#------------------------------------------------------------------------------ #$Date: 2020-05-19 04:38:53 +0300 (Tue, 19 May 2020) $ #$Revision: 252160 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240552.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_7240552 loop_ _publ_author_name 'Suslonov, Vitalii V.' 'Eliseeva, Anastasiya A.' 'Novikov, Alexander S.' 'Ivanov, Daniil M.' 'Dubovtsev, Alexey Yu.' 'Bokach, Nadezhda A.' 'Kukushkin, Vadim Yu.' _publ_section_title ; Tetrachloroplatinate(II) Anion as a Square-planar Tecton for Crystal Engineering Involving Halogen Bonding ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00576B _journal_year 2020 _chemical_formula_moiety 'Cl4 Pt, C6 F4 I2, 2(C36 H30 N P2)' _chemical_formula_sum 'C78 H60 Cl4 F4 I2 N2 P4 Pt' _chemical_formula_weight 1815.85 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-02-21 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-03-10 deposited with the CCDC. 2020-05-18 downloaded from the CCDC. ; _cell_angle_alpha 109.418(4) _cell_angle_beta 92.227(4) _cell_angle_gamma 97.782(4) _cell_formula_units_Z 1 _cell_length_a 10.8208(5) _cell_length_b 12.0593(6) _cell_length_c 14.2648(7) _cell_measurement_reflns_used 6747 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.0710 _cell_measurement_theta_min 2.9630 _cell_volume 1732.36(15) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.2096 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.874 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -91.00 -66.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - -23.3621 -178.0000 -150.0000 25 #__ type_ start__ end____ width___ exp.time_ 2 omega -31.00 12.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - -23.3621 -93.0000 -4.0000 43 #__ type_ start__ end____ width___ exp.time_ 3 omega -59.00 11.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - -23.3621 93.0000 106.0000 70 #__ type_ start__ end____ width___ exp.time_ 4 omega -21.00 12.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - 24.2996 -99.0000 90.0000 33 #__ type_ start__ end____ width___ exp.time_ 5 omega 35.00 62.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - 24.2996 -99.0000 -90.0000 27 #__ type_ start__ end____ width___ exp.time_ 6 omega -45.00 36.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - 24.2996 -57.0000 -150.0000 81 #__ type_ start__ end____ width___ exp.time_ 7 omega 22.00 48.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - 24.2996 57.0000 -150.0000 26 #__ type_ start__ end____ width___ exp.time_ 8 omega 53.00 79.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - 24.2996 57.0000 -150.0000 26 #__ type_ start__ end____ width___ exp.time_ 9 omega -20.00 94.00 1.0000 3.6000 omega____ theta____ kappa____ phi______ frames - 24.2996 19.0000 30.0000 114 ; _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0331723000 _diffrn_orient_matrix_UB_12 0.0560110000 _diffrn_orient_matrix_UB_13 0.0308382000 _diffrn_orient_matrix_UB_21 0.0114528000 _diffrn_orient_matrix_UB_22 -0.0241724000 _diffrn_orient_matrix_UB_23 0.0379624000 _diffrn_orient_matrix_UB_31 0.0564007000 _diffrn_orient_matrix_UB_32 -0.0163282000 _diffrn_orient_matrix_UB_33 -0.0202507000 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_unetI/netI 0.0518 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.874 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 18135 