -0.2705(4) -0.0026(4) 0.5984(3) 0.162(4) Uani 1 1 d U
C463 C -0.2742(4) 0.0305(4) 0.6093(2) 0.181(4) Uani 1 1 d U
H463 H -0.2802 0.0318 0.6277 0.217 Uiso 1 1 calc R
C464 C -0.2697(4) 0.0632(3) 0.5951(3) 0.164(3) Uani 1 1 d U
C465 C -0.2598(3) 0.0633(3) 0.5681(2) 0.145(3) Uani 1 1 d U
C466 C -0.2569(3) 0.0301(4) 0.55730(17) 0.151(3) Uani 1 1 d U
H466 H -0.2516 0.0281 0.5389 0.181 Uiso 1 1 calc R
C501 C -0.1919(5) 0.1095(3) 0.5571(3) 0.144(3) Uani 1 1 d U
C502 C -0.1783(5) 0.1260(3) 0.5796(2) 0.136(3) Uani 1 1 d U
C503 C -0.1261(6) 0.13539(19) 0.58359(16) 0.138(3) Uani 1 1 d U
H503 H -0.1148 0.1484 0.5988 0.165 Uiso 1 1 calc R
C504 C -0.0920(5) 0.1262(2) 0.5661(2) 0.128(2) Uani 1 1 d U
C505 C -0.1059(5) 0.1093(2) 0.54341(18) 0.124(2) Uani 1 1 d U
C506 C -0.1587(6) 0.1001(2) 0.5392(2) 0.149(3) Uani 1 1 d U
H506 H -0.1706 0.0874 0.5239 0.178 Uiso 1 1 calc R
N7 N 0.2516(3) 0.2001(3) 0.67837(11) 0.145(2) Uani 1 1 d U
C523 C 0.2504(5) 0.1685(3) 0.6724(2) 0.196(4) Uani 1 1 d U
H523 H 0.2801 0.1546 0.6775 0.235 Uiso 1 1 calc R
C524 C 0.2049(6) 0.1526(3) 0.65790(18) 0.185(4) Uani 1 1 d U
H524 H 0.2046 0.1287 0.6538 0.222 Uiso 1 1 calc R
C525 C 0.1652(5) 0.1721(3) 0.65096(18) 0.136(3) Uani 1 1 d U
C521 C 0.1635(4) 0.2045(4) 0.65711(19) 0.163(3) Uani 1 1 d U
H521 H 0.1335 0.2183 0.6521 0.196 Uiso 1 1 calc R
C522 C 0.2096(6) 0.2189(3) 0.67209(19) 0.165(3) Uani 1 1 d U
H522 H 0.2092 0.2424 0.6774 0.198 Uiso 1 1 calc R
C526 C 0.1190(6) 0.1579(3) 0.6338(2) 0.169(3) Uani 1 1 d U
C527 C 0.1300(4) 0.1285(3) 0.61723(19) 0.184(3) Uani 1 1 d U
H527 H 0.1643 0.1185 0.6172 0.221 Uiso 1 1 calc R
C528 C 0.0861(6) 0.1153(3) 0.60075(16) 0.177(4) Uani 1 1 d U
H528 H 0.0926 0.0958 0.5901 0.212 Uiso 1 1 calc R
C529 C 0.0380(5) 0.1281(3) 0.59930(18) 0.142(3) Uani 1 1 d U
C530 C 0.0313(4) 0.1563(3) 0.6160(2) 0.167(3) Uani 1 1 d U
H530 H -0.0029 0.1663 0.6163 0.200 Uiso 1 1 calc R
C531 C 0.0717(5) 0.1706(3) 0.63211(19) 0.176(4) Uani 1 1 d U
H531 H 0.0644 0.1904 0.6423 0.212 Uiso 1 1 calc R
C532 C 0.3126(7) 0.2166(5) 0.6289(3) 0.204(5) Uani 1 1 d U
C533 C 0.2704(6) 0.2339(4) 0.6159(3) 0.290(6) Uani 1 1 d U
H533 H 0.2606 0.2562 0.6216 0.348 Uiso 1 1 calc R
C534 C 0.2411(7) 0.2172(5) 0.5932(3) 0.328(7) Uani 1 1 d U
H534 H 0.2156 0.2265 0.5805 0.393 Uiso 1 1 calc R
C535 C 0.2613(9) 0.1846(7) 0.5956(4) 0.313(9) Uani 1 1 d U
H535 H 0.2346 0.1708 0.5869 0.376 Uiso 1 1 calc R
C536 C 0.2984(10) 0.1614(6) 0.6037(4) 0.347(9) Uani 1 1 d U
H536 H 0.3045 0.1383 0.5986 0.416 Uiso 1 1 calc R
C537 C 0.3281(7) 0.1857(6) 0.6244(3) 0.285(7) Uani 1 1 d U
H537 H 0.3588 0.1773 0.6340 0.342 Uiso 1 1 calc R
C538 C 0.4215(3) 0.2295(3) 0.65388(15) 0.167(3) Uani 1 1 d U
H53A H 0.4271 0.2043 0.6548 0.200 Uiso 1 1 calc R
H53B H 0.4309 0.2374 0.6361 0.200 Uiso 1 1 calc R
C539 C 0.4578(4) 0.2468(2) 0.67489(18) 0.167(3) Uani 1 1 d U
H53C H 0.4945 0.2459 0.6691 0.200 Uiso 1 1 calc R
H53D H 0.4477 0.2714 0.6760 0.200 Uiso 1 1 calc R
C541 C -0.0417(4) 0.0638(3) 0.53391(19) 0.130(3) Uani 1 1 d U
C542 C -0.0006(5) 0.0624(3) 0.5530(2) 0.135(3) Uani 1 1 d U
C543 C 0.0191(4) 0.0328(4) 0.56281(16) 0.148(3) Uani 1 1 d U
H543 H 0.0475 0.0329 0.5760 0.177 Uiso 1 1 calc R
C544 C -0.0028(5) 0.0015(3) 0.5532(2) 0.136(3) Uani 1 1 d U
C545 C -0.0419(5) 0.0006(3) 0.53396(19) 0.132(3) Uani 1 1 d U
C546 C -0.0624(4) 0.0317(4) 0.52482(14) 0.138(3) Uani 1 1 d U
H546 H -0.0914 0.0315 0.5120 0.166 Uiso 1 1 calc R
C554 C 0.3419(5) 0.2844(3) 0.6524(2) 0.190(4) Uani 1 1 d U
C555 C 0.3049(5) 0.3020(3) 0.66388(17) 0.194(4) Uani 1 1 d U
H555 H 0.2803 0.2902 0.6741 0.233 Uiso 1 1 calc R
C556 C 0.3008(5) 0.3395(4) 0.6612(3) 0.259(6) Uani 1 1 d U
H556 H 0.2772 0.3515 0.6719 0.310 Uiso 1 1 calc R
C557 C 0.3287(5) 0.3572(4) 0.6443(3) 0.318(6) Uani 1 1 d U
H557 H 0.3225 0.3809 0.6407 0.381 Uiso 1 1 calc R
C558 C 0.3682(5) 0.3382(3) 0.6322(2) 0.309(6) Uani 1 1 d U
H558 H 0.3911 0.3501 0.6210 0.371 Uiso 1 1 calc R
C559 C 0.3757(4) 0.3020(2) 0.63577(18) 0.231(4) Uani 1 1 d U
H559 H 0.4027 0.2901 0.6272 0.277 Uiso 1 1 calc R
C560 C 0.4569(3) 0.2314(2) 0.70218(16) 0.164(3) Uani 1 1 d U
H56A H 0.4873 0.2405 0.7133 0.197 Uiso 1 1 calc R
H56B H 0.4612 0.2062 0.7009 0.197 Uiso 1 1 calc R
C612 C 0.4087(4) -0.1544(3) 0.75255(18) 0.158(3) Uani 1 1 d U
C613 C 0.3924(4) -0.1716(3) 0.7752(3) 0.190(4) Uani 1 1 d U
H613 H 0.3801 -0.1947 0.7733 0.228 Uiso 1 1 calc R
C614 C 0.3933(5) -0.1567(4) 0.7998(3) 0.212(5) Uani 1 1 d U
H614 H 0.3791 -0.1673 0.8148 0.255 Uiso 1 1 calc R
C615 C 0.4161(5) -0.1262(4) 0.8005(2) 0.185(4) Uani 1 1 d U
H615 H 0.4213 -0.1157 0.8175 0.222 Uiso 1 1 calc R
C616 C 0.4348(5) -0.1061(3) 0.7772(3) 0.211(4) Uani 1 1 d U
H616 H 0.4485 -0.0834 0.7787 0.253 Uiso 1 1 calc R
C617 C 0.4301(4) -0.1240(4) 0.7534(2) 0.208(5) Uani 1 1 d U
H617 H 0.4425 -0.1140 0.7377 0.249 Uiso 1 1 calc R
C634 C 0.3956(6) -0.2223(2) 0.72340(14) 0.145(3) Uani 1 1 d U
C635 C 0.3492(5) -0.2395(3) 0.72666(14) 0.176(3) Uani 1 1 d U
H635 H 0.3168 -0.2271 0.7257 0.211 Uiso 1 1 calc R
C636 C 0.3481(6) -0.2759(3) 0.7316(2) 0.200(4) Uani 1 1 d U
H636 H 0.3161 -0.2880 0.7338 0.240 Uiso 1 1 calc R
C637 C 0.3961(8) -0.2920(4) 0.7328(2) 0.229(5) Uani 1 1 d U
H637 H 0.3959 -0.3161 0.7360 0.275 Uiso 1 1 calc R
C638 C 0.4435(6) -0.2772(4) 0.7301(2) 0.203(5) Uani 1 1 d U
H638 H 0.4758 -0.2898 0.7313 0.244 Uiso 1 1 calc R
C639 C 0.4415(4) -0.2428(4) 0.72548(15) 0.169(3) Uani 1 1 d U
H639 H 0.4743 -0.2314 0.7235 0.202 Uiso 1 1 calc R
N8 N 0.2907(3) 0.2035(3) 0.73115(13) 0.138(2) Uani 1 1 d U
C723 C 0.2621(4) 0.2209(2) 0.7486(2) 0.148(3) Uani 1 1 d U
H723 H 0.2510 0.2436 0.7440 0.178 Uiso 1 1 calc R
C724 C 0.2474(4) 0.2073(3) 0.77343(19) 0.170(3) Uani 1 1 d U
H724 H 0.2266 0.2204 0.7849 0.204 Uiso 1 1 calc R
C725 C 0.2645(4) 0.1744(3) 0.7804(2) 0.162(3) Uani 1 1 d U
C721 C 0.2941(4) 0.1548(2) 0.7624(2) 0.154(3) Uani 1 1 d U
H721 H 0.3059 0.1321 0.7665 0.184 Uiso 1 1 calc R
C722 C 0.3050(3) 0.1709(3) 0.73822(18) 0.163(3) Uani 1 1 d U
H722 H 0.3239 0.1580 0.7259 0.196 Uiso 1 1 calc R
C732 C 0.4083(4) 0.2218(4) 0.7521(2) 0.157(3) Uani 1 1 d U
C733 C 0.3932(4) 0.2391(3) 0.7742(3) 0.172(3) Uani 1 1 d U
H733 H 0.3789 0.2617 0.7727 0.207 Uiso 1 1 calc R
C734 C 0.3990(4) 0.2235(4) 0.7978(2) 0.190(4) Uani 1 1 d U
H734 H 0.3860 0.2350 0.8127 0.228 Uiso 1 1 calc R
C735 C 0.4221(5) 0.1925(4) 0.8019(2) 0.192(4) Uani 1 1 d U
H735 H 0.4296 0.1835 0.8193 0.230 Uiso 1 1 calc R
C736 C 0.4339(5) 0.1747(3) 0.7796(3) 0.204(4) Uani 1 1 d U
H736 H 0.4454 0.1515 0.7814 0.244 Uiso 1 1 calc R
C737 C 0.4297(4) 0.1895(4) 0.7537(2) 0.191(4) Uani 1 1 d U
H737 H 0.4411 0.1777 0.7385 0.229 Uiso 1 1 calc R
C754 C 0.3971(6) 0.2868(3) 0.72434(14) 0.150(3) Uani 1 1 d U
C755 C 0.3469(5) 0.3050(4) 0.72641(13) 0.157(3) Uani 1 1 d U
H755 H 0.3140 0.2933 0.7248 0.188 Uiso 1 1 calc R
C756 C 0.3495(6) 0.3399(3) 0.73074(17) 0.173(3) Uani 1 1 d U
H756 H 0.3175 0.3522 0.7324 0.207 Uiso 1 1 calc R
C757 C 0.3974(8) 0.3581(3) 0.73277(18) 0.191(4) Uani 1 1 d U
H757 H 0.3976 0.3822 0.7361 0.229 Uiso 1 1 calc R
C758 C 0.4438(6) 0.3409(4) 0.7299(2) 0.204(5) Uani 1 1 d U
H758 H 0.4764 0.3532 0.7312 0.244 Uiso 1 1 calc R
C759 C 0.4439(5) 0.3060(4) 0.72517(16) 0.164(3) Uani 1 1 d U
H759 H 0.4765 0.2948 0.7224 0.197 Uiso 1 1 calc R
C826 C -0.2387(5) 0.1305(3) 0.6424(2) 0.153(3) Uani 1 1 d U
