#------------------------------------------------------------------------------ #$Date: 2019-11-10 19:02:25 +0200 (Sun, 10 Nov 2019) $ #$Revision: 225976 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/58/4515897.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_4515897 loop_ _publ_author_name 'Berti, Beatrice' 'Ciabatti, Iacopo' 'Femoni, Cristina' 'Iapalucci, Maria Carmela' 'Zacchini, Stefano' _publ_section_title ; Cluster Core Isomerism Induced by Crystal Packing Effects in the [HCo15Pd9C3(CO)38]2- Molecular Nanocluster. ; _journal_issue 10 _journal_name_full 'ACS omega' _journal_page_first 13239 _journal_page_last 13250 _journal_paper_doi 10.1021/acsomega.8b02109 _journal_volume 3 _journal_year 2018 _chemical_formula_sum 'C58 H72 Co8 N2 O24 Pt4' _chemical_formula_weight 2432.97 _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 _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 62.210(2) _cell_angle_beta 78.778(2) _cell_angle_gamma 69.642(2) _cell_formula_units_Z 1 _cell_length_a 11.4009(16) _cell_length_b 13.940(2) _cell_length_c 14.213(2) _cell_measurement_reflns_used 5623 _cell_measurement_temperature 292(2) _cell_measurement_theta_max 26.394 _cell_measurement_theta_min 2.454 _cell_volume 1872.1(5) _computing_cell_refinement 'APEX2 (Bruker AXS, 2006)' _computing_data_collection 'APEX2 (Bruker AXS, 2006)' _computing_data_reduction 'SAINT (Bruker AXS, 2004)' _computing_molecular_graphics 'SCHAKAL99 (Keller, 1999)' _computing_publication_material 'XCIF (Bruker AXS, 2001)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 292(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_unetI/netI 0.0551 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 14351 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.998 _diffrn_reflns_theta_min 1.621 _exptl_absorpt_coefficient_mu 9.231 _exptl_absorpt_correction_T_max 0.430 _exptl_absorpt_correction_T_min 0.236 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ; Data were corrected for Lorentz polarization and absorption effects (empirical absorption corrections SADABS). R(int) = 0.1644 (selected reflections only, before parameter refinement) R(int) = 0.0331 (selected reflections only, after parameter refinement) ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.158 _exptl_crystal_description plate _exptl_crystal_F_000 1154 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.110 _refine_diff_density_max 2.216 _refine_diff_density_min -1.094 _refine_diff_density_rms 0.179 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 436 _refine_ls_number_reflns 7263 _refine_ls_number_restraints 184 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0740 _refine_ls_R_factor_gt 0.0508 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+3.0433P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1415 _refine_ls_wR_factor_ref 0.1576 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5306 _reflns_number_total 7263 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ao8b02109_si_001.cif _cod_data_source_block 14 _cod_database_code 4515897 _shelx_shelxl_version_number 2014/7 _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 0.236 _shelx_estimated_absorpt_t_max 0.430 _shelx_res_file ; p-1.res created by SHELXL-2014/7 TITL p-1 in P-1 CELL 0.71073 11.4009 13.9401 14.2131 62.210 78.778 69.642 ZERR 1.00 0.0016 0.0020 0.0020 0.002 0.002 0.002 LATT 1 SFAC C H N O Co Pt UNIT 58 72 2 24 8 4 OMIT -3 52 L.S. 10 ACTA BOND bond $h htab FMAP 2 PLAN 20 size 0.22 0.15 0.11 DFIX 1.53 0.01 C101 C102 C102 C103 C103 C104 DFIX 1.53 0.01 C105 C106 C106 C107 C107 C108 DFIX 1.53 0.01 C109 C110 C110 C111 C111 C112 DFIX 1.53 0.01 C113 C114 C114 C115 C115 C116 DFIX 1.47 0.01 N1 C101 N1 C105 N1 C109 N1 C113 rem SIMU 0.005 $C rem SIMU 0.005 $O rem simu .01 $co rem simu .01 $pt delu .005 o3 c3 o11 c11 n1 c101 co6 c11 dfix -1.8 h10c h10h h10d h10h sump 2 .003 1.0 2 1.0 3 1.0 4 isor .005 c11 o3 o4 o5 o6 o7 o9 o10 o11 o12 o13 TEMP 19 exyz pt1 co1 eadp pt1 co1 WGHT 0.090900 3.043300 FVAR 0.23516 0.79209 0.62519 0.58656 PT1 6 0.169808 0.969704 0.062596 21.00000 0.05033 0.06016 = 0.05031 -0.02486 -0.00255 -0.01648 CO1 5 0.169808 0.969704 0.062596 -21.00000 0.05033 0.06016 = 0.05031 -0.02486 -0.00255 -0.01648 exyz pt2 co2 eadp pt2 co2 PT2 6 0.057507 0.820203 0.078138 31.00000 0.05337 0.04715 = 0.05516 -0.02276 -0.00252 -0.00894 CO2 5 0.057507 0.820203 0.078138 -31.00000 0.05337 0.04715 = 0.05516 -0.02276 -0.00252 -0.00894 exyz pt3 co3 eadp pt3 co3 PT3 6 -0.070771 1.038206 0.135321 41.00000 0.05679 0.05865 = 0.04829 -0.02949 0.00299 -0.01207 CO3 5 -0.070771 1.038206 0.135321 -41.00000 0.05679 0.05865 = 0.04829 -0.02949 0.00299 -0.01207 CO4 5 -0.100867 0.829213 0.243868 11.00000 0.06660 0.06067 = 0.05140 -0.01533 0.01127 -0.02213 CO5 5 0.182192 1.177283 -0.086526 11.00000 0.05594 0.06158 = 0.07337 -0.02139 0.00473 -0.02872 CO6 5 0.286691 1.002479 -0.132833 11.00000 0.04440 0.07883 = 0.06948 -0.03103 0.01390 -0.01750 C1 1 -0.112740 0.931924 0.091484 11.00000 0.04463 0.05165 = 0.04118 -0.01511 0.00229 -0.01885 C2 1 0.042980 0.714500 0.260440 11.00000 0.08372 0.08713 = 0.10938 -0.05907 -0.01771 -0.00393 C3 1 -0.193930 0.757128 0.345426 11.00000 0.12291 0.12471 = 0.05059 -0.03525 0.01246 -0.07558 C4 1 -0.056138 0.899093 0.305595 11.00000 0.06806 0.08790 = 0.11363 -0.06272 0.01836 -0.02492 C5 1 0.207119 0.725196 0.068461 11.00000 0.08861 0.05832 = 0.08018 -0.02306 0.00624 -0.03419 C6 1 0.226236 0.878604 0.198013 11.00000 0.06982 0.09199 = 0.07133 -0.03631 -0.00393 -0.03667 C7 1 -0.037995 1.130805 0.169630 11.00000 0.08433 0.09447 = 0.07895 -0.04321 0.01815 -0.03394 C8 1 0.243817 1.115515 0.046117 11.00000 0.07948 0.06653 = 0.06311 -0.02236 0.00563 -0.02080 C9 1 0.379337 