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.874 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.412 _diffrn_reflns_theta_min 2.606 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 3.221 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74284 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.741 _exptl_crystal_description prism _exptl_crystal_F_000 890 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 1.599 _refine_diff_density_min -1.738 _refine_diff_density_rms 0.126 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 430 _refine_ls_number_reflns 10013 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0378 _refine_ls_R_factor_gt 0.0308 _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^)+(0.0227P)^2^+0.6586P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0663 _refine_ls_wR_factor_ref 0.0708 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8817 _reflns_number_total 10013 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00576b2.cif _cod_data_source_block PPN2PtCl4_14FIB _cod_database_code 7240552 _shelx_shelxl_version_number 2014/7 _chemical_oxdiff_formula 'C84 H60 P4 N2 Pt1 Cl4 I4 F8' _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. ; _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 28.98 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A) ; _shelx_res_file ; eaa028.res created by SHELXL-2014/7 TITL eaa028_a.res in P-1 REM Old TITL EAA028 in P-1 #2 REM SHELXT solution in P-1 REM R1 0.067, Rweak 0.007, Alpha 0.128, Orientation as input REM Formula found by SHELXT: C78 N2 F4 P4 Cl4 I2 Pt CELL 0.71073 10.8208 12.0593 14.2648 109.418 92.227 97.782 ZERR 1 0.0005 0.0006 0.0007 0.004 0.004 0.004 LATT 1 SFAC C H Cl F I N P Pt UNIT 78 60 4 4 2 2 4 1 L.S. 20 PLAN 20 TEMP -173(2) BOND $H list 4 fmap 2 acta REM REM REM WGHT 0.022700 0.658600 FVAR 0.37913 PT1 8 1.000000 1.000000 1.000000 10.50000 0.02024 0.00868 = 0.01154 0.00359 -0.00128 0.00013 CL1 3 0.917769 0.993235 0.847004 11.00000 0.03823 0.02428 = 0.01275 0.00395 -0.00320 0.01328 CL2 3 1.159800 0.899728 0.930489 11.00000 0.02684 0.02637 = 0.01911 0.00795 0.00383 0.00984 I1 5 0.981558 0.776125 0.678175 11.00000 0.01663 0.01459 = 0.01448 0.00381 0.00357 0.00207 F1 4 0.773794 0.551829 0.561070 11.00000 0.01122 0.02191 = 0.02993 0.00409 0.00625 0.00384 F2 4 0.788373 0.338930 0.429501 11.00000 0.01211 0.01854 = 0.02701 0.00255 0.00262 -0.00194 C1 1 0.992164 0.613560 0.568891 11.00000 0.01584 0.01591 = 0.01428 0.00624 0.00282 0.00333 C2 1 0.887290 0.527481 0.531568 11.00000 0.01308 0.01998 = 0.01601 0.00621 0.00404 0.00587 C3 1 0.894716 0.417135 0.464450 11.00000 0.01224 0.01815 = 0.01476 0.00627 0.00070 -0.00181 P1A 7 0.661641 0.342788 0.782470 11.00000 0.01060 0.01045 = 0.00992 0.00367 0.00052 0.00108 P2A 7 0.427977 0.310622 0.659689 11.00000 0.01029 0.01129 = 0.01141 0.00441 0.00093 0.00148 N1A 6 0.565358 0.371054 0.709725 11.00000 0.01081 0.01379 = 0.01317 0.00707 -0.00065 0.00007 C1A 1 0.752414 0.480181 0.862749 11.00000 0.01103 0.01127 = 0.01260 0.00347 0.00060 0.00073 C2A 1 0.777369 0.577219 0.829644 11.00000 0.01747 0.01698 = 0.01054 0.00581 0.00462 0.00321 AFIX 43 H2A 2 0.745221 0.571596 0.765021 11.00000 -1.20000 AFIX 0 C3A 1 0.849444 0.681636 0.892030 11.00000 0.02167 0.01572 = 0.01909 0.00748 0.00702 -0.00090 AFIX 43 H3A 2 0.865955 0.747986 0.870074 11.00000 -1.20000 AFIX 0 C4A 1 0.897709 0.690351 