C821 C -0.2050(5) 0.1560(3) 0.6529(2) 0.183(3) Uani 1 1 d U
H821 H -0.1751 0.1640 0.6440 0.220 Uiso 1 1 calc R
C822 C -0.2189(5) 0.1696(2) 0.6786(2) 0.167(3) Uani 1 1 d U
H822 H -0.1978 0.1878 0.6861 0.200 Uiso 1 1 calc R
C823 C -0.2582(5) 0.1587(3) 0.6920(2) 0.188(4) Uani 1 1 d U
C824 C -0.2900(6) 0.1323(3) 0.6815(3) 0.227(5) Uani 1 1 d U
H824 H -0.3186 0.1232 0.6907 0.272 Uiso 1 1 calc R
C825 C -0.2784(5) 0.1203(3) 0.6576(3) 0.196(4) Uani 1 1 d U
H825 H -0.3005 0.1024 0.6505 0.235 Uiso 1 1 calc R
C921 C 0.8431(6) 0.4346(4) 0.8610(3) 0.209(4) Uani 1 1 d U
C922 C 0.8550(7) 0.4047(5) 0.8502(3) 0.261(6) Uani 1 1 d U
H922 H 0.8314 0.3946 0.8371 0.313 Uiso 1 1 calc R
C923 C 0.9050(6) 0.3868(4) 0.8585(3) 0.233(5) Uani 1 1 d U
H923 H 0.9145 0.3661 0.8500 0.280 Uiso 1 1 calc R
C924 C 0.9374(7) 0.4004(4) 0.8785(3) 0.224(5) Uani 1 1 d U
C925 C 0.9175(4) 0.4281(4) 0.8908(2) 0.282(6) Uani 1 1 d U
H925 H 0.9385 0.4376 0.9052 0.339 Uiso 1 1 calc R
C926 C 0.8700(7) 0.4437(4) 0.8844(3) 0.280(6) Uani 1 1 d U
H926 H 0.8559 0.4604 0.8958 0.336 Uiso 1 1 calc R
P1 P 0.77642(11) 0.74869(7) 0.55783(4) 0.1608(9) Uani 1 1 d U
P2 P 0.89760(10) 0.74425(6) 0.54107(4) 0.1487(8) Uani 1 1 d U
P3 P 0.88993(10) 0.31912(6) 0.53883(4) 0.1485(8) Uani 1 1 d U
P4 P 0.77034(10) 0.31723(6) 0.55863(4) 0.1458(8) Uani 1 1 d U
P5 P 0.34920(11) 0.23902(8) 0.65808(4) 0.1723(9) Uani 1 1 d U
P6 P 0.39488(10) 0.24098(6) 0.71852(4) 0.1502(8) Uani 1 1 d U
P7 P 0.35749(11) -0.17702(7) 0.65762(4) 0.1626(9) Uani 1 1 d U
P8 P 0.39804(10) -0.17555(6) 0.71819(4) 0.1506(8) Uani 1 1 d U
Pt1 Pt 0.854011(16) 0.729698(10) 0.576877(6) 0.1590(2) Uani 1 1 d U
Pt2 Pt 0.849874(16) 0.335425(9) 0.575177(6) 0.1554(2) Uani 1 1 d U
Pt3 Pt 0.320177(16) 0.222176(10) 0.697141(6) 0.1637(2) Uani 1 1 d U
Pt4 Pt 0.325388(16) -0.157268(10) 0.695398(6) 0.1623(2) Uani 1 1 d U
O1_20 O 0.6647(2) 0.63661(14) 0.75979(13) 0.1527(18) Uani 1 1 d DU
CA_20 C 0.6786(3) 0.6100(2) 0.74254(18) 0.161(3) Uani 1 1 d DU
HA_20 H 0.7031 0.5932 0.7518 0.193 Uiso 1 1 calc R
O2_20 O 0.6330(3) 0.59341(19) 0.73079(10) 0.1492(17) Uani 1 1 d DU
O1_60 O 0.6364(3) 0.4712(2) 0.73123(10) 0.1518(18) Uani 1 1 d DU
CA_60 C 0.6831(4) 0.4540(2) 0.7414(2) 0.159(3) Uani 1 1 d DU
HA_60 H 0.7081 0.4709 0.7502 0.190 Uiso 1 1 calc R
O2_60 O 0.6696(2) 0.42820(15) 0.75952(14) 0.1564(19) Uani 1 1 d DU
O1_100 O 0.7486(3) 0.42838(15) 0.84799(12) 0.1627(19) Uani 1 1 d DU
CA_100 C 0.7896(4) 0.4516(3) 0.8560(2) 0.164(3) Uani 1 1 d DU
HA_100 H 0.7932 0.4680 0.8410 0.196 Uiso 1 1 calc R
O2_100 O 0.7756(3) 0.4718(2) 0.87840(11) 0.177(2) Uani 1 1 d DU
O1_140 O 0.7763(3) 0.5930(2) 0.87622(12) 0.172(2) Uani 1 1 d DU
CA_140 C 0.7869(4) 0.6113(3) 0.8528(2) 0.181(4) Uani 1 1 d DU
HA_140 H 0.7893 0.5951 0.8375 0.217 Uiso 1 1 calc R
O2_140 O 0.7474(4) 0.63712(17) 0.84670(12) 0.176(2) Uani 1 1 d DU
O1_420 O 0.0210(2) -0.02934(18) 0.56195(12) 0.1448(17) Uani 1 1 d DU
CA_420 C -0.0016(4) -0.0472(2) 0.58288(14) 0.133(3) Uani 1 1 d DU
HA_420 H -0.0199 -0.0305 0.5944 0.160 Uiso 1 1 calc R
O2_420 O -0.0381(4) -0.07317(14) 0.57376(10) 0.1473(18) Uani 1 1 d DU
O1_460 O -0.2136(2) -0.07163(14) 0.60397(12) 0.1443(17) Uani 1 1 d DU
CA_460 C -0.2269(4) -0.0447(2) 0.62121(14) 0.159(3) Uani 1 1 d DU
HA_460 H -0.1976 -0.0275 0.6231 0.191 Uiso 1 1 calc R
O2_460 O -0.2752(3) -0.02852(17) 0.61283(12) 0.155(2) Uani 1 1 d DU
O1_500 O -0.2143(2) 0.13839(15) 0.59889(14) 0.1641(19) Uani 1 1 d DU
CA_500 C -0.2274(4) 0.1127(2) 0.61734(15) 0.152(3) Uani 1 1 d DU
HA_500 H -0.1978 0.0959 0.6203 0.183 Uiso 1 1 calc R
O2_500 O -0.2753(3) 0.09565(19) 0.60856(11) 0.1661(19) Uani 1 1 d DU
O1_540 O 0.0235(2) 0.09165(18) 0.56222(11) 0.1387(17) Uani 1 1 d DU
CA_540 C -0.0022(3) 0.1102(2) 0.58210(14) 0.147(3) Uani 1 1 d DU
HA_540 H -0.0228 0.0940 0.5929 0.177 Uiso 1 1 calc R
O2_540 O -0.0361(3) 0.13692(13) 0.57161(9) 0.1396(16) Uani 1 1 d DU
C1_427 C -0.0686(3) -0.0338(2) 0.52582(13) 0.133(2) Uani 1 1 d DU
H1_427 H -0.0400 -0.0516 0.5273 0.160 Uiso 1 1 calc R
C2_427 C -0.0912(3) -0.03524(17) 0.49698(13) 0.129(2) Uani 1 1 d DU
H2A_427 H -0.1234 -0.0208 0.4951 0.154 Uiso 1 1 calc R
H2B_427 H -0.0649 -0.0257 0.4852 0.154 Uiso 1 1 calc R
C3_427 C -0.1047(3) -0.0719(2) 0.48853(14) 0.155(3) Uani 1 1 d DU
H3A_427 H -0.1181 -0.0846 0.5038 0.186 Uiso 1 1 calc R
H3B_427 H -0.0722 -0.0836 0.4832 0.186 Uiso 1 1 calc R
C4_427 C -0.1471(3) -0.0730(2) 0.46507(15) 0.176(3) Uani 1 1 d DU
H4A_427 H -0.1327 -0.0626 0.4490 0.212 Uiso 1 1 calc R
H4B_427 H -0.1787 -0.0597 0.4696 0.212 Uiso 1 1 calc R
C5_427 C -0.1626(4) -0.1114(3) 0.45953(18) 0.230(4) Uani 1 1 d DU
H5A_427 H -0.1814 -0.1131 0.4418 0.276 Uiso 1 1 calc R
H5B_427 H -0.1300 -0.1254 0.4592 0.276 Uiso 1 1 calc R
C6_427 C -0.1984(6) -0.1264(3) 0.48067(19) 0.287(6) Uani 1 1 d DU
H6A_427 H -0.1760 -0.1308 0.4971 0.344 Uiso 1 1 calc R
H6B_427 H -0.2245 -0.1086 0.4849 0.344 Uiso 1 1 calc R
C7_427 C -0.2287(6) -0.1597(3) 0.4734(3) 0.293(7) Uani 1 1 d DU
H7A_427 H -0.2050 -0.1755 0.4649 0.440 Uiso 1 1 d R
H7B_427 H -0.2587 -0.1540 0.4610 0.440 Uiso 1 1 d R
H7C_427 H -0.2419 -0.1705 0.4893 0.440 Uiso 1 1 d R
C1_467 C -0.2548(4) -0.0351(2) 0.55719(13) 0.141(3) Uani 1 1 d DU
H1_467 H -0.2751 -0.0530 0.5666 0.169 Uiso 1 1 calc R
C2_467 C -0.2728(4) -0.0367(2) 0.52774(15) 0.175(3) Uani 1 1 d DU
H2A_467 H -0.2551 -0.0184 0.5179 0.211 Uiso 1 1 calc R
H2B_467 H -0.2628 -0.0592 0.5202 0.211 Uiso 1 1 calc R
C3_467 C -0.3321(5) -0.0321(3) 0.5247(2) 0.272(6) Uani 1 1 d DU
H3A_467 H -0.3442 -0.0321 0.5057 0.326 Uiso 1 1 calc R
H3B_467 H -0.3425 -0.0100 0.5327 0.326 Uiso 1 1 calc R
C4_467 C -0.3570(6) -0.0623(4) 0.5391(3) 0.421(9) Uani 1 1 d DU
H4A_467 H -0.3698 -0.0544 0.5563 0.505 Uiso 1 1 calc R
H4B_467 H -0.3301 -0.0805 0.5428 0.505 Uiso 1 1 calc R
C5_467 C -0.4037(5) -0.0768(4) 0.5215(4) 0.614(11) Uani 1 1 d DU
H5A_467 H -0.4155 -0.0590 0.5085 0.737 Uiso 1 1 calc R
H5B_467 H -0.4335 -0.0816 0.5329 0.737 Uiso 1 1 calc R
C6_467 C -0.3909(9) -0.1101(8) 0.5063(7) 0.834(19) Uani 1 1 d DU
H6A_467 H -0.3793 -0.1282 0.5192 1.000 Uiso 1 1 calc R
H6B_467 H -0.3613 -0.1056 0.4948 1.000 Uiso 1 1 calc R
C7_467 C -0.4391(11) -0.1236(9) 0.4890(8) 1.04(3) Uani 1 1 d DU
H7A_467 H -0.4697 -0.1234 0.5000 1.554 Uiso 1 1 d R
H7B_467 H -0.4347 -0.1466 0.4815 1.554 Uiso 1 1 d R
H7C_467 H -0.4447 -0.1069 0.4745 1.554 Uiso 1 1 d R
C1_547 C -0.0651(4) 0.0969(2) 0.52444(13) 0.139(3) Uani 1 1 d DU
H1_547 H -0.0354 0.1139 0.5266 0.166 Uiso 1 1 calc R
C2_547 C -0.0821(3) 0.09817(18) 0.49514(13) 0.144(2) Uani 1 1 d DU
H2A_547 H -0.1159 0.0855 0.4922 0.172 Uiso 1 1 calc R
H2B_547 H -0.0551 0.0863 0.4849 0.172 Uiso 1 1 calc R
C3_547 C -0.0893(3) 0.13531(19) 0.48457(13) 0.159(3) Uani 1 1 d DU
H3A_547 H -0.1191 0.1463 0.4933 0.191 Uiso 1 1 calc R
H3B_547 H -0.0569 0.1487 0.4894 0.191 Uiso 1 1 calc R
C4_547 C -0.1003(4) 0.1366(2) 0.45427(15) 0.190(3) Uani 1 1 d DU
H4A_547 H -0.0733 0.1226 0.4458 0.228 Uiso 1 1 calc R
H4B_547 H -0.1353 0.1260 0.4498 0.228 Uiso 1 1 calc R
C5_547 C -0.1001(4) 0.1728(2) 0.44247(15) 0.177(3) Uani 1 1 d DU
H5A_547 H -0.0670 0.1846 0.4486 0.213 Uiso 1 1 calc R
H5B_547 H -0.1302 0.1860 0.4490 0.213 Uiso 1 1 calc R
C6_547 C -0.1042(4) 0.1721(2) 0.41216(15) 0.187(3) Uani 1 1 d DU
H6A_547 H -0.1369 0.1598 0.4058 0.224 Uiso 1 1 calc R
