#------------------------------------------------------------------------------ #$Date: 2014-12-24 13:21:51 +0200 (Wed, 24 Dec 2014) $ #$Revision: 129048 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/61/7116107.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_7116107 loop_ _publ_author_name 'Holger Braunschweig' 'Rian D. Dewhurst' 'Florian Hupp' 'Christoph Schneider' _publ_section_title ; Silver(I) and thallium(I) cations as unsupported bridges between two metal bases ; _journal_name_full Chem.Commun. _journal_page_first 15685 _journal_paper_doi 10.1039/C4cc08508F _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C96 H144 B Cl8 P4 Pt2 Tl' _chemical_formula_sum 'C96 H144 B Cl8 P4 Pt2 Tl' _chemical_formula_weight 2310.94 _chemical_name_common ; ? ; _chemical_name_systematic ; ? ; _chemical_properties_physical 'Air-sensitive, Moisture-sensitive, Oxygen-sensitive' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014 _cell_angle_alpha 90 _cell_angle_beta 99.446(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.429(7) _cell_length_b 17.201(6) _cell_length_c 27.925(10) _cell_measurement_temperature 100(2) _cell_volume 9680(6) _computing_cell_refinement 'Saint+ ver. 7.68A (Bruker AXS)' _computing_data_collection 'APEX2 ver. 2010.3 (Bruker AXS)' _computing_data_reduction 'Saint+ ver. 7.68A (Bruker AXS)' _computing_molecular_graphics 'XP ver. 5.1 (Bruker AXS, 1998)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 8.333 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker X8-APEX II' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0283 _diffrn_reflns_laue_measured_fraction_full 1.000 _diffrn_reflns_laue_measured_fraction_max 1.000 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 1.010 _exptl_absorpt_coefficient_mu 4.875 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sadabs 2008/1 (Bruker 2008)' _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.586 _exptl_crystal_description block _exptl_crystal_F_000 4632 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.080 _platon_squeeze_details ; ; _refine_diff_density_max 2.522 _refine_diff_density_min -1.725 _refine_diff_density_rms 0.112 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.009 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1165 _refine_ls_number_reflns 19803 _refine_ls_number_restraints 828 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.0383 _refine_ls_R_factor_gt 0.0282 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+22.7603P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0605 _refine_ls_wR_factor_ref 0.0637 _reflns_Friedel_coverage 0.000 _reflns_number_gt 16919 _reflns_number_total 19803 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file c4cc08508f2.cif _[local]_cod_data_source_block 4 _cod_database_code 7116107 _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 0.528 _shelx_estimated_absorpt_t_max 0.696 _shelxl_version_number 2014-2 _shelx_res_file ; TITL test in P2(1)/c CELL 0.71073 20.4288 17.2007 27.9251 90.000 99.446 90.000 ZERR 4.00 0.0074 0.0064 0.0104 0.000 0.009 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H B P Cl Pt Tl UNIT 384 576 4 16 32 8 4 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 LIST 4 SIMU 0.005 Cl5 Cl35 DELU 0.005 Cl5 Cl35 ISOR 0.005 Cl5 Cl35 SIMU 0.005 C231 > C336 DELU 0.005 C231 > C336 ISOR 0.005 C231 > C336 SIMU 0.005 C81 > C386 DELU 0.005 C81 > C386 ISOR 0.005 C81 > C386 SIMU 0.005 C91 > C396 DELU 0.005 C91 > C396 ISOR 0.005 C91 > C396 CONF SHEL 999 0.800 SIZE 0.08 0.10 0.15 TEMP -173.000 WGHT 0.028500 22.760300 FVAR 0.99997 0.72102 0.73380 0.75067 MOLE 1 PT1 6 0.268225 0.131730 0.191686 11.00000 0.01266 0.01297 = 0.01243 -0.00146 0.00089 -0.00152 TL1 7 0.221285 0.272751 0.166004 11.00000 0.02074 0.01410 = 0.02552 -0.00011 0.00222 0.00196 P1 4 0.217614 0.061319 0.126751 11.00000 0.01416 0.01379 = 0.01372 -0.00123 0.00084 -0.00188 PT2 6 0.186592 0.415364 0.134261 11.00000 0.01510 0.01417 = 0.01651 -0.00190 0.00490 0.00128 P2 4 0.324497 0.152418 0.268273 11.00000 0.01002 0.01819 = 0.01246 -0.00165 0.00228 -0.00165 P3 4 0.263775 0.444557 0.086705 11.00000 0.02622 0.01705 = 0.02424 -0.00507 0.01159 -0.00981 P4 4 0.108362 0.433748 0.182470 11.00000 0.01200 0.01616 = 0.01406 -0.00219 0.00181 0.00072 C14 1 0.187171 0.111498 0.067721 11.00000 0.01446 0.02172 = 0.01477 0.00297 -0.00190 -0.00374 AFIX 13 H14A 2 0.220620 0.152783 0.064453 11.00000 -1.20000 AFIX 0 C15 1 0.121376 0.154259 0.068582 11.00000 0.02157 0.02043 = 0.02116 0.00120 0.00120 0.00065 AFIX 23 H15A 2 0.085834 0.115654 0.070108 11.00000 -1.20000 H15B 2 0.125517 0.186910 0.098121 11.00000 -1.20000 AFIX 0 C16 1 0.180516 0.062774 0.020755 11.00000 0.02780 0.03441 = 0.01739 -0.00383 0.00146 -0.00008 AFIX 23 H16A 2 0.223249 0.036654 0.019026 11.00000 -1.20000 H16B 2 0.146387 0.022096 0.021396 11.00000 -1.20000 AFIX 0 C17 1 0.096674 0.157365 -0.022348 11.00000 0.02137 0.04910 = 0.02202 0.01709 -0.00246 -0.00458 AFIX 23 H17A 2 0.059861 0.119615 -0.023535 11.00000 -1.20000 H17B 2 0.086548 0.191956 -0.050940 11.00000 -1.20000 AFIX 0 C18 1 0.161079 0.113979 -0.024277 11.00000 0.02762 0.05526 = 0.01776 0.00563 0.00222 -0.00291 AFIX 23 H18A 2 0.196963 0.151895 -0.026359 11.00000 -1.20000 H18B 2 0.155745 0.081087 -0.053754 11.00000 -1.20000 AFIX 0 C19 1 0.102055 0.205474 0.023880 11.00000 0.02462 0.02900 = 0.03733 0.01332 -0.00196 -0.00061 AFIX 23 H19A 2 0.058951 0.230905 0.025331 11.00000 -1.20000 H19B 2 0.135831 0.246652 0.023529 11.00000 -1.20000 AFIX 0 C21 1 0.142441 0.014736 0.143122 11.00000 0.01753 0.01550 = 0.01727 -0.00102 0.00160 -0.00219 AFIX 13 H21A 2 0.106739 0.054942 0.136537 11.00000 -1.20000 AFIX 0 C22 1 0.057461 -0.104246 0.178703 11.00000 0.01861 0.01893 = 0.03582 0.00205 0.00965 -0.00491 AFIX 23 H22A 2 0.013896 -0.121157 0.186119 11.00000 -1.20000 H22B 2 0.089485 -0.147180 0.187386 11.00000 -1.20000 AFIX 0 C23 1 0.080818 -0.032659 0.208740 11.00000 0.02103 0.02362 = 0.02017 -0.00017 0.00643 -0.00120 AFIX 23 H23A 2 0.085155 -0.045319 0.243703 11.00000 -1.20000 H23B 2 0.047559 0.009361 0.201447 11.00000 -1.20000 AFIX 0 C24 1 0.116440 -0.055290 0.111684 11.00000 0.01890 0.02207 = 0.02228 -0.00517 0.00533 -0.00489 AFIX 23 H24A 2 0.150269 -0.097021 0.116097 11.00000 -1.20000 H24B 2 0.109145 -0.039743 0.077083 11.00000 -1.20000 AFIX 0 C25 1 0.051273 -0.086811 0.124713 11.00000 0.01916 0.02554 = 0.02942 -0.00982 0.00431 -0.00609 AFIX 23 H25A 2 0.015589 -0.048097 0.115418 11.00000 -1.20000 H25B 2 0.038704 -0.134939 0.106006 11.00000 -1.20000 AFIX 0 C26 1 0.147894 -0.004703 0.197365 11.00000 0.02015 0.02291 = 0.01751 -0.00103 0.00302 -0.00481 AFIX 23 H26A 2 0.181671 -0.045778 0.206170 11.00000 -1.20000 H26B 2 0.162294 0.042060 0.216960 11.00000 -1.20000 AFIX 0 C31 1 0.333732 0.023741 0.092940 11.00000 0.01823 0.02785 = 0.02615 0.00198 0.00540 0.00158 AFIX 23 H31A 2 0.318097 0.057907 0.064859 11.00000 -1.20000 H31B 2 0.357153 0.056521 0.119490 11.00000 -1.20000 AFIX 0 C32 1 0.346732 -0.131057 0.137665 11.00000 0.02122 0.02028 = 0.04278 -0.00213 -0.00244 0.00534 AFIX 23 H32A 2 0.362794 -0.164600 0.165968 11.00000 -1.20000 H32B 2 0.323370 -0.164465 0.111426 11.00000 -1.20000 AFIX 0 C33 1 0.298084 -0.070501 0.151939 11.00000 0.01938 0.01952 = 0.02870 0.00085 0.00467 0.00315 AFIX 23 H33A 2 0.259660 -0.097487 0.161876 11.00000 -1.20000 H33B 2 0.320378 -0.040053 0.180037 11.00000 -1.20000 AFIX 0 C34 1 0.273522 -0.015320 0.109819 11.00000 0.01571 0.01899 = 0.02064 -0.00466 0.00226 0.00175 AFIX 13 H34A 2 0.248945 -0.046230 0.082265 11.00000 -1.20000 AFIX 0 C35 1 0.405625 -0.092273 0.120501 11.00000 0.01891 0.03459 = 0.03814 -0.00752 0.00279 0.00465 AFIX 23 H35A 2 0.434776 -0.132489 0.109833 11.00000 -1.20000 H35B 2 0.431705 -0.063099 0.147710 11.00000 -1.20000 AFIX 0 C36 1 0.382070 -0.036682 0.078422 11.00000 0.02084 0.04448 = 0.03341 -0.00182 0.00752 0.00425 AFIX 23 H36A 2 0.359837 -0.066660 0.050092 11.00000 -1.20000 H36B 2 0.420827 -0.009854 0.068879 11.00000 -1.20000 AFIX 0 C41 1 0.324435 -0.008801 0.282165 11.00000 0.01763 0.01793 = 0.02673 0.00642 0.00411 0.00147 AFIX 23 H41A 2 0.296820 -0.006789 0.308144 11.00000 -1.20000 H41B 2 0.294474 -0.007124 0.250491 11.00000 -1.20000 AFIX 0 C42 1 0.371177 0.061702 0.286625 11.00000 0.01411 0.02227 = 0.01653 0.00073 0.00332 0.00323 AFIX 13 H42A 2 0.401035 0.053453 0.262063 11.00000 -1.20000 AFIX 0 C43 1 0.416395 0.059988 0.336371 11.00000 0.02109 0.03241 = 0.02231 0.00001 -0.00037 0.00854 AFIX 23 H43A 2 0.447241 0.104761 0.339185 11.00000 -1.20000 H43B 2 0.389145 0.064201 0.362484 11.00000 -1.20000 AFIX 0 C44 1 0.456048 -0.016097 0.342084 11.00000 0.02771 0.04268 = 0.02771 -0.00180 -0.00631 0.01646 AFIX 23 H44A 2 0.486865 -0.017070 0.318181 11.00000 -1.20000 H44B 2 0.482960 -0.017976 0.374952 11.00000 -1.20000 AFIX 0 C45 1 0.364177 -0.084518 0.286258 11.00000 0.02106 0.01986 = 0.03225 0.00441 0.00665 0.00374 AFIX 23 H45A 2 0.333437 -0.129369 0.283795 11.00000 -1.20000 H45B 2 0.389930 -0.087929 0.259233 11.00000 -1.20000 AFIX 0 C46 1 0.411401 -0.087593 0.334708 11.00000 0.03723 0.03273 = 0.03244 0.00971 0.00499 0.01848 AFIX 23 H46A 2 0.385241 -0.090981 0.361502 11.00000 -1.20000 H46B 2 0.439240 -0.134869 0.335747 11.00000 -1.20000 AFIX 0 C51 1 0.386575 0.231627 0.279846 11.00000 0.01510 0.02352 = 0.01610 -0.00262 0.00359 -0.00779 AFIX 13 H51A 2 0.406374 0.229679 0.315038 11.00000 -1.20000 AFIX 0 C52 1 0.443281 0.221347 0.250519 11.00000 0.01290 0.03289 = 0.02624 0.00112 0.00527 -0.00471 AFIX 23 H52A 2 0.425207 0.222149 0.215387 11.00000 -1.20000 H52B 2 0.465057 0.170445 0.258318 11.00000 -1.20000 AFIX 0 C53 1 0.355106 0.311827 0.269748 11.00000 0.02161 0.02498 = 0.02245 -0.00281 0.00598 -0.00803 AFIX 23 H53A 2 0.335877 0.315883 0.234911 11.00000 -1.20000 H53B 2 0.318685 0.318253 0.288835 11.00000 -1.20000 AFIX 0 C54 1 0.406096 0.376347 0.282987 11.00000 0.03348 0.02787 = 0.02596 -0.00572 0.00473 -0.01505 AFIX 23 H54A 2 0.384625 0.427480 0.275431 11.00000 -1.20000 H54B 2 0.423128 0.374602 0.318268 11.00000 -1.20000 AFIX 0 C55 1 0.494446 0.286880 0.262528 11.00000 0.01564 0.04331 = 0.03358 0.00285 0.00559 -0.01248 AFIX 23 H55A 2 0.516233 0.281693 0.296758 11.00000 -1.20000 H55B 2 0.529046 0.281303 0.241750 11.00000 -1.20000 AFIX 0 C56 1 0.463577 0.367281 0.254969 11.00000 0.01994 0.03395 = 0.03468 -0.00060 0.00281 -0.01567 AFIX 23 H56A 2 0.447415 0.375627 0.219947 11.00000 -1.20000 H56B 2 0.497680 0.407166 0.265963 11.00000 -1.20000 AFIX 0 C61 1 0.270290 