#------------------------------------------------------------------------------ #$Date: 2022-07-03 17:11:05 +0100 (Sun, 03 Jul 2022) $ #$Revision: 276505 $ #$URL: svn://www.crystallography.net/cod/cif/3/00/03/3000396.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_3000396 loop_ _publ_author_name 'Vinci, Doriana' 'Chateigner, Daniel' _journal_name_full 'Personal communication to COD' _journal_year 2022 _chemical_formula_moiety 'C5.00 H15.00 Cl3 N2 O2 Pt1' _chemical_formula_sum 'C5 H15 Cl3 N2 O2 Pt' _chemical_formula_weight 436.63 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _cell_angle_alpha 90 _cell_angle_beta 108.5780(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.4485(4) _cell_length_b 13.0070(2) _cell_length_c 11.9676(2) _cell_measurement_reflns_used 0 _cell_measurement_temperature 293 _cell_measurement_theta_max 0 _cell_measurement_theta_min 0 _cell_volume 2574.55(8) _computing_cell_refinement 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 2001).' _computing_data_reduction 'CrysAlis, (Oxford Diffraction, 2002)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f & \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.058 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 61200 _diffrn_reflns_theta_full 29.542 _diffrn_reflns_theta_max 29.542 _diffrn_reflns_theta_min 1.992 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 11.499 _exptl_absorpt_correction_T_max 0.24 _exptl_absorpt_correction_T_min 0.00 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'DENZO/SCALEPACK (Otwinowski & Minor, 1997)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.253 _exptl_crystal_density_method 'not measured' _exptl_crystal_description lamellar _exptl_crystal_F_000 1632.000 _exptl_crystal_size_max 0.670 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.125 _refine_diff_density_max 1.61 _refine_diff_density_min -1.02 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.1248 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 291 _refine_ls_number_reflns 4981 _refine_ls_number_restraints 108 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_gt 0.0273 _refine_ls_shift/su_max 0.0040521 _refine_ls_shift/su_mean 0.0002131 _refine_ls_structure_factor_coef F _refine_ls_weighting_details ; _refine_ls_wR_factor_all 0.0519 _refine_ls_wR_factor_gt 0.0254 _refine_ls_wR_factor_ref 0.0246 _reflns_limit_h_max 22 _reflns_limit_h_min -24 _reflns_limit_k_max 18 _reflns_limit_k_min 0 _reflns_limit_l_max 16 _reflns_limit_l_min 0 _reflns_number_gt 5228 _reflns_number_total 7190 _reflns_threshold_expression I>2.0\s(I) _cod_original_sg_symbol_H-M 'P 1 21/c 1 ' _cod_original_formula_sum 'C5.00 H15.00 Cl3 N2 O2 