H6B_547 H -0.0734 0.1598 0.4054 0.224 Uiso 1 1 calc R
C7_547 C -0.1055(5) 0.2096(2) 0.40184(16) 0.226(4) Uani 1 1 d DU
H7A_547 H -0.1286 0.2235 0.4126 0.339 Uiso 1 1 d R
H7B_547 H -0.1191 0.2099 0.3833 0.339 Uiso 1 1 d R
H7C_547 H -0.0696 0.2191 0.4032 0.339 Uiso 1 1 d R
C1_507 C -0.2515(5) 0.0975(2) 0.55354(15) 0.164(3) Uani 1 1 d DU
H1_507 H -0.2725 0.1151 0.5629 0.197 Uiso 1 1 calc R
C2_507 C -0.2769(4) 0.0954(2) 0.52486(16) 0.183(3) Uani 1 1 d DU
H2A_507 H -0.3136 0.0864 0.5249 0.219 Uiso 1 1 calc R
H2B_507 H -0.2559 0.0804 0.5136 0.219 Uiso 1 1 calc R
C3_507 C -0.2765(5) 0.1336(3) 0.51488(19) 0.286(5) Uani 1 1 d DU
H3A_507 H -0.3012 0.1468 0.5256 0.343 Uiso 1 1 calc R
H3B_507 H -0.2406 0.1429 0.5192 0.343 Uiso 1 1 calc R
C4_507 C -0.2900(5) 0.1413(3) 0.48680(19) 0.334(6) Uani 1 1 d DU
H4A_507 H -0.3267 0.1337 0.4821 0.401 Uiso 1 1 calc R
H4B_507 H -0.2659 0.1286 0.4755 0.401 Uiso 1 1 calc R
C5_507 C -0.2852(5) 0.1806(3) 0.4815(2) 0.303(7) Uani 1 1 d DU
H5A_507 H -0.2988 0.1855 0.4631 0.364 Uiso 1 1 calc R
H5B_507 H -0.3079 0.1931 0.4936 0.364 Uiso 1 1 calc R
C6_507 C -0.2280(6) 0.1944(4) 0.4853(3) 0.308(7) Uani 1 1 d DU
H6A_507 H -0.2029 0.1779 0.4780 0.370 Uiso 1 1 calc R
H6B_507 H -0.2183 0.1977 0.5044 0.370 Uiso 1 1 calc R
C7_507 C -0.2258(7) 0.2293(3) 0.4703(3) 0.369(9) Uani 1 1 d DU
H7A_507 H -0.2040 0.2456 0.4810 0.553 Uiso 1 1 d R
H7B_507 H -0.2616 0.2388 0.4672 0.553 Uiso 1 1 d R
H7C_507 H -0.2100 0.2255 0.4533 0.553 Uiso 1 1 d R
C1_27 C 0.5724(3) 0.5989(2) 0.77649(16) 0.145(3) Uani 1 1 d DU
H1_27 H 0.5711 0.6161 0.7617 0.174 Uiso 1 1 calc R
C2_27 C 0.5186(3) 0.5993(2) 0.78832(14) 0.146(3) Uani 1 1 d DU
H2A_27 H 0.5199 0.5858 0.8050 0.175 Uiso 1 1 calc R
H2B_27 H 0.4918 0.5887 0.7758 0.175 Uiso 1 1 calc R
C3_27 C 0.5028(4) 0.6370(2) 0.79405(16) 0.178(3) Uani 1 1 d DU
H3A_27 H 0.5327 0.6482 0.8043 0.214 Uiso 1 1 calc R
H3B_27 H 0.4978 0.6493 0.7769 0.214 Uiso 1 1 calc R
C4_27 C 0.4533(4) 0.6414(3) 0.8092(2) 0.213(4) Uani 1 1 d DU
H4A_27 H 0.4600 0.6330 0.8276 0.255 Uiso 1 1 calc R
H4B_27 H 0.4243 0.6275 0.8006 0.255 Uiso 1 1 calc R
C5_27 C 0.4364(5) 0.6795(3) 0.8097(3) 0.306(6) Uani 1 1 d DU
H5A_27 H 0.4371 0.6888 0.7914 0.368 Uiso 1 1 calc R
H5B_27 H 0.3992 0.6805 0.8148 0.368 Uiso 1 1 calc R
C6_27 C 0.4688(6) 0.7030(3) 0.8279(3) 0.325(7) Uani 1 1 d DU
H6A_27 H 0.5045 0.7059 0.8212 0.390 Uiso 1 1 calc R
H6B_27 H 0.4728 0.6927 0.8459 0.390 Uiso 1 1 calc R
C7_27 C 0.4416(6) 0.7384(3) 0.8296(3) 0.349(8) Uani 1 1 d DU
H7A_27 H 0.4030 0.7373 0.8266 0.523 Uiso 1 1 d R
H7B_27 H 0.4560 0.7544 0.8167 0.523 Uiso 1 1 d R
H7C_27 H 0.4507 0.7466 0.8476 0.523 Uiso 1 1 d R
C1_107 C 0.6658(3) 0.4670(3) 0.86933(18) 0.155(3) Uani 1 1 d DU
H1_107 H 0.6882 0.4500 0.8799 0.186 Uiso 1 1 calc R
C2_107 C 0.6107(4) 0.4672(2) 0.88075(14) 0.172(3) Uani 1 1 d DU
H2A_107 H 0.6136 0.4774 0.8988 0.206 Uiso 1 1 calc R
H2B_107 H 0.5868 0.4820 0.8695 0.206 Uiso 1 1 calc R
C3_107 C 0.5866(4) 0.4315(3) 0.88230(19) 0.215(4) Uani 1 1 d DU
H3A_107 H 0.6103 0.4165 0.8935 0.259 Uiso 1 1 calc R
H3B_107 H 0.5827 0.4213 0.8643 0.259 Uiso 1 1 calc R
C4_107 C 0.5319(4) 0.4335(3) 0.8942(2) 0.293(6) Uani 1 1 d DU
H4A_107 H 0.5269 0.4567 0.9017 0.352 Uiso 1 1 calc R
H4B_107 H 0.5038 0.4297 0.8801 0.352 Uiso 1 1 calc R
C5_107 C 0.5269(6) 0.4068(4) 0.9158(3) 0.457(8) Uani 1 1 d DU
H5A_107 H 0.4991 0.4143 0.9277 0.548 Uiso 1 1 calc R
H5B_107 H 0.5607 0.4056 0.9266 0.548 Uiso 1 1 calc R
C6_107 C 0.5129(6) 0.3705(4) 0.9052(3) 0.585(12) Uani 1 1 d DU
H6A_107 H 0.5343 0.3651 0.8899 0.703 Uiso 1 1 calc R
H6B_107 H 0.4750 0.3695 0.8991 0.703 Uiso 1 1 calc R
C7_107 C 0.5249(14) 0.3437(5) 0.9281(5) 0.75(2) Uani 1 1 d DU
H7A_107 H 0.5628 0.3439 0.9332 1.130 Uiso 1 1 d R
H7B_107 H 0.5145 0.3207 0.9217 1.130 Uiso 1 1 d R
H7C_107 H 0.5048 0.3496 0.9435 1.130 Uiso 1 1 d R
C1_67 C 0.5778(3) 0.4658(2) 0.77649(18) 0.144(3) Uani 1 1 d DU
H1_67 H 0.5780 0.4491 0.7614 0.173 Uiso 1 1 calc R
C2_67 C 0.5224(3) 0.4631(2) 0.78823(15) 0.146(3) Uani 1 1 d DU
H2A_67 H 0.5222 0.4769 0.8048 0.175 Uiso 1 1 calc R
H2B_67 H 0.4953 0.4729 0.7754 0.175 Uiso 1 1 calc R
C3_67 C 0.5083(3) 0.4261(2) 0.79423(15) 0.162(3) Uani 1 1 d DU
H3A_67 H 0.5366 0.4162 0.8062 0.194 Uiso 1 1 calc R
H3B_67 H 0.5072 0.4128 0.7775 0.194 Uiso 1 1 calc R
C4_67 C 0.4554(4) 0.4218(2) 0.80700(17) 0.175(3) Uani 1 1 d DU
H4A_67 H 0.4588 0.4305 0.8255 0.211 Uiso 1 1 calc R
H4B_67 H 0.4282 0.4358 0.7971 0.211 Uiso 1 1 calc R
C5_67 C 0.4371(5) 0.3850(3) 0.8074(3) 0.270(6) Uani 1 1 d DU
H5A_67 H 0.4382 0.3753 0.7893 0.325 Uiso 1 1 calc R
H5B_67 H 0.3998 0.3843 0.8124 0.325 Uiso 1 1 calc R
C6_67 C 0.4708(6) 0.3626(3) 0.8267(3) 0.287(6) Uani 1 1 d DU
H6A_67 H 0.4736 0.3730 0.8446 0.345 Uiso 1 1 calc R
H6B_67 H 0.5069 0.3595 0.8204 0.345 Uiso 1 1 calc R
C7_67 C 0.4407(6) 0.3275(3) 0.8271(3) 0.313(7) Uani 1 1 d DU
H7A_67 H 0.4385 0.3197 0.8455 0.469 Uiso 1 1 d R
H7B_67 H 0.4604 0.3106 0.8172 0.469 Uiso 1 1 d R
H7C_67 H 0.4050 0.3301 0.8188 0.469 Uiso 1 1 d R
C1_147 C 0.6651(3) 0.5976(3) 0.86933(17) 0.164(3) Uani 1 1 d DU
H1_147 H 0.6874 0.6143 0.8800 0.197 Uiso 1 1 calc R
C2_147 C 0.6105(3) 0.5960(2) 0.88115(15) 0.168(3) Uani 1 1 d DU
H2A_147 H 0.5869 0.5810 0.8699 0.202 Uiso 1 1 calc R
H2B_147 H 0.6143 0.5854 0.8990 0.202 Uiso 1 1 calc R
C3_147 C 0.5859(4) 0.6304(2) 0.88323(17) 0.208(4) Uani 1 1 d DU
H3A_147 H 0.5818 0.6413 0.8655 0.250 Uiso 1 1 calc R
H3B_147 H 0.6085 0.6454 0.8950 0.250 Uiso 1 1 calc R
C4_147 C 0.5295(4) 0.6254(3) 0.8952(2) 0.333(6) Uani 1 1 d DU
H4A_147 H 0.5099 0.6474 0.8946 0.399 Uiso 1 1 calc R
H4B_147 H 0.5086 0.6083 0.8845 0.399 Uiso 1 1 calc R
C5_147 C 0.5378(6) 0.6128(4) 0.9241(2) 0.468(8) Uani 1 1 d DU
H5A_147 H 0.5746 0.6176 0.9308 0.562 Uiso 1 1 calc R
H5B_147 H 0.5321 0.5876 0.9248 0.562 Uiso 1 1 calc R
C6_147 C 0.4977(7) 0.6316(3) 0.9420(3) 0.577(11) Uani 1 1 d DU
H6A_147 H 0.5177 0.6437 0.9567 0.692 Uiso 1 1 calc R
H6B_147 H 0.4774 0.6489 0.9313 0.692 Uiso 1 1 calc R
C7_147 C 0.4589(9) 0.6055(5) 0.9537(5) 0.665(18) Uani 1 1 d DU
H7A_147 H 0.4556 0.6081 0.9729 0.997 Uiso 1 1 d R
H7B_147 H 0.4679 0.5816 0.9498 0.997 Uiso 1 1 d R
H7C_147 H 0.4252 0.6115 0.9443 0.997 Uiso 1 1 d R
S_1 S 0.89964(13) 0.23877(10) 0.64115(6) 0.1863(10) Uani 1 1 d DU
O1_1 O 0.8889(2) 0.26961(14) 0.62700(10) 0.178(2) Uani 1 1 d DU
O2_1 O 0.8717(4) 0.2355(2) 0.66691(16) 0.309(5) Uani 1 1 d DU
O3_1 O 0.8992(3) 0.20704(15) 0.62744(11) 0.192(2) Uani 1 1 d DU
C_1 C 0.9649(3) 0.2436(3) 0.65476(18) 0.314(9) Uani 1 1 d DU
F1_1 F 0.9669(4) 0.2699(2) 0.67179(15) 0.318(4) Uani 1 1 d DU
F2_1 F 0.9961(3) 0.2482(2) 0.63446(15) 0.291(3) Uani 1 1 d DU
F3_1 F 0.9801(4) 0.21695(19) 0.66989(14) 0.287(4) Uani 1 1 d DU
S_2 S 0.90057(13) 0.82846(10) 0.64273(6) 0.1807(9) Uani 1 1 d DU
O1_2 O 0.8715(3) 0.83122(18) 0.66663(13) 0.237(3) Uani 1 1 d DU
O2_2 O 0.8884(2) 0.79675(15) 0.62881(10) 0.179(2) Uani 1 1 d DU
O3_2 O 0.9024(3) 0.85949(16) 0.62730(12) 0.214(3) Uani 1 1 d DU
C_2 C 0.9670(3) 0.8216(2) 0.65467(18) 0.253(6) Uani 1 1 d DU
F1_2 F 0.9860(3) 0.84735(19) 0.66993(13) 0.263(3) Uani 1 1 d DU
F2_2 F 0.9997(3) 0.81740(18) 0.63535(13) 0.254(3) Uani 1 1 d DU
F3_2 F 0.9714(3) 0.79350(16) 0.66979(13) 0.246(3) Uani 1 1 d DU
S_3 S 0.1754(2) -0.24755(15) 0.69474(11) 0.289(2) Uani 1 1 d DU
