# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '8000_web_deposit_cif_file_0_AtsushiKobayashi_1320378298.MPt-nH2O.cif' _audit_creation_date 2011-04-01 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Atsushi Kobayashi' _publ_contact_author_email akoba@sci.hokudai.ac.jp _publ_contact_author_fax +81-11-706-3447 _publ_contact_author_phone +81-11-706-3819 _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category FA _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Systematic Structural Control of Multichromic Platinum(II)-Diimine Complexes Ranging from Ionic Solid to Coordination Polymer ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Atsushi Kobayashi' ; Division of Chemistry, Faculty of Science, Hokkaido University ; ; North-10 West-8, Kita-ku, Sapporo 060-0810, Japan ; 'Hirofumi Hara' '' '' 'Tsubasa Yonemura' '' '' 'Ho-Chol Chang' '' '' 'Masako Kato' '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data___MgPt-9H2O _database_code_depnum_ccdc_archive 'CCDC 829255' #TrackingRef '8000_web_deposit_cif_file_0_AtsushiKobayashi_1320378298.MPt-nH2O.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H24 Mg N4 O13 Pt ' _chemical_formula_moiety 'C14 H24 Mg N4 O13 Pt ' _chemical_formula_weight 675.76 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 6.924(4) _cell_length_b 13.689(8) _cell_length_c 13.933(7) _cell_angle_alpha 114.208(5) _cell_angle_beta 95.815(4) _cell_angle_gamma 104.400(4) _cell_volume 1135.4(10) _cell_formula_units_Z 2 _cell_measurement_reflns_used 3059 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.977 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 660.00 _exptl_absorpt_coefficient_mu 6.254 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 1.000 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 9040 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.981 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_ambient_temperature 173.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The highest residual electron density is observed near the C7 atom. ; _reflns_number_total 5085 _reflns_number_gt 4310 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0518 _refine_ls_wR_factor_ref 0.1549 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5085 _refine_ls_number_parameters 299 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0806P)^2^+5.3501P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 5.37 _refine_diff_density_min -2.18 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Mg Mg 0.049 0.036 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.71794(5) 1.00328(3) 1.09336(2) 0.01703(13) Uani 1.00 1 d . . . Mg(1) Mg 0.4849(4) 0.3013(2) 0.5579(2) 0.0190(6) Uani 1.00 1 d . . . O(1) O 0.5015(10) 0.4679(5) 0.6542(5) 0.0202(13) Uani 1.00 1 d . . . O(2) O 0.7609(9) 0.5716(5) 0.6167(5) 0.0209(13) Uani 1.00 1 d . . . O(3) O 0.8638(12) 1.0542(6) 0.6271(5) 0.0319(16) Uani 1.00 1 d . . . O(4) O 0.9853(11) 1.2407(5) 0.7403(5) 0.0293(15) Uani 1.00 1 d . . . O(5) O 0.4844(11) 0.1405(5) 0.4605(6) 0.0332(16) Uani 1.00 1 d . . . O(6) O 0.1955(10) 0.2721(6) 0.4706(5) 0.0278(15) Uani 1.00 1 d . . . O(7) O 0.6191(10) 0.3592(5) 0.4566(5) 0.0230(13) Uani 1.00 1 d . . . O(8) O 0.7754(10) 0.3344(6) 0.6441(6) 0.0334(17) Uani 1.00 1 d . . . O(9) O 0.3450(12) 0.2485(7) 0.6610(7) 0.0392(19) Uani 1.00 1 d . . . O(10) O 0.8615(10) 1.1061(5) 1.4592(5) 0.0237(13) Uani 1.00 1 d . . . O(11) O 0.8796(12) 1.4931(7) 1.3187(8) 0.047(2) Uani 1.00 1 d . . . O(12) O 0.948(2) 1.4441(12) 1.1074(12) 0.112(5) Uani 1.00 1 d . . . O(13) O 0.671(2) 1.602(2) 1.0950(17) 0.161(9) Uani 1.00 1 d . . . N(1) N 0.6756(11) 0.8525(6) 0.9626(5) 0.0154(14) Uani 1.00 1 d . . . N(2) N 0.7964(10) 1.0601(6) 0.9824(5) 0.0129(13) Uani 1.00 1 d . . . N(3) N 0.6151(14) 0.8980(7) 1.2471(7) 0.0306(19) Uani 1.00 1 d . . . N(4) N 0.7876(14) 1.2413(7) 1.2791(7) 0.0306(19) Uani 1.00 1 d . . . C(1) C 0.6130(14) 0.7493(8) 0.9570(7) 0.0234(19) Uani 1.00 1 d . . . C(2) C 0.5928(15) 0.6532(8) 0.8651(7) 0.0232(19) Uani 1.00 1 d . . . C(3) C 0.6486(13) 0.6620(7) 0.7753(6) 0.0184(17) Uani 1.00 1 d . . . C(4) C 0.7150(12) 0.7686(7) 0.7795(6) 0.0177(17) Uani 1.00 1 d . . . C(5) C 0.7217(13) 0.8613(7) 0.8727(6) 0.0166(16) Uani 1.00 1 d . . . C(6) C 0.7821(12) 0.9772(7) 0.8837(7) 0.0175(17) Uani 1.00 1 d . . . C(7) C 0.8231(12) 1.0009(7) 0.7975(6) 0.0143(15) Uani 1.00 1 d . . . C(8) C 0.8724(14) 1.1121(8) 0.8140(8) 0.0225(19) Uani 1.00 1 d . . . C(9) C 0.8902(14) 1.1962(7) 0.9162(7) 0.0214(18) Uani 1.00 1 d . . . C(10) C 0.8479(14) 1.1678(8) 0.9982(8) 0.0238(19) Uani 1.00 1 d . . . C(11) C 0.6360(14) 0.5586(7) 0.6720(7) 0.0192(17) Uani 1.00 1 d . . . C(12) C 0.9078(14) 1.1346(8) 0.7189(7) 0.0215(18) Uani 1.00 1 d . . . C(13) C 0.6475(13) 0.9364(7) 1.1906(6) 0.0175(17) Uani 1.00 1 d . . . C(14) C 0.7598(14) 1.1529(8) 1.2122(7) 0.0204(18) Uani 1.00 1 d . . . H(1) H 0.5812 0.7423 1.0191 0.028 Uiso 1.00 1 c R . . H(2) H 0.5410 0.5811 0.8630 0.028 Uiso 1.00 1 c R . . H(3) H 0.7550 0.7775 0.7196 0.021 Uiso 1.00 1 c R . . H(4) H 0.8173 0.9420 0.7293 0.017 Uiso 1.00 1 c R . . H(5) H 0.9315 1.2732 0.9300 0.026 Uiso 1.00 1 c R . . H(6) H 0.8554 1.2259 1.0673 0.029 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.0181(2) 0.0192(2) 0.01454(19) 0.00779(14) 0.00470(13) 0.00708(15) Mg(1) 0.0197(15) 0.0167(15) 0.0214(15) 0.0040(12) 0.0050(12) 0.0104(13) O(1) 0.026(3) 0.013(3) 0.022(3) 0.008(2) 0.010(2) 0.008(2) O(2) 0.021(3) 0.017(3) 0.024(3) 0.006(2) 0.012(2) 0.008(2) O(3) 0.046(4) 0.032(4) 0.023(3) 0.009(3) 0.011(3) 0.019(3) O(4) 0.043(4) 0.018(3) 0.031(3) 0.010(3) 0.008(3) 0.014(3) O(5) 0.029(3) 0.012(3) 0.044(4) 0.004(2) 0.001(3) 0.003(3) O(6) 0.023(3) 0.030(3) 0.033(3) 0.001(3) -0.001(2) 0.022(3) O(7) 0.028(3) 0.021(3) 0.024(3) 0.009(2) 0.011(2) 0.011(2) O(8) 0.022(3) 0.033(4) 0.049(4) 0.002(3) -0.002(3) 0.028(3) O(9) 0.033(4) 0.047(5) 0.062(5) 0.018(3) 0.022(3) 0.042(4) O(10) 0.027(3) 0.022(3) 0.019(3) 0.005(2) 0.005(2) 0.007(2) O(11) 0.035(4) 0.033(4) 0.091(7) 0.017(3) 0.024(4) 0.038(5) O(12) 0.126(13) 0.066(9) 0.096(10) 0.042(9) 0.014(9) -0.013(7) O(13) 0.100(12) 0.25(2) 0.184(19) 0.022(14) 0.022(12) 0.16(2) N(1) 0.014(3) 0.019(3) 0.016(3) 0.008(2) 0.004(2) 0.009(3) N(2) 0.014(3) 0.014(3) 0.011(3) 0.003(2) 0.007(2) 0.006(2) N(3) 0.038(5) 0.028(4) 0.026(4) 0.010(4) 0.007(3) 0.013(4) N(4) 0.030(4) 0.029(5) 0.028(4) 0.006(3) 0.012(3) 0.008(4) C(1) 0.025(4) 0.033(5) 0.019(4) 0.009(4) 0.008(3) 0.017(4) C(2) 0.029(5) 0.022(4) 0.023(4) 0.008(4) 0.009(3) 0.014(4) C(3) 0.022(4) 0.018(4) 0.016(4) 0.011(3) 0.003(3) 0.007(3) C(4) 0.015(4) 0.023(4) 0.015(4) 0.004(3) 0.001(3) 0.010(3) C(5) 0.017(4) 0.021(4) 0.013(3) 0.005(3) 0.001(3) 0.009(3) C(6) 0.018(4) 0.020(4) 0.019(4) 0.008(3) 0.003(3) 0.013(3) C(7) 0.015(3) 0.017(4) 0.009(3) 0.005(3) 0.006(2) 0.003(3) C(8) 0.021(4) 0.022(4) 0.028(4) 0.009(3) 0.005(3) 0.013(4) C(9) 0.026(4) 0.012(4) 0.026(4) 0.005(3) 0.004(3) 0.010(3) C(10) 0.025(4) 0.025(5) 0.024(4) 0.008(4) 0.008(3) 0.012(4) C(11) 0.021(4) 0.019(4) 0.017(4) 0.012(3) 0.002(3) 0.006(3) C(12) 0.026(4) 0.020(4) 0.022(4) 0.006(3) 0.005(3) 0.014(4) C(13) 0.020(4) 0.015(4) 0.012(3) 0.003(3) 0.001(3) 0.002(3) C(14) 0.019(4) 0.022(4) 0.016(4) 0.011(3) 0.009(3) 0.001(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) N(1) 2.043(6) yes . . Pt(1) N(2) 2.058(9) yes . . Pt(1) C(13) 1.960(11) yes . . Pt(1) C(14) 1.961(8) yes . . Mg(1) O(1) 2.084(7) yes . . Mg(1) O(5) 2.057(7) yes . . Mg(1) O(6) 2.089(8) yes . . Mg(1) O(7) 2.074(9) yes . . Mg(1) O(8) 2.075(8) yes . . Mg(1) O(9) 2.076(11) yes . . O(1) C(11) 1.262(11) yes . . O(2) C(11) 1.243(12) yes . . O(3) C(12) 1.241(10) yes . . O(4) C(12) 1.308(13) yes . . N(1) C(1) 1.336(15) yes . . N(1) C(5) 1.368(13) yes . . N(2) C(6) 1.351(10) yes . . N(2) C(10) 1.344(14) yes . . N(3) C(13) 1.124(16) yes . . N(4) C(14) 1.137(12) yes . . C(1) C(2) 1.371(12) yes . . C(2) C(3) 1.389(15) yes . . C(3) C(4) 1.391(15) yes . . C(3) C(11) 1.525(11) yes . . C(4) C(5) 1.380(11) yes . . C(5) C(6) 1.475(15) yes . . C(6) C(7) 1.404(15) yes . . C(7) C(8) 1.388(15) yes . . C(8) C(9) 1.384(12) yes . . C(8) C(12) 1.508(17) yes . . C(9) C(10) 1.385(17) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(10) H(6) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Pt(1) N(2) 80.2(3) yes . . . N(1) Pt(1) C(13) 94.9(3) yes . . . N(1) Pt(1) C(14) 176.1(4) yes . . . N(2) Pt(1) C(13) 174.8(3) yes . . . N(2) Pt(1) C(14) 95.9(3) yes . . . C(13) Pt(1) C(14) 89.0(4) yes . . . O(1) Mg(1) O(5) 176.6(3) yes . . . O(1) Mg(1) O(6) 89.8(3) yes . . . O(1) Mg(1) O(7) 86.8(3) yes . . . O(1) Mg(1) O(8) 89.2(3) yes . . . O(1) Mg(1) O(9) 91.2(3) yes . . . O(5) Mg(1) O(6) 92.1(3) yes . . . O(5) Mg(1) O(7) 90.4(3) yes . . . O(5) Mg(1) O(8) 88.9(3) yes . . . O(5) Mg(1) O(9) 91.7(3) yes . . . O(6) Mg(1) O(7) 89.8(3) yes . . . O(6) Mg(1) O(8) 178.4(4) yes . . . O(6) Mg(1) O(9) 89.0(3) yes . . . O(7) Mg(1) O(8) 89.0(3) yes . . . O(7) Mg(1) O(9) 177.7(4) yes . . . O(8) Mg(1) O(9) 92.2(3) yes . . . Mg(1) O(1) C(11) 129.2(6) yes . . . Pt(1) N(1) C(1) 127.3(7) yes . . . Pt(1) N(1) C(5) 114.6(6) yes . . . C(1) N(1) C(5) 118.0(7) yes . . . Pt(1) N(2) C(6) 114.2(7) yes . . . Pt(1) N(2) C(10) 126.4(6) yes . . . C(6) N(2) C(10) 119.3(9) yes . . . N(1) C(1) C(2) 122.6(10) yes . . . C(1) C(2) C(3) 119.6(10) yes . . . C(2) C(3) C(4) 118.7(8) yes . . . C(2) C(3) C(11) 122.1(9) yes . . . C(4) C(3) C(11) 119.2(9) yes . . . C(3) C(4) C(5) 118.6(9) yes . . . N(1) C(5) C(4) 122.3(9) yes . . . N(1) C(5) C(6) 114.9(7) yes . . . C(4) C(5) C(6) 122.7(9) yes . . . N(2) C(6) C(5) 115.9(9) yes . . . N(2) C(6) C(7) 121.6(9) yes . . . C(5) C(6) C(7) 122.5(7) yes . . . C(6) C(7) C(8) 118.7(7) yes . . . C(7) C(8) C(9) 118.8(11) yes . . . C(7) C(8) C(12) 117.6(7) yes . . . C(9) C(8) C(12) 123.6(10) yes . . . C(8) C(9) C(10) 119.9(10) yes . . . N(2) C(10) C(9) 121.6(8) yes . . . O(1) C(11) O(2) 127.3(8) yes . . . O(1) C(11) C(3) 115.4(8) yes . . . O(2) C(11) C(3) 117.2(7) yes . . . O(3) C(12) O(4) 124.2(11) yes . . . O(3) C(12) C(8) 119.7(9) yes . . . O(4) C(12) C(8) 116.2(7) yes . . . Pt(1) C(13) N(3) 177.1(9) yes . . . Pt(1) C(14) N(4) 177.6(10) yes . . . N(1) C(1) H(1) 118.7 no . . . C(2) C(1) H(1) 118.7 no . . . C(1) C(2) H(2) 120.2 no . . . C(3) C(2) H(2) 120.2 no . . . C(3) C(4) H(3) 120.7 no . . . C(5) C(4) H(3) 120.7 no . . . C(6) C(7) H(4) 120.7 no . . . C(8) C(7) H(4) 120.7 no . . . C(8) C(9) H(5) 120.0 no . . . C(10) C(9) H(5) 120.0 no . . . N(2) C(10) H(6) 119.2 no . . . C(9) C(10) H(6) 119.2 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Pt(1) N(2) C(6) 0.5(6) ? . . . . N(1) Pt(1) N(2) C(10) 176.8(8) ? . . . . N(2) Pt(1) N(1) C(1) -179.7(7) ? . . . . N(2) Pt(1) N(1) C(5) 1.7(6) ? . . . . N(1) Pt(1) C(13) N(3) 83(14) ? . . . . C(13) Pt(1) N(1) C(1) 2.1(8) ? . . . . C(13) Pt(1) N(1) C(5) -176.6(6) ? . . . . N(1) Pt(1) C(14) N(4) -26(28) ? . . . . C(14) Pt(1) N(1) C(1) -167(4) ? . . . . C(14) Pt(1) N(1) C(5) 14(5) ? . . . . N(2) Pt(1) C(13) N(3) 64(14) ? . . . . C(13) Pt(1) N(2) C(6) 20(3) ? . . . . C(13) Pt(1) N(2) C(10) -164(3) ? . . . . N(2) Pt(1) C(14) N(4) -13(19) ? . . . . C(14) Pt(1) N(2) C(6) -178.7(6) ? . . . . C(14) Pt(1) N(2) C(10) -2.3(8) ? . . . . C(13) Pt(1) C(14) N(4) 165(21) ? . . . . C(14) Pt(1) C(13) N(3) -98(14) ? . . . . O(5) Mg(1) O(1) C(11) -1(4) ? . . . . O(6) Mg(1) O(1) C(11) -123.7(9) ? . . . . O(7) Mg(1) O(1) C(11) -33.9(9) ? . . . . O(8) Mg(1) O(1) C(11) 55.1(9) ? . . . . O(9) Mg(1) O(1) C(11) 147.3(9) ? . . . . Mg(1) O(1) C(11) O(2) 19.8(17) ? . . . . Mg(1) O(1) C(11) C(3) -158.1(7) ? . . . . Pt(1) N(1) C(1) C(2) -178.9(7) ? . . . . Pt(1) N(1) C(5) C(4) 175.6(7) ? . . . . Pt(1) N(1) C(5) C(6) -3.4(10) ? . . . . C(1) N(1) C(5) C(4) -3.2(13) ? . . . . C(1) N(1) C(5) C(6) 177.8(8) ? . . . . C(5) N(1) C(1) C(2) -0.3(11) ? . . . . Pt(1) N(2) C(6) C(5) -2.4(10) ? . . . . Pt(1) N(2) C(6) C(7) 177.8(6) ? . . . . Pt(1) N(2) C(10) C(9) -177.4(7) ? . . . . C(6) N(2) C(10) C(9) -1.2(14) ? . . . . C(10) N(2) C(6) C(5) -179.1(8) ? . . . . C(10) N(2) C(6) C(7) 1.1(13) ? . . . . N(1) C(1) C(2) C(3) 3.3(16) ? . . . . C(1) C(2) C(3) C(4) -2.9(15) ? . . . . C(1) C(2) C(3) C(11) 178.1(9) ? . . . . C(2) C(3) C(4) C(5) -0.4(11) ? . . . . C(2) C(3) C(11) O(1) 28.1(14) ? . . . . C(2) C(3) C(11) O(2) -150.1(10) ? . . . . C(4) C(3) C(11) O(1) -151.0(9) ? . . . . C(4) C(3) C(11) O(2) 30.9(14) ? . . . . C(11) C(3) C(4) C(5) 178.7(8) ? . . . . C(3) C(4) C(5) N(1) 3.5(13) ? . . . . C(3) C(4) C(5) C(6) -177.6(8) ? . . . . N(1) C(5) C(6) N(2) 3.9(12) ? . . . . N(1) C(5) C(6) C(7) -176.3(8) ? . . . . C(4) C(5) C(6) N(2) -175.1(8) ? . . . . C(4) C(5) C(6) C(7) 4.7(14) ? . . . . N(2) C(6) C(7) C(8) -2.3(13) ? . . . . C(5) C(6) C(7) C(8) 177.9(8) ? . . . . C(6) C(7) C(8) C(9) 3.5(13) ? . . . . C(6) C(7) C(8) C(12) -177.7(8) ? . . . . C(7) C(8) C(9) C(10) -3.6(15) ? . . . . C(7) C(8) C(12) O(3) 10.4(14) ? . . . . C(7) C(8) C(12) O(4) -169.5(9) ? . . . . C(9) C(8) C(12) O(3) -170.9(10) ? . . . . C(9) C(8) C(12) O(4) 9.3(15) ? . . . . C(12) C(8) C(9) C(10) 177.7(9) ? . . . . C(8) C(9) C(10) N(2) 2.5(15) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) N(2) 3.391(7) ? . 2_677 Pt(1) C(6) 3.574(9) ? . 2_677 Pt(1) C(6) 3.377(9) ? . 2_777 Pt(1) C(7) 3.405(9) ? . 2_777 O(1) O(7) 3.521(12) ? . 2_666 O(1) O(11) 2.851(12) ? . 2_677 O(2) O(6) 2.835(13) ? . 2_666 O(2) O(7) 3.218(11) ? . 2_666 O(2) O(11) 3.014(13) ? . 2_777 O(2) N(4) 3.239(9) ? . 2_777 O(3) O(5) 2.819(9) ? . 2_666 O(3) O(9) 3.556(11) ? . 1_665 O(3) O(10) 2.708(12) ? . 1_554 O(3) O(10) 3.202(12) ? . 2_777 O(4) O(8) 2.738(13) ? . 1_565 O(4) O(9) 2.821(12) ? . 1_665 O(4) O(10) 3.476(9) ? . 1_554 O(4) O(13) 2.803(17) ? . 2_787 O(5) O(3) 2.819(9) ? . 2_666 O(5) O(10) 2.767(11) ? . 1_544 O(5) C(7) 3.449(10) ? . 2_666 O(6) O(2) 2.835(13) ? . 2_666 O(6) O(10) 2.749(10) ? . 1_444 O(6) O(11) 3.553(11) ? . 2_677 O(6) N(4) 3.497(13) ? . 1_444 O(6) C(4) 3.443(13) ? . 2_666 O(7) O(1) 3.521(12) ? . 2_666 O(7) O(2) 3.218(11) ? . 2_666 O(7) O(11) 3.500(14) ? . 1_544 O(7) N(4) 2.886(12) ? . 1_544 O(7) C(3) 3.422(12) ? . 2_666 O(7) C(4) 3.311(10) ? . 2_666 O(7) C(11) 3.098(14) ? . 2_666 O(8) O(4) 2.738(13) ? . 1_545 O(8) O(10) 3.376(10) ? . 1_544 O(8) O(11) 2.737(11) ? . 2_777 O(8) O(12) 3.465(13) ? . 2_777 O(8) C(12) 3.577(16) ? . 1_545 O(9) O(3) 3.556(11) ? . 1_445 O(9) O(4) 2.821(12) ? . 1_445 O(9) O(13) 3.20(2) ? . 2_677 O(9) N(3) 2.836(17) ? . 2_667 O(9) C(12) 3.380(13) ? . 1_445 O(10) O(3) 2.708(12) ? . 1_556 O(10) O(3) 3.202(12) ? . 2_777 O(10) O(4) 3.476(9) ? . 1_556 O(10) O(5) 2.767(11) ? . 1_566 O(10) O(6) 2.749(10) ? . 1_666 O(10) O(8) 3.376(10) ? . 1_566 O(10) N(3) 3.069(8) ? . . O(10) C(12) 3.448(13) ? . 1_556 O(10) C(13) 3.411(9) ? . . O(11) O(1) 2.851(12) ? . 2_677 O(11) O(2) 3.014(13) ? . 2_777 O(11) O(6) 3.553(11) ? . 2_677 O(11) O(7) 3.500(14) ? . 1_566 O(11) O(8) 2.737(11) ? . 2_777 O(11) O(12) 2.86(2) ? . . O(11) N(4) 3.142(14) ? . . O(11) C(2) 3.480(11) ? . 2_677 O(11) C(3) 3.533(11) ? . 2_677 O(11) C(11) 3.489(13) ? . 2_677 O(11) C(11) 3.596(14) ? . 2_777 O(12) O(8) 3.465(13) ? . 2_777 O(12) O(11) 2.86(2) ? . . O(12) O(13) 3.27(3) ? . . O(12) C(9) 3.236(16) ? . . O(12) C(10) 3.296(18) ? . . O(13) O(4) 2.803(17) ? . 2_787 O(13) O(9) 3.20(2) ? . 2_677 O(13) O(12) 3.27(3) ? . . O(13) O(13) 3.13(2) ? . 2_687 O(13) C(1) 3.37(3) ? . 1_565 O(13) C(2) 3.57(3) ? . 1_565 N(1) N(2) 3.448(10) ? . 2_777 N(1) C(10) 3.388(13) ? . 2_777 N(2) Pt(1) 3.391(7) ? . 2_677 N(2) N(1) 3.448(10) ? . 2_777 N(2) C(5) 3.381(11) ? . 2_777 N(2) C(6) 3.560(13) ? . 2_777 N(3) O(9) 2.836(17) ? . 2_667 N(3) O(10) 3.069(8) ? . . N(3) C(8) 3.351(14) ? . 2_677 N(3) C(9) 3.581(13) ? . 2_677 N(3) C(12) 3.453(15) ? . 2_777 N(4) O(2) 3.239(9) ? . 2_777 N(4) O(6) 3.497(13) ? . 1_666 N(4) O(7) 2.886(12) ? . 1_566 N(4) O(11) 3.142(14) ? . . N(4) C(4) 3.449(13) ? . 2_677 N(4) C(5) 3.531(12) ? . 2_677 C(1) O(13) 3.37(3) ? . 1_545 C(1) C(9) 3.453(14) ? . 2_777 C(1) C(10) 3.529(13) ? . 2_777 C(2) O(11) 3.480(11) ? . 2_677 C(2) O(13) 3.57(3) ? . 1_545 C(3) O(7) 3.422(12) ? . 2_666 C(3) O(11) 3.533(11) ? . 2_677 C(4) O(6) 3.443(13) ? . 2_666 C(4) O(7) 3.311(10) ? . 2_666 C(4) N(4) 3.449(13) ? . 2_677 C(4) C(14) 3.501(12) ? . 2_777 C(5) N(2) 3.381(11) ? . 2_777 C(5) N(4) 3.531(12) ? . 2_677 C(5) C(10) 3.517(15) ? . 2_777 C(5) C(14) 3.353(13) ? . 2_677 C(6) Pt(1) 3.574(9) ? . 2_677 C(6) Pt(1) 3.377(9) ? . 2_777 C(6) N(2) 3.560(13) ? . 2_777 C(6) C(14) 3.570(11) ? . 2_677 C(7) Pt(1) 3.405(9) ? . 2_777 C(7) O(5) 3.449(10) ? . 2_666 C(7) C(13) 3.572(14) ? . 2_677 C(7) C(13) 3.521(12) ? . 2_777 C(8) N(3) 3.351(14) ? . 2_677 C(8) C(13) 3.483(13) ? . 2_677 C(8) C(13) 3.550(15) ? . 2_777 C(9) O(12) 3.236(16) ? . . C(9) N(3) 3.581(13) ? . 2_677 C(9) C(1) 3.453(14) ? . 2_777 C(9) C(13) 3.560(12) ? . 2_677 C(10) O(12) 3.296(18) ? . . C(10) N(1) 3.388(13) ? . 2_777 C(10) C(1) 3.529(13) ? . 2_777 C(10) C(5) 3.517(15) ? . 2_777 C(11) O(7) 3.098(14) ? . 2_666 C(11) O(11) 3.489(13) ? . 2_677 C(11) O(11) 3.596(14) ? . 2_777 C(12) O(8) 3.577(16) ? . 1_565 C(12) O(9) 3.380(13) ? . 1_665 C(12) O(10) 3.448(13) ? . 1_554 C(12) N(3) 3.453(15) ? . 2_777 C(13) O(10) 3.411(9) ? . . C(13) C(7) 3.572(14) ? . 2_677 C(13) C(7) 3.521(12) ? . 2_777 C(13) C(8) 3.483(13) ? . 2_677 C(13) C(8) 3.550(15) ? . 2_777 C(13) C(9) 3.560(12) ? . 2_677 C(14) C(4) 3.501(12) ? . 2_777 C(14) C(5) 3.353(13) ? . 