0.164488 0.315151 11.00000 0.01802 0.01776 = 0.01769 -0.00121 0.00888 -0.00121 AFIX 13 H61A 2 0.257941 0.110525 0.323573 11.00000 -1.20000 AFIX 0 C62 1 0.204396 0.205121 0.295996 11.00000 0.01499 0.02512 = 0.02501 -0.00110 0.00885 0.00069 AFIX 23 H62A 2 0.212800 0.260384 0.289172 11.00000 -1.20000 H62B 2 0.183504 0.180311 0.265274 11.00000 -1.20000 AFIX 0 C63 1 0.302527 0.201644 0.363806 11.00000 0.02611 0.03045 = 0.01642 -0.00196 0.00424 0.00195 AFIX 23 H63A 2 0.344654 0.174581 0.376264 11.00000 -1.20000 H63B 2 0.312812 0.256902 0.358465 11.00000 -1.20000 AFIX 0 C64 1 0.157405 0.199949 0.333242 11.00000 0.02524 0.03455 = 0.03852 0.00664 0.02217 0.00697 AFIX 23 H64A 2 0.145371 0.144868 0.337305 11.00000 -1.20000 H64B 2 0.116162 0.228878 0.320975 11.00000 -1.20000 AFIX 0 C65 1 0.188689 0.233245 0.382652 11.00000 0.04385 0.03606 = 0.03430 0.00647 0.02620 0.01089 AFIX 23 H65A 2 0.194371 0.290105 0.379675 11.00000 -1.20000 H65B 2 0.158526 0.224063 0.406436 11.00000 -1.20000 AFIX 0 C66 1 0.255899 0.196104 0.401149 11.00000 0.04190 0.03623 = 0.01803 0.00254 0.01446 0.00833 AFIX 23 H66A 2 0.249348 0.140748 0.408842 11.00000 -1.20000 H66B 2 0.276471 0.222424 0.431433 11.00000 -1.20000 AFIX 0 C71 1 0.172841 0.417751 -0.000487 11.00000 0.05651 0.03223 = 0.02123 -0.00607 0.01144 -0.01394 AFIX 23 H71A 2 0.168297 0.418734 -0.036327 11.00000 -1.20000 H71B 2 0.182432 0.363503 0.010277 11.00000 -1.20000 AFIX 0 C72 1 0.107124 0.442694 0.014034 11.00000 0.04939 0.03478 = 0.02318 -0.00252 0.00499 -0.01409 AFIX 23 H72A 2 0.109597 0.436345 0.049521 11.00000 -1.20000 H72B 2 0.071062 0.408853 -0.002341 11.00000 -1.20000 AFIX 0 C73 1 0.212832 0.554645 0.009147 11.00000 0.07792 0.04170 = 0.02754 0.00560 -0.00049 -0.03404 AFIX 23 H73A 2 0.248652 0.588320 0.026033 11.00000 -1.20000 H73B 2 0.210438 0.562914 -0.026182 11.00000 -1.20000 AFIX 0 C74 1 0.231401 0.469137 0.020923 11.00000 0.05167 0.03875 = 0.02372 0.00219 0.01153 -0.02013 AFIX 13 H74A 2 0.268097 0.456457 0.002523 11.00000 -1.20000 AFIX 0 C75 1 0.091185 0.527562 0.000151 11.00000 0.06139 0.03306 = 0.03109 0.00245 -0.00729 -0.00971 AFIX 23 H75A 2 0.084609 0.533266 -0.035595 11.00000 -1.20000 H75B 2 0.049662 0.543303 0.011444 11.00000 -1.20000 AFIX 0 C76 1 0.148142 0.579645 0.023350 11.00000 0.06516 0.02726 = 0.04527 -0.00778 -0.00593 -0.01049 AFIX 23 H76A 2 0.138643 0.634090 0.012979 11.00000 -1.20000 H76B 2 0.151769 0.577494 0.059116 11.00000 -1.20000 PART 1 AFIX 0 C81 1 0.328176 0.379397 0.074848 31.00000 0.01555 0.02013 = 0.01975 -0.00302 0.00362 0.00253 AFIX 13 H81 2 0.354702 0.407793 0.053334 31.00000 -1.20000 AFIX 0 C82 1 0.300562 0.306216 0.047323 31.00000 0.02024 0.02183 = 0.02389 -0.00585 0.00205 0.00259 AFIX 23 H82A 2 0.270126 0.279647 0.066178 31.00000 -1.20000 H82B 2 0.274406 0.321840 0.015759 31.00000 -1.20000 AFIX 0 C83 1 0.354166 0.249265 0.038205 31.00000 0.02754 0.02435 = 0.02890 -0.00767 0.00333 0.00512 AFIX 23 H83A 2 0.379975 0.272281 0.014677 31.00000 -1.20000 H83B 2 0.333030 0.201060 0.023726 31.00000 -1.20000 AFIX 0 C84 1 0.401021 0.229186 0.084883 31.00000 0.02620 0.02441 = 0.03367 -0.00465 -0.00168 0.00558 AFIX 23 H84A 2 0.376433 0.199556 0.106607 31.00000 -1.20000 H84B 2 0.437219 0.195667 0.077055 31.00000 -1.20000 AFIX 0 C85 1 0.430524 0.301145 0.110888 31.00000 0.01950 0.02409 = 0.03044 -0.00005 0.00168 0.00423 AFIX 23 H85A 2 0.459318 0.327674 0.090722 31.00000 -1.20000 H85B 2 0.458378 0.286000 0.141905 31.00000 -1.20000 AFIX 0 C86 1 0.376388 0.357101 0.121120 31.00000 0.01691 0.01986 = 0.02161 -0.00063 0.00309 0.00017 AFIX 23 H86A 2 0.397394 0.404844 0.136379 31.00000 -1.20000 H86B 2 0.351073 0.332593 0.144447 31.00000 -1.20000 PART 2 AFIX 0 C381 1 0.336852 0.360015 0.088157 -31.00000 0.01847 0.02066 = 0.02228 -0.00234 0.00387 0.00082 AFIX 13 H381 2 0.349766 0.343799 0.122809 -31.00000 -1.20000 AFIX 0 C382 1 0.305781 0.286799 0.059613 -31.00000 0.02075 0.02107 = 0.02356 -0.00341 0.00269 0.00095 AFIX 23 H38A 2 0.265653 0.270240 0.072522 -31.00000 -1.20000 H38B 2 0.292436 0.300065 0.024884 -31.00000 -1.20000 AFIX 0 C383 1 0.356855 0.219474 0.064772 -31.00000 0.02456 0.02290 = 0.02817 -0.00487 0.00172 0.00381 AFIX 23 H38C 2 0.364330 0.201280 0.098868 -31.00000 -1.20000 H38D 2 0.337777 0.175594 0.044129 -31.00000 -1.20000 AFIX 0 C384 1 0.420353 0.240187 0.051447 -31.00000 0.02463 0.02433 = 0.03099 -0.00336 0.00169 0.00426 AFIX 23 H38E 2 0.414672 0.249616 0.016033 -31.00000 -1.20000 H38F 2 0.451850 0.196504 0.059257 -31.00000 -1.20000 AFIX 0 C385 1 0.448629 0.312746 0.078441 -31.00000 0.02221 0.02387 = 0.02905 -0.00205 0.00167 0.00348 AFIX 23 H38G 2 0.458430 0.301602 0.113672 -31.00000 -1.20000 H38H 2 0.490757 0.327161 0.067569 -31.00000 -1.20000 AFIX 0 C386 1 0.400691 0.379814 0.069552 -31.00000 0.01907 0.02138 = 0.02500 -0.00073 0.00318 0.00038 AFIX 23 H38I 2 0.420961 0.426755 0.086369 -31.00000 -1.20000 H38J 2 0.390764 0.391171 0.034352 -31.00000 -1.20000 PART 0 AFIX 0 PART 1 C91 1 0.305531 0.533655 0.113874 41.00000 0.04014 0.03143 = 0.03796 -0.00591 0.00920 -0.01333 AFIX 13 H91 2 0.271213 0.575164 0.105835 41.00000 -1.20000 AFIX 3 C92 1 0.362979 0.562995 0.092976 41.00000 0.02463 0.02734 = 0.03475 0.00001 0.00381 -0.00837 AFIX 23 H92A 2 0.349855 0.570068 0.057516 41.00000 -1.20000 H92B 2 0.399368 0.524370 0.098450 41.00000 -1.20000 AFIX 3 C93 1 0.387815 0.641476 0.116545 41.00000 0.02880 0.02889 = 0.04352 0.00098 -0.00026 -0.00746 AFIX 23 H93A 2 0.429675 0.656413 0.105457 41.00000 -1.20000 H93B 2 0.354504 0.682434 0.106023 41.00000 -1.20000 AFIX 3 C94 1 0.399620 0.635729 0.172059 41.00000 0.03042 0.02874 = 0.04254 -0.00634 0.00020 -0.00596 AFIX 23 H94A 2 0.435873 0.598129 0.182415 41.00000 -1.20000 H94B 2 0.414313 0.687056 0.185860 41.00000 -1.20000 AFIX 3 C95 1 0.342192 0.611929 0.191387 41.00000 0.03037 0.02941 = 0.03764 -0.00916 0.00621 0.00104 AFIX 23 H95A 2 0.306910 0.651660 0.184035 41.00000 -1.20000 H95B 2 0.353386 0.606568 0.227092 41.00000 -1.20000 AFIX 3 C96 1 0.316057 0.529728 0.167603 41.00000 0.02782 0.03038 = 0.03387 -0.00715 0.00891 -0.00871 AFIX 23 H96A 2 0.348953 0.488666 0.178872 41.00000 -1.20000 H96B 2 0.273828 0.515745 0.178470 41.00000 -1.20000 AFIX 0 PART 0 PART 2 C391 1 0.303834 0.533592 0.113844 -41.00000 0.03423 0.03005 = 0.03572 -0.00486 0.00676 -0.00845 AFIX 13 H391 2 0.332594 0.550294 0.089988 -41.00000 -1.20000 AFIX 3 C392 1 0.285634 0.590392 0.127344 -41.00000 0.03048 0.02865 = 0.03406 -0.00589 0.00635 -0.00640 AFIX 23 H39A 2 0.252632 0.575657 0.148025 -41.00000 -1.20000 H39B 2 0.260265 0.615867 0.098308 -41.00000 -1.20000 AFIX 3 C393 1 0.328714 0.657270 0.156049 -41.00000 0.03060 0.02871 = 0.03726 -0.00453 0.00409 -0.00445 AFIX 23 H39C 2 0.298624 0.697867 0.165088 -41.00000 -1.20000 H39D 2 0.356726 0.681443 0.134382 -41.00000 -1.20000 AFIX 3 C394 1 0.378414 0.625070 0.207249 -41.00000 0.03354 0.03156 = 0.03805 -0.00635 0.00158 -0.00318 AFIX 23 H39E 2 0.413627 0.663510 0.218581 -41.00000 -1.20000 H39F 2 0.352164 0.616007 0.233540 -41.00000 -1.20000 AFIX 3 C395 1 0.406114 0.555270 0.193949 -41.00000 0.02953 0.02941 = 0.03607 -0.00522 0.00449 -0.00408 AFIX 23 H39G 2 0.429712 0.531710 0.224282 -41.00000 -1.20000 H39H 2 0.440528 0.569732 0.174401 -41.00000 -1.20000 AFIX 3 C396 1 0.365814 0.491670 0.166749 -41.00000 0.03091 0.02920 = 0.03349 -0.00465 0.00635 -0.00633 AFIX 23 H39I 2 0.341409 0.463157 0.189083 -41.00000 -1.20000 H39J 2 0.395708 0.454472 0.154014 -41.00000 -1.20000 AFIX 0 PART 0 C101 1 0.062715 0.526886 0.170500 11.00000 0.01566 0.01420 = 0.01684 -0.00139 0.00391 0.00117 AFIX 13 H10A 2 0.033922 0.532966 0.195967 11.00000 -1.20000 AFIX 0 C102 1 0.109527 0.596989 0.174496 11.00000 0.01878 0.01626 = 0.02225 -0.00224 0.00047 -0.00174 AFIX 23 H10B 2 0.137005 0.597685 0.207180 11.00000 -1.20000 H10C 2 0.139685 0.591736 0.150319 11.00000 -1.20000 AFIX 0 C103 1 0.071499 0.673751 0.165972 11.00000 0.03018 0.01716 = 0.02601 -0.00020 0.00443 0.00117 AFIX 23 H10D 2 0.045701 0.682333 0.192578 11.00000 -1.20000 H10E 2 0.103463 0.717118 0.166456 11.00000 -1.20000 AFIX 0 C104 1 0.017043 0.527503 0.120912 11.00000 0.01389 0.02127 = 0.02157 -0.00155 0.00043 0.00108 AFIX 23 H10F 2 0.043949 0.521115 0.094742 11.00000 -1.20000 H10G 2 -0.014484 0.483471 0.119038 11.00000 -1.20000 AFIX 0 C105 1 -0.021409 0.603997 0.113819 11.00000 0.02009 0.02656 = 0.02828 -0.00290 -0.00214 0.00769 AFIX 23 H10H 2 -0.049981 0.603853 0.081549 11.00000 -1.20000 H10I 2 -0.050530 0.608361 0.138748 11.00000 -1.20000 AFIX 0 C106 1 0.024474 0.673606 0.117478 11.00000 0.03549 0.02061 = 0.02868 0.00151 0.00132 0.00955 AFIX 23 H10J 2 -0.002144 0.721981 0.114335 11.00000 -1.20000 H10K 2 0.050584 0.672170 0.090595 11.00000 -1.20000 AFIX 0 C111 1 0.212990 0.470351 0.260726 11.00000 0.01441 0.02933 = 0.01664 -0.00438 0.00254 0.00378 AFIX 23 H11A 2 0.242727 0.442673 0.241809 11.00000 -1.20000 H11B 2 0.212370 0.526003 0.251619 11.00000 -1.20000 AFIX 0 C112 1 0.142414 0.436653 0.248514 11.00000 0.01597 0.01943 = 0.01471 -0.00197 0.00207 0.00187 AFIX 13 H11C 2 0.146303 0.381112 0.259184 11.00000 -1.20000 AFIX 0 C113 1 0.123006 0.465241 0.333755 11.00000 0.02296 0.02888 = 0.01837 -0.00514 0.00597 0.00044 AFIX 23 H11D 2 0.093272 0.491925 0.353126 11.00000 -1.20000 H11E 2 0.123961 0.409312 0.342210 11.00000 -1.20000 AFIX 0 C114 1 0.192758 0.498903 0.346215 11.00000 0.02102 0.03963 = 0.01602 -0.00682 0.00261 -0.00226 AFIX 23 H11F 2 0.210052 0.489677 0.380984 11.00000 -1.20000 H11G 2 0.191093 0.555766 0.340662 11.00000 -1.20000 AFIX 0 C115 1 0.096068 0.475139 0.279791 11.00000 0.01270 0.02648 = 0.01676 -0.00332 0.00559 -0.00034 AFIX 23 H11H 2 0.091742 0.531204 0.271888 11.00000 -1.20000 H11I 2 0.051430 0.451358 0.272285 11.00000 -1.20000 AFIX 0 C116 1 0.239466 0.461753 0.315218 11.00000 0.01629 0.03842 = 0.01796 -0.00570 -0.00119 0.00079 AFIX 23 H11J 2 0.244823 0.405872 0.323421 11.00000 -1.20000 H11K 2 0.283652 0.486640 0.322784 11.00000 -1.20000 AFIX 0 C121 1 0.026447 0.326827 0.125521 11.00000 0.02123 0.01670 = 0.02032 -0.00248 0.00228 -0.00078 AFIX 23 H12A 2 0.017073 0.369489 0.101581 11.00000 -1.20000 H12B 2 0.066981 0.299644 0.119394 11.00000 -1.20000 AFIX 0 C122 1 0.038939 0.361604 0.177519 11.00000 0.01476 0.01931 = 0.01989 -0.00306 0.00433 -0.00270 AFIX 13 H12C 2 -0.002055 0.390229 0.182412 11.00000 -1.20000 AFIX 0 C123 1 0.049678 0.294973 0.214679 11.00000 0.02512 0.01976 = 0.02086 -0.00209 0.00613 -0.00139 AFIX 23 H12D 2 0.090956 0.266823 0.211336 11.00000 -1.20000 H12E 2 0.055102 