O1_3 O 0.1844(5) -0.2802(2) 0.7066(2) 0.340(7) Uani 1 1 d DU
O2_3 O 0.2096(3) -0.22179(18) 0.71034(11) 0.216(3) Uani 1 1 d DU
O3_3 O 0.1812(4) -0.2453(3) 0.66551(14) 0.308(5) Uani 1 1 d DU
C_3 C 0.1109(3) -0.2354(3) 0.6971(2) 0.274(8) Uani 1 1 d DU
F1_3 F 0.0947(4) -0.2319(2) 0.72147(16) 0.317(4) Uani 1 1 d DU
F2_3 F 0.0803(4) -0.2596(2) 0.68497(16) 0.331(5) Uani 1 1 d DU
F3_3 F 0.1046(3) -0.2048(2) 0.68632(15) 0.298(4) Uani 1 1 d DU
S_4 S 0.17187(19) 0.31505(14) 0.69764(8) 0.2606(18) Uani 1 1 d DU
O1_4 O 0.2033(3) 0.28841(17) 0.71308(11) 0.212(3) Uani 1 1 d DU
O2_4 O 0.1788(6) 0.3466(2) 0.7104(2) 0.402(8) Uani 1 1 d DU
O3_4 O 0.1828(4) 0.3137(3) 0.66921(12) 0.335(5) Uani 1 1 d DU
C_4 C 0.1058(3) 0.3021(3) 0.69756(19) 0.278(8) Uani 1 1 d DU
F1_4 F 0.0903(3) 0.29957(18) 0.72208(14) 0.269(3) Uani 1 1 d DU
F2_4 F 0.0994(3) 0.2703(2) 0.68724(15) 0.292(4) Uani 1 1 d DU
F3_4 F 0.0734(4) 0.3227(2) 0.68332(16) 0.297(4) Uani 1 1 d DU
S_5 S 0.8100(3) 0.43240(14) 0.53138(12) 0.319(3) Uani 1 1 d DU
O1_5 O 0.8261(4) 0.4033(2) 0.54415(17) 0.283(4) Uani 1 1 d DU
O2_5 O 0.7512(4) 0.4333(5) 0.5338(5) 0.589(14) Uani 1 1 d DU
O3_5 O 0.8286(8) 0.4380(4) 0.5051(2) 0.556(12) Uani 1 1 d DU
C_5 C 0.8262(8) 0.4709(2) 0.5474(3) 1.03(3) Uani 1 1 d DU
F1_5 F 0.8046(8) 0.4967(3) 0.5332(3) 0.535(9) Uani 1 1 d DU
F2_5 F 0.8780(8) 0.4732(7) 0.5491(10) 1.21(4) Uani 1 1 d DU
F3_5 F 0.805(2) 0.4702(6) 0.5707(4) 1.21(4) Uani 1 1 d DU
S_6 S 0.8130(2) 0.63379(12) 0.53196(12) 0.304(2) Uani 1 1 d DU
O1_6 O 0.8372(4) 0.6599(2) 0.54597(16) 0.281(4) Uani 1 1 d DU
O2_6 O 0.8192(10) 0.6392(5) 0.5036(2) 0.700(18) Uani 1 1 d DU
O3_6 O 0.7562(4) 0.6307(4) 0.5362(4) 0.559(13) Uani 1 1 d DU
C_6 C 0.8434(5) 0.5946(2) 0.5380(3) 0.97(3) Uani 1 1 d DU
F1_6 F 0.8115(8) 0.5687(3) 0.5312(5) 0.677(13) Uani 1 1 d DU
F2_6 F 0.8611(13) 0.5948(7) 0.5631(4) 1.06(3) Uani 1 1 d DU
F3_6 F 0.8828(8) 0.5941(5) 0.5216(5) 0.726(15) Uani 1 1 d DU
S_7 S 0.4176(3) -0.06497(12) 0.68097(9) 0.298(2) Uani 1 1 d DU
O1_7 O 0.3797(4) -0.0899(3) 0.6849(2) 0.364(7) Uani 1 1 d DU
O2_7 O 0.4499(7) -0.0598(5) 0.7066(3) 0.556(12) Uani 1 1 d DU
O3_7 O 0.4571(7) -0.0741(5) 0.6628(4) 0.648(16) Uani 1 1 d DU
C_7 C 0.3951(7) -0.0247(3) 0.6728(3) 0.96(3) Uani 1 1 d DU
F1_7 F 0.3763(15) -0.0251(7) 0.6479(4) 1.04(3) Uani 1 1 d DU
F2_7 F 0.4358(9) -0.0031(4) 0.6763(7) 0.765(17) Uani 1 1 d DU
F3_7 F 0.3600(10) -0.0196(6) 0.6907(5) 0.747(17) Uani 1 1 d DU
S_8 S 0.4143(3) 0.12882(12) 0.68396(10) 0.292(2) Uani 1 1 d DU
O1_8 O 0.3710(4) 0.1502(3) 0.6904(2) 0.320(5) Uani 1 1 d DU
O2_8 O 0.4533(7) 0.1410(5) 0.6669(4) 0.594(14) Uani 1 1 d DU
O3_8 O 0.4453(8) 0.1181(5) 0.7091(3) 0.584(14) Uani 1 1 d DU
C_8 C 0.3894(6) 0.0903(3) 0.6718(3) 0.77(3) Uani 1 1 d DU
F1_8 F 0.4308(8) 0.0698(4) 0.6710(5) 0.684(14) Uani 1 1 d DU
F2_8 F 0.3707(10) 0.0987(5) 0.6479(3) 0.659(13) Uani 1 1 d DU
F3_8 F 0.3519(8) 0.0822(5) 0.6879(4) 0.681(14) Uani 1 1 d DU
C1_14 C -0.2137(11) 0.0296(5) 0.4896(3) 0.436(13) Uani 1 1 d DU
C2_14 C -0.2029(6) 0.0337(3) 0.4614(3) 0.246(6) Uani 1 1 d DU
O3_14 O -0.2282(7) 0.0648(4) 0.4513(3) 0.487(10) Uani 1 1 d DU
C1_15 C 0.5132(6) 0.5314(3) 0.8475(3) 0.239(5) Uani 1 1 d DU
C2_15 C 0.4560(7) 0.5322(4) 0.8372(3) 0.298(8) Uani 1 1 d DU
O3_15 O 0.4253(8) 0.5118(6) 0.8552(5) 0.657(16) Uani 1 1 d DU
C1_16 C 0.7272(10) 0.5334(4) 0.7967(4) 0.359(10) Uani 1 1 d DU
C2_16 C 0.7855(11) 0.5403(6) 0.7976(8) 0.56(2) Uani 1 1 d DU
O3_16 O 0.8135(10) 0.5106(8) 0.8090(6) 0.699(19) Uani 1 1 d DU
C1_17 C 0.1158(17) -0.1522(7) 0.7418(7) 0.62(2) Uani 1 1 d DU
C2_17 C 0.1047(12) -0.1145(7) 0.7427(5) 0.446(14) Uani 1 1 d DU
O3_17 O 0.1285(9) -0.0963(5) 0.7217(4) 0.529(12) Uani 1 1 d DU
C1_29 C 0.6876(7) 0.8177(3) 0.6424(2) 0.270(6) Uani 1 1 d DU
C2_29 C 0.7312(6) 0.8060(5) 0.6620(4) 0.377(11) Uani 1 1 d DU
O3_29 O 0.7097(7) 0.7859(4) 0.6840(3) 0.425(8) Uani 1 1 d DU
O1_19 O -0.0843(14) 0.0858(6) 0.6409(6) 0.742(19) Uani 1 1 d DU
C2_19 C -0.0537(9) 0.0586(9) 0.6289(6) 0.63(2) Uani 1 1 d DU
C3_19 C -0.0885(15) 0.0277(6) 0.6233(4) 0.565(18) Uani 1 1 d DU
O4_19 O -0.1125(6) 0.0324(2) 0.5962(3) 0.338(6) Uani 1 1 d DU
O1_21 O 0.8153(10) 0.3709(5) 0.4414(3) 0.611(14) Uani 1 1 d DU
C2_21 C 0.7957(9) 0.3472(4) 0.4211(3) 0.388(10) Uani 1 1 d DU
C3_21 C 0.7970(8) 0.3110(5) 0.4315(3) 0.367(10) Uani 1 1 d DU
O4_21 O 0.7626(12) 0.2897(5) 0.4135(5) 0.638(17) Uani 1 1 d DU
C1_22 C 0.5732(16) 0.3048(5) 0.4234(7) 0.64(5) Uiso 0.50 1 d PDU
C2_22 C 0.611(2) 0.285(2) 0.4435(6) 0.67(4) Uiso 0.50 1 d PDU
O3_22 O 0.6545(16) 0.2721(12) 0.4288(9) 0.61(3) Uiso 0.50 1 d PDU
O1_23 O 0.9232(6) 0.4165(4) 0.6641(3) 0.427(7) Uani 1 1 d DU
C2_23 C 0.9536(7) 0.3983(5) 0.6840(4) 0.373(12) Uani 1 1 d DU
C3_23 C 0.9457(7) 0.3603(4) 0.6853(4) 0.400(10) Uani 1 1 d DU
O4_23 O 0.9002(6) 0.3533(4) 0.7004(3) 0.411(8) Uani 1 1 d DU
C5_23 C 0.8978(6) 0.3185(5) 0.7113(4) 0.421(11) Uani 1 1 d DU
C6_23 C 0.8484(6) 0.3142(5) 0.7261(3) 0.357(9) Uani 1 1 d DU
O7_23 O 0.8009(5) 0.3156(3) 0.70891(17) 0.306(5) Uani 1 1 d DU
C8_23 C 0.7530(5) 0.3132(4) 0.7238(2) 0.290(7) Uani 1 1 d DU
C9_23 C 0.7066(5) 0.3163(3) 0.7034(3) 0.314(7) Uani 1 1 d DU
O10_23 O 0.6993(4) 0.2832(3) 0.6892(2) 0.303(5) Uani 1 1 d DU
C11_23 C 0.7374(5) 0.2794(3) 0.6700(2) 0.250(6) Uani 1 1 d DU
C12_23 C 0.7176(6) 0.2471(3) 0.6567(3) 0.259(6) Uani 1 1 d DU
O13_23 O 0.6684(5) 0.2555(2) 0.64263(19) 0.281(4) Uani 1 1 d DU
C14_23 C 0.6468(6) 0.2265(4) 0.6272(3) 0.366(9) Uani 1 1 d DU
C15_23 C 0.5891(7) 0.2209(5) 0.6276(4) 0.468(11) Uani 1 1 d DU
O16_23 O 0.5558(7) 0.2486(5) 0.6174(4) 0.515(11) Uani 1 1 d DU
O1_24 O 1.1286(4) 0.2281(2) 0.54740(15) 0.284(4) Uani 1 1 d DU
C2_24 C 1.0858(7) 0.2199(5) 0.5644(3) 0.378(9) Uani 1 1 d DU
C3_24 C 1.0825(8) 0.2394(4) 0.5890(3) 0.358(9) Uani 1 1 d DU
O4_24 O 1.0954(7) 0.2742(4) 0.5912(3) 0.458(9) Uani 1 1 d DU
C5_24 C 1.1160(10) 0.2845(6) 0.6169(4) 0.571(16) Uani 1 1 d DU
C6_24 C 1.1733(9) 0.2942(6) 0.6158(2) 0.68(2) Uani 1 1 d DU
O7_24 O 1.1788(8) 0.3226(5) 0.5971(4) 0.533(11) Uani 1 1 d DU
O1_25 O 0.8925(9) 0.5989(6) 0.6343(4) 0.587(12) Uani 1 1 d DU
C2_25 C 0.9270(9) 0.6094(7) 0.6570(6) 0.518(16) Uani 1 1 d DU
C3_25 C 0.9059(9) 0.6368(7) 0.6737(4) 0.529(15) Uani 1 1 d DU
O4_25 O 0.9389(10) 0.6677(5) 0.6759(4) 0.531(11) Uani 1 1 d DU
C5_25 C 0.9517(12) 0.6723(6) 0.7042(4) 0.630(16) Uani 1 1 d DU
C6_25 C 0.9467(8) 0.7092(7) 0.7122(5) 0.674(15) Uani 1 1 d DU
O7_25 O 0.8969(10) 0.7244(6) 0.7022(3) 0.619(13) Uani 1 1 d DU
C8_25 C 0.8778(9) 0.7450(9) 0.7239(4) 0.550(16) Uani 1 1 d DU
C9_25 C 0.8360(9) 0.7690(5) 0.7127(7) 0.545(18) Uani 1 1 d DU
O10_25 O 0.7845(8) 0.7533(3) 0.7141(3) 0.470(10) Uani 1 1 d DU
O1_26 O 0.0000 0.2069(9) 0.7500 0.585(16) Uani 1 2 d SDU
C2_26 C 0.0438(10) 0.1979(10) 0.7334(4) 0.609(17) Uani 1 1 d DU
C3_26 C 0.0939(8) 0.1876(9) 0.7484(6) 0.552(18) Uani 1 1 d DU
O4_26 O 0.1250(6) 0.1609(4) 0.7361(4) 0.466(9) Uani 1 1 d DU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0321 0.019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0196 0.0105 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.6175 8.4094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2236 0.2683 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2588 0.3474 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C2 N1 C3 116.9(7) .