0.986096 11.00000 0.01891 0.01503 = 0.01705 0.00018 -0.00040 -0.00501 AFIX 43 H4A 2 0.947339 0.762254 1.028072 11.00000 -1.20000 AFIX 0 C5A 1 0.873634 0.594398 1.018858 11.00000 0.02077 0.02164 = 0.01578 0.00552 -0.00369 -0.00186 AFIX 43 H5A 2 0.906977 0.600579 1.083314 11.00000 -1.20000 AFIX 0 C6A 1 0.800770 0.488768 0.957853 11.00000 0.01887 0.01429 = 0.01501 0.00610 -0.00298 -0.00275 AFIX 43 H6A 2 0.783991 0.423042 0.980565 11.00000 -1.20000 AFIX 0 C7A 1 0.771222 0.254622 0.713262 11.00000 0.01242 0.01007 = 0.01696 0.00509 0.00267 0.00087 C8A 1 0.764087 0.223903 0.609769 11.00000 0.01547 0.02000 = 0.01704 0.00412 0.00099 0.00278 AFIX 43 H8A 2 0.698696 0.244943 0.575870 11.00000 -1.20000 AFIX 0 C9A 1 0.853194 0.162241 0.556246 11.00000 0.01949 0.02819 = 0.01674 0.00233 0.00614 0.00346 AFIX 43 H9A 2 0.848916 0.141304 0.485713 11.00000 -1.20000 AFIX 0 C10A 1 0.947893 0.131572 0.606004 11.00000 0.01804 0.01892 = 0.03244 0.00359 0.00995 0.00278 AFIX 43 H10A 2 1.008864 0.089743 0.569552 11.00000 -1.20000 AFIX 0 C11A 1 0.954213 0.161609 0.708832 11.00000 0.01418 0.02260 = 0.03304 0.01065 0.00221 0.00602 AFIX 43 H11A 2 1.019006 0.139457 0.742440 11.00000 -1.20000 AFIX 0 C12A 1 0.866898 0.223570 0.762822 11.00000 0.01615 0.02034 = 0.01952 0.00862 0.00334 0.00484 AFIX 43 H12A 2 0.872163 0.244854 0.833400 11.00000 -1.20000 AFIX 0 C13A 1 0.588464 0.272888 0.863965 11.00000 0.01184 0.01310 = 0.01196 0.00379 0.00005 0.00018 C14A 1 0.605102 0.161681 0.866078 11.00000 0.02579 0.01689 = 0.02038 0.00931 0.00700 0.00512 AFIX 43 H14A 2 0.661759 0.118546 0.824913 11.00000 -1.20000 AFIX 0 C15A 1 0.538953 0.113820 0.928299 11.00000 0.03873 0.02237 = 0.03594 0.02154 0.01422 0.00928 AFIX 43 H15A 2 0.550872 0.037915 0.930095 11.00000 -1.20000 AFIX 0 C16A 1 0.455330 0.175730 0.988119 11.00000 0.03414 0.02761 = 0.02304 0.01460 0.01120 0.00247 AFIX 43 H16A 2 0.409308 0.141598 1.029863 11.00000 -1.20000 AFIX 0 C17A 1 0.438852 0.286993 0.987094 11.00000 0.02046 0.02277 = 0.01519 0.00570 0.00494 0.00285 AFIX 43 H17A 2 0.381885 0.329606 1.028286 11.00000 -1.20000 AFIX 0 C18A 1 0.505592 0.335981 0.925899 11.00000 0.01862 0.01276 = 0.01267 0.00295 0.00237 0.00225 AFIX 43 H18A 2 0.495225 0.412926 0.925816 11.00000 -1.20000 AFIX 0 C19A 1 0.320623 0.412484 0.709678 11.00000 0.01457 0.01371 = 0.01316 0.00842 0.00231 0.00475 C20A 1 0.193445 0.382349 0.673777 11.00000 0.01493 0.01853 = 0.01985 0.00886 0.00165 0.00394 AFIX 43 H20A 2 0.163988 0.308992 0.621845 11.00000 -1.20000 AFIX 0 C21A 1 0.110960 0.460872 0.714935 11.00000 0.01776 0.02901 = 0.02729 0.01848 0.00633 0.01279 AFIX 43 H21A 2 0.024443 0.439857 0.692346 11.00000 -1.20000 AFIX 0 C22A 1 0.154437 0.570011 0.788994 11.00000 0.02678 0.02886 = 0.01998 0.01424 0.01031 0.01711 AFIX 43 H22A 2 0.097862 0.623685 0.816094 11.00000 -1.20000 AFIX 0 C23A 1 0.280168 0.600270 0.823121 11.00000 0.02995 0.01752 = 0.01492 0.00547 0.00755 0.00909 AFIX 43 H23A 2 0.309788 0.674927 0.873414 11.00000 -1.20000 AFIX 0 C24A 1 0.363205 0.521783 0.784044 11.00000 0.01926 0.01559 = 0.01549 0.00668 0.00282 0.00425 AFIX 43 H24A 2 0.449259 0.542708 0.808105 11.00000 -1.20000 AFIX 0 C25A 1 0.422409 0.280057 0.527034 11.00000 0.01297 0.01726 = 0.01236 0.00537 0.00103 0.00610 C26A 1 0.335320 0.188662 0.460941 11.00000 0.01489 0.02124 = 0.01761 0.00259 -0.00063 0.00503 AFIX 43 H26A 2 0.278138 0.140253 0.485569 11.00000 -1.20000 AFIX 