0.904730 -0.015030 11.00000 0.08331 0.09225 = 0.09282 -0.04390 -0.01504 -0.01861 C10 1 0.282518 0.895936 -0.172983 11.00000 0.10343 0.09422 = 0.08034 -0.04433 -0.00836 -0.02443 C11 1 0.400943 1.051200 -0.223840 11.00000 0.08821 0.10174 = 0.10068 -0.03240 0.02538 -0.03467 C12 1 0.287569 1.254005 -0.168230 11.00000 0.07174 0.10144 = 0.08802 -0.04250 0.00305 -0.04669 C13 1 0.051355 1.291909 -0.073972 11.00000 0.08945 0.07502 = 0.08284 -0.03130 0.00834 -0.01591 O2 4 0.110145 0.627149 0.311261 11.00000 0.11094 0.08878 = 0.09925 -0.03271 -0.01504 -0.00200 O3 4 -0.250568 0.709840 0.413588 11.00000 0.14857 0.17542 = 0.10675 -0.03313 0.02563 -0.10644 O4 4 -0.029505 0.901749 0.379779 11.00000 0.12644 0.10391 = 0.09147 -0.04520 0.00891 -0.04071 O5 4 0.300798 0.668822 0.061422 11.00000 0.09456 0.08663 = 0.11906 -0.04863 0.01182 -0.01585 O6 4 0.266077 0.823118 0.279511 11.00000 0.12644 0.13075 = 0.08859 -0.03625 -0.01791 -0.04352 O7 4 -0.014197 1.190117 0.192618 11.00000 0.12804 0.11094 = 0.12694 -0.06064 0.00767 -0.03958 O8 4 0.289536 1.115830 0.110546 11.00000 0.12598 0.10259 = 0.09303 -0.04865 0.00151 -0.04841 O9 4 0.462935 0.842085 0.035524 11.00000 0.07943 0.13208 = 0.10454 -0.04144 -0.01236 -0.00548 O10 4 0.331263 0.831590 -0.204871 11.00000 0.10896 0.13317 = 0.11537 -0.07534 0.00834 -0.01925 O11 4 0.482638 1.080513 -0.277560 11.00000 0.13012 0.17927 = 0.17318 -0.04297 0.07934 -0.06891 O12 4 0.353257 1.304906 -0.219527 11.00000 0.11387 0.13173 = 0.10694 -0.02930 0.00585 -0.07821 O13 4 0.011115 1.377065 -0.071074 11.00000 0.09649 0.08536 = 0.12742 -0.04917 -0.00245 -0.02796 simu .005 n1 > c116 N1 3 0.736287 0.697285 0.705312 11.00000 0.16873 0.10677 = 0.16066 -0.07633 0.02004 -0.03249 C101 1 0.694987 0.616815 0.687042 11.00000 0.16951 0.12761 = 0.16706 -0.07895 0.01295 -0.03855 AFIX 23 H10A 2 0.725364 0.542115 0.744806 11.00000 -1.20000 H10B 2 0.737857 0.613166 0.622242 11.00000 -1.20000 AFIX 0 C102 1 0.557566 0.637802 0.677762 11.00000 0.17167 0.14710 = 0.17921 -0.07245 0.01173 -0.04160 AFIX 23 H10C 2 0.517464 0.718686 0.654046 11.00000 -1.20000 H10D 2 0.524023 0.600478 0.749115 11.00000 -1.20000 AFIX 0 C103 1 0.514306 0.602904 0.607270 11.00000 0.17214 0.15662 = 0.19017 -0.06672 0.00925 -0.04413 AFIX 23 H10E 2 0.424343 0.634261 0.600007 11.00000 -1.20000 H10F 2 0.555070 0.628305 0.537097 11.00000 -1.20000 AFIX 0 C104 1 0.551694 0.476099 0.663747 11.00000 0.17976 0.17588 = 0.20699 -0.05131 0.01251 -0.04496 AFIX 33 H10G 2 0.527266 0.447030 0.623676 11.00000 -1.50000 H10H 2 0.640818 0.446977 0.670673 11.00000 -1.50000 H10I 2 0.511000 0.452892 0.733146 11.00000 -1.50000 AFIX 0 C105 1 0.678133 0.710921 0.802044 11.00000 0.18325 0.11881 = 0.16542 -0.07447 0.01077 -0.04063 AFIX 23 H10J 2 0.588802 0.746480 0.792598 11.00000 -1.20000 H10K 2 0.711145 0.762099 0.809923 11.00000 -1.20000 AFIX 0 C106 1 0.698069 0.602975 0.902652 11.00000 0.19314 0.12682 = 0.16458 -0.07245 0.00779 -0.04308 AFIX 23 H10L 2 0.787095 0.563622 0.905060 11.00000 -1.20000 H10M 2 0.656900 0.556424 0.895703 11.00000 -1.20000 AFIX 0 C107 1 0.657067 0.603956 1.009696 11.00000 0.19777 0.13380 = 0.16409 -0.07058 0.01171 -0.04122 AFIX 23 H10N 2 0.566459 0.628468 1.017286 11.00000 -1.20000 H10O 2 0.690021 0.654403 1.018859 11.00000 -1.20000 AFIX 0 C108 1 0.710128 0.482467 1.089726 11.00000 0.20920 0.14375 = 0.16295 -0.05568 0.01666 -0.04216 AFIX 33 H10P 2 0.687455 0.476661 1.160459 11.00000 -1.50000 H10Q 2 0.676927 0.433923 1.078981 11.00000 -1.50000 H10R 2 0.799687 0.459689 1.080544 11.00000 -1.50000 AFIX 0 C109 1 0.873820 0.654135 0.706098 11.00000 0.16936 0.11613 = 0.17007 -0.06005 0.01515 -0.02987 AFIX 23 H10S 2 0.892336 0.575012 0.757414 11.00000 -1.20000 H10T 2 0.898318 0.692097 0.738065 11.00000 -1.20000 AFIX 0 C110 1 0.965969 0.655484 0.615807 11.00000 0.17243 0.13252 = 0.17884 -0.05190 0.01093 -0.02455 AFIX 23 H11A 2 0.959888 0.733713 0.566151 11.00000 -1.20000 H11B 2 0.944114 0.621051 0.578707 11.00000 -1.20000 AFIX 0 C111 1 1.101008 0.593088 0.649688 11.00000 0.17014 0.14631 = 0.18057 -0.05141 0.00856 -0.02406 AFIX 23 H11C 2 1.129166 0.632457 0.677802 11.00000 -1.20000 H11D 2 1.108189 0.516408 0.704171 11.00000 -1.20000 AFIX 0 C112 1 1.178278 0.591003 0.550948 11.00000 0.18319 0.17564 = 0.19744 -0.04631 -0.00201 -0.02049 AFIX 33 H11E 2 1.264606 0.552332 0.568329 11.00000 -1.50000 H11F 2 1.149215 0.551957 0.524022 11.00000 -1.50000 H11G 2 1.170082 0.667395 0.497792 11.00000 -1.50000 AFIX 0 C113 1 0.695551 0.812498 0.619288 11.00000 0.17007 0.10908 = 0.16875 -0.06537 0.02532 -0.02431 AFIX 23 H11H 2 0.605549 0.841080 0.628569 11.00000 -1.20000 H11I 2 0.710926 0.805452 0.552895 11.00000 -1.20000 AFIX 0 C114 1 0.750899 0.903838 0.604753 11.00000 0.17035 0.10161 = 0.16926 -0.06645 0.02695 -0.02527 AFIX 23 H11J 2 0.735478 0.913855 0.669643 11.00000 -1.20000 H11K 2 0.840822 0.878731 0.592669 11.00000 -1.20000 AFIX 0 C115 1 0.696739 1.015775 0.513432 11.00000 0.17460 0.10522 = 0.17368 -0.06313 0.03010 -0.02261 AFIX 23 H11L 2 0.608043 1.044184 0.528411 11.00000 -1.20000 H11M 2 0.705616 1.004578 0.449678 11.00000 -1.20000 AFIX 0 C116 1 0.760152 1.103692 0.493183 11.00000 0.18478 0.10846 = 0.17812 -0.07236 0.02065 -0.03933 AFIX 33 H11N 2 0.722641 1.173627 0.434344 11.00000 -1.50000 H11O 2 0.750143 1.116263 0.555571 11.00000 -1.50000 H11P 2 0.847691 1.076667 0.476857 11.00000 -1.50000 AFIX 0 HKLF 4 REM p-1 in P-1 REM R1 = 0.0508 for 5306 Fo > 4sig(Fo) and 0.0740 for all 7263 data REM 436 parameters refined using 184 restraints END WGHT 0.0910 3.0255 REM Instructions for potential hydrogen bonds EQIV $1 x+1, y, z HTAB C101 O3_$1 EQIV $2 -x+1, -y+2, -z+1 HTAB C105 O8_$2 HTAB C110 O4_$1 REM Highest difference peak 2.216, deepest hole -1.094, 1-sigma level 