C2 N1 Pt1 125.0(8) .
C3 N1 Pt1 117.6(7) .
C4 C3 N1 124.5(9) .
C3 C4 C5 118.3(10) .
C4 C5 C1 119.5(9) .
C4 C5 C6 121.0(12) .
C1 C5 C6 119.5(12) .
C2 C1 C5 121.0(9) .
N1 C2 C1 119.7(9) .
C7 C6 C11 118.5(9) .
C7 C6 C5 121.7(12) .
C11 C6 C5 119.8(12) .
C8 C7 C6 121.4(11) .
C7 C8 C9 122.1(11) .
C10 C9 C8 116.9(11) .
C10 C9 CA_20 123.3(10) .
C8 C9 CA_20 119.5(12) .
C9 C10 C11 122.3(11) .
C10 C11 C6 118.2(9) .
C13 C12 C17 122.0(12) .
C13 C12 P1 118.8(12) .
C17 C12 P1 118.6(11) .
C12 C13 C14 117.1(12) .
C13 C14 C15 118.3(13) .
C16 C15 C14 118.6(18) .
C15 C16 C17 123(2) .
C16 C17 C12 120.7(15) .
C19 C18 P1 111.1(7) .
C18 C19 C40 115.1(7) .
C26 C21 C22 117.8(9) .
C26 C21 C1_27 124.3(9) .
C22 C21 C1_27 117.4(11) .
O2_20 C22 C23 121.3(11) .
O2_20 C22 C21 119.8(12) .
C23 C22 C21 118.8(10) .
C24 C23 C22 120.1(9) .
C23 C24 O1_60 116.0(11) .
C23 C24 C25 121.5(9) .
O1_60 C24 C25 122.0(12) .
C26 C25 C24 116.3(9) .
C26 C25 C1_67 128.0(9) .
C24 C25 C1_67 115.3(11) .
C25 C26 C21 125.3(9) .
C39 C34 C35 114.2(9) .
C39 C34 P1 126.5(10) .
C35 C34 P1 119.1(9) .
C36 C35 C34 125.5(10) .
C35 C36 C37 117.6(11) .
C38 C37 C36 119.5(13) .
C37 C38 C39 120.3(13) .
C34 C39 C38 122.9(11) .
C19 C40 P2 112.5(6) .
C43 N3 C42 119.7(7) .
C43 N3 Pt2 125.6(8) .
C42 N3 Pt2 114.0(8) .
N3 C43 C44 118.8(8) .
C43 C44 C45 122.4(9) .
C41 C45 C44 116.3(9) .
C41 C45 C46 120.6(13) .
C44 C45 C46 122.7(12) .
C42 C41 C45 123.9(9) .
C41 C42 N3 118.3(8) .
C51 C46 C47 115.4(10) .
C51 C46 C45 124.7(12) .
C47 C46 C45 119.7(13) .
C46 C47 C48 120.7(11) .
C49 C48 C47 122.2(12) .
C48 C49 C50 116.0(11) .
C48 C49 CA_60 122.5(13) .
C50 C49 CA_60 121.2(13) .
C51 C50 C49 120.3(12) .
C46 C51 C50 124.4(12) .
C53 C52 C57 124.0(11) .
C53 C52 P4 115.6(11) .
C57 C52 P4 119.5(11) .
C52 C53 C54 119.0(13) .
C55 C54 C53 119.8(15) .
C54 C55 C56 118.5(14) .
C57 C56 C55 121.0(14) .
C56 C57 C52 116.9(12) .
C59 C58 P4 111.0(6) .
C58 C59 C80 110.6(7) .
C62 C61 C66 120.6(10) .
C62 C61 C1_67 117.4(10) .
C66 C61 C1_67 121.9(10) .
C63 C62 C61 118.9(11) .
C63 C62 O2_60 113.1(11) .
C61 C62 O2_60 127.1(11) .
C62 C63 C64 119.1(10) .
C65 C64 C63 122.1(10) .
C65 C64 O1_100 117.4(12) .
C63 C64 O1_100 120.5(12) .
C64 C65 C66 117.6(9) .
C64 C65 C1_107 120.8(11) .
C66 C65 C1_107 121.3(10) .
C65 C66 C61 121.5(9) .
C75 C74 C79 118.9(9) .
C75 C74 P4 124.7(10) .
C79 C74 P4 116.2(10) .
C76 C75 C74 126.5(9) .
C75 C76 C77 121.8(11) .
C76 C77 C78 111.9(11) .
C77 C78 C79 126.8(9) .
C74 C79 C78 114.0(10) .
C59 C80 P3 113.4(5) .
C102 C101 C106 116.9(12) .
C102 C101 C1_107 119.4(14) .
C106 C101 C1_107 123.7(12) .
C103 C102 C101 124.6(14) .
C103 C102 O2_100 117.0(15) .
C101 C102 O2_100 118.4(16) .
C102 C103 C104 113.2(15) .
C105 C104 O1_140 126.6(16) .
C105 C104 C103 122.8(14) .
O1_140 C104 C103 110.6(15) .
C106 C105 C104 122.5(13) .
C106 C105 C1_147 123.0(11) .
C104 C105 C1_147 114.4(14) .
C105 C106 C101 119.8(11) .
C130 C129 C128 118.6(16) .
C130 C129 CA_140 111.3(15) .
C128 C129 CA_140 129.6(13) .
C129 C130 C131 123.8(15) .
C130 C131 C126 116.5(13) .
C127 C126 C131 118.2(12) .
C127 C126 C205 124.1(14) 2_756
C131 C126 C205 117.0(14) 2_756
C126 C127 C128 122.8(14) .
C127 C128 C129 120.0(14) .
C142 C141 C146 117.9(10) .
C142 C141 C1_147 121.5(11) .
C146 C141 C1_147 120.5(10) .
C143 C142 C141 122.6(10) .
C143 C142 O2_140 117.9(11) .
C141 C142 O2_140 119.3(11) .
C142 C143 C144 117.4(8) .
C145 C144 C143 121.3(10) .
C145 C144 O1_20 125.7(10) .
C143 C144 O1_20 112.2(10) .
C144 C145 C146 119.2(9) .
C144 C145 C1_27 119.0(9) .
C146 C145 C1_27 121.8(9) .
C145 C146 C141 121.3(8) .
C203 N2 C202 114.7(9) .
C203 N2 Pt1 126.3(8) .
C202 N2 Pt1 118.9(8) .
N2 C203 C204 127.4(10) .
C205 C204 C203 118.0(11) .
C204 C205 C201 115.7(12) .
C204 C205 C126 120.8(13) 2_756
C201 C205 C126 123.3(13) 2_756
C202 C201 C205 123.7(12) .
N2 C202 C201 120.5(11) .
C213 C212 C217 119.8(13) .
C213 C212 P2 119.3(10) .
C217 C212 P2 120.0(11) .
C214 C213 C212 120.4(16) .
C213 C214 C215 125.8(15) .
C216 C215 C214 111.4(11) .
C215 C216 C217 115.9(12) .
C212 C217 C216 126.5(12) .
C235 C234 C239 119.7(8) .
C235 C234 P2 120.3(10) .
C239 C234 P2 119.8(9) .
C234 C235 C236 119.5(9) .
C237 C236 C235 118.1(9) .
C238 C237 C236 121.6(9) .
C237 C238 C239 122.5(8) .
C238 C239 C234 118.3(7) .
C242 N4 C243 114.7(10) .
C242 N4 Pt2 118.0(10) .
C243 N4 Pt2 127.3(8) .
N4 C243 C244 123.3(11) .
C245 C244 C243 119.8(11) .
C244 C245 C241 119.4(11) .
C244 C245 C924 121.9(15) 2_756
C241 C245 C924 118.2(13) 2_756
C245 C241 C242 115.4(11) .
N4 C242 C241 127.4(12) .
C253 C252 C257 118.6(8) .
C253 C252 P3 121.1(9) .
C257 C252 P3 120.3(9) .
C254 C253 C252 120.0(7) .
C255 C254 C253 121.8(9) .
C254 C255 C256 119.7(9) .
C257 C256 C255 119.1(8) .
C256 C257 C252 120.4(8) .
C275 C274 C279 122.1(12) .
C275 C274 P3 125.6(12) .
C279 C274 P3 112.2(13) .
C274 C275 C276 120.6(14) .
C275 C276 C277 117.8(16) .
C278 C277 C276 114.8(16) .
C277 C278 C279 131.8(17) .
C278 C279 C274 112.9(14) .
C402 N5 C403 116.7(10) .
C402 N5 Pt4 124.6(10) .
C403 N5 Pt4 118.5(10) .
N5 C403 C404 121.4(9) .
C405 C404 C403 117.9(10) .
C404 C405 C401 120.2(11) .
C404 C405 C406 119.8(13) .
C401 C405 C406 119.4(13) .
C402 C401 C405 119.6(13) .
C401 C402 N5 123.9(13) .
C407 C406 C405 125.9(12) .
C407 C406 C411 114.0(11) .
C405 C406 C411 120.0(13) .
C406 C407 C408 120.9(11) .
C409 C408 C407 124.9(12) .
C408 C409 C410 116.3(13) .
C408 C409 CA_420 124.7(12) .
C410 C409 CA_420 118.7(11) .
C409 C410 C411 126.4(12) .
C410 C411 C406 117.3(11) .
C413 C412 C417 124.3(13) .
C413 C412 P7 123.5(12) .
C417 C412 P7 112.1(13) .
C412 C413 C414 116.2(16) .
C415 C414 C413 122.4(18) .
C414 C415 C416 118.9(18) .
C417 C416 C415 122.0(18) .
C416 C417 C412 115.4(15) .
C419 C418 P7 111.5(6) .
C440 C419 C418 120.1(7) .
C426 C421 C422 118.1(10) .
C426 C421 C1_427 122.4(9) .
C422 C421 C1_427 119.4(11) .
C421 C422 C423 119.3(11) .
C421 C422 O2_420 122.2(11) .
C423 C422 O2_420 118.4(11) .
C424 C423 C422 119.2(9) .
C425 C424 C423 118.8(10) .
C425 C424 O1_460 129.0(10) .
C423 C424 O1_460 112.1(10) .
C424 C425 C426 124.7(11) .
C424 C425 C1_467 114.9(10) .
C426 C425 C1_467 120.4(10) .
C425 C426 C421 119.8(10) .
C439 C434 C435 116.4(9) .
C439 C434 P7 124.9(12) .
C435 C434 P7 118.3(10) .
C436 C435 C434 123.4(9) .
C437 C436 C435 120.7(10) .
C436 C437 C438 116.9(11) .
C439 C438 C437 119.7(12) .
C434 C439 C438 121.7(12) .
C419 C440 P8 113.1(6) .
C442 N6 C443 117.7(9) .
C442 N6 Pt4 129.0(9) .
C443 N6 Pt4 112.6(9) .
N6 C443 C444 121.6(8) .
C445 C444 C443 117.7(10) .
C444 C445 C441 119.8(9) .
C444 C445 C446 118.1(12) 2_556
C441 C445 C446 122.0(11) 2_556
C442 C441 C445 119.3(10) .
N6 C442 C441 123.7(9) .
C450 C449 C448 115.9(9) .
C450 C449 CA_460 127.9(12) .
C448 C449 CA_460 116.2(12) .
C451 C450 C449 123.8(11) .
C450 C451 C446 121.0(11) .
C451 C446 C447 118.1(10) .
C451 C446 C445 120.2(12) 2_556
C447 C446 C445 121.6(12) 2_556
C448 C447 C446 120.1(10) .
C447 C448 C449 120.9(10) .
C462 C461 C466 125.8(11) .
C462 C461 C1_467 116.3(9) .
C466 C461 C1_467 117.9(11) .
O2_460 C462 C461 129.9(10) .
O2_460 C462 C463 120.0(11) .
C461 C462 C463 110.1(13) .
C462 C463 C464 126.5(11) .
C465 C464 O2_500 118.8(11) .
C465 C464 C463 120.0(10) .
O2_500 C464 C463 121.2(12) .
C464 C465 C466 113.0(9) .
C464 C465 C1_507 120.3(10) .
C466 C465 C1_507 126.6(9) .
C465 C466 C461 124.4(9) .
C506 C501 C502 125.0(11) .
C506 C501 C1_507 118.7(11) .
C502 C501 C1_507 116.1(12) .
C501 C502 C503 117.0(10) .
C501 C502 O1_500 126.1(13) .
C503 C502 O1_500 116.6(12) .
C504 C503 C502 119.4(9) .
C503 C504 C505 123.3(10) .
C503 C504 O2_540 116.9(11) .
C505 C504 O2_540 119.7(10) .
C504 C505 C506 117.2(8) .
C504 C505 C1_547 122.2(11) .
C506 C505 C1_547 120.1(11) .
C501 C506 C505 117.9(10) .
C523 N7 C522 118.3(10) .
C523 N7 Pt3 120.7(10) .
C522 N7 Pt3 121.0(9) .
N7 C523 C524 122.5(11) .
C525 C524 C523 117.6(10) .
C524 C525 C521 122.8(11) .
C524 C525 C526 120.1(12) .
C521 C525 C526 117.1(12) .
C525 C521 C522 117.2(10) .
N7 C522 C521 121.4(10) .