0.316859 0.247885 11.00000 -1.20000 AFIX 0 C124 1 -0.021539 0.204746 0.155907 11.00000 0.03829 0.02401 = 0.03381 -0.00584 0.01101 -0.01445 AFIX 23 H12F 2 0.016747 0.172500 0.150553 11.00000 -1.20000 H12G 2 -0.061348 0.171045 0.151909 11.00000 -1.20000 AFIX 0 C125 1 -0.031946 0.269577 0.118555 11.00000 0.02361 0.02625 = 0.02899 -0.00995 0.00328 -0.00614 AFIX 23 H12H 2 -0.073341 0.297857 0.121398 11.00000 -1.20000 H12I 2 -0.036986 0.246880 0.085574 11.00000 -1.20000 AFIX 0 C126 1 -0.008760 0.237717 0.207561 11.00000 0.03614 0.02810 = 0.03045 -0.00152 0.01013 -0.01029 AFIX 23 H12J 2 0.000863 0.194475 0.231059 11.00000 -1.20000 H12K 2 -0.049173 0.264622 0.214186 11.00000 -1.20000 AFIX 0 MOLE 2 B1 3 0.298481 0.713464 0.431132 11.00000 0.01736 0.01443 = 0.03061 0.00226 0.00317 0.00114 CL1 5 0.147301 0.951097 0.357363 11.00000 0.03312 0.02537 = 0.03851 0.00223 0.00516 0.01264 CL2 5 0.231506 0.744231 0.236241 11.00000 0.03887 0.06697 = 0.02735 -0.01990 -0.00061 0.00718 CL3 5 0.483227 0.590472 0.339805 11.00000 0.03015 0.04506 = 0.06044 0.01044 0.02804 0.01130 CL4 5 0.348355 0.406088 0.445911 11.00000 0.04592 0.01746 = 0.05424 0.00611 0.01808 0.00510 CL7 5 0.197477 0.754620 0.596005 11.00000 0.06516 0.02841 = 0.01797 -0.00271 0.00718 0.01716 CL8 5 0.065614 0.583965 0.449305 11.00000 0.01414 0.03134 = 0.03323 0.01000 0.00057 -0.00272 C201 1 0.257790 0.755998 0.382058 11.00000 0.01258 0.01324 = 0.02915 -0.00060 0.00509 -0.00485 C202 1 0.219569 0.822572 0.387728 11.00000 0.01828 0.01647 = 0.02476 0.00117 0.00641 0.00027 AFIX 43 H20A 2 0.214415 0.838895 0.419396 11.00000 -1.20000 AFIX 0 C203 1 0.189590 0.864301 0.348029 11.00000 0.01663 0.01748 = 0.03170 0.00037 0.00948 -0.00058 C204 1 0.192079 0.841664 0.301085 11.00000 0.01638 0.02902 = 0.02702 0.00357 -0.00119 -0.00166 AFIX 43 H20B 2 0.171025 0.870856 0.273998 11.00000 -1.20000 AFIX 0 C205 1 0.226726 0.774405 0.295431 11.00000 0.01954 0.03531 = 0.02482 -0.00812 0.00563 -0.00604 C206 1 0.259376 0.732616 0.334349 11.00000 0.01571 0.01695 = 0.03368 -0.00689 0.00523 -0.00345 AFIX 43 H20C 2 0.283343 0.687165 0.328598 11.00000 -1.20000 AFIX 0 C211 1 0.337428 0.635275 0.417692 11.00000 0.01352 0.02306 = 0.02790 0.00147 0.00214 0.00251 C212 1 0.387474 0.642514 0.388615 11.00000 0.02004 0.02361 = 0.04539 0.00821 0.01299 0.00399 AFIX 43 H21B 2 0.396586 0.692085 0.376226 11.00000 -1.20000 AFIX 0 C213 1 0.423274 0.578847 0.377939 11.00000 0.01551 0.03472 = 0.03413 0.00472 0.00828 0.00404 C214 1 0.413859 0.505390 0.395421 11.00000 0.01931 0.02469 = 0.02535 -0.00352 0.00052 0.00591 AFIX 43 H21C 2 0.439624 0.462219 0.388290 11.00000 -1.20000 AFIX 0 C215 1 0.364574 0.498014 0.424060 11.00000 0.02382 0.01691 = 0.02543 0.00147 -0.00060 0.00031 C216 1 0.327024 0.561084 0.434921 11.00000 0.01505 0.01825 = 0.02111 -0.00068 0.00080 0.00015 AFIX 43 H21D 2 0.293642 0.553408 0.454465 11.00000 -1.20000 AFIX 0 C221 1 0.242015 0.694798 0.465614 11.00000 0.01833 0.01052 = 0.02156 0.00252 0.00142 0.00330 C222 1 0.244691 0.725333 0.512488 11.00000 0.02344 0.01227 = 0.02210 -0.00036 -0.00282 0.00152 AFIX 43 H22C 2 0.282689 0.753737 0.527017 11.00000 -1.20000 AFIX 0 C223 1 0.192327 0.714449 0.537876 11.00000 0.03818 0.01531 = 0.01576 -0.00066 0.00250 0.01097 C224 1 0.136050 0.673455 0.518703 11.00000 0.02393 0.02285 = 0.02207 0.00953 0.01077 0.01277 AFIX 43 H22D 2 0.099885 0.667846 0.535908 11.00000 -1.20000 AFIX 0 C225 1 0.134742 0.640833 0.473164 11.00000 0.01435 0.01724 = 0.02199 0.00614 0.00040 0.00261 C226 1 0.185244 0.651161 0.446761 11.00000 0.01784 0.01587 = 0.01762 0.00032 0.00167 0.00201 AFIX 43 H22E 2 0.181827 0.628590 0.415400 11.00000 -1.20000 PART 1 AFIX 0 CL5 5 0.523375 0.745132 0.555795 21.00000 0.01552 0.04553 = 0.04576 -0.00065 -0.00341 -0.00045 CL6 5 0.404467 0.996570 0.465361 21.00000 0.03181 0.01699 = 0.03664 -0.00316 0.00953 -0.00797 C231 1 0.356408 0.771380 0.456985 21.00000 0.01784 0.02124 = 0.02216 -0.00138 0.00673 -0.00314 C232 1 0.409454 0.739097 0.490121 21.00000 0.01829 0.02263 = 0.02476 -0.00087 0.00732 -0.00132 AFIX 43 H232 2 0.411100 0.684588 0.495671 21.00000 -1.20000 AFIX 0 C233 1 0.458780 0.786254 0.514414 21.00000 0.01875 0.02793 = 0.02791 -0.00190 0.00548 -0.00154 C234 1 0.459261 0.866012 0.508289 21.00000 0.02050 0.02910 = 0.03020 -0.00384 0.00522 -0.00745 AFIX 43 H234 2 0.494050 0.897450 0.524798 21.00000 -1.20000 AFIX 0 C235 1 0.404221 0.899197 0.475526 21.00000 0.02067 0.02364 = 0.02550 0.00100 0.00403 -0.00741 C236 1 0.356518 0.851661 0.450252 21.00000 0.01782 0.02165 = 0.02320 -0.00031 0.00699 -0.00380 AFIX 43 H236 2 0.322358 0.874390 0.427345 21.00000 -1.20000 PART 2 AFIX 0 C331 1 0.353812 0.773922 0.466829 -21.00000 0.01819 0.02160 = 0.02328 -0.00040 0.00596 -0.00322 C332 1 0.398416 0.748643 0.507754 -21.00000 0.01967 0.02363 = 0.02414 -0.00050 0.00499 -0.00276 AFIX 43 H332 2 0.396976 0.695984 0.517788 -21.00000 -1.20000 AFIX 0 C333 1 0.443835 0.797946 0.533490 -21.00000 0.02193 0.02713 = 0.02605 -0.00254 0.00380 -0.00380 C334 1 0.446666 0.876510 0.523732 -21.00000 0.02191 0.02682 = 0.02638 -0.00341 0.00528 -0.00553 AFIX 43 H334 2 0.473342 0.911894 0.544590 -21.00000 -1.20000 AFIX 0 C335 1 0.411660 0.896570 0.485717 -21.00000 0.02121 0.02352 = 0.02592 -0.00150 0.00560 -0.00632 C336 1 0.359773 0.852625 0.456951 -21.00000 0.01881 0.02214 = 0.02361 -0.00045 0.00607 -0.00317 H336 2 0.333079 0.881347 0.435467 -21.00000 -1.20000 CL35 5 0.499590 0.761527 0.583051 -21.00000 0.05650 0.05819 = 0.04569 0.01698 -0.02840 -0.03521 CL36 5 0.400176 1.004522 0.470918 -21.00000 0.06140 0.02050 = 0.07356 -0.01623 0.03733 -0.01867 PART 0 HKLF 4 REM test in P2(1)/c REM R1 = 0.0282 for 16919 Fo > 4sig(Fo) and 0.0383 for all 19803 data REM 1165 parameters refined using 828 restraints END WGHT 0.0316 16.2478 REM Highest difference peak 2.522, deepest hole -1.725, 1-sigma level 0.112 Q1 1 0.2161 0.2602 0.1926 11.00000 0.05 2.52 Q2 1 0.1884 0.3966 0.1612 11.00000 0.05 2.23 Q3 1 0.1859 0.3616 0.1340 11.00000 0.05 1.70 Q4 1 0.2700 0.0783 0.1918 11.00000 0.05 1.68 Q5 1 0.2211 0.3229 0.1671 11.00000 0.05 1.65 Q6 1 0.2215 0.2179 0.1647 11.00000 0.05 1.57 Q7 1 0.2707 0.1831 0.1931 11.00000 0.05 1.50 Q8 1 0.1911 0.4667 0.1383 11.00000 0.05 1.40 Q9 1 0.1615 0.7458 0.5951 11.00000 0.05 1.39 Q10 1 0.3388 0.5169 0.1205 11.00000 0.05 1.22 Q11 1 0.1476 0.9366 0.3284 11.00000 0.05 1.03 Q12 1 0.5001 0.6055 0.3682 11.00000 0.05 0.99 Q13 1 0.2708 0.1279 0.2211 11.00000 0.05 0.85 Q14 1 0.2288 0.3114 0.1299 11.00000 0.05 0.84 Q15 1 0.1963 0.3019 0.1292 11.00000 0.05 0.83 Q16 1 0.1822 0.4549 0.0998 11.00000 0.05 0.79 Q17 1 0.2314 0.4942 0.0467 11.00000 0.05 0.74 Q18 1 0.2652 0.1191 0.1603 11.00000 0.05 0.73 Q19 1 0.3021 -0.0093 0.2220 11.00000 0.05 0.68 Q20 1 0.3256 0.5996 0.1866 11.00000 0.05 0.67 ; _shelx_res_checksum 22620 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 0.26822(2) 0.13173(2) 0.19169(2) 0.01282(4) Uani 1 1 d . . . . . Tl1 Tl 0.22128(2) 0.27275(2) 0.16600(2) 0.02030(4) Uani 1 1 d . . . . . P1 P 0.21761(4) 0.06132(5) 0.12675(3) 0.01405(18) Uani 1 1 d . . . . . Pt2 Pt 0.18659(2) 0.41536(2) 0.13426(2) 0.01500(4) Uani 1 1 d . . . . . P2 P 0.32450(4) 0.15242(6) 0.26827(3) 0.01350(18) Uani 1 1 d . . . . . P3 P 0.26377(5) 0.44456(6) 0.08670(3) 0.0217(2) Uani 1 1 d . . . . . P4 P 0.10836(4) 0.43375(5) 0.18247(3) 0.01411(18) Uani 1 1 d . . . . . C14 C 0.18717(17) 0.1115(2) 0.06772(12) 0.0175(7) Uani 1 1 d . . . . . H14A H 0.2206 0.1528 0.0645 0.021 Uiso 1 1 calc R U . . . C15 C 0.12138(18) 0.1543(2) 0.06858(13) 0.0213(8) Uani 1 1 d . . . . . H15A H 0.0858 0.1157 0.0701 0.026 Uiso 1 1 calc R U . . . H15B H 0.1255 0.1869 0.0981 0.026 Uiso 1 1 calc R U . . . C16 C 0.1805(2) 0.0628(3) 0.02075(13) 0.0268(9) Uani 1 1 d . . . . . H16A H 0.2232 0.0367 0.0190 0.032 Uiso 1 1 calc R U . . . H16B H 0.1464 0.0221 0.0214 0.032 Uiso 1 1 calc R U . . . C17 C 0.09667(19) 0.1574(3) -0.02235(14) 0.0315(10) Uani 1 1 d . . . . . H17A H 0.0599 0.1196 -0.0235 0.038 Uiso 1 1 calc R U . . . H17B H 0.0865 0.1920 -0.0509 0.038 Uiso 1 1 calc R U . . . C18 C 0.1611(2) 0.1140(3) -0.02428(14) 0.0337(10) Uani 1 1 d . . . . . H18A H 0.1970 0.1519 -0.0264 0.040 Uiso 1 1 calc R U . . . H18B H 0.1557 0.0811 -0.0538 0.040 Uiso 1 1 calc R U . . . C19 C 0.1021(2) 0.2055(3) 0.02388(15) 0.0311(10) Uani 1 1 d . . . . . H19A H 0.0590 0.2309 0.0253 0.037 Uiso 1 1 calc R U . . . H19B H 0.1358 0.2467 0.0235 0.037 Uiso 1 1 calc R U . . . C21 C 0.14244(17) 0.0147(2) 0.14312(12) 0.0169(7) Uani 1 1 d . . . . . H21A H 0.1067 0.0549 0.1365 0.020 Uiso 1 1 calc R U . . . C22 C 0.05746(19) -0.1042(2) 0.17870(14) 0.0239(8) Uani 1 1 d . . . . . H22A H 0.0139 -0.1212 0.1861 0.029 Uiso 1 1 calc R U . . . H22B H 0.0895 -0.1472 0.1874 0.029 Uiso 1 1 calc R U . . . C23 C 0.08082(18) -0.0327(2) 0.20874(13) 0.0213(8) Uani 1 1 d . . . . . H23A H 0.0852 -0.0453 0.2437 0.026 Uiso 1 1 calc R U . . . H23B H 0.0476 0.0094 0.2014 0.026 Uiso 1 1 calc R U . . . C24 C 0.11644(18) -0.0553(2) 0.11168(13) 0.0209(8) Uani 1 1 d . . . . . H24A H 0.1503 -0.0970 0.1161 0.025 Uiso 1 1 calc R U . . . H24B H 0.1091 -0.0397 0.0771 0.025 Uiso 1 1 calc R U . . . C25 C 0.05127(19) -0.0868(2) 0.12471(14) 0.0247(9) Uani 1 1 d . . . . . H25A H 0.0156 -0.0481 0.1154 0.030 Uiso 1 1 calc R U . . . H25B H 0.0387 -0.1349 0.1060 0.030 Uiso 1 1 calc R U . . . C26 C 0.14789(18) -0.0047(2) 0.19737(12) 0.0202(8) Uani 1 1 d . . . . . H26A H 0.1817 -0.0458 0.2062 0.024 Uiso 1 1 calc R U . . . H26B H 0.1623 0.0421 0.2170 0.024 Uiso 1 1 calc R U . . . C31 C 0.33373(18) 0.0237(2) 0.09294(14) 0.0239(8) Uani 1 1 d . . . . . H31A H 0.3181 0.0579 0.0649 0.029 Uiso 1 1 calc R U . . . H31B H 0.3572 0.0565 0.1195 0.029 Uiso 1 1 calc R U . . . C32 C 0.34673(19) -0.1311(2) 0.13767(16) 0.0290(9) Uani 1 1 d . . . . . H32A H 0.3628 -0.1646 0.1660 0.035 Uiso 1 1 calc R U . . . H32B H 0.3234 -0.1645 0.1114 0.035 Uiso 1 1 calc R U . . . C33 C 0.29808(18) -0.0705(2) 0.15194(14) 0.0225(8) Uani 1 1 d . . . . . H33A H 0.2597 -0.0975 0.1619 0.027 Uiso 1 1 calc R U . . . H33B H 0.3204 -0.0401 0.1800 0.027 Uiso 1 1 calc R U . . . C34 C 0.27352(17) -0.0153(2) 0.10982(13) 0.0185(8) Uani 1 1 d . . . . . H34A H 0.2489 -0.0462 0.0823 0.022 Uiso 1 1 calc R U . . . C35 C 0.40563(19) -0.0923(3) 0.12050(15) 0.0308(10) Uani 1 1 d . . . . . H35A H 0.4348 -0.1325 0.1098 0.037 Uiso 1 1 calc R U . . . H35B H 0.4317 -0.0631 0.1477 0.037 Uiso 1 1 calc R U . . . C36 C 0.3821(2) -0.0367(3) 0.07842(15) 0.0326(10) Uani 1 1 d . . . . . H36A H 0.3598 -0.0667 0.0501 0.039 Uiso 1 1 calc R U . . . H36B H 0.4208 -0.0099 0.0689 0.039 Uiso 1 1 calc R U . . . C41 C 0.32444(18) -0.0088(2) 0.28216(14) 0.0207(8) Uani 1 1 d . . . . . H41A H 0.2968 -0.0068 0.3081 0.025 Uiso 1 1 calc R U . . . H41B H 0.2945 -0.0071 0.2505 0.025 Uiso 1 1 calc R U . . . C42 C 0.37118(17) 0.0617(2) 0.28663(12) 0.0175(7) Uani 1 1 d . . . . . H42A H 0.4010 0.0535 0.2621 0.021 Uiso 1 1 calc R U . . . C43 C 0.41639(19) 0.0600(2) 0.33637(13) 0.0257(9) Uani 1 1 d . . . . . H43A H 0.4472 0.1048 0.3392 0.031 Uiso 1 1 calc R U . . . H43B H 0.3891 0.0642 0.3625 0.031 Uiso 1 1 calc R U . . . C44 C 0.4560(2) -0.0161(3) 0.34208(15) 0.0339(10) Uani 1 1 d . . . . . H44A H 0.4869 -0.0171 0.3182 0.041 Uiso 1 1 calc R U . . . H44B H 0.4830 -0.0180 0.3750 0.041 Uiso 1 1 calc R U . . . C45 C 0.36418(19) -0.0845(2) 0.28626(14) 0.0241(8) Uani 1 1 d . . . . . H45A H 0.3334 -0.1294 0.2838 0.029 Uiso 1 1 calc R U . . . H45B H 0.3899 -0.0879 0.2592 0.029 Uiso 1 1 calc R U . . . C46 C 0.4114(2) -0.0876(3) 0.33471(15) 0.0342(10) Uani 1 1 d . . . . . H46A H 0.3852 -0.0910 0.3615 0.041 Uiso 1 1 calc R U . . . H46B H 0.4392 -0.1349 0.3357 0.041 Uiso 1 1 calc R U . . . C51 C 0.38658(17) 0.2316(2) 0.27985(12) 0.0181(8) Uani 1 1 d . . . . . H51A H 0.4064 0.2297 0.3150 0.022 Uiso 1 1 calc R U . . . C52 C 0.44328(17) 0.2213(2) 0.25052(14) 0.0238(9) Uani 1 1 d . . . . . H52A H 0.4252 0.2221 0.2154 0.029 Uiso 1 1 calc R U . . . H52B H 0.4651 0.1704 0.2583 0.029 Uiso 1 1 calc R U . . . C53 C 0.35511(18) 0.3118(2) 0.26975(13) 0.0227(8) Uani 1 1 d . . . . . H53A H 0.3359 0.3159 0.2349 0.027 Uiso 1 1 calc R U . . . H53B H 0.3187 0.3183 0.2888 0.027 Uiso 1 1 calc R U . . . C54 C 0.4061(2) 0.3763(3) 0.28299(14) 0.0291(9) Uani 1 1 d . . . . . H54A H 0.3846 0.4275 0.2754 0.035 Uiso 1 1 calc R U . . . H54B H 0.4231 0.3746 0.3183 0.035 Uiso 1 1 calc R U . . . C55 C 0.49445(19) 0.2869(3) 0.26253(15) 0.0307(10) Uani 1 1 d . . . . . H55A H 0.5162 0.2817 0.2968 0.037 Uiso 1 1 calc R U . . . H55B H 0.5290 0.2813 0.2418 0.037 Uiso 1 1 calc R U . . . C56 C 0.46358(19) 0.3673(3) 0.25497(15) 0.0297(10) Uani 1 1 d . . . . . H56A H 0.4474 0.3756 0.2199 0.036 Uiso 1 1 calc R U . . . H56B H 0.4977 0.4072 0.2660 0.036 Uiso 1 1 calc R U . . . C61 C 0.27029(17) 0.1645(2) 0.31515(12) 0.0172(7) Uani 1 1 d . . . . . H61A H 0.2579 0.1105 0.3236 0.021 Uiso 1 1 calc R U . . . C62 C 0.20440(17) 0.2051(2) 0.29600(13) 0.0211(8) Uani 1 1 d . . . . . H62A H 0.2128 0.2604 0.2892 0.025 Uiso 1 1 calc R U . . . H62B H 0.1835 0.1803 0.2653 0.025 Uiso 1 1 calc R U . . . C63 C 0.30253(19) 0.2016(3) 0.36381(12) 0.0242(9) Uani 1 1 d . . . . . H63A H 0.3447 0.1746 0.3763 0.029 Uiso 1 1 calc R U . . . H63B H 0.3128 0.2569 0.3585 0.029 Uiso 1 1 calc R U . . . C64 C 0.1574(2) 0.1999(3) 0.33324(15) 0.0309(10) Uani 1 1 d . . . . . H64A H 0.1454 0.1449 0.3373 0.037 Uiso 1 1 calc R U . . . H64B H 0.1162 0.2289 0.3210 0.037 Uiso 1 1 calc R U . . . C65 C 0.1887(2) 0.2332(3) 0.38265(15) 0.0358(11) Uani 1 1 d . . . . . H65A H 0.1944 0.2901 0.3797 0.043 Uiso 1 1 calc R U . . . H65B H 0.1585 0.2241 0.4064 0.043 Uiso 1 1 calc R U . . . C66 C 0.2559(2) 0.1961(3) 0.40115(14) 0.0310(10) Uani 1 1 d . . . . . H66A H 0.2493 0.1407 0.4088 0.037 Uiso 1 1 calc R U . . . H66B H 0.2765 0.2224 0.4314 0.037 Uiso 1 1 calc R U . . . C71 C 0.1728(2) 0.4178(3) -0.00049(15) 0.0361(11) Uani 1 1 d . . . . . H71A H 0.1683 0.4187 -0.0363 0.043 Uiso 1 1 calc R U . . . H71B H 0.1824 0.3635 0.0103 0.043 Uiso 1 1 calc R U . . . C72 C 0.1071(2) 0.4427(3) 0.01403(15) 0.0359(11) Uani 1 1 d . . . . . H72A H 0.1096 0.4363 0.0495 0.043 Uiso 1 1 calc R U . . . H72B H 0.0711 0.4089 -0.0023 0.043 Uiso 1 1 calc R U . . . C73 C 0.2128(3) 0.5546(3) 0.00915(17) 0.0501(15) Uani 1 1 d . . . . . H73A H 0.2487 0.5883 0.0260 0.060 Uiso 1 1 calc R U . . . H73B H 0.2104 0.5629 -0.0262 0.060 Uiso 1 1 calc R U . . . C74 C 0.2314(2) 0.4691(3) 0.02092(15) 0.0374(11) Uani 1 1 d . . . . . H74A H 0.2681 0.4565 0.0025 0.045 Uiso 1 1 calc R U . . . C75 C 0.0912(3) 0.5276(3) 0.00015(16) 0.0435(12) Uani 1 1 d . . . . . H75A H 0.0846 0.5333 -0.0356 0.052 Uiso 1 1 calc R U . . . H75B H 0.0497 0.5433 0.0114 0.052 Uiso 1 1 calc R U . . . C76 C 0.1481(3) 0.5796(3) 0.02335(19) 0.0476(13) Uani 1 1 d . . . . . H76A H 0.1386 0.6341 0.0130 0.057 Uiso 1 1 calc R U . . . H76B H 0.1518 0.5775 0.0591 0.057 Uiso 1 1 calc R U . . . C81 C 0.3282(3) 0.3794(3) 0.0748(2) 0.0184(10) Uani 0.734(4) 1 d . U P A 1 H81 H 0.3547 0.4078 0.0533 0.022 Uiso 0.734(4) 1 calc R U P A 1 C82 C 0.3006(3) 0.3062(4) 0.0473(2) 0.0222(10) Uani 0.734(4) 1 d . U P A 1 H82A H 0.2701 0.2796 0.0662 0.027 Uiso 0.734(4) 1 calc R U P A 1 H82B H 0.2744 0.3218 0.0158 0.027 Uiso 0.734(4) 1 calc R U P A 1 C83 C 0.3542(3) 0.2493(3) 0.0382(2) 0.0271(10) Uani 0.734(4) 1 d . U P A 1 H83A H 0.3800 0.2723 0.0147 0.032 Uiso 0.734(4) 1 calc R U P A 1 H83B H 0.3330 0.2011 0.0237 0.032 Uiso 0.734(4) 1 calc R U P A 1 C84 C 0.4010(3) 0.2292(3) 0.0849(2) 0.0288(10) Uani 0.734(4) 1 d . U P A 1 H84A H 0.3764 0.1996 0.1066 0.035 Uiso 0.734(4) 1 calc R U P A 1 H84B H 0.4372 0.1957 0.0771 0.035 Uiso 0.734(4) 1 calc R U P A 1 C85 C 0.4305(3) 0.3011(3) 0.1109(2) 0.0250(9) Uani 0.734(4) 1 d . U P A 1 H85A H 0.4593 0.3277 0.0907 0.030 Uiso 0.734(4) 1 calc R U P A 1 H85B H 0.4584 0.2860 0.1419 0.030 Uiso 0.734(4) 1 calc R U P A 1 C86 C 0.3764(2) 0.3571(3) 0.12112(17) 0.0195(9) Uani 0.734(4) 1 d . U P A 1 H86A H 0.3974 0.4048 0.1364 0.023 Uiso 0.734(4) 1 calc R U P A 1 H86B H 0.3511 0.3326 0.1444 0.023 Uiso 0.734(4) 1 calc R U P A 1 C381 C 0.3369(9) 0.3600(10) 0.0882(6) 0.0204(13) Uani 0.266(4) 1 d . U P A 2 H381 H 0.3498 0.3438 0.1228 0.024 Uiso 0.266(4) 1 calc R U P A 2 C382 C 0.3058(9) 0.2868(11) 0.0596(6) 0.0219(13) Uani 0.266(4) 1 d . U P A 2 H38A H 0.2657 0.2702 0.0725 0.026 Uiso 0.266(4) 1 calc R U P A 2 H38B H 0.2924 0.3001 0.0249 0.026 Uiso 0.266(4) 1 calc R U P A 2 C383 C 0.3569(7) 0.2195(9) 0.0648(6) 0.0255(13) Uani 0.266(4) 1 d . U P A 2 H38C H 0.3643 0.2013 0.0989 0.031 Uiso 0.266(4) 1 calc R U P A 2 H38D H 0.3378 0.1756 0.0441 0.031 Uiso 0.266(4) 1 calc R U P A 2 C384 C 0.4204(7) 0.2402(9) 0.0514(6) 0.0270(13) Uani 0.266(4) 1 d . U P A 2 H38E H 0.4147 0.2496 0.0160 0.032 Uiso 0.266(4) 1 calc R U P A 2 H38F H 0.4519 0.1965 0.0593 0.032 Uiso 0.266(4) 1 calc R U P A 2 C385 C 0.4486(7) 0.3127(9) 0.0784(5) 0.0253(14) Uani 0.266(4) 1 d . U P A 2 H38G H 0.4584 0.3016 0.1137 0.030 Uiso 0.266(4) 1 calc R U P A 2 H38H H 0.4908 0.3272 0.0676 0.030 Uiso 0.266(4) 1 calc R U P A 2 C386 C 0.4007(7) 0.3798(9) 0.0696(5) 0.0219(13) Uani 0.266(4) 1 d . U P A 2 H38I H 0.4210 0.4268 0.0864 0.026 Uiso 0.266(4) 1 calc R U P A 2 H38J H 0.3908 0.3912 0.0344 0.026 Uiso 0.266(4) 1 calc R U P A 2 C91 C 0.30553(12) 0.53366(14) 0.11387(9) 0.0362(10) Uani 0.751(4) 1 d . U P A 1 H91 H 0.2712 0.5752 0.1058 0.043 Uiso 0.751(4) 1 calc R U P A 1 C92 C 0.36298(12) 0.56300(14) 0.09298(9) 0.0290(10) Uani 0.751(4) 1 d R U P A 1 H92A H 0.3499 0.5701 0.0575 0.035 Uiso 0.751(4) 1 calc R U P A 1 H92B H 0.3994 0.5244 0.0984 0.035 Uiso 0.751(4) 1 calc R U P A 1 C93 C 0.38781(12) 0.64148(14) 0.11654(9) 0.0344(11) Uani 0.751(4) 1 d R U P A 1 H93A H 0.4297 0.6564 0.1055 0.041 Uiso 0.751(4) 1 calc R U P A 1 H93B H 0.3545 0.6824 0.1060 0.041 Uiso 0.751(4) 1 calc R U P A 1 C94 C 0.39962(12) 0.63573(14) 0.17206(9) 0.0345(10) Uani 0.751(4) 1 d R U P A 1 H94A H 0.4359 0.5981 0.1824 0.041 Uiso 0.751(4) 1 calc R U P A 1 H94B H 0.4143 0.6871 0.1859 0.041 Uiso 0.751(4) 1 calc R U P A 1 C95 C 0.34219(12) 0.61193(14) 0.19139(9) 0.0324(10) Uani 0.751(4) 1 d R U P A 1 H95A H 0.3069 0.6517 0.1840 0.039 Uiso 0.751(4) 1 calc R U P A 1 H95B H 0.3534 0.6066 0.2271 0.039 Uiso 0.751(4) 1 calc R U P A 1 C96 C 0.31606(12) 0.52973(14) 0.16760(9) 0.0303(9) Uani 0.751(4) 1 d R U P A 1 H96A H 0.3490 0.4887 0.1789 0.036 Uiso 0.751(4) 1 calc R U P A 1 H96B H 0.2738 0.5157 0.1785 0.036 Uiso 0.751(4) 1 calc R U P A 1 C391 C 0.3038(4) 0.5336(4) 0.1138(3) 0.0332(13) Uani 0.249(4) 1 d . U P A 2 H391 H 0.3326 0.5503 0.0900 0.040 Uiso 0.249(4) 1 calc R U P A 2 C392 C 0.2856(4) 0.5904(4) 0.1273(3) 0.0309(13) Uani 0.249(4) 1 d R U P A 2 H39A H 0.2526 0.5757 0.1480 0.037 Uiso 0.249(4) 1 calc R U P A 2 H39B H 0.2603 0.6159 0.0983 0.037 Uiso 0.249(4) 1 calc R U P A 2 C393 C 0.3287(4) 0.6573(4) 0.1560(3) 0.0324(14) Uani 0.249(4) 1 d R U P A 2 H39C H 0.2986 0.6979 0.1651 0.039 Uiso 0.249(4) 1 calc R U P A 2 H39D H 0.3567 0.6814 0.1344 0.039 Uiso 0.249(4) 1 calc R U P A 2 C394 C 0.3784(4) 0.6251(4) 0.2072(3) 0.0349(15) Uani 0.249(4) 1 d R U P A 2 H39E H 0.4136 0.6635 0.2186 0.042 Uiso 0.249(4) 1 calc R U P A 2 H39F H 0.3522 0.6160 0.2335 0.042 Uiso 0.249(4) 1 calc R U P A 2 C395 C 0.4061(4) 0.5553(4) 0.1939(3) 0.0318(14) Uani 0.249(4) 1 d R U P A 2 H39G H 0.4297 0.5317 0.2243 0.038 Uiso 0.249(4) 1 calc R U P A 2 H39H H 0.4405 0.5697 0.1744 0.038 Uiso 0.249(4) 1 calc R U P A 2 C396 C 0.3658(4) 0.4917(4) 0.1667(3) 0.0311(14) Uani 0.249(4) 1 d R U P A 2 H39I H 0.3414 0.4632 0.1891 0.037 Uiso 0.249(4) 1 calc R U P A 2 H39J H 0.3957 0.4545 0.1540 0.037 Uiso 0.249(4) 1 calc R U P A 2 C101 C 0.06272(17) 0.5269(2) 0.17050(12) 0.0154(7) Uani 1 1 d . . . . . H10A H 0.0339 0.5330 0.1960 0.019 Uiso 1 1 calc R U . . . C102 C 0.10953(18) 0.5970(2) 0.17450(13) 0.0194(8) Uani 1 1 d . . . . . H10B H 0.1370 0.5977 0.2072 0.023 Uiso 1 1 calc R U . . . H10C H 0.1397 0.5917 0.1503 0.023 Uiso 1 1 calc R U . . . C103 C 0.0715(2) 0.6738(2) 0.16597(13) 0.0245(8) Uani 1 1 d . . . . . H10D H 0.0457 0.6823 0.1926 0.029 Uiso 1 1 calc R U . . . H10E H 0.1035 0.7171 0.1665 0.029 Uiso 1 1 calc R U . . . C104 C 0.01704(17) 0.5275(2) 0.12091(13) 0.0192(8) Uani 1 1 d . . . . . H10F H 0.0439 0.5211 0.0947 0.023 Uiso 1 1 calc R U . . . H10G H -0.0145 0.4835 0.1190 0.023 Uiso 1 1 calc R U . . . C105 C -0.02141(19) 0.6040(2) 0.11382(14) 0.0257(9) Uani 1 1 d . . . . . H10H H -0.0500 0.6039 0.0815 0.031 Uiso 1 1 calc R U . . . H10I H -0.0505 0.6084 0.1387 0.031 Uiso 1 1 calc R U . . . C106 C 0.0245(2) 0.6736(2) 0.11748(14) 0.0287(9) Uani 1 1 d . . . . . H10J H -0.0021 0.7220 0.1143 0.034 Uiso 1 1 calc R U . . . H10K H 0.0506 0.6722 0.0906 0.034 Uiso 1 1 calc R U . . . C111 C 0.21299(17) 0.4704(2) 0.26073(12) 0.0201(8) Uani 1 1 d . . . . . H11A H 0.2427 0.4427 0.2418 0.024 Uiso 1 1 calc R U . . . H11B H 0.2124 0.5260 0.2516 0.024 Uiso 1 1 calc R U . . . C112 C 0.14241(17) 0.4367(2) 0.24851(12) 0.0168(7) Uani 1 1 d . . . . . H11C H 0.1463 0.3811 