#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:49:34 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128946.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_7128946
loop_
_publ_author_name
'Gralinski, Steven R.'
'Roy, Mrittika'
'Baldauf, Lilia M.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
Introduction of a (Ph3P)2Pt group into the rim of
an open-cage fullerene by breaking a carbon-carbon bond.
;
_journal_issue 79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first 10218
_journal_page_last 10221
_journal_paper_doi 10.1039/d1cc04336f
_journal_volume 57
_journal_year 2021
_chemical_formula_moiety 'C116 H44 N2 O2 P2 Pt, C6 H14, C6 H12'
_chemical_formula_sum 'C128 H70 N2 O2 P2 Pt'
_chemical_formula_weight 1924.89
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_audit_update_record
;
2021-06-03 deposited with the CCDC. 2021-09-08 downloaded from the CCDC.
;
_cell_angle_alpha 79.1823(16)
_cell_angle_beta 80.6461(16)
_cell_angle_gamma 65.3053(14)
_cell_formula_units_Z 2
_cell_length_a 14.8879(4)
_cell_length_b 16.0972(4)
_cell_length_c 19.9238(6)
_cell_measurement_reflns_used 9857
_cell_measurement_temperature 90(2)
_cell_measurement_theta_max 26.0
_cell_measurement_theta_min 2.35
_cell_volume 4242.1(2)
_computing_cell_refinement 'SAINT (Bruker, 2019)'
_computing_data_collection 'Apex3 (Bruker, 2019)'
_computing_data_reduction 'SAINT (Bruker, 2019)'
_computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature 90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'ApexII CCD'
_diffrn_measurement_method \w
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0602
_diffrn_reflns_av_unetI/netI 0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 68790
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.041
_diffrn_reflns_theta_min 1.045
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 1.756
_exptl_absorpt_correction_T_max 0.894
_exptl_absorpt_correction_T_min 0.608
_exptl_absorpt_correction_type analytical
_exptl_absorpt_process_details 'SADABS (Sheldrick,2016/2)'
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.507
_exptl_crystal_description plate
_exptl_crystal_F_000 1952
_exptl_crystal_preparation Electrochemistry
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: carbon disulfide/hexanes'
_exptl_crystal_size_max 0.420
_exptl_crystal_size_mid 0.270
_exptl_crystal_size_min 0.150
_refine_diff_density_max 5.009
_refine_diff_density_min -3.722
_refine_diff_density_rms 0.163
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.161
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1184
_refine_ls_number_reflns 16695
_refine_ls_number_restraints 13
_refine_ls_restrained_S_all 1.166
_refine_ls_R_factor_all 0.0899
_refine_ls_R_factor_gt 0.0733
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+63.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1720
_refine_ls_wR_factor_ref 0.1827
_reflns_Friedel_coverage 0.000
_reflns_number_gt 13971
_reflns_number_total 16695
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1cc04336f2.cif
_cod_data_source_block sg01
_cod_depositor_comments
'Adding full bibliography for 7128946--7128947.cif.'
_cod_database_code 7128946
_shelx_shelxl_version_number 2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.526
_shelx_estimated_absorpt_t_max 0.779
_shelx_res_file
;
TITL sg01 in P-1
sg01.res
created by SHELXL-2018/3 at 20:15:21 on 22-May-2020
CELL 0.71073 14.8879 16.0972 19.9238 79.1823 80.6461 65.3053
ZERR 2.00 0.0004 0.0004 0.0006 0.0016 0.0016 0.0014
LATT 1
SFAC C H N O P PT
UNIT 256 140 4 4 4 2
TEMP -183
ACTA
L.S. 12
BOND $H
SIZE 0.15 0.27 0.42 ! dark red plate
CONF
DFIX 1.55 0.02 C11a C11c C11b C11d
DFIX 1.481 0.02 C124 C125 C125 C126 C126 C127 C127 C128 C128 C124
DFIX 1.55 0.02 C123 C124
DFIX 2.359 0.04 C124 C127 C124 C126 C125 C128 C125 C127 C126 C128
WGHT 0.000000 63.724804
FVAR 0.08120
PT1 6 0.348646 0.383352 0.233441 11.00000 0.01864 0.02612 =
0.04210 -0.00455 -0.00183 -0.00862
P1 5 0.468693 0.389576 0.294488 11.00000 0.01793 0.02493 =
0.04064 -0.00496 -0.00280 -0.01003
P2 5 0.283407 0.536422 0.180258 11.00000 0.01883 0.02402 =
0.04216 -0.00289 -0.00140 -0.00788
O1 4 0.273442 0.353240 0.384406 11.00000 0.01940 0.02857 =
0.04378 -0.00822 -0.00071 -0.00848
O2 4 0.090702 0.423307 0.297546 11.00000 0.02319 0.03554 =
0.04172 -0.00814 -0.00296 -0.01224
N1 3 0.106841 0.316417 0.428383 11.00000 0.01541 0.02466 =
0.03492 -0.00393 -0.00251 -0.00702
N2 3 0.329659 0.147838 0.506227 11.00000 0.02262 0.03144 =
0.03913 -0.00426 -0.00310 -0.00900
C1 1 0.025704 0.249513 0.295617 11.00000 0.01036 0.02574 =
0.03595 -0.00681 -0.00163 -0.00261
C2 1 0.126823 0.149974 0.383449 11.00000 0.02353 0.02494 =
0.03153 -0.00184 -0.00111 -0.01034
C3 1 0.208027 0.155550 0.402781 11.00000 0.01694 0.02510 =
0.03459 -0.00630 -0.00221 -0.00660
C4 1 0.280217 0.276521 0.381072 11.00000 0.01817 0.02505 =
0.03560 -0.00327 -0.00638 -0.00967
C5 1 0.355670 0.213415 0.334355 11.00000 0.01307 0.02992 =
0.03229 -0.00484 -0.00372 -0.00440
C6 1 0.387775 0.246648 0.270332 11.00000 0.01922 0.01518 =
0.05253 -0.01581 0.00942 -0.01094
C7 1 0.267534 0.349078 0.178650 11.00000 0.03473 0.02545 =
0.03045 -0.00505 0.00393 -0.01754
C8 1 0.167737 0.368464 0.186680 11.00000 0.02005 0.02260 =
0.03883 -0.00324 -0.00099 -0.00995
C9 1 0.098595 0.380814 0.252375 11.00000 0.01426 0.02387 =
0.04173 -0.00275 -0.00948 -0.00417
C10 1 0.041741 0.318612 0.248581 11.00000 0.01461 0.02375 =
0.04229 -0.00812 -0.00145 -0.00458
C11 1 0.046276 0.315808 0.177245 11.00000 0.01314 0.02522 =
0.04443 -0.00279 -0.00285 -0.00314
C12 1 0.023509 0.254065 0.151017 11.00000 0.01683 0.02865 =
0.03459 -0.00529 -0.00491 -0.00665
C13 1 0.013207 0.179387 0.198826 11.00000 0.01646 0.02254 =
0.04114 -0.00574 -0.00344 -0.00854
C14 1 0.024936 0.170596 0.268099 11.00000 0.01398 0.02453 =
0.03806 -0.00808 0.00088 -0.00685
C15 1 0.076508 0.077226 0.303629 11.00000 0.01502 0.03305 =
0.03795 -0.00284 -0.00124 -0.01211
C16 1 0.135530 0.068729 0.358007 11.00000 0.01774 0.02729 =
0.03468 -0.00512 -0.00138 -0.01053
C17 1 0.223725 -0.010030 0.367874 11.00000 0.02612 0.02702 =
0.03551 -0.00237 -0.00077 -0.01651
C18 1 0.310722 -0.001630 0.381906 11.00000 0.02762 0.02200 =
0.03220 0.00070 -0.00584 -0.00819
C19 1 0.304959 0.083607 0.389782 11.00000 0.02323 0.03048 =
0.02897 -0.00359 -0.00329 -0.01250
C20 1 0.380094 0.115846 0.353017 11.00000 0.01876 0.03144 =
0.03544 -0.00550 -0.00358 -0.01295
C21 1 0.458602 0.055695 0.314009 11.00000 0.01534 0.02887 =
0.03582 -0.00260 -0.00566 -0.00585
C22 1 0.490331 0.089954 0.246600 11.00000 0.01681 0.02820 =
0.03589 -0.00503 -0.00142 -0.00875
C23 1 0.441192 0.183991 0.219881 11.00000 0.01575 0.02473 =
0.04380 -0.00521 -0.00032 -0.01005
C24 1 0.421073 0.206371 0.147573 11.00000 0.02075 0.02336 =
0.03814 -0.00482 0.00150 -0.01164
C25 1 0.327859 0.284557 0.128623 11.00000 0.01816 0.02264 =
0.03583 -0.00310 0.00184 -0.00682
C26 1 0.280766 0.277250 0.075388 11.00000 0.02086 0.03002 =
0.03562 0.00128 -0.00088 -0.01207
C27 1 0.173548 0.310452 0.080831 11.00000 0.01658 0.03178 =
0.03583 -0.00087 -0.00563 -0.00706
C28 1 0.122581 0.344973 0.140046 11.00000 0.02287 0.02284 =
0.03519 -0.00119 -0.00257 -0.00928
C29 1 0.146688 0.248320 0.051597 11.00000 0.02452 0.02598 =
0.03602 -0.00373 -0.00479 -0.00912
C30 1 0.071537 0.221269 0.086124 11.00000 0.01849 0.03724 =
0.03719 -0.00290 -0.00688 -0.01221
C31 1 0.085346 0.126713 0.091952 11.00000 0.02534 0.02633 =
0.03937 -0.00747 -0.00449 -0.00739
C32 1 0.047538 0.101715 0.161193 11.00000 0.01804 0.02740 =
0.04389 -0.00933 -0.00361 -0.00942
C33 1 0.092301 0.014324 0.195249 11.00000 0.01995 0.02722 =
0.04610 -0.01012 0.00059 -0.01383
C34 1 0.106098 0.001727 0.267206 11.00000 0.01937 0.03524 =
0.04133 -0.00654 0.00202 -0.01586
C35 1 0.197335 -0.079443 0.278332 11.00000 0.02571 0.02493 =
0.04170 -0.00062 -0.00374 -0.01373
C36 1 0.255230 -0.084853 0.328487 11.00000 0.03130 0.03231 =
0.04121 -0.00146 -0.00137 -0.01665
C37 1 0.362754 -0.120604 0.314156 11.00000 0.02691 0.01947 =
0.04264 -0.00427 -0.00477 -0.00958
C38 1 0.396003 -0.066986 0.346305 11.00000 0.02188 0.02305 =
0.03978 -0.00453 -0.00617 -0.00724
C39 1 0.468652 -0.037139 0.312494 11.00000 0.01430 0.02567 =
0.04398 -0.00384 -0.00347 -0.00521
C40 1 0.513761 -0.063276 0.245722 11.00000 0.01695 0.02469 =
0.04595 -0.00428 -0.00272 -0.00156
C41 1 0.525788 0.016445 0.205036 11.00000 0.01055 0.02844 =
0.04317 -0.00677 -0.00114 -0.00651
C42 1 0.512603 0.037791 0.136028 11.00000 0.01760 0.03193 =
0.04233 -0.00760 0.00390 -0.00995
C43 1 0.459885 0.132723 0.107289 11.00000 0.01809 0.02690 =
0.03728 -0.00641 0.00436 -0.00712
C44 1 0.408537 0.130087 0.052367 11.00000 0.02560 0.03488 =
0.03235 -0.00774 0.00281 -0.01220
C45 1 0.318895 0.200514 0.037121 11.00000 0.02922 0.03553 =
0.02782 -0.00625 0.00210 -0.01295
C46 1 0.237632 0.181692 0.022918 11.00000 0.03001 0.03155 =
0.03022 -0.00291 -0.00340 -0.01022
C47 1 0.248878 0.091022 0.025689 11.00000 0.02279 0.03876 =
0.03354 -0.01220 0.00056 -0.01196
C48 1 0.171183 0.062018 0.061442 11.00000 0.02724 0.03702 =
0.03798 -0.01125 -0.00475 -0.01512
C49 1 0.217623 -0.030504 0.096383 11.00000 0.02775 0.03052 =
0.04385 -0.01380 -0.00316 -0.01129
C50 1 0.178794 -0.054361 0.161932 11.00000 0.02972 0.02226 =
0.04638 -0.01314 -0.00260 -0.01290
C51 1 0.242775 -0.112213 0.213777 11.00000 0.03084 0.02298 =
0.05029 -0.00913 -0.00318 -0.01568
C52 1 0.346440 -0.144301 0.199358 11.00000 0.02995 0.02703 =
0.04514 -0.00716 -0.00339 -0.01134
C53 1 0.407566 -0.148078 0.250601 11.00000 0.02108 0.01894 =
0.04862 -0.00404 -0.00275 -0.00559
C54 1 0.484297 -0.117969 0.215186 11.00000 0.02319 0.02094 =
0.04927 -0.00846 0.00013 -0.00545
C55 1 0.472405 -0.097664 0.142791 11.00000 0.02181 0.02641 =
0.04445 -0.01279 0.00089 -0.00488
C56 1 0.487191 -0.022318 0.103922 11.00000 0.01631 0.03067 =
0.04181 -0.01253 0.00241 -0.00064
C57 1 0.421951 0.035135 0.052304 11.00000 0.02200 0.03441 =
0.03605 -0.00975 0.00281 -0.00800
C58 1 0.343662 0.016182 0.039830 11.00000 0.03217 0.03104 =
0.03260 -0.01126 0.00269 -0.01436
C59 1 0.325246 -0.060088 0.082197 11.00000 0.02651 0.03077 =
0.04014 -0.01192 0.00157 -0.01177
C60 1 0.386828 -0.116108 0.132522 11.00000 0.02841 0.03003 =
0.04302 -0.01173 -0.00089 -0.00965
C61 1 0.030577 0.235205 0.374131 11.00000 0.01735 0.02562 =
0.03871 -0.00555 -0.00148 -0.00911
C62 1 0.032811 0.316223 0.403597 11.00000 0.02092 0.02899 =
0.03020 -0.00520 -0.00043 -0.01073
C63 1 0.203810 0.239540 0.426812 11.00000 0.02095 0.02688 =
0.03359 -0.00503 -0.00118 -0.00828
C64 1 -0.054477 0.211501 0.416635 11.00000 0.01716 0.02421 =
0.04223 -0.00830 0.00044 -0.01029
C65 1 -0.047747 0.184802 0.486013 11.00000 0.02089 0.03315 =
0.04424 -0.00472 -0.00352 -0.01545
AFIX 43
H65 2 0.008108 0.181019 0.505637 11.00000 -1.20000
AFIX 0
C66 1 -0.122144 0.163089 0.528192 11.00000 0.03073 0.05031 =
0.03774 -0.00102 -0.00331 -0.01951
AFIX 43
H66 2 -0.115743 0.142351 0.575754 11.00000 -1.20000
AFIX 0
C67 1 -0.204643 0.172259 0.499672 11.00000 0.02164 0.04229 =
0.04540 -0.00582 0.00296 -0.01671
AFIX 43
H67 2 -0.256330 0.159315 0.527982 11.00000 -1.20000
AFIX 0
C68 1 -0.212669 0.199867 0.430889 11.00000 0.02089 0.04050 =
0.04923 -0.00136 -0.00290 -0.01572
AFIX 43
H68 2 -0.270002 0.205866 0.411947 11.00000 -1.20000
AFIX 0
C69 1 -0.138385 0.219230 0.388391 11.00000 0.01819 0.03742 =
0.04058 -0.00432 -0.00478 -0.01294