Pt1' #BEGIN Tags that were not found in dictionaries: _iucr_refine_instructions_details_constraints BLOCK SCALE X'S, U'S EQUIV PART(1001, OCC) PART(1002, OCC) WEIGHT -1 PART(1002, OCC) EQUIV PART(2001, OCC) PART(2002, OCC) WEIGHT -1 PART(2002, OCC) RIDE C ( 100,X'S) H (1002,X'S) H (1003,X'S) H (1001,X'S) RIDE C ( 101,X'S) H (1012,X'S) H (1013,X'S) H (1011,X'S) RIDE C ( 30,X'S) H ( 301,X'S) H ( 303,X'S) H ( 302,X'S) RIDE C ( 31,X'S) H ( 313,X'S) H ( 312,X'S) H ( 311,X'S) RIDE C ( 50,X'S) H ( 501,X'S) H ( 502,X'S) H ( 503,X'S) RIDE C ( 51,X'S) H ( 512,X'S) H ( 511,X'S) H ( 513,X'S) RIDE O ( 1,X'S) H ( 1,X'S) RIDE O ( 2,X'S) H ( 2,X'S) RIDE O ( 3,X'S) H ( 3,X'S) RIDE O ( 4,X'S) H ( 4,X'S) RIDE N ( 1,X'S) H ( 10,X'S) H ( 11,X'S) H ( 12,X'S) RIDE N ( 2,X'S) H ( 20,X'S) RIDE N ( 3,X'S) H ( 30,X'S) H ( 32,X'S) H ( 31,X'S) RIDE N ( 4,X'S) H ( 40,X'S) RIDE C ( 40,X'S) H ( 403,X'S) H ( 402,X'S) H ( 401,X'S) RIDE C ( 41,X'S) H ( 413,X'S) H ( 412,X'S) H ( 411,X'S) RIDE C ( 80,X'S) H ( 803,X'S) H ( 802,X'S) H ( 801,X'S) RIDE C ( 81,X'S) H ( 813,X'S) H ( 812,X'S) H ( 811,X'S) RIDE C ( 90,X'S) H ( 903,X'S) H ( 902,X'S) H ( 901,X'S) RIDE C ( 91,X'S) H ( 913,X'S) H ( 912,X'S) H ( 911,X'S) END ; _refine_ls_weighting_scheme calc _cod_data_source_file aquo_complex.cif _cod_data_source_block aquo-platinum _cod_depositor_comments ;Releasing structure 3000396 into public domain as personal communication to COD. ; _cod_database_code 3000396 _cod_database_fobs_code 3000396 _iucr_refine_instructions_details_restraints ; SAME C(2) C(50) C(40) C(31) AND CONT C(2) C(51) C(41) C(30) SIMU C(2) C(50) C(40) C(31) AND CONT C(2) C(51) C(41) C(30) DELU C(2) C(50) C(40) C(31) AND CONT C(2) C(51) C(41) C(30) SAME C(7) C(91) C(80) C(100) AND CONT C(7) C(90) C(81) C(101) SIMU 0.002 C(7) C(91) C(80) C(100) AND CONT C(7) C(90) C(81) C(101) DELU 0.002 C(7) C(91) C(80) C(100) AND CONT C(7) C(90) C(81) C(101) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) END ; loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens H301 H 0.7107 0.0853 0.7909 0.1500 0.707(13) Uiso R . P 1 2 . H302 H 0.7653 0.0407 0.7205 0.1500 0.707(13) Uiso R . P 1 2 . H303 H 0.8047 0.0837 0.8494 0.1500 0.707(13) Uiso R . P 1 2 . H501 H 0.7830 0.0736 0.6304 0.0960 0.293(13) Uiso R . P 1 1 . H502 H 0.6983 0.0717 0.6490 0.0960 0.293(13) Uiso R . P 1 1 . H503 H 0.7146 0.1474 0.5575 0.0960 0.293(13) Uiso R . P 1 1 . H511 H 0.6584 0.1744 0.5976 0.1300 0.707(13) Uiso R . P 1 2 . H512 H 0.7320 0.1823 0.5495 0.1300 0.707(13) Uiso R . P 1 2 . H513 H 0.6971 0.2818 0.5893 0.1300 0.707(13) Uiso R . P 1 2 . H1001 H 0.5694 0.8265 0.9392 0.1210 0.45(3) Uiso R . P 2 1 . H1002 H 0.4976 0.7555 0.8690 0.1210 