C531 C526 C527 117.9(11) .
C531 C526 C525 125.3(12) .
C527 C526 C525 116.7(12) .
C528 C527 C526 116.5(10) .
C529 C528 C527 125.3(11) .
C528 C529 C530 113.9(10) .
C528 C529 CA_540 117.5(10) .
C530 C529 CA_540 128.5(10) .
C531 C530 C529 123.9(10) .
C526 C531 C530 122.4(11) .
C537 C532 C533 126.8(19) .
C537 C532 P5 115.1(16) .
C533 C532 P5 118.0(14) .
C532 C533 C534 119.5(16) .
C535 C534 C533 99.5(17) .
C536 C535 C534 154(3) .
C535 C536 C537 96(2) .
C532 C537 C536 123(2) .
C539 C538 P5 112.7(6) .
C560 C539 C538 115.1(7) .
C542 C541 C546 116.3(10) .
C542 C541 C1_547 121.9(11) .
C546 C541 C1_547 121.7(10) .
C543 C542 O1_540 116.1(12) .
C543 C542 C541 122.9(10) .
O1_540 C542 C541 120.9(12) .
C542 C543 C544 119.0(10) .
C545 C544 O1_420 119.4(12) .
C545 C544 C543 121.7(9) .
O1_420 C544 C543 118.6(13) .
C544 C545 C546 117.7(10) .
C544 C545 C1_427 120.4(11) .
C546 C545 C1_427 121.2(11) .
C545 C546 C541 122.4(9) .
C555 C554 C559 118.6(10) .
C555 C554 P5 120.7(9) .
C559 C554 P5 120.7(9) .
C554 C555 C556 121.6(11) .
C557 C556 C555 122.6(13) .
C556 C557 C558 114.9(12) .
C557 C558 C559 123.5(9) .
C554 C559 C558 118.2(8) .
C539 C560 P6 112.6(6) .
C617 C612 C613 123.3(11) .
C617 C612 P8 117.0(11) .
C613 C612 P8 119.8(12) .
C614 C613 C612 123.0(12) .
C615 C614 C613 113.2(14) .
C614 C615 C616 126.7(12) .
C617 C616 C615 113.6(11) .
C612 C617 C616 119.9(11) .
C635 C634 C639 115.1(9) .
C635 C634 P8 122.5(10) .
C639 C634 P8 122.4(11) .
C634 C635 C636 121.8(11) .
C637 C636 C635 115.8(14) .
C638 C637 C636 126.6(18) .
C637 C638 C639 114.4(14) .
C638 C639 C634 126.4(11) .
C723 N8 C722 116.3(8) .
C723 N8 Pt3 126.9(8) .
C722 N8 Pt3 116.6(7) .
N8 C723 C724 123.9(9) .
C725 C724 C723 118.1(9) .
C724 C725 C721 119.8(9) .
C724 C725 C823 123.2(11) 2_556
C721 C725 C823 116.7(12) 2_556
C722 C721 C725 116.5(8) .
N8 C722 C721 125.3(9) .
C737 C732 C733 122.0(10) .
C737 C732 P6 118.2(11) .
C733 C732 P6 119.7(11) .
C734 C733 C732 118.4(11) .
C733 C734 C735 124.7(12) .
C734 C735 C736 115.7(12) .
C735 C736 C737 122.8(12) .
C732 C737 C736 115.7(11) .
C759 C754 C755 118.4(9) .
C759 C754 P6 123.4(11) .
C755 C754 P6 118.1(11) .
C756 C755 C754 117.1(9) .
C755 C756 C757 123.0(11) .
C758 C757 C756 119.2(13) .
C757 C758 C759 120.7(15) .
C758 C759 C754 121.4(12) .
C825 C826 C821 116.8(10) .
C825 C826 CA_500 121.9(12) .
C821 C826 CA_500 120.9(11) .
C826 C821 C822 114.9(10) .
C823 C822 C821 125.0(11) .
C822 C823 C824 118.8(11) .
C822 C823 C725 117.6(14) 2_556
C824 C823 C725 123.4(12) 2_556
C825 C824 C823 116.7(12) .
C824 C825 C826 127.8(11) .
C922 C921 C926 117.6(14) .
C922 C921 CA_100 122.5(15) .
C926 C921 CA_100 115.2(15) .
C921 C922 C923 120.4(15) .
C924 C923 C922 119.5(14) .
C925 C924 C923 115.0(16) .
C925 C924 C245 123.4(14) 2_756
C923 C924 C245 121.6(14) 2_756
C924 C925 C926 126.0(14) .
C925 C926 C921 118.4(14) .
C34 P1 C12 104.6(5) .
C34 P1 C18 103.2(5) .
C12 P1 C18 104.6(6) .
C34 P1 Pt1 116.3(4) .
C12 P1 Pt1 111.5(2) .
C18 P1 Pt1 115.5(3) .
C212 P2 C234 102.7(4) .
C212 P2 C40 102.9(5) .
C234 P2 C40 107.7(5) .
C212 P2 Pt1 112.4(2) .
C234 P2 Pt1 116.2(4) .
C40 P2 Pt1 113.6(3) .
C252 P3 C80 107.3(4) .
C252 P3 C274 101.0(6) .
C80 P3 C274 105.0(5) .
C252 P3 Pt2 115.5(4) .
C80 P3 Pt2 113.6(3) .
C274 P3 Pt2 113.2(2) .
C74 P4 C58 108.5(4) .
C74 P4 C52 104.2(5) .
C58 P4 C52 103.3(5) .
C74 P4 Pt2 113.9(4) .
C58 P4 Pt2 113.2(3) .
C52 P4 Pt2 112.7(2) .
C554 P5 C538 105.5(5) .
C554 P5 C532 106.6(7) .
C538 P5 C532 104.8(6) .
C554 P5 Pt3 113.0(4) .
C538 P5 Pt3 114.1(3) .
C532 P5 Pt3 112.1(4) .
C754 P6 C560 104.5(5) .
C754 P6 C732 104.2(5) .
C560 P6 C732 102.0(5) .
C754 P6 Pt3 114.6(5) .
C560 P6 Pt3 115.7(3) .
C732 P6 Pt3 114.3(3) .
C434 P7 C418 104.0(6) .
C434 P7 C412 109.2(6) .
C418 P7 C412 99.1(6) .
C434 P7 Pt4 115.9(4) .
C418 P7 Pt4 114.8(3) .
C412 P7 Pt4 112.3(3) .
C634 P8 C440 105.0(5) .
C634 P8 C612 107.3(5) .
C440 P8 C612 102.4(5) .
C634 P8 Pt4 110.8(4) .
C440 P8 Pt4 116.9(3) .
C612 P8 Pt4 113.5(2) .
N1 Pt1 N2 82.2(3) .
N1 Pt1 P2 172.9(2) .
N2 Pt1 P2 92.61(18) .
N1 Pt1 P1 93.2(2) .
N2 Pt1 P1 174.7(2) .
P2 Pt1 P1 91.72(9) .
N4 Pt2 N3 84.0(2) .
N4 Pt2 P3 91.08(19) .
N3 Pt2 P3 174.0(2) .
N4 Pt2 P4 176.2(2) .
N3 Pt2 P4 92.31(17) .
P3 Pt2 P4 92.52(8) .
N8 Pt3 N7 84.4(2) .
N8 Pt3 P5 175.2(2) .
N7 Pt3 P5 91.49(19) .
N8 Pt3 P6 92.86(18) .
N7 Pt3 P6 174.9(3) .
P5 Pt3 P6 91.06(9) .
N6 Pt4 N5 83.0(2) .
N6 Pt4 P8 93.52(18) .
N5 Pt4 P8 173.8(3) .
N6 Pt4 P7 176.39(18) .
N5 Pt4 P7 93.45(17) .
P8 Pt4 P7 90.09(9) .
CA_20 O1_20 C144 111.4(7) .
O1_20 CA_20 O2_20 111.5(6) .
O1_20 CA_20 C9 105.1(8) .
O2_20 CA_20 C9 106.0(8) .
C22 O2_20 CA_20 115.1(7) .
C24 O1_60 CA_60 117.8(7) .
O2_60 CA_60 O1_60 109.9(7) .
O2_60 CA_60 C49 108.4(8) .
O1_60 CA_60 C49 108.1(10) .
C62 O2_60 CA_60 113.5(7) .
CA_100 O1_100 C64 122.4(7) .
O1_100 CA_100 O2_100 111.2(6) .
O1_100 CA_100 C921 113.8(10) .
O2_100 CA_100 C921 111.5(10) .
C102 O2_100 CA_100 122.9(7) .
C104 O1_140 CA_140 118.5(7) .
O1_140 CA_140 O2_140 111.4(6) .
O1_140 CA_140 C129 111.3(10) .
O2_140 CA_140 C129 102.9(10) .
C142 O2_140 CA_140 115.2(8) .
C544 O1_420 CA_420 118.1(6) .
O1_420 CA_420 O2_420 112.9(5) .
O1_420 CA_420 C409 109.3(8) .
O2_420 CA_420 C409 106.0(9) .
CA_420 O2_420 C422 115.6(7) .
CA_460 O1_460 C424 113.0(6) .
O1_460 CA_460 O2_460 112.1(6) .
O1_460 CA_460 C449 104.7(8) .
O2_460 CA_460 C449 107.8(8) .
C462 O2_460 CA_460 115.0(8) .
CA_500 O1_500 C502 112.7(7) .
O1_500 CA_500 O2_500 110.5(6) .
O1_500 CA_500 C826 107.0(8) .
O2_500 CA_500 C826 106.3(8) .
CA_500 O2_500 C464 116.5(7) .
C542 O1_540 CA_540 117.0(7) .
O1_540 CA_540 O2_540 113.4(5) .
O1_540 CA_540 C529 109.2(8) .
O2_540 CA_540 C529 104.9(8) .
CA_540 O2_540 C504 114.4(6) .
C421 C1_427 C2_427 112.3(8) .
C421 C1_427 C545 111.3(6) .
C2_427 C1_427 C545 114.6(7) .
C3_427 C2_427 C1_427 111.4(5) .
C2_427 C3_427 C4_427 111.9(6) .
C3_427 C4_427 C5_427 108.4(6) .
C6_427 C5_427 C4_427 112.7(8) .
C7_427 C6_427 C5_427 117.1(9) .
C2_467 C1_467 C461 117.7(7) .
C2_467 C1_467 C425 109.7(7) .
C461 C1_467 C425 106.5(6) .
C3_467 C2_467 C1_467 109.4(7) .
C2_467 C3_467 C4_467 107.0(9) .
C3_467 C4_467 C5_467 109.1(8) .
C4_467 C5_467 C6_467 114.7(12) .
C5_467 C6_467 C7_467 112.5(12) .
C541 C1_547 C2_547 115.3(7) .
C541 C1_547 C505 110.1(6) .
C2_547 C1_547 C505 115.9(8) .
C1_547 C2_547 C3_547 112.8(6) .
C4_547 C3_547 C2_547 112.6(5) .
C5_547 C4_547 C3_547 114.4(6) .
C4_547 C5_547 C6_547 111.9(6) .
C5_547 C6_547 C7_547 108.6(6) .
C465 C1_507 C2_507 109.7(8) .
C465 C1_507 C501 110.7(7) .
C2_507 C1_507 C501 117.8(9) .
C1_507 C2_507 C3_507 103.7(7) .
C4_507 C3_507 C2_507 119.8(8) .
C3_507 C4_507 C5_507 110.5(7) .
C6_507 C5_507 C4_507 113.7(9) .
C5_507 C6_507 C7_507 107.6(9) .
C2_27 C1_27 C145 115.2(7) .
C2_27 C1_27 C21 113.2(7) .
C145 C1_27 C21 106.6(6) .
C1_27 C2_27 C3_27 109.2(6) .
C4_27 C3_27 C2_27 115.5(7) .
C3_27 C4_27 C5_27 111.0(8) .
C6_27 C5_27 C4_27 116.8(9) .
C5_27 C6_27 C7_27 110.2(9) .
C101 C1_107 C2_107 111.9(9) .
C101 C1_107 C65 110.0(6) .
C2_107 C1_107 C65 112.1(8) .
C3_107 C2_107 C1_107 112.9(7) .
C2_107 C3_107 C4_107 110.3(8) .
C5_107 C4_107 C3_107 111.1(9) .
C4_107 C5_107 C6_107 113.7(11) .
C5_107 C6_107 C7_107 108.6(12) .
C61 C1_67 C25 109.6(7) .
C61 C1_67 C2_67 113.9(8) .
C25 C1_67 C2_67 112.6(8) .
C3_67 C2_67 C1_67 111.5(6) .
C2_67 C3_67 C4_67 114.3(6) .
C5_67 C4_67 C3_67 112.8(8) .
C4_67 C5_67 C6_67 112.8(9) .
C5_67 C6_67 C7_67 104.5(9) .
C105 C1_147 C2_147 109.6(9) .
C105 C1_147 C141 108.7(7) .
C2_147 C1_147 C141 113.8(8) .
C3_147 C2_147 C1_147 112.4(7) .
C2_147 C3_147 C4_147 107.7(7) .
C5_147 C4_147 C3_147 108.6(8) .
C4_147 C5_147 C6_147 109.8(8) .
C7_147 C6_147 C5_147 110.9(10) .
O3_1 S_1 O1_1 119.8(4) .