AFIX 43
H69A 2 -0.144288 0.237567 0.340573 11.00000 -1.20000
AFIX 0
C70 1 -0.062624 0.399478 0.412972 11.00000 0.01938 0.02386 =
0.04126 -0.00692 -0.00018 -0.00902
C71 1 -0.073601 0.450938 0.464935 11.00000 0.02559 0.03299 =
0.04573 -0.00997 -0.00442 -0.01047
AFIX 43
H71 2 -0.020782 0.433068 0.492808 11.00000 -1.20000
AFIX 0
C72 1 -0.160397 0.528035 0.476872 11.00000 0.02358 0.03126 =
0.05033 -0.01382 0.00036 -0.00652
AFIX 43
H72 2 -0.166712 0.562381 0.512560 11.00000 -1.20000
AFIX 0
C73 1 -0.237222 0.554158 0.436405 11.00000 0.02317 0.03307 =
0.05866 -0.01297 0.00226 -0.00327
AFIX 43
H73 2 -0.296881 0.606491 0.444311 11.00000 -1.20000
AFIX 0
C74 1 -0.227199 0.503930 0.384226 11.00000 0.02249 0.03708 =
0.05615 -0.00981 -0.00816 -0.00589
AFIX 43
H74 2 -0.280031 0.522438 0.356251 11.00000 -1.20000
AFIX 0
C75 1 -0.140510 0.426621 0.372368 11.00000 0.02099 0.03735 =
0.04373 -0.00988 -0.00234 -0.00960
AFIX 43
H75 2 -0.134522 0.392461 0.336637 11.00000 -1.20000
AFIX 0
C76 1 0.235807 0.211860 0.500183 11.00000 0.02049 0.02752 =
0.03564 -0.00467 -0.00483 -0.01080
C77 1 0.172170 0.248521 0.556396 11.00000 0.01979 0.04476 =
0.04199 -0.00650 -0.00234 -0.00465
AFIX 43
H77 2 0.107120 0.294222 0.550432 11.00000 -1.20000
AFIX 0
C78 1 0.205023 0.217489 0.620707 11.00000 0.02908 0.06163 =
0.03770 -0.01088 -0.00069 -0.00806
AFIX 43
H78 2 0.162639 0.241279 0.659825 11.00000 -1.20000
AFIX 0
C79 1 0.301114 0.150773 0.628068 11.00000 0.03301 0.05640 =
0.03337 -0.00011 -0.00611 -0.01806
AFIX 43
H79 2 0.325562 0.127873 0.671933 11.00000 -1.20000
AFIX 0
C80 1 0.359355 0.119256 0.569327 11.00000 0.02401 0.03407 =
0.04489 -0.00155 -0.00774 -0.01063
AFIX 43
H80 2 0.424999 0.074185 0.574127 11.00000 -1.20000
AFIX 0
C81 1 0.515712 0.290589 0.361369 11.00000 0.02351 0.03010 =
0.04159 -0.00356 -0.00554 -0.01624
C82 1 0.574093 0.203612 0.340307 11.00000 0.02136 0.03582 =
0.04474 -0.00606 -0.00335 -0.01591
AFIX 43
H82 2 0.592453 0.198400 0.292846 11.00000 -1.20000
AFIX 0
C83 1 0.604845 0.125820 0.388189 11.00000 0.02004 0.02850 =
0.06368 -0.00670 -0.00678 -0.01207
AFIX 43
H83 2 0.644108 0.067372 0.373383 11.00000 -1.20000
AFIX 0
C84 1 0.579042 0.132018 0.457767 11.00000 0.03467 0.04316 =
0.04569 0.00808 -0.01281 -0.02199
AFIX 43
H84 2 0.598911 0.077974 0.490412 11.00000 -1.20000
AFIX 0
C85 1 0.524411 0.217158 0.479055 11.00000 0.03004 0.04999 =
0.04743 -0.00335 -0.00175 -0.01783
AFIX 43
H85 2 0.508616 0.221967 0.526708 11.00000 -1.20000
AFIX 0
C86 1 0.491950 0.296626 0.431199 11.00000 0.02208 0.03255 =
0.04782 -0.00612 -0.00411 -0.01432
AFIX 43
H86 2 0.453532 0.354936 0.446450 11.00000 -1.20000
AFIX 0
C87 1 0.581591 0.378098 0.237564 11.00000 0.01537 0.02317 =
0.04842 -0.00489 -0.00269 -0.00535
C88 1 0.579865 0.388548 0.167487 11.00000 0.01944 0.03640 =
0.03978 -0.00096 -0.00715 -0.01005
AFIX 43
H88 2 0.519723 0.401212 0.149155 11.00000 -1.20000
AFIX 0
C89 1 0.664592 0.380902 0.123012 11.00000 0.02394 0.04476 =
0.03805 -0.00120 0.00078 -0.01264
AFIX 43
H89A 2 0.661782 0.389703 0.074775 11.00000 -1.20000
AFIX 0
C90 1 0.752928 0.360392 0.149554 11.00000 0.02231 0.03481 =
0.05279 0.00127 -0.00117 -0.01066
AFIX 43
H90 2 0.811196 0.354343 0.119528 11.00000 -1.20000
AFIX 0
C91 1 0.756332 0.348762 0.219470 11.00000 0.01460 0.02920 =
0.05268 -0.00157 -0.00392 -0.00713
AFIX 43
H91 2 0.817054 0.335012 0.237429 11.00000 -1.20000
AFIX 0
C92 1 0.671779 0.356940 0.264054 11.00000 0.01840 0.03798 =
0.04012 -0.00566 -0.00341 -0.01086
AFIX 43
H92 2 0.674910 0.348267 0.312249 11.00000 -1.20000
AFIX 0
C93 1 0.441888 0.487916 0.339039 11.00000 0.02567 0.03207 =
0.04323 -0.00467 -0.00530 -0.00942
C94 1 0.504631 0.533245 0.334096 11.00000 0.02774 0.03229 =
0.07046 -0.01383 -0.00238 -0.01462
AFIX 43
H94 2 0.565326 0.513604 0.305508 11.00000 -1.20000
AFIX 0
C95 1 0.480305 0.606335 0.370008 11.00000 0.03236 0.03893 =
0.08825 -0.02046 -0.00263 -0.01804
AFIX 43
H95 2 0.524274 0.636382 0.366125 11.00000 -1.20000
AFIX 0
C96 1 0.391661 0.636099 0.411835 11.00000 0.03874 0.03635 =
0.09241 -0.03105 -0.00304 -0.01059
AFIX 43
H96 2 0.374471 0.687189 0.435836 11.00000 -1.20000
AFIX 0
C97 1 0.328605 0.591453 0.418512 11.00000 0.03478 0.04856 =
0.06579 -0.02127 0.00911 -0.02113
AFIX 43
H97 2 0.269086 0.610897 0.448303 11.00000 -1.20000
AFIX 0
C98 1 0.351078 0.518379 0.382191 11.00000 0.02779 0.03369 =
0.05373 -0.01387 0.00073 -0.01389
AFIX 43
H98 2 0.306441 0.489041 0.386064 11.00000 -1.20000
AFIX 0
C99 1 0.197046 0.617867 0.237733 11.00000 0.02223 0.02792 =
0.04417 -0.00772 -0.00427 -0.00763
C100 1 0.156735 0.582163 0.298000 11.00000 0.02667 0.03287 =
0.04843 -0.00401 -0.00133 -0.01219
AFIX 43
H100 2 0.177676 0.517317 0.309980 11.00000 -1.20000
AFIX 0
C101 1 0.085694 0.641686 0.340653 11.00000 0.03430 0.04832 =
0.04763 -0.01223 0.00903 -0.02060
AFIX 43
H101 2 0.059085 0.617395 0.382421 11.00000 -1.20000
AFIX 0
C102 1 0.053385 0.736209 0.322705 11.00000 0.03232 0.03707 =
0.05723 -0.01269 0.00701 -0.01659
AFIX 43
H102 2 0.004046 0.776699 0.351745 11.00000 -1.20000
AFIX 0
C103 1 0.093364 0.771781 0.262009 11.00000 0.02335 0.02860 =
0.05977 -0.01183 0.00149 -0.00856
AFIX 43
H103 2 0.071328 0.836647 0.249543 11.00000 -1.20000
AFIX 0
C104 1 0.165560 0.712394 0.219606 11.00000 0.02916 0.03048 =
0.04919 -0.00493 -0.00034 -0.01083
AFIX 43
H10E 2 0.193237 0.736587 0.178292 11.00000 -1.20000
AFIX 0
C105 1 0.208708 0.551793 0.110813 11.00000 0.02526 0.02342 =
0.04422 -0.00151 -0.00261 -0.00847
C106 1 0.107727 0.610244 0.112041 11.00000 0.02836 0.03306 =
0.05496 -0.00928 -0.00228 -0.00732
AFIX 43
H106 2 0.076677 0.646387 0.148431 11.00000 -1.20000
AFIX 0
C107 1 0.052708 0.615433 0.059879 11.00000 0.02607 0.04142 =
0.06290 -0.00332 -0.01516 -0.00903
AFIX 43
H107 2 -0.015812 0.655120 0.061212 11.00000 -1.20000
AFIX 0
C108 1 0.096305 0.563710 0.006212 11.00000 0.04329 0.04312 =
0.04774 0.00299 -0.01777 -0.02215
AFIX 43
H10H 2 0.058138 0.567908 -0.029101 11.00000 -1.20000
AFIX 0
C109 1 0.196434 0.505600 0.004510 11.00000 0.04402 0.03587 =
0.04313 -0.00483 -0.00513 -0.02006
AFIX 43
H109 2 0.227372 0.470421 -0.032420 11.00000 -1.20000
AFIX 0
C110 1 0.251181 0.499000 0.056777 11.00000 0.02902 0.03172 =
0.04152 -0.00307 -0.00064 -0.01109
AFIX 43
H110 2 0.319122 0.457649 0.055850 11.00000 -1.20000
AFIX 0
C111 1 0.371397 0.588743 0.139296 11.00000 0.02398 0.02318 =
0.04730 -0.00223 -0.00328 -0.00628
C112 1 0.413349 0.620503 0.181324 11.00000 0.02214 0.02492 =
0.05377 -0.00901 -0.00054 -0.00611
AFIX 43
H112 2 0.391244 0.620751 0.228809 11.00000 -1.20000
AFIX 0
C113 1 0.487983 0.652004 0.153586 11.00000 0.02388 0.02529 =
0.06987 -0.00732 -0.00537 -0.00871
AFIX 43
H113 2 0.518563 0.670897 0.182648 11.00000 -1.20000
AFIX 0
C114 1 0.517144 0.655614 0.084013 11.00000 0.02622 0.02955 =
0.06780 -0.00436 0.00476 -0.01019
AFIX 43
H114 2 0.566831 0.678040 0.064899 11.00000 -1.20000
AFIX 0
C115 1 0.473543 0.626409 0.042583 11.00000 0.03286 0.04907 =
0.05334 -0.00452 0.00533 -0.01962
AFIX 43
H115 2 0.493132 0.629560 -0.005327 11.00000 -1.20000
AFIX 0
C116 1 0.401597 0.592492 0.069464 11.00000 0.02761 0.03886 =
0.05067 -0.00142 -0.00845 -0.01478
AFIX 43
H116 2 0.373047 0.571876 0.040175 11.00000 -1.20000
AFIX 0
PART 1
C11A 1 0.178591 -0.069739 -0.256179 10.50000 0.09591
AFIX 33
H11E 2 0.227071 -0.062911 -0.294048 10.50000 -1.50000
H11F 2 0.156865 -0.116675 -0.263701 10.50000 -1.50000
H11G 2 0.121161 -0.010687 -0.254135 10.50000 -1.50000
AFIX 0
C11C 1 0.227908 -0.100191 -0.186498 10.50000 0.09899
AFIX 23
H11A 2 0.287827 -0.157050 -0.193778 10.50000 -1.20000
H11B 2 0.252605 -0.052489 -0.184342 10.50000 -1.20000
AFIX 0
PART 2
C11B 1 0.194447 -0.038450 -0.233923 10.50000 0.07351
AFIX 33
H11H 2 0.239948 -0.021898 -0.269694 10.50000 -1.50000
H11I 2 0.169009 -0.076744 -0.251267 10.50000 -1.50000
H11J 2 0.138903 0.017803 -0.221198 10.50000 -1.50000
AFIX 0
C11D 1 0.250802 -0.093259 -0.169774 10.50000 0.06017
AFIX 23
H11C 2 0.307562 -0.149527 -0.182873 10.50000 -1.20000
H11D 2 0.277426 -0.054887 -0.152775 10.50000 -1.20000
AFIX 0
PART 0
C119 1 0.185210 -0.119430 -0.114879 11.00000 0.06635 0.09610 =
0.11402 -0.01836 -0.00811 -0.02568
AFIX 23
H11L 2 0.156722 -0.164602 -0.116448 11.00000 -1.20000
H11M 2 0.128356 -0.061435 -0.105126 11.00000 -1.20000
AFIX 0
C120 1 0.243894 -0.154835 -0.050529 11.00000 0.11479 0.07805 =
0.07312 -0.01277 -0.02266 -0.03597
AFIX 23
H12B 2 0.253557 -0.103352 -0.036785 11.00000 -1.20000
H12C 2 0.310186 -0.203096 -0.061714 11.00000 -1.20000
AFIX 0
C121 1 0.187163 -0.195469 0.010482 11.00000 0.10790 0.08307 =
0.12605 -0.01531 0.00007 -0.02441
AFIX 23
H12D 2 0.185187 -0.250999 -0.002623 11.00000 -1.20000
H12E 2 0.226922 -0.216208 0.050324 11.00000 -1.20000
AFIX 0
C122 1 0.084873 -0.135225 0.033440 11.00000 0.10689 0.10911 =
0.14076 -0.02292 -0.04084 -0.04022
AFIX 137
H12F 2 0.060742 -0.166918 0.074533 11.00000 -1.50000
H12G 2 0.041764 -0.120765 -0.003127 11.00000 -1.50000
H12H 2 0.084141 -0.077959 0.044169 11.00000 -1.50000
AFIX 0
C123 1 0.201213 0.184971 -0.171162 11.00000 0.17245
AFIX 33
H12A 2 0.176161 0.165161 -0.205103 11.00000 -1.50000
H12I 2 0.262747 0.134969 -0.156045 11.00000 -1.50000
H12J 2 0.151491 0.200306 -0.131617 11.00000 -1.50000
AFIX 0
C124 1 0.222491 0.272520 -0.204461 11.00000 0.10164
AFIX 13
H12K 2 0.273845 0.256141 -0.244407 11.00000 -1.20000
AFIX 0
C125 1 0.260623 0.303071 -0.153150 11.00000 0.09884
AFIX 23
H12L 2 0.222826 0.299492 -0.107755 11.00000 -1.20000
H12M 2 0.331564 0.263018 -0.148511 11.00000 -1.20000
AFIX 0
C126 1 0.248245 0.400049 -0.178088 11.00000 0.08364
AFIX 23
H12N 2 0.264504 0.426070 -0.142765 11.00000 -1.20000
H12O 2 0.292856 0.402626 -0.220355 11.00000 -1.20000
AFIX 0
C127 1 0.144367 0.452343 -0.192154 11.00000 0.10626
AFIX 23
H12P 2 0.134217 0.508645 -0.225611 11.00000 -1.20000
H12Q 2 0.098640 0.467641 -0.150034 11.00000 -1.20000
AFIX 0
C128 1 0.139102 0.370367 -0.224458 11.00000 10.15000
AFIX 23
H12R 2 0.073568 0.367635 -0.209311 11.00000 -1.20000
H12S 2 0.143752 0.385239 -0.275086 11.00000 -1.20000
AFIX 0
HKLF 4
REM sg01 in P-1
REM wR2 = 0.1827, GooF = S = 1.161, Restrained GooF = 1.166 for all data
REM R1 = 0.0733 for 13971 Fo > 4sig(Fo) and 0.0899 for all 16695 data
REM 1184 parameters refined using 13 restraints
END
WGHT 0.0000 63.7515
REM Highest difference peak 5.009, deepest hole -3.722, 1-sigma level 0.163
Q1 1 0.3555 0.3936 0.1802 11.00000 0.05 5.01
Q2 1 0.3449 0.3723 0.2875 11.00000 0.05 4.69
Q3 1 -0.0450 0.8514 0.3002 11.00000 0.05 2.89
Q4 1 0.1250 0.1647 -0.1340 11.00000 0.05 2.02
Q5 1 -0.0358 0.8982 0.2486 11.00000 0.05 1.73
Q6 1 -0.0569 0.8832 0.3525 11.00000 0.05 1.62
Q7 1 0.1339 0.1829 -0.1814 11.00000 0.05 1.53
Q8 1 -0.0319 0.8192 0.2501 11.00000 0.05 1.51
Q9 1 -0.0529 0.8031 0.3509 11.00000 0.05 1.48
Q10 1 0.3527 0.4323 0.2420 11.00000 0.05 1.39
Q11 1 0.3575 0.3159 0.1995 11.00000 0.05 1.37
Q12 1 0.3484 0.3351 0.2271 11.00000 0.05 1.36
Q13 1 0.3603 0.3012 0.2779 11.00000 0.05 1.24
Q14 1 0.1575 -0.0550 -0.2971 11.00000 0.05 1.23
Q15 1 0.3437 0.4492 0.2663 11.00000 0.05 1.20
Q16 1 0.0849 0.1498 -0.2456 11.00000 0.05 1.15
Q17 1 0.3231 0.4724 0.1809 11.00000 0.05 1.15
Q18 1 0.1429 0.4742 -0.1778 11.00000 0.05 1.10
Q19 1 0.1339 0.0032 -0.3537 11.00000 0.05 1.06
Q20 1 0.2349 0.1630 -0.1751 11.00000 0.05 1.00
;
_shelx_res_checksum 45767
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.34865(2) 0.38335(2) 0.23344(2) 0.02919(10) Uani 1 1 d . . . . .