0.2592 0.020 Uiso 1 1 calc R U . . . C113 C 0.12301(18) 0.4652(2) 0.33376(13) 0.0231(8) Uani 1 1 d . . . . . H11D H 0.0933 0.4919 0.3531 0.028 Uiso 1 1 calc R U . . . H11E H 0.1240 0.4093 0.3422 0.028 Uiso 1 1 calc R U . . . C114 C 0.19276(18) 0.4989(3) 0.34621(13) 0.0256(9) Uani 1 1 d . . . . . H11F H 0.2101 0.4897 0.3810 0.031 Uiso 1 1 calc R U . . . H11G H 0.1911 0.5558 0.3407 0.031 Uiso 1 1 calc R U . . . C115 C 0.09607(17) 0.4751(2) 0.27979(12) 0.0183(8) Uani 1 1 d . . . . . H11H H 0.0917 0.5312 0.2719 0.022 Uiso 1 1 calc R U . . . H11I H 0.0514 0.4514 0.2723 0.022 Uiso 1 1 calc R U . . . C116 C 0.23947(18) 0.4618(3) 0.31522(13) 0.0247(9) Uani 1 1 d . . . . . H11J H 0.2448 0.4059 0.3234 0.030 Uiso 1 1 calc R U . . . H11K H 0.2837 0.4866 0.3228 0.030 Uiso 1 1 calc R U . . . C121 C 0.02645(18) 0.3268(2) 0.12552(12) 0.0195(8) Uani 1 1 d . . . . . H12A H 0.0171 0.3695 0.1016 0.023 Uiso 1 1 calc R U . . . H12B H 0.0670 0.2996 0.1194 0.023 Uiso 1 1 calc R U . . . C122 C 0.03894(17) 0.3616(2) 0.17752(12) 0.0178(7) Uani 1 1 d . . . . . H12C H -0.0021 0.3902 0.1824 0.021 Uiso 1 1 calc R U . . . C123 C 0.04968(19) 0.2950(2) 0.21468(13) 0.0217(8) Uani 1 1 d . . . . . H12D H 0.0910 0.2668 0.2113 0.026 Uiso 1 1 calc R U . . . H12E H 0.0551 0.3169 0.2479 0.026 Uiso 1 1 calc R U . . . C124 C -0.0215(2) 0.2047(2) 0.15591(15) 0.0315(10) Uani 1 1 d . . . . . H12F H 0.0167 0.1725 0.1506 0.038 Uiso 1 1 calc R U . . . H12G H -0.0613 0.1710 0.1519 0.038 Uiso 1 1 calc R U . . . C125 C -0.03195(19) 0.2696(2) 0.11855(14) 0.0264(9) Uani 1 1 d . . . . . H12H H -0.0733 0.2979 0.1214 0.032 Uiso 1 1 calc R U . . . H12I H -0.0370 0.2469 0.0856 0.032 Uiso 1 1 calc R U . . . C126 C -0.0088(2) 0.2377(3) 0.20756(15) 0.0310(10) Uani 1 1 d . . . . . H12J H 0.0009 0.1945 0.2311 0.037 Uiso 1 1 calc R U . . . H12K H -0.0492 0.2646 0.2142 0.037 Uiso 1 1 calc R U . . . B1 B 0.2985(2) 0.7135(3) 0.43113(16) 0.0209(9) Uani 1 1 d . . . . . Cl1 Cl 0.14730(5) 0.95110(6) 0.35736(4) 0.0324(2) Uani 1 1 d . . . . . Cl2 Cl 0.23151(6) 0.74423(8) 0.23624(4) 0.0451(3) Uani 1 1 d . . . . . Cl3 Cl 0.48323(5) 0.59047(7) 0.33981(5) 0.0429(3) Uani 1 1 d . . . . . Cl4 Cl 0.34835(6) 0.40609(6) 0.44591(4) 0.0381(3) Uani 1 1 d . . . . . Cl7 Cl 0.19748(6) 0.75462(6) 0.59601(3) 0.0371(3) Uani 1 1 d . . . . . Cl8 Cl 0.06561(4) 0.58397(6) 0.44930(3) 0.0266(2) Uani 1 1 d . . . . . C201 C 0.25779(17) 0.7560(2) 0.38206(13) 0.0181(8) Uani 1 1 d . . . . . C202 C 0.21957(17) 0.8226(2) 0.38773(13) 0.0195(8) Uani 1 1 d . . . . . H20A H 0.2144 0.8389 0.4194 0.023 Uiso 1 1 calc R U . . . C203 C 0.18959(18) 0.8643(2) 0.34803(14) 0.0213(8) Uani 1 1 d . . . . . C204 C 0.19208(18) 0.8417(2) 0.30109(14) 0.0247(9) Uani 1 1 d . . . . . H20B H 0.1710 0.8709 0.2740 0.030 Uiso 1 1 calc R U . . . C205 C 0.22673(19) 0.7744(3) 0.29543(14) 0.0263(9) Uani 1 1 d . . . . . C206 C 0.25938(18) 0.7326(2) 0.33435(14) 0.0220(8) Uani 1 1 d . . . . . H20C H 0.2833 0.6872 0.3286 0.026 Uiso 1 1 calc R U . . . C211 C 0.33743(18) 0.6353(2) 0.41769(13) 0.0216(8) Uani 1 1 d . . . . . C212 C 0.38747(19) 0.6425(2) 0.38862(15) 0.0288(9) Uani 1 1 d . . . . . H21B H 0.3966 0.6921 0.3762 0.035 Uiso 1 1 calc R U . . . C213 C 0.42327(19) 0.5788(3) 0.37794(15) 0.0276(9) Uani 1 1 d . . . . . C214 C 0.41386(18) 0.5054(2) 0.39542(13) 0.0235(8) Uani 1 1 d . . . . . H21C H 0.4396 0.4622 0.3883 0.028 Uiso 1 1 calc R U . . . C215 C 0.36457(19) 0.4980(2) 0.42406(13) 0.0226(8) Uani 1 1 d . . . . . C216 C 0.32702(17) 0.5611(2) 0.43492(13) 0.0184(8) Uani 1 1 d . . . . . H21D H 0.2936 0.5534 0.4545 0.022 Uiso 1 1 calc R U . . . C221 C 0.24201(17) 0.6948(2) 0.46561(13) 0.0170(7) Uani 1 1 d . . . . . C222 C 0.24469(18) 0.7253(2) 0.51249(13) 0.0200(8) Uani 1 1 d . . . . . H22C H 0.2827 0.7537 0.5270 0.024 Uiso 1 1 calc R U . . . C223 C 0.1923(2) 0.7144(2) 0.53788(13) 0.0233(8) Uani 1 1 d . . . . . C224 C 0.13605(19) 0.6735(2) 0.51870(13) 0.0222(8) Uani 1 1 d . . . . . H22D H 0.0999 0.6678 0.5359 0.027 Uiso 1 1 calc R U . . . C225 C 0.13474(17) 0.6408(2) 0.47316(13) 0.0182(8) Uani 1 1 d . . . . . C226 C 0.18524(17) 0.6512(2) 0.44676(12) 0.0173(7) Uani 1 1 d . . . . . H22E H 0.1818 0.6286 0.4154 0.021 Uiso 1 1 calc R U . . . Cl5 Cl 0.52338(7) 0.74513(10) 0.55579(8) 0.0366(6) Uani 0.721(5) 1 d . U P B 1 Cl6 Cl 0.4045(3) 0.9966(5) 0.4654(3) 0.0280(8) Uani 0.721(5) 1 d . . P B 1 C231 C 0.3564(5) 0.7714(6) 0.4570(2) 0.0200(11) Uani 0.721(5) 1 d . U P B 1 C232 C 0.4095(3) 0.7391(4) 0.4901(2) 0.0215(10) Uani 0.721(5) 1 d . U P B 1 H232 H 0.4111 0.6846 0.4957 0.026 Uiso 0.721(5) 1 calc R U P B 1 C233 C 0.4588(3) 0.7863(4) 0.5144(2) 0.0247(10) Uani 0.721(5) 1 d . U P B 1 C234 C 0.4593(3) 0.8660(4) 0.5083(2) 0.0265(10) Uani 0.721(5) 1 d . U P B 1 H234 H 0.4940 0.8975 0.5248 0.032 Uiso 0.721(5) 1 calc R U P B 1 C235 C 0.4042(5) 0.8992(6) 0.4755(3) 0.0232(11) Uani 0.721(5) 1 d . U P B 1 C236 C 0.3565(8) 0.8517(10) 0.4503(4) 0.0205(11) Uani 0.721(5) 1 d . U P B 1 H236 H 0.3224 0.8744 0.4273 0.025 Uiso 0.721(5) 1 calc R U P B 1 C331 C 0.3538(14) 0.7739(18) 0.4668(8) 0.0207(14) Uani 0.279(5) 1 d . U P B 2 C332 C 0.3984(7) 0.7486(10) 0.5078(6) 0.0223(14) Uani 0.279(5) 1 d . U P B 2 H332 H 0.3970 0.6960 0.5178 0.027 Uiso 0.279(5) 1 calc R U P B 2 C333 C 0.4438(7) 0.7979(10) 0.5335(6) 0.0251(14) Uani 0.279(5) 1 d . U P B 2 C334 C 0.4467(8) 0.8765(10) 0.5237(6) 0.0249(14) Uani 0.279(5) 1 d . U P B 2 H334 H 0.4733 0.9119 0.5446 0.030 Uiso 0.279(5) 1 calc R U P B 2 C335 C 0.4117(13) 0.8966(17) 0.4857(8) 0.0234(14) Uani 0.279(5) 1 d . U P B 2 C336 C 0.360(2) 0.853(3) 0.4570(11) 0.0212(14) Uani 0.279(5) 1 d . U P B 2 H336 H 0.333(8) 0.881(9) 0.435(5) 0.025 Uiso 0.279(5) 1 d . U P B 2 Cl35 Cl 0.4996(3) 0.7615(3) 0.5831(2) 0.058(2) Uani 0.279(5) 1 d . U P B 2 Cl36 Cl 0.4002(11) 1.0045(14) 0.4709(8) 0.049(6) Uani 0.279(5) 1 d . . P B 2 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 0.01266(7) 0.01297(7) 0.01243(6) -0.00146(5) 0.00089(5) -0.00152(5) Tl1 0.02074(7) 0.01410(8) 0.02552(7) -0.00011(6) 0.00222(5) 0.00196(5) P1 0.0142(4) 0.0138(5) 0.0137(4) -0.0012(4) 0.0008(3) -0.0019(3) Pt2 0.01510(7) 0.01417(8) 0.01651(7) -0.00190(5) 0.00490(5) 0.00128(5) P2 0.0100(4) 0.0182(5) 0.0125(4) -0.0016(4) 0.0023(3) -0.0017(3) P3 0.0262(5) 0.0170(5) 0.0242(5) -0.0051(4) 0.0116(4) -0.0098(4) P4 0.0120(4) 0.0162(5) 0.0141(4) -0.0022(4) 0.0018(3) 0.0007(3) C14 0.0145(17) 0.022(2) 0.0148(16) 0.0030(15) -0.0019(13) -0.0037(15) C15 0.0216(19) 0.020(2) 0.0212(18) 0.0012(16) 0.0012(14) 0.0006(16) C16 0.028(2) 0.034(3) 0.0174(18) -0.0038(17) 0.0015(15) -0.0001(18) C17 0.021(2) 0.049(3) 0.0220(19) 0.0171(19) -0.0025(15) -0.0046(19) C18 0.028(2) 0.055(3) 0.0178(19) 0.0056(19) 0.0022(16) -0.003(2) C19 0.025(2) 0.029(2) 0.037(2) 0.0133(19) -0.0020(17) -0.0006(18) C21 0.0175(18) 0.0155(19) 0.0173(17) -0.0010(14) 0.0016(13) -0.0022(14) C22 0.0186(19) 0.019(2) 0.036(2) 0.0021(17) 0.0097(16) -0.0049(15) C23 0.0210(19) 0.024(2) 0.0202(18) -0.0002(16) 0.0064(14) -0.0012(16) C24 0.0189(19) 0.022(2) 0.0223(18) -0.0052(16) 0.0053(14) -0.0049(16) C25 0.0192(19) 0.026(2) 0.029(2) -0.0098(17) 0.0043(15) -0.0061(16) C26 0.0201(19) 0.023(2) 0.0175(17) -0.0010(15) 0.0030(14) -0.0048(15) C31 0.0182(19) 0.028(2) 0.0261(19) 0.0020(17) 0.0054(15) 0.0016(16) C32 0.021(2) 0.020(2) 0.043(2) -0.0021(18) -0.0024(17) 0.0053(17) C33 0.0194(19) 0.020(2) 0.029(2) 0.0009(16) 0.0047(15) 0.0031(15) C34 0.0157(18) 0.019(2) 0.0206(17) -0.0047(15) 0.0023(14) 0.0017(15) C35 0.019(2) 0.035(3) 0.038(2) -0.008(2) 0.0028(17) 0.0047(18) C36 0.021(2) 0.044(3) 0.033(2) -0.002(2) 0.0075(17) 0.0043(19) C41 0.0176(19) 0.018(2) 0.0267(19) 0.0064(16) 0.0041(14) 0.0015(15) C42 0.0141(17) 0.022(2) 0.0165(17) 0.0007(15) 0.0033(13) 0.0032(15) C43 0.021(2) 0.032(2) 0.0223(19) 0.0000(17) -0.0004(15) 0.0085(17) C44 0.028(2) 0.043(3) 0.028(2) -0.0018(19) -0.0063(17) 0.016(2) C45 0.021(2) 0.020(2) 0.032(2) 0.0044(17) 0.0066(16) 0.0037(16) C46 0.037(3) 0.033(3) 0.032(2) 0.0097(19) 0.0050(18) 0.018(2) C51 0.0151(17) 0.024(2) 0.0161(16) -0.0026(15) 0.0036(13) -0.0078(15) C52 0.0129(18) 0.033(2) 0.0262(19) 0.0011(17) 0.0053(14) -0.0047(16) C53 0.0216(19) 0.025(2) 0.0224(18) -0.0028(16) 0.0060(15) -0.0080(16) C54 0.033(2) 0.028(2) 0.026(2) -0.0057(18) 0.0047(17) -0.0150(18) C55 0.0156(19) 0.043(3) 0.034(2) 0.003(2) 0.0056(16) -0.0125(18) C56 0.020(2) 0.034(3) 0.035(2) -0.0006(19) 0.0028(16) -0.0157(18) C61 0.0180(18) 0.018(2) 0.0177(17) -0.0012(15) 0.0089(14) -0.0012(14) C62 0.0150(18) 0.025(2) 0.0250(19) -0.0011(16) 0.0089(14) 0.0007(15) C63 0.026(2) 0.030(2) 0.0164(17) -0.0020(16) 0.0042(15) 0.0020(17) C64 0.025(2) 0.035(3) 0.039(2) 0.0066(19) 0.0222(18) 0.0070(18) C65 0.044(3) 0.036(3) 0.034(2) 0.006(2) 0.026(2) 0.011(2) C66 0.042(2) 0.036(3) 0.0180(18) 0.0025(18) 0.0145(17) 0.008(2) C71 0.057(3) 0.032(3) 0.021(2) -0.0061(18) 0.0114(19) -0.014(2) C72 0.049(3) 0.035(3) 0.023(2) -0.0025(19) 0.0050(19) -0.014(2) C73 0.078(4) 0.042(3) 0.028(2) 0.006(2) 0.000(2) -0.034(3) C74 0.052(3) 0.039(3) 0.024(2) 0.0022(19) 0.0115(19) -0.020(2) C75 0.061(3) 0.033(3) 0.031(2) 0.002(2) -0.007(2) -0.010(2) C76 0.065(4) 0.027(3) 0.045(3) -0.008(2) -0.006(2) -0.010(2) C81 0.0155(17) 0.0201(19) 0.0197(19) -0.0030(16) 0.0036(15) 0.0025(15) C82 0.0202(17) 0.022(2) 0.024(2) -0.0058(16) 0.0020(16) 0.0026(16) C83 0.0275(18) 0.0243(19) 0.0289(19) -0.0077(17) 0.0033(16) 0.0051(16) C84 0.0262(18) 0.0244(19) 0.0337(19) -0.0047(16) -0.0017(16) 0.0056(16) C85 0.0195(17) 0.0241(19) 0.0304(18) -0.0001(16) 0.0017(15) 0.0042(15) C86 0.0169(17) 0.0199(19) 0.0216(17) -0.0006(15) 0.0031(14) 0.0002(15) C381 0.018(2) 0.021(2) 0.022(2) -0.002(2) 0.004(2) 0.001(2) C382 0.021(2) 0.021(2) 0.024(2) -0.003(2) 0.003(2) 0.0010(19) C383 0.025(2) 0.023(2) 0.028(2) -0.005(2) 0.002(2) 0.004(2) C384 0.025(2) 0.024(2) 0.031(2) -0.003(2) 0.002(2) 0.004(2) C385 0.022(2) 0.024(2) 0.029(2) -0.002(2) 0.002(2) 0.003(2) C386 0.019(2) 0.021(2) 0.025(2) -0.001(2) 0.003(2) 0.0004(19) C91 0.0401(19) 0.0314(19) 0.0380(18) -0.0059(17) 0.0092(16) -0.0133(16) C92 0.025(2) 0.027(2) 0.0347(19) 0.0000(17) 0.0038(16) -0.0084(17) C93 0.029(2) 0.029(2) 0.044(2) 0.0010(19) -0.0003(18) -0.0075(18) C94 0.0304(19) 0.0287(19) 0.0425(18) -0.0063(17) 0.0002(16) -0.0060(16) C95 0.0304(18) 0.0294(18) 0.0376(18) -0.0092(16) 0.0062(15) 0.0010(16) C96 0.0278(18) 0.0304(18) 0.0339(17) -0.0072(16) 0.0089(15) -0.0087(15) C391 0.034(2) 0.030(2) 0.036(2) -0.005(2) 0.007(2) -0.008(2) C392 0.030(2) 0.029(2) 0.034(2) -0.006(2) 0.006(2) -0.006(2) C393 