O3_1 S_1 O2_1 110.7(4) .
O1_1 S_1 O2_1 114.6(5) .
O3_1 S_1 C_1 105.4(5) .
O1_1 S_1 C_1 104.9(4) .
O2_1 S_1 C_1 98.5(5) .
F3_1 C_1 F1_1 103.2(8) .
F3_1 C_1 F2_1 112.3(8) .
F1_1 C_1 F2_1 112.7(8) .
F3_1 C_1 S_1 112.0(7) .
F1_1 C_1 S_1 109.4(7) .
F2_1 C_1 S_1 107.2(6) .
O3_2 S_2 O2_2 117.8(4) .
O3_2 S_2 O1_2 114.9(4) .
O2_2 S_2 O1_2 111.3(4) .
O3_2 S_2 C_2 104.6(5) .
O2_2 S_2 C_2 102.0(4) .
O1_2 S_2 C_2 104.1(4) .
F2_2 C_2 F3_2 106.6(7) .
F2_2 C_2 F1_2 107.2(7) .
F3_2 C_2 F1_2 105.6(7) .
F2_2 C_2 S_2 112.9(6) .
F3_2 C_2 S_2 111.4(6) .
F1_2 C_2 S_2 112.7(6) .
O1_3 S_3 O3_3 116.4(7) .
O1_3 S_3 O2_3 107.5(7) .
O3_3 S_3 O2_3 113.0(5) .
O1_3 S_3 C_3 110.5(6) .
O3_3 S_3 C_3 101.5(6) .
O2_3 S_3 C_3 107.5(5) .
F3_3 C_3 F1_3 104.7(8) .
F3_3 C_3 F2_3 113.1(9) .
F1_3 C_3 F2_3 107.1(8) .
F3_3 C_3 S_3 108.4(7) .
F1_3 C_3 S_3 116.1(7) .
F2_3 C_3 S_3 107.7(7) .
O2_4 S_4 O3_4 117.0(7) .
O2_4 S_4 O1_4 108.7(7) .
O3_4 S_4 O1_4 110.9(5) .
O2_4 S_4 C_4 110.6(7) .
O3_4 S_4 C_4 102.7(5) .
O1_4 S_4 C_4 106.3(5) .
F1_4 C_4 F3_4 110.0(8) .
F1_4 C_4 F2_4 105.0(8) .
F3_4 C_4 F2_4 106.7(8) .
F1_4 C_4 S_4 110.7(6) .
F3_4 C_4 S_4 112.8(7) .
F2_4 C_4 S_4 111.2(7) .
O1_5 S_5 O3_5 117.3(8) .
O1_5 S_5 O2_5 104.7(8) .
O3_5 S_5 O2_5 116.5(10) .
O1_5 S_5 C_5 116.2(7) .
O3_5 S_5 C_5 102.4(8) .
O2_5 S_5 C_5 98.6(8) .
F2_5 C_5 F3_5 113.5(13) .
F2_5 C_5 F1_5 111.1(13) .
F3_5 C_5 F1_5 108.9(12) .
F2_5 C_5 S_5 107.3(11) .
F3_5 C_5 S_5 107.4(11) .
F1_5 C_5 S_5 108.5(9) .
O1_6 S_6 O2_6 109.3(9) .
O1_6 S_6 O3_6 113.6(8) .
O2_6 S_6 O3_6 108.3(10) .
O1_6 S_6 C_6 112.5(7) .
O2_6 S_6 C_6 103.2(9) .
O3_6 S_6 C_6 109.3(8) .
F2_6 C_6 F1_6 114.8(13) .
F2_6 C_6 F3_6 111.7(13) .
F1_6 C_6 F3_6 107.1(11) .
F2_6 C_6 S_6 106.8(11) .
F1_6 C_6 S_6 111.6(10) .
F3_6 C_6 S_6 104.3(10) .
O1_7 S_7 O3_7 115.6(9) .
O1_7 S_7 O2_7 108.5(8) .
O3_7 S_7 O2_7 102.5(10) .
O1_7 S_7 C_7 116.8(8) .
O3_7 S_7 C_7 107.8(8) .
O2_7 S_7 C_7 104.1(8) .
F1_7 C_7 F3_7 115.9(13) .
F1_7 C_7 F2_7 111.7(12) .
F3_7 C_7 F2_7 111.1(12) .
F1_7 C_7 S_7 108.4(11) .
F3_7 C_7 S_7 101.5(10) .
F2_7 C_7 S_7 107.4(11) .
O2_8 S_8 O1_8 120.7(9) .
O2_8 S_8 O3_8 104.7(9) .
O1_8 S_8 O3_8 109.9(8) .
O2_8 S_8 C_8 109.0(8) .
O1_8 S_8 C_8 108.4(7) .
O3_8 S_8 C_8 102.7(8) .
F2_8 C_8 F1_8 111.5(12) .
F2_8 C_8 F3_8 113.0(12) .
F1_8 C_8 F3_8 118.2(12) .
F2_8 C_8 S_8 102.6(9) .
F1_8 C_8 S_8 105.1(10) .
F3_8 C_8 S_8 104.5(10) .
O3_14 C2_14 C1_14 109.2(11) .
O3_15 C2_15 C1_15 108.0(11) .
O3_16 C2_16 C1_16 109.1(13) .
O3_17 C2_17 C1_17 112.0(14) .
O3_29 C2_29 C1_29 111.3(11) .
O1_19 C2_19 C3_19 109.7(13) .
O4_19 C3_19 C2_19 106.4(13) .
O1_21 C2_21 C3_21 110.5(12) .
O4_21 C3_21 C2_21 108.0(11) .
O3_22 C2_22 C1_22 107.0(13) .
O1_23 C2_23 C3_23 117.1(14) .
O4_23 C3_23 C2_23 108.7(11) .
C3_23 O4_23 C5_23 115.0(10) .
O4_23 C5_23 C6_23 110.0(12) .
O7_23 C6_23 C5_23 112.7(12) .
C6_23 O7_23 C8_23 111.9(9) .
O7_23 C8_23 C9_23 105.9(9) .
O10_23 C9_23 C8_23 109.1(10) .
C11_23 O10_23 C9_23 110.4(9) .
O10_23 C11_23 C12_23 99.8(11) .
O13_23 C12_23 C11_23 106.9(10) .
C12_23 O13_23 C14_23 112.0(10) .
O13_23 C14_23 C15_23 116.6(12) .
O16_23 C15_23 C14_23 116.3(13) .
O1_24 C2_24 C3_24 117.8(10) .
O4_24 C3_24 C2_24 123.3(13) .
C3_24 O4_24 C5_24 114.7(13) .
O4_24 C5_24 C6_24 109.9(12) .
O7_24 C6_24 C5_24 109.8(13) .
O1_25 C2_25 C3_25 115.4(14) .
O4_25 C3_25 C2_25 114.3(14) .
C5_25 O4_25 C3_25 105.6(12) .
O4_25 C5_25 C6_25 111.2(12) .
O7_25 C6_25 C5_25 112.5(13) .
C6_25 O7_25 C8_25 106.4(11) .
O7_25 C8_25 C9_25 108.6(13) .
O10_25 C9_25 C8_25 109.9(13) .
C2_26 O1_26 C2_26 152(5) 2_556
O1_26 C2_26 C3_26 114.8(14) .
O4_26 C3_26 C2_26 116.0(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C2 1.369(10) .
N1 C3 1.421(10) .
N1 Pt1 2.017(7) .
C3 C4 1.310(10) .
C4 C5 1.394(12) .
C5 C1 1.387(11) .
C5 C6 1.580(14) .
C1 C2 1.383(10) .
C6 C7 1.385(13) .
C6 C11 1.424(11) .
C7 C8 1.364(12) .
C8 C9 1.412(12) .
C9 C10 1.368(12) .
C9 CA_20 1.540(13) .
C10 C11 1.428(11) .
C12 C13 1.292(12) .
C12 C17 1.416(13) .
C12 P1 1.820(11) .
C13 C14 1.440(17) .
C14 C15 1.458(16) .
C15 C16 1.290(17) .
C16 C17 1.303(16) .
C18 C19 1.518(11) .
C18 P1 1.886(8) .
C19 C40 1.535(10) .
C21 C26 1.373(10) .
C21 C22 1.416(11) .
C21 C1_27 1.595(11) .
C22 O2_20 1.373(10) .
C22 C23 1.394(11) .
C23 C24 1.379(10) .
C24 O1_60 1.381(9) .
C24 C25 1.410(11) .
C25 C26 1.344(9) .
C25 C1_67 1.496(11) .
C34 C39 1.361(12) .
C34 C35 1.418(12) .
C34 P1 1.766(10) .
C35 C36 1.353(11) .
C36 C37 1.403(14) .
C37 C38 1.367(15) .
C38 C39 1.399(14) .
C40 P2 1.887(7) .
N3 C43 1.364(9) .
N3 C42 1.434(10) .
N3 Pt2 2.098(6) .
C43 C44 1.384(11) .
C44 C45 1.411(11) .
C45 C41 1.358(11) .
C45 C46 1.483(13) .
C41 C42 1.354(11) .
C46 C51 1.338(12) .
C46 C47 1.410(13) .
C47 C48 1.414(14) .
C48 C49 1.309(13) .
C49 C50 1.443(14) .
C49 CA_60 1.444(13) .
C50 C51 1.351(13) .
C52 C53 1.307(12) .
C52 C57 1.380(12) .
C52 P4 1.875(11) .
C53 C54 1.366(16) .
C54 C55 1.366(15) .
C55 C56 1.404(16) .
C56 C57 1.332(15) .
C58 C59 1.514(11) .
C58 P4 1.868(7) .
C59 C80 1.534(10) .
C61 C62 1.364(12) .
C61 C66 1.371(10) .
C61 C1_67 1.495(11) .
C62 C63 1.364(11) .
C62 O2_60 1.401(11) .
C63 C64 1.399(11) .
C64 C65 1.350(11) .
C64 O1_100 1.457(10) .
C65 C66 1.363(11) .
C65 C1_107 1.581(12) .
C74 C75 1.346(10) .
C74 C79 1.366(13) .
C74 P4 1.799(9) .
C75 C76 1.305(9) .
C76 C77 1.381(13) .
C77 C78 1.415(14) .
C78 C79 1.428(13) .
C80 P3 1.851(8) .
C101 C102 1.387(13) .
C101 C106 1.424(12) .
C101 C1_107 1.497(11) .
C102 C103 1.388(15) .
C102 O2_100 1.410(11) .
C103 C104 1.429(14) .
C104 C105 1.338(13) .
C104 O1_140 1.406(12) .
C105 C106 1.317(11) .
C105 C1_147 1.526(13) .
C129 C130 1.277(15) .
C129 C128 1.408(15) .
C129 CA_140 1.487(16) .
C130 C131 1.407(15) .
C131 C126 1.459(15) .
C126 C127 1.302(14) .
C126 C205 1.530(15) 2_756
C127 C128 1.369(14) .
C141 C142 1.353(11) .
C141 C146 1.384(11) .
C141 C1_147 1.566(12) .
C142 C143 1.352(11) .
C142 O2_140 1.425(11) .
C143 C144 1.420(11) .
C144 C145 1.320(11) .
C144 O1_20 1.436(10) .
C145 C146 1.376(9) .
C145 C1_27 1.551(11) .
N2 C203 1.339(12) .
N2 C202 1.376(10) .
N2 Pt1 2.041(7) .
C203 C204 1.396(12) .
C204 C205 1.377(12) .
C205 C201 1.398(14) .
C205 C126 1.530(15) 2_756
C201 C202 1.386(12) .
C212 C213 1.276(13) .
C212 C217 1.300(13) .
C212 P2 1.742(12) .
C213 C214 1.270(15) .
C214 C215 1.502(15) .
C215 C216 1.400(12) .
C216 C217 1.404(13) .
C234 C235 1.394(10) .
C234 C239 1.408(10) .
C234 P2 1.864(8) .
C235 C236 1.417(10) .
C236 C237 1.364(10) .
C237 C238 1.351(9) .
C238 C239 1.353(10) .
N4 C242 1.294(12) .
N4 C243 1.334(11) .
N4 Pt2 2.031(8) .
C243 C244 1.379(12) .
C244 C245 1.343(11) .
C245 C241 1.373(13) .
C245 C924 1.479(17) 2_756
C241 C242 1.396(13) .
C252 C253 1.377(10) .
C252 C257 1.405(10) .
C252 P3 1.838(8) .
C253 C254 1.356(10) .
C254 C255 1.321(10) .
C255 C256 1.420(11) .
C256 C257 1.341(10) .
C274 C275 1.367(14) .
C274 C279 1.412(13) .
C274 P3 1.860(11) .
C275 C276 1.415(15) .
C276 C277 1.474(18) .
C277 C278 1.288(18) .
C278 C279 1.373(16) .
N5 C402 1.351(11) .
N5 C403 1.394(11) .
N5 Pt4 2.142(7) .
C403 C404 1.398(12) .
C404 C405 1.338(11) .
C405 C401 1.412(14) .
C405 C406 1.475(13) .
C401 C402 1.296(13) .
C406 C407 1.345(12) .
C406 C411 1.497(13) .
C407 C408 1.444(13) .
C408 C409 1.266(12) .
C409 C410 1.318(13) .
C409 CA_420 1.451(13) .
C410 C411 1.382(13) .
C412 C413 1.320(14) .