P1 P 0.46869(14) 0.38958(14) 0.29449(11) 0.0272(4) Uani 1 1 d . . . . .
P2 P 0.28341(15) 0.53642(14) 0.18026(12) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.2734(4) 0.3532(4) 0.3844(3) 0.0308(12) Uani 1 1 d . . . . .
O2 O 0.0907(4) 0.4233(4) 0.2975(3) 0.0329(13) Uani 1 1 d . . . . .
N1 N 0.1068(4) 0.3164(4) 0.4284(3) 0.0253(14) Uani 1 1 d . . . . .
N2 N 0.3297(5) 0.1478(5) 0.5062(4) 0.0317(15) Uani 1 1 d . . . . .
C1 C 0.0257(5) 0.2495(5) 0.2956(4) 0.0253(16) Uani 1 1 d . . . . .
C2 C 0.1268(6) 0.1500(5) 0.3834(4) 0.0269(16) Uani 1 1 d . . . . .
C3 C 0.2080(5) 0.1556(5) 0.4028(4) 0.0259(16) Uani 1 1 d . . . . .
C4 C 0.2802(5) 0.2765(5) 0.3811(4) 0.0256(16) Uani 1 1 d . . . . .
C5 C 0.3557(5) 0.2134(5) 0.3344(4) 0.0262(16) Uani 1 1 d . . . . .
C6 C 0.3878(5) 0.2466(5) 0.2703(4) 0.0276(17) Uani 1 1 d . . . . .
C7 C 0.2675(6) 0.3491(5) 0.1787(4) 0.0290(17) Uani 1 1 d . . . . .
C8 C 0.1677(6) 0.3685(5) 0.1867(4) 0.0270(16) Uani 1 1 d . . . . .
C9 C 0.0986(5) 0.3808(5) 0.2524(4) 0.0272(17) Uani 1 1 d . . . . .
C10 C 0.0417(5) 0.3186(5) 0.2486(4) 0.0276(17) Uani 1 1 d . . . . .
C11 C 0.0463(5) 0.3158(5) 0.1772(4) 0.0294(17) Uani 1 1 d . . . . .
C12 C 0.0235(5) 0.2541(5) 0.1510(4) 0.0271(16) Uani 1 1 d . . . . .
C13 C 0.0132(5) 0.1794(5) 0.1988(4) 0.0262(16) Uani 1 1 d . . . . .
C14 C 0.0249(5) 0.1706(5) 0.2681(4) 0.0257(16) Uani 1 1 d . . . . .
C15 C 0.0765(5) 0.0772(6) 0.3036(4) 0.0282(17) Uani 1 1 d . . . . .
C16 C 0.1355(5) 0.0687(5) 0.3580(4) 0.0260(16) Uani 1 1 d . . . . .
C17 C 0.2237(6) -0.0100(5) 0.3679(4) 0.0281(17) Uani 1 1 d . . . . .
C18 C 0.3107(6) -0.0016(5) 0.3819(4) 0.0281(17) Uani 1 1 d . . . . .
C19 C 0.3050(6) 0.0836(5) 0.3898(4) 0.0269(16) Uani 1 1 d . . . . .
C20 C 0.3801(5) 0.1158(6) 0.3530(4) 0.0273(16) Uani 1 1 d . . . . .
C21 C 0.4586(5) 0.0557(5) 0.3140(4) 0.0275(17) Uani 1 1 d . . . . .
C22 C 0.4903(5) 0.0900(5) 0.2466(4) 0.0271(16) Uani 1 1 d . . . . .
C23 C 0.4412(5) 0.1840(5) 0.2199(4) 0.0276(17) Uani 1 1 d . . . . .
C24 C 0.4211(6) 0.2064(5) 0.1476(4) 0.0269(16) Uani 1 1 d . . . . .
C25 C 0.3279(5) 0.2846(5) 0.1286(4) 0.0266(16) Uani 1 1 d . . . . .
C26 C 0.2808(6) 0.2772(6) 0.0754(4) 0.0292(17) Uani 1 1 d . . . . .
C27 C 0.1735(5) 0.3105(6) 0.0808(4) 0.0291(17) Uani 1 1 d . . . . .
C28 C 0.1226(6) 0.3450(5) 0.1400(4) 0.0273(16) Uani 1 1 d . . . . .
C29 C 0.1467(6) 0.2483(5) 0.0516(4) 0.0290(17) Uani 1 1 d . . . . .
C30 C 0.0715(6) 0.2213(6) 0.0861(4) 0.0304(17) Uani 1 1 d . . . . .
C31 C 0.0853(6) 0.1267(6) 0.0920(4) 0.0307(18) Uani 1 1 d . . . . .
C32 C 0.0475(6) 0.1017(5) 0.1612(4) 0.0289(17) Uani 1 1 d . . . . .
C33 C 0.0923(6) 0.0143(5) 0.1952(4) 0.0293(17) Uani 1 1 d . . . . .
C34 C 0.1061(6) 0.0017(6) 0.2672(4) 0.0307(18) Uani 1 1 d . . . . .
C35 C 0.1973(6) -0.0794(5) 0.2783(4) 0.0300(17) Uani 1 1 d . . . . .
C36 C 0.2552(6) -0.0849(6) 0.3285(5) 0.0343(19) Uani 1 1 d . . . . .
C37 C 0.3628(6) -0.1206(5) 0.3142(4) 0.0294(17) Uani 1 1 d . . . . .
C38 C 0.3960(6) -0.0670(5) 0.3463(4) 0.0284(17) Uani 1 1 d . . . . .
C39 C 0.4687(5) -0.0371(5) 0.3125(4) 0.0290(17) Uani 1 1 d . . . . .
C40 C 0.5138(6) -0.0633(5) 0.2457(5) 0.0316(18) Uani 1 1 d . . . . .
C41 C 0.5258(5) 0.0164(5) 0.2050(4) 0.0277(17) Uani 1 1 d . . . . .
C42 C 0.5126(6) 0.0378(6) 0.1360(4) 0.0311(18) Uani 1 1 d . . . . .
C43 C 0.4599(6) 0.1327(5) 0.1073(4) 0.0286(17) Uani 1 1 d . . . . .
C44 C 0.4085(6) 0.1301(6) 0.0524(4) 0.0311(18) Uani 1 1 d . . . . .
C45 C 0.3189(6) 0.2005(6) 0.0371(4) 0.0312(18) Uani 1 1 d . . . . .
C46 C 0.2376(6) 0.1817(6) 0.0229(4) 0.0314(18) Uani 1 1 d . . . . .
C47 C 0.2489(6) 0.0910(6) 0.0257(4) 0.0312(18) Uani 1 1 d . . . . .
C48 C 0.1712(6) 0.0620(6) 0.0614(4) 0.0322(18) Uani 1 1 d . . . . .
C49 C 0.2176(6) -0.0305(6) 0.0964(5) 0.0329(18) Uani 1 1 d . . . . .
C50 C 0.1788(6) -0.0544(5) 0.1619(5) 0.0308(18) Uani 1 1 d . . . . .
C51 C 0.2428(6) -0.1122(5) 0.2138(5) 0.0325(18) Uani 1 1 d . . . . .
C52 C 0.3464(6) -0.1443(6) 0.1994(5) 0.0337(19) Uani 1 1 d . . . . .
C53 C 0.4076(6) -0.1481(5) 0.2506(5) 0.0305(18) Uani 1 1 d . . . . .
C54 C 0.4843(6) -0.1180(5) 0.2152(5) 0.0322(18) Uani 1 1 d . . . . .
C55 C 0.4724(6) -0.0977(6) 0.1428(5) 0.0319(18) Uani 1 1 d . . . . .
C56 C 0.4872(6) -0.0223(6) 0.1039(4) 0.0321(18) Uani 1 1 d . . . . .
C57 C 0.4220(6) 0.0351(6) 0.0523(4) 0.0319(18) Uani 1 1 d . . . . .
C58 C 0.3437(6) 0.0162(6) 0.0398(4) 0.0311(18) Uani 1 1 d . . . . .
C59 C 0.3252(6) -0.0601(6) 0.0822(4) 0.0319(18) Uani 1 1 d . . . . .
C60 C 0.3868(6) -0.1161(6) 0.1325(5) 0.0338(19) Uani 1 1 d . . . . .
C61 C 0.0306(5) 0.2352(5) 0.3741(4) 0.0270(16) Uani 1 1 d . . . . .
C62 C 0.0328(6) 0.3162(5) 0.4036(4) 0.0265(16) Uani 1 1 d . . . . .
C63 C 0.2038(6) 0.2395(5) 0.4268(4) 0.0276(17) Uani 1 1 d . . . . .
C64 C -0.0545(5) 0.2115(5) 0.4166(4) 0.0270(17) Uani 1 1 d . . . . .
C65 C -0.0477(6) 0.1848(6) 0.4860(4) 0.0312(18) Uani 1 1 d . . . . .
H65 H 0.008108 0.181019 0.505637 0.037 Uiso 1 1 calc R U . . .
C66 C -0.1221(6) 0.1631(7) 0.5282(5) 0.039(2) Uani 1 1 d . . . . .
H66 H -0.115743 0.142351 0.575754 0.047 Uiso 1 1 calc R U . . .
C67 C -0.2046(6) 0.1723(6) 0.4997(5) 0.036(2) Uani 1 1 d . . . . .
H67 H -0.256330 0.159315 0.527982 0.043 Uiso 1 1 calc R U . . .
C68 C -0.2127(6) 0.1999(6) 0.4309(5) 0.036(2) Uani 1 1 d . . . . .
H68 H -0.270002 0.205866 0.411947 0.044 Uiso 1 1 calc R U . . .
C69 C -0.1384(6) 0.2192(6) 0.3884(5) 0.0313(18) Uani 1 1 d . . . . .
H69A H -0.144288 0.237567 0.340573 0.038 Uiso 1 1 calc R U . . .
C70 C -0.0626(6) 0.3995(5) 0.4130(4) 0.0280(17) Uani 1 1 d . . . . .
C71 C -0.0736(6) 0.4509(6) 0.4649(5) 0.0344(19) Uani 1 1 d . . . . .
H71 H -0.020782 0.433068 0.492808 0.041 Uiso 1 1 calc R U . . .
C72 C -0.1604(6) 0.5280(6) 0.4769(5) 0.0359(19) Uani 1 1 d . . . . .
H72 H -0.166712 0.562381 0.512560 0.043 Uiso 1 1 calc R U . . .
C73 C -0.2372(6) 0.5542(6) 0.4364(5) 0.041(2) Uani 1 1 d . . . . .
H73 H -0.296881 0.606491 0.444311 0.049 Uiso 1 1 calc R U . . .
C74 C -0.2272(6) 0.5039(6) 0.3842(5) 0.040(2) Uani 1 1 d . . . . .
H74 H -0.280031 0.522438 0.356251 0.047 Uiso 1 1 calc R U . . .
C75 C -0.1405(6) 0.4266(6) 0.3724(5) 0.0342(19) Uani 1 1 d . . . . .
H75 H -0.134522 0.392461 0.336637 0.041 Uiso 1 1 calc R U . . .
C76 C 0.2358(6) 0.2119(5) 0.5002(4) 0.0271(16) Uani 1 1 d . . . . .
C77 C 0.1722(6) 0.2485(6) 0.5564(5) 0.038(2) Uani 1 1 d . . . . .
H77 H 0.107120 0.294222 0.550432 0.046 Uiso 1 1 calc R U . . .
C78 C 0.2050(7) 0.2175(7) 0.6207(5) 0.046(2) Uani 1 1 d . . . . .
H78 H 0.162639 0.241279 0.659825 0.055 Uiso 1 1 calc R U . . .
C79 C 0.3011(7) 0.1508(7) 0.6281(5) 0.041(2) Uani 1 1 d . . . . .
H79 H 0.325562 0.127873 0.671933 0.050 Uiso 1 1 calc R U . . .
C80 C 0.3594(6) 0.1193(6) 0.5693(5) 0.0346(19) Uani 1 1 d . . . . .
H80 H 0.424999 0.074185 0.574127 0.042 Uiso 1 1 calc R U . . .
C81 C 0.5157(6) 0.2906(6) 0.3614(4) 0.0297(17) Uani 1 1 d . . . . .
C82 C 0.5741(6) 0.2036(6) 0.3403(5) 0.0323(18) Uani 1 1 d . . . . .
H82 H 0.592453 0.198400 0.292846 0.039 Uiso 1 1 calc R U . . .
C83 C 0.6048(6) 0.1258(6) 0.3882(5) 0.036(2) Uani 1 1 d . . . . .
H83 H 0.644108 0.067372 0.373383 0.043 Uiso 1 1 calc R U . . .
C84 C 0.5790(7) 0.1320(7) 0.4578(5) 0.040(2) Uani 1 1 d . . . . .
H84 H 0.598911 0.077974 0.490412 0.048 Uiso 1 1 calc R U . . .
C85 C 0.5244(7) 0.2172(7) 0.4791(5) 0.043(2) Uani 1 1 d . . . . .
H85 H 0.508616 0.221967 0.526708 0.051 Uiso 1 1 calc R U . . .
C86 C 0.4920(6) 0.2966(6) 0.4312(5) 0.0328(18) Uani 1 1 d . . . . .
H86 H 0.453532 0.354936 0.446450 0.039 Uiso 1 1 calc R U . . .
C87 C 0.5816(5) 0.3781(5) 0.2376(5) 0.0298(18) Uani 1 1 d . . . . .
C88 C 0.5799(6) 0.3885(6) 0.1675(4) 0.0323(18) Uani 1 1 d . . . . .
H88 H 0.519723 0.401212 0.149155 0.039 Uiso 1 1 calc R U . . .
C89 C 0.6646(6) 0.3809(6) 0.1230(5) 0.037(2) Uani 1 1 d . . . . .
H89A H 0.661782 0.389703 0.074775 0.044 Uiso 1 1 calc R U . . .
C90 C 0.7529(6) 0.3604(6) 0.1496(5) 0.038(2) Uani 1 1 d . . . . .
H90 H 0.811196 0.354343 0.119528 0.046 Uiso 1 1 calc R U . . .
C91 C 0.7563(6) 0.3488(6) 0.2195(5) 0.0332(19) Uani 1 1 d . . . . .
H91 H 0.817054 0.335012 0.237429 0.040 Uiso 1 1 calc R U . . .
C92 C 0.6718(6) 0.3569(6) 0.2641(5) 0.0322(18) Uani 1 1 d . . . . .
H92 H 0.674910 0.348267 0.312249 0.039 Uiso 1 1 calc R U . . .
C93 C 0.4419(6) 0.4879(6) 0.3390(5) 0.0342(19) Uani 1 1 d . . . . .
C94 C 0.5046(7) 0.5332(6) 0.3341(5) 0.042(2) Uani 1 1 d . . . . .
H94 H 0.565326 0.513604 0.305508 0.050 Uiso 1 1 calc R U . . .
C95 C 0.4803(7) 0.6063(7) 0.3700(6) 0.051(3) Uani 1 1 d . . . . .
H95 H 0.524274 0.636382 0.366125 0.061 Uiso 1 1 calc R U . . .
C96 C 0.3917(7) 0.6361(7) 0.4118(6) 0.055(3) Uani 1 1 d . . . . .