0.031(2) 0.029(2) 0.037(2) -0.005(2) 0.004(2) -0.004(2) C394 0.034(3) 0.032(2) 0.038(2) -0.006(2) 0.002(2) -0.003(2) C395 0.030(2) 0.029(2) 0.036(2) -0.005(2) 0.004(2) -0.004(2) C396 0.031(2) 0.029(2) 0.033(2) -0.005(2) 0.006(2) -0.006(2) C101 0.0157(17) 0.0142(19) 0.0168(16) -0.0014(14) 0.0039(13) 0.0012(14) C102 0.0188(19) 0.016(2) 0.0223(18) -0.0022(15) 0.0005(14) -0.0017(15) C103 0.030(2) 0.017(2) 0.0260(19) -0.0002(16) 0.0044(16) 0.0012(16) C104 0.0139(18) 0.021(2) 0.0216(18) -0.0015(15) 0.0004(14) 0.0011(15) C105 0.020(2) 0.027(2) 0.028(2) -0.0029(17) -0.0021(15) 0.0077(17) C106 0.035(2) 0.021(2) 0.029(2) 0.0015(17) 0.0013(17) 0.0096(18) C111 0.0144(18) 0.029(2) 0.0166(17) -0.0044(16) 0.0025(13) 0.0038(15) C112 0.0160(18) 0.019(2) 0.0147(16) -0.0020(14) 0.0021(13) 0.0019(14) C113 0.023(2) 0.029(2) 0.0184(18) -0.0051(16) 0.0060(15) 0.0004(16) C114 0.021(2) 0.040(3) 0.0160(17) -0.0068(17) 0.0026(14) -0.0023(17) C115 0.0127(17) 0.026(2) 0.0168(17) -0.0033(15) 0.0056(13) -0.0003(15) C116 0.0163(19) 0.038(3) 0.0180(18) -0.0057(17) -0.0012(14) 0.0008(17) C121 0.0212(19) 0.017(2) 0.0203(17) -0.0025(15) 0.0023(14) -0.0008(15) C122 0.0148(17) 0.019(2) 0.0199(17) -0.0031(15) 0.0043(13) -0.0027(14) C123 0.025(2) 0.020(2) 0.0209(18) -0.0021(16) 0.0061(15) -0.0014(16) C124 0.038(2) 0.024(2) 0.034(2) -0.0058(18) 0.0110(18) -0.0145(19) C125 0.024(2) 0.026(2) 0.029(2) -0.0100(17) 0.0033(16) -0.0061(17) C126 0.036(2) 0.028(2) 0.030(2) -0.0015(18) 0.0101(18) -0.0103(19) B1 0.017(2) 0.014(2) 0.031(2) 0.0023(18) 0.0032(17) 0.0011(17) Cl1 0.0331(6) 0.0254(6) 0.0385(5) 0.0022(4) 0.0052(4) 0.0126(4) Cl2 0.0389(6) 0.0670(9) 0.0274(5) -0.0199(5) -0.0006(4) 0.0072(6) Cl3 0.0302(6) 0.0451(7) 0.0604(7) 0.0104(6) 0.0280(5) 0.0113(5) Cl4 0.0459(7) 0.0175(6) 0.0542(7) 0.0061(5) 0.0181(5) 0.0051(5) Cl7 0.0652(8) 0.0284(6) 0.0180(4) -0.0027(4) 0.0072(4) 0.0172(5) Cl8 0.0141(4) 0.0313(6) 0.0332(5) 0.0100(4) 0.0006(4) -0.0027(4) C201 0.0126(17) 0.0132(19) 0.0292(19) -0.0006(15) 0.0051(14) -0.0048(14) C202 0.0183(18) 0.016(2) 0.0248(18) 0.0012(15) 0.0064(14) 0.0003(15) C203 0.0166(18) 0.017(2) 0.032(2) 0.0004(16) 0.0095(15) -0.0006(15) C204 0.0164(19) 0.029(2) 0.027(2) 0.0036(17) -0.0012(15) -0.0017(16) C205 0.020(2) 0.035(3) 0.0248(19) -0.0081(18) 0.0056(15) -0.0060(17) C206 0.0157(18) 0.017(2) 0.034(2) -0.0069(16) 0.0052(15) -0.0035(15) C211 0.0135(18) 0.023(2) 0.0279(19) 0.0015(16) 0.0021(14) 0.0025(15) C212 0.020(2) 0.024(2) 0.045(2) 0.0082(19) 0.0130(17) 0.0040(16) C213 0.0155(19) 0.035(3) 0.034(2) 0.0047(19) 0.0083(16) 0.0040(17) C214 0.0193(19) 0.025(2) 0.0254(19) -0.0035(17) 0.0005(15) 0.0059(16) C215 0.024(2) 0.017(2) 0.0254(19) 0.0015(16) -0.0006(15) 0.0003(16) C216 0.0150(18) 0.018(2) 0.0211(18) -0.0007(15) 0.0008(14) 0.0001(14) C221 0.0183(18) 0.0105(18) 0.0216(17) 0.0025(14) 0.0014(14) 0.0033(14) C222 0.0234(19) 0.0123(19) 0.0221(18) -0.0004(15) -0.0028(15) 0.0015(15) C223 0.038(2) 0.015(2) 0.0158(17) -0.0007(15) 0.0025(15) 0.0110(17) C224 0.024(2) 0.023(2) 0.0221(18) 0.0095(16) 0.0108(15) 0.0128(16) C225 0.0144(17) 0.017(2) 0.0220(18) 0.0061(15) 0.0004(14) 0.0026(14) C226 0.0178(18) 0.016(2) 0.0176(17) 0.0003(14) 0.0017(13) 0.0020(14) Cl5 0.0155(7) 0.0455(10) 0.0458(12) -0.0007(8) -0.0034(7) -0.0004(6) Cl6 0.0318(15) 0.0170(19) 0.0366(13) -0.0032(16) 0.0095(16) -0.0080(11) C231 0.0178(17) 0.0212(17) 0.022(2) -0.001(2) 0.0067(19) -0.0031(15) C232 0.0183(18) 0.0226(18) 0.025(2) -0.0009(17) 0.0073(16) -0.0013(15) C233 0.0187(18) 0.0279(18) 0.028(2) -0.0019(17) 0.0055(16) -0.0015(16) C234 0.0205(19) 0.0291(18) 0.030(2) -0.0038(18) 0.0052(16) -0.0075(17) C235 0.0207(19) 0.0236(18) 0.026(2) 0.0010(19) 0.0040(18) -0.0074(16) C236 0.0178(18) 0.0216(18) 0.023(2) 0.000(2) 0.0070(19) -0.0038(15) C331 0.018(2) 0.022(2) 0.023(3) 0.000(2) 0.006(2) -0.003(2) C332 0.020(2) 0.024(2) 0.024(2) 0.000(2) 0.005(2) -0.003(2) C333 0.022(2) 0.027(2) 0.026(2) -0.003(2) 0.004(2) -0.004(2) C334 0.022(2) 0.027(2) 0.026(2) -0.003(2) 0.005(2) -0.006(2) C335 0.021(2) 0.024(2) 0.026(3) -0.002(2) 0.006(2) -0.006(2) C336 0.019(2) 0.022(2) 0.024(3) 0.000(2) 0.006(2) -0.003(2) Cl35 0.056(3) 0.058(3) 0.046(3) 0.017(2) -0.028(3) -0.035(3) Cl36 0.061(7) 0.020(5) 0.074(10) -0.016(4) 0.037(5) -0.019(4) 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' B B 0.0013 0.0007 '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' Cl Cl 0.1484 0.1585 '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' Tl Tl -2.8358 9.6688 '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 P1 Pt1 P2 156.86(3) P1 Pt1 Tl1 99.98(3) P2 Pt1 Tl1 102.35(3) Pt1 Tl1 Pt2 172.997(8) C21 P1 C34 108.97(17) C21 P1 C14 104.31(16) C34 P1 C14 103.44(16) C21 P1 Pt1 108.59(11) C34 P1 Pt1 111.22(12) C14 P1 Pt1 119.74(12) P4 Pt2 P3 159.27(4) P4 Pt2 Tl1 96.05(3) P3 Pt2 Tl1 103.01(3) C51 P2 C42 105.31(17) C51 P2 C61 105.35(16) C42 P2 C61 103.75(16) C51 P2 Pt1 120.18(12) C42 P2 Pt1 106.52(11) C61 P2 Pt1 114.22(12) C81 P3 C91 106.8(2) C81 P3 C74 96.3(2) C391 P3 C74 105.9(3) C91 P3 C74 106.03(16) C391 P3 C381 107.7(5) C74 P3 C381 108.1(5) C81 P3 Pt2 124.5(2) C391 P3 Pt2 104.3(2) C91 P3 Pt2 105.04(9) C74 P3 Pt2 116.71(15) C381 P3 Pt2 113.4(5) C101 P4 C112 104.49(16) C101 P4 C122 101.93(16) C112 P4 C122 104.26(16) C101 P4 Pt2 113.23(11) C112 P4 Pt2 113.92(11) C122 P4 Pt2 117.48(12) C15 C14 C16 108.5(3) C15 C14 P1 111.8(2) C16 C14 P1 117.9(3) C15 C14 H14A 105.9 C16 C14 H14A 105.9 P1 C14 H14A 105.9 C19 C15 C14 111.9(3) C19 C15 H15A 109.2 C14 C15 H15A 109.2 C19 C15 H15B 109.2 C14 C15 H15B 109.2 H15A C15 H15B 107.9 C18 C16 C14 111.1(4) C18 C16 H16A 109.4 C14 C16 H16A 109.4 C18 C16 H16B 109.4 C14 C16 H16B 109.4 H16A C16 H16B 108.0 C18 C17 C19 110.7(3) C18 C17 H17A 109.5 C19 C17 H17A 109.5 C18 C17 H17B 109.5 C19 C17 H17B 109.5 H17A C17 H17B 108.1 C17 C18 C16 111.2(3) C17 C18 H18A 109.4 C16 C18 H18A 109.4 C17 C18 H18B 109.4 C16 C18 H18B 109.4 H18A C18 H18B 108.0 C17 C19 C15 110.7(3) C17 C19 H19A 109.5 C15 C19 H19A 109.5 C17 C19 H19B 109.5 C15 C19 H19B 109.5 H19A C19 H19B 108.1 C24 C21 C26 110.8(3) C24 C21 P1 114.9(2) C26 C21 P1 114.1(2) C24 C21 H21A 105.3 C26 C21 H21A 105.3 P1 C21 H21A 105.3 C23 C22 C25 110.7(3) C23 C22 H22A 109.5 C25 C22 H22A 109.5 C23 C22 H22B 109.5 C25 C22 H22B 109.5 H22A C22 H22B 108.1 C22 C23 C26 110.5(3) C22 C23 H23A 109.6 C26 C23 H23A 109.6 C22 C23 H23B 109.6 C26 C23 H23B 109.6 H23A C23 H23B 108.1 C21 C24 C25 112.0(3) C21 C24 H24A 109.2 C25 C24 H24A 109.2 C21 C24 H24B 109.2 C25 C24 H24B 109.2 H24A C24 H24B 107.9 C22 C25 C24 111.7(3) C22 C25 H25A 109.3 C24 C25 H25A 109.3 C22 C25 H25B 109.3 C24 C25 H25B 109.3 H25A C25 H25B 107.9 C23 C26 C21 110.5(3) C23 C26 H26A 109.6 C21 C26 H26A 109.6 C23 C26 H26B 109.6 C21 C26 H26B 109.6 H26A C26 H26B 108.1 C36 C31 C34 111.5(3) C36 C31 H31A 109.3 C34 C31 H31A 109.3 C36 C31 H31B 109.3 C34 C31 H31B 109.3 H31A C31 H31B 108.0 C35 C32 C33 111.3(3) C35 C32 H32A 109.4 C33 C32 H32A 109.4 C35 C32 H32B 109.4 C33 C32 H32B 109.4 H32A C32 H32B 108.0 C34 C33 C32 111.4(3) C34 C33 H33A 109.3 C32 C33 H33A 109.3 C34 C33 H33B 109.3 C32 C33 H33B 109.3 H33A C33 H33B 108.0 C33 C34 C31 109.1(3) C33 C34 P1 112.5(2) C31 C34 P1 108.9(3) C33 C34 H34A 108.8 C31 C34 H34A 108.8 P1 C34 H34A 108.8 C32 C35 C36 110.5(3) C32 C35 H35A 109.5 C36 C35 H35A 109.5 C32 C35 H35B 109.5 C36 C35 H35B 109.5 H35A C35 H35B 108.1 C35 C36 C31 110.8(3) C35 C36 H36A 109.5 C31 C36 H36A 109.5 C35 C36 H36B 109.5 C31 C36 H36B 109.5 H36A C36 H36B 108.1 C45 C41 C42 110.6(3) C45 C41 H41A 109.5 C42 C41 H41A 109.5 C45 C41 H41B 109.5 C42 C41 H41B 109.5 H41A C41 H41B 108.1 C41 C42 C43 109.4(3) C41 C42 P2 110.9(2) C43 C42 P2 118.1(3) C41 C42 H42A 105.9 C43 C42 H42A 105.9 P2 C42 H42A 105.9 C44 C43 C42 109.8(3) C44 C43 H43A 109.7 C42 C43 H43A 109.7 C44 C43 H43B 109.7 C42 C43 H43B 109.7 H43A C43 H43B 108.2 C46 C44 C43 112.3(3) C46 C44 H44A 109.1 C43 C44 H44A 109.1 C46 C44 H44B 109.1 C43 C44 H44B 109.1 H44A C44 H44B 107.9 C46 C45 C41 110.2(3) C46 C45 H45A 109.6 C41 C45 H45A 109.6 C46 C45 H45B 109.6 C41 C45 H45B 109.6 H45A C45 H45B 108.1 C44 C46 C45 111.6(3) C44 C46 H46A 109.3 C45 C46 H46A 109.3 C44 C46 H46B 109.3 C45 C46 H46B 109.3 H46A C46 H46B 108.0 C53 C51 C52 109.7(3) C53 C51 P2 112.1(2) C52 C51 P2 112.2(3) C53 C51 H51A 107.6 C52 C51 H51A 107.6 P2 C51 H51A 107.6 C51 C52 C55 110.2(3) C51 C52 H52A 109.6 C55 C52 H52A 109.6 C51 C52 H52B 109.6 C55 C52 H52B 109.6 H52A C52 H52B 108.1 C54 C53 C51 111.2(3) C54 C53 H53A 109.4 C51 C53 H53A 109.4 C54 C53 H53B 109.4 C51 C53 H53B 109.4 H53A C53 H53B 108.0 C56 C54 C53 110.8(3) C56 C54 H54A 109.5 C53 C54 H54A 109.5 C56 C54 H54B 109.5 C53 C54 H54B 109.5 H54A C54 H54B 108.1 C56 C55 C52 112.7(3) C56 C55 H55A 109.1 C52 C55 H55A 109.1 C56 C55 H55B 109.1 C52 C55 H55B 109.1 H55A C55 H55B 107.8 C55 C56 C54 111.1(3) C55 C56 H56A 109.4 C54 C56 H56A 109.4 C55 C56 H56B 109.4 C54 C56 H56B 109.4 H56A C56 H56B 108.0 C62 C61 C63 109.9(3) C62 C61 P2 113.3(2) C63 C61 P2 116.6(2) C62 C61 H61A 105.3 C63 C61 H61A 105.3 P2 C61 H61A 105.3 C64 C62 C61 110.5(3) C64 C62 H62A 109.6 C61 C62 H62A 109.6 C64 C62 H62B 109.6 C61 C62 H62B 109.6 H62A C62 H62B 108.1 C66 C63 C61 110.5(3) C66 C63 H63A 109.5 C61 C63 H63A 109.5 C66 C63 H63B 109.5 C61 C63 H63B 109.5 H63A C63 H63B 108.1 C62 C64 C65 112.0(3) C62 C64 H64A 109.2 C65 C64 H64A 109.2 C62 C64 H64B 109.2 C65 C64 H64B 109.2 H64A C64 H64B 107.9 C66 C65 C64 111.6(3) C66 C65 H65A 109.3 C64 C65 H65A 109.3 C66 C65 H65B 109.3 C64 C65 H65B 109.3 H65A C65 H65B 108.0 C65 C66 C63 111.7(3) C65 C66 H66A 109.3 C63 C66 H66A 109.3 C65 C66 H66B 109.3 C63 C66 H66B 109.3 H66A C66 H66B 107.9 C72 C71 C74 113.6(4) C72 C71 H71A 108.9 C74 C71 H71A 108.9 C72 C71 H71B 108.9 C74 C71 H71B 108.9 H71A C71 H71B 107.7 C71 C72 C75 111.1(4) C71 C72 H72A 109.4 C75 C72 H72A 109.4 C71 C72 H72B 109.4 C75 C72 H72B 109.4 H72A C72 H72B 108.0 C76 C73 C74 114.4(4) C76 C73 H73A 108.7 C74 C73 H73A 108.7 C76 C73 H73B 108.7 C74 C73 H73B 108.7 H73A C73 H73B 107.6 C71 C74 C73 108.6(4) C71 C74 P3 112.1(3) C73 C74 P3 117.0(3) C71 C74 H74A 106.1 C73 C74 H74A 106.1 P3 C74 H74A 106.1 C76 C75 C72 109.7(4) C76 C75 H75A 109.7 C72 C75 H75A 109.7 C76 C75 H75B 109.7 C72 C75 H75B 109.7 H75A C75 H75B 108.2 C73 C76 C75 111.2(4) C73 C76 H76A 109.4 C75 C76 H76A 109.4 C73 C76 H76B 109.4 C75 C76 H76B 109.4 H76A C76 H76B 108.0 C82 C81 C86 110.4(5) C82 C81 P3 112.6(4) C86 C81 P3 112.8(4) C82 C81 H81 106.9 C86 C81 H81 106.9 P3 C81 H81 106.9 C83 C82 C81 113.4(5) C83 C82 H82A 108.9 C81 C82 H82A 108.9 C83 C82 H82B 108.9 C81 C82 H82B 108.9 H82A C82 