2_677 C(14) C(6) 3.570(11) ? . 2_677 Pt(1) H(4) 3.563 ? . 2_777 O(5) H(3) 3.563 ? . 2_666 O(5) H(4) 2.809 ? . 2_666 O(6) H(3) 2.534 ? . 2_666 O(6) H(4) 3.080 ? . 2_666 O(7) H(3) 2.962 ? . 2_666 O(10) H(4) 3.574 ? . 2_777 O(11) H(2) 3.293 ? . 2_677 O(12) H(2) 3.403 ? . 2_677 O(12) H(5) 2.581 ? . . O(12) H(6) 2.693 ? . . O(13) H(1) 2.706 ? . 1_565 O(13) H(2) 3.142 ? . 1_565 O(13) H(2) 2.885 ? . 2_677 O(13) H(5) 2.994 ? . 2_787 N(1) H(6) 3.493 ? . 2_677 N(4) H(3) 3.239 ? . 2_777 C(1) H(5) 3.521 ? . 2_777 C(1) H(6) 3.341 ? . 2_677 C(3) H(6) 3.472 ? . 2_777 C(4) H(6) 3.447 ? . 2_777 C(5) H(6) 3.572 ? . 2_777 C(9) H(1) 3.477 ? . 2_777 C(10) H(1) 3.509 ? . 2_677 C(13) H(4) 3.510 ? . 2_777 C(14) H(3) 3.180 ? . 2_777 H(1) O(13) 2.706 ? . 1_545 H(1) C(9) 3.477 ? . 2_777 H(1) C(10) 3.509 ? . 2_677 H(1) H(5) 3.453 ? . 2_777 H(1) H(6) 3.335 ? . 2_677 H(2) O(11) 3.293 ? . 2_677 H(2) O(12) 3.403 ? . 2_677 H(2) O(13) 3.142 ? . 1_545 H(2) O(13) 2.885 ? . 2_677 H(3) O(5) 3.563 ? . 2_666 H(3) O(6) 2.534 ? . 2_666 H(3) O(7) 2.962 ? . 2_666 H(3) N(4) 3.239 ? . 2_777 H(3) C(14) 3.180 ? . 2_777 H(4) Pt(1) 3.563 ? . 2_777 H(4) O(5) 2.809 ? . 2_666 H(4) O(6) 3.080 ? . 2_666 H(4) O(10) 3.574 ? . 2_777 H(4) C(13) 3.510 ? . 2_777 H(5) O(12) 2.581 ? . . H(5) O(13) 2.994 ? . 2_787 H(5) C(1) 3.521 ? . 2_777 H(5) H(1) 3.453 ? . 2_777 H(6) O(12) 2.693 ? . . H(6) N(1) 3.493 ? . 2_677 H(6) C(1) 3.341 ? . 2_677 H(6) C(3) 3.472 ? . 2_777 H(6) C(4) 3.447 ? . 2_777 H(6) C(5) 3.572 ? . 2_777 H(6) H(1) 3.335 ? . 2_677 #============================================================================== data___CaPt-6H2O _database_code_depnum_ccdc_archive 'CCDC 829256' #TrackingRef '8000_web_deposit_cif_file_0_AtsushiKobayashi_1320378298.MPt-nH2O.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H18 Ca N4 O10 Pt ' _chemical_formula_moiety 'C14 H18 Ca N4 O10 Pt ' _chemical_formula_weight 637.49 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.1293(19) _cell_length_b 17.848(4) _cell_length_c 16.168(4) _cell_angle_alpha 90.0000 _cell_angle_beta 96.7810(14) _cell_angle_gamma 90.0000 _cell_volume 2043.0(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6459 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.072 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1232.00 _exptl_absorpt_coefficient_mu 7.150 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.381 _exptl_absorpt_correction_T_max 1.000 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 16257 _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_ambient_temperature 150.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 4675 _reflns_number_gt 3746 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0335 _refine_ls_wR_factor_ref 0.0826 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4675 _refine_ls_number_parameters 263 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0257P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 2.53 _refine_diff_density_min -1.74 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ca Ca 0.226 0.306 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.28707(3) 1.040891(10) 0.999085(13) 0.01027(7) Uani 1.00 1 d . . . Ca(1) Ca -0.19473(15) 0.57107(6) 0.94463(7) 0.0109(2) Uani 1.00 1 d . . . O(1) O 0.4312(5) 0.99942(19) 0.5821(2) 0.0137(8) Uani 1.00 1 d . . . O(2) O 0.2039(5) 0.91629(19) 0.5861(2) 0.0158(8) Uani 1.00 1 d . . . O(3) O -0.0406(5) 0.68258(19) 0.8826(2) 0.0201(9) Uani 1.00 1 d . . . O(4) O 0.0377(5) 0.66170(19) 1.0170(2) 0.0190(9) Uani 1.00 1 d . . . O(5) O -0.3290(5) 0.4484(2) 0.9358(2) 0.0245(10) Uani 1.00 1 d . . . O(6) O -0.4667(5) 0.6529(2) 0.9276(2) 0.0198(9) Uani 1.00 1 d . . . O(7) O -0.3237(6) 0.5621(2) 0.8004(2) 0.0277(10) Uani 1.00 1 d . . . O(8) O 0.0316(11) 1.2038(3) 0.7380(3) 0.102(2) Uani 1.00 1 d . . . O(9) O 0.3427(10) 1.1735(2) 0.3095(3) 0.080(2) Uani 1.00 1 d . . . N(1) N 0.2966(6) 1.0220(2) 0.8751(2) 0.0102(9) Uani 1.00 1 d . . . N(2) N 0.2102(6) 0.9302(2) 0.9914(2) 0.0106(9) Uani 1.00 1 d . . . N(3) N 0.3955(7) 1.2080(2) 0.9927(3) 0.0241(12) Uani 1.00 1 d . . . N(4) N 0.2492(7) 1.0568(2) 1.1866(3) 0.0213(11) Uani 1.00 1 d . . . C(1) C 0.3486(7) 1.0725(2) 0.8211(3) 0.0144(11) Uani 1.00 1 d . . . C(2) C 0.3568(7) 1.0560(2) 0.7390(3) 0.0139(11) Uani 1.00 1 d . . . C(3) C 0.3028(7) 0.9853(2) 0.7092(3) 0.0112(11) Uani 1.00 1 d . . . C(4) C 0.2450(7) 0.9324(2) 0.7658(3) 0.0114(11) Uani 1.00 1 d . . . C(5) C 0.2453(7) 0.9526(2) 0.8482(3) 0.0110(11) Uani 1.00 1 d . . . C(6) C 0.1947(7) 0.9005(2) 0.9130(3) 0.0108(11) Uani 1.00 1 d . . . C(7) C 0.1374(7) 0.8275(2) 0.8996(3) 0.0114(11) Uani 1.00 1 d . . . C(8) C 0.0986(7) 0.7833(2) 0.9656(3) 0.0129(11) Uani 1.00 1 d . . . C(9) C 0.1173(7) 0.8142(2) 1.0448(3) 0.0165(12) Uani 1.00 1 d . . . C(10) C 0.1725(7) 0.8871(2) 1.0549(3) 0.0153(12) Uani 1.00 1 d . . . C(11) C 0.3141(7) 0.9659(2) 0.6197(3) 0.0114(11) Uani 1.00 1 d . . . C(12) C 0.0278(7) 0.7029(2) 0.9539(3) 0.0149(12) Uani 1.00 1 d . . . C(13) C 0.3557(7) 1.1463(2) 0.9970(3) 0.0123(11) Uani 1.00 1 d . . . C(14) C 0.2664(7) 1.0520(2) 1.1175(3) 0.0124(11) Uani 1.00 1 d . . . H(1) H 0.1846 0.9081 1.1093 0.018 Uiso 1.00 1 c R . . H(2) H 0.0920 0.7851 1.0913 0.020 Uiso 1.00 1 c R . . H(3) H 0.1244 0.8074 0.8448 0.014 Uiso 1.00 1 c R . . H(4) H 0.2065 0.8835 0.7476 0.014 Uiso 1.00 1 c R . . H(5) H 0.3992 1.0925 0.7027 0.017 Uiso 1.00 1 c R . . H(6) H 0.3809 1.1217 0.8404 0.017 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.01273(13) 0.00940(11) 0.00831(13) -0.00037(8) -0.00031(9) -0.00071(8) Ca(1) 0.0122(5) 0.0104(5) 0.0097(5) -0.0003(4) 0.0002(4) -0.0006(4) O(1) 0.013(2) 0.0137(18) 0.014(2) -0.0013(15) 0.0019(16) 0.0016(16) O(2) 0.017(2) 0.0176(19) 0.013(2) -0.0042(15) 0.0027(16) -0.0054(16) O(3) 0.029(2) 0.0144(19) 0.016(2) -0.0056(16) 0.0015(18) 0.0001(16) O(4) 0.026(2) 0.0141(19) 0.017(2) -0.0048(16) 0.0015(18) 0.0050(16) O(5) 0.016(2) 0.021(2) 0.035(2) -0.0029(16) -0.005(2) 0.0010(18) O(6) 0.020(2) 0.0162(19) 0.023(2) 0.0044(16) -0.0007(18) -0.0027(17) O(7) 0.033(2) 0.033(2) 0.014(2) 0.0035(19) -0.005(2) -0.0047(19) O(8) 0.214(8) 0.055(3) 0.030(3) 0.067(4) -0.019(4) -0.014(2) O(9) 0.186(7) 0.030(2) 0.026(3) -0.037(3) 0.013(4) -0.010(2) N(1) 0.013(2) 0.010(2) 0.006(2) 0.0006(17) -0.0025(18) -0.0001(17) N(2) 0.011(2) 0.007(2) 0.014(2) 0.0026(17) 0.0014(19) 0.0003(17) N(3) 0.024(3) 0.023(2) 0.025(3) -0.005(2) 0.003(2) -0.007(2) N(4) 0.027(3) 0.023(2) 0.014(2) -0.001(2) 0.001(2) -0.004(2) C(1) 0.020(3) 0.010(2) 0.014(3) -0.000(2) 0.003(2) 0.002(2) C(2) 0.016(3) 0.013(2) 0.013(3) -0.001(2) 0.002(2) 0.002(2) C(3) 0.010(2) 0.013(2) 0.011(2) 0.003(2) 0.003(2) 0.003(2) C(4) 0.011(2) 0.010(2) 0.013(2) 0.000(2) 0.001(2) -0.001(2) C(5) 0.008(2) 0.014(2) 0.012(2) 0.0016(19) 0.002(2) 0.002(2) C(6) 0.011(2) 0.011(2) 0.011(2) -0.000(2) 0.003(2) 0.001(2) C(7) 0.011(2) 0.014(2) 0.009(2) 0.000(2) 0.000(2) -0.000(2) C(8) 0.009(2) 0.013(2) 0.017(3) 0.001(2) 0.001(2) -0.003(2) C(9) 0.019(3) 0.018(2) 0.013(3) -0.001(2) 0.005(2) 0.009(2) C(10) 0.022(3) 0.015(2) 0.009(2) -0.001(2) 0.001(2) 0.000(2) C(11) 0.014(3) 0.010(2) 0.009(2) 0.004(2) -0.001(2) 0.002(2) C(12) 0.013(3) 0.012(2) 0.020(3) 0.001(2) 0.003(2) 0.002(2) C(13) 0.015(2) 0.013(2) 0.009(2) -0.000(2) 0.000(2) -0.001(2) C(14) 0.012(3) 0.013(2) 0.010(3) -0.002(2) -0.008(2) -0.002(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) N(1) 2.042(4) yes . . Pt(1) N(2) 2.050(4) yes . . Pt(1) C(13) 1.946(5) yes . . Pt(1) C(14) 1.948(5) yes . . Ca(1) O(1) 2.355(3) yes . 2_546 Ca(1) O(1) 2.618(3) yes . 4_465 Ca(1) O(2) 2.489(4) yes . 4_465 Ca(1) O(3) 2.537(3) yes . . Ca(1) O(4) 2.505(3) yes . . Ca(1) O(5) 2.387(3) yes . . Ca(1) O(6) 2.417(3) yes . . Ca(1) O(7) 2.409(4) yes . . Ca(1) C(11) 2.900(5) yes . 4_465 Ca(1) C(12) 2.832(5) yes . . O(1) C(11) 1.243(6) yes . . O(2) C(11) 1.263(6) yes . . O(3) C(12) 1.251(6) yes . . O(4) C(12) 1.253(6) yes . . N(1) C(1) 1.338(7) yes . . N(1) C(5) 1.350(6) yes . . N(2) C(6) 1.365(6) yes . . N(2) C(10) 1.335(7) yes . . N(3) C(13) 1.141(6) yes . . N(4) C(14) 1.140(7) yes . . C(1) C(2) 1.367(8) yes . . C(2) C(3) 1.389(7) yes . . C(3) C(4) 1.410(7) yes . . C(3) C(11) 1.499(7) yes . . C(4) C(5) 1.380(7) yes . . C(5) C(6) 1.477(7) yes . . C(6) C(7) 1.376(6) yes . . C(7) C(8) 1.382(7) yes . . C(8) C(9) 1.385(7) yes . . C(8) C(12) 1.526(6) yes . . C(9) C(10) 1.363(7) yes . . C(1) H(6) 0.950 no . . C(2) H(5) 0.950 no . . C(4) H(4) 0.950 no . . C(7) H(3) 0.950 no . . C(9) H(2) 0.950 no . . C(10) H(1) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Pt(1) N(2) 79.71(16) yes . . . N(1) Pt(1) C(13) 96.02(19) yes . . . N(1) Pt(1) C(14) 175.64(18) yes . . . N(2) Pt(1) C(13) 175.54(19) yes . . . N(2) Pt(1) C(14) 96.13(19) yes . . . C(13) Pt(1) C(14) 88.1(2) yes . . . O(1) Ca(1) O(1) 72.16(12) yes 2_546 . 