0 C27A 1 0.332434 0.168612 0.358950 11.00000 0.02317 0.03466 = 0.01654 -0.00004 -0.00380 0.01469 AFIX 43 H27A 2 0.274082 0.105753 0.313776 11.00000 -1.20000 AFIX 0 C28A 1 0.414302 0.240029 0.323550 11.00000 0.03273 0.04276 = 0.01297 0.00924 0.00154 0.02233 AFIX 43 H28A 2 0.411506 0.226696 0.253957 11.00000 -1.20000 AFIX 0 C29A 1 0.500519 0.330980 0.388586 11.00000 0.02737 0.03061 = 0.01845 0.01481 0.00651 0.01347 AFIX 43 H29A 2 0.556326 0.380170 0.363685 11.00000 -1.20000 AFIX 0 C30A 1 0.505453 0.350386 0.490583 11.00000 0.01713 0.02253 = 0.01915 0.01011 0.00253 0.00780 AFIX 43 H30A 2 0.565734 0.411823 0.535173 11.00000 -1.20000 AFIX 0 C31A 1 0.372535 0.172297 0.676722 11.00000 0.01040 0.01211 = 0.01557 0.00507 -0.00029 0.00171 C32A 1 0.288776 0.164269 0.746971 11.00000 0.01218 0.01453 = 0.01884 0.00685 0.00205 0.00261 AFIX 43 H32A 2 0.251816 0.231476 0.782279 11.00000 -1.20000 AFIX 0 C33A 1 0.259508 0.058409 0.765242 11.00000 0.01445 0.01912 = 0.02606 0.01105 0.00155 -0.00012 AFIX 43 H33A 2 0.203533 0.053588 0.813924 11.00000 -1.20000 AFIX 0 C34A 1 0.311441 -0.040535 0.712887 11.00000 0.01900 0.01283 = 0.03123 0.01192 -0.00269 -0.00039 AFIX 43 H34A 2 0.290275 -0.113237 0.725154 11.00000 -1.20000 AFIX 0 C35A 1 0.394434 -0.033500 0.642474 11.00000 0.01598 0.01434 = 0.02182 0.00312 -0.00138 0.00543 AFIX 43 H35A 2 0.429655 -0.101609 0.606557 11.00000 -1.20000 AFIX 0 C36A 1 0.426059 0.071840 0.624359 11.00000 0.01420 0.01393 = 0.01854 0.00349 0.00156 0.00228 AFIX 43 H36A 2 0.483706 0.076554 0.576753 11.00000 -1.20000 AFIX 0 HKLF 4 REM eaa028_a.res in P-1 REM R1 = 0.0308 for 8817 Fo > 4sig(Fo) and 0.0378 for all 10013 data REM 430 parameters refined using 0 restraints END WGHT 0.0231 0.6950 REM Highest difference peak 1.599, deepest hole -1.738, 1-sigma level 0.126 Q1 1 1.0410 0.7774 0.7156 11.00000 0.05 1.60 Q2 1 0.9568 0.9329 0.9996 11.00000 0.05 1.53 Q3 1 0.9963 1.0646 1.0505 11.00000 0.05 1.33 Q4 1 1.0727 1.0014 1.0276 11.00000 0.05 1.27 Q5 1 1.0231 0.8404 0.6871 11.00000 0.05 1.16 Q6 1 0.9153 1.0001 1.0265 11.00000 0.05 1.16 Q7 1 0.9799 0.7176 0.6476 11.00000 0.05 1.09 Q8 1 0.9110 0.7830 0.6682 11.00000 0.05 0.73 Q9 1 0.9025 0.7601 0.6374 11.00000 0.05 0.58 Q10 1 1.0342 0.9151 1.0086 11.00000 0.05 0.57 Q11 1 1.1576 1.0171 1.0098 11.00000 0.05 0.57 Q12 1 0.7114 0.4168 0.8269 11.00000 0.05 0.55 Q13 1 0.9171 0.1963 0.7300 11.00000 0.05 0.55 Q14 1 1.2026 0.9381 1.0313 11.00000 0.05 0.54 Q15 1 0.8363 0.5443 0.9834 11.00000 0.05 0.54 Q16 1 0.8918 0.4651 0.5132 11.00000 0.05 0.53 Q17 1 0.4992 0.3354 0.4387 11.00000 0.05 0.53 Q18 1 1.0991 0.8190 0.9317 11.00000 0.05 0.52 Q19 1 0.7816 0.4801 0.9071 11.00000 0.05 0.51 Q20 1 0.8375 0.9770 0.8568 11.00000 0.05 0.51 ; _shelx_res_checksum 76645 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 1.0000 1.0000 1.0000 0.01374(4) Uani 1 2 d S T P . . Cl1 Cl 0.91777(8) 0.99323(7) 0.84700(5) 0.02502(17) Uani 1 1 d . . . . . Cl2 Cl 1.15980(7) 0.89973(7) 0.93049(5) 0.02345(16) Uani 1 1 d . . . . . I1 I 0.98156(2) 0.77613(2) 0.67817(2) 0.01550(5) Uani 1 1 d . . . . . F1 F 0.77379(15) 0.55183(16) 0.56107(13) 0.0220(4) Uani 1 1 d . . . . . F2 F 0.78837(15) 0.33893(16) 0.42950(13) 0.0209(4) Uani 1 1 d . . . . . C1 C 0.9922(3) 0.6136(3) 0.5689(2) 0.0149(6) Uani 1 1 d . . . . . C2 C 0.8873(3) 0.5275(3) 0.5316(2) 0.0159(6) Uani 1 1 d . . . . . C3 C 0.8947(3) 0.4171(3) 0.4645(2) 0.0153(6) Uani 