C412 C417 1.457(16) .
C412 P7 1.860(12) .
C413 C414 1.38(2) .
C414 C415 1.356(18) .
C415 C416 1.391(17) .
C416 C417 1.329(16) .
C418 C419 1.558(11) .
C418 P7 1.827(9) .
C419 C440 1.485(9) .
C421 C426 1.350(12) .
C421 C422 1.404(12) .
C421 C1_427 1.527(12) .
C422 C423 1.413(12) .
C422 O2_420 1.444(10) .
C423 C424 1.362(10) .
C424 C425 1.308(11) .
C424 O1_460 1.443(11) .
C425 C426 1.345(11) .
C425 C1_467 1.570(12) .
C434 C439 1.369(13) .
C434 C435 1.447(12) .
C434 P7 1.765(10) .
C435 C436 1.381(11) .
C436 C437 1.378(15) .
C437 C438 1.490(16) .
C438 C439 1.413(14) .
C440 P8 1.868(8) .
N6 C442 1.275(9) .
N6 C443 1.366(10) .
N6 Pt4 2.123(7) .
C443 C444 1.419(12) .
C444 C445 1.329(11) .
C445 C441 1.374(11) .
C445 C446 1.499(13) 2_556
C441 C442 1.367(10) .
C449 C450 1.397(12) .
C449 C448 1.395(13) .
C449 CA_460 1.535(12) .
C450 C451 1.326(12) .
C451 C446 1.360(11) .
C446 C447 1.417(11) .
C446 C445 1.499(13) 2_556
C447 C448 1.373(11) .
C461 C462 1.371(12) .
C461 C466 1.405(10) .
C461 C1_467 1.552(11) .
C462 O2_460 1.252(14) .
C462 C463 1.403(14) .
C463 C464 1.465(12) .
C464 C465 1.398(11) .
C464 O2_500 1.443(10) .
C465 C466 1.406(11) .
C465 C1_507 1.541(11) .
C501 C506 1.319(11) .
C501 C502 1.331(11) .
C501 C1_507 1.577(12) .
C502 C503 1.373(11) .
C502 O1_500 1.451(10) .
C503 C504 1.318(11) .
C504 C505 1.350(10) .
C504 O2_540 1.482(9) .
C505 C506 1.390(10) .
C505 C1_547 1.524(11) .
N7 C523 1.264(10) .
N7 C522 1.314(11) .
N7 Pt3 2.110(7) .
C523 C524 1.465(14) .
C524 C525 1.291(11) .
C525 C521 1.297(11) .
C525 C526 1.518(14) .
C521 C522 1.466(13) .
C526 C531 1.293(12) .
C526 C527 1.450(12) .
C527 C528 1.443(12) .
C528 C529 1.314(11) .
C529 C530 1.398(11) .
C529 CA_540 1.472(12) .
C530 C531 1.385(12) .
C532 C537 1.289(18) .
C532 C533 1.392(18) .
C532 P5 1.903(16) .
C533 C534 1.481(18) .
C534 C535 1.37(2) .
C535 C536 1.35(3) .
C536 C537 1.57(2) .
C538 C539 1.520(11) .
C538 P5 1.888(8) .
C539 C560 1.502(9) .
C541 C542 1.376(11) .
C541 C546 1.419(10) .
C541 C1_547 1.485(10) .
C542 C543 1.338(10) .
C542 O1_540 1.359(9) .
C543 C544 1.414(11) .
C544 C545 1.347(11) .
C544 O1_420 1.398(8) .
C545 C546 1.383(10) .
C545 C1_427 1.545(10) .
C554 C555 1.319(11) .
C554 C559 1.409(11) .
C554 P5 1.794(11) .
C555 C556 1.465(14) .
C556 C557 1.328(14) .
C557 C558 1.410(13) .
C558 C559 1.432(12) .
C560 P6 1.851(9) .
C612 C617 1.301(11) .
C612 C613 1.405(12) .
C612 P8 1.923(9) .
C613 C614 1.366(13) .
C614 C615 1.320(13) .
C615 C616 1.511(14) .
C616 C617 1.388(13) .
C634 C635 1.369(11) .
C634 C639 1.407(11) .
C634 P8 1.836(10) .
C635 C636 1.438(13) .
C636 C637 1.362(16) .
C637 C638 1.345(16) .
C638 C639 1.360(13) .
N8 C723 1.352(10) .
N8 C722 1.357(10) .
N8 Pt3 2.043(7) .
C723 C724 1.430(11) .
C724 C725 1.390(11) .
C725 C721 1.429(11) .
C725 C823 1.534(14) 2_556
C721 C722 1.414(11) .
C732 C737 1.365(12) .
C732 C733 1.375(12) .
C732 P6 1.865(10) .
C733 C734 1.338(11) .
C734 C735 1.349(12) .
C735 C736 1.370(13) .
C736 C737 1.424(13) .
C754 C759 1.399(12) .
C754 C755 1.461(12) .
C754 P6 1.805(10) .
C755 C756 1.373(11) .
C756 C757 1.403(14) .
C757 C758 1.365(14) .
C758 C759 1.377(13) .
C826 C825 1.357(12) .
C826 C821 1.393(12) .
C826 CA_500 1.482(11) .
C821 C822 1.462(11) .
C822 C823 1.303(12) .
C823 C824 1.394(13) .
C823 C725 1.534(14) 2_556
C824 C825 1.340(12) .
C921 C922 1.326(15) .
C921 C926 1.376(16) .
C921 CA_100 1.512(15) .
C922 C923 1.482(16) .
C923 C924 1.370(16) .
C924 C925 1.353(14) .
C924 C245 1.479(17) 2_756
C925 C926 1.368(15) .
P1 Pt1 2.260(3) .
P2 Pt1 2.241(2) .
P3 Pt2 2.2355(19) .
P4 Pt2 2.248(2) .
P5 Pt3 2.239(2) .
P6 Pt3 2.244(2) .
P7 Pt4 2.248(2) .
P8 Pt4 2.228(2) .
O1_20 CA_20 1.408(6) .
CA_20 O2_20 1.421(6) .
O1_60 CA_60 1.426(6) .
CA_60 O2_60 1.412(6) .
O1_100 CA_100 1.418(6) .
CA_100 O2_100 1.436(6) .
O1_140 CA_140 1.419(6) .
CA_140 O2_140 1.437(6) .
O1_420 CA_420 1.411(6) .
CA_420 O2_420 1.426(6) .
O1_460 CA_460 1.413(6) .
CA_460 O2_460 1.417(6) .
O1_500 CA_500 1.417(6) .
CA_500 O2_500 1.429(6) .
O1_540 CA_540 1.421(6) .
CA_540 O2_540 1.429(6) .
C1_427 C2_427 1.533(6) .
C2_427 C3_427 1.522(6) .
C3_427 C4_427 1.551(7) .
C4_427 C5_427 1.566(7) .
C5_427 C6_427 1.550(8) .
C6_427 C7_427 1.535(8) .
C1_467 C2_467 1.530(7) .
C2_467 C3_467 1.511(8) .
C3_467 C4_467 1.535(8) .
C4_467 C5_467 1.545(8) .
C5_467 C6_467 1.549(9) .
C6_467 C7_467 1.549(9) .
C1_547 C2_547 1.516(6) .
C2_547 C3_547 1.546(6) .
C3_547 C4_547 1.538(6) .
C4_547 C5_547 1.525(6) .
C5_547 C6_547 1.527(6) .
C6_547 C7_547 1.548(7) .
C1_507 C2_507 1.552(7) .
C2_507 C3_507 1.570(7) .
C3_507 C4_507 1.469(7) .
C4_507 C5_507 1.556(8) .
C5_507 C6_507 1.545(8) .
C6_507 C7_507 1.555(8) .
C1_27 C2_27 1.517(6) .
C2_27 C3_27 1.549(7) .
C3_27 C4_27 1.512(7) .
C4_27 C5_27 1.542(7) .
C5_27 C6_27 1.503(8) .
C6_27 C7_27 1.543(8) .
C1_107 C2_107 1.538(7) .
C2_107 C3_107 1.520(7) .
C3_107 C4_107 1.541(7) .
C4_107 C5_107 1.515(8) .
C5_107 C6_107 1.542(8) .
C6_107 C7_107 1.573(9) .
C1_67 C2_67 1.556(7) .
C2_67 C3_67 1.517(6) .
C3_67 C4_67 1.527(7) .
C4_67 C5_67 1.504(7) .
C5_67 C6_67 1.530(8) .
C6_67 C7_67 1.561(8) .
C1_147 C2_147 1.535(7) .
C2_147 C3_147 1.483(7) .
C3_147 C4_147 1.591(7) .
C4_147 C5_147 1.540(8) .
C5_147 C6_147 1.577(8) .
C6_147 C7_147 1.553(6) .
S_1 O3_1 1.413(5) .
S_1 O1_1 1.414(5) .
S_1 O2_1 1.519(5) .
S_1 C_1 1.762(7) .
C_1 F3_1 1.329(7) .
C_1 F1_1 1.336(7) .
C_1 F2_1 1.339(7) .
S_2 O3_2 1.437(5) .
S_2 O2_2 1.443(5) .
S_2 O1_2 1.452(5) .
S_2 C_2 1.772(7) .
C_2 F2_2 1.324(7) .
C_2 F3_2 1.332(7) .
C_2 F1_2 1.337(7) .
S_3 O1_3 1.415(6) .
S_3 O3_3 1.492(6) .
S_3 O2_3 1.514(6) .
S_3 C_3 1.708(7) .
C_3 F3_3 1.313(7) .
C_3 F1_3 1.325(7) .
C_3 F2_3 1.344(7) .
S_4 O2_4 1.392(6) .
S_4 O3_4 1.476(5) .
S_4 O1_4 1.497(5) .
S_4 C_4 1.745(7) .
C_4 F1_4 1.322(7) .
C_4 F3_4 1.328(8) .
C_4 F2_4 1.346(7) .
S_5 O1_5 1.353(6) .
S_5 O3_5 1.446(7) .
S_5 O2_5 1.500(8) .
S_5 C_5 1.740(8) .
C_5 F2_5 1.311(8) .
C_5 F3_5 1.318(8) .
C_5 F1_5 1.334(8) .
S_6 O1_6 1.361(6) .
S_6 O2_6 1.464(8) .
S_6 O3_6 1.470(8) .
S_6 C_6 1.724(8) .
C_6 F2_6 1.317(8) .
C_6 F1_6 1.324(8) .
C_6 F3_6 1.332(8) .
S_7 O1_7 1.385(7) .
S_7 O3_7 1.437(8) .
S_7 O2_7 1.501(8) .
S_7 C_7 1.710(8) .
C_7 F1_7 1.318(8) .
C_7 F3_7 1.319(8) .
C_7 F2_7 1.331(8) .
S_8 O2_8 1.425(7) .
S_8 O1_8 1.427(7) .
S_8 O3_8 1.509(8) .
S_8 C_8 1.723(8) .
C_8 F2_8 1.312(8) .
C_8 F1_8 1.321(8) .
C_8 F3_8 1.322(8) .
C1_14 C2_14 1.474(9) .
C2_14 O3_14 1.447(8) .
C1_15 C2_15 1.508(9) .
C2_15 O3_15 1.460(9) .
C1_16 C2_16 1.497(9) .
C2_16 O3_16 1.455(9) .
C1_17 C2_17 1.493(9) .
C2_17 O3_17 1.433(9) .
C1_29 C2_29 1.510(9) .
C2_29 O3_29 1.486(8) .
O1_19 C2_19 1.459(9) .
C2_19 C3_19 1.508(9) .
C3_19 O4_19 1.474(9) .
O1_21 C2_21 1.447(9) .
C2_21 C3_21 1.502(9) .
C3_21 O4_21 1.473(9) .
C1_22 C2_22 1.551(10) .
C2_22 O3_22 1.458(10) .
O1_23 C2_23 1.418(9) .
C2_23 C3_23 1.493(9) .
C3_23 O4_23 1.443(8) .
O4_23 C5_23 1.462(8) .
C5_23 C6_23 1.502(8) .
C6_23 O7_23 1.443(8) .
O7_23 C8_23 1.464(8) .
C8_23 C9_23 1.524(8) .
C9_23 O10_23 1.480(8) .
O10_23 C11_23 1.410(8) .
C11_23 C12_23 1.497(8) .
C12_23 O13_23 1.435(8) .
O13_23 C14_23 1.456(8) .
C14_23 C15_23 1.479(8) .
C15_23 O16_23 1.442(9) .
O1_24 C2_24 1.453(8) .
C2_24 C3_24 1.460(8) .
C3_24 O4_24 1.397(8) .
O4_24 C5_24 1.424(9) .
C5_24 C6_24 1.502(9) .
C6_24 O7_24 1.463(9) .
O1_25 C2_25 1.456(9) .
C2_25 C3_25 1.479(9) .
C3_25 O4_25 1.463(9) .
O4_25 C5_25 1.459(9) .
C5_25 C6_25 1.495(9) .
C6_25 O7_25 1.453(9) .
O7_25 C8_25 1.457(9) .
C8_25 C9_25 1.496(9) .
C9_25 O10_25 1.444(9) .
O1_26 C2_26 1.471(9) .
O1_26 C2_26 1.471(9) 2_556
C2_26 C3_26 1.493(9) .
C3_26 O4_26 1.461(9) .