H96 H 0.374471 0.687189 0.435836 0.065 Uiso 1 1 calc R U . . .
C97 C 0.3286(7) 0.5915(7) 0.4185(6) 0.048(2) Uani 1 1 d . . . . .
H97 H 0.269086 0.610897 0.448303 0.058 Uiso 1 1 calc R U . . .
C98 C 0.3511(6) 0.5184(6) 0.3822(5) 0.037(2) Uani 1 1 d . . . . .
H98 H 0.306441 0.489041 0.386064 0.045 Uiso 1 1 calc R U . . .
C99 C 0.1970(6) 0.6179(6) 0.2377(5) 0.0317(18) Uani 1 1 d . . . . .
C100 C 0.1567(6) 0.5822(6) 0.2980(5) 0.036(2) Uani 1 1 d . . . . .
H100 H 0.177676 0.517317 0.309980 0.044 Uiso 1 1 calc R U . . .
C101 C 0.0857(7) 0.6417(7) 0.3407(5) 0.043(2) Uani 1 1 d . . . . .
H101 H 0.059085 0.617395 0.382421 0.051 Uiso 1 1 calc R U . . .
C102 C 0.0534(7) 0.7362(6) 0.3227(5) 0.042(2) Uani 1 1 d . . . . .
H102 H 0.004046 0.776699 0.351745 0.050 Uiso 1 1 calc R U . . .
C103 C 0.0934(6) 0.7718(6) 0.2620(5) 0.038(2) Uani 1 1 d . . . . .
H103 H 0.071328 0.836647 0.249543 0.045 Uiso 1 1 calc R U . . .
C104 C 0.1656(6) 0.7124(6) 0.2196(5) 0.037(2) Uani 1 1 d . . . . .
H10E H 0.193237 0.736587 0.178292 0.045 Uiso 1 1 calc R U . . .
C105 C 0.2087(6) 0.5518(5) 0.1108(5) 0.0319(18) Uani 1 1 d . . . . .
C106 C 0.1077(6) 0.6102(6) 0.1120(5) 0.040(2) Uani 1 1 d . . . . .
H106 H 0.076677 0.646387 0.148431 0.048 Uiso 1 1 calc R U . . .
C107 C 0.0527(7) 0.6154(7) 0.0599(5) 0.044(2) Uani 1 1 d . . . . .
H107 H -0.015812 0.655120 0.061212 0.053 Uiso 1 1 calc R U . . .
C108 C 0.0963(7) 0.5637(7) 0.0062(5) 0.043(2) Uani 1 1 d . . . . .
H10H H 0.058138 0.567908 -0.029101 0.051 Uiso 1 1 calc R U . . .
C109 C 0.1964(7) 0.5056(6) 0.0045(5) 0.040(2) Uani 1 1 d . . . . .
H109 H 0.227372 0.470421 -0.032420 0.047 Uiso 1 1 calc R U . . .
C110 C 0.2512(6) 0.4990(6) 0.0568(5) 0.0350(19) Uani 1 1 d . . . . .
H110 H 0.319122 0.457649 0.055850 0.042 Uiso 1 1 calc R U . . .
C111 C 0.3714(6) 0.5887(6) 0.1393(5) 0.0329(18) Uani 1 1 d . . . . .
C112 C 0.4133(6) 0.6205(6) 0.1813(5) 0.0346(19) Uani 1 1 d . . . . .
H112 H 0.391244 0.620751 0.228809 0.041 Uiso 1 1 calc R U . . .
C113 C 0.4880(6) 0.6520(6) 0.1536(5) 0.040(2) Uani 1 1 d . . . . .
H113 H 0.518563 0.670897 0.182648 0.048 Uiso 1 1 calc R U . . .
C114 C 0.5171(7) 0.6556(6) 0.0840(5) 0.043(2) Uani 1 1 d . . . . .
H114 H 0.566831 0.678040 0.064899 0.052 Uiso 1 1 calc R U . . .
C115 C 0.4735(7) 0.6264(7) 0.0426(5) 0.045(2) Uani 1 1 d . . . . .
H115 H 0.493132 0.629560 -0.005327 0.055 Uiso 1 1 calc R U . . .
C116 C 0.4016(6) 0.5925(6) 0.0695(5) 0.039(2) Uani 1 1 d . . . . .
H116 H 0.373047 0.571876 0.040175 0.046 Uiso 1 1 calc R U . . .
C11A C 0.179(3) -0.070(2) -0.2562(16) 0.096(10) Uiso 0.5 1 d D . P A 1
H11E H 0.227071 -0.062911 -0.294048 0.144 Uiso 0.5 1 calc R U P A 1
H11F H 0.156865 -0.116675 -0.263701 0.144 Uiso 0.5 1 calc R U P A 1
H11G H 0.121161 -0.010687 -0.254135 0.144 Uiso 0.5 1 calc R U P A 1
C11C C 0.228(3) -0.100(3) -0.1865(17) 0.099(12) Uiso 0.5 1 d D . P A 1
H11A H 0.287827 -0.157050 -0.193778 0.119 Uiso 0.5 1 calc R U P A 1
H11B H 0.252605 -0.052489 -0.184342 0.119 Uiso 0.5 1 calc R U P A 1
C11B C 0.194(2) -0.0384(19) -0.2339(13) 0.074(7) Uiso 0.5 1 d D . P A 2
H11H H 0.239948 -0.021898 -0.269694 0.110 Uiso 0.5 1 calc R U P A 2
H11I H 0.169009 -0.076744 -0.251267 0.110 Uiso 0.5 1 calc R U P A 2
H11J H 0.138903 0.017803 -0.221198 0.110 Uiso 0.5 1 calc R U P A 2
C11D C 0.251(2) -0.0933(19) -0.1698(13) 0.060(6) Uiso 0.5 1 d D . P A 2
H11C H 0.307562 -0.149527 -0.182873 0.072 Uiso 0.5 1 calc R U P A 2
H11D H 0.277426 -0.054887 -0.152775 0.072 Uiso 0.5 1 calc R U P A 2
C119 C 0.1852(11) -0.1194(12) -0.1149(9) 0.094(5) Uani 1 1 d . . . . .
H11L H 0.156722 -0.164602 -0.116448 0.113 Uiso 1 1 calc R U . A 1
H11M H 0.128356 -0.061435 -0.105126 0.113 Uiso 1 1 calc R U . A 1
C120 C 0.2439(13) -0.1548(11) -0.0505(7) 0.087(4) Uani 1 1 d . . . . .
H12B H 0.253557 -0.103352 -0.036785 0.105 Uiso 1 1 calc R U . . .
H12C H 0.310186 -0.203096 -0.061714 0.105 Uiso 1 1 calc R U . . .
C121 C 0.1872(14) -0.1955(12) 0.0105(10) 0.112(6) Uani 1 1 d . . . . .
H12D H 0.185187 -0.250999 -0.002623 0.134 Uiso 1 1 calc R U . . .
H12E H 0.226922 -0.216208 0.050324 0.134 Uiso 1 1 calc R U . . .
C122 C 0.0849(14) -0.1352(13) 0.0334(10) 0.115(6) Uani 1 1 d . . . . .
H12F H 0.060742 -0.166918 0.074533 0.173 Uiso 1 1 calc R U . . .
H12G H 0.041764 -0.120765 -0.003127 0.173 Uiso 1 1 calc R U . . .
H12H H 0.084141 -0.077959 0.044169 0.173 Uiso 1 1 calc R U . . .
C123 C 0.201(2) 0.1850(16) -0.1712(13) 0.172(10) Uiso 1 1 d D . . . .
H12A H 0.176161 0.165161 -0.205103 0.259 Uiso 1 1 calc R U . . .
H12I H 0.262747 0.134969 -0.156045 0.259 Uiso 1 1 calc R U . . .
H12J H 0.151491 0.200306 -0.131617 0.259 Uiso 1 1 calc R U . . .
C124 C 0.2225(13) 0.2725(10) -0.2045(9) 0.102(5) Uiso 1 1 d D . . . .
H12K H 0.273845 0.256141 -0.244407 0.122 Uiso 1 1 calc R U . . .
C125 C 0.2606(12) 0.3031(10) -0.1532(8) 0.099(5) Uiso 1 1 d D . . . .
H12L H 0.222826 0.299492 -0.107755 0.119 Uiso 1 1 calc R U . . .
H12M H 0.331564 0.263018 -0.148511 0.119 Uiso 1 1 calc R U . . .
C126 C 0.2482(10) 0.4000(9) -0.1781(8) 0.084(4) Uiso 1 1 d D . . . .
H12N H 0.264504 0.426070 -0.142765 0.100 Uiso 1 1 calc R U . . .
H12O H 0.292856 0.402626 -0.220355 0.100 Uiso 1 1 calc R U . . .
C127 C 0.1444(11) 0.4523(10) -0.1922(9) 0.106(5) Uiso 1 1 d D . . . .
H12P H 0.134217 0.508645 -0.225611 0.128 Uiso 1 1 calc R U . . .
H12Q H 0.098640 0.467641 -0.150034 0.128 Uiso 1 1 calc R U . . .
C128 C 0.1391(15) 0.3704(12) -0.2245(12) 0.150 Uiso 1 1 d D U . . .
H12R H 0.073568 0.367635 -0.209311 0.180 Uiso 1 1 calc R U . . .
H12S H 0.143752 0.385239 -0.275086 0.180 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01864(15) 0.02612(16) 0.0421(2) -0.00455(12) -0.00183(12) -0.00862(12)
P1 0.0179(9) 0.0249(10) 0.0406(12) -0.0050(8) -0.0028(8) -0.0100(8)
P2 0.0188(10) 0.0240(10) 0.0422(12) -0.0029(9) -0.0014(8) -0.0079(8)
O1 0.019(3) 0.029(3) 0.044(3) -0.008(2) -0.001(2) -0.008(2)
O2 0.023(3) 0.036(3) 0.042(3) -0.008(3) -0.003(2) -0.012(2)
N1 0.015(3) 0.025(3) 0.035(4) -0.004(3) -0.003(3) -0.007(3)
N2 0.023(3) 0.031(4) 0.039(4) -0.004(3) -0.003(3) -0.009(3)
C1 0.010(3) 0.026(4) 0.036(4) -0.007(3) -0.002(3) -0.003(3)
C2 0.024(4) 0.025(4) 0.032(4) -0.002(3) -0.001(3) -0.010(3)
C3 0.017(4) 0.025(4) 0.035(4) -0.006(3) -0.002(3) -0.007(3)
C4 0.018(4) 0.025(4) 0.036(4) -0.003(3) -0.006(3) -0.010(3)
C5 0.013(3) 0.030(4) 0.032(4) -0.005(3) -0.004(3) -0.004(3)
C6 0.019(4) 0.015(3) 0.053(5) -0.016(3) 0.009(3) -0.011(3)
C7 0.035(4) 0.025(4) 0.030(4) -0.005(3) 0.004(3) -0.018(3)
C8 0.020(4) 0.023(4) 0.039(5) -0.003(3) -0.001(3) -0.010(3)
C9 0.014(3) 0.024(4) 0.042(5) -0.003(3) -0.009(3) -0.004(3)
C10 0.015(4) 0.024(4) 0.042(5) -0.008(3) -0.001(3) -0.005(3)
C11 0.013(3) 0.025(4) 0.044(5) -0.003(3) -0.003(3) -0.003(3)
C12 0.017(4) 0.029(4) 0.035(4) -0.005(3) -0.005(3) -0.007(3)
C13 0.016(4) 0.023(4) 0.041(5) -0.006(3) -0.003(3) -0.009(3)
C14 0.014(3) 0.025(4) 0.038(4) -0.008(3) 0.001(3) -0.007(3)
C15 0.015(4) 0.033(4) 0.038(5) -0.003(3) -0.001(3) -0.012(3)
C16 0.018(4) 0.027(4) 0.035(4) -0.005(3) -0.001(3) -0.011(3)
C17 0.026(4) 0.027(4) 0.036(4) -0.002(3) -0.001(3) -0.017(3)
C18 0.028(4) 0.022(4) 0.032(4) 0.001(3) -0.006(3) -0.008(3)
C19 0.023(4) 0.030(4) 0.029(4) -0.004(3) -0.003(3) -0.012(3)
C20 0.019(4) 0.031(4) 0.035(4) -0.005(3) -0.004(3) -0.013(3)
C21 0.015(4) 0.029(4) 0.036(4) -0.003(3) -0.006(3) -0.006(3)
C22 0.017(4) 0.028(4) 0.036(4) -0.005(3) -0.001(3) -0.009(3)
C23 0.016(4) 0.025(4) 0.044(5) -0.005(3) 0.000(3) -0.010(3)
C24 0.021(4) 0.023(4) 0.038(5) -0.005(3) 0.001(3) -0.012(3)
C25 0.018(4) 0.023(4) 0.036(4) -0.003(3) 0.002(3) -0.007(3)
C26 0.021(4) 0.030(4) 0.036(5) 0.001(3) -0.001(3) -0.012(3)
C27 0.017(4) 0.032(4) 0.036(5) -0.001(3) -0.006(3) -0.007(3)
C28 0.023(4) 0.023(4) 0.035(4) -0.001(3) -0.003(3) -0.009(3)
C29 0.025(4) 0.026(4) 0.036(5) -0.004(3) -0.005(3) -0.009(3)
C30 0.018(4) 0.037(5) 0.037(5) -0.003(4) -0.007(3) -0.012(3)
C31 0.025(4) 0.026(4) 0.039(5) -0.007(3) -0.004(3) -0.007(3)
C32 0.018(4) 0.027(4) 0.044(5) -0.009(3) -0.004(3) -0.009(3)
C33 0.020(4) 0.027(4) 0.046(5) -0.010(3) 0.001(3) -0.014(3)
C34 0.019(4) 0.035(4) 0.041(5) -0.007(4) 0.002(3) -0.016(3)
C35 0.026(4) 0.025(4) 0.042(5) -0.001(3) -0.004(3) -0.014(3)
C36 0.031(4) 0.032(4) 0.041(5) -0.001(4) -0.001(4) -0.017(4)
C37 0.027(4) 0.019(4) 0.043(5) -0.004(3) -0.005(3) -0.010(3)
C38 0.022(4) 0.023(4) 0.040(5) -0.005(3) -0.006(3) -0.007(3)
C39 0.014(4) 0.026(4) 0.044(5) -0.004(3) -0.003(3) -0.005(3)
C40 0.017(4) 0.025(4) 0.046(5) -0.004(3) -0.003(3) -0.002(3)
C41 0.011(3) 0.028(4) 0.043(5) -0.007(3) -0.001(3) -0.007(3)
C42 0.018(4) 0.032(4) 0.042(5) -0.008(4) 0.004(3) -0.010(3)
C43 0.018(4) 0.027(4) 0.037(5) -0.006(3) 0.004(3) -0.007(3)
C44 0.026(4) 0.035(4) 0.032(4) -0.008(3) 0.003(3) -0.012(4)
C45 0.029(4) 0.036(5) 0.028(4) -0.006(3) 0.002(3) -0.013(4)
C46 0.030(4) 0.032(4) 0.030(4) -0.003(3) -0.003(3) -0.010(4)
C47 0.023(4) 0.039(5) 0.034(4) -0.012(4) 0.001(3) -0.012(4)
C48 0.027(4) 0.037(5) 0.038(5) -0.011(4) -0.005(3) -0.015(4)
C49 0.028(4) 0.031(4) 0.044(5) -0.014(4) -0.003(4) -0.011(4)
C50 0.030(4) 0.022(4) 0.046(5) -0.013(3) -0.003(4) -0.013(3)
C51 0.031(4) 0.023(4) 0.050(5) -0.009(4) -0.003(4) -0.016(3)
C52 0.030(4) 0.027(4) 0.045(5) -0.007(4) -0.003(4) -0.011(4)
C53 0.021(4) 0.019(4) 0.049(5) -0.004(3) -0.003(3) -0.006(3)
C54 0.023(4) 0.021(4) 0.049(5) -0.008(3) 0.000(3) -0.005(3)