0.179 Q1 1 -0.1209 1.0039 0.1490 11.00000 0.05 2.22 Q2 1 0.7404 0.8167 0.7000 11.00000 0.05 1.67 Q3 1 -0.0065 0.8098 0.1054 11.00000 0.05 1.63 Q4 1 0.1921 1.0036 0.0024 11.00000 0.05 1.58 Q5 1 0.6232 0.7021 0.6760 11.00000 0.05 1.56 Q6 1 0.7602 0.6209 0.8349 11.00000 0.05 1.36 Q7 1 0.6265 0.6599 0.9024 11.00000 0.05 1.28 Q8 1 0.2023 0.9549 0.1296 11.00000 0.05 1.20 Q9 1 0.2419 1.0069 0.0525 11.00000 0.05 1.14 Q10 1 0.0367 0.8409 0.0050 11.00000 0.05 1.07 Q11 1 0.8563 0.6435 0.6560 11.00000 0.05 1.06 Q12 1 0.9847 0.6593 0.6835 11.00000 0.05 1.04 Q13 1 0.1015 0.9905 0.0548 11.00000 0.05 1.04 Q14 1 0.1027 0.8004 0.1420 11.00000 0.05 1.03 Q15 1 0.7612 1.0117 0.5834 11.00000 0.05 1.03 Q16 1 -0.0376 1.0203 0.2041 11.00000 0.05 1.00 Q17 1 0.5134 0.5701 0.6617 11.00000 0.05 0.96 Q18 1 0.1221 0.8847 0.0675 11.00000 0.05 0.96 Q19 1 -0.0933 1.0539 0.0627 11.00000 0.05 0.93 Q20 1 0.6371 0.5817 0.6803 11.00000 0.05 0.92 ; _shelx_res_checksum 63511 _shelx_hkl_file ; 1 0 0 6071.39 237.39 -1 0 0 5738.61 244.56 2 0 0 107.32 4.66 -2 0 0 102.48 4.64 3 0 0 8.30 1.25 -3 0 0 6.84 1.22 4 0 0 6.09 1.52 -4 0 0 5.47 1.47 5 0 0 269.71 12.42 -5 0 0 284.87 12.30 6 0 0 23.38 2.84 -6 0 0 25.46 2.62 -7 0 0 125.96 6.78 7 0 0 132.60 7.67 -8 0 0 823.89 34.06 8 0 0 762.07 33.98 -9 0 0 630.18 27.22 9 0 0 610.94 27.51 10 0 0 24.35 4.42 -10 0 0 24.32 4.10 11 0 0 47.72 5.69 -11 0 0 33.48 5.07 -12 0 0 14.28 5.21 12 0 0 21.99 4.97 -13 0 0 5.75 5.31 -14 1 0 5.41 6.07 -13 1 0 32.90 6.27 -12 1 0 116.26 8.60 12 -1 0 97.42 8.20 -11 1 0 115.39 8.29 11 -1 0 142.39 9.28 10 -1 0 0.34 3.30 -10 1 0 0.67 3.28 9 -1 0 353.72 18.04 -9 1 0 395.05 17.34 -8 1 0 567.63 24.28 8 -1 0 534.89 24.73 7 -1 0 204.36 11.22 -7 1 0 243.03 10.82 6 -1 0 197.11 10.17 -6 1 0 216.10 9.79 5 -1 0 552.63 23.85 -5 1 0 575.99 24.07 -4 1 0 543.67 22.89 4 -1 0 535.94 22.51 3 -1 0 1050.86 41.53 -3 1 0 998.21 42.63 -2 1 0 484.96 21.26 2 -1 0 529.96 20.74 -1 1 0 4474.31 181.70 1 -1 0 4331.88 176.73 0 -1 0 9999.12 509.90 0 1 0 9685.07 387.40 0 -1 0 8343.96 374.11 -1 -1 0 1496.24 74.02 -1 -1 0 1221.38 54.59 -3 -1 0 32.13 2.27 -3 -1 0 32.20 2.71 4 1 0 204.12 9.25 -4 -1 0 200.84 11.62 -4 -1 0 206.31 9.11 -5 -1 0 112.30 7.30 -5 -1 0 130.47 5.95 5 1 0 119.14 6.39 -6 -1 0 118.63 5.91 6 1 0 101.99 6.20 7 1 0 12.44 2.69 -7 -1 0 15.76 2.69 7 1 0 19.72 2.22 -8 -1 0 346.49 15.35 8 1 0 321.65 15.65 -9 -1 0 493.70 21.23 9 1 0 444.05 21.33 -10 -1 0 47.48 4.76 10 1 0 39.65 4.91 -11 -1 0 -0.42 4.01 11 1 0 -2.13 3.20 12 1 0 4.13 3.50 -12 -1 0 1.82 4.58 -13 -1 0 2.13 5.16 -13 2 0 32.55 6.19 12 -2 0 92.96 8.51 -12 2 0 99.79 7.81 11 -2 0 137.07 9.84 -11 2 0 151.68 9.18 10 -2 0 42.32 5.31 -10 2 0 51.22 4.99 9 -2 0 91.14 7.42 -9 2 0 100.14 6.43 -8 2 0 125.17 6.77 8 -2 0 88.02 7.18 -7 2 0 22.69 3.17 7 -2 0 23.90 3.49 -6 2 0 59.14 4.11 6 -2 0 59.78 4.64 5 -2 0 325.35 14.46 -5 2 0 324.57 14.34 4 -2 0 644.12 26.09 -4 2 0 612.00 26.53 3 -2 0 1290.21 50.62 -3 2 0 1212.31 52.01 -2 2 0 212.03 9.38 2 -2 0 217.84 9.18 1 -2 0 243.37 10.07 -1 2 0 234.26 13.37 -1 2 0 242.78 10.33 0 -2 0 561.15 23.55 0 2 0 584.73 24.29 0 -2 0 603.42 31.95 -1 -2 0 234.71 13.54 1 2 0 240.58 10.20 -1 -2 0 252.10 10.13 -2 -2 0 180.87 10.50 -2 -2 0 184.44 8.18 -3 -2 0 16.34 2.06 -3 -2 0 19.12 2.22 -4 -2 0 66.17 4.03 -4 -2 0 45.81 3.88 -5 -2 0 163.48 9.83 -5 -2 0 161.57 7.85 -6 -2 0 567.12 23.91 6 2 0 542.85 23.66 -6 -2 0 551.18 30.81 7 2 0 405.81 18.40 -7 -2 0 420.22 18.37 -8 -2 0 1.79 2.89 8 2 0 7.57 2.76 9 2 0 108.56 7.04 -9 -2 0 98.26 6.70 10 2 0 40.62 4.50 -10 -2 0 36.43 4.66 11 2 0 3.45 3.01 -11 -2 0 4.94 4.06 -12 -2 0 -4.63 4.33 12 2 0 -0.57 3.04 13 2 0 1.78 3.70 -13 3 0 0.27 4.99 12 -3 0 8.41 4.86 -12 3 0 13.21 4.67 -11 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-8 -15 11.82 10.30 5 8 15 11.41 3.82 -6 -8 -15 27.95 11.73 6 8 15 28.17 4.49 -7 -8 -15 44.10 13.39 7 8 15 60.31 6.17 -8 -8 -15 32.56 13.88 -9 -8 -15 7.42 13.13 -9 -8 -15 3.30 6.96 -10 -8 -15 20.39 13.74 -10 -8 -15 11.53 7.58 5 -9 -15 -3.62 3.35 1 -9 -15 168.87 16.93 0 -9 -15 69.23 12.53 -1 -9 -15 4.38 9.53 -2 -9 -15 14.58 9.82 -3 -9 -15 27.52 10.56 4 9 15 8.01 3.39 -4 -9 -15 0.70 10.20 -5 -9 -15 -6.51 9.98 5 9 15 -9.33 2.98 6 9 15 10.49 4.09 -6 -9 -15 6.65 11.11 -7 -9 -15 45.83 14.30 7 9 15 70.50 6.59 8 9 15 78.14 6.78 -8 -9 -15 50.84 14.81 9 9 15 24.72 4.67 -9 -9 -15 2.61 12.61 -10 -9 -15 -12.20 11.70 -11 -9 -15 4.92 12.61 5 -10 -15 3.63 3.39 1 -10 -15 103.15 15.99 0 -10 -15 91.99 14.60 -1 -10 -15 21.51 11.38 -2 -10 -15 -4.39 10.33 3 10 15 1.65 3.17 -3 -10 -15 -0.06 10.80 4 10 15 6.79 3.43 -4 -10 -15 -0.42 10.65 5 10 15 21.34 4.30 -5 -10 -15 16.38 11.62 6 10 15 -4.12 3.58 -6 -10 -15 -9.15 11.18 7 10 15 31.55 5.12 -7 -10 -15 30.13 13.02 8 10 15 71.72 6.74 -8 -10 -15 43.40 14.31 9 10 15 30.67 4.86 -9 -10 -15 8.47 12.23 -10 -10 -15 -2.01 11.95 10 10 15 2.29 3.70 -11 -10 -15 17.24 11.98 0 -11 -15 28.28 13.82 -1 -11 -15 -6.58 12.06 -2 -11 -15 -4.74 11.29 3 11 15 2.04 3.39 -3 -11 -15 12.09 11.39 4 11 15 10.26 3.82 -4 -11 -15 -0.89 11.05 -5 -11 -15 29.86 12.37 5 11 15 35.23 5.01 -6 -11 -15 1.13 11.20 6 11 15 1.08 3.83 7 11 15 4.36 4.13 -7 -11 -15 13.29 11.67 8 11 15 38.37 5.54 -8 -11 -15 18.98 12.49 -9 -11 -15 5.08 12.39 9 11 15 7.27 4.05 -10 -11 -15 -6.93 11.18 10 11 15 -0.47 3.77 -1 -12 -15 -5.99 11.95 2 12 15 5.76 3.76 -2 -12 -15 4.59 12.06 -3 -12 -15 24.87 12.21 3 12 15 25.71 4.66 4 12 15 3.90 3.67 -4 -12 -15 1.51 11.10 -5 -12 -15 -1.62 11.22 5 12 15 6.51 3.94 -6 -12 -15 -12.52 10.52 6 12 15 -3.86 3.65 -7 -12 -15 14.75 11.31 7 12 15 9.95 4.35 8 12 15 7.11 4.48 -8 -12 -15 5.10 11.54 -9 -12 -15 5.67 11.04 9 12 15 -1.58 4.00 10 12 15 5.73 4.12 -10 -12 -15 5.45 11.40 1 13 15 6.56 3.71 -1 -13 -15 7.02 13.33 2 13 15 5.24 3.94 -2 -13 -15 11.98 12.47 3 13 15 54.69 5.93 -3 -13 -15 45.53 13.28 4 13 15 22.50 4.76 -4 -13 -15 31.61 12.82 5 13 15 2.00 3.90 -5 -13 -15 -7.06 10.86 6 13 15 -1.55 3.93 -6 -13 -15 -8.09 10.69 -7 -13 -15 4.61 10.50 7 13 15 9.12 4.56 8 13 15 13.04 4.73 -8 -13 -15 5.03 11.08 -9 -13 -15 16.61 11.81 9 13 15 3.93 4.37 1 14 15 32.88 5.08 2 14 15 -3.83 3.70 -2 -14 -15 -6.86 11.55 -3 -14 -15 15.00 11.99 3 14 15 17.37 4.61 -4 -14 -15 5.47 11.31 4 14 15 21.77 5.02 -5 -14 -15 0.09 10.66 5 14 15 1.88 4.26 6 14 15 -2.19 4.12 -6 -14 -15 0.27 10.61 -7 -14 -15 27.24 11.70 7 14 15 9.94 4.78 -8 -14 -15 48.68 12.54 8 14 15 29.38 5.75 9 14 15 30.20 5.77 0 15 15 46.26 5.62 1 15 15 52.39 5.89 2 15 15 10.53 4.39 -2 -15 -15 6.44 13.70 -3 -15 -15 -3.97 12.31 3 15 15 -2.40 4.12 -4 -15 -15 -11.93 11.82 4 15 15 -3.46 4.15 -5 -15 -15 -14.44 11.30 5 15 15 1.85 4.81 6 15 15 5.66 4.74 -6 -15 -15 -4.28 10.97 -7 -15 -15 1.77 10.84 7 15 15 -2.45 4.59 -3 -16 -15 3.68 13.09 3 16 15 0.68 4.43 -4 -16 -15 -1.34 12.56 4 16 15 10.10 5.05 5 16 15 26.43 6.02 -5 -16 -15 23.48 12.72 3 -1 -16 13.19 8.11 2 -1 -16 2.45 7.52 1 -1 -16 13.86 7.97 0 -1 -16 70.34 10.40 -1 -1 -16 42.90 9.51 -2 -1 -16 -3.94 8.26 -3 -1 -16 12.36 8.88 -4 -1 -16 4.80 8.70 -5 -1 -16 6.52 9.16 5 -2 -16 0.01 7.32 4 -2 -16 18.40 8.15 3 -2 -16 34.87 9.01 2 -2 -16 42.70 9.30 1 -2 -16 3.96 7.99 0 -2 -16 49.70 9.89 -1 -2 -16 62.13 10.48 -2 -2 -16 8.75 8.65 -3 -2 -16 2.78 8.60 -4 -2 -16 0.65 9.05 -5 -2 -16 22.75 9.88 -6 -2 -16 27.61 10.76 -7 -2 -16 8.97 10.82 4 -3 -16 31.34 9.13 3 -3 -16 98.83 12.71 2 -3 -16 133.83 14.18 1 -3 -16 34.37 9.43 0 -3 -16 14.50 8.86 -1 -3 -16 24.59 9.60 -2 -3 -16 1.14 9.05 -3 -3 -16 6.57 9.24 -4 -3 -16 31.72 9.91 -5 -3 -16 43.18 10.92 -6 -3 -16 54.30 11.97 -7 -3 -16 18.91 11.19 4 -4 -16 22.24 9.20 3 -4 -16 107.70 13.22 2 -4 -16 160.12 15.46 1 -4 -16 57.09 10.67 0 -4 -16 2.91 8.48 -1 -4 -16 14.67 9.04 -2 -4 -16 -6.35 8.83 -3 -4 -16 -5.87 9.03 -4 -4 -16 1.62 9.33 -5 -4 -16 8.03 9.81 -6 -4 -16 25.44 11.14 -7 -4 -16 46.33 12.68 -8 -4 -16 -0.36 11.44 3 -5 -16 12.07 8.92 2 -5 -16 62.16 10.96 1 -5 -16 47.01 10.23 0 -5 -16 -4.50 8.37 -1 -5 -16 9.43 8.94 -2 -5 -16 -5.18 8.98 -3 -5 -16 9.11 9.44 -4 -5 -16 25.40 10.40 -5 -5 -16 0.45 10.05 -6 -5 -16 18.24 10.78 -7 -5 -16 40.18 12.90 -8 -5 -16 5.73 11.30 -9 -5 -16 18.81 12.46 3 -6 -16 -0.04 8.63 2 -6 -16 22.97 9.26 1 -6 -16 15.14 9.23 0 -6 -16 -2.05 8.30 -1 -6 -16 11.82 9.21 -2 -6 -16 6.17 9.03 -3 -6 -16 5.41 9.47 -4 -6 -16 41.24 11.37 -5 -6 -16 13.54 10.52 -6 -6 -16 9.99 10.66 -7 -6 -16 26.46 11.89 -8 -6 -16 2.39 11.84 -9 -6 -16 7.60 7.00 -9 -6 -16 -3.33 12.67 2 -7 -16 34.29 9.82 1 -7 -16 29.97 9.67 0 -7 -16 3.28 8.54 -1 -7 -16 25.90 9.38 -2 -7 -16 -2.07 9.24 -3 -7 -16 -7.86 8.85 -4 -7 -16 -8.95 9.45 -5 -7 -16 -16.56 10.02 -6 -7 -16 10.67 10.98 -7 -7 -16 49.91 13.52 -8 -7 -16 8.61 13.03 -9 -7 -16 14.98 7.06 -9 -7 -16 -5.51 13.32 -10 -7 -16 22.92 14.18 2 -8 -16 84.00 12.86 1 -8 -16 67.70 12.04 0 -8 -16 11.47 9.66 -1 -8 -16 8.31 9.74 -2 -8 -16 18.58 10.04 -3 -8 -16 0.05 9.69 -4 -8 -16 6.68 9.81 -5 -8 -16 3.59 10.62 -6 -8 -16 52.00 13.45 7 8 16 82.59 7.16 -7 -8 -16 76.91 14.92 -8 -8 -16 25.18 14.05 8 8 16 31.83 4.99 -9 -8 -16 2.11 13.53 -10 -8 -16 22.65 8.24 -10 -8 -16 8.86 13.96 1 -9 -16 145.69 16.41 0 -9 -16 50.83 12.00 -1 -9 -16 6.87 9.97 -2 -9 -16 -0.86 9.85 -3 -9 -16 1.94 10.30 -4 -9 -16 5.90 10.54 -5 -9 -16 7.68 11.06 6 9 16 25.92 4.85 -6 -9 -16 22.98 13.27 -7 -9 -16 89.83 16.90 7 9 16 88.30 7.57 -8 -9 -16 49.53 15.83 8 9 16 74.73 7.03 9 9 16 8.29 4.09 -9 -9 -16 10.29 13.80 -10 -9 -16 -10.96 12.50 1 -10 -16 85.67 15.32 0 -10 -16 49.34 13.42 -1 -10 -16 7.92 11.05 -2 -10 -16 7.68 11.30 -3 -10 -16 3.50 11.01 -4 -10 -16 15.18 11.89 5 10 16 14.62 4.27 -5 -10 -16 17.11 12.26 -6 -10 -16 1.77 12.18 6 10 16 -1.57 3.89 7 10 16 55.67 6.28 -7 -10 -16 57.16 15.52 -8 -10 -16 45.40 15.59 8 10 16 74.95 7.11 -9 -10 -16 25.90 13.99 9 10 16 28.27 5.04 0 -11 -16 18.93 13.76 -1 -11 -16 -1.13 12.45 -2 -11 -16 7.08 12.03 -3 -11 -16 20.72 12.58 -4 -11 -16 44.12 13.65 -5 -11 -16 34.02 13.51 5 11 16 50.11 5.79 6 11 16 0.47 4.24 -6 -11 -16 0.92 12.49 7 11 16 9.85 4.62 -7 -11 -16 17.56 13.34 -8 -11 -16 31.99 13.86 8 11 16 39.19 5.75 9 11 16 18.00 4.76 -9 -11 -16 4.10 12.85 -1 -12 -16 -7.75 12.68 -2 -12 -16 -11.27 12.24 -3 -12 -16 -5.66 11.89 -4 -12 -16 26.73 13.26 4 12 16 30.98 5.17 -5 -12 -16 59.33 14.30 5 12 16 49.81 6.02 -6 -12 -16 7.71 11.98 6 12 16 4.18 4.29 -7 -12 -16 8.64 11.99 7 12 16 5.72 4.48 -8 -12 -16 4.87 12.24 8 12 16 9.47 4.55 9 12 16 3.74 4.31 -1 -13 -16 7.60 13.40 -2 -13 -16 -1.81 12.82 3 13 16 -0.05 4.06 -3 -13 -16 -2.05 12.25 -4 -13 -16 5.25 11.98 4 13 16 2.48 4.32 -5 -13 -16 15.34 12.70 5 13 16 13.42 4.73 6 13 16 -5.55 3.97 -6 -13 -16 7.11 11.93 -7 -13 -16 -2.09 11.86 7 13 16 0.77 4.30 -8 -13 -16 19.15 11.65 8 13 16 8.53 4.66 -2 -14 -16 -0.76 12.65 3 14 16 4.08 4.28 -3 -14 -16 -2.75 12.25 4 14 16 1.77 4.42 -4 -14 -16 -12.80 11.44 5 14 16 -1.73 4.16 -5 -14 -16 -1.36 11.29 -6 -14 -16 -1.82 10.74 6 14 16 -1.80 4.23 7 14 16 0.10 4.67 2 15 16 1.26 4.19 -2 -15 -16 1.25 13.51 3 15 16 0.82 4.53 -3 -15 -16 -7.56 12.14 4 15 16 -1.37 4.32 -4 -15 -16 0.51 12.07 5 15 16 9.02 5.06 -5 -15 -16 -3.42 11.62 6 15 16 -2.45 4.64 1 -3 -17 14.17 9.16 0 -3 -17 10.85 9.53 -1 -3 -17 2.90 9.43 -2 -3 -17 -4.01 9.30 -3 -3 -17 -0.54 9.39 4 -4 -17 16.68 9.33 3 -4 -17 46.19 10.79 2 -4 -17 68.73 11.76 1 -4 -17 28.78 10.19 0 -4 -17 6.40 9.44 -1 -4 -17 0.45 9.19 -2 -4 -17 3.15 9.74 -3 -4 -17 3.26 10.29 -4 -4 -17 0.58 10.23 -5 -4 -17 33.89 11.98 3 -5 -17 18.31 9.73 2 -5 -17 42.54 10.97 1 -5 -17 47.57 11.22 0 -5 -17 16.54 10.04 -1 -5 -17 12.04 9.95 -2 -5 -17 10.33 10.22 -3 -5 -17 44.67 11.82 -4 -5 -17 2.27 10.73 -5 -5 -17 -10.52 10.88 -6 -5 -17 16.59 12.65 3 -6 -17 1.40 9.43 2 -6 -17 10.03 9.97 1 -6 -17 