0.45(3) Uiso R . P 2 1 . H1003 H 0.4808 0.8691 0.8976 0.1211 0.45(3) Uiso R . P 2 1 . H1011 H 0.5349 0.7984 0.9166 0.1500 0.55(3) Uiso R . P 2 2 . H1012 H 0.4773 0.7377 0.8093 0.1499 0.55(3) Uiso R . P 2 2 . H1013 H 0.4473 0.8381 0.8531 0.1500 0.55(3) Uiso R . P 2 2 . H311 H 0.7956 0.0924 0.8625 0.1370 0.293(13) Uiso R . P 1 1 . H312 H 0.7113 0.1480 0.8456 0.1370 0.293(13) Uiso R . P 1 1 . H313 H 0.7940 0.2079 0.9057 0.1370 0.293(13) Uiso R . P 1 1 . H1 H 1.0611 0.2475 0.8513 0.0466 1.0000 Uiso R . . . . . H2 H 0.9495 0.1617 0.7645 0.0671 1.0000 Uiso R . . . . . H3 H 0.7605 0.7549 0.6444 0.0590 1.0000 Uiso R . . . . . H4 H 0.6830 0.8617 0.6786 0.1279 1.0000 Uiso R . . . . . H30 H 0.8863 0.6567 0.7968 0.0671 1.0000 Uiso R . . . . . H31 H 0.8893 0.6187 0.9110 0.0672 1.0000 Uiso R . . . . . H32 H 0.8548 0.5559 0.8081 0.0673 1.0000 Uiso R . . . . . H10 H 1.1261 0.3785 0.7239 0.0488 1.0000 Uiso R . . . . . H11 H 1.0814 0.4207 0.6099 0.0491 1.0000 Uiso R . . . . . H12 H 1.0926 0.4808 0.7142 0.0490 1.0000 Uiso R . . . . . H20 H 0.8356 0.3574 0.6988 0.0397 1.0000 Uiso R . . . . . H40 H 0.6161 0.7125 0.8445 0.0639 1.0000 Uiso R . . . . . C6 C 0.6083(4) 0.8252(6) 0.7529(7) 0.0614 1.0000 Uani . . . . . . C7 C 0.5302(3) 0.8704(5) 0.7647(6) 0.0884 1.0000 Uani D . . . . . C100 C 0.5182(14) 0.8244(18) 0.8776(17) 0.0881 0.45(3) Uani D . P 2 1 . C101 C 0.4931(12) 0.8047(13) 0.8419(18) 0.0888 0.55(3) Uani D . P 2 2 . C30 C 0.7615(6) 0.0921(7) 0.7764(11) 0.0997 0.707(13) Uani D . P 1 2 . C31 C 0.7668(14) 0.1575(19) 0.8462(12) 0.0893 0.293(13) Uani D . P 1 1 . C1 C 0.8507(3) 0.2197(4) 0.7286(4) 0.0322 1.0000 Uani . . . . . . C2 C 0.7661(2) 0.1967(4) 0.7290(5) 0.0440 1.0000 Uani D . . . . . C50 C 0.7380(13) 0.1148(15) 0.6325(17) 0.0649 0.293(13) Uani D . P 1 1 . C51 C 0.7080(5) 0.2098(9) 0.6048(7) 0.0852 0.707(13) Uani D . P 1 2 . Cl1 Cl 0.95976(9) 0.26987(11) 0.52719(11) 0.0431 1.0000 Uani . . . . . . Cl2 Cl 1.00656(9) 0.44702(10) 0.87589(11) 0.0396 1.0000 Uani . . . . . . Cl3 Cl 0.91099(9) 0.50243(10) 0.59741(12) 0.0401 1.0000 Uani . . . . . . Cl4 Cl 0.80992(9) 0.79329(12) 0.96859(12) 0.0452 1.0000 Uani . . . . . . Cl5 Cl 0.72940(13) 0.56390(14) 0.94751(18) 0.0675 1.0000 Uani . . . . . . Cl6 Cl 0.69225(13) 0.57279(17) 0.66060(17) 0.0761 1.0000 Uani . . . . . . O1 O 1.0373(2) 0.2336(2) 0.7841(3) 0.0319 1.0000 Uani . . . . . . O2 O 0.9019(2) 0.1444(3) 0.7495(4) 0.0446 1.0000 Uani . . . . . . O3 O 0.7681(2) 0.7885(3) 0.7043(3) 0.0396 1.0000 Uani . . . . . . O4 O 0.6394(3) 0.8777(5) 0.6864(6) 0.0851 1.0000 Uani . . . . . . N1 N 1.0847(3) 0.4179(3) 0.6852(4) 0.0327 1.0000 Uani . . . . . . N2 N 0.8725(2) 0.3114(3) 0.7099(4) 0.0338 1.0000 Uani . . . . . . N3 