4_465 O(1) Ca(1) O(2) 122.85(12) yes 2_546 . 4_465 O(1) Ca(1) O(3) 87.78(12) yes 2_546 . . O(1) Ca(1) O(4) 86.46(12) yes 2_546 . . O(1) Ca(1) O(5) 79.28(13) yes 2_546 . . O(1) Ca(1) O(6) 162.57(14) yes 2_546 . . O(1) Ca(1) O(7) 90.47(14) yes 2_546 . . O(1) Ca(1) C(11) 97.45(14) yes 2_546 . 4_465 O(1) Ca(1) C(12) 90.39(14) yes 2_546 . . O(1) Ca(1) O(2) 51.04(11) yes 4_465 . 4_465 O(1) Ca(1) O(3) 126.25(12) yes 4_465 . . O(1) Ca(1) O(4) 76.82(11) yes 4_465 . . O(1) Ca(1) O(5) 72.83(13) yes 4_465 . . O(1) Ca(1) O(6) 125.24(13) yes 4_465 . . O(1) Ca(1) O(7) 147.49(13) yes 4_465 . . O(1) Ca(1) C(11) 25.38(13) yes 4_465 . 4_465 O(1) Ca(1) C(12) 102.73(13) yes 4_465 . . O(2) Ca(1) O(3) 118.59(12) yes 4_465 . . O(2) Ca(1) O(4) 76.11(12) yes 4_465 . . O(2) Ca(1) O(5) 88.85(14) yes 4_465 . . O(2) Ca(1) O(6) 74.56(13) yes 4_465 . . O(2) Ca(1) O(7) 140.94(14) yes 4_465 . . O(2) Ca(1) C(11) 25.69(13) yes 4_465 . 4_465 O(2) Ca(1) C(12) 95.60(15) yes 4_465 . . O(3) Ca(1) O(4) 52.01(12) yes . . . O(3) Ca(1) O(5) 152.31(15) yes . . . O(3) Ca(1) O(6) 81.96(12) yes . . . O(3) Ca(1) O(7) 78.64(13) yes . . . O(3) Ca(1) C(11) 127.13(13) yes . . 4_465 O(3) Ca(1) C(12) 26.22(14) yes . . . O(4) Ca(1) O(5) 149.16(13) yes . . . O(4) Ca(1) O(6) 98.09(12) yes . . . O(4) Ca(1) O(7) 130.62(14) yes . . . O(4) Ca(1) C(11) 75.74(13) yes . . 4_465 O(4) Ca(1) C(12) 26.25(14) yes . . . O(5) Ca(1) O(6) 103.70(13) yes . . . O(5) Ca(1) O(7) 77.12(15) yes . . . O(5) Ca(1) C(11) 79.16(14) yes . . 4_465 O(5) Ca(1) C(12) 169.56(15) yes . . . O(6) Ca(1) O(7) 73.75(14) yes . . . O(6) Ca(1) C(11) 99.98(14) yes . . 4_465 O(6) Ca(1) C(12) 86.61(14) yes . . . O(7) Ca(1) C(11) 153.09(15) yes . . 4_465 O(7) Ca(1) C(12) 104.70(15) yes . . . C(11) Ca(1) C(12) 100.93(15) yes 4_465 . . Ca(1) O(1) Ca(1) 107.84(14) yes 2_556 . 4_564 Ca(1) O(1) C(11) 161.4(3) yes 2_556 . . Ca(1) O(1) C(11) 90.1(3) yes 4_564 . . Ca(1) O(2) C(11) 95.7(3) yes 4_564 . . Ca(1) O(3) C(12) 90.2(3) yes . . . Ca(1) O(4) C(12) 91.6(3) yes . . . Pt(1) N(1) C(1) 125.0(3) yes . . . Pt(1) N(1) C(5) 115.4(3) yes . . . C(1) N(1) C(5) 119.6(4) yes . . . Pt(1) N(2) C(6) 114.9(3) yes . . . Pt(1) N(2) C(10) 125.8(3) yes . . . C(6) N(2) C(10) 119.3(4) yes . . . N(1) C(1) C(2) 122.3(4) yes . . . C(1) C(2) C(3) 119.5(5) yes . . . C(2) C(3) C(4) 118.3(5) yes . . . C(2) C(3) C(11) 120.0(4) yes . . . C(4) C(3) C(11) 121.7(4) yes . . . C(3) C(4) C(5) 118.9(4) yes . . . N(1) C(5) C(4) 121.4(4) yes . . . N(1) C(5) C(6) 115.4(4) yes . . . C(4) C(5) C(6) 123.2(4) yes . . . N(2) C(6) C(5) 114.5(4) yes . . . N(2) C(6) C(7) 120.3(4) yes . . . C(5) C(6) C(7) 125.2(4) yes . . . C(6) C(7) C(8) 120.1(4) yes . . . C(7) C(8) C(9) 118.7(4) yes . . . C(7) C(8) C(12) 122.3(4) yes . . . C(9) C(8) C(12) 118.9(4) yes . . . C(8) C(9) C(10) 119.1(5) yes . . . N(2) C(10) C(9) 122.6(5) yes . . . Ca(1) C(11) O(1) 64.5(2) yes 4_564 . . Ca(1) C(11) O(2) 58.6(2) yes 4_564 . . Ca(1) C(11) C(3) 175.7(3) yes 4_564 . . O(1) C(11) O(2) 123.1(5) yes . . . O(1) C(11) C(3) 118.5(4) yes . . . O(2) C(11) C(3) 118.4(4) yes . . . Ca(1) C(12) O(3) 63.6(2) yes . . . Ca(1) C(12) O(4) 62.2(2) yes . . . Ca(1) C(12) C(8) 164.4(3) yes . . . O(3) C(12) O(4) 124.0(4) yes . . . O(3) C(12) C(8) 118.3(4) yes . . . O(4) C(12) C(8) 117.7(4) yes . . . Pt(1) C(13) N(3) 177.5(5) yes . . . Pt(1) C(14) N(4) 177.7(4) yes . . . N(1) C(1) H(6) 118.8 no . . . C(2) C(1) H(6) 118.8 no . . . C(1) C(2) H(5) 120.3 no . . . C(3) C(2) H(5) 120.3 no . . . C(3) C(4) H(4) 120.5 no . . . C(5) C(4) H(4) 120.5 no . . . C(6) C(7) H(3) 119.9 no . . . C(8) C(7) H(3) 119.9 no . . . C(8) C(9) H(2) 120.5 no . . . C(10) C(9) H(2) 120.4 no . . . N(2) C(10) H(1) 118.7 no . . . C(9) C(10) H(1) 118.7 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Pt(1) N(2) C(6) -2.8(3) ? . . . . N(1) Pt(1) N(2) C(10) 178.4(4) ? . . . . N(2) Pt(1) N(1) C(1) -177.8(4) ? . . . . N(2) Pt(1) N(1) C(5) 2.3(3) ? . . . . N(1) Pt(1) C(13) N(3) 6(11) ? . . . . C(13) Pt(1) N(1) C(1) 3.5(4) ? . . . . C(13) Pt(1) N(1) C(5) -176.5(3) ? . . . . N(1) Pt(1) C(14) N(4) -19(12) ? . . . . C(14) Pt(1) N(1) C(1) 165(2) ? . . . . C(14) Pt(1) N(1) C(5) -15(2) ? . . . . N(2) Pt(1) C(13) N(3) -10(10) ? . . . . C(13) Pt(1) N(2) C(6) 14(2) ? . . . . C(13) Pt(1) N(2) C(10) -165(2) ? . . . . N(2) Pt(1) C(14) N(4) -36(10) ? . . . . C(14) Pt(1) N(2) C(6) 175.9(3) ? . . . . C(14) Pt(1) N(2) C(10) -2.9(4) ? . . . . C(13) Pt(1) C(14) N(4) 143(10) ? . . . . C(14) Pt(1) C(13) N(3) -172(11) ? . . . . O(1) Ca(1) O(1) C(11) 174.9(3) ? 2_546 . 4_465 4_465 O(1) Ca(1) O(1) C(11) 164.0(10) ? 4_465 . 2_546 2_546 O(1) Ca(1) O(2) C(11) -9.5(3) ? 2_546 . 4_465 4_465 O(2) Ca(1) O(1) C(11) 170.3(10) ? 4_465 . 2_546 2_546 O(1) Ca(1) O(3) C(12) -95.4(3) ? 2_546 . . . O(3) Ca(1) O(1) C(11) -66.7(10) ? . . 2_546 2_546 O(1) Ca(1) O(4) C(12) 98.1(3) ? 2_546 . . . O(4) Ca(1) O(1) C(11) -118.7(10) ? . . 2_546 2_546 O(5) Ca(1) O(1) C(11) 88.7(10) ? . . 2_546 2_546 O(6) Ca(1) O(1) C(11) -12.9(12) ? . . 2_546 2_546 O(7) Ca(1) O(1) C(11) 11.9(10) ? . . 2_546 2_546 O(1) Ca(1) C(11) O(1) -4.9(2) ? 2_546 . 4_465 4_465 O(1) Ca(1) C(11) O(2) 171.9(2) ? 2_546 . 4_465 4_465 O(1) Ca(1) C(11) C(3) -140(4) ? 2_546 . 4_465 4_465 C(11) Ca(1) O(1) C(11) 166.2(10) ? 4_465 . 2_546 2_546 O(1) Ca(1) C(12) O(3) 84.2(3) ? 2_546 . . . O(1) Ca(1) C(12) O(4) -81.2(3) ? 2_546 . . . O(1) Ca(1) C(12) C(8) -174.8(14) ? 2_546 . . . C(12) Ca(1) O(1) C(11) -92.8(10) ? . . 2_546 2_546 O(1) Ca(1) O(2) C(11) -1.8(2) ? 4_465 . 4_465 4_465 O(2) Ca(1) O(1) C(11) 1.8(2) ? 4_465 . 4_465 4_465 O(1) Ca(1) O(3) C(12) -29.5(3) ? 4_465 . . . O(3) Ca(1) O(1) C(11) 101.6(3) ? . . 4_465 4_465 O(1) Ca(1) O(4) C(12) 170.6(3) ? 4_465 . . . O(4) Ca(1) O(1) C(11) 84.4(2) ? . . 4_465 4_465 O(5) Ca(1) O(1) C(11) -101.1(3) ? . . 4_465 4_465 O(6) Ca(1) O(1) C(11) -6.2(3) ? . . 4_465 4_465 O(7) Ca(1) O(1) C(11) -124.3(3) ? . . 4_465 4_465 O(1) Ca(1) C(11) O(2) 176.8(4) ? 4_465 . 4_465 4_465 O(1) Ca(1) C(11) C(3) -135(4) ? 4_465 . 4_465 4_465 O(1) Ca(1) C(12) O(3) 156.0(2) ? 4_465 . . . O(1) Ca(1) C(12) O(4) -9.4(3) ? 4_465 . . . O(1) Ca(1) C(12) C(8) -103.0(14) ? 4_465 . . . C(12) Ca(1) O(1) C(11) 88.7(3) ? . . 4_465 4_465 O(2) Ca(1) O(3) C(12) 31.3(3) ? 4_465 . . . O(3) Ca(1) O(2) C(11) -116.9(2) ? . . 4_465 4_465 O(2) Ca(1) O(4) C(12) -136.8(3) ? 4_465 . . . O(4) Ca(1) O(2) C(11) -85.9(2) ? . . 4_465 4_465 O(5) Ca(1) O(2) C(11) 66.9(3) ? . . 4_465 4_465 O(6) Ca(1) O(2) C(11) 171.5(3) ? . . 4_465 4_465 O(7) Ca(1) O(2) C(11) 134.7(3) ? . . 4_465 4_465 O(2) Ca(1) C(11) O(1) -176.8(4) ? 4_465 . 4_465 4_465 O(2) Ca(1) C(11) C(3) 48(4) ? 4_465 . 4_465 4_465 O(2) Ca(1) C(12) O(3) -152.8(3) ? 4_465 . . . O(2) Ca(1) C(12) O(4) 41.9(3) ? 4_465 . . . O(2) Ca(1) C(12) C(8) -51.7(14) ? 4_465 . . . C(12) Ca(1) O(2) C(11) -103.6(3) ? . . 4_465 4_465 O(3) Ca(1) O(4) C(12) 8.1(3) ? . . . . O(4) Ca(1) O(3) C(12) -8.2(2) ? . . . . O(5) Ca(1) O(3) C(12) -157.1(3) ? . . . . O(6) Ca(1) O(3) C(12) 98.7(3) ? . . . . O(7) Ca(1) O(3) C(12) 173.7(3) ? . . . . O(3) Ca(1) C(11) O(1) -97.7(2) ? . . 4_465 4_465 O(3) Ca(1) C(11) O(2) 79.1(3) ? . . 4_465 4_465 O(3) Ca(1) C(11) C(3) 127(4) ? . . 4_465 4_465 C(11) Ca(1) O(3) C(12) 2.3(3) ? 4_465 . . . O(3) Ca(1) C(12) O(4) -165.4(5) ? . . . . O(3) Ca(1) C(12) C(8) 101.0(14) ? . . . . O(5) Ca(1) O(4) C(12) 160.2(3) ? . . . . O(6) Ca(1) O(4) C(12) -65.0(3) ? . . . . O(7) Ca(1) O(4) C(12) 10.5(3) ? . . . . O(4) Ca(1) C(11) O(1) -89.3(2) ? . . 4_465 4_465 O(4) Ca(1) C(11) O(2) 87.5(2) ? . . 4_465 4_465 O(4) Ca(1) C(11) C(3) 135(4) ? . . 4_465 4_465 C(11) Ca(1) O(4) C(12) -163.3(3) ? 4_465 . . . O(4) Ca(1) C(12) O(3) 165.4(5) ? . . . . O(4) Ca(1) C(12) C(8) -93.6(15) ? . . . . O(5) Ca(1) C(11) O(1) 72.7(2) ? . . 4_465 4_465 O(5) Ca(1) C(11) O(2) -110.5(3) ? . . 4_465 4_465 O(5) Ca(1) C(11) C(3) -63(4) ? . . 4_465 4_465 O(5) Ca(1) C(12) O(3) 92.3(9) ? . . . . O(5) Ca(1) C(12) O(4) -73.0(10) ? . . . . O(5) Ca(1) C(12) C(8) -166.7(11) ? . . . . O(6) Ca(1) C(11) O(1) 174.9(2) ? . . 4_465 4_465 O(6) Ca(1) C(11) O(2) -8.4(3) ? . . 4_465 4_465 O(6) Ca(1) C(11) C(3) 39(4) ? . . 4_465 4_465 O(6) Ca(1) C(12) O(3) -78.6(3) ? . . . . O(6) Ca(1) C(12) O(4) 116.0(3) ? . . . . O(6) Ca(1) C(12) C(8) 22.4(14) ? . . . . O(7) Ca(1) C(11) O(1) 101.2(4) ? . . 4_465 4_465 O(7) Ca(1) C(11) O(2) -82.0(4) ? . . 4_465 4_465 O(7) Ca(1) C(11) C(3) -34(4) ? . . 4_465 4_465 O(7) Ca(1) C(12) O(3) -6.4(3) ? . . . . O(7) Ca(1) C(12) O(4) -171.8(3) ? . . . . O(7) Ca(1) C(12) C(8) 94.6(14) ? . . . . C(11) Ca(1) C(12) O(3) -178.2(3) ? 4_465 . . . C(11) Ca(1) C(12) O(4) 16.5(3) ? 