7.51 9.86 0 -6 -17 -3.08 9.50 -1 -6 -17 8.91 9.80 -2 -6 -17 4.82 10.14 -3 -6 -17 73.89 12.91 -4 -6 -17 60.20 12.94 -5 -6 -17 -9.82 10.92 -6 -6 -17 -14.42 11.78 -7 -6 -17 9.17 12.20 2 -7 -17 -6.99 9.41 1 -7 -17 4.77 9.76 0 -7 -17 -0.34 9.58 -1 -7 -17 15.37 10.09 -2 -7 -17 -5.64 9.98 -3 -7 -17 48.84 12.39 -4 -7 -17 36.49 12.56 -5 -7 -17 -3.93 11.50 -6 -7 -17 0.73 12.02 -7 -7 -17 5.39 13.17 2 -8 -17 13.84 10.72 1 -8 -17 6.01 10.46 0 -8 -17 -15.94 9.62 -1 -8 -17 13.32 10.89 -2 -8 -17 -7.28 10.05 -3 -8 -17 17.72 11.47 -4 -8 -17 9.00 11.46 -5 -8 -17 -8.88 11.39 -6 -8 -17 28.03 13.22 -7 -8 -17 23.41 13.91 9 8 17 7.62 3.99 1 -9 -17 37.69 12.34 0 -9 -17 2.65 11.08 -1 -9 -17 0.06 10.85 -2 -9 -17 6.80 11.27 -3 -9 -17 7.85 11.17 -4 -9 -17 -0.66 11.49 -5 -9 -17 -10.72 11.80 -6 -9 -17 6.94 13.53 -7 -9 -17 55.70 16.03 8 9 17 35.33 5.35 9 9 17 4.58 3.90 0 -10 -17 29.24 12.79 -1 -10 -17 6.17 11.44 -2 -10 -17 16.26 12.44 -3 -10 -17 28.58 12.66 -4 -10 -17 23.39 13.38 -5 -10 -17 12.82 12.81 -6 -10 -17 -0.20 13.52 7 10 17 45.13 6.03 -7 -10 -17 39.07 15.78 8 10 17 46.52 5.99 9 10 17 11.09 4.41 0 -11 -17 4.40 13.73 -1 -11 -17 4.89 13.17 -2 -11 -17 19.73 13.59 -3 -11 -17 47.48 14.46 -4 -11 -17 47.95 14.59 -5 -11 -17 47.70 15.20 -6 -11 -17 2.16 13.28 7 11 17 4.10 4.48 -7 -11 -17 11.87 14.00 8 11 17 22.71 5.30 -1 -12 -17 2.55 13.94 -2 -12 -17 -8.70 13.03 -3 -12 -17 10.90 13.87 -4 -12 -17 63.88 15.79 -5 -12 -17 68.17 15.57 -6 -12 -17 12.22 13.21 6 12 17 22.34 5.16 7 12 17 -5.11 4.22 8 12 17 5.02 4.41 -1 -13 -17 16.90 14.79 -2 -13 -17 11.46 14.11 -3 -13 -17 1.89 13.16 -4 -13 -17 17.58 13.59 5 13 17 35.71 5.85 -5 -13 -17 34.06 14.41 6 13 17 9.71 4.99 7 13 17 -12.74 3.87 -2 -14 -17 4.33 14.16 -3 -14 -17 0.87 13.38 4 14 17 2.08 4.81 5 14 17 5.35 5.13 6 14 17 -2.30 4.43 4 15 17 -1.35 4.81 1 -7 -18 -1.45 10.41 0 -7 -18 15.40 10.97 -1 -7 -18 8.33 10.92 -2 -7 -18 7.26 11.14 -3 -7 -18 69.75 13.93 1 -8 -18 7.06 11.58 0 -8 -18 28.47 12.08 -1 -8 -18 32.94 12.73 -2 -8 -18 0.18 11.80 -3 -8 -18 33.56 13.11 1 -9 -18 17.88 12.19 0 -9 -18 5.02 12.06 -1 -9 -18 10.32 12.38 -2 -9 -18 2.89 12.17 -3 -9 -18 20.81 12.99 -4 -9 -18 5.83 12.59 0 -10 -18 21.11 12.95 -1 -10 -18 -13.44 11.99 -2 -10 -18 -13.86 12.40 -3 -10 -18 22.22 13.39 0 -11 -18 22.01 14.18 -1 -11 -18 19.69 13.98 -2 -11 -18 -4.40 13.72 -3 -11 -18 16.94 13.95 -1 -12 -18 -6.29 14.32 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 45870 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 Pt1 Pt 0.16981(4) 0.96970(4) 0.06260(4) 0.05309(19) Uani 0.792(2) 1 d . . P Co1 Co 0.16981(4) 0.96970(4) 0.06260(4) 0.05309(19) Uani 0.208(2) 1 d . . P Pt2 Pt 0.05751(5) 0.82020(4) 0.07814(4) 0.0533(2) Uani 0.625(2) 1 d . . P Co2 Co 0.05751(5) 0.82020(4) 0.07814(4) 0.0533(2) Uani 0.375(2) 1 d . . P Pt3 Pt -0.07077(5) 1.03821(4) 0.13532(4) 0.0542(2) Uani 0.587(2) 1 d . . P Co3 Co -0.07077(5) 1.03821(4) 0.13532(4) 0.0542(2) Uani 0.413(2) 1 d . . P Co4 Co -0.10087(14) 0.82921(12) 0.24387(11) 0.0644(4) Uani 1 1 d . . . Co5 Co 0.18219(13) 1.17728(12) -0.08653(13) 0.0647(4) Uani 1 1 d . . . Co6 Co 0.28669(13) 1.00248(13) -0.13283(12) 0.0674(4) Uani 1 1 d . U . C1 C -0.1127(8) 0.9319(7) 0.0915(7) 0.047(2) Uani 1 1 d . . . C2 C 0.0430(13) 0.7145(12) 0.2604(12) 0.091(4) Uani 1 1 d . . . C3 C -0.1939(15) 0.7571(13) 0.3454(10) 0.092(4) Uani 1 1 d . U . C4 C -0.0561(12) 0.8991(11) 0.3056(13) 0.085(4) Uani 1 1 d . . . C5 C 0.2071(13) 0.7252(9) 0.0685(10) 0.076(3) Uani 1 1 d . . . C6 C 0.2262(11) 0.8786(11) 0.1980(11) 0.073(3) Uani 1 1 d . . . C7 C -0.0380(13) 1.1308(12) 0.1696(11) 0.085(4) Uani 1 1 d . . . C8 C 0.2438(12) 1.1155(10) 0.0461(10) 0.074(3) Uani 1 1 d . . . C9 C 0.3793(14) 0.9047(12) -0.0150(12) 0.088(4) Uani 1 1 d . . . C10 C 0.2825(15) 0.8959(12) -0.1730(11) 0.091(4) Uani 1 1 d . . . C11 C 0.4009(14) 1.0512(13) -0.2238(13) 0.104(4) Uani 1 1 d . U . C12 C 0.2876(12) 1.2540(12) -0.1682(11) 0.081(3) Uani 1 1 d . . . C13 C 0.0514(13) 1.2919(11) -0.0740(11) 0.088(4) Uani 1 1 d . . . O2 O 0.1101(10) 0.6271(8) 0.3113(8) 0.109(3) Uani 1 1 d . . . O3 O -0.2506(13) 0.7098(12) 0.4136(10) 0.143(4) Uani 1 1 d . U . O4 O -0.0295(11) 0.9017(9) 0.3798(9) 0.106(3) Uani 1 1 d . U . O5 O 0.3008(10) 0.6688(8) 0.0614(9) 0.104(3) Uani 1 1 d . U . O6 O 0.2661(11) 0.8231(10) 0.2795(9) 0.116(3) Uani 1 1 d . U . O7 O -0.0142(12) 1.1901(10) 0.1926(10) 0.119(4) Uani 1 1 d . U . O8 O 0.2895(11) 1.1158(9) 0.1105(9) 0.101(3) Uani 1 1 d . . . O9 O 0.4629(10) 0.8421(10) 0.0355(9) 0.116(3) Uani 1 1 d . U . O10 O 0.3313(11) 0.8316(10) -0.2049(9) 0.117(4) Uani 1 1 d . U . O11 O 0.4826(14) 1.0805(13) -0.2776(13) 0.181(6) Uani 1 1 d . U . O12 O 0.3533(11) 1.3049(10) -0.2195(9) 0.116(3) Uani 1 1 d . U . O13 O 0.0111(9) 1.3771(8) -0.0711(9) 0.102(3) Uani 1 1 d . U . N1 N 0.7363(15) 0.6973(11) 0.7053(11) 0.144(3) Uani 1 1 d D U . C101 C 0.6950(18) 0.6168(16) 0.6870(18) 0.153(3) Uani 1 1 d D U . H10A H 0.7254 0.5421 0.7448 0.184 Uiso 1 1 calc R U . H10B H 0.7379 0.6132 0.6222 0.184 Uiso 1 1 calc R U . C102 C 0.5576(18) 0.6378(19) 0.6778(19) 0.170(4) Uani 1 1 d D U . H10C H 0.5175 0.7187 0.6540 0.204 Uiso 1 1 calc DR U . H10D H 0.5240 0.6005 0.7491 0.204 Uiso 1 1 calc DR U . C103 C 0.514(2) 0.6029(17) 0.6073(18) 0.180(5) Uani 1 1 d D U . H10E H 0.4243 0.6343 0.6000 0.216 Uiso 1 1 calc R U . H10F H 0.5551 0.6283 0.5371 0.216 Uiso 1 1 calc R U . C104 C 0.552(2) 0.4761(17) 0.664(2) 0.206(8) Uani 1 1 d D U . H10G H 0.5273 0.4470 0.6237 0.309 Uiso 1 1 calc R U . H10H H 0.6408 0.4470 0.6707 0.309 Uiso 1 1 calc DR U . H10I H 0.5110 0.4529 0.7331 0.309 Uiso 1 1 calc R U . C105 C 0.678(2) 0.7109(14) 0.8020(12) 0.154(4) Uani 1 1 d D U . H10J H 0.5888 0.7465 0.7926 0.185 Uiso 1 1 calc R U . H10K H 0.7111 0.7621 0.8099 0.185 Uiso 1 1 calc R U . C106 