N 0.8605(3) 0.6196(4) 0.8356(5) 0.0450 1.0000 Uani . . . . . . N4 N 0.6419(3) 0.7438(5) 0.8057(5) 0.0539 1.0000 Uani . . . . . . Pt1 Pt 0.978876(11) 0.361791(13) 0.698116(15) 0.0239 1.0000 Uani . . . . . . Pt2 Pt 0.749535(13) 0.681564(17) 0.816439(19) 0.0360 1.0000 Uani . . . . . . C40 C 0.7073(13) 0.2879(14) 0.693(2) 0.0980 0.293(13) Uani D . P 1 1 . C41 C 0.7435(6) 0.2770(8) 0.8077(9) 0.0730 0.707(13) Uani D . P 1 2 . C80 C 0.5354(14) 0.9879(9) 0.778(3) 0.0894 0.45(3) Uani D . P 2 1 . C81 C 0.5551(11) 0.9757(11) 0.826(2) 0.0895 0.55(3) Uani D . P 2 2 . C90 C 0.4705(9) 0.882(2) 0.6423(10) 0.0902 0.55(3) Uani D . P 2 2 . C91 C 0.4614(8) 0.837(2) 0.6562(16) 0.0893 0.45(3) Uani D . P 2 1 . H403 H 0.6528 0.2631 0.6618 0.1490 0.293(13) Uiso R . P 1 1 . H402 H 0.7121 0.3298 0.7612 0.1490 0.293(13) Uiso R . P 1 1 . H401 H 0.7200 0.3284 0.6344 0.1490 0.293(13) Uiso R . P 1 1 . H413 H 0.6932 0.2582 0.8186 0.1098 0.707(13) Uiso R . P 1 2 . H412 H 0.7852 0.2802 0.8830 0.1099 0.707(13) Uiso R . P 1 2 . H411 H 0.7375 0.3431 0.7705 0.1100 0.707(13) Uiso R . P 1 2 . H803 H 0.4887 1.0134 0.7950 0.1410 0.45(3) Uiso R . P 2 1 . H802 H 0.5834 1.0109 0.8375 0.1410 0.45(3) Uiso R . P 2 1 . H801 H 0.5352 1.0132 0.7023 0.1410 0.45(3) Uiso R . P 2 1 . H813 H 0.5091 1.0036 0.8427 0.1569 0.55(3) Uiso R . P 2 2 . H812 H 0.5998 0.9704 0.8978 0.1569 0.55(3) Uiso R . P 2 2 . H811 H 0.5697 1.0195 0.7713 0.1570 0.55(3) Uiso R . P 2 2 . H903 H 0.4207 0.9077 0.6489 0.1759 0.55(3) Uiso R . P 2 2 . H902 H 0.4885 0.9262 0.5911 0.1758 0.55(3) Uiso R . P 2 2 . H901 H 0.4623 0.8135 0.6097 0.1760 0.55(3) Uiso R . P 2 2 . H913 H 0.4080 0.8690 0.6597 0.1430 0.45(3) Uiso R . P 2 1 . H912 H 0.4733 0.8580 0.5802 0.1430 0.45(3) Uiso R . P 2 1 . H911 H 0.4618 0.7583 0.6661 0.1430 0.45(3) Uiso R . P 2 1 . 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 C6 0.039(3) 0.071(5) 0.075(5) 0.001(4) 0.020(3) -0.003(3) C7 0.041(3) 0.098(4) 0.127(6) 0.003(4) 0.028(3) 0.005(3) C100 0.040(4) 0.099(5) 0.127(6) 0.002(4) 0.029(3) 0.005(3) C101 0.042(3) 0.099(5) 0.127(6) 0.002(4) 0.029(3) 0.003(3) C30 0.046(6) 0.067(7) 0.192(16) 0.052(9) 0.047(9) -0.001(6) C31 0.061(15) 0.15(3) 0.076(14) 0.006(16) 0.043(13) -0.044(17) C1 0.032(3) 0.034(2) 0.032(2) -0.0048(19) 0.011(2) 0.000(2) C2 0.028(3) 0.045(3) 0.059(3) -0.001(3) 0.014(2) -0.006(2) C50 0.045(13) 0.062(15) 0.084(16) -0.021(11) 0.015(12) -0.015(11) C51 0.027(5) 0.158(14) 0.064(6) -0.016(7) 0.004(4) -0.019(6) Cl1 0.0507(8) 0.0446(7) 0.0337(6) -0.0132(5) 0.0131(6) -0.0010(6) Cl2 0.0522(8) 0.0367(6) 0.0305(6) -0.0060(5) 0.0140(5) 0.0025(6) Cl3 0.0494(8) 0.0306(6) 0.0407(7) 0.0109(5) 0.0150(6) 0.0126(5) Cl4 0.0529(8) 0.0495(8) 