4_465 . . . C(11) Ca(1) C(12) C(8) -77.2(14) ? 4_465 . . . C(12) Ca(1) C(11) O(1) -96.7(2) ? . . 4_465 4_465 C(12) Ca(1) C(11) O(2) 80.1(3) ? . . 4_465 4_465 C(12) Ca(1) C(11) C(3) 128(4) ? . . 4_465 4_465 Ca(1) O(1) C(11) Ca(1) -164.8(10) ? 2_556 . . 4_564 Ca(1) O(1) C(11) O(2) -161.5(7) ? 2_556 . . . Ca(1) O(1) C(11) C(3) 18.7(13) ? 2_556 . . . Ca(1) O(1) C(11) O(2) 3.3(4) ? 4_564 . . . Ca(1) O(1) C(11) C(3) -176.6(4) ? 4_564 . . . Ca(1) O(2) C(11) O(1) -3.5(5) ? 4_564 . . . Ca(1) O(2) C(11) C(3) 176.4(3) ? 4_564 . . . Ca(1) O(3) C(12) O(4) 15.6(5) ? . . . . Ca(1) O(3) C(12) C(8) -162.6(4) ? . . . . Ca(1) O(4) C(12) O(3) -15.9(5) ? . . . . Ca(1) O(4) C(12) C(8) 162.4(4) ? . . . . Pt(1) N(1) C(1) C(2) 178.3(4) ? . . . . Pt(1) N(1) C(5) C(4) 179.9(3) ? . . . . Pt(1) N(1) C(5) C(6) -1.4(5) ? . . . . C(1) N(1) C(5) C(4) -0.0(6) ? . . . . C(1) N(1) C(5) C(6) 178.6(4) ? . . . . C(5) N(1) C(1) C(2) -1.8(7) ? . . . . Pt(1) N(2) C(6) C(5) 2.9(5) ? . . . . Pt(1) N(2) C(6) C(7) -177.6(3) ? . . . . Pt(1) N(2) C(10) C(9) 178.2(4) ? . . . . C(6) N(2) C(10) C(9) -0.5(7) ? . . . . C(10) N(2) C(6) C(5) -178.3(4) ? . . . . C(10) N(2) C(6) C(7) 1.2(7) ? . . . . N(1) C(1) C(2) C(3) 2.5(8) ? . . . . C(1) C(2) C(3) C(4) -1.4(7) ? . . . . C(1) C(2) C(3) C(11) -179.0(4) ? . . . . C(2) C(3) C(4) C(5) -0.3(6) ? . . . . C(2) C(3) C(11) Ca(1) -107(4) ? . . . 4_564 C(2) C(3) C(11) O(1) 26.5(7) ? . . . . C(2) C(3) C(11) O(2) -153.4(4) ? . . . . C(4) C(3) C(11) Ca(1) 75(4) ? . . . 4_564 C(4) C(3) C(11) O(1) -151.0(4) ? . . . . C(4) C(3) C(11) O(2) 29.1(7) ? . . . . C(11) C(3) C(4) C(5) 177.2(4) ? . . . . C(3) C(4) C(5) N(1) 1.1(7) ? . . . . C(3) C(4) C(5) C(6) -177.5(4) ? . . . . N(1) C(5) C(6) N(2) -0.9(6) ? . . . . N(1) C(5) C(6) C(7) 179.6(4) ? . . . . C(4) C(5) C(6) N(2) 177.7(4) ? . . . . C(4) C(5) C(6) C(7) -1.8(8) ? . . . . N(2) C(6) C(7) C(8) -1.2(7) ? . . . . C(5) C(6) C(7) C(8) 178.2(4) ? . . . . C(6) C(7) C(8) C(9) 0.5(7) ? . . . . C(6) C(7) C(8) C(12) 177.8(4) ? . . . . C(7) C(8) C(9) C(10) 0.2(6) ? . . . . C(7) C(8) C(12) Ca(1) -110.7(14) ? . . . . C(7) C(8) C(12) O(3) -17.8(7) ? . . . . C(7) C(8) C(12) O(4) 163.9(5) ? . . . . C(9) C(8) C(12) Ca(1) 66.5(15) ? . . . . C(9) C(8) C(12) O(3) 159.5(5) ? . . . . C(9) C(8) C(12) O(4) -18.9(7) ? . . . . C(12) C(8) C(9) C(10) -177.1(4) ? . . . . C(8) C(9) C(10) N(2) -0.2(6) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) Pt(1) 3.3657(2) ? . 3_677 Pt(1) N(1) 3.575(4) ? . 3_677 Pt(1) C(10) 3.532(5) ? . 3_577 O(1) O(1) 2.937(5) ? . 3_676 O(2) O(5) 2.715(5) ? . 2_456 O(4) O(5) 2.895(5) ? . 3_567 O(4) O(9) 2.841(6) ? . 2_546 O(5) O(2) 2.715(5) ? . 2_446 O(5) O(4) 2.895(5) ? . 3_567 O(5) O(6) 3.320(5) ? . 3_467 O(5) O(9) 3.315(7) ? . 4_465 O(5) C(11) 3.483(6) ? . 2_446 O(6) O(5) 3.320(5) ? . 3_467 O(6) O(8) 2.814(6) ? . 2_446 O(6) N(3) 2.815(5) ? . 3_577 O(7) O(8) 2.959(7) ? . 2_446 O(7) N(4) 2.897(6) ? . 4_464 O(8) O(6) 2.814(6) ? . 2_456 O(8) O(7) 2.959(7) ? . 2_456 O(8) O(9) 2.883(8) ? . 4_475 O(8) C(1) 3.418(8) ? . . O(8) C(2) 3.512(8) ? . . O(9) O(4) 2.841(6) ? . 2_556 O(9) O(5) 3.315(7) ? . 4_564 O(9) O(8) 2.883(8) ? . 4_574 O(9) N(4) 2.902(6) ? . 1_554 O(9) C(9) 3.433(7) ? . 2_556 O(9) C(11) 3.581(7) ? . 3_676 N(1) Pt(1) 3.575(4) ? . 3_677 N(1) C(14) 3.373(6) ? . 3_677 N(2) C(13) 3.368(6) ? . 3_677 N(3) O(6) 2.815(5) ? . 3_577 N(3) C(8) 3.593(7) ? . 3_677 N(4) O(7) 2.897(6) ? . 4_565 N(4) O(9) 2.902(6) ? . 1_556 N(4) C(2) 3.549(7) ? . 3_677 N(4) C(3) 3.512(7) ? . 3_677 N(4) C(5) 3.508(7) ? . 3_577 N(4) C(6) 3.462(7) ? . 3_577 N(4) C(7) 3.590(6) ? . 3_577 C(1) O(8) 3.418(8) ? . . C(1) C(14) 3.580(7) ? . 3_677 C(2) O(8) 3.512(8) ? . . C(2) N(4) 3.549(7) ? . 3_677 C(3) N(4) 3.512(7) ? . 3_677 C(5) N(4) 3.508(7) ? . 3_577 C(5) C(14) 3.461(7) ? . 3_677 C(6) N(4) 3.462(7) ? . 3_577 C(6) C(13) 3.462(7) ? . 3_677 C(6) C(14) 3.374(7) ? . 3_577 C(7) N(4) 3.590(6) ? . 3_577 C(7) C(14) 3.578(7) ? . 3_577 C(8) N(3) 3.593(7) ? . 3_677 C(8) C(13) 3.591(7) ? . 3_577 C(9) O(9) 3.433(7) ? . 2_546 C(9) C(13) 3.433(7) ? . 3_577 C(10) Pt(1) 3.532(5) ? . 3_577 C(11) O(5) 3.483(6) ? . 2_456 C(11) O(9) 3.581(7) ? . 3_676 C(13) N(2) 3.368(6) ? . 3_677 C(13) C(6) 3.462(7) ? . 3_677 C(13) C(8) 3.591(7) ? . 3_577 C(13) C(9) 3.433(7) ? . 3_577 C(14) N(1) 3.373(6) ? . 3_677 C(14) C(1) 3.580(7) ? . 3_677 C(14) C(5) 3.461(7) ? . 3_677 C(14) C(6) 3.374(7) ? . 3_577 C(14) C(7) 3.578(7) ? . 3_577 O(7) H(1) 3.143 ? . 4_464 O(8) H(2) 3.000 ? . 3_577 O(8) H(3) 3.465 ? . 2_556 O(8) H(5) 3.391 ? . . O(8) H(6) 3.181 ? . . O(9) H(2) 2.564 ? . 2_556 O(9) H(4) 3.595 ? . 3_676 N(3) H(2) 3.582 ? . 3_577 N(4) H(3) 3.592 ? . 3_577 C(1) H(1) 3.402 ? . 3_677 C(10) H(6) 3.429 ? . 3_677 C(13) H(2) 3.557 ? . 3_577 H(1) O(7) 3.143 ? . 4_565 H(1) C(1) 3.402 ? . 3_677 H(1) H(6) 3.153 ? . 3_677 H(2) O(8) 3.000 ? . 3_577 H(2) O(9) 2.564 ? . 2_546 H(2) N(3) 3.582 ? . 3_577 H(2) C(13) 3.557 ? . 3_577 H(3) O(8) 3.465 ? . 2_546 H(3) N(4) 3.592 ? . 3_577 H(4) O(9) 3.595 ? . 3_676 H(5) O(8) 3.391 ? . . H(6) O(8) 3.181 ? . . H(6) C(10) 3.429 ? . 3_677 H(6) H(1) 3.153 ? . 3_677 #============================================================================== data___BaPt-5H2O _database_code_depnum_ccdc_archive 'CCDC 829257' #TrackingRef '8000_web_deposit_cif_file_0_AtsushiKobayashi_1320378298.MPt-nH2O.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H16 Ba N4 O9 Pt ' _chemical_formula_moiety 'C14 H16 Ba N4 O9 Pt ' _chemical_formula_weight 716.72 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 7.3068(19) _cell_length_b 17.634(5) _cell_length_c 15.226(4) _cell_angle_alpha 90.0000 _cell_angle_beta 94.4477(11) _cell_angle_gamma 90.0000 _cell_volume 1955.9(9) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5596 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 1.00 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 2.434 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1336.00 _exptl_absorpt_coefficient_mu 9.171 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.025 _exptl_absorpt_correction_T_max 1.000 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 15324 _diffrn_reflns_av_R_equivalents 0.052 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.995 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_ambient_temperature 150.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The highest residual electron density is observed near the Ba1 atom. ; _reflns_number_total 4476 _reflns_number_gt 3525 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.0839 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4476 _refine_ls_number_parameters 263 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0020 _refine_diff_density_max 2.18 _refine_diff_density_min -1.49 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ba Ba -0.324 2.282 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.21189(4) 1.026412(16) 0.53509(2) 0.01267(8) Uani 1.00 1 d . . . Ba(1) Ba 0.24590(6) 0.95529(2) -0.07911(3) 0.01435(12) Uani 1.00 1 d . . . O(1) O 0.1270(7) 1.0259(2) 0.0767(3) 0.0193(12) Uani 1.00 1 d . . . O(2) O 0.4138(7) 0.9829(2) 0.0951(3) 0.0177(12) Uani 1.00 1 d . . . O(3) O 0.5854(8) 0.6916(3) 0.3749(3) 0.0242(13) Uani 1.00 1 d . . . O(4) O 0.6053(7) 0.6643(2) 0.5177(3) 0.0204(13) Uani 1.00 1 d . . . O(5) O 0.2053(8) 1.1116(3) -0.0939(3) 0.0317(16) Uani 1.00 1 d . . . O(6) O 0.5270(8) 0.8467(3) -0.0495(4) 0.0367(17) Uani 1.00 1 d . . . O(7) O 0.6696(10) 1.2135(4) 0.8304(4) 0.052(2) Uani 1.00 1 d . . . O(8) O 0.8153(14) 1.2585(7) 0.2772(6) 0.145(5) Uani 1.00 1 d . . . O(9) O 0.9701(19) 0.2225(12) 0.7376(9) 0.273(11) Uani 1.00 1 d . . . N(1) N 0.2343(8) 1.0298(3) 0.4016(4) 0.0118(13) Uani 1.00 1 d . . . N(2) N 0.3188(8) 0.9217(3) 0.5163(4) 0.0113(13) Uani 1.00 1 d . . . N(3) N 0.0586(9) 1.1890(4) 0.5504(5) 0.0295(18) Uani 1.00 1 d . . . N(4) N 0.2097(9) 1.0016(4) 0.7364(4) 0.0231(16) Uani 1.00 1 d . . . C(1) C 0.1857(10) 1.0879(4) 0.3479(5) 0.0167(17) Uani 1.00 1 d . . . C(2) C 0.1971(11) 1.0841(4) 0.2585(5) 0.0205(18) Uani 1.00 1 d . . . C(3) C 0.2641(9) 1.0188(4) 0.2212(5) 0.0130(16) Uani 1.00 1 d . . . C(4) C 0.3213(10) 0.9589(4) 0.2774(5) 0.0164(17) Uani 1.00 1 d . . . C(5) C 0.3006(9) 0.9660(4) 0.3669(5) 0.0131(16) Uani 1.00 1 d . . . C(6) C 0.3517(9) 0.9047(4) 0.4304(5) 0.0116(16) Uani 1.00 1 d . . . C(7) C 0.4257(9) 0.8354(4) 0.4081(5) 0.0140(17) Uani 1.00 1 d . . . C(8) C 0.4712(10) 0.7821(4) 0.4734(5) 0.0155(17) Uani 1.00 1 d . . . C(9) C 0.4331(10) 0.8000(4) 0.5587(5) 0.0172(17) Uani 1.00 1 d . . . C(10) C 0.3582(11) 0.8692(4) 0.5777(5) 0.0188(18) Uani 1.00 1 d . . . C(11) C 0.2696(10) 1.0090(4) 0.1243(5) 0.0139(16) Uani 1.00 1 d . . . C(12) C 0.5592(10) 0.7068(4) 0.4535(6) 0.0194(19) Uani 1.00 1 