1 1 d . . . . . P1A P 0.66164(6) 0.34279(6) 0.78247(5) 0.01034(13) Uani 1 1 d . . . . . P2A P 0.42798(6) 0.31062(6) 0.65969(5) 0.01088(14) Uani 1 1 d . . . . . N1A N 0.5654(2) 0.3711(2) 0.70973(16) 0.0122(5) Uani 1 1 d . . . . . C1A C 0.7524(2) 0.4802(2) 0.8627(2) 0.0119(5) Uani 1 1 d . . . . . C2A C 0.7774(3) 0.5772(3) 0.8296(2) 0.0146(6) Uani 1 1 d . . . . . H2A H 0.7452 0.5716 0.7650 0.017 Uiso 1 1 calc R . . . . C3A C 0.8494(3) 0.6816(3) 0.8920(2) 0.0187(6) Uani 1 1 d . . . . . H3A H 0.8660 0.7480 0.8701 0.022 Uiso 1 1 calc R . . . . C4A C 0.8977(3) 0.6904(3) 0.9861(2) 0.0191(6) Uani 1 1 d . . . . . H4A H 0.9473 0.7623 1.0281 0.023 Uiso 1 1 calc R . . . . C5A C 0.8736(3) 0.5944(3) 1.0189(2) 0.0203(6) Uani 1 1 d . . . . . H5A H 0.9070 0.6006 1.0833 0.024 Uiso 1 1 calc R . . . . C6A C 0.8008(3) 0.4888(3) 0.9579(2) 0.0164(6) Uani 1 1 d . . . . . H6A H 0.7840 0.4230 0.9806 0.020 Uiso 1 1 calc R . . . . C7A C 0.7712(2) 0.2546(2) 0.7133(2) 0.0131(5) Uani 1 1 d . . . . . C8A C 0.7641(3) 0.2239(3) 0.6098(2) 0.0181(6) Uani 1 1 d . . . . . H8A H 0.6987 0.2449 0.5759 0.022 Uiso 1 1 calc R . . . . C9A C 0.8532(3) 0.1622(3) 0.5562(2) 0.0227(7) Uani 1 1 d . . . . . H9A H 0.8489 0.1413 0.4857 0.027 Uiso 1 1 calc R . . . . C10A C 0.9479(3) 0.1316(3) 0.6060(2) 0.0242(7) Uani 1 1 d . . . . . H10A H 1.0089 0.0897 0.5696 0.029 Uiso 1 1 calc R . . . . C11A C 0.9542(3) 0.1616(3) 0.7088(2) 0.0227(7) Uani 1 1 d . . . . . H11A H 1.0190 0.1395 0.7424 0.027 Uiso 1 1 calc R . . . . C12A C 0.8669(3) 0.2236(3) 0.7628(2) 0.0180(6) Uani 1 1 d . . . . . H12A H 0.8722 0.2449 0.8334 0.022 Uiso 1 1 calc R . . . . C13A C 0.5885(2) 0.2729(3) 0.86396(19) 0.0126(5) Uani 1 1 d . . . . . C14A C 0.6051(3) 0.1617(3) 0.8661(2) 0.0200(6) Uani 1 1 d . . . . . H14A H 0.6618 0.1185 0.8249 0.024 Uiso 1 1 calc R . . . . C15A C 0.5390(3) 0.1138(3) 0.9283(3) 0.0287(8) Uani 1 1 d . . . . . H15A H 0.5509 0.0379 0.9301 0.034 Uiso 1 1 calc R . . . . C16A C 0.4553(3) 0.1757(3) 0.9881(2) 0.0267(7) Uani 1 1 d . . . . . H16A H 0.4093 0.1416 1.0299 0.032 Uiso 1 1 calc R . . . . C17A C 0.4389(3) 0.2870(3) 0.9871(2) 0.0196(6) Uani 1 1 d . . . . . H17A H 0.3819 0.3296 1.0283 0.024 Uiso 1 1 calc R . . . . C18A C 0.5056(3) 0.3360(3) 0.9259(2) 0.0150(6) Uani 1 1 d . . . . . H18A H 0.4952 0.4129 0.9258 0.018 Uiso 1 1 calc R . . . . C19A C 0.3206(3) 0.4125(3) 0.7097(2) 0.0126(5) Uani 1 1 d . . . . . C20A C 0.1934(3) 0.3823(3) 0.6738(2) 0.0171(6) Uani 1 1 d . . . . . H20A H 0.1640 0.3090 0.6218 0.020 Uiso 1 1 calc R . . . . C21A C 0.1110(3) 0.4609(3) 0.7149(2) 0.0214(7) Uani 1 1 d . . . . . H21A H 0.0244 0.4399 0.6923 0.026 Uiso 1 1 calc R . . . . C22A C 0.1544(3) 0.5700(3) 0.7890(2) 0.0222(7) Uani 1 1 d . . . . . H22A H 0.0979 0.6237 0.8161 0.027 Uiso 1 1 calc R . . . . C23A C 0.2802(3) 0.6003(3) 0.8231(2) 0.0201(6) Uani 1 1 d . . . . . H23A H 0.3098 0.6749 0.8734 0.024 Uiso 1 1 calc R . . . . C24A C 0.3632(3) 0.5218(3) 0.7840(2) 0.0162(6) Uani 1 1 d . . . . . H24A H 0.4493 0.5427 0.8081 0.019 Uiso 1 1 calc R . . . . C25A C 0.4224(3) 0.2801(3) 0.5270(2) 0.0138(5) Uani 1 1 d . . . . . C26A C 0.3353(3) 0.1887(3) 0.4609(2) 0.0188(6) Uani 1 1 d . . . . . H26A H 0.2781 0.1403 0.4856 0.023 Uiso 1 1 calc R . . . . C27A C 0.3324(3) 0.1686(3) 0.3589(2) 0.0262(8) Uani 1 1 d . . . . . H27A H 0.2741 0.1058 0.3138 0.031 Uiso 1 1 calc R . . . . C28A C 0.4143(3) 0.2400(3) 0.3236(2) 0.0280(8) Uani 