C55 0.022(4) 0.026(4) 0.044(5) -0.013(4) 0.001(3) -0.005(3)
C56 0.016(4) 0.031(4) 0.042(5) -0.013(4) 0.002(3) -0.001(3)
C57 0.022(4) 0.034(4) 0.036(5) -0.010(4) 0.003(3) -0.008(3)
C58 0.032(4) 0.031(4) 0.033(4) -0.011(3) 0.003(3) -0.014(4)
C59 0.027(4) 0.031(4) 0.040(5) -0.012(4) 0.002(3) -0.012(3)
C60 0.028(4) 0.030(4) 0.043(5) -0.012(4) -0.001(4) -0.010(4)
C61 0.017(4) 0.026(4) 0.039(5) -0.006(3) -0.001(3) -0.009(3)
C62 0.021(4) 0.029(4) 0.030(4) -0.005(3) 0.000(3) -0.011(3)
C63 0.021(4) 0.027(4) 0.034(4) -0.005(3) -0.001(3) -0.008(3)
C64 0.017(4) 0.024(4) 0.042(5) -0.008(3) 0.000(3) -0.010(3)
C65 0.021(4) 0.033(4) 0.044(5) -0.005(4) -0.004(3) -0.015(3)
C66 0.031(5) 0.050(6) 0.038(5) -0.001(4) -0.003(4) -0.020(4)
C67 0.022(4) 0.042(5) 0.045(5) -0.006(4) 0.003(3) -0.017(4)
C68 0.021(4) 0.040(5) 0.049(5) -0.001(4) -0.003(4) -0.016(4)
C69 0.018(4) 0.037(5) 0.041(5) -0.004(4) -0.005(3) -0.013(3)
C70 0.019(4) 0.024(4) 0.041(5) -0.007(3) 0.000(3) -0.009(3)
C71 0.026(4) 0.033(5) 0.046(5) -0.010(4) -0.004(4) -0.010(4)
C72 0.024(4) 0.031(4) 0.050(5) -0.014(4) 0.000(4) -0.007(4)
C73 0.023(4) 0.033(5) 0.059(6) -0.013(4) 0.002(4) -0.003(4)
C74 0.022(4) 0.037(5) 0.056(6) -0.010(4) -0.008(4) -0.006(4)
C75 0.021(4) 0.037(5) 0.044(5) -0.010(4) -0.002(3) -0.010(4)
C76 0.020(4) 0.028(4) 0.036(4) -0.005(3) -0.005(3) -0.011(3)
C77 0.020(4) 0.045(5) 0.042(5) -0.007(4) -0.002(3) -0.005(4)
C78 0.029(5) 0.062(6) 0.038(5) -0.011(5) -0.001(4) -0.008(4)
C79 0.033(5) 0.056(6) 0.033(5) 0.000(4) -0.006(4) -0.018(4)
C80 0.024(4) 0.034(5) 0.045(5) -0.002(4) -0.008(4) -0.011(4)
C81 0.024(4) 0.030(4) 0.042(5) -0.004(3) -0.006(3) -0.016(3)
C82 0.021(4) 0.036(5) 0.045(5) -0.006(4) -0.003(3) -0.016(4)
C83 0.020(4) 0.029(4) 0.064(6) -0.007(4) -0.007(4) -0.012(3)
C84 0.035(5) 0.043(5) 0.046(5) 0.008(4) -0.013(4) -0.022(4)
C85 0.030(5) 0.050(6) 0.047(6) -0.003(4) -0.002(4) -0.018(4)
C86 0.022(4) 0.033(4) 0.048(5) -0.006(4) -0.004(3) -0.014(3)
C87 0.015(4) 0.023(4) 0.048(5) -0.005(3) -0.003(3) -0.005(3)
C88 0.019(4) 0.036(5) 0.040(5) -0.001(4) -0.007(3) -0.010(3)
C89 0.024(4) 0.045(5) 0.038(5) -0.001(4) 0.001(3) -0.013(4)
C90 0.022(4) 0.035(5) 0.053(6) 0.001(4) -0.001(4) -0.011(4)
C91 0.015(4) 0.029(4) 0.053(6) -0.002(4) -0.004(3) -0.007(3)
C92 0.018(4) 0.038(5) 0.040(5) -0.006(4) -0.003(3) -0.011(3)
C93 0.026(4) 0.032(4) 0.043(5) -0.005(4) -0.005(4) -0.009(4)
C94 0.028(5) 0.032(5) 0.070(7) -0.014(4) -0.002(4) -0.015(4)
C95 0.032(5) 0.039(5) 0.088(8) -0.020(5) -0.003(5) -0.018(4)
C96 0.039(6) 0.036(5) 0.092(9) -0.031(5) -0.003(5) -0.011(4)
C97 0.035(5) 0.049(6) 0.066(7) -0.021(5) 0.009(5) -0.021(5)
C98 0.028(4) 0.034(5) 0.054(6) -0.014(4) 0.001(4) -0.014(4)
C99 0.022(4) 0.028(4) 0.044(5) -0.008(4) -0.004(3) -0.008(3)
C100 0.027(4) 0.033(5) 0.048(5) -0.004(4) -0.001(4) -0.012(4)
C101 0.034(5) 0.048(6) 0.048(6) -0.012(4) 0.009(4) -0.021(4)
C102 0.032(5) 0.037(5) 0.057(6) -0.013(4) 0.007(4) -0.017(4)
C103 0.023(4) 0.029(4) 0.060(6) -0.012(4) 0.001(4) -0.009(3)
C104 0.029(4) 0.030(4) 0.049(5) -0.005(4) 0.000(4) -0.011(4)
C105 0.025(4) 0.023(4) 0.044(5) -0.002(3) -0.003(3) -0.008(3)
C106 0.028(5) 0.033(5) 0.055(6) -0.009(4) -0.002(4) -0.007(4)
C107 0.026(5) 0.041(5) 0.063(7) -0.003(5) -0.015(4) -0.009(4)
C108 0.043(5) 0.043(5) 0.048(6) 0.003(4) -0.018(4) -0.022(4)
C109 0.044(5) 0.036(5) 0.043(5) -0.005(4) -0.005(4) -0.020(4)
C110 0.029(4) 0.032(4) 0.042(5) -0.003(4) -0.001(4) -0.011(4)
C111 0.024(4) 0.023(4) 0.047(5) -0.002(3) -0.003(4) -0.006(3)
C112 0.022(4) 0.025(4) 0.054(6) -0.009(4) -0.001(4) -0.006(3)
C113 0.024(4) 0.025(4) 0.070(7) -0.007(4) -0.005(4) -0.009(3)
C114 0.026(4) 0.030(5) 0.068(7) -0.004(4) 0.005(4) -0.010(4)
C115 0.033(5) 0.049(6) 0.053(6) -0.005(5) 0.005(4) -0.020(4)
C116 0.028(4) 0.039(5) 0.051(6) -0.001(4) -0.008(4) -0.015(4)
C119 0.066(9) 0.096(12) 0.114(13) -0.018(10) -0.008(9) -0.026(9)
C120 0.115(13) 0.078(10) 0.073(10) -0.013(8) -0.023(9) -0.036(9)
C121 0.108(14) 0.083(12) 0.126(16) -0.015(11) 0.000(12) -0.024(11)
C122 0.107(15) 0.109(14) 0.141(17) -0.023(12) -0.041(12) -0.040(12)
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'
P P 0.1023 0.0942 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Pt1 C6 78.8(3) . . ?
C7 Pt1 P2 90.8(2) . . ?
C6 Pt1 P2 169.5(2) . . ?
C7 Pt1 P1 167.3(2) . . ?
C6 Pt1 P1 90.8(2) . . ?
P2 Pt1 P1 99.73(7) . . ?
C93 P1 C87 105.3(4) . . ?
C93 P1 C81 102.8(4) . . ?
C87 P1 C81 101.8(4) . . ?
C93 P1 Pt1 121.4(3) . . ?
C87 P1 Pt1 110.0(3) . . ?
C81 P1 Pt1 113.6(3) . . ?
C105 P2 C99 103.4(4) . . ?
C105 P2 C111 103.3(4) . . ?
C99 P2 C111 104.6(4) . . ?
C105 P2 Pt1 112.3(3) . . ?
C99 P2 Pt1 113.6(3) . . ?
C111 P2 Pt1 118.0(3) . . ?
C62 N1 C63 122.4(7) . . ?
C80 N2 C76 117.2(7) . . ?
C10 C1 C14 117.3(7) . . ?
C10 C1 C61 126.5(7) . . ?
C14 C1 C61 114.8(7) . . ?
C3 C2 C16 120.7(7) . . ?
C3 C2 C61 120.9(7) . . ?
C16 C2 C61 117.1(7) . . ?
C2 C3 C19 119.1(7) . . ?
C2 C3 C63 122.8(7) . . ?
C19 C3 C63 117.4(6) . . ?
O1 C4 C5 124.0(7) . . ?
O1 C4 C63 119.6(7) . . ?
C5 C4 C63 116.4(6) . . ?
C6 C5 C20 120.4(7) . . ?
C6 C5 C4 121.5(7) . . ?
C20 C5 C4 117.2(7) . . ?
C5 C6 C23 119.8(7) . . ?
C5 C6 Pt1 124.8(5) . . ?
C23 C6 Pt1 114.7(6) . . ?
C8 C7 C25 115.7(7) . . ?
C8 C7 Pt1 129.6(6) . . ?
C25 C7 Pt1 114.3(6) . . ?
C7 C8 C28 121.7(7) . . ?
C7 C8 C9 128.0(7) . . ?
C28 C8 C9 106.4(6) . . ?
O2 C9 C8 129.8(7) . . ?
O2 C9 C10 127.7(7) . . ?
C8 C9 C10 102.5(6) . . ?
C1 C10 C11 119.5(7) . . ?
C1 C10 C9 131.6(7) . . ?
C11 C10 C9 104.1(7) . . ?
C12 C11 C10 123.6(7) . . ?
C12 C11 C28 118.8(7) . . ?
C10 C11 C28 110.2(7) . . ?
C11 C12 C13 116.5(7) . . ?
C11 C12 C30 121.2(7) . . ?
C13 C12 C30 109.5(7) . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 C32 123.2(7) . . ?
C12 C13 C32 106.2(7) . . ?
C13 C14 C15 117.7(7) . . ?
C13 C14 C1 119.1(7) . . ?
C15 C14 C1 118.2(7) . . ?
C34 C15 C16 117.9(7) . . ?
C34 C15 C14 118.5(7) . . ?
C16 C15 C14 116.8(7) . . ?
C17 C16 C2 116.8(7) . . ?
C17 C16 C15 119.2(7) . . ?
C2 C16 C15 120.0(7) . . ?
C16 C17 C36 122.2(7) . . ?
C16 C17 C18 120.2(7) . . ?
C36 C17 C18 107.8(7) . . ?
C19 C18 C17 119.2(7) . . ?
C19 C18 C38 122.5(7) . . ?
C17 C18 C38 108.0(7) . . ?
C18 C19 C3 118.4(7) . . ?
C18 C19 C20 119.5(7) . . ?
C3 C19 C20 115.0(7) . . ?
C21 C20 C5 117.4(7) . . ?
C21 C20 C19 117.8(7) . . ?
C5 C20 C19 120.2(7) . . ?
C20 C21 C22 119.5(7) . . ?
C20 C21 C39 121.5(7) . . ?
C22 C21 C39 107.8(7) . . ?
C23 C22 C21 119.9(7) . . ?
C23 C22 C41 122.8(7) . . ?
C21 C22 C41 107.8(7) . . ?
C22 C23 C6 115.8(7) . . ?
C22 C23 C24 118.3(7) . . ?
C6 C23 C24 123.0(7) . . ?
C43 C24 C23 117.5(7) . . ?
C43 C24 C25 117.2(7) . . ?
C23 C24 C25 118.2(7) . . ?
C26 C25 C24 117.6(7) . . ?
C26 C25 C7 118.5(7) . . ?
C24 C25 C7 120.0(7) . . ?
C25 C26 C45 124.4(7) . . ?
C25 C26 C27 119.9(7) . . ?
C45 C26 C27 106.6(7) . . ?
C28 C27 C26 117.2(7) . . ?
C28 C27 C29 120.1(7) . . ?
C26 C27 C29 108.9(7) . . ?
C27 C28 C8 121.9(7) . . ?
C27 C28 C11 121.0(7) . . ?
C8 C28 C11 109.5(7) . . ?
C30 C29 C46 120.5(7) . . ?
C30 C29 C27 119.4(7) . . ?
C46 C29 C27 106.9(7) . . ?
C29 C30 C31 119.3(7) . . ?
C29 C30 C12 119.2(7) . . ?
C31 C30 C12 107.6(7) . . ?
C48 C31 C30 120.9(8) . . ?
C48 C31 C32 119.1(7) . . ?
C30 C31 C32 107.1(7) . . ?
C33 C32 C13 118.8(8) . . ?
C33 C32 C31 120.6(7) . . ?
C13 C32 C31 109.4(7) . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 C50 120.0(8) . . ?
C34 C33 C50 108.3(7) . . ?
C15 C34 C33 121.6(8) . . ?
C15 C34 C35 121.9(7) . . ?
C33 C34 C35 106.6(7) . . ?
C36 C35 C51 120.7(7) . . ?
C36 C35 C34 119.3(8) . . ?
C51 C35 C34 109.3(7) . . ?
C35 C36 C17 119.2(8) . . ?
C35 C36 C37 119.5(8) . . ?
C17 C36 C37 108.8(7) . . ?
C53 C37 C38 120.1(7) . . ?
C53 C37 C36 120.5(8) . . ?
C38 C37 C36 106.6(7) . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 C18 117.6(7) . . ?
C37 C38 C18 108.5(7) . . ?
C38 C39 C40 119.6(7) . . ?
C38 C39 C21 120.4(7) . . ?
C40 C39 C21 108.6(7) . . ?
C54 C40 C39 120.2(7) . . ?
C54 C40 C41 119.3(8) . . ?
C39 C40 C41 106.8(7) . . ?
C42 C41 C22 119.0(7) . . ?
C42 C41 C40 121.6(7) . . ?
C22 C41 C40 108.8(7) . . ?
C41 C42 C43 119.8(7) . . ?
C41 C42 C56 118.7(7) . . ?
C43 C42 C56 109.5(7) . . ?
C24 C43 C42 122.4(8) . . ?
C24 C43 C44 122.4(7) . . ?
C42 C43 C44 106.3(7) . . ?
C45 C44 C43 120.4(7) . . ?
C45 C44 C57 119.1(8) . . ?
C43 C44 C57 108.7(7) . . ?
C44 C45 C26 117.9(8) . . ?
C44 C45 C46 121.2(8) . . ?
C26 C45 C46 109.4(7) . . ?
C47 C46 C29 120.0(7) . . ?
C47 C46 C45 119.8(7) . . ?
C29 C46 C45 108.0(7) . . ?
C46 C47 C58 119.6(7) . . ?
C46 C47 C48 119.9(7) . . ?
C58 C47 C48 107.6(7) . . ?
C31 C48 C49 120.5(8) . . ?
C31 C48 C47 119.2(8) . . ?
C49 C48 C47 108.4(7) . . ?
C50 C49 C48 119.7(7) . . ?
C50 C49 C59 118.9(8) . . ?
C48 C49 C59 108.0(7) . . ?
C49 C50 C51 121.0(8) . . ?
C49 C50 C33 119.9(8) . . ?
C51 C50 C33 107.9(7) . . ?
C52 C51 C50 120.1(8) . . ?
C52 C51 C35 119.6(8) . . ?
C50 C51 C35 107.8(7) . . ?
C51 C52 C60 118.9(8) . . ?
C51 C52 C53 120.1(8) . . ?
C60 C52 C53 108.9(7) . . ?
C37 C53 C52 119.4(7) . . ?
C37 C53 C54 119.6(7) . . ?
C52 C53 C54 107.4(8) . . ?
C40 C54 C55 119.6(8) . . ?
C40 C54 C53 119.8(8) . . ?
C55 C54 C53 108.7(7) . . ?
C56 C55 C54 120.3(8) . . ?
C56 C55 C60 119.3(8) . . ?
C54 C55 C60 107.6(7) . . ?
C55 C56 C57 120.4(8) . . ?
C55 C56 C42 120.4(8) . . ?
C57 C56 C42 107.2(7) . . ?
C58 C57 C56 120.9(8) . . ?
C58 C57 C44 120.1(7) . . ?
C56 C57 C44 108.0(7) . . ?
C57 C58 C47 120.1(7) . . ?
C57 C58 C59 118.9(8) . . ?