d . . . C(13) C 0.1154(11) 1.1284(4) 0.5462(5) 0.0182(18) Uani 1.00 1 d . . . C(14) C 0.2070(9) 1.0142(4) 0.6624(5) 0.0169(17) Uani 1.00 1 d . . . H(1) H 0.1418 1.1332 0.3727 0.020 Uiso 1.00 1 c R . . H(2) H 0.1593 1.1260 0.2223 0.025 Uiso 1.00 1 c R . . H(3) H 0.3732 0.9143 0.2547 0.020 Uiso 1.00 1 c R . . H(4) H 0.4450 0.8245 0.3484 0.017 Uiso 1.00 1 c R . . H(5) H 0.4590 0.7642 0.6046 0.021 Uiso 1.00 1 c R . . H(6) H 0.3337 0.8799 0.6368 0.023 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.01432(16) 0.01338(16) 0.01042(16) 0.00027(12) 0.00172(12) -0.00093(12) Ba(1) 0.0169(2) 0.0152(2) 0.0111(2) -0.00260(19) 0.0014(2) 0.00021(19) O(1) 0.019(2) 0.026(3) 0.013(3) -0.007(2) -0.004(2) -0.002(2) O(2) 0.018(2) 0.023(3) 0.013(3) -0.001(2) 0.005(2) 0.007(2) O(3) 0.036(3) 0.023(3) 0.014(3) 0.006(2) -0.001(2) -0.001(2) O(4) 0.024(3) 0.015(2) 0.023(3) 0.008(2) 0.002(2) 0.005(2) O(5) 0.060(4) 0.015(3) 0.024(3) -0.007(2) 0.026(3) -0.003(2) O(6) 0.031(3) 0.018(3) 0.060(5) -0.002(2) 0.000(3) -0.002(3) O(7) 0.068(5) 0.048(4) 0.039(4) 0.005(3) -0.006(4) 0.004(3) O(8) 0.076(7) 0.310(16) 0.056(7) -0.082(8) 0.034(6) -0.057(8) O(9) 0.135(12) 0.60(3) 0.096(11) -0.142(17) 0.071(10) -0.164(16) N(1) 0.021(3) 0.007(3) 0.007(3) -0.003(2) -0.002(2) 0.003(2) N(2) 0.010(3) 0.012(3) 0.013(3) -0.003(2) 0.009(2) 0.002(2) N(3) 0.026(4) 0.026(4) 0.036(5) 0.005(3) 0.000(3) -0.002(3) N(4) 0.024(3) 0.036(4) 0.010(3) -0.002(3) 0.002(3) -0.005(3) C(1) 0.021(4) 0.017(4) 0.011(4) 0.002(3) -0.005(3) 0.002(3) C(2) 0.027(4) 0.017(4) 0.017(4) -0.000(3) 0.003(3) 0.000(3) C(3) 0.013(3) 0.013(3) 0.013(4) -0.001(3) 0.003(3) 0.003(3) C(4) 0.022(4) 0.016(4) 0.012(4) 0.006(3) 0.003(3) 0.003(3) C(5) 0.008(3) 0.015(4) 0.016(4) 0.000(3) -0.001(3) -0.000(3) C(6) 0.011(3) 0.009(3) 0.015(4) -0.004(3) -0.000(3) -0.004(3) C(7) 0.011(3) 0.012(3) 0.019(4) -0.003(3) 0.005(3) -0.002(3) C(8) 0.012(3) 0.014(4) 0.020(4) 0.002(3) 0.001(3) -0.002(3) C(9) 0.020(4) 0.015(4) 0.016(4) 0.002(3) -0.001(3) 0.007(3) C(10) 0.027(4) 0.018(4) 0.012(4) -0.003(3) 0.002(3) -0.003(3) C(11) 0.020(4) 0.011(3) 0.012(4) -0.006(3) 0.007(3) -0.004(3) C(12) 0.014(4) 0.017(4) 0.028(5) -0.004(3) 0.003(3) -0.006(3) C(13) 0.020(4) 0.015(4) 0.020(4) -0.001(3) 0.006(3) 0.000(3) C(14) 0.006(3) 0.022(4) 0.024(5) -0.001(3) 0.003(3) -0.006(3) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) N(1) 2.053(6) yes . . Pt(1) N(2) 2.034(5) yes . . Pt(1) C(13) 1.944(7) yes . . Pt(1) C(14) 1.953(8) yes . . Ba(1) O(1) 2.873(5) yes . . Ba(1) O(1) 2.748(5) yes . 3_575 Ba(1) O(2) 2.877(5) yes . . Ba(1) O(2) 2.743(5) yes . 3_675 Ba(1) O(3) 2.907(5) yes . 4_464 Ba(1) O(4) 2.812(5) yes . 4_464 Ba(1) O(5) 2.779(5) yes . . Ba(1) O(6) 2.818(5) yes . . Ba(1) N(4) 2.918(6) yes . 1_554 Ba(1) C(11) 3.230(7) yes . . Ba(1) C(12) 3.223(8) yes . 4_464 O(1) C(11) 1.258(9) yes . . O(2) C(11) 1.262(9) yes . . O(3) C(12) 1.256(10) yes . . O(4) C(12) 1.258(10) yes . . N(1) C(1) 1.341(9) yes . . N(1) C(5) 1.349(9) yes . . N(2) C(6) 1.381(10) yes . . N(2) C(10) 1.331(9) yes . . N(3) C(13) 1.150(10) yes . . N(4) C(14) 1.147(11) yes . . C(1) C(2) 1.372(11) yes . . C(2) C(3) 1.391(10) yes . . C(3) C(4) 1.403(10) yes . . C(3) C(11) 1.489(11) yes . . C(4) C(5) 1.388(11) yes . . C(5) C(6) 1.478(10) yes . . C(6) C(7) 1.389(10) yes . . C(7) C(8) 1.391(10) yes . . C(8) C(9) 1.386(11) yes . . C(8) C(12) 1.516(11) yes . . C(9) C(10) 1.378(10) yes . . C(1) H(1) 0.950 no . . C(2) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(7) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(10) H(6) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Pt(1) N(2) 80.0(2) yes . . . N(1) Pt(1) C(13) 96.7(2) yes . . . N(1) Pt(1) C(14) 174.2(2) yes . . . N(2) Pt(1) C(13) 176.5(3) yes . . . N(2) Pt(1) C(14) 94.4(2) yes . . . C(13) Pt(1) C(14) 88.9(3) yes . . . O(1) Ba(1) O(1) 64.73(15) yes . . 3_575 O(1) Ba(1) O(2) 45.56(14) yes . . . O(1) Ba(1) O(2) 103.61(15) yes . . 3_675 O(1) Ba(1) O(3) 116.30(15) yes . . 4_464 O(1) Ba(1) O(4) 75.27(15) yes . . 4_464 O(1) Ba(1) O(5) 66.41(16) yes . . . O(1) Ba(1) O(6) 115.20(17) yes . . . O(1) Ba(1) N(4) 131.54(17) yes . . 1_554 O(1) Ba(1) C(11) 22.83(16) yes . . . O(1) Ba(1) C(12) 95.64(19) yes . . 4_464 O(1) Ba(1) O(2) 108.66(15) yes 3_575 . . O(1) Ba(1) O(2) 149.28(15) yes 3_575 . 3_675 O(1) Ba(1) O(3) 74.26(15) yes 3_575 . 4_464 O(1) Ba(1) O(4) 71.37(15) yes 3_575 . 4_464 O(1) Ba(1) O(5) 77.40(17) yes 3_575 . . O(1) Ba(1) O(6) 142.27(16) yes 3_575 . . O(1) Ba(1) N(4) 87.88(17) yes 3_575 . 1_554 O(1) Ba(1) C(11) 86.07(17) yes 3_575 . . O(1) Ba(1) C(12) 70.91(17) yes 3_575 . 4_464 O(2) Ba(1) O(2) 71.94(15) yes . . 3_675 O(2) Ba(1) O(3) 120.54(15) yes . . 4_464 O(2) Ba(1) O(4) 77.89(15) yes . . 4_464 O(2) Ba(1) O(5) 86.69(15) yes . . . O(2) Ba(1) O(6) 73.38(17) yes . . . O(2) Ba(1) N(4) 147.24(16) yes . . 1_554 O(2) Ba(1) C(11) 22.93(17) yes . . . O(2) Ba(1) C(12) 99.38(19) yes . . 4_464 O(2) Ba(1) O(3) 133.19(16) yes 3_675 . 4_464 O(2) Ba(1) O(4) 135.65(15) yes 3_675 . 4_464 O(2) Ba(1) O(5) 71.95(17) yes 3_675 . . O(2) Ba(1) O(6) 68.29(16) yes 3_675 . . O(2) Ba(1) N(4) 79.52(17) yes 3_675 . 1_554 O(2) Ba(1) C(11) 89.26(17) yes 3_675 . . O(2) Ba(1) C(12) 139.80(17) yes 3_675 . 4_464 O(3) Ba(1) O(4) 45.68(16) yes 4_464 . 4_464 O(3) Ba(1) O(5) 145.66(16) yes 4_464 . . O(3) Ba(1) O(6) 73.05(16) yes 4_464 . . O(3) Ba(1) N(4) 90.73(17) yes 4_464 . 1_554 O(3) Ba(1) C(11) 118.89(17) yes 4_464 . . O(3) Ba(1) C(12) 22.9(2) yes 4_464 . 4_464 O(4) Ba(1) O(5) 138.14(17) yes 4_464 . . O(4) Ba(1) O(6) 72.43(17) yes 4_464 . . O(4) Ba(1) N(4) 134.84(17) yes 4_464 . 1_554 O(4) Ba(1) C(11) 73.25(17) yes 4_464 . . O(4) Ba(1) C(12) 22.77(19) yes 4_464 . 4_464 O(5) Ba(1) O(6) 139.33(17) yes . . . O(5) Ba(1) N(4) 69.10(18) yes . . 1_554 O(5) Ba(1) C(11) 77.53(17) yes . . . O(5) Ba(1) C(12) 148.04(19) yes . . 4_464 O(6) Ba(1) N(4) 110.77(19) yes . . 1_554 O(6) Ba(1) C(11) 93.54(19) yes . . . O(6) Ba(1) C(12) 71.62(18) yes . . 4_464 N(4) Ba(1) C(11) 146.61(18) yes 1_554 . . N(4) Ba(1) C(12) 112.9(2) yes 1_554 . 4_464 C(11) Ba(1) C(12) 96.0(2) yes . . 4_464 Ba(1) O(1) Ba(1) 115.27(17) yes . . 3_575 Ba(1) O(1) C(11) 94.7(4) yes . . . Ba(1) O(1) C(11) 143.1(5) yes 3_575 . . Ba(1) O(2) Ba(1) 108.06(17) yes . . 3_675 Ba(1) O(2) C(11) 94.5(4) yes . . . Ba(1) O(2) C(11) 132.3(4) yes 3_675 . . Ba(1) O(3) C(12) 92.8(4) yes 4_565 . . Ba(1) O(4) C(12) 97.3(4) yes 4_565 . . Pt(1) N(1) C(1) 126.0(5) yes . . . Pt(1) N(1) C(5) 115.0(4) yes . . . C(1) N(1) C(5) 118.9(6) yes . . . Pt(1) N(2) C(6) 115.3(4) yes . . . Pt(1) N(2) C(10) 126.6(5) yes . . . C(6) N(2) C(10) 118.1(6) yes . . . Ba(1) N(4) C(14) 173.3(6) yes 1_556 . . N(1) C(1) C(2) 122.3(7) yes . . . C(1) C(2) C(3) 119.7(7) yes . . . C(2) C(3) C(4) 118.1(7) yes . . . C(2) C(3) C(11) 122.6(6) yes . . . C(4) C(3) C(11) 119.2(6) yes . . . C(3) C(4) C(5) 118.7(6) yes . . . N(1) C(5) C(4) 122.0(6) yes . . . N(1) C(5) C(6) 115.7(6) yes . . . C(4) C(5) C(6) 122.3(6) yes . . . N(2) C(6) C(5) 114.0(6) yes . . . N(2) C(6) C(7) 121.4(6) yes . . . C(5) C(6) C(7) 124.5(7) yes . . . C(6) C(7) C(8) 119.8(7) yes . . . C(7) C(8) C(9) 117.6(6) yes . . . C(7) C(8) C(12) 122.0(7) yes . . . C(9) C(8) C(12) 120.4(7) yes . . . C(8) C(9) C(10) 120.7(7) yes . . . N(2) C(10) C(9) 122.4(7) yes . . . Ba(1) C(11) O(1) 62.4(4) yes . . . Ba(1) C(11) O(2) 62.6(3) yes . . . Ba(1) C(11) C(3) 168.6(4) yes . . . O(1) C(11) O(2) 124.2(7) yes . . . O(1) C(11) C(3) 117.3(6) yes . . . O(2) C(11) C(3) 118.6(6) yes . . . Ba(1) C(12) O(3) 64.3(4) yes 4_565 . . Ba(1) C(12) O(4) 60.0(4) yes 4_565 . . Ba(1) C(12) C(8) 177.3(6) yes 4_565 . . O(3) C(12) O(4) 124.2(7) yes . . . O(3) C(12) C(8) 118.4(7) yes . . . O(4) C(12) C(8) 117.4(7) yes . . . Pt(1) C(13) N(3) 178.1(7) yes . . . Pt(1) C(14) N(4) 174.8(7) yes . . . N(1) C(1) H(1) 118.8 no . . . C(2) C(1) H(1) 118.8 no . . . C(1) C(2) H(2) 120.1 no . . . C(3) C(2) H(2) 120.1 no . . . C(3) C(4) H(3) 120.6 no . . . C(5) C(4) H(3) 120.6 no . . . C(6) C(7) H(4) 120.1 no . . . C(8) C(7) H(4) 120.1 no . . . C(8) C(9) H(5) 119.7 no . . . C(10) C(9) H(5) 119.7 no . . . N(2) C(10) H(6) 118.8 no . . . C(9) C(10) H(6) 118.8 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Pt(1) N(2) C(6) -0.1(3) ? . . . . N(1) Pt(1) N(2) C(10) -179.8(5) ? . . . . N(2) Pt(1) N(1) C(1) 179.4(6) ? . . . . N(2) Pt(1) N(1) C(5) 1.0(5) ? . . . . N(1) Pt(1) C(13) N(3) -1(19) ? . . . . C(13) Pt(1) N(1) C(1) -1.8(6) ? . . . . C(13) Pt(1) N(1) C(5) 179.8(4) ? . . . . N(1) Pt(1) C(14) N(4) -14(9) ? . . . . C(14) Pt(1) N(1) C(1) -166(2) ? . . . . C(14) Pt(1) N(1) C(5) 16(2) ? . . . . N(2) Pt(1) C(13) N(3) 19(25) ? . . . . C(13) Pt(1) N(2) C(6) -20(4) ? . . . . C(13) Pt(1) N(2) C(10) 160(4) ? . . . . N(2) Pt(1) C(14) N(4) 0(6) ? . . . . C(14) Pt(1) N(2) C(6) -178.6(5) ? . . . . C(14) Pt(1) N(2) C(10) 1.7(6) ? . . . . C(13) Pt(1) C(14) N(4) -178(4) ? . . . . C(14) Pt(1) C(13) N(3) 177(16) ? . . . . O(1) Ba(1) O(1) C(11) 141.2(8) ? . . 