H82B 107.7 C82 C83 C84 111.8(5) C82 C83 H83A 109.3 C84 C83 H83A 109.3 C82 C83 H83B 109.3 C84 C83 H83B 109.3 H83A C83 H83B 107.9 C85 C84 C83 111.7(5) C85 C84 H84A 109.3 C83 C84 H84A 109.3 C85 C84 H84B 109.3 C83 C84 H84B 109.3 H84A C84 H84B 107.9 C84 C85 C86 111.2(4) C84 C85 H85A 109.4 C86 C85 H85A 109.4 C84 C85 H85B 109.4 C86 C85 H85B 109.4 H85A C85 H85B 108.0 C85 C86 C81 112.5(4) C85 C86 H86A 109.1 C81 C86 H86A 109.1 C85 C86 H86B 109.1 C81 C86 H86B 109.1 H86A C86 H86B 107.8 C386 C381 C382 107.7(13) C386 C381 P3 119.4(11) C382 C381 P3 108.8(11) C386 C381 H381 106.8 C382 C381 H381 106.8 P3 C381 H381 106.8 C383 C382 C381 110.0(13) C383 C382 H38A 109.7 C381 C382 H38A 109.7 C383 C382 H38B 109.7 C381 C382 H38B 109.7 H38A C382 H38B 108.2 C384 C383 C382 114.2(14) C384 C383 H38C 108.7 C382 C383 H38C 108.7 C384 C383 H38D 108.7 C382 C383 H38D 108.7 H38C C383 H38D 107.6 C383 C384 C385 110.9(13) C383 C384 H38E 109.5 C385 C384 H38E 109.5 C383 C384 H38F 109.5 C385 C384 H38F 109.5 H38E C384 H38F 108.0 C386 C385 C384 111.3(12) C386 C385 H38G 109.4 C384 C385 H38G 109.4 C386 C385 H38H 109.4 C384 C385 H38H 109.4 H38G C385 H38H 108.0 C381 C386 C385 110.1(13) C381 C386 H38I 109.6 C385 C386 H38I 109.6 C381 C386 H38J 109.6 C385 C386 H38J 109.6 H38I C386 H38J 108.2 C96 C91 C92 114.9 C96 C91 P3 110.92(8) C92 C91 P3 117.45(8) C96 C91 H91 103.9 C92 C91 H91 103.9 P3 C91 H91 103.9 C91 C92 C93 110.8 C91 C92 H92A 109.5 C93 C92 H92A 109.5 C91 C92 H92B 109.5 C93 C92 H92B 109.5 H92A C92 H92B 108.1 C94 C93 C92 111.1 C94 C93 H93A 109.4 C92 C93 H93A 109.4 C94 C93 H93B 109.4 C92 C93 H93B 109.4 H93A C93 H93B 108.0 C95 C94 C93 113.4 C95 C94 H94A 108.9 C93 C94 H94A 108.9 C95 C94 H94B 108.9 C93 C94 H94B 108.9 H94A C94 H94B 107.7 C94 C95 C96 109.4 C94 C95 H95A 109.8 C96 C95 H95A 109.8 C94 C95 H95B 109.8 C96 C95 H95B 109.8 H95A C95 H95B 108.2 C91 C96 C95 111.1 C91 C96 H96A 109.4 C95 C96 H96A 109.4 C91 C96 H96B 109.4 C95 C96 H96B 109.4 H96A C96 H96B 108.0 C392 C391 P3 135.0(2) C392 C391 C396 106.2 P3 C391 C396 101.3(2) C392 C391 H391 103.6 P3 C391 H391 103.6 C396 C391 H391 103.6 C391 C392 C393 127.6 C391 C392 H39A 105.4 C393 C392 H39A 105.4 C391 C392 H39B 105.4 C393 C392 H39B 105.4 H39A C392 H39B 106.0 C392 C393 C394 113.2 C392 C393 H39C 108.9 C394 C393 H39C 108.9 C392 C393 H39D 108.9 C394 C393 H39D 108.9 H39C C393 H39D 107.8 C395 C394 C393 105.5 C395 C394 H39E 110.6 C393 C394 H39E 110.6 C395 C394 H39F 110.6 C393 C394 H39F 110.6 H39E C394 H39F 108.8 C394 C395 C396 123.2 C394 C395 H39G 106.5 C396 C395 H39G 106.5 C394 C395 H39H 106.5 C396 C395 H39H 106.5 H39G C395 H39H 106.5 C395 C396 C391 110.7 C395 C396 H39I 109.5 C391 C396 H39I 109.5 C395 C396 H39J 109.5 C391 C396 H39J 109.5 H39I C396 H39J 108.1 C102 C101 C104 109.8(3) C102 C101 P4 112.2(2) C104 C101 P4 112.4(2) C102 C101 H10A 107.4 C104 C101 H10A 107.4 P4 C101 H10A 107.4 C103 C102 C101 111.9(3) C103 C102 H10B 109.2 C101 C102 H10B 109.2 C103 C102 H10C 109.2 C101 C102 H10C 109.2 H10B C102 H10C 107.9 C106 C103 C102 111.5(3) C106 C103 H10D 109.3 C102 C103 H10D 109.3 C106 C103 H10E 109.3 C102 C103 H10E 109.3 H10D C103 H10E 108.0 C105 C104 C101 110.2(3) C105 C104 H10F 109.6 C101 C104 H10F 109.6 C105 C104 H10G 109.6 C101 C104 H10G 109.6 H10F C104 H10G 108.1 C106 C105 C104 111.9(3) C106 C105 H10H 109.2 C104 C105 H10H 109.2 C106 C105 H10I 109.2 C104 C105 H10I 109.2 H10H C105 H10I 107.9 C105 C106 C103 110.7(3) C105 C106 H10J 109.5 C103 C106 H10J 109.5 C105 C106 H10K 109.5 C103 C106 H10K 109.5 H10J C106 H10K 108.1 C116 C111 C112 110.4(3) C116 C111 H11A 109.6 C112 C111 H11A 109.6 C116 C111 H11B 109.6 C112 C111 H11B 109.6 H11A C111 H11B 108.1 C115 C112 C111 110.7(3) C115 C112 P4 114.1(2) C111 C112 P4 114.4(2) C115 C112 H11C 105.5 C111 C112 H11C 105.5 P4 C112 H11C 105.5 C114 C113 C115 110.8(3) C114 C113 H11D 109.5 C115 C113 H11D 109.5 C114 C113 H11E 109.5 C115 C113 H11E 109.5 H11D C113 H11E 108.1 C113 C114 C116 111.0(3) C113 C114 H11F 109.4 C116 C114 H11F 109.4 C113 C114 H11G 109.4 C116 C114 H11G 109.4 H11F C114 H11G 108.0 C113 C115 C112 110.9(3) C113 C115 H11H 109.5 C112 C115 H11H 109.5 C113 C115 H11I 109.5 C112 C115 H11I 109.5 H11H C115 H11I 108.0 C114 C116 C111 111.7(3) C114 C116 H11J 109.3 C111 C116 H11J 109.3 C114 C116 H11K 109.3 C111 C116 H11K 109.3 H11J C116 H11K 107.9 C125 C121 C122 111.8(3) C125 C121 H12A 109.3 C122 C121 H12A 109.3 C125 C121 H12B 109.3 C122 C121 H12B 109.3 H12A C121 H12B 107.9 C123 C122 C121 109.1(3) C123 C122 P4 114.9(2) C121 C122 P4 109.3(2) C123 C122 H12C 107.7 C121 C122 H12C 107.7 P4 C122 H12C 107.7 C126 C123 C122 111.7(3) C126 C123 H12D 109.3 C122 C123 H12D 109.3 C126 C123 H12E 109.3 C122 C123 H12E 109.3 H12D C123 H12E 107.9 C125 C124 C126 111.0(3) C125 C124 H12F 109.4 C126 C124 H12F 109.4 C125 C124 H12G 109.4 C126 C124 H12G 109.4 H12F C124 H12G 108.0 C124 C125 C121 111.5(3) C124 C125 H12H 109.3 C121 C125 H12H 109.3 C124 C125 H12I 109.3 C121 C125 H12I 109.3 H12H C125 H12I 108.0 C124 C126 C123 111.6(3) C124 C126 H12J 109.3 C123 C126 H12J 109.3 C124 C126 H12K 109.3 C123 C126 H12K 109.3 H12J C126 H12K 108.0 C231 B1 C211 105.1(4) C231 B1 C221 112.8(4) C211 B1 C221 112.7(3) C231 B1 C201 109.1(4) C211 B1 C201 111.8(3) C221 B1 C201 105.4(3) C211 B1 C331 109.3(10) C221 B1 C331 103.5(8) C201 B1 C331 113.9(10) C206 C201 C202 116.2(3) C206 C201 B1 125.2(3) C202 C201 B1 118.6(3) C203 C202 C201 121.0(3) C203 C202 H20A 119.5 C201 C202 H20A 119.5 C204 C203 C202 122.6(4) C204 C203 Cl1 118.4(3) C202 C203 Cl1 119.1(3) C203 C204 C205 116.5(4) C203 C204 H20B 121.7 C205 C204 H20B 121.7 C204 C205 C206 122.5(4) C204 C205 Cl2 117.8(3) C206 C205 Cl2 119.6(3) C205 C206 C201 121.1(4) C205 C206 H20C 119.4 C201 C206 H20C 119.4 C216 C211 C212 116.5(3) C216 C211 B1 124.5(3) C212 C211 B1 119.0(3) C213 C212 C211 121.0(4) C213 C212 H21B 119.5 C211 C212 H21B 119.5 C212 C213 C214 122.8(4) C212 C213 Cl3 119.2(3) C214 C213 Cl3 118.0(3) C213 C214 C215 116.3(4) C213 C214 H21C 121.8 C215 C214 H21C 121.8 C214 C215 C216 122.1(4) C214 C215 Cl4 118.7(3) C216 C215 Cl4 119.2(3) C215 C216 C211 121.2(3) C215 C216 H21D 119.4 C211 C216 H21D 119.4 C222 C221 C226 116.8(3) C222 C221 B1 123.2(3) C226 C221 B1 119.8(3) C223 C222 C221 120.7(3) C223 C222 H22C 119.7 C221 C222 H22C 119.7 C224 C223 C222 122.2(3) C224 C223 Cl7 118.7(3) C222 C223 Cl7 119.0(3) C223 C224 C225 116.9(3) C223 C224 H22D 121.6 C225 C224 H22D 121.6 C226 C225 C224 122.5(3) C226 C225 Cl8 119.7(3) C224 C225 Cl8 117.8(3) C225 C226 C221 120.8(3) C225 C226 H22E 119.6 C221 C226 H22E 119.6 C236 C231 C232 117.3(8) C236 C231 B1 124.4(8) C232 C231 B1 118.3(8) C233 C232 C231 120.5(7) C233 C232 H232 119.7 C231 C232 H232 119.7 C232 C233 C234 122.8(5) C232 C233 Cl5 119.7(5) C234 C233 Cl5 117.5(4) C233 C234 C235 116.7(6) C233 C234 H234 121.6 C235 C234 H234 121.6 C236 C235 C234 120.1(9) C236 C235 Cl6 121.5(8) C234 C235 Cl6 118.1(6) C235 C236 C231 122.5(10) C235 C236 H236 118.8 C231 C236 H236 118.8 C336 C331 C332 113(2) C336 C331 B1 122.8(19) C332 C331 B1 124(2) C333 C332 C331 121.8(18) C333 C332 H332 119.1 C331 C332 H332 119.1 C332 C333 C334 123.3(15) C332 C333 Cl35 119.2(12) C334 C333 Cl35 117.5(12) C335 C334 C333 114.1(19) C335 C334 H334 123.0 C333 C334 H334 123.0 C334 C335 C336 127(3) C334 C335 Cl36 120(2) C336 C335 Cl36 110(2) C331 C336 C335 119(3) C331 C336 H336 128(10) C335 C336 H336 114(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt1 P1 2.2822(10) Pt1 P2 2.2837(11) Pt1 Tl1 2.6631(9) Tl1 Pt2 2.6644(9) P1 C21 1.855(4) P1 C34 1.856(4) P1 C14 1.874(3) Pt2 P4 2.2743(10) Pt2 P3 2.2780(11) P2 C51 1.853(4) P2 C42 1.856(4) P2 C61 1.860(3) P3 C81 1.800(6) P3 C391 1.840(7) P3 C91 1.855(3) P3 C74 1.895(4) P3 C381 2.080(17) P4 C101 1.856(4) P4 C112 1.862(3) P4 C122 1.872(4) C14 C15 1.536(5) C14 C16 1.544(5) C14 H14A 1.0000 C15 C19 1.526(5) C15 H15A 0.9900 C15 H15B 0.9900 C16 C18 1.533(5) C16 H16A 0.9900 C16 H16B 0.9900 C17 C18 1.521(6) C17 C19 1.522(6) C17 H17A 0.9900 C17 H17B 0.9900 C18 H18A 0.9900 C18 H18B 0.9900 C19 H19A 0.9900 C19 H19B 0.9900 C21 C24 1.533(5) C21 C26 1.537(5) C21 H21A 1.0000 C22 C23 1.522(5) C22 C25 1.522(5) C22 H22A 0.9900 C22 H22B 0.9900 C23 C26 1.534(5) C23 H23A 0.9900 C23 H23B 0.9900 C24 C25 1.535(5) C24 H24A 0.9900 C24 H24B 0.9900 C25 H25A 0.9900 C25 H25B 0.9900 C26 H26A 0.9900 C26 H26B 0.9900 C31 C36 1.533(5) C31 C34 1.542(5) C31 H31A 0.9900 C31 H31B 0.9900 C32 C35 1.520(6) C32 C33 1.537(5) C32 H32A 0.9900 C32 H32B 0.9900 C33 C34 1.530(5) C33 H33A 0.9900 C33 H33B 0.9900 C34 H34A 1.0000 C35 C36 1.530(6) C35 H35A 0.9900 C35 H35B 0.9900 C36 H36A 0.9900 C36 H36B 0.9900 C41 C45 1.529(5) C41 C42 1.536(5) C41 H41A 0.9900 C41 H41B 0.9900 C42 C43 1.537(5) C42 H42A 1.0000 C43 C44 1.534(6) C43 H43A 0.9900 C43 H43B 0.9900 C44 C46 1.525(7) C44 H44A 0.9900 C44 H44B 0.9900 C45 C46 1.528(6) C45 H45A 0.9900 C45 H45B 0.9900 C46 H46A 0.9900 C46 H46B 0.9900 C51 C53 1.529(5) C51 C52 1.535(5) C51 H51A 1.0000 C52 C55 1.536(5) C52 H52A 0.9900 C52 H52B 0.9900 C53 C54 1.525(5) C53 H53A 0.9900 C53 H53B 0.9900 C54 C56 1.522(6) C54 H54A 0.9900 C54 H54B 0.9900 C55 C56 1.520(6) C55 H55A 0.9900 C55 H55B 0.9900 C56 H56A 0.9900 C56 H56B 0.9900 C61 C62 1.533(5) C61 C63 1.547(5) C61 H61A 1.0000 C62 C64 1.529(5) C62 H62A 0.9900 C62 H62B 0.9900 C63 C66 1.526(5) C63 H63A 0.9900 C63 H63B 0.9900 C64 C65 1.533(6) C64 H64A 0.9900 C64 H64B 0.9900 C65 C66 1.526(6) C65 H65A 0.9900 C65 H65B 0.9900 C66 H66A 0.9900 C66 H66B 0.9900 C71 C72 1.526(6) C71 C74 1.528(6) C71 H71A 0.9900 C71 H71B 0.9900 C72 C75 1.532(7) C72 H72A 0.9900 C72 H72B 0.9900 C73 C76 1.504(8) C73 C74 1.541(7) C73 H73A 0.9900 C73 H73B 0.9900 C74 H74A 1.0000 C75 C76 1.526(6) C75 H75A 0.9900 C75 H75B 0.9900 C76 H76A 0.9900 C76 H76B 0.9900 C81 C82 1.533(8) C81 C86 1.539(7) C81 H81 1.0000 C82 C83 1.522(8) C82 H82A 0.9900 C82 H82B 0.9900 C83 C84 1.525(8) C83 H83A 0.9900 C83 H83B 0.9900 C84 C85 1.510(8) C84 H84A 0.9900 C84 H84B 0.9900 C85 C86 1.528(7) C85 H85A 0.9900 C85 H85B 0.9900 C86 H86A 0.9900 C86 H86B 0.9900 C381 C386 1.52(2) C381 C382 1.57(2) C381 H381 1.0000 C382 C383 1.55(2) C382 H38A 0.9900 C382 H38B 0.9900 C383 C384 1.45(2) C383 H38C 0.9900 C383 H38D 0.9900 C384 C385 1.52(2) C384 H38E 0.9900 C384 H38F 0.9900 C385 C386 1.51(2) C385 H38G 0.9900 C385 H38H 0.9900 C386 H38I 0.9900 C386 H38J 0.9900 C91 C96 1.4819 C91 C92 1.4824 C91 H91 1.0000 C92 C93 1.5503 C92 H92A 0.9900 C92 H92B 0.9900 C93 C94 1.5325 C93 H93A 0.9900 C93 H93B 0.9900 C94 C95 1.4294 C94 H94A 0.9900 C94 H94B 0.9900 C95 C96 1.6152 C95 H95A 0.9900 C95 H95B 0.9900 C96 H96A 0.9900 C96 H96B 0.9900 