C 0.698(2) 0.6030(14) 0.9027(13) 0.161(4) Uani 1 1 d D U . H10L H 0.7871 0.5636 0.9051 0.193 Uiso 1 1 calc R U . H10M H 0.6569 0.5564 0.8957 0.193 Uiso 1 1 calc R U . C107 C 0.657(2) 0.6040(15) 1.0097(13) 0.168(5) Uani 1 1 d D U . H10N H 0.5665 0.6285 1.0173 0.202 Uiso 1 1 calc R U . H10O H 0.6900 0.6544 1.0189 0.202 Uiso 1 1 calc R U . C108 C 0.710(2) 0.4825(15) 1.0897(17) 0.183(7) Uani 1 1 d D U . H10P H 0.6875 0.4767 1.1605 0.275 Uiso 1 1 calc R U . H10Q H 0.6769 0.4339 1.0790 0.275 Uiso 1 1 calc R U . H10R H 0.7997 0.4597 1.0805 0.275 Uiso 1 1 calc R U . C109 C 0.8738(15) 0.6541(17) 0.7061(16) 0.160(4) Uani 1 1 d D U . H10S H 0.8923 0.5750 0.7574 0.192 Uiso 1 1 calc R U . H10T H 0.8983 0.6921 0.7381 0.192 Uiso 1 1 calc R U . C110 C 0.9660(18) 0.6555(18) 0.6158(16) 0.177(5) Uani 1 1 d D U . H11A H 0.9599 0.7337 0.5662 0.212 Uiso 1 1 calc R U . H11B H 0.9441 0.6211 0.5787 0.212 Uiso 1 1 calc R U . C111 C 1.1010(19) 0.593(2) 0.6497(18) 0.183(5) Uani 1 1 d D U . H11C H 1.1292 0.6325 0.6778 0.219 Uiso 1 1 calc R U . H11D H 1.1082 0.5164 0.7042 0.219 Uiso 1 1 calc R U . C112 C 1.178(2) 0.591(2) 0.5509(19) 0.210(8) Uani 1 1 d D U . H11E H 1.2646 0.5523 0.5683 0.315 Uiso 1 1 calc R U . H11F H 1.1492 0.5520 0.5240 0.315 Uiso 1 1 calc R U . H11G H 1.1701 0.6674 0.4978 0.315 Uiso 1 1 calc R U . C113 C 0.6956(18) 0.8125(12) 0.6193(15) 0.157(4) Uani 1 1 d D U . H11H H 0.6055 0.8411 0.6286 0.189 Uiso 1 1 calc R U . H11I H 0.7109 0.8055 0.5529 0.189 Uiso 1 1 calc R U . C114 C 0.7509(18) 0.9038(12) 0.6048(15) 0.154(4) Uani 1 1 d D U . H11J H 0.7355 0.9139 0.6696 0.184 Uiso 1 1 calc R U . H11K H 0.8408 0.8787 0.5927 0.184 Uiso 1 1 calc R U . C115 C 0.6967(18) 1.0158(12) 0.5134(15) 0.161(5) Uani 1 1 d D U . H11L H 0.6080 1.0442 0.5284 0.194 Uiso 1 1 calc R U . H11M H 0.7056 1.0046 0.4497 0.194 Uiso 1 1 calc R U . C116 C 0.760(2) 1.1037(15) 0.4932(18) 0.158(6) Uani 1 1 d D U . H11N H 0.7226 1.1736 0.4343 0.238 Uiso 1 1 calc R U . H11O H 0.7501 1.1163 0.5556 0.238 Uiso 1 1 calc R U . H11P H 0.8477 1.0767 0.4769 0.238 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 0.0503(3) 0.0602(3) 0.0503(3) -0.0249(2) -0.00255(19) -0.0165(2) Co1 0.0503(3) 0.0602(3) 0.0503(3) -0.0249(2) -0.00255(19) -0.0165(2) Pt2 0.0534(3) 0.0471(3) 0.0552(4) -0.0228(2) -0.0025(2) -0.0089(2) Co2 0.0534(3) 0.0471(3) 0.0552(4) -0.0228(2) -0.0025(2) -0.0089(2) Pt3 0.0568(4) 0.0587(3) 0.0483(4) -0.0295(3) 0.0030(2) -0.0121(2) Co3 0.0568(4) 0.0587(3) 0.0483(4) -0.0295(3) 0.0030(2) -0.0121(2) Co4 0.0666(9) 0.0607(8) 0.0514(8) -0.0153(6) 0.0113(7) -0.0221(7) Co5 0.0559(8) 0.0616(8) 0.0734(10) -0.0214(7) 0.0047(7) -0.0287(6) Co6 0.0444(7) 0.0788(9) 0.0695(10) -0.0310(8) 0.0139(6) -0.0175(6) C1 0.045(5) 0.052(5) 0.041(5) -0.015(4) 0.002(4) -0.019(4) C2 0.084(9) 0.087(9) 0.109(11) -0.059(8) -0.018(8) -0.004(7) C3 0.123(12) 0.125(11) 0.051(7) -0.035(7) 0.012(6) -0.076(9) C4 0.068(8) 0.088(8) 0.114(12) -0.063(8) 0.018(8) -0.025(6) C5 0.089(9) 0.058(6) 0.080(8) -0.023(6) 0.006(7) -0.034(6) C6 0.070(7) 0.092(8) 0.071(8) -0.036(7) -0.004(6) -0.037(6) C7 0.084(9) 0.094(9) 0.079(9) -0.043(7) 0.018(7) -0.034(7) C8 0.079(8) 0.067(6) 0.063(8) -0.022(6) 0.006(6) -0.021(6) C9 0.083(9) 0.092(9) 0.093(10) -0.044(8) -0.015(8) -0.019(7) C10 0.103(11) 0.094(9) 0.080(9) -0.044(8) -0.008(8) -0.024(8) C11 0.088(5) 0.102(5) 0.101(6) -0.032(4) 0.025(4) -0.035(4) C12 0.072(8) 0.101(9) 0.088(9) -0.042(7) 0.003(7) -0.047(7) C13 0.089(9) 0.075(8) 0.083(9) -0.031(7) 0.008(7) -0.016(7) O2 0.111(8) 0.089(6) 0.099(7) -0.033(6) -0.015(6) -0.002(6) O3 0.149(8) 0.175(8) 0.107(7) -0.033(6) 0.026(6) -0.106(7) O4 0.126(7) 0.104(6) 0.091(6) -0.045(5) 0.009(5) -0.041(5) O5 0.095(6) 0.087(5) 0.119(6) -0.049(5) 0.012(5) -0.016(5) O6 0.126(7) 0.131(7) 0.089(6) -0.036(5) -0.018(5) -0.044(6) O7 0.128(7) 0.111(6) 0.127(7) -0.061(6) 0.008(6) -0.040(5) O8 0.126(9) 0.103(7) 0.093(7) -0.049(6) 0.002(6) -0.048(6) O9 0.079(6) 0.132(7) 0.105(6) -0.041(5) -0.012(5) -0.005(5) O10 0.109(7) 0.133(7) 0.115(7) -0.075(6) 0.008(5) -0.019(5) O11 0.130(7) 0.179(9) 0.173(9) -0.043(6) 0.079(7) -0.069(6) O12 0.114(6) 0.132(7) 0.107(7) -0.029(5) 0.006(5) -0.078(6) O13 0.096(6) 0.085(5) 0.127(7) -0.049(5) -0.002(5) -0.028(5) N1 0.169(6) 0.107(4) 0.161(6) -0.076(4) 0.020(5) -0.032(5) C101 0.170(7) 0.128(5) 0.167(7) -0.079(5) 0.013(6) -0.039(6) C102 0.172(8) 0.147(6) 0.179(8) -0.072(6) 0.012(7) -0.042(7) C103 0.172(8) 0.157(8) 0.190(9) -0.067(7) 0.009(8) -0.044(8) C104 0.180(12) 0.176(11) 0.207(12) -0.051(11) 0.013(11) -0.045(11) C105 0.183(7) 0.119(5) 0.165(7) -0.074(5) 0.011(6) -0.041(6) C106 0.193(8) 0.127(6) 0.165(8) -0.072(6) 0.008(7) -0.043(6) C107 0.198(9) 0.134(7) 0.164(8) -0.071(7) 0.012(8) -0.041(7) C108 0.209(12) 0.144(10) 0.163(11) -0.056(9) 0.017(11) -0.042(10) C109 0.169(7) 0.116(5) 0.170(7) -0.060(5) 0.015(6) -0.030(6) C110 0.172(8) 0.133(6) 0.179(8) -0.052(6) 0.011(7) -0.025(7) C111 0.170(9) 0.146(7) 0.181(9) -0.051(7) 0.009(8) -0.024(7) C112 0.183(12) 0.176(11) 0.197(12) -0.046(11) -0.002(11) -0.020(11) C113 0.170(7) 0.109(5) 0.169(7) -0.065(5) 0.025(6) -0.024(5) C114 0.170(7) 0.102(5) 0.169(7) -0.066(6) 0.027(7) -0.025(6) C115 0.175(8) 0.105(6) 0.174(8) -0.063(6) 0.030(7) -0.023(6) C116 0.185(11) 0.108(8) 0.178(11) -0.072(8) 0.021(10) -0.039(9) 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' Co Co 0.3494 0.9721 '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 C6 Pt1 C1 177.7(5) . 