1 1 d . . . . . H28A H 0.4115 0.2267 0.2540 0.034 Uiso 1 1 calc R . . . . C29A C 0.5005(3) 0.3310(3) 0.3886(2) 0.0228(7) Uani 1 1 d . . . . . H29A H 0.5563 0.3802 0.3637 0.027 Uiso 1 1 calc R . . . . C30A C 0.5055(3) 0.3504(3) 0.4906(2) 0.0184(6) Uani 1 1 d . . . . . H30A H 0.5657 0.4118 0.5352 0.022 Uiso 1 1 calc R . . . . C31A C 0.3725(2) 0.1723(2) 0.6767(2) 0.0127(5) Uani 1 1 d . . . . . C32A C 0.2888(3) 0.1643(3) 0.7470(2) 0.0148(6) Uani 1 1 d . . . . . H32A H 0.2518 0.2315 0.7823 0.018 Uiso 1 1 calc R . . . . C33A C 0.2595(3) 0.0584(3) 0.7652(2) 0.0193(6) Uani 1 1 d . . . . . H33A H 0.2035 0.0536 0.8139 0.023 Uiso 1 1 calc R . . . . C34A C 0.3114(3) -0.0405(3) 0.7129(2) 0.0203(6) Uani 1 1 d . . . . . H34A H 0.2903 -0.1132 0.7252 0.024 Uiso 1 1 calc R . . . . C35A C 0.3944(3) -0.0335(3) 0.6425(2) 0.0179(6) Uani 1 1 d . . . . . H35A H 0.4297 -0.1016 0.6066 0.022 Uiso 1 1 calc R . . . . C36A C 0.4261(3) 0.0718(3) 0.6244(2) 0.0161(6) Uani 1 1 d . . . . . H36A H 0.4837 0.0766 0.5768 0.019 Uiso 1 1 calc R . . . . 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 0.02024(8) 0.00868(7) 0.01154(8) 0.00359(5) -0.00128(5) 0.00013(6) Cl1 0.0382(4) 0.0243(4) 0.0127(3) 0.0039(3) -0.0032(3) 0.0133(3) Cl2 0.0268(4) 0.0264(4) 0.0191(4) 0.0080(3) 0.0038(3) 0.0098(3) I1 0.01663(9) 0.01459(9) 0.01448(9) 0.00381(7) 0.00357(7) 0.00207(7) F1 0.0112(8) 0.0219(10) 0.0299(10) 0.0041(8) 0.0062(7) 0.0038(7) F2 0.0121(8) 0.0185(9) 0.0270(10) 0.0025(7) 0.0026(7) -0.0019(7) C1 0.0158(14) 0.0159(14) 0.0143(13) 0.0062(11) 0.0028(10) 0.0033(11) C2 0.0131(13) 0.0200(15) 0.0160(14) 0.0062(11) 0.0040(10) 0.0059(11) C3 0.0122(13) 0.0182(15) 0.0148(14) 0.0063(11) 0.0007(10) -0.0018(11) P1A 0.0106(3) 0.0104(3) 0.0099(3) 0.0037(2) 0.0005(2) 0.0011(3) P2A 0.0103(3) 0.0113(3) 0.0114(3) 0.0044(3) 0.0009(2) 0.0015(3) N1A 0.0108(11) 0.0138(12) 0.0132(11) 0.0071(9) -0.0006(8) 0.0001(9) C1A 0.0110(12) 0.0113(13) 0.0126(13) 0.0035(10) 0.0006(9) 0.0007(10) C2A 0.0175(14) 0.0170(14) 0.0105(13) 0.0058(11) 0.0046(10) 0.0032(11) C3A 0.0217(15) 0.0157(15) 0.0191(15) 0.0075(12) 0.0070(11) -0.0009(12) C4A 0.0189(15) 0.0150(15) 0.0170(14) 0.0002(11) -0.0004(11) -0.0050(12) C5A 0.0208(15) 0.0216(16) 0.0158(14) 0.0055(12) -0.0037(11) -0.0019(12) C6A 0.0189(14) 0.0143(14) 0.0150(14) 0.0061(11) -0.0030(10) -0.0027(11) C7A 0.0124(13) 0.0101(13) 0.0170(14) 0.0051(10) 0.0027(10) 0.0009(10) C8A 0.0155(14) 0.0200(16) 0.0170(14) 0.0041(12) 0.0010(11) 0.0028(12) C9A 0.0195(15) 0.0282(18) 0.0167(15) 0.0023(13) 0.0061(11) 0.0035(13) C10A 0.0180(15) 0.0189(16) 0.0324(18) 0.0036(13) 0.0099(13) 0.0028(12) C11A 0.0142(14) 0.0226(17) 0.0330(18) 0.0106(14) 0.0022(12) 0.0060(12) C12A 0.0161(14) 0.0203(16) 0.0195(15) 0.0086(12) 0.0033(11) 0.0048(12) C13A 0.0118(13) 0.0131(13) 0.0120(13) 0.0038(10) 0.0000(9) 0.0002(10) C14A 0.0258(16) 0.0169(15) 0.0204(15) 0.0093(12) 0.0070(12) 0.0051(12) C15A 0.039(2) 0.0224(18) 0.036(2) 0.0215(15) 0.0142(15) 0.0093(15) C16A 0.0341(19) 0.0276(19) 0.0230(17) 0.0146(14) 0.0112(13) 0.0025(15) C17A 0.0205(15) 0.0228(16) 0.0152(14) 0.0057(12) 0.0049(11) 0.0029(12) C18A 0.0186(14) 0.0128(14) 0.0127(13) 0.0029(10) 0.0024(10) 0.0022(11) C19A 0.0146(13) 0.0137(14) 0.0132(13) 0.0084(10) 0.0023(10) 0.0048(11) C20A 0.0149(14) 0.0185(15) 0.0198(15) 0.0089(12) 0.0017(11) 0.0039(12) C21A 0.0178(15) 0.0290(18) 0.0273(17) 0.0185(14) 0.0063(12) 0.0128(13) C22A 0.0268(17) 