C47 C58 C59 108.5(7) . . ?
C60 C59 C58 121.1(8) . . ?
C60 C59 C49 119.7(8) . . ?
C58 C59 C49 107.5(7) . . ?
C59 C60 C52 121.1(8) . . ?
C59 C60 C55 119.2(8) . . ?
C52 C60 C55 107.3(7) . . ?
C2 C61 C62 110.9(6) . . ?
C2 C61 C1 101.9(6) . . ?
C62 C61 C1 115.6(6) . . ?
C2 C61 C64 107.5(6) . . ?
C62 C61 C64 106.8(6) . . ?
C1 C61 C64 113.9(6) . . ?
N1 C62 C70 114.9(7) . . ?
N1 C62 C61 126.0(7) . . ?
C70 C62 C61 118.7(6) . . ?
N1 C63 C3 115.6(6) . . ?
N1 C63 C76 107.7(6) . . ?
C3 C63 C76 107.8(6) . . ?
N1 C63 C4 107.5(6) . . ?
C3 C63 C4 111.0(6) . . ?
C76 C63 C4 106.9(6) . . ?
C65 C64 C69 119.2(7) . . ?
C65 C64 C61 117.4(7) . . ?
C69 C64 C61 123.4(7) . . ?
C64 C65 C66 120.9(7) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C67 C66 C65 119.0(8) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C68 C67 C66 120.5(8) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 121.0(8) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C68 C69 C64 119.4(8) . . ?
C68 C69 H69A 120.3 . . ?
C64 C69 H69A 120.3 . . ?
C71 C70 C75 118.7(7) . . ?
C71 C70 C62 118.4(7) . . ?
C75 C70 C62 122.8(7) . . ?
C72 C71 C70 121.3(8) . . ?
C72 C71 H71 119.3 . . ?
C70 C71 H71 119.3 . . ?
C73 C72 C71 119.4(8) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 C74 119.9(8) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C75 120.7(8) . . ?
C73 C74 H74 119.6 . . ?
C75 C74 H74 119.6 . . ?
C70 C75 C74 119.9(8) . . ?
C70 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
N2 C76 C77 122.5(8) . . ?
N2 C76 C63 115.1(7) . . ?
C77 C76 C63 122.4(7) . . ?
C78 C77 C76 118.9(8) . . ?
C78 C77 H77 120.6 . . ?
C76 C77 H77 120.6 . . ?
C77 C78 C79 119.5(9) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C80 C79 C78 117.6(8) . . ?
C80 C79 H79 121.2 . . ?
C78 C79 H79 121.2 . . ?
N2 C80 C79 124.4(8) . . ?
N2 C80 H80 117.8 . . ?
C79 C80 H80 117.8 . . ?
C86 C81 C82 118.7(8) . . ?
C86 C81 P1 123.4(6) . . ?
C82 C81 P1 117.9(7) . . ?
C83 C82 C81 120.3(8) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 120.7(8) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 H83 119.6 . . ?
C85 C84 C83 119.4(9) . . ?
C85 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
C84 C85 C86 120.6(9) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C81 C86 C85 120.2(8) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C88 C87 C92 118.7(7) . . ?
C88 C87 P1 120.1(6) . . ?
C92 C87 P1 121.1(7) . . ?
C87 C88 C89 121.3(8) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C90 C89 C88 119.6(9) . . ?
C90 C89 H89A 120.2 . . ?
C88 C89 H89A 120.2 . . ?
C91 C90 C89 120.0(8) . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.6(8) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C91 C92 C87 119.8(8) . . ?
C91 C92 H92 120.1 . . ?
C87 C92 H92 120.1 . . ?
C94 C93 C98 118.7(8) . . ?
C94 C93 P1 124.2(7) . . ?
C98 C93 P1 117.2(6) . . ?
C95 C94 C93 121.1(9) . . ?
C95 C94 H94 119.5 . . ?
C93 C94 H94 119.5 . . ?
C94 C95 C96 120.2(9) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C97 C96 C95 120.0(9) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C98 120.8(9) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 H97 119.6 . . ?
C97 C98 C93 119.3(8) . . ?
C97 C98 H98 120.4 . . ?
C93 C98 H98 120.4 . . ?
C104 C99 C100 120.3(8) . . ?
C104 C99 P2 121.8(7) . . ?
C100 C99 P2 117.7(6) . . ?
C101 C100 C99 119.7(8) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C102 C101 C100 120.4(9) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 H101 119.8 . . ?
C101 C102 C103 119.8(9) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.0(8) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C99 C104 C103 119.8(9) . . ?
C99 C104 H10E 120.1 . . ?
C103 C104 H10E 120.1 . . ?
C110 C105 C106 118.1(8) . . ?
C110 C105 P2 119.5(6) . . ?
C106 C105 P2 122.3(7) . . ?
C107 C106 C105 120.0(9) . . ?
C107 C106 H106 120.0 . . ?
C105 C106 H106 120.0 . . ?
C108 C107 C106 121.1(9) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C107 C108 C109 119.3(9) . . ?
C107 C108 H10H 120.3 . . ?
C109 C108 H10H 120.3 . . ?
C110 C109 C108 119.9(9) . . ?
C110 C109 H109 120.0 . . ?
C108 C109 H109 120.0 . . ?
C109 C110 C105 121.5(8) . . ?
C109 C110 H110 119.2 . . ?
C105 C110 H110 119.2 . . ?
C116 C111 C112 119.2(8) . . ?
C116 C111 P2 122.6(7) . . ?
C112 C111 P2 118.1(7) . . ?
C111 C112 C113 120.1(9) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.1(9) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C115 C114 C113 119.4(8) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C115 C116 121.3(10) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C111 119.9(9) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
C11C C11A H11E 109.5 . . ?
C11C C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C11C C11A H11G 109.5 . . ?
H11E C11A H11G 109.5 . . ?
H11F C11A H11G 109.5 . . ?
C119 C11C C11A 130(3) . . ?
C119 C11C H11A 104.8 . . ?
C11A C11C H11A 104.8 . . ?
C119 C11C H11B 104.8 . . ?
C11A C11C H11B 104.8 . . ?
H11A C11C H11B 105.8 . . ?
C11D C11B H11H 109.5 . . ?
C11D C11B H11I 109.5 . . ?
H11H C11B H11I 109.5 . . ?
C11D C11B H11J 109.5 . . ?
H11H C11B H11J 109.5 . . ?
H11I C11B H11J 109.5 . . ?
C119 C11D C11B 111(2) . . ?
C119 C11D H11C 109.4 . . ?
C11B C11D H11C 109.4 . . ?
C119 C11D H11D 109.4 . . ?
C11B C11D H11D 109.4 . . ?
H11C C11D H11D 108.0 . . ?
C11D C119 C120 105.3(15) . . ?
C11C C119 C120 125.0(19) . . ?
C11C C119 H11L 106.1 . . ?
C120 C119 H11L 106.1 . . ?
C11C C119 H11M 106.1 . . ?
C120 C119 H11M 106.1 . . ?
H11L C119 H11M 106.3 . . ?
C119 C120 C121 110.9(15) . . ?
C119 C120 H12B 109.5 . . ?
C121 C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
C121 C120 H12C 109.5 . . ?
H12B C120 H12C 108.1 . . ?
C122 C121 C120 118.0(16) . . ?
C122 C121 H12D 107.8 . . ?
C120 C121 H12D 107.8 . . ?
C122 C121 H12E 107.8 . . ?
C120 C121 H12E 107.8 . . ?
H12D C121 H12E 107.1 . . ?
C121 C122 H12F 109.5 . . ?
C121 C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
C121 C122 H12H 109.5 . . ?
H12F C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12I 109.5 . . ?
H12A C123 H12I 109.5 . . ?
C124 C123 H12J 109.5 . . ?
H12A C123 H12J 109.5 . . ?
H12I C123 H12J 109.5 . . ?
C125 C124 C128 94.8(11) . . ?
C125 C124 C123 109.8(15) . . ?
C128 C124 C123 123.9(17) . . ?
C125 C124 H12K 109.0 . . ?
C128 C124 H12K 109.0 . . ?
C123 C124 H12K 109.0 . . ?
C126 C125 C124 107.4(12) . . ?
C126 C125 H12L 110.2 . . ?
C124 C125 H12L 110.2 . . ?
C126 C125 H12M 110.2 . . ?
C124 C125 H12M 110.2 . . ?
H12L C125 H12M 108.5 . . ?
C127 C126 C125 107.0(12) . . ?
C127 C126 H12N 110.3 . . ?
C125 C126 H12N 110.3 . . ?
C127 C126 H12O 110.3 . . ?
C125 C126 H12O 110.3 . . ?
H12N C126 H12O 108.6 . . ?
C126 C127 C128 93.6(11) . . ?
C126 C127 H12P 113.0 . . ?
C128 C127 H12P 113.0 . . ?
C126 C127 H12Q 113.0 . . ?
C128 C127 H12Q 113.0 . . ?
H12P C127 H12Q 110.4 . . ?
C124 C128 C127 114.5(12) . . ?
C124 C128 H12R 108.6 . . ?
C127 C128 H12R 108.6 . . ?
C124 C128 H12S 108.6 . . ?
C127 C128 H12S 108.6 . . ?
H12R C128 H12S 107.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C7 2.041(8) . ?
Pt1 C6 2.045(7) . ?
Pt1 P2 2.344(2) . ?
Pt1 P1 2.363(2) . ?
P1 C93 1.827(9) . ?
P1 C87 1.829(8) . ?
P1 C81 1.838(9) . ?
P2 C105 1.831(9) . ?
P2 C99 1.833(8) . ?
P2 C111 1.846(9) . ?
O1 C4 1.210(9) . ?
O2 C9 1.192(10) . ?
N1 C62 1.280(10) . ?
N1 C63 1.457(9) . ?
N2 C80 1.335(11) . ?
N2 C76 1.354(10) . ?
C1 C10 1.389(11) . ?
C1 C14 1.480(11) . ?
C1 C61 1.547(11) . ?
C2 C3 1.369(11) . ?
C2 C16 1.439(11) . ?
C2 C61 1.523(10) . ?
C3 C19 1.444(10) . ?
C3 C63 1.491(11) . ?
C4 C5 1.491(11) . ?
C4 C63 1.582(10) . ?
C5 C6 1.379(11) . ?
C5 C20 1.444(11) . ?
C6 C23 1.453(11) . ?
C7 C8 1.373(11) . ?
C7 C25 1.482(11) . ?
C8 C28 1.416(11) . ?
C8 C9 1.517(11) . ?
C9 C10 1.575(10) . ?
C10 C11 1.420(12) . ?
C11 C12 1.382(11) . ?
C11 C28 1.450(11) . ?
C12 C13 1.433(11) . ?
C12 C30 1.450(11) . ?
C13 C14 1.393(11) . ?
C13 C32 1.442(11) . ?
C14 C15 1.471(11) . ?
C15 C34 1.406(11) . ?
C15 C16 1.455(11) . ?
C16 C17 1.403(11) . ?
C17 C36 1.432(12) . ?
C17 C18 1.433(11) . ?
C18 C19 1.376(11) . ?
C18 C38 1.447(11) . ?
C19 C20 1.461(10) . ?
C20 C21 1.396(11) . ?
C21 C22 1.437(11) . ?
C21 C39 1.444(11) . ?
C22 C23 1.417(11) . ?
C22 C41 1.438(11) . ?
C23 C24 1.466(12) . ?
C24 C43 1.420(11) . ?
C24 C25 1.478(10) . ?
C25 C26 1.410(11) . ?
C26 C45 1.434(11) . ?
C26 C27 1.448(10) . ?
C27 C28 1.371(11) . ?
C27 C29 1.459(11) . ?
C29 C30 1.400(11) . ?
C29 C46 1.441(11) . ?
C30 C31 1.433(11) . ?
C31 C48 1.400(11) . ?
C31 C32 1.453(12) . ?
C32 C33 1.374(11) . ?
C33 C34 1.446(12) . ?
C33 C50 1.459(11) . ?
C34 C35 1.452(11) . ?
C35 C36 1.391(12) . ?
C35 C51 1.437(12) . ?
C36 C37 1.456(11) . ?
C37 C53 1.390(12) . ?
C37 C38 1.438(11) . ?
C38 C39 1.389(11) . ?
C39 C40 1.443(12) . ?
C40 C54 1.396(12) . ?
C40 C41 1.446(11) . ?
C41 C42 1.379(12) . ?
C42 C43 1.447(11) . ?
C42 C56 1.451(12) . ?
C43 C44 1.449(12) . ?
C44 C45 1.377(12) . ?
C44 C57 1.457(12) . ?
C45 C46 1.444(12) . ?
C46 C47 1.389(12) . ?
C47 C58 1.450(12) . ?
C47 C48 1.457(11) . ?
C48 C49 1.445(12) . ?
C49 C50 1.393(12) . ?
C49 C59 1.463(11) . ?
C50 C51 1.435(12) . ?
C51 C52 1.406(12) . ?
C52 C60 1.443(12) . ?
C52 C53 1.451(12) . ?
C53 C54 1.453(11) . ?
C54 C55 1.441(12) . ?
C55 C56 1.391(12) . ?
C55 C60 1.475(11) . ?
C56 C57 1.440(12) . ?
C57 C58 1.390(11) . ?
C58 C59 1.453(12) . ?
C59 C60 1.388(12) . ?
C61 C62 1.542(11) . ?
C61 C64 1.549(10) . ?
C62 C70 1.505(10) . ?
C63 C76 1.538(11) . ?
C64 C65 1.375(12) . ?
C64 C69 1.402(11) . ?
C65 C66 1.402(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.377(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.368(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(11) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9500 . ?
C70 C71 1.392(12) . ?
C70 C75 1.392(11) . ?
C71 C72 1.392(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.380(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.386(13) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(12) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.391(12) . ?
C77 C78 1.375(13) . ?
C77 H77 0.9500 . ?
C78 C79 1.395(13) . ?
C78 H78 0.9500 . ?
C79 C80 1.380(13) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C86 1.390(12) . ?
C81 C82 1.406(12) . ?
C82 C83 1.379(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(13) . ?
C83 H83 0.9500 . ?
C84 C85 1.376(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.398(13) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.378(12) . ?
C87 C92 1.406(11) . ?
C88 C89 1.393(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.384(12) . ?
C89 H89A 0.9500 . ?
C90 C91 1.377(13) . ?
C90 H90 0.9500 . ?
C91 C92 1.390(11) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.388(12) . ?
C93 C98 1.426(12) . ?
C94 C95 1.380(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.389(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.379(13) . ?
C96 H96 0.9500 . ?
C97 C98 1.390(13) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C104 1.385(12) . ?
C99 C100 1.388(12) . ?
C100 C101 1.388(12) . ?
C100 H100 0.9500 . ?
C101 C102 1.384(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.391(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.390(12) . ?
C103 H103 0.9500 . ?
C104 H10E 0.9500 . ?
C105 C110 1.398(12) . ?
C105 C106 1.400(12) . ?
C106 C107 1.395(13) . ?
C106 H106 0.9500 . ?
C107 C108 1.384(14) . ?
C107 H107 0.9500 . ?
C108 C109 1.389(13) . ?
C108 H10H 0.9500 . ?
C109 C110 1.386(12) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C116 1.389(13) . ?
C111 C112 1.396(12) . ?
C112 C113 1.401(12) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.378(14) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(12) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C11A C11C 1.575(19) . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C11A H11G 0.9800 . ?
C11C C119 1.50(4) . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11B C11D 1.556(18) . ?
C11B H11H 0.9800 . ?
C11B H11I 0.9800 . ?
C11B H11J 0.9800 . ?
C11D C119 1.47(3) . ?
C11D H11C 0.9900 . ?
C11D H11D 0.9900 . ?
C119 C120 1.55(2) . ?
C119 H11L 0.9900 . ?
C119 H11M 0.9900 . ?
C120 C121 1.56(2) . ?
C120 H12B 0.9900 . ?
C120 H12C 0.9900 . ?
C121 C122 1.47(2) . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C122 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C123 C124 1.575(17) . ?
C123 H12A 0.9800 . ?
C123 H12I 0.9800 . ?
C123 H12J 0.9800 . ?
C124 C125 1.490(15) . ?
C124 C128 1.572(16) . ?
C124 H12K 1.0000 . ?