2_575 C6 Pt1 C8 92.1(5) . . C1 Pt1 C8 88.4(4) 2_575 . C6 Pt1 C9 91.2(5) . . C1 Pt1 C9 86.6(4) 2_575 . C8 Pt1 C9 83.9(4) . . C6 Pt1 Co5 133.8(4) . . C1 Pt1 Co5 46.6(3) 2_575 . C8 Pt1 Co5 41.8(3) . . C9 Pt1 Co5 83.1(3) . . C6 Pt1 Pt2 91.2(4) . . C1 Pt1 Pt2 88.6(2) 2_575 . C8 Pt1 Pt2 173.2(3) . . C9 Pt1 Pt2 101.9(3) . . Co5 Pt1 Pt2 134.87(4) . . C6 Pt1 Pt3 92.5(4) . . C1 Pt1 Pt3 89.7(2) 2_575 . C8 Pt1 Pt3 99.8(3) . . C9 Pt1 Pt3 174.6(3) . . Co5 Pt1 Pt3 97.11(4) . . Pt2 Pt1 Pt3 74.11(2) . . C6 Pt1 Co6 131.8(4) . . C1 Pt1 Co6 46.0(2) 2_575 . C8 Pt1 Co6 84.8(3) . . C9 Pt1 Co6 40.6(3) . . Co5 Pt1 Co6 57.94(5) . . Pt2 Pt1 Co6 97.32(4) . . Pt3 Pt1 Co6 135.50(4) . . C5 Pt2 C1 178.2(5) . . C5 Pt2 C2 91.8(5) . . C1 Pt2 C2 87.7(4) . . C5 Pt2 C13 93.4(5) . 2_575 C1 Pt2 C13 88.3(4) . 2_575 C2 Pt2 C13 83.5(5) . 2_575 C5 Pt2 Co4 133.1(4) . . C1 Pt2 Co4 46.3(2) . . C2 Pt2 Co4 41.4(3) . . C13 Pt2 Co4 84.9(3) 2_575 . C5 Pt2 Co5 134.9(4) . 2_575 C1 Pt2 Co5 46.7(3) . 2_575 C2 Pt2 Co5 83.7(4) . 2_575 C13 Pt2 Co5 41.6(3) 2_575 2_575 Co4 Pt2 Co5 58.32(5) . 2_575 C5 Pt2 Pt1 90.0(4) . . C1 Pt2 Pt1 88.4(2) . . C2 Pt2 Pt1 102.0(4) . . C13 Pt2 Pt1 173.4(3) 2_575 . Co4 Pt2 Pt1 96.93(4) . . Co5 Pt2 Pt1 134.80(4) 2_575 . C5 Pt2 Pt3 91.2(4) . 2_575 C1 Pt2 Pt3 89.2(2) . 2_575 C2 Pt2 Pt3 175.1(3) . 2_575 C13 Pt2 Pt3 100.2(3) 2_575 2_575 Co4 Pt2 Pt3 135.31(4) . 2_575 Co5 Pt2 Pt3 96.98(4) 2_575 2_575 Pt1 Pt2 Pt3 74.03(2) . 2_575 C5 Pt2 Co3 91.2(4) . 2_575 C1 Pt2 Co3 89.2(2) . 2_575 C2 Pt2 Co3 175.1(3) . 2_575 C13 Pt2 Co3 100.2(3) 2_575 2_575 Co4 Pt2 Co3 135.31(4) . 2_575 Co5 Pt2 Co3 96.98(4) 2_575 2_575 Pt1 Pt2 Co3 74.03(2) . 2_575 Pt3 Pt2 Co3 0.00(5) 2_575 2_575 C7 Pt3 C1 178.5(5) . . C7 Pt3 C4 93.3(6) . . C1 Pt3 C4 88.0(4) . . C7 Pt3 C10 91.1(6) . 2_575 C1 Pt3 C10 88.1(4) . 2_575 C4 Pt3 C10 87.5(5) . 2_575 C7 Pt3 Co4 135.0(5) . . C1 Pt3 Co4 46.3(2) . . C4 Pt3 Co4 41.7(4) . . C10 Pt3 Co4 85.5(4) 2_575 . C7 Pt3 Co6 133.0(4) . 2_575 C1 Pt3 Co6 46.3(2) . 2_575 C4 Pt3 Co6 85.7(4) . 2_575 C10 Pt3 Co6 41.9(4) 2_575 2_575 Co4 Pt3 Co6 57.85(5) . 2_575 C7 Pt3 Pt1 93.1(4) . . C1 Pt3 Pt1 87.5(2) . . C4 Pt3 Pt1 99.1(3) . . C10 Pt3 Pt1 171.9(4) 2_575 . Co4 Pt3 Pt1 96.29(4) . . Co6 Pt3 Pt1 133.52(4) 2_575 . C7 Pt3 Pt2 91.6(4) . 2_575 C1 Pt3 Pt2 87.2(2) . 2_575 C4 Pt3 Pt2 170.6(3) . 2_575 C10 Pt3 Pt2 100.4(4) 2_575 2_575 Co4 Pt3 Pt2 133.20(4) . 2_575 Co6 Pt3 Pt2 96.77(4) 2_575 2_575 Pt1 Pt3 Pt2 72.63(2) . 2_575 C7 Pt3 Co2 91.6(4) . 2_575 C1 Pt3 Co2 87.2(2) . 2_575 C4 Pt3 Co2 170.6(3) . 2_575 C10 Pt3 Co2 100.4(4) 2_575 2_575 Co4 Pt3 Co2 133.20(4) . 2_575 Co6 Pt3 Co2 96.77(4) 2_575 2_575 Pt1 Pt3 Co2 72.63(2) . 2_575 Pt2 Pt3 Co2 0.00(4) 2_575 2_575 C3 Co4 C2 100.1(8) . . C3 Co4 C4 100.7(6) . . C2 Co4 C4 98.5(6) . . C3 Co4 C1 137.6(6) . . C2 Co4 C1 107.3(5) . . C4 Co4 C1 106.4(6) . . C3 Co4 Co6 95.9(6) . 2_575 C2 Co4 Co6 153.5(5) . 2_575 C4 Co4 Co6 99.1(5) . 2_575 C1 Co4 Co6 48.5(3) . 2_575 C3 Co4 Co5 97.6(5) . 2_575 C2 Co4 Co5 96.5(5) . 2_575 C4 Co4 Co5 153.8(5) . 2_575 C1 Co4 Co5 48.3(3) . 2_575 Co6 Co4 Co5 60.30(6) 2_575 2_575 C3 Co4 Pt3 140.5(5) . . C2 Co4 Pt3 114.1(5) . . C4 Co4 Pt3 56.7(5) . . C1 Co4 Pt3 49.7(3) . . Co6 Co4 Pt3 61.51(5) 2_575 . Co5 Co4 Pt3 97.49(6) 2_575 . C3 Co4 Pt2 143.4(5) . . C2 Co4 Pt2 57.8(5) . . C4 Co4 Pt2 110.6(4) . . C1 Co4 Pt2 49.5(3) . . Co6 Co4 Pt2 97.34(6) 2_575 . Co5 Co4 Pt2 60.86(5) 2_575 . Pt3 Co4 Pt2 74.93(4) . . C12 Co5 C13 100.3(6) . . C12 Co5 C8 102.0(6) . . C13 Co5 C8 97.6(6) . . C12 Co5 C1 135.1(5) . 2_575 C13 Co5 C1 107.8(5) . 2_575 C8 Co5 C1 108.0(5) . 2_575 C12 Co5 Co4 94.6(4) . 2_575 C13 Co5 Co4 98.2(5) . 2_575 C8 Co5 Co4 154.5(4) . 2_575 C1 Co5 Co4 47.8(3) 2_575 2_575 C12 Co5 Co6 95.1(5) . . C13 Co5 Co6 154.1(5) . . C8 Co5 Co6 99.4(4) . . C1 Co5 Co6 48.1(3) 2_575 . Co4 Co5 Co6 59.67(6) 2_575 . C12 Co5 Co2 140.8(5) . 2_575 C13 Co5 Co2 58.4(5) . 2_575 C8 Co5 Co2 112.6(4) . 2_575 C1 Co5 Co2 49.4(3) 2_575 2_575 Co4 Co5 Co2 60.82(5) 2_575 2_575 Co6 Co5 Co2 96.91(6) . 2_575 C12 Co5 Pt2 140.8(5) . 2_575 C13 Co5 Pt2 58.4(5) . 2_575 C8 Co5 Pt2 112.6(4) . 2_575 C1 Co5 Pt2 49.4(3) 2_575 2_575 Co4 Co5 Pt2 60.82(5) 2_575 2_575 Co6 Co5 Pt2 96.91(6) . 2_575 Co2 Co5 Pt2 0.0 2_575 2_575 C12 Co5 Pt1 143.2(5) . . C13 Co5 Pt1 112.6(4) . . C8 Co5 Pt1 58.9(4) . . C1 Co5 Pt1 49.1(3) 2_575 . Co4 Co5 Pt1 96.47(6) 2_575 . Co6 Co5 Pt1 61.60(5) . . Co2 Co5 Pt1 73.89(4) 2_575 . Pt2 Co5 Pt1 73.89(4) 2_575 . C11 Co6 C9 100.5(7) . . C11 Co6 C10 97.9(7) . . C9 Co6 C10 97.4(7) . . C11 Co6 C1 137.1(6) . 2_575 C9 Co6 C1 110.5(5) . 2_575 C10 Co6 C1 106.4(6) . 2_575 C11 Co6 Co4 94.4(5) . 2_575 C9 Co6 Co4 156.5(5) . 2_575 C10 Co6 Co4 98.5(5) . 2_575 C1 Co6 Co4 48.0(3) 2_575 2_575 C11 Co6 Co5 99.1(5) . . C9 Co6 Co5 99.4(4) . . C10 Co6 Co5 153.4(5) . . C1 Co6 Co5 48.2(3) 2_575 . Co4 Co6 Co5 60.03(6) 2_575 . C11 Co6 Co3 137.2(6) . 2_575 C9 Co6 Co3 115.7(5) . 2_575 C10 Co6 Co3 57.2(5) . 2_575 C1 Co6 Co3 49.2(3) 2_575 2_575 Co4 Co6 Co3 60.64(5) 2_575 2_575 Co5 Co6 Co3 96.76(5) . 2_575 C11 Co6 Pt3 137.2(6) . 2_575 C9 Co6 Pt3 115.7(5) . 2_575 C10 Co6 Pt3 57.2(5) . 2_575 C1 Co6 Pt3 49.2(3) 2_575 2_575 Co4 Co6 Pt3 60.64(5) 2_575 2_575 Co5 Co6 Pt3 96.76(5) . 2_575 Co3 Co6 Pt3 0.0 2_575 2_575 C11 Co6 Pt1 147.2(6) . . C9 Co6 Pt1 62.0(5) . . C10 Co6 Pt1 111.3(5) . . C1 Co6 Pt1 48.5(3) 2_575 . Co4 Co6 Pt1 95.95(5) 2_575 . Co5 Co6 Pt1 60.45(4) . . Co3 Co6 Pt1 74.06(4) 2_575 . Pt3 Co6 Pt1 74.06(4) 2_575 . Co4 C1 Co6 83.5(3) . 2_575 Co4 C1 Co5 83.8(3) . 2_575 Co6 C1 Co5 83.8(3) 2_575 2_575 Co4 C1 Co1 164.6(5) . 2_575 Co6 C1 Co1 85.5(3) 2_575 2_575 Co5 C1 Co1 84.3(4) 2_575 2_575 Co4 C1 Pt1 164.6(5) . 2_575 Co6 C1 Pt1 85.5(3) 2_575 2_575 Co5 C1 Pt1 84.3(4) 2_575 2_575 Co1 C1 Pt1 0.0 2_575 2_575 Co4 C1 Pt2 84.2(3) . . Co6 C1 Pt2 163.4(5) 2_575 . Co5 C1 Pt2 83.9(3) 2_575 . Co1 C1 Pt2 104.2(4) 2_575 . Pt1 C1 Pt2 104.2(4) 2_575 . Co4 C1 Pt3 84.0(4) . . Co6 C1 Pt3 84.6(3) 2_575 . Co5 C1 Pt3 164.0(5) 2_575 . Co1 C1 Pt3 105.6(4) 2_575 . Pt1 C1 Pt3 105.6(4) 2_575 . Pt2 C1 Pt3 105.2(4) . . O2 C2 Co4 151.9(14) . . O2 C2 Pt2 127.0(11) . . Co4 C2 Pt2 80.8(6) . . O3 C3 Co4 177.2(14) . . O4 C4 Co4 151.8(13) . . O4 C4 Pt3 126.6(11) . . Co4 C4 Pt3 81.6(7) . . O5 C5 Pt2 178.2(11) . . O6 C6 Pt1 176.9(12) . . O7 C7 Pt3 178.7(14) . . O8 C8 Co5 154.3(11) . . O8 C8 Pt1 126.4(10) . . Co5 C8 Pt1 79.3(6) . . O9 C9 Co6 159.9(14) . . O9 C9 Pt1 122.8(12) . . Co6 C9 Pt1 77.4(5) . . O10 C10 Co6 150.2(15) . . O10 C10 Co3 128.8(13) . 