3_575 3_575 O(1) Ba(1) O(1) C(11) 157.8(4) ? 3_575 . . . O(1) Ba(1) O(2) Ba(1) -131.8(2) ? . . . 3_675 O(1) Ba(1) O(2) C(11) 5.6(3) ? . . . . O(2) Ba(1) O(1) Ba(1) -163.4(3) ? . . . 3_575 O(2) Ba(1) O(1) C(11) -5.6(3) ? . . . . O(1) Ba(1) O(2) Ba(1) 33.22(19) ? . . 3_675 3_675 O(1) Ba(1) O(2) C(11) 147.3(6) ? . . 3_675 3_675 O(2) Ba(1) O(1) Ba(1) 149.75(18) ? 3_675 . . 3_575 O(2) Ba(1) O(1) C(11) -52.4(4) ? 3_675 . . . O(1) Ba(1) O(3) C(12) -27.5(4) ? . . 4_464 4_464 O(3) Ba(1) O(1) Ba(1) -55.4(2) ? 4_464 . . 3_575 O(3) Ba(1) O(1) C(11) 102.4(4) ? 4_464 . . . O(1) Ba(1) O(4) C(12) 152.8(4) ? . . 4_464 4_464 O(4) Ba(1) O(1) Ba(1) -76.05(19) ? 4_464 . . 3_575 O(4) Ba(1) O(1) C(11) 81.8(4) ? 4_464 . . . O(5) Ba(1) O(1) Ba(1) 86.7(2) ? . . . 3_575 O(5) Ba(1) O(1) C(11) -115.5(4) ? . . . . O(6) Ba(1) O(1) Ba(1) -138.11(18) ? . . . 3_575 O(6) Ba(1) O(1) C(11) 19.7(4) ? . . . . O(1) Ba(1) N(4) C(14) 170(5) ? . . 1_554 1_554 N(4) Ba(1) O(1) Ba(1) 61.8(2) ? 1_554 . . 3_575 N(4) Ba(1) O(1) C(11) -140.4(4) ? 1_554 . . . O(1) Ba(1) C(11) O(2) -169.7(7) ? . . . . O(1) Ba(1) C(11) C(3) 91(2) ? . . . . C(11) Ba(1) O(1) Ba(1) -157.8(5) ? . . . 3_575 O(1) Ba(1) C(12) O(3) 155.5(4) ? . . 4_464 4_464 O(1) Ba(1) C(12) O(4) -26.4(4) ? . . 4_464 4_464 O(1) Ba(1) C(12) C(8) -21(10) ? . . 4_464 4_464 C(12) Ba(1) O(1) Ba(1) -65.8(2) ? 4_464 . . 3_575 C(12) Ba(1) O(1) C(11) 92.0(4) ? 4_464 . . . O(1) Ba(1) O(2) Ba(1) -147.60(16) ? 3_575 . . 3_675 O(1) Ba(1) O(2) C(11) -10.2(4) ? 3_575 . . . O(2) Ba(1) O(1) Ba(1) 12.4(2) ? . . 3_575 3_575 O(2) Ba(1) O(1) C(11) 153.7(7) ? . . 3_575 3_575 O(1) Ba(1) O(2) Ba(1) 96.3(3) ? 3_575 . 3_675 3_675 O(1) Ba(1) O(2) C(11) -149.6(5) ? 3_575 . 3_675 3_675 O(2) Ba(1) O(1) Ba(1) -73.4(3) ? 3_675 . 3_575 3_575 O(2) Ba(1) O(1) C(11) 67.8(8) ? 3_675 . 3_575 3_575 O(1) Ba(1) O(3) C(12) -78.1(4) ? 3_575 . 4_464 4_464 O(3) Ba(1) O(1) Ba(1) 129.9(2) ? 4_464 . 3_575 3_575 O(3) Ba(1) O(1) C(11) -88.8(7) ? 4_464 . 3_575 3_575 O(1) Ba(1) O(4) C(12) 84.9(4) ? 3_575 . 4_464 4_464 O(4) Ba(1) O(1) Ba(1) 82.1(2) ? 4_464 . 3_575 3_575 O(4) Ba(1) O(1) C(11) -136.7(7) ? 4_464 . 3_575 3_575 O(5) Ba(1) O(1) Ba(1) -69.6(2) ? . . 3_575 3_575 O(5) Ba(1) O(1) C(11) 71.6(7) ? . . 3_575 3_575 O(6) Ba(1) O(1) Ba(1) 99.2(3) ? . . 3_575 3_575 O(6) Ba(1) O(1) C(11) -119.6(7) ? . . 3_575 3_575 O(1) Ba(1) N(4) C(14) -137(5) ? 3_575 . 1_554 1_554 N(4) Ba(1) O(1) Ba(1) -138.7(2) ? 1_554 . 3_575 3_575 N(4) Ba(1) O(1) C(11) 2.5(7) ? 1_554 . 3_575 3_575 O(1) Ba(1) C(11) O(1) -20.0(4) ? 3_575 . . . O(1) Ba(1) C(11) O(2) 170.3(4) ? 3_575 . . . O(1) Ba(1) C(11) C(3) 71(2) ? 3_575 . . . C(11) Ba(1) O(1) Ba(1) 8.4(2) ? . . 3_575 3_575 C(11) Ba(1) O(1) C(11) 149.7(7) ? . . 3_575 3_575 O(1) Ba(1) C(12) O(3) 94.7(4) ? 3_575 . 4_464 4_464 O(1) Ba(1) C(12) O(4) -87.2(4) ? 3_575 . 4_464 4_464 O(1) Ba(1) C(12) C(8) -81(10) ? 3_575 . 4_464 4_464 C(12) Ba(1) O(1) Ba(1) 106.2(2) ? 4_464 . 3_575 3_575 C(12) Ba(1) O(1) C(11) -112.6(7) ? 4_464 . 3_575 3_575 O(2) Ba(1) O(2) C(11) 114.0(6) ? . . 3_675 3_675 O(2) Ba(1) O(2) C(11) 137.4(4) ? 3_675 . . . O(2) Ba(1) O(3) C(12) 24.6(5) ? . . 4_464 4_464 O(3) Ba(1) O(2) Ba(1) 130.05(17) ? 4_464 . . 3_675 O(3) Ba(1) O(2) C(11) -92.6(4) ? 4_464 . . . O(2) Ba(1) O(4) C(12) -160.4(4) ? . . 4_464 4_464 O(4) Ba(1) O(2) Ba(1) 147.1(2) ? 4_464 . . 3_675 O(4) Ba(1) O(2) C(11) -75.6(4) ? 4_464 . . . O(5) Ba(1) O(2) Ba(1) -72.09(19) ? . . . 3_675 O(5) Ba(1) O(2) C(11) 65.3(4) ? . . . . O(6) Ba(1) O(2) Ba(1) 72.02(19) ? . . . 3_675 O(6) Ba(1) O(2) C(11) -150.6(4) ? . . . . O(2) Ba(1) N(4) C(14) 101(5) ? . . 1_554 1_554 N(4) Ba(1) O(2) Ba(1) -30.7(3) ? 1_554 . . 3_675 N(4) Ba(1) O(2) C(11) 106.7(4) ? 1_554 . . . O(2) Ba(1) C(11) O(1) 169.7(7) ? . . . . O(2) Ba(1) C(11) C(3) -99(2) ? . . . . C(11) Ba(1) O(2) Ba(1) -137.4(4) ? . . . 3_675 O(2) Ba(1) C(12) O(3) -158.7(4) ? . . 4_464 4_464 O(2) Ba(1) C(12) O(4) 19.4(4) ? . . 4_464 4_464 O(2) Ba(1) C(12) C(8) 25(10) ? . . 4_464 4_464 C(12) Ba(1) O(2) Ba(1) 139.50(19) ? 4_464 . . 3_675 C(12) Ba(1) O(2) C(11) -83.1(4) ? 4_464 . . . O(2) Ba(1) O(3) C(12) 118.0(4) ? 3_675 . 4_464 4_464 O(3) Ba(1) O(2) Ba(1) -115.3(2) ? 4_464 . 3_675 3_675 O(3) Ba(1) O(2) C(11) -1.2(7) ? 4_464 . 3_675 3_675 O(2) Ba(1) O(4) C(12) -112.7(4) ? 3_675 . 4_464 4_464 O(4) Ba(1) O(2) Ba(1) -49.5(2) ? 4_464 . 3_675 3_675 O(4) Ba(1) O(2) C(11) 64.5(6) ? 4_464 . 3_675 3_675 O(5) Ba(1) O(2) Ba(1) 92.43(19) ? . . 3_675 3_675 O(5) Ba(1) O(2) C(11) -153.5(6) ? . . 3_675 3_675 O(6) Ba(1) O(2) Ba(1) -78.8(2) ? . . 3_675 3_675 O(6) Ba(1) O(2) C(11) 35.2(6) ? . . 3_675 3_675 O(2) Ba(1) N(4) C(14) 71(5) ? 3_675 . 1_554 1_554 N(4) Ba(1) O(2) Ba(1) 163.7(2) ? 1_554 . 3_675 3_675 N(4) Ba(1) O(2) C(11) -82.3(6) ? 1_554 . 3_675 3_675 O(2) Ba(1) C(11) O(1) 129.6(4) ? 3_675 . . . O(2) Ba(1) C(11) O(2) -40.1(4) ? 3_675 . . . O(2) Ba(1) C(11) C(3) -139(2) ? 3_675 . . . C(11) Ba(1) O(2) Ba(1) 15.30(19) ? . . 3_675 3_675 C(11) Ba(1) O(2) C(11) 129.3(6) ? . . 3_675 3_675 O(2) Ba(1) C(12) O(3) -85.6(5) ? 3_675 . 4_464 4_464 O(2) Ba(1) C(12) O(4) 92.5(5) ? 3_675 . 4_464 4_464 O(2) Ba(1) C(12) C(8) 98(10) ? 3_675 . 4_464 4_464 C(12) Ba(1) O(2) Ba(1) -83.1(3) ? 4_464 . 3_675 3_675 C(12) Ba(1) O(2) C(11) 30.9(7) ? 4_464 . 3_675 3_675 O(3) Ba(1) O(4) C(12) -1.0(4) ? 4_464 . 4_464 4_464 O(4) Ba(1) O(3) C(12) 1.0(4) ? 4_464 . 4_464 4_464 O(5) Ba(1) O(3) C(12) -113.6(4) ? . . 4_464 4_464 O(6) Ba(1) O(3) C(12) 82.8(4) ? . . 4_464 4_464 O(3) Ba(1) N(4) C(14) -63(5) ? 4_464 . 1_554 1_554 N(4) Ba(1) O(3) C(12) -165.7(4) ? 1_554 . 4_464 4_464 O(3) Ba(1) C(11) O(1) -89.6(4) ? 4_464 . . . O(3) Ba(1) C(11) O(2) 100.7(4) ? 4_464 . . . O(3) Ba(1) C(11) C(3) 2(2) ? 4_464 . . . C(11) Ba(1) O(3) C(12) -1.8(5) ? . . 4_464 4_464 O(3) Ba(1) C(12) O(4) 178.1(7) ? 4_464 . 4_464 4_464 O(3) Ba(1) C(12) C(8) -176(10) ? 4_464 . 4_464 4_464 O(5) Ba(1) O(4) C(12) 128.7(4) ? . . 4_464 4_464 O(6) Ba(1) O(4) C(12) -84.2(4) ? . . 4_464 4_464 O(4) Ba(1) N(4) C(14) -76(5) ? 4_464 . 1_554 1_554 N(4) Ba(1) O(4) C(12) 17.9(5) ? 1_554 . 4_464 4_464 O(4) Ba(1) C(11) O(1) -91.7(4) ? 4_464 . . . O(4) Ba(1) C(11) O(2) 98.6(4) ? 4_464 . . . O(4) Ba(1) C(11) C(3) -0(2) ? 4_464 . . . C(11) Ba(1) O(4) C(12) 176.4(4) ? . . 4_464 4_464 O(4) Ba(1) C(12) O(3) -178.1(7) ? 4_464 . 4_464 4_464 O(4) Ba(1) C(12) C(8) 6(10) ? 4_464 . 4_464 4_464 O(5) Ba(1) N(4) C(14) 146(5) ? . . 1_554 1_554 O(5) Ba(1) C(11) O(1) 57.9(4) ? . . . . O(5) Ba(1) C(11) O(2) -111.8(4) ? . . . . O(5) Ba(1) C(11) C(3) 149(2) ? . . . . O(5) Ba(1) C(12) O(3) 102.4(5) ? . . 4_464 4_464 O(5) Ba(1) C(12) O(4) -79.5(5) ? . . 4_464 4_464 O(5) Ba(1) C(12) C(8) -74(11) ? . . 4_464 4_464 O(6) Ba(1) N(4) C(14) 9(5) ? . . 1_554 1_554 O(6) Ba(1) C(11) O(1) -162.2(4) ? . . . . O(6) Ba(1) C(11) O(2) 28.1(4) ? . . . . O(6) Ba(1) C(11) C(3) -71(2) ? . . . . O(6) Ba(1) C(12) O(3) -89.8(4) ? . . 4_464 4_464 O(6) Ba(1) C(12) O(4) 88.3(4) ? . . 4_464 4_464 O(6) Ba(1) C(12) C(8) 94(10) ? . . 4_464 4_464 N(4) Ba(1) C(11) O(1) 60.1(5) ? 1_554 . . . N(4) Ba(1) C(11) O(2) -109.6(4) ? 1_554 . . . N(4) Ba(1) C(11) C(3) 152(2) ? 1_554 . . . C(11) Ba(1) N(4) C(14) 143(5) ? . . 1_554 1_554 N(4) Ba(1) C(12) O(3) 15.5(5) ? 1_554 . 4_464 4_464 N(4) Ba(1) C(12) O(4) -166.3(4) ? 1_554 . 4_464 4_464 N(4) Ba(1) C(12) C(8) -160(10) ? 1_554 . 4_464 4_464 C(12) Ba(1) N(4) C(14) -69(5) ? 4_464 . 1_554 1_554 C(11) Ba(1) C(12) O(3) 178.4(4) ? . . 4_464 4_464 C(11) Ba(1) C(12) O(4) -3.5(4) ? . . 4_464 4_464 C(11) Ba(1) C(12) C(8) 2(8) ? . . 4_464 4_464 C(12) Ba(1) C(11) O(1) -90.3(4) ? 4_464 . . . C(12) Ba(1) C(11) O(2) 100.0(4) ? 4_464 . . . C(12) Ba(1) C(11) C(3) 1.1(16) ? 4_464 . . . Ba(1) O(1) C(11) O(2) 11.1(7) ? . . . . Ba(1) O(1) C(11) C(3) -167.1(5) ? . . . . Ba(1) O(1) C(11) Ba(1) 145.4(7) ? 3_575 . . . Ba(1) O(1) C(11) O(2) 156.4(5) ? 3_575 . . . Ba(1) O(1) C(11) C(3) -21.8(11) ? 3_575 . . . Ba(1) O(2) C(11) O(1) -11.0(7) ? . . . . Ba(1) O(2) C(11) C(3) 167.1(5) ? . . . . Ba(1) O(2) C(11) Ba(1) 119.4(5) ? 3_675 . . . Ba(1) O(2) C(11) O(1) 108.4(7) ? 3_675 . . . Ba(1) O(2) C(11) C(3) -73.4(8) ? 3_675 . . . Ba(1) O(3) C(12) O(4) 2.0(8) ? 4_565 . . . Ba(1) O(3) C(12) C(8) -179.8(5) ? 4_565 . . . Ba(1) O(4) C(12) O(3) -2.0(8) ? 4_565 . . . Ba(1) O(4) C(12) C(8) 179.7(5) ? 