C391 C392 1.1318 C391 C396 1.9214 C391 H391 1.0000 C392 C393 1.5839 C392 H39A 0.9900 C392 H39B 0.9900 C393 C394 1.7045 C393 H39C 0.9900 C393 H39D 0.9900 C394 C395 1.4031 C394 H39E 0.9900 C394 H39F 0.9900 C395 C396 1.4987 C395 H39G 0.9900 C395 H39H 0.9900 C396 H39I 0.9900 C396 H39J 0.9900 C101 C102 1.532(5) C101 C104 1.538(5) C101 H10A 1.0000 C102 C103 1.531(5) C102 H10B 0.9900 C102 H10C 0.9900 C103 C106 1.526(5) C103 H10D 0.9900 C103 H10E 0.9900 C104 C105 1.529(5) C104 H10F 0.9900 C104 H10G 0.9900 C105 C106 1.514(6) C105 H10H 0.9900 C105 H10I 0.9900 C106 H10J 0.9900 C106 H10K 0.9900 C111 C116 1.536(5) C111 C112 1.539(5) C111 H11A 0.9900 C111 H11B 0.9900 C112 C115 1.539(5) C112 H11C 1.0000 C113 C114 1.524(5) C113 C115 1.527(5) C113 H11D 0.9900 C113 H11E 0.9900 C114 C116 1.529(5) C114 H11F 0.9900 C114 H11G 0.9900 C115 H11H 0.9900 C115 H11I 0.9900 C116 H11J 0.9900 C116 H11K 0.9900 C121 C125 1.534(5) C121 C122 1.552(5) C121 H12A 0.9900 C121 H12B 0.9900 C122 C123 1.537(5) C122 H12C 1.0000 C123 C126 1.535(5) C123 H12D 0.9900 C123 H12E 0.9900 C124 C125 1.518(6) C124 C126 1.532(6) C124 H12F 0.9900 C124 H12G 0.9900 C125 H12H 0.9900 C125 H12I 0.9900 C126 H12J 0.9900 C126 H12K 0.9900 B1 C231 1.623(11) B1 C211 1.637(6) B1 C221 1.651(5) B1 C201 1.652(6) B1 C331 1.73(3) Cl1 C203 1.766(4) Cl2 C205 1.750(4) Cl3 C213 1.761(4) Cl4 C215 1.746(4) Cl7 C223 1.751(4) Cl8 C225 1.757(4) C201 C206 1.397(5) C201 C202 1.409(5) C202 C203 1.377(5) C202 H20A 0.9500 C203 C204 1.376(5) C204 C205 1.379(6) C204 H20B 0.9500 C205 C206 1.380(6) C206 H20C 0.9500 C211 C216 1.392(5) C211 C212 1.412(5) C212 C213 1.376(6) C212 H21B 0.9500 C213 C214 1.379(6) C214 C215 1.391(5) C214 H21C 0.9500 C215 C216 1.391(5) C216 H21D 0.9500 C221 C222 1.403(5) C221 C226 1.409(5) C222 C223 1.390(5) C222 H22C 0.9500 C223 C224 1.380(6) C224 C225 1.386(5) C224 H22D 0.9500 C225 C226 1.375(5) C226 H22E 0.9500 Cl5 C233 1.754(6) Cl6 C235 1.699(13) C231 C236 1.394(18) C231 C232 1.418(11) C232 C233 1.382(8) C232 H232 0.9500 C233 C234 1.383(9) C234 C235 1.446(10) C234 H234 0.9500 C235 C236 1.375(15) C236 H236 0.9500 C331 C336 1.39(5) C331 C332 1.41(3) C332 C333 1.37(2) C332 H332 0.9500 C333 C334 1.38(2) C333 Cl35 1.757(16) C334 C335 1.23(3) C334 H334 0.9500 C335 C336 1.44(4) C335 Cl36 1.91(4) C336 H336 0.89(15) 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 C21 P1 C14 C15 43.6(3) C34 P1 C14 C15 157.6(3) Pt1 P1 C14 C15 -78.0(3) C21 P1 C14 C16 -83.2(3) C34 P1 C14 C16 30.8(3) Pt1 P1 C14 C16 155.2(2) C16 C14 C15 C19 -57.3(4) P1 C14 C15 C19 171.0(3) C15 C14 C16 C18 56.7(4) P1 C14 C16 C18 -175.0(3) C19 C17 C18 C16 56.2(5) C14 C16 C18 C17 -57.2(5) C18 C17 C19 C15 -56.1(4) C14 C15 C19 C17 57.7(4) C34 P1 C21 C24 -38.5(3) C14 P1 C21 C24 71.4(3) Pt1 P1 C21 C24 -159.8(2) C34 P1 C21 C26 91.1(3) C14 P1 C21 C26 -159.0(3) Pt1 P1 C21 C26 -30.2(3) C25 C22 C23 C26 -58.4(4) C26 C21 C24 C25 53.3(4) P1 C21 C24 C25 -175.6(3) C23 C22 C25 C24 55.5(4) C21 C24 C25 C22 -53.2(4) C22 C23 C26 C21 58.8(4) C24 C21 C26 C23 -56.0(4) P1 C21 C26 C23 172.4(3) C35 C32 C33 C34 57.1(4) C32 C33 C34 C31 -56.4(4) C32 C33 C34 P1 -177.4(3) C36 C31 C34 C33 56.8(4) C36 C31 C34 P1 179.9(3) C21 P1 C34 C33 -62.6(3) C14 P1 C34 C33 -173.2(3) Pt1 P1 C34 C33 57.0(3) C21 P1 C34 C31 176.2(2) C14 P1 C34 C31 65.7(3) Pt1 P1 C34 C31 -64.1(3) C33 C32 C35 C36 -56.1(5) C32 C35 C36 C31 56.1(5) C34 C31 C36 C35 -57.2(4) C45 C41 C42 C43 -60.6(4) C45 C41 C42 P2 167.4(2) C51 P2 C42 C41 176.1(2) C61 P2 C42 C41 65.7(3) Pt1 P2 C42 C41 -55.2(2) C51 P2 C42 C43 48.8(3) C61 P2 C42 C43 -61.6(3) Pt1 P2 C42 C43 177.5(2) C41 C42 C43 C44 58.2(4) P2 C42 C43 C44 -173.7(3) C42 C43 C44 C46 -55.5(4) C42 C41 C45 C46 58.5(4) C43 C44 C46 C45 53.8(5) C41 C45 C46 C44 -54.6(4) C42 P2 C51 C53 -176.1(2) C61 P2 C51 C53 -66.8(3) Pt1 P2 C51 C53 63.8(3) C42 P2 C51 C52 59.9(3) C61 P2 C51 C52 169.2(3) Pt1 P2 C51 C52 -60.1(3) C53 C51 C52 C55 56.5(4) P2 C51 C52 C55 -178.2(3) C52 C51 C53 C54 -58.8(4) P2 C51 C53 C54 175.9(2) C51 C53 C54 C56 57.9(4) C51 C52 C55 C56 -55.1(4) C52 C55 C56 C54 54.0(4) C53 C54 C56 C55 -54.7(4) C51 P2 C61 C62 100.2(3) C42 P2 C61 C62 -149.3(3) Pt1 P2 C61 C62 -33.8(3) C51 P2 C61 C63 -28.8(3) C42 P2 C61 C63 81.6(3) Pt1 P2 C61 C63 -162.9(2) C63 C61 C62 C64 -57.9(4) P2 C61 C62 C64 169.7(3) C62 C61 C63 C66 58.2(4) P2 C61 C63 C66 -171.1(3) C61 C62 C64 C65 55.9(5) C62 C64 C65 C66 -53.4(5) C64 C65 C66 C63 53.6(5) C61 C63 C66 C65 -56.2(5) C74 C71 C72 C75 56.2(5) C72 C71 C74 C73 -51.9(5) C72 C71 C74 P3 78.9(4) C76 C73 C74 C71 52.2(5) C76 C73 C74 P3 -75.9(5) C81 P3 C74 C71 94.7(4) C391 P3 C74 C71 -154.8(4) C91 P3 C74 C71 -155.8(3) C381 P3 C74 C71 90.0(6) Pt2 P3 C74 C71 -39.2(4) C81 P3 C74 C73 -138.9(4) C391 P3 C74 C73 -28.3(5) C91 P3 C74 C73 -29.4(4) C381 P3 C74 C73 -143.6(6) Pt2 P3 C74 C73 87.2(4) C71 C72 C75 C76 -56.4(5) C74 C73 C76 C75 -55.9(5) C72 C75 C76 C73 56.3(5) C391 P3 C81 C82 -174.1(4) C91 P3 C81 C82 -174.0(3) C74 P3 C81 C82 -65.1(4) C381 P3 C81 C82 94(3) Pt2 P3 C81 C82 63.5(4) C391 P3 C81 C86 60.2(5) C91 P3 C81 C86 60.3(4) C74 P3 C81 C86 169.2(4) C381 P3 C81 C86 -32(3) Pt2 P3 C81 C86 -62.1(5) C86 C81 C82 C83 -51.4(6) P3 C81 C82 C83 -178.4(4) C81 C82 C83 C84 52.6(7) C82 C83 C84 C85 -54.2(7) C83 C84 C85 C86 55.6(6) C84 C85 C86 C81 -55.5(6) C82 C81 C86 C85 52.6(6) P3 C81 C86 C85 179.4(4) C386 C381 C382 C383 55.4(17) P3 C381 C382 C383 -173.8(12) C381 C382 C383 C384 -53.4(19) C382 C383 C384 C385 52.6(18) C383 C384 C385 C386 -56.3(17) C382 C381 C386 C385 -60.7(16) P3 C381 C386 C385 174.7(10) C384 C385 C386 C381 61.6(16) C81 P3 C91 C96 -94.2(2) C391 P3 C91 C96 80(15) C74 P3 C91 C96 163.89(16) C381 P3 C91 C96 -81.0(5) Pt2 P3 C91 C96 39.74(7) C81 P3 C91 C92 40.8(2) C391 P3 C91 C92 -145(16) C74 P3 C91 C92 -61.12(18) C381 P3 C91 C92 54.0(5) Pt2 P3 C91 C92 174.73(3) C96 C91 C92 C93 -52.0 P3 C91 C92 C93 174.79(10) C91 C92 C93 C94 51.4 C92 C93 C94 C95 -57.2 C93 C94 C95 C96 56.5 C92 C91 C96 C95 52.3 P3 C91 C96 C95 -171.48(9) C94 C95 C96 C91 -53.5 C81 P3 C391 C392 179.9(2) C91 P3 C391 C392 174(100) C74 P3 C391 C392 77.7(3) C381 P3 C391 C392 -166.9(5) Pt2 P3 C391 C392 -46.1(3) C81 P3 C391 C396 -53.0(2) C91 P3 C391 C396 -59(15) C74 P3 C391 C396 -155.23(17) C381 P3 C391 C396 -39.8(5) Pt2 P3 C391 C396 81.05(9) P3 C391 C392 C393 171.6(3) C396 C391 C392 C393 46.1 C391 C392 C393 C394 -54.4 C392 C393 C394 C395 43.2 C393 C394 C395 C396 -48.4 C394 C395 C396 C391 44.9 C112 P4 C101 C102 69.4(3) C122 P4 C101 C102 177.8(2) Pt2 P4 C101 C102 -55.1(3) C112 P4 C101 C104 -166.2(2) C122 P4 C101 C104 -57.9(3) Pt2 P4 C101 C104 69.3(3) C104 C101 C102 C103 55.8(4) P4 C101 C102 C103 -178.4(2) C101 C102 C103 C106 -54.9(4) C102 C101 C104 C105 -56.7(4) P4 C101 C104 C105 177.7(2) C101 C104 C105 C106 58.0(4) C104 C105 C106 C103 -56.4(4) C102 C103 C106 C105 54.3(4) C116 C111 C112 C115 55.7(4) C116 C111 C112 P4 -173.6(3) C101 P4 C112 C115 36.6(3) C122 P4 C112 C115 -70.0(3) Pt2 P4 C112 C115 160.7(2) C101 P4 C112 C111 -92.3(3) C122 P4 C112 C111 161.0(3) Pt2 P4 C112 C111 31.7(3) C115 C113 C114 C116 -56.5(4) C114 C113 C115 C112 57.2(4) C111 C112 C115 C113 -57.0(4) P4 C112 C115 C113 172.1(3) C113 C114 C116 C111 55.9(5) C112 C111 C116 C114 -55.4(4) C125 C121 C122 C123 55.9(4) C125 C121 C122 P4 -177.7(3) C101 P4 C122 C123 -141.0(3) C112 P4 C122 C123 -32.5(3) Pt2 P4 C122 C123 94.6(3) C101 P4 C122 C121 95.9(3) C112 P4 C122 C121 -155.6(2) Pt2 P4 C122 C121 -28.4(3) C121 C122 C123 C126 -55.8(4) P4 C122 C123 C126 -178.9(3) C126 C124 C125 C121 55.1(5) C122 C121 C125 C124 -56.4(4) C125 C124 C126 C123 -55.2(5) C122 C123 C126 C124 56.4(5) C231 B1 C201 C206 111.5(5) C211 B1 C201 C206 -4.3(5) C221 B1 C201 C206 -127.1(4) C331 B1 C201 C206 120.1(10) C231 B1 C201 C202 -66.6(5) C211 B1 C201 C202 177.6(3) C221 B1 C201 C202 54.8(4) C331 B1 C201 C202 -58.0(10) C206 C201 C202 C203 -4.2(5) B1 C201 C202 C203 174.1(3) C201 C202 C203 C204 3.5(6) C201 C202 C203 Cl1 -175.5(3) C202 C203 C204 C205 -0.3(6) Cl1 C203 C204 C205 178.7(3) C203 C204 C205 C206 -2.1(6) C203 C204 C205 Cl2 -179.5(3) C204 C205 C206 C201 1.3(6) Cl2 C205 C206 C201 178.6(3) C202 C201 C206 C205 1.9(5) B1 C201 C206 C205 -176.2(3) C231 B1 C211 C216 120.4(5) C221 B1 C211 C216 -2.8(5) C201 B1 C211 C216 -121.3(4) C331 B1 C211 C216 111.7(9) C231 B1 C211 C212 -56.3(5) C221 B1 C211 C212 -179.6(3) C201 B1 C211 C212 61.9(4) C331 B1 C211 C212 -65.0(9) C216 C211 C212 C213 0.5(6) B1 C211 C212 C213 177.5(4) C211 C212 C213 C214 -1.4(6) C211 C212 C213 Cl3 177.9(3) C212 C213 C214 C215 1.4(6) Cl3 C213 C214 C215 -177.9(3) C213 C214 C215 C216 -0.5(5) C213 C214 C215 Cl4 178.1(3) C214 C215 C216 C211 -0.4(6) Cl4 C215 C216 C211 -179.0(3) C212 C211 C216 C215 0.4(5) B1 C211 C216 C215 -176.4(3) C231 B1 C221 C222 -0.7(6) C211 B1 C221 C222 118.1(4) C201 B1 C221 C222 -119.7(4) C331 B1 C221 C222 0.1(11) C231 B1 C221 C226 174.3(5) C211 B1 C221 C226 -66.9(4) C201 B1 C221 C226 55.2(4) C331 B1 C221 C226 175.1(11) C226 C221 C222 C223 -2.0(5) B1 C221 C222 C223 173.1(3) C221 C222 C223 C224 0.3(6) C221 C222 C223 Cl7 -179.3(3) C222 C223 C224 C225 2.2(5) Cl7 C223 C224 C225 -178.3(3) C223 C224 C225 C226 -3.0(5) C223 C224 C225 Cl8 176.7(3) C224 C225 C226 C221 1.3(6) Cl8 C225 C226 C221 -178.3(3) C222 C221 C226 C225 1.2(5) B1 C221 C226 C225 -174.1(3) C211 B1 C231 C236 141.6(8) C221 B1 C231 C236 -95.2(9) C201 B1 C231 C236 21.6(9) C331 B1 C231 C236 -100(8) C211 B1 C231 C232 -40.9(6) C221 B1 C231 C232 82.3(7) C201 B1 C231 C232 -160.9(5) C331 B1 C231 C232 77(8) C236 C231 C232 C233 0.0(10) B1 C231 C232 C233 -177.7(5) C231 C232 C233 C234 0.4(9) C231 C232 C233 Cl5 179.2(5) C232 C233 C234 C235 1.3(10) Cl5 C233 C234 C235 -177.6(5) C233 C234 C235 C236 -3.4(12) C233 C234 C235 Cl6 -177.7(7) C234 C235 C236 C231 4.0(16) Cl6 C235 C236 C231 178.1(10) C232 C231 C236 C235 -2.3(15) B1 C231 C236 C235 175.3(9) C231 B1 C331 C336 66(8) C211 B1 C331 C336 130(2) C221 B1 C331 C336 -109(2) C201 B1 C331 C336 5(3) C231 B1 C331 C332 -112(9) C211 B1 C331 C332 -48(2) C221 B1 C331 C332 72(2) C201 B1 C331 C332 -173.6(16) C336 C331 C332 C333 -2(3) B1 C331 C332 C333 176.5(15) C331 C332 C333 C334 5(3) C331 C332 C333 Cl35 -178.1(15) C332 C333 C334 C335 -10(3) Cl35 C333 C334 C335 172.4(18) C333 C334 C335 C336 14(4) C333 C334 C335 Cl36 171.6(17) C332 C331 C336 C335 5(4) B1 C331 C336 C335 -174(2) C334 C335 C336 C331 -12(5) Cl36 C335 C336 C331 -171(3) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.000 0.000 41 2 ' ' 2 0.620 0.226 0.208 7 0 ' ' 3 0.620 0.274 0.708 7 0 ' ' 4 0.500 0.500 0.500 41 2 ' ' 5 0.380 0.726 0.292 7 0 ' ' 6 0.380 0.774 0.792 7 0 ' '