2_575 Co6 C10 Co3 80.9(6) . 2_575 O10 C10 Pt3 128.8(13) . 2_575 Co6 C10 Pt3 80.9(6) . 2_575 Co3 C10 Pt3 0.0 2_575 2_575 O11 C11 Co6 174.5(18) . . O12 C12 Co5 178.3(14) . . O13 C13 Co5 152.0(13) . . O13 C13 Co2 127.8(11) . 2_575 Co5 C13 Co2 80.0(5) . 2_575 O13 C13 Pt2 127.8(11) . 2_575 Co5 C13 Pt2 80.0(5) . 2_575 Co2 C13 Pt2 0.0 2_575 2_575 C113 N1 C109 110.5(15) . . C113 N1 C105 103.7(13) . . C109 N1 C105 113.5(15) . . C113 N1 C101 110.4(14) . . C109 N1 C101 105.6(14) . . C105 N1 C101 113.1(15) . . N1 C101 C102 120.1(16) . . N1 C101 H10A 107.3 . . C102 C101 H10A 107.3 . . N1 C101 H10B 107.3 . . C102 C101 H10B 107.3 . . H10A C101 H10B 106.9 . . C101 C102 C103 121.3(19) . . C101 C102 H10C 107.0 . . C103 C102 H10C 107.0 . . C101 C102 H10D 107.0 . . C103 C102 H10D 107.0 . . H10C C102 H10D 106.7 . . C104 C103 C102 104(2) . . C104 C103 H10E 110.9 . . C102 C103 H10E 110.9 . . C104 C103 H10F 110.9 . . C102 C103 H10F 110.9 . . H10E C103 H10F 108.9 . . C103 C104 H10G 109.5 . . C103 C104 H10H 109.5 . . H10G C104 H10H 109.5 . . C103 C104 H10I 109.5 . . H10G C104 H10I 109.5 . . H10H C104 H10I 109.5 . . N1 C105 C106 114.9(14) . . N1 C105 H10J 108.5 . . C106 C105 H10J 108.5 . . N1 C105 H10K 108.5 . . C106 C105 H10K 108.5 . . H10J C105 H10K 107.5 . . C105 C106 C107 121.3(15) . . C105 C106 H10L 107.0 . . C107 C106 H10L 107.0 . . C105 C106 H10M 107.0 . . C107 C106 H10M 107.0 . . H10L C106 H10M 106.7 . . C106 C107 C108 104.9(15) . . C106 C107 H10N 110.8 . . C108 C107 H10N 110.8 . . C106 C107 H10O 110.8 . . C108 C107 H10O 110.8 . . H10N C107 H10O 108.9 . . C107 C108 H10P 109.5 . . C107 C108 H10Q 109.5 . . H10P C108 H10Q 109.5 . . C107 C108 H10R 109.5 . . H10P C108 H10R 109.5 . . H10Q C108 H10R 109.5 . . N1 C109 C110 129.1(17) . . N1 C109 H10S 105.0 . . C110 C109 H10S 105.0 . . N1 C109 H10T 105.0 . . C110 C109 H10T 105.0 . . H10S C109 H10T 105.9 . . C109 C110 C111 113.7(17) . . C109 C110 H11A 108.8 . . C111 C110 H11A 108.8 . . C109 C110 H11B 108.8 . . C111 C110 H11B 108.8 . . H11A C110 H11B 107.7 . . C112 C111 C110 106.3(18) . . C112 C111 H11C 110.5 . . C110 C111 H11C 110.5 . . C112 C111 H11D 110.5 . . C110 C111 H11D 110.5 . . H11C C111 H11D 108.7 . . C111 C112 H11E 109.5 . . C111 C112 H11F 109.5 . . H11E C112 H11F 109.5 . . C111 C112 H11G 109.5 . . H11E C112 H11G 109.5 . . H11F C112 H11G 109.5 . . N1 C113 C114 120.5(15) . . N1 C113 H11H 107.2 . . C114 C113 H11H 107.2 . . N1 C113 H11I 107.2 . . C114 C113 H11I 107.2 . . H11H C113 H11I 106.8 . . C115 C114 C113 112.6(14) . . C115 C114 H11J 109.1 . . C113 C114 H11J 109.1 . . C115 C114 H11K 109.1 . . C113 C114 H11K 109.1 . . H11J C114 H11K 107.8 . . C114 C115 C116 112.4(15) . . C114 C115 H11L 109.1 . . C116 C115 H11L 109.1 . . C114 C115 H11M 109.1 . . C116 C115 H11M 109.1 . . H11L C115 H11M 107.9 . . C115 C116 H11N 109.5 . . C115 C116 H11O 109.5 . . H11N C116 H11O 109.5 . . C115 C116 H11P 109.5 . . H11N C116 H11P 109.5 . . H11O C116 H11P 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 C6 1.835(14) . Pt1 C1 2.057(9) 2_575 Pt1 C8 2.360(14) . Pt1 C9 2.479(14) . Pt1 Co5 2.7082(14) . Pt1 Pt2 2.7108(8) . Pt1 Pt3 2.7382(8) . Pt1 Co6 2.7385(15) . Pt2 C5 1.786(14) . Pt2 C1 2.063(9) . Pt2 C2 2.314(16) . Pt2 C13 2.335(15) 2_575 Pt2 Co4 2.6995(15) . Pt2 Co5 2.7007(16) 2_575 Pt2 Pt3 2.7511(8) 2_575 Pt2 Co3 2.7511(8) 2_575 Pt3 C7 1.743(15) . Pt3 C1 2.069(9) . Pt3 C4 2.281(16) . Pt3 C10 2.317(16) 2_575 Pt3 Co4 2.6989(15) . Pt3 Co6 2.7215(17) 2_575 Pt3 Pt2 2.7511(8) 2_575 Pt3 Co2 2.7511(8) 2_575 Co4 C3 1.736(13) . Co4 C2 1.810(13) . Co4 C4 1.815(15) . Co4 C1 1.961(9) . Co4 Co6 2.622(2) 2_575 Co4 Co5 2.631(2) 2_575 Co5 C12 1.769(13) . Co5 C13 1.820(13) . Co5 C8 1.836(15) . Co5 C1 1.977(9) 2_575 Co5 Co4 2.631(2) 2_575 Co5 Co6 2.638(2) . Co5 Co2 2.7008(16) 2_575 Co5 Pt2 2.7008(16) 2_575 Co6 C11 1.724(14) . Co6 C9 1.826(15) . Co6 C10 1.840(15) . Co6 C1 1.975(9) 2_575 Co6 Co4 2.622(2) 2_575 Co6 Co3 2.7216(17) 2_575 Co6 Pt3 2.7216(17) 2_575 C1 Co6 1.975(9) 2_575 C1 Co5 1.977(9) 2_575 C1 Co1 2.058(9) 2_575 C1 Pt1 2.058(9) 2_575 C2 O2 1.156(15) . C3 O3 1.117(15) . C4 O4 1.172(17) . C5 O5 1.103(14) . C6 O6 1.127(14) . C7 O7 1.143(16) . C8 O8 1.141(15) . C9 O9 1.136(16) . C10 O10 1.119(16) . C10 Co3 2.317(16) 2_575 C10 Pt3 2.317(16) 2_575 C11 O11 1.147(16) . C12 O12 1.127(14) . C13 O13 1.132(14) . C13 Co2 2.335(15) 2_575 C13 Pt2 2.335(15) 2_575 N1 C113 1.470(9) . N1 C109 1.471(10) . N1 C105 1.472(9) . N1 C101 1.495(9) . C101 C102 1.511(10) . C101 H10A 0.9700 . C101 H10B 0.9700 . C102 C103 1.516(10) . C102 H10C 0.9700 . C102 H10D 0.9700 . C103 C104 1.496(10) . C103 H10E 0.9700 . C103 H10F 0.9700 . C104 H10G 0.9600 . C104 H10H 0.9600 . C104 H10I 0.9600 . C105 C106 1.498(9) . C105 H10J 0.9700 . C105 H10K 0.9700 . C106 C107 1.507(10) . C106 H10L 0.9700 . C106 H10M 0.9700 . C107 C108 1.512(10) . C107 H10N 0.9700 . C107 H10O 0.9700 . C108 H10P 0.9600 . C108 H10Q 0.9600 . C108 H10R 0.9600 . C109 C110 1.489(10) . C109 H10S 0.9700 . C109 H10T 0.9700 . C110 C111 1.525(10) . C110 H11A 0.9700 . C110 H11B 0.9700 . C111 C112 1.512(10) . C111 H11C 0.9700 . C111 H11D 0.9700 . C112 H11E 0.9600 . C112 H11F 0.9600 . C112 H11G 0.9600 . C113 C114 1.525(10) . C113 H11H 0.9700 . C113 H11I 0.9700 . C114 C115 1.501(10) . C114 H11J 0.9700 . C114 H11K 0.9700 . C115 C116 1.521(10) . C115 H11L 0.9700 . C115 H11M 0.9700 . C116 H11N 0.9600 . C116 H11O 0.9600 . C116 H11P 0.9600 .