0.0289(18) 0.0200(16) 0.0142(13) 0.0103(12) 0.0171(14) C23A 0.0299(17) 0.0175(15) 0.0149(14) 0.0055(11) 0.0075(12) 0.0091(13) C24A 0.0193(14) 0.0156(15) 0.0155(14) 0.0067(11) 0.0028(11) 0.0042(11) C25A 0.0130(13) 0.0173(14) 0.0124(13) 0.0054(11) 0.0010(10) 0.0061(11) C26A 0.0149(14) 0.0212(16) 0.0176(15) 0.0026(12) -0.0006(11) 0.0050(12) C27A 0.0232(16) 0.035(2) 0.0165(15) 0.0000(13) -0.0038(12) 0.0147(15) C28A 0.0327(19) 0.043(2) 0.0130(15) 0.0092(14) 0.0015(13) 0.0223(17) C29A 0.0274(17) 0.0306(19) 0.0184(15) 0.0148(13) 0.0065(12) 0.0135(14) C30A 0.0171(14) 0.0225(16) 0.0191(15) 0.0101(12) 0.0025(11) 0.0078(12) C31A 0.0104(12) 0.0121(13) 0.0156(13) 0.0051(10) -0.0003(10) 0.0017(10) C32A 0.0122(13) 0.0145(14) 0.0188(14) 0.0068(11) 0.0021(10) 0.0026(11) C33A 0.0144(14) 0.0191(16) 0.0261(16) 0.0111(12) 0.0016(11) -0.0001(12) C34A 0.0190(15) 0.0128(14) 0.0312(17) 0.0119(12) -0.0027(12) -0.0004(12) C35A 0.0160(14) 0.0143(14) 0.0218(15) 0.0031(11) -0.0014(11) 0.0054(11) C36A 0.0142(13) 0.0139(14) 0.0185(14) 0.0035(11) 0.0016(10) 0.0023(11) 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl1 Pt1 Cl1 180.0 . 2_777 ? Cl1 Pt1 Cl2 87.90(3) . 2_777 ? Cl1 Pt1 Cl2 92.10(3) . . ? Cl1 Pt1 Cl2 92.10(3) 2_777 2_777 ? Cl1 Pt1 Cl2 87.90(3) 2_777 . ? Cl2 Pt1 Cl2 180.0 . 2_777 ? C2 C1 I1 121.4(2) . . ? C3 C1 I1 121.7(2) 2_766 . ? C3 C1 C2 116.8(3) 2_766 . ? F1 C2 C1 119.7(3) . . ? F1 C2 C3 118.5(3) . . ? C3 C2 C1 121.8(3) . . ? F2 C3 C1 120.0(3) . 2_766 ? F2 C3 C2 118.5(2) . . ? C2 C3 C1 121.4(3) . 2_766 ? N1A P1A C1A 109.01(13) . . ? N1A P1A C7A 110.98(13) . . ? N1A P1A C13A 113.92(12) . . ? C1A P1A C7A 106.48(13) . . ? C1A P1A C13A 105.84(13) . . ? C13A P1A C7A 110.21(13) . . ? N1A P2A C19A 108.94(13) . . ? N1A P2A C25A 109.84(13) . . ? N1A P2A C31A 114.89(13) . . ? C19A P2A C25A 108.05(13) . . ? C31A P2A C19A 108.40(13) . . ? C31A P2A C25A 106.48(13) . . ? P1A N1A P2A 133.74(16) . . ? C2A C1A P1A 120.3(2) . . ? C2A C1A C6A 120.0(3) . . ? C6A C1A P1A 119.7(2) . . ? C1A C2A H2A 120.3 . . ? C3A C2A C1A 119.4(3) . . ? C3A C2A H2A 120.3 . . ? C2A C3A H3A 119.6 . . ? C4A C3A C2A 120.7(3) . . ? C4A C3A H3A 119.6 . . ? C3A C4A H4A 120.0 . . ? C5A C4A C3A 120.0(3) . . ? C5A C4A H4A 120.0 . . ? C4A C5A H5A 119.8 . . ? C4A C5A C6A 120.3(3) . . ? C6A C5A H5A 119.8 . . ? C1A C6A H6A 120.3 . . ? C5A C6A C1A 119.5(3) . . ? C5A C6A H6A 120.3 . . ? C8A C7A P1A 119.3(2) . . ? C12A C7A P1A 120.5(2) . . ? C12A C7A C8A 120.1(3) . . ? C7A C8A H8A 120.1 . . ? C9A C8A C7A 119.7(3) . . ? C9A C8A H8A 120.1 . . ? C8A C9A H9A 120.1 . . ? C10A C9A C8A 119.8(3) . . ? C10A C9A H9A 120.1 . . ? C9A C10A H10A 119.9 . . ? C9A C10A C11A 120.3(3) . . ? C11A C10A H10A 119.9 . . ? C10A C11A H11A 119.8 . . ? C12A C11A C10A 120.4(3) . . ? C12A C11A H11A 119.8 . . ? C7A C12A H12A 120.2 . . ? C11A C12A C7A 119.6(3) . . ? C11A C12A H12A 120.2 . . ? C14A C13A P1A 124.7(2) . . ? C14A C13A C18A 119.5(3) . . ? C18A C13A P1A 115.8(2) . . ? C13A C14A H14A 120.1 . . ? C15A C14A C13A 119.8(3) . . ? C15A C14A H14A 120.1 . . ? C14A C15A H15A 119.7 . . ? C14A C15A C16A 120.5(3) . . ? C16A C15A H15A 119.7 . . ? C15A C16A H16A 119.9 . . ? C17A C16A C15A 120.1(3) . . ? C17A C16A H16A 119.9 . . ? C16A C17A H17A 120.1 . . ? C18A C17A C16A 119.7(3) . . ? C18A C17A H17A 120.1 . . ? C13A C18A H18A 119.8 . . ? C17A C18A C13A 120.4(3) . . ? C17A C18A H18A 119.8 . . ? C20A C19A P2A 