0.0371(7) -0.0099(6) 0.0199(6) -0.0153(6) Cl5 0.0840(13) 0.0528(10) 0.0766(12) 0.0073(9) 0.0408(10) -0.0186(9) Cl6 0.0850(14) 0.0757(13) 0.0638(11) -0.0323(10) 0.0186(10) -0.0359(11) O1 0.0348(19) 0.0192(15) 0.047(2) 0.0029(14) 0.0203(16) 0.0060(13) O2 0.037(2) 0.0304(18) 0.071(3) 0.0008(19) 0.0237(19) -0.0008(16) O3 0.041(2) 0.047(2) 0.0339(19) -0.0017(16) 0.0159(17) -0.0047(17) O4 0.053(3) 0.087(4) 0.123(5) 0.041(4) 0.039(3) 0.021(3) N1 0.034(2) 0.026(2) 0.043(2) 0.0008(17) 0.0194(19) -0.0010(17) N2 0.026(2) 0.026(2) 0.049(3) 0.0038(18) 0.0120(19) 0.0041(16) N3 0.042(3) 0.038(3) 0.058(3) -0.002(2) 0.020(2) 0.001(2) N4 0.036(3) 0.059(3) 0.072(4) 0.003(3) 0.026(3) -0.013(2) Pt1 0.02677(8) 0.02050(7) 0.02544(8) 0.00057(7) 0.00965(6) 0.00181(7) Pt2 0.03468(11) 0.03756(11) 0.03782(11) -0.00574(8) 0.01428(8) -0.00892(8) C40 0.067(17) 0.070(16) 0.15(3) 0.015(19) 0.024(19) 0.014(12) C41 0.053(6) 0.090(8) 0.093(9) -0.026(7) 0.048(6) -0.004(6) C80 0.042(3) 0.098(5) 0.128(6) 0.002(4) 0.027(4) 0.006(3) C81 0.043(3) 0.098(5) 0.127(6) 0.003(4) 0.027(4) 0.006(3) C90 0.043(3) 0.099(5) 0.128(6) 0.003(4) 0.026(3) 0.005(3) C91 0.042(3) 0.098(5) 0.127(6) 0.004(4) 0.027(3) 0.004(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Pt -1.7033 8.3905 27.0059 1.5129 17.7639 8.8117 15.7131 0.4246 5.7837 38.6103 11.6883 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C7 . C6 . O4 . 114.5(7) yes C7 . C6 . N4 . 123.8(7) yes O4 . C6 . N4 . 121.7(6) yes C6 . C7 . C100 . 107.6(9) yes C6 . C7 . C80 . 111.6(9) yes C100 . C7 . C80 . 108.32(10) yes C6 . C7 . C91 . 107.2(7) yes C100 . C7 . C91 . 110.07(10) yes C80 . C7 . C91 . 112.02(10) yes C6 . C7 . C101 . 113.4(8) yes C6 . C7 . C81 . 105.1(8) yes C101 . C7 . C81 . 108.31(10) yes C6 . C7 . C90 . 107.9(7) yes C101 . C7 . C90 . 110.09(10) yes C81 . C7 . C90 . 112.03(10) yes C7 . C100 . H1001 . 107.9 no C7 . C100 . H1002 . 114.6 no H1001 . C100 . H1002 . 109.5 no C7 . C100 . H1003 . 106.0 no H1001 . C100 . H1003 . 109.3 no H1002 . C100 . H1003 . 109.3 no C7 . C101 . H1011 . 105.3 no C7 . C101 . H1012 . 112.3 no H1011 . C101 . H1012 . 109.6 no C7 . C101 . H1013 . 111.3 no H1011 . C101 . H1013 . 109.2 no H1012 . C101 . H1013 . 109.0 no H302 . C30 . H303 . 110.1 no H302 . C30 . H301 . 109.5 no H303 . C30 . H301 . 109.2 no H302 . C30 . C2 . 110.2 no H303 . C30 . C2 . 109.2 no H301 . C30 . C2 . 108.5 no H312 . C31 . H313 . 109.9 no H312 . C31 . H311 . 109.9 no H313 . C31 . H311 . 109.9 no H312 . C31 . C2 . 109.0 no H313 . C31 . C2 . 108.4 no H311 . C31 . C2 . 109.7 no C2 . C1 . O2 . 117.8(5) yes C2 . C1 . N2 . 121.7(5) yes O2 . C1 . N2 . 120.6(5) yes C1 . C2 . C31 . 110.9(9) yes C1 . C2 . C50 . 102.4(9) yes C31 . C2 . C50 . 