C125 C126 1.489(14) . ?
C125 H12L 0.9900 . ?
C125 H12M 0.9900 . ?
C126 C127 1.464(14) . ?
C126 H12N 0.9900 . ?
C126 H12O 0.9900 . ?
C127 C128 1.607(16) . ?
C127 H12P 0.9900 . ?
C127 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C128 H12S 0.9900 . ?
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
_geom_torsion_publ_flag
C16 C2 C3 C19 7.3(12) . . . . ?
C61 C2 C3 C19 -159.9(7) . . . . ?
C16 C2 C3 C63 177.5(7) . . . . ?
C61 C2 C3 C63 10.2(12) . . . . ?
O1 C4 C5 C6 -34.2(12) . . . . ?
C63 C4 C5 C6 144.1(7) . . . . ?
O1 C4 C5 C20 157.1(7) . . . . ?
C63 C4 C5 C20 -24.6(10) . . . . ?
C20 C5 C6 C23 3.8(11) . . . . ?
C4 C5 C6 C23 -164.6(7) . . . . ?
C20 C5 C6 Pt1 174.1(5) . . . . ?
C4 C5 C6 Pt1 5.7(11) . . . . ?
C25 C7 C8 C28 -13.2(11) . . . . ?
Pt1 C7 C8 C28 175.0(6) . . . . ?
C25 C7 C8 C9 141.5(8) . . . . ?
Pt1 C7 C8 C9 -30.3(12) . . . . ?
C7 C8 C9 O2 45.0(13) . . . . ?
C28 C8 C9 O2 -157.2(8) . . . . ?
C7 C8 C9 C10 -132.2(8) . . . . ?
C28 C8 C9 C10 25.5(8) . . . . ?
C14 C1 C10 C11 6.4(10) . . . . ?
C61 C1 C10 C11 172.5(7) . . . . ?
C14 C1 C10 C9 -144.6(8) . . . . ?
C61 C1 C10 C9 21.4(12) . . . . ?
O2 C9 C10 C1 -48.7(13) . . . . ?
C8 C9 C10 C1 128.6(8) . . . . ?
O2 C9 C10 C11 157.1(8) . . . . ?
C8 C9 C10 C11 -25.6(7) . . . . ?
C1 C10 C11 C12 8.3(11) . . . . ?
C9 C10 C11 C12 166.3(7) . . . . ?
C1 C10 C11 C28 -141.1(7) . . . . ?
C9 C10 C11 C28 16.9(8) . . . . ?
C10 C11 C12 C13 -11.9(11) . . . . ?
C28 C11 C12 C13 135.1(8) . . . . ?
C10 C11 C12 C30 -149.5(8) . . . . ?
C28 C11 C12 C30 -2.5(11) . . . . ?
C11 C12 C13 C14 0.5(11) . . . . ?
C30 C12 C13 C14 142.7(7) . . . . ?
C11 C12 C13 C32 -147.1(7) . . . . ?
C30 C12 C13 C32 -4.8(8) . . . . ?
C12 C13 C14 C15 -141.0(7) . . . . ?
C32 C13 C14 C15 1.1(11) . . . . ?
C12 C13 C14 C1 13.7(10) . . . . ?
C32 C13 C14 C1 155.8(7) . . . . ?
C10 C1 C14 C13 -17.1(10) . . . . ?
C61 C1 C14 C13 175.3(6) . . . . ?
C10 C1 C14 C15 137.5(7) . . . . ?
C61 C1 C14 C15 -30.2(9) . . . . ?
C13 C14 C15 C34 -3.6(10) . . . . ?
C1 C14 C15 C34 -158.5(7) . . . . ?
C13 C14 C15 C16 147.1(7) . . . . ?
C1 C14 C15 C16 -7.8(10) . . . . ?
C3 C2 C16 C17 13.4(11) . . . . ?
C61 C2 C16 C17 -178.9(7) . . . . ?
C3 C2 C16 C15 -143.9(8) . . . . ?
C61 C2 C16 C15 23.8(10) . . . . ?
C34 C15 C16 C17 5.7(11) . . . . ?
C14 C15 C16 C17 -145.1(7) . . . . ?
C34 C15 C16 C2 162.5(7) . . . . ?
C14 C15 C16 C2 11.6(10) . . . . ?
C2 C16 C17 C36 -160.8(7) . . . . ?
C15 C16 C17 C36 -3.3(12) . . . . ?
C2 C16 C17 C18 -19.2(11) . . . . ?
C15 C16 C17 C18 138.3(8) . . . . ?
C16 C17 C18 C19 4.0(12) . . . . ?
C36 C17 C18 C19 150.5(8) . . . . ?
C16 C17 C18 C38 -142.0(8) . . . . ?
C36 C17 C18 C38 4.5(9) . . . . ?
C17 C18 C19 C3 17.1(12) . . . . ?
C38 C18 C19 C3 158.0(8) . . . . ?
C17 C18 C19 C20 -131.9(8) . . . . ?
C38 C18 C19 C20 9.0(12) . . . . ?
C2 C3 C19 C18 -22.9(11) . . . . ?
C63 C3 C19 C18 166.4(7) . . . . ?
C2 C3 C19 C20 127.4(8) . . . . ?
C63 C3 C19 C20 -43.3(10) . . . . ?
C6 C5 C20 C21 18.3(11) . . . . ?
C4 C5 C20 C21 -172.8(7) . . . . ?
C6 C5 C20 C19 -137.2(8) . . . . ?
C4 C5 C20 C19 31.7(10) . . . . ?
C18 C19 C20 C21 -3.6(11) . . . . ?
C3 C19 C20 C21 -153.6(7) . . . . ?
C18 C19 C20 C5 151.9(8) . . . . ?
C3 C19 C20 C5 1.9(11) . . . . ?
C5 C20 C21 C22 -19.7(11) . . . . ?
C19 C20 C21 C22 136.4(8) . . . . ?
C5 C20 C21 C39 -159.2(7) . . . . ?
C19 C20 C21 C39 -3.1(11) . . . . ?
C20 C21 C22 C23 -0.7(11) . . . . ?
C39 C21 C22 C23 143.7(7) . . . . ?
C20 C21 C22 C41 -148.1(7) . . . . ?
C39 C21 C22 C41 -3.7(8) . . . . ?
C21 C22 C23 C6 22.3(10) . . . . ?
C41 C22 C23 C6 164.6(7) . . . . ?
C21 C22 C23 C24 -138.9(7) . . . . ?
C41 C22 C23 C24 3.4(11) . . . . ?
C5 C6 C23 C22 -23.9(11) . . . . ?
Pt1 C6 C23 C22 164.9(5) . . . . ?
C5 C6 C23 C24 136.3(8) . . . . ?
Pt1 C6 C23 C24 -34.9(9) . . . . ?
C22 C23 C24 C43 -5.3(10) . . . . ?
C6 C23 C24 C43 -165.0(7) . . . . ?
C22 C23 C24 C25 144.4(7) . . . . ?
C6 C23 C24 C25 -15.3(10) . . . . ?
C43 C24 C25 C26 4.5(10) . . . . ?
C23 C24 C25 C26 -145.3(7) . . . . ?
C43 C24 C25 C7 161.8(7) . . . . ?
C23 C24 C25 C7 12.0(10) . . . . ?
C8 C7 C25 C26 25.0(11) . . . . ?
Pt1 C7 C25 C26 -162.0(6) . . . . ?
C8 C7 C25 C24 -132.2(8) . . . . ?
Pt1 C7 C25 C24 40.9(9) . . . . ?
C24 C25 C26 C45 -2.1(12) . . . . ?
C7 C25 C26 C45 -159.8(7) . . . . ?
C24 C25 C26 C27 140.2(8) . . . . ?
C7 C25 C26 C27 -17.5(11) . . . . ?
C25 C26 C27 C28 -2.4(11) . . . . ?
C45 C26 C27 C28 145.9(8) . . . . ?
C25 C26 C27 C29 -142.8(8) . . . . ?
C45 C26 C27 C29 5.4(9) . . . . ?
C26 C27 C28 C8 15.0(12) . . . . ?
C29 C27 C28 C8 150.8(7) . . . . ?
C26 C27 C28 C11 -131.5(8) . . . . ?
C29 C27 C28 C11 4.3(12) . . . . ?
C7 C8 C28 C27 -6.8(12) . . . . ?
C9 C8 C28 C27 -166.3(7) . . . . ?
C7 C8 C28 C11 143.0(8) . . . . ?
C9 C8 C28 C11 -16.4(8) . . . . ?
C12 C11 C28 C27 -1.7(12) . . . . ?
C10 C11 C28 C27 149.3(7) . . . . ?
C12 C11 C28 C8 -151.9(7) . . . . ?
C10 C11 C28 C8 -0.9(9) . . . . ?
C28 C27 C29 C30 -2.8(12) . . . . ?
C26 C27 C29 C30 136.3(8) . . . . ?
C28 C27 C29 C46 -144.0(8) . . . . ?
C26 C27 C29 C46 -4.9(9) . . . . ?
C46 C29 C30 C31 -0.8(12) . . . . ?
C27 C29 C30 C31 -136.7(8) . . . . ?
C46 C29 C30 C12 134.6(8) . . . . ?
C27 C29 C30 C12 -1.3(11) . . . . ?
C11 C12 C30 C29 4.0(12) . . . . ?
C13 C12 C30 C29 -136.2(8) . . . . ?
C11 C12 C30 C31 144.0(7) . . . . ?
C13 C12 C30 C31 3.9(9) . . . . ?
C29 C30 C31 C48 -2.4(12) . . . . ?
C12 C30 C31 C48 -142.4(8) . . . . ?
C29 C30 C31 C32 138.7(8) . . . . ?
C12 C30 C31 C32 -1.3(9) . . . . ?
C14 C13 C32 C33 1.4(11) . . . . ?
C12 C13 C32 C33 148.2(7) . . . . ?
C14 C13 C32 C31 -142.7(7) . . . . ?
C12 C13 C32 C31 4.0(8) . . . . ?
C48 C31 C32 C33 -3.2(12) . . . . ?
C30 C31 C32 C33 -145.1(7) . . . . ?
C48 C31 C32 C13 140.2(7) . . . . ?
C30 C31 C32 C13 -1.7(9) . . . . ?
C13 C32 C33 C34 -1.3(11) . . . . ?
C31 C32 C33 C34 138.7(8) . . . . ?
C13 C32 C33 C50 -139.9(8) . . . . ?
C31 C32 C33 C50 0.1(11) . . . . ?
C16 C15 C34 C33 -146.6(7) . . . . ?
C14 C15 C34 C33 3.7(11) . . . . ?
C16 C15 C34 C35 -5.6(11) . . . . ?
C14 C15 C34 C35 144.8(7) . . . . ?
C32 C33 C34 C15 -1.3(11) . . . . ?
C50 C33 C34 C15 141.6(7) . . . . ?
C32 C33 C34 C35 -147.4(7) . . . . ?
C50 C33 C34 C35 -4.5(8) . . . . ?
C15 C34 C35 C36 2.9(12) . . . . ?
C33 C34 C35 C36 148.9(7) . . . . ?
C15 C34 C35 C51 -141.8(8) . . . . ?
C33 C34 C35 C51 4.2(9) . . . . ?
C51 C35 C36 C17 140.4(8) . . . . ?
C34 C35 C36 C17 -0.2(12) . . . . ?
C51 C35 C36 C37 2.6(12) . . . . ?
C34 C35 C36 C37 -138.1(8) . . . . ?
C16 C17 C36 C35 0.5(12) . . . . ?
C18 C17 C36 C35 -145.2(8) . . . . ?
C16 C17 C36 C37 142.4(8) . . . . ?
C18 C17 C36 C37 -3.3(9) . . . . ?
C35 C36 C37 C53 0.9(12) . . . . ?
C17 C36 C37 C53 -140.9(8) . . . . ?
C35 C36 C37 C38 142.6(8) . . . . ?
C17 C36 C37 C38 0.8(9) . . . . ?
C53 C37 C38 C39 4.1(12) . . . . ?
C36 C37 C38 C39 -137.8(8) . . . . ?
C53 C37 C38 C18 143.9(8) . . . . ?
C36 C37 C38 C18 2.0(9) . . . . ?
C19 C18 C38 C39 -7.5(12) . . . . ?
C17 C18 C38 C39 137.1(8) . . . . ?
C19 C18 C38 C37 -148.7(8) . . . . ?
C17 C18 C38 C37 -4.1(9) . . . . ?
C37 C38 C39 C40 -2.4(12) . . . . ?
C18 C38 C39 C40 -138.8(8) . . . . ?
C37 C38 C39 C21 137.0(8) . . . . ?
C18 C38 C39 C21 0.6(12) . . . . ?
C20 C21 C39 C38 4.6(12) . . . . ?
C22 C21 C39 C38 -139.0(8) . . . . ?
C20 C21 C39 C40 147.9(7) . . . . ?
C22 C21 C39 C40 4.4(8) . . . . ?
C38 C39 C40 C54 0.2(12) . . . . ?
C21 C39 C40 C54 -143.5(7) . . . . ?
C38 C39 C40 C41 140.4(7) . . . . ?
C21 C39 C40 C41 -3.3(8) . . . . ?
C23 C22 C41 C42 0.7(11) . . . . ?
C21 C22 C41 C42 146.8(7) . . . . ?
C23 C22 C41 C40 -144.6(7) . . . . ?
C21 C22 C41 C40 1.6(8) . . . . ?
C54 C40 C41 C42 -2.6(11) . . . . ?
C39 C40 C41 C42 -143.1(7) . . . . ?
C54 C40 C41 C22 141.6(7) . . . . ?
C39 C40 C41 C22 1.1(8) . . . . ?
C22 C41 C42 C43 -2.7(11) . . . . ?
C40 C41 C42 C43 138.0(8) . . . . ?
C22 C41 C42 C56 -141.4(7) . . . . ?
C40 C41 C42 C56 -0.7(11) . . . . ?
C23 C24 C43 C42 3.5(11) . . . . ?
C25 C24 C43 C42 -146.5(7) . . . . ?
C23 C24 C43 C44 146.3(7) . . . . ?
C25 C24 C43 C44 -3.7(11) . . . . ?
C41 C42 C43 C24 0.5(11) . . . . ?
C56 C42 C43 C24 142.7(8) . . . . ?
C41 C42 C43 C44 -147.3(7) . . . . ?
C56 C42 C43 C44 -5.2(9) . . . . ?
C24 C43 C44 C45 0.2(12) . . . . ?
C42 C43 C44 C45 148.1(8) . . . . ?
C24 C43 C44 C57 -142.3(8) . . . . ?
C42 C43 C44 C57 5.6(9) . . . . ?
C43 C44 C45 C26 2.4(12) . . . . ?
C57 C44 C45 C26 141.1(8) . . . . ?
C43 C44 C45 C46 -137.1(8) . . . . ?
C57 C44 C45 C46 1.6(12) . . . . ?
C25 C26 C45 C44 -1.4(12) . . . . ?
C27 C26 C45 C44 -147.9(8) . . . . ?
C25 C26 C45 C46 142.5(8) . . . . ?
C27 C26 C45 C46 -3.9(9) . . . . ?
C30 C29 C46 C47 4.0(12) . . . . ?
C27 C29 C46 C47 144.7(8) . . . . ?
C30 C29 C46 C45 -138.3(8) . . . . ?
C27 C29 C46 C45 2.4(9) . . . . ?
C44 C45 C46 C47 1.1(12) . . . . ?
C26 C45 C46 C47 -141.4(8) . . . . ?
C44 C45 C46 C29 143.4(8) . . . . ?
C26 C45 C46 C29 0.9(9) . . . . ?
C29 C46 C47 C58 -140.6(8) . . . . ?
C45 C46 C47 C58 -2.7(12) . . . . ?
C29 C46 C47 C48 -3.9(12) . . . . ?
C45 C46 C47 C48 133.9(8) . . . . ?
C30 C31 C48 C49 140.9(8) . . . . ?
C32 C31 C48 C49 4.3(12) . . . . ?
C30 C31 C48 C47 2.4(12) . . . . ?
C32 C31 C48 C47 -134.2(8) . . . . ?
C46 C47 C48 C31 0.7(12) . . . . ?
C58 C47 C48 C31 142.0(8) . . . . ?