120.1(2) . . ? C24A C19A P2A 120.2(2) . . ? C24A C19A C20A 119.7(3) . . ? C19A C20A H20A 120.3 . . ? C21A C20A C19A 119.5(3) . . ? C21A C20A H20A 120.3 . . ? C20A C21A H21A 119.8 . . ? C20A C21A C22A 120.4(3) . . ? C22A C21A H21A 119.8 . . ? C21A C22A H22A 120.0 . . ? C23A C22A C21A 120.0(3) . . ? C23A C22A H22A 120.0 . . ? C22A C23A H23A 119.9 . . ? C22A C23A C24A 120.2(3) . . ? C24A C23A H23A 119.9 . . ? C19A C24A H24A 119.9 . . ? C23A C24A C19A 120.2(3) . . ? C23A C24A H24A 119.9 . . ? C26A C25A P2A 121.4(2) . . ? C30A C25A P2A 118.8(2) . . ? C30A C25A C26A 119.7(3) . . ? C25A C26A H26A 120.1 . . ? C27A C26A C25A 119.9(3) . . ? C27A C26A H26A 120.1 . . ? C26A C27A H27A 120.0 . . ? C28A C27A C26A 119.9(3) . . ? C28A C27A H27A 120.0 . . ? C27A C28A H28A 119.8 . . ? C27A C28A C29A 120.5(3) . . ? C29A C28A H28A 119.8 . . ? C28A C29A H29A 120.0 . . ? C28A C29A C30A 119.9(3) . . ? C30A C29A H29A 120.0 . . ? C25A C30A C29A 120.0(3) . . ? C25A C30A H30A 120.0 . . ? C29A C30A H30A 120.0 . . ? C32A C31A P2A 122.2(2) . . ? C32A C31A C36A 119.5(3) . . ? C36A C31A P2A 118.0(2) . . ? C31A C32A H32A 120.0 . . ? C33A C32A C31A 120.0(3) . . ? C33A C32A H32A 120.0 . . ? C32A C33A H33A 119.8 . . ? C32A C33A C34A 120.3(3) . . ? C34A C33A H33A 119.8 . . ? C33A C34A H34A 120.0 . . ? C33A C34A C35A 120.0(3) . . ? C35A C34A H34A 120.0 . . ? C34A C35A H35A 119.8 . . ? C36A C35A C34A 120.4(3) . . ? C36A C35A H35A 119.8 . . ? C31A C36A H36A 120.1 . . ? C35A C36A C31A 119.7(3) . . ? C35A C36A H36A 120.1 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 Cl1 2.2962(7) . ? Pt1 Cl1 2.2962(7) 2_777 ? Pt1 Cl2 2.3103(8) . ? Pt1 Cl2 2.3103(8) 2_777 ? I1 C1 2.081(3) . ? F1 C2 1.352(3) . ? F2 C3 1.346(3) . ? C1 C2 1.384(4) . ? C1 C3 1.383(4) 2_766 ? C2 C3 1.372(4) . ? C3 C1 1.383(4) 2_766 ? P1A N1A 1.589(2) . ? P1A C1A 1.798(3) . ? P1A C7A 1.802(3) . ? P1A C13A 1.798(3) . ? P2A N1A 1.590(2) . ? P2A C19A 1.799(3) . ? P2A C25A 1.800(3) . ? P2A C31A 1.792(3) . ? C1A C2A 1.399(4) . ? C1A C6A 1.401(4) . ? C2A H2A 0.9500 . ? C2A C3A 1.386(4) . ? C3A H3A 0.9500 . ? C3A C4A 1.386(4) . ? C4A H4A 0.9500 . ? C4A C5A 1.383(4) . ? C5A H5A 0.9500 . ? C5A C6A 1.393(4) . ? C6A H6A 0.9500 . ? C7A C8A 1.394(4) . ? C7A C12A 1.391(4) . ? C8A H8A 0.9500 . ? C8A C9A 1.393(4) . ? C9A H9A 0.9500 . ? C9A C10A 1.382(5) . ? C10A H10A 0.9500 . ? C10A C11A 1.386(5) . ? C11A H11A 0.9500 . ? C11A C12A 1.382(4) . ? C12A H12A 0.9500 . ? C13A C14A 1.387(4) . ? C13A C18A 1.401(4) . ? C14A H14A 0.9500 . ? C14A C15A 1.383(4) . ? C15A H15A 0.9500 . ? C15A C16A 1.387(5) . ? C16A H16A 0.9500 . ? C16A C17A 1.382(5) . ? C17A H17A 0.9500 . ? C17A C18A 1.382(4) . ? C18A H18A 0.9500 . ? C19A C20A 1.405(4) . ? C19A C24A 1.394(4) . ? C20A H20A 0.9500 . ? C20A C21A 1.392(4) . ? C21A H21A 0.9500 . ? C21A C22A 1.392(5) . ? C22A H22A 0.9500 . ? C22A C23A 1.385(4) . ? C23A H23A 0.9500 . ? C23A C24A 1.390(4) . ? C24A H24A 0.9500 . ? C25A C26A 1.397(4) . ? C25A C30A 1.386(4) . ? C26A H26A 0.9500 . ? C26A C27A 1.392(4) . ? C27A H27A 0.9500 . ? C27A C28A 1.378(5) . ? C28A H28A 0.9500 . ? C28A C29A 1.383(5) . ? C29A H29A 0.9500 . ? C29A C30A 1.392(4) . ? C30A H30A 0.9500 . ? C31A C32A 1.395(4) . ? C31A C36A 1.408(4) . ? C32A H32A 0.9500 . ? C32A C33A 1.384(4) . ? C33A H33A 0.9500 . ? C33A C34A 1.385(4) . ? C34A H34A 0.9500 . ? C34A C35A 1.389(4) . ? C35A H35A 0.9500 . ? C35A C36A 1.380(4) . ? C36A H36A 0.9500 . ?