112.11(10) yes C1 . C2 . C40 . 114.4(10) yes C31 . C2 . C40 . 109.40(10) yes C50 . C2 . C40 . 107.56(10) yes C1 . C2 . C30 . 110.8(5) yes C1 . C2 . C51 . 108.9(5) yes C30 . C2 . C51 . 112.12(10) yes C1 . C2 . C41 . 108.0(5) yes C30 . C2 . C41 . 109.37(10) yes C51 . C2 . C41 . 107.55(10) yes C2 . C50 . H502 . 109.3 no C2 . C50 . H501 . 109.9 no H502 . C50 . H501 . 109.2 no C2 . C50 . H503 . 109.7 no H502 . C50 . H503 . 109.4 no H501 . C50 . H503 . 109.3 no C2 . C51 . H513 . 109.1 no C2 . C51 . H511 . 109.6 no H513 . C51 . H511 . 109.4 no C2 . C51 . H512 . 109.3 no H513 . C51 . H512 . 109.5 no H511 . C51 . H512 . 109.8 no H1 . O1 . Pt1 . 109.7 no C1 . O2 . H2 . 114.9 no H3 . O3 . Pt2 . 101.5 no C6 . O4 . H4 . 121.4 no H10 . N1 . H11 . 109.4 no H10 . N1 . H12 . 109.3 no H11 . N1 . H12 . 108.3 no H10 . N1 . Pt1 . 111.1 no H11 . N1 . Pt1 . 109.0 no H12 . N1 . Pt1 . 109.6 no H20 . N2 . C1 . 115.1 no H20 . N2 . Pt1 . 115.1 no C1 . N2 . Pt1 . 129.8(4) yes H30 . N3 . H32 . 109.3 no H30 . N3 . H31 . 108.9 no H32 . N3 . H31 . 109.2 no H30 . N3 . Pt2 . 110.4 no H32 . N3 . Pt2 . 109.8 no H31 . N3 . Pt2 . 109.3 no H40 . N4 . C6 . 115.3 no H40 . N4 . Pt2 . 114.9 no C6 . N4 . Pt2 . 129.7(5) yes O1 . Pt1 . N1 . 90.71(15) yes O1 . Pt1 . N2 . 91.24(15) yes N1 . Pt1 . N2 . 177.93(17) yes O1 . Pt1 . Cl2 . 90.18(11) yes N1 . Pt1 . Cl2 . 88.23(13) yes N2 . Pt1 . Cl2 . 91.08(13) yes O1 . Pt1 . Cl3 . 178.31(11) yes N1 . Pt1 . Cl3 . 90.16(13) yes N2 . Pt1 . Cl3 . 87.90(12) yes Cl2 . Pt1 . Cl3 . 91.29(5) yes O1 . Pt1 . Cl1 . 86.10(11) yes N1 . Pt1 . Cl1 . 89.83(13) yes N2 . Pt1 . Cl1 . 90.98(13) yes Cl2 . Pt1 . Cl1 . 175.78(5) yes Cl3 . Pt1 . Cl1 . 92.46(5) yes N3 . Pt2 . O3 . 89.96(18) yes N3 . Pt2 . N4 . 177.4(2) yes O3 . Pt2 . N4 . 91.4(2) yes N3 . Pt2 . Cl4 . 88.97(15) yes O3 . Pt2 . Cl4 . 87.76(11) yes N4 . Pt2 . Cl4 . 88.81(17) yes N3 . Pt2 . Cl6 . 89.97(15) yes O3 . Pt2 . Cl6 . 90.31(12) yes N4 . Pt2 . Cl6 . 92.29(18) yes Cl4 . Pt2 . Cl6 . 177.80(6) yes N3 . Pt2 . Cl5 . 90.34(15) yes O3 . Pt2 . Cl5 . 178.38(12) yes N4 . Pt2 . Cl5 . 88.23(17) yes Cl4 . Pt2 . Cl5 . 90.66(6) yes Cl6 . Pt2 . Cl5 . 91.28(8) yes C2 . C40 . H403 . 109.8 no C2 . C40 . H402 . 109.4 no H403 . C40 . H402 . 109.2 no C2 . C40 . H401 . 109.8 no H403 . C40 . H401 . 109.2 no H402 . C40 . H401 . 109.4 no C2 . C41 . H413 . 109.5 no C2 . C41 . H412 . 109.7 no H413 . C41 . H412 . 109.7 no C2 . C41 . H411 . 109.6 no H413 . C41 . H411 . 108.9 no H412 . C41 . H411 . 109.5 no C7 . C80 . H803 . 109.9 no C7 . C80 . H802 . 113.3 no H803 . C80 . H802 . 109.4 no C7 . C80 . H801 . 105.2 no H803 . C80 . H801 . 109.5 no H802 . C80 . H801 . 109.5 no C7 . C81 . H813 . 