C46 C47 C48 C49 -142.2(8) . . . . ?
C58 C47 C48 C49 -0.9(9) . . . . ?
C31 C48 C49 C50 -2.4(12) . . . . ?
C47 C48 C49 C50 140.0(8) . . . . ?
C31 C48 C49 C59 -142.7(8) . . . . ?
C47 C48 C49 C59 -0.3(9) . . . . ?
C48 C49 C50 C51 -140.3(8) . . . . ?
C59 C49 C50 C51 -4.2(11) . . . . ?
C48 C49 C50 C33 -0.7(12) . . . . ?
C59 C49 C50 C33 135.4(8) . . . . ?
C32 C33 C50 C49 1.8(12) . . . . ?
C34 C33 C50 C49 -141.0(8) . . . . ?
C32 C33 C50 C51 146.1(7) . . . . ?
C34 C33 C50 C51 3.2(9) . . . . ?
C49 C50 C51 C52 1.3(12) . . . . ?
C33 C50 C51 C52 -142.5(8) . . . . ?
C49 C50 C51 C35 143.2(8) . . . . ?
C33 C50 C51 C35 -0.6(9) . . . . ?
C36 C35 C51 C52 -4.3(12) . . . . ?
C34 C35 C51 C52 139.8(8) . . . . ?
C36 C35 C51 C50 -146.4(8) . . . . ?
C34 C35 C51 C50 -2.2(9) . . . . ?
C50 C51 C52 C60 1.6(12) . . . . ?
C35 C51 C52 C60 -135.8(8) . . . . ?
C50 C51 C52 C53 140.1(8) . . . . ?
C35 C51 C52 C53 2.7(12) . . . . ?
C38 C37 C53 C52 -139.1(8) . . . . ?
C36 C37 C53 C52 -2.4(12) . . . . ?
C38 C37 C53 C54 -3.4(12) . . . . ?
C36 C37 C53 C54 133.2(8) . . . . ?
C51 C52 C53 C37 0.7(12) . . . . ?
C60 C52 C53 C37 142.8(8) . . . . ?
C51 C52 C53 C54 -139.8(8) . . . . ?
C60 C52 C53 C54 2.4(9) . . . . ?
C39 C40 C54 C55 139.2(8) . . . . ?
C41 C40 C54 C55 3.9(11) . . . . ?
C39 C40 C54 C53 0.4(12) . . . . ?
C41 C40 C54 C53 -134.9(8) . . . . ?
C37 C53 C54 C40 1.2(12) . . . . ?
C52 C53 C54 C40 141.6(8) . . . . ?
C37 C53 C54 C55 -141.5(8) . . . . ?
C52 C53 C54 C55 -1.2(9) . . . . ?
C40 C54 C55 C56 -2.0(11) . . . . ?
C53 C54 C55 C56 140.9(7) . . . . ?
C40 C54 C55 C60 -143.3(7) . . . . ?
C53 C54 C55 C60 -0.4(9) . . . . ?
C54 C55 C56 C57 -139.3(8) . . . . ?
C60 C55 C56 C57 -2.4(12) . . . . ?
C54 C55 C56 C42 -1.3(11) . . . . ?
C60 C55 C56 C42 135.5(8) . . . . ?
C41 C42 C56 C55 2.7(11) . . . . ?
C43 C42 C56 C55 -139.9(7) . . . . ?
C41 C42 C56 C57 145.5(7) . . . . ?
C43 C42 C56 C57 2.8(9) . . . . ?
C55 C56 C57 C58 -0.6(12) . . . . ?
C42 C56 C57 C58 -143.4(8) . . . . ?
C55 C56 C57 C44 143.5(8) . . . . ?
C42 C56 C57 C44 0.7(9) . . . . ?
C45 C44 C57 C58 -2.7(12) . . . . ?
C43 C44 C57 C58 140.4(8) . . . . ?
C45 C44 C57 C56 -147.0(8) . . . . ?
C43 C44 C57 C56 -3.9(9) . . . . ?
C56 C57 C58 C47 140.8(8) . . . . ?
C44 C57 C58 C47 1.0(12) . . . . ?
C56 C57 C58 C59 3.1(12) . . . . ?
C44 C57 C58 C59 -136.6(8) . . . . ?
C46 C47 C58 C57 1.7(12) . . . . ?
C48 C47 C58 C57 -139.7(8) . . . . ?
C46 C47 C58 C59 143.3(8) . . . . ?
C48 C47 C58 C59 1.9(9) . . . . ?
C57 C58 C59 C60 -2.8(12) . . . . ?
C47 C58 C59 C60 -144.8(8) . . . . ?
C57 C58 C59 C49 140.1(8) . . . . ?
C47 C58 C59 C49 -2.0(9) . . . . ?
C50 C49 C59 C60 4.2(12) . . . . ?
C48 C49 C59 C60 144.9(8) . . . . ?
C50 C49 C59 C58 -139.2(8) . . . . ?
C48 C49 C59 C58 1.4(9) . . . . ?
C58 C59 C60 C52 137.1(8) . . . . ?
C49 C59 C60 C52 -1.3(12) . . . . ?
C58 C59 C60 C55 -0.1(12) . . . . ?
C49 C59 C60 C55 -138.6(8) . . . . ?
C51 C52 C60 C59 -1.6(12) . . . . ?
C53 C52 C60 C59 -144.3(8) . . . . ?
C51 C52 C60 C55 140.0(8) . . . . ?
C53 C52 C60 C55 -2.7(9) . . . . ?
C56 C55 C60 C59 2.7(12) . . . . ?
C54 C55 C60 C59 144.4(8) . . . . ?
C56 C55 C60 C52 -139.8(8) . . . . ?
C54 C55 C60 C52 1.9(9) . . . . ?
C3 C2 C61 C62 -12.0(10) . . . . ?
C16 C2 C61 C62 -179.7(7) . . . . ?
C3 C2 C61 C1 111.6(8) . . . . ?
C16 C2 C61 C1 -56.2(8) . . . . ?
C3 C2 C61 C64 -128.4(8) . . . . ?
C16 C2 C61 C64 63.9(9) . . . . ?
C10 C1 C61 C2 -107.5(8) . . . . ?
C14 C1 C61 C2 58.8(7) . . . . ?
C10 C1 C61 C62 12.9(10) . . . . ?
C14 C1 C61 C62 179.2(6) . . . . ?
C10 C1 C61 C64 137.1(7) . . . . ?
C14 C1 C61 C64 -56.6(8) . . . . ?
C63 N1 C62 C70 177.1(7) . . . . ?
C63 N1 C62 C61 5.0(12) . . . . ?
C2 C61 C62 N1 4.8(11) . . . . ?
C1 C61 C62 N1 -110.6(9) . . . . ?
C64 C61 C62 N1 121.6(8) . . . . ?
C2 C61 C62 C70 -167.1(7) . . . . ?
C1 C61 C62 C70 77.5(9) . . . . ?
C64 C61 C62 C70 -50.3(9) . . . . ?
C62 N1 C63 C3 -7.6(11) . . . . ?
C62 N1 C63 C76 -128.2(8) . . . . ?
C62 N1 C63 C4 116.9(8) . . . . ?
C2 C3 C63 N1 -0.1(11) . . . . ?
C19 C3 C63 N1 170.2(7) . . . . ?
C2 C3 C63 C76 120.4(8) . . . . ?
C19 C3 C63 C76 -69.3(9) . . . . ?
C2 C3 C63 C4 -122.8(8) . . . . ?
C19 C3 C63 C4 47.5(9) . . . . ?
O1 C4 C63 N1 38.3(9) . . . . ?
C5 C4 C63 N1 -140.0(7) . . . . ?
O1 C4 C63 C3 165.6(7) . . . . ?
C5 C4 C63 C3 -12.8(9) . . . . ?
O1 C4 C63 C76 -77.1(9) . . . . ?
C5 C4 C63 C76 104.5(7) . . . . ?
C2 C61 C64 C65 58.8(9) . . . . ?
C62 C61 C64 C65 -60.3(9) . . . . ?
C1 C61 C64 C65 170.9(7) . . . . ?
C2 C61 C64 C69 -123.6(8) . . . . ?
C62 C61 C64 C69 117.3(8) . . . . ?
C1 C61 C64 C69 -11.5(11) . . . . ?
C69 C64 C65 C66 1.7(12) . . . . ?
C61 C64 C65 C66 179.3(8) . . . . ?
C64 C65 C66 C67 -2.5(14) . . . . ?
C65 C66 C67 C68 1.7(14) . . . . ?
C66 C67 C68 C69 0.0(14) . . . . ?
C67 C68 C69 C64 -0.8(13) . . . . ?
C65 C64 C69 C68 0.0(12) . . . . ?
C61 C64 C69 C68 -177.5(8) . . . . ?
N1 C62 C70 C71 -21.7(11) . . . . ?
C61 C62 C70 C71 151.1(8) . . . . ?
N1 C62 C70 C75 158.9(8) . . . . ?
C61 C62 C70 C75 -28.3(11) . . . . ?
C75 C70 C71 C72 0.2(13) . . . . ?
C62 C70 C71 C72 -179.2(8) . . . . ?
C70 C71 C72 C73 0.0(14) . . . . ?
C71 C72 C73 C74 -0.3(14) . . . . ?
C72 C73 C74 C75 0.5(14) . . . . ?
C71 C70 C75 C74 0.0(13) . . . . ?
C62 C70 C75 C74 179.4(8) . . . . ?
C73 C74 C75 C70 -0.4(14) . . . . ?
C80 N2 C76 C77 1.1(12) . . . . ?
C80 N2 C76 C63 -177.6(7) . . . . ?
N1 C63 C76 N2 -172.9(6) . . . . ?
C3 C63 C76 N2 61.8(8) . . . . ?
C4 C63 C76 N2 -57.6(8) . . . . ?
N1 C63 C76 C77 8.4(10) . . . . ?
C3 C63 C76 C77 -116.9(8) . . . . ?
C4 C63 C76 C77 123.7(8) . . . . ?
N2 C76 C77 C78 -1.2(14) . . . . ?
C63 C76 C77 C78 177.4(8) . . . . ?
C76 C77 C78 C79 0.4(15) . . . . ?
C77 C78 C79 C80 0.4(15) . . . . ?
C76 N2 C80 C79 -0.2(13) . . . . ?
C78 C79 C80 N2 -0.5(14) . . . . ?
C93 P1 C81 C86 24.8(7) . . . . ?
C87 P1 C81 C86 133.6(7) . . . . ?
Pt1 P1 C81 C86 -108.2(6) . . . . ?
C93 P1 C81 C82 -158.9(6) . . . . ?
C87 P1 C81 C82 -50.1(7) . . . . ?
Pt1 P1 C81 C82 68.1(6) . . . . ?
C86 C81 C82 C83 1.6(11) . . . . ?
P1 C81 C82 C83 -174.9(6) . . . . ?
C81 C82 C83 C84 -0.2(12) . . . . ?
C82 C83 C84 C85 -1.7(12) . . . . ?
C83 C84 C85 C86 2.2(13) . . . . ?
C82 C81 C86 C85 -1.1(11) . . . . ?
P1 C81 C86 C85 175.2(6) . . . . ?
C84 C85 C86 C81 -0.8(13) . . . . ?
C93 P1 C87 C88 -117.7(7) . . . . ?
C81 P1 C87 C88 135.4(7) . . . . ?
Pt1 P1 C87 C88 14.7(7) . . . . ?
C93 P1 C87 C92 63.5(8) . . . . ?
C81 P1 C87 C92 -43.5(7) . . . . ?
Pt1 P1 C87 C92 -164.2(6) . . . . ?
C92 C87 C88 C89 -1.7(13) . . . . ?
P1 C87 C88 C89 179.5(7) . . . . ?
C87 C88 C89 C90 1.5(14) . . . . ?
C88 C89 C90 C91 -0.8(14) . . . . ?
C89 C90 C91 C92 0.3(13) . . . . ?
C90 C91 C92 C87 -0.6(13) . . . . ?
C88 C87 C92 C91 1.2(12) . . . . ?
P1 C87 C92 C91 -179.9(6) . . . . ?
C87 P1 C93 C94 -7.0(9) . . . . ?
C81 P1 C93 C94 99.1(8) . . . . ?
Pt1 P1 C93 C94 -132.6(7) . . . . ?
C87 P1 C93 C98 173.9(7) . . . . ?
C81 P1 C93 C98 -79.9(7) . . . . ?
Pt1 P1 C93 C98 48.3(8) . . . . ?
C98 C93 C94 C95 0.0(15) . . . . ?
P1 C93 C94 C95 -179.1(8) . . . . ?
C93 C94 C95 C96 -0.2(17) . . . . ?
C94 C95 C96 C97 1.2(18) . . . . ?
C95 C96 C97 C98 -2.0(18) . . . . ?
C96 C97 C98 C93 1.7(16) . . . . ?
C94 C93 C98 C97 -0.8(14) . . . . ?
P1 C93 C98 C97 178.4(8) . . . . ?
C105 P2 C99 C104 -70.2(8) . . . . ?
C111 P2 C99 C104 37.7(8) . . . . ?
Pt1 P2 C99 C104 167.7(6) . . . . ?
C105 P2 C99 C100 104.1(7) . . . . ?
C111 P2 C99 C100 -148.0(7) . . . . ?
Pt1 P2 C99 C100 -17.9(8) . . . . ?
C104 C99 C100 C101 -1.0(13) . . . . ?
P2 C99 C100 C101 -175.4(7) . . . . ?
C99 C100 C101 C102 1.4(14) . . . . ?
C100 C101 C102 C103 -0.9(15) . . . . ?
C101 C102 C103 C104 0.0(14) . . . . ?
C100 C99 C104 C103 0.1(13) . . . . ?
P2 C99 C104 C103 174.3(7) . . . . ?
C102 C103 C104 C99 0.4(14) . . . . ?
C99 P2 C105 C110 -179.5(7) . . . . ?
C111 P2 C105 C110 71.7(7) . . . . ?
Pt1 P2 C105 C110 -56.6(7) . . . . ?
C99 P2 C105 C106 -4.1(8) . . . . ?
C111 P2 C105 C106 -112.9(7) . . . . ?
Pt1 P2 C105 C106 118.8(7) . . . . ?
C110 C105 C106 C107 -0.8(13) . . . . ?
P2 C105 C106 C107 -176.2(7) . . . . ?
C105 C106 C107 C108 -0.2(15) . . . . ?
C106 C107 C108 C109 0.2(15) . . . . ?
C107 C108 C109 C110 0.9(14) . . . . ?
C108 C109 C110 C105 -1.9(13) . . . . ?
C106 C105 C110 C109 1.8(13) . . . . ?
P2 C105 C110 C109 177.4(7) . . . . ?
C105 P2 C111 C116 -27.8(8) . . . . ?
C99 P2 C111 C116 -135.8(7) . . . . ?
Pt1 P2 C111 C116 96.8(7) . . . . ?
C105 P2 C111 C112 156.1(6) . . . . ?
C99 P2 C111 C112 48.2(7) . . . . ?
Pt1 P2 C111 C112 -79.2(7) . . . . ?
C116 C111 C112 C113 -2.7(12) . . . . ?
P2 C111 C112 C113 173.5(6) . . . . ?
C111 C112 C113 C114 2.9(12) . . . . ?
C112 C113 C114 C115 -1.2(13) . . . . ?
C113 C114 C115 C116 -0.7(14) . . . . ?
C114 C115 C116 C111 0.9(14) . . . . ?
C112 C111 C116 C115 0.8(13) . . . . ?
P2 C111 C116 C115 -175.2(7) . . . . ?
C11B C11D C119 C120 -168.8(19) . . . . ?
C11A C11C C119 C120 176(3) . . . . ?
C11D C119 C120 C121 -173.8(17) . . . . ?
C11C C119 C120 C121 -163(2) . . . . ?
C119 C120 C121 C122 -57(2) . . . . ?
C128 C124 C125 C126 -33.2(18) . . . . ?
C123 C124 C125 C126 -161.9(16) . . . . ?
C124 C125 C126 C127 52.7(18) . . . . ?
C125 C126 C127 C128 -39.6(17) . . . . ?
C125 C124 C128 C127 8(2) . . . . ?
C123 C124 C128 C127 126(2) . . . . ?
C126 C127 C128 C124 19(2) . . . . ?