107.8 no C7 . C81 . H812 . 112.6 no H813 . C81 . H812 . 109.5 no C7 . C81 . H811 . 107.3 no H813 . C81 . H811 . 109.9 no H812 . C81 . H811 . 109.7 no C7 . C90 . H903 . 108.5 no C7 . C90 . H902 . 114.3 no H903 . C90 . H902 . 109.3 no C7 . C90 . H901 . 105.6 no H903 . C90 . H901 . 109.6 no H902 . C90 . H901 . 109.4 no C7 . C91 . H913 . 109.1 no C7 . C91 . H912 . 110.5 no H913 . C91 . H912 . 111.5 no C7 . C91 . H911 . 102.1 no H913 . C91 . H911 . 111.6 no H912 . C91 . H911 . 111.6 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag H301 . C30 . 0.959 no H302 . C30 . 0.963 no H303 . C30 . 0.961 no H501 . C50 . 0.959 no H502 . C50 . 0.960 no H503 . C50 . 0.958 no H511 . C51 . 0.959 no H512 . C51 . 0.958 no H513 . C51 . 0.961 no H1001 . C100 . 0.961 no H1002 . C100 . 0.959 no H1003 . C100 . 0.959 no H1011 . C101 . 0.961 no H1012 . C101 . 0.960 no H1013 . C101 . 0.955 no H311 . C31 . 0.971 no H312 . C31 . 0.974 no H313 . C31 . 0.973 no H1 . O1 . 0.799 no H2 . O2 . 0.822 no H3 . O3 . 0.813 no H4 . O4 . 0.822 no H30 . N3 . 0.885 no H31 . N3 . 0.883 no H32 . N3 . 0.885 no H10 . N1 . 0.887 no H11 . N1 . 0.885 no H12 . N1 . 0.882 no H20 . N2 . 0.858 no H40 . N4 . 0.848 no C6 . C7 . 1.531(8) yes C6 . O4 . 1.294(9) yes C6 . N4 . 1.276(9) yes C7 . C100 . 1.552(9) yes C7 . C80 . 1.536(9) yes C7 . C91 . 1.524(9) yes C7 . C101 . 1.544(9) yes C7 . C81 . 1.548(9) yes C7 . C90 . 1.510(9) yes C30 . C2 . 1.486(8) yes C31 . C2 . 1.489(9) yes C1 . C2 . 1.509(6) yes C1 . O2 . 1.295(6) yes C1 . N2 . 1.293(6) yes C2 . C50 . 1.532(9) yes C2 . C40 . 1.537(9) yes C2 . C51 . 1.518(8) yes C2 . C41 . 1.540(8) yes Cl1 . Pt1 . 2.3000(12) yes Cl2 . Pt1 . 2.3095(12) yes Cl3 . Pt1 . 2.3005(12) yes Cl4 . Pt2 . 2.3055(13) yes Cl5 . Pt2 . 2.2973(17) yes Cl6 . Pt2 . 2.3003(17) yes O1 . Pt1 . 2.052(3) yes O3 . Pt2 . 2.029(4) yes N1 . Pt1 . 2.036(4) yes N2 . Pt1 . 2.016(4) yes N3 . Pt2 . 2.041(5) yes N4 . Pt2 . 2.011(5) yes C40 . H403 . 0.961 no C40 . H402 . 0.960 no C40 . H401 . 0.959 no C41 . H413 . 0.960 no C41 . H412 . 0.962 no C41 . H411 . 0.958 no C80 . H803 . 0.960 no C80 . H802 . 0.960 no C80 . H801 . 0.961 no C81 . H813 . 0.959 no C81 . H812 . 0.962 no C81 . H811 . 0.961 no C90 . H903 . 0.960 no C90 . H902 . 0.964 no C90 . H901 . 0.963 no C91 . H913 . 1.033 no C91 . H912 . 1.033 no C91 . H911 . 1.031 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag O2 . H2 . O1 . 163.16(16) 0.822 1.746 2.54(2) yes O4 . H4 . O3 . 154.6(2) 0.822 1.707 2.48(2) yes N3 . H30 . O1 3_756 172.07(16) 0.885 2.132 3.01(2) yes N1 . H10 . O3 3_746 171.56(15) 0.887 2.122 3.00(2) yes N1 . H12 . O2 3_756 168.67(16) 0.882 2.168 3.04(2) yes C40 . H403 . C101 3_646 141.4(6) 0.961 2.589 3.39(2) yes