4_565 . . . Pt(1) N(1) C(1) C(2) -176.8(5) ? . . . . Pt(1) N(1) C(5) C(4) 179.0(5) ? . . . . Pt(1) N(1) C(5) C(6) -1.7(7) ? . . . . C(1) N(1) C(5) C(4) 0.5(8) ? . . . . C(1) N(1) C(5) C(6) 179.8(5) ? . . . . C(5) N(1) C(1) C(2) 1.5(11) ? . . . . Pt(1) N(2) C(6) C(5) -0.7(7) ? . . . . Pt(1) N(2) C(6) C(7) 179.6(5) ? . . . . Pt(1) N(2) C(10) C(9) -179.0(5) ? . . . . C(6) N(2) C(10) C(9) 1.3(10) ? . . . . C(10) N(2) C(6) C(5) 179.0(6) ? . . . . C(10) N(2) C(6) C(7) -0.7(10) ? . . . . Ba(1) N(4) C(14) Pt(1) 16(11) ? 1_556 . . . N(1) C(1) C(2) C(3) -1.2(12) ? . . . . C(1) C(2) C(3) C(4) -1.1(11) ? . . . . C(1) C(2) C(3) C(11) 176.2(7) ? . . . . C(2) C(3) C(4) C(5) 3.0(10) ? . . . . C(2) C(3) C(11) Ba(1) -133(2) ? . . . . C(2) C(3) C(11) O(1) -47.1(10) ? . . . . C(2) C(3) C(11) O(2) 134.6(7) ? . . . . C(4) C(3) C(11) Ba(1) 45(2) ? . . . . C(4) C(3) C(11) O(1) 130.2(7) ? . . . . C(4) C(3) C(11) O(2) -48.2(9) ? . . . . C(11) C(3) C(4) C(5) -174.4(6) ? . . . . C(3) C(4) C(5) N(1) -2.7(11) ? . . . . C(3) C(4) C(5) C(6) 178.0(6) ? . . . . N(1) C(5) C(6) N(2) 1.6(9) ? . . . . N(1) C(5) C(6) C(7) -178.7(6) ? . . . . C(4) C(5) C(6) N(2) -179.1(6) ? . . . . C(4) C(5) C(6) C(7) 0.6(10) ? . . . . N(2) C(6) C(7) C(8) -1.2(10) ? . . . . C(5) C(6) C(7) C(8) 179.1(6) ? . . . . C(6) C(7) C(8) C(9) 2.5(10) ? . . . . C(6) C(7) C(8) C(12) -177.5(6) ? . . . . C(7) C(8) C(9) C(10) -2.0(11) ? . . . . C(7) C(8) C(12) Ba(1) -178(9) ? . . . 4_565 C(7) C(8) C(12) O(3) -2.5(11) ? . . . . C(7) C(8) C(12) O(4) 175.9(7) ? . . . . C(9) C(8) C(12) Ba(1) 2(9) ? . . . 4_565 C(9) C(8) C(12) O(3) 177.5(7) ? . . . . C(9) C(8) C(12) O(4) -4.2(10) ? . . . . C(12) C(8) C(9) C(10) 178.1(7) ? . . . . C(8) C(9) C(10) N(2) 0.1(10) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) Pt(1) 3.3293(4) ? . 3_576 Pt(1) C(6) 3.414(7) ? . 3_676 O(1) O(3) 3.416(7) ? . 2_555 O(1) O(4) 3.244(7) ? . 2_555 O(1) C(12) 3.485(9) ? . 2_555 O(3) O(1) 3.416(7) ? . 2_545 O(3) O(8) 2.745(12) ? . 2_645 O(3) N(3) 3.469(8) ? . 3_676 O(3) C(2) 3.366(9) ? . 2_545 O(4) O(1) 3.244(7) ? . 2_545 O(4) O(5) 2.787(8) ? . 2_545 O(4) O(7) 2.866(9) ? . 2_646 O(5) O(4) 2.787(8) ? . 2_555 O(5) O(8) 3.161(13) ? . 4_474 O(5) O(9) 3.561(17) ? . 1_464 O(5) C(9) 3.526(9) ? . 2_555 O(5) C(12) 3.430(10) ? . 2_555 O(6) N(3) 2.850(9) ? . 2_545 O(7) O(4) 2.866(9) ? . 2_656 O(7) O(8) 2.697(12) ? . 4_475 O(7) O(9) 2.707(16) ? . 1_565 O(7) C(1) 3.514(10) ? . 4_575 O(7) C(4) 3.458(10) ? . 3_676 O(7) C(9) 3.583(10) ? . 2_656 O(8) O(3) 2.745(12) ? . 2_655 O(8) O(5) 3.161(13) ? . 4_575 O(8) O(7) 2.697(12) ? . 4_574 O(8) O(9) 2.569(17) ? . 4_464 O(8) C(9) 3.362(13) ? . 3_676 O(8) C(10) 3.464(14) ? . 3_676 O(9) O(5) 3.561(17) ? . 1_646 O(9) O(7) 2.707(16) ? . 1_545 O(9) O(8) 2.569(17) ? . 4_565 O(9) N(3) 3.029(17) ? . 1_645 O(9) C(9) 3.413(17) ? . 2_646 O(9) C(13) 3.584(18) ? . 1_645 N(1) N(2) 3.511(8) ? . 3_676 N(1) C(10) 3.463(9) ? . 3_676 N(1) C(14) 3.385(9) ? . 3_576 N(2) N(1) 3.511(8) ? . 3_676 N(2) N(3) 3.465(9) ? . 3_576 N(2) C(13) 3.359(9) ? . 3_576 N(3) O(3) 3.469(8) ? . 3_676 N(3) O(6) 2.850(9) ? . 2_555 N(3) O(9) 3.029(17) ? . 1_465 N(3) N(2) 3.465(9) ? . 3_576 N(3) C(6) 3.456(10) ? . 3_576 N(3) C(8) 3.520(10) ? . 3_676 N(3) C(12) 3.347(10) ? . 3_676 N(4) C(1) 3.451(10) ? . 3_576 N(4) C(2) 3.341(10) ? . 3_576 N(4) C(3) 3.589(9) ? . 3_576 N(4) C(4) 3.519(10) ? . 3_676 C(1) O(7) 3.514(10) ? . 4_474 C(1) N(4) 3.451(10) ? . 3_576 C(1) C(10) 3.518(10) ? . 3_676 C(1) C(14) 3.380(10) ? . 3_576 C(2) O(3) 3.366(9) ? . 2_555 C(2) N(4) 3.341(10) ? . 3_576 C(3) N(4) 3.589(9) ? . 3_576 C(4) O(7) 3.458(10) ? . 3_676 C(4) N(4) 3.519(10) ? . 3_676 C(4) C(14) 3.529(10) ? . 3_676 C(6) Pt(1) 3.414(7) ? . 3_676 C(6) N(3) 3.456(10) ? . 3_576 C(6) C(13) 3.508(10) ? . 3_576 C(7) C(13) 3.432(10) ? . 3_676 C(8) N(3) 3.520(10) ? . 3_676 C(8) C(13) 3.442(11) ? . 3_676 C(9) O(5) 3.526(9) ? . 2_545 C(9) O(7) 3.583(10) ? . 2_646 C(9) O(8) 3.362(13) ? . 3_676 C(9) O(9) 3.413(17) ? . 2_656 C(10) O(8) 3.464(14) ? . 3_676 C(10) N(1) 3.463(9) ? . 3_676 C(10) C(1) 3.518(10) ? . 3_676 C(12) O(1) 3.485(9) ? . 2_545 C(12) O(5) 3.430(10) ? . 2_545 C(12) N(3) 3.347(10) ? . 3_676 C(13) O(9) 3.584(18) ? . 1_465 C(13) N(2) 3.359(9) ? . 3_576 C(13) C(6) 3.508(10) ? . 3_576 C(13) C(7) 3.432(10) ? . 3_676 C(13) C(8) 3.442(11) ? . 3_676 C(14) N(1) 3.385(9) ? . 3_576 C(14) C(1) 3.380(10) ? . 3_576 C(14) C(4) 3.529(10) ? . 3_676 O(3) H(2) 2.513 ? . 2_545 O(5) H(5) 2.946 ? . 2_555 O(7) H(1) 2.789 ? . 4_575 O(7) H(2) 3.272 ? . 4_575 O(7) H(3) 2.606 ? . 3_676 O(7) H(4) 2.866 ? . 3_676 O(7) H(5) 2.954 ? . 2_656 O(8) H(1) 3.486 ? . 1_655 O(8) H(2) 3.578 ? . 1_655 O(8) H(4) 2.932 ? . 2_655 O(8) H(5) 2.824 ? . 3_676 O(8) H(6) 3.013 ? . 3_676 O(9) H(2) 3.503 ? . 4_565 O(9) H(3) 3.488 ? . 3_666 O(9) H(4) 3.314 ? . 3_666 O(9) H(5) 2.528 ? . 2_646 N(4) H(3) 3.382 ? . 3_676 C(1) H(6) 3.547 ? . 3_676 C(9) H(1) 3.409 ? . 3_676 C(12) H(2) 3.329 ? . 2_545 C(13) H(4) 3.575 ? . 3_676 C(14) H(3) 3.463 ? . 3_676 H(1) O(7) 2.789 ? . 4_474 H(1) O(8) 3.486 ? . 1_455 H(1) C(9) 3.409 ? . 3_676 H(1) H(5) 3.427 ? . 3_676 H(1) H(6) 3.474 ? . 3_576 H(2) O(3) 2.513 ? . 2_555 H(2) O(7) 3.272 ? . 4_474 H(2) O(8) 3.578 ? . 1_455 H(2) O(9) 3.503 ? . 4_464 H(2) C(12) 3.329 ? . 2_555 H(3) O(7) 2.606 ? . 3_676 H(3) O(9) 3.488 ? . 3_666 H(3) N(4) 3.382 ? . 3_676 H(3) C(14) 3.463 ? . 3_676 H(4) O(7) 2.866 ? . 3_676 H(4) O(8) 2.932 ? . 2_645 H(4) O(9) 3.314 ? . 3_666 H(4) C(13) 3.575 ? . 3_676 H(5) O(5) 2.946 ? . 2_545 H(5) O(7) 2.954 ? . 2_646 H(5) O(8) 2.824 ? . 3_676 H(5) O(9) 2.528 ? . 2_656 H(5) H(1) 3.427 ? . 3_676 H(6) O(8) 3.013 ? . 3_676 H(6) C(1) 3.547 ? . 3_676 H(6) H(1) 3.474 ? . 3_576 #===END #============================================================================== data___SrPt-3H2O _database_code_depnum_ccdc_archive 'CCDC 848114' #TrackingRef '8000_web_deposit_cif_file_0_AtsushiKobayashi_1320378298.MPt-nH2O.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C14 H12 N4 O7 Pt Sr ' _chemical_formula_moiety 'C14 H12 N4 O7 Pt Sr ' _chemical_formula_weight 630.98 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 7.072(2) _cell_length_b 10.385(4) _cell_length_c 12.842(4) _cell_angle_alpha 100.695(6) _cell_angle_beta 91.181(6) _cell_angle_gamma 94.614(6) _cell_volume 923.2(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2568 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.1 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour yellow _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.270 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 592.00 _exptl_absorpt_coefficient_mu 10.467 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.371 _exptl_absorpt_correction_T_max 0.593 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_reflns_number 7348 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.957 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.957 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_ambient_temperature 150.1 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). The carbon and nitrogen atoms of the bipyridine rings were refined isotropically and the other non-hydrogen atoms were refined anisotropically due to the poor crystallinity, which may cause high ADP ratios of O1 and O2 atoms. The highest residual electron density is observed near the Pt1 atom. ; _reflns_number_total 4062 _reflns_number_gt 2289 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0693 _refine_ls_wR_factor_ref 0.1907 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 4062 _refine_ls_number_parameters 175 _refine_ls_goodness_of_fit_ref 0.965 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_diff_density_max 7.39 _refine_diff_density_min -2.03 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Pt Pt -1.703 8.390 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Sr Sr -1.531 3.250 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.21679(10) 1.01481(7) 1.06046(5) 0.0134(2) Uani 1.00 1 d . . . Sr(1) Sr 0.7581(2) 0.53310(16) 0.60479(12) 0.0110(3) Uani 1.00 1 d . . . O(1) O 0.4171(16) 0.5926(12) 0.5856(9) 0.019(3) Uani 1.00 1 d . . . O(2) O 0.1102(16) 0.6093(12) 0.5731(9) 0.020(3) Uani 1.00 1 d . . . O(3) O 0.5504(17) 1.3144(12) 0.6434(10) 0.023(3) Uani 1.00 1 d . . . O(4) O 0.6074(19) 1.4802(13) 0.7811(10) 0.029(3) Uani 1.00 1 d . . . O(5) O 0.9951(17) 0.3887(13) 0.6792(11) 0.030(3) Uani 1.00 1 d . . . O(6) O 0.7684(16) 0.7078(12) 0.4800(9) 0.021(3) Uani 1.00 1 d . . . O(7) O 0.336(3) 1.9145(19) 1.4872(15) 0.086(6) Uani 1.00 1 d . . . N(1) N 0.2520(17) 0.8877(12) 0.9251(10) 0.006(2) Uiso 1.00 1 d . . . N(2) N 0.3034(19) 1.1384(14) 0.9610(11) 0.014(3) Uiso 1.00 1 d . . . N(3) N 0.094(2) 0.8137(17) 1.1999(13) 0.033(4) Uani 1.00 1 d . . . N(4) N 0.200(2) 1.2396(15) 1.2559(12) 0.022(3) Uani 1.00 1 d . . . C(1) C 0.214(2) 0.7500(18) 0.9124(14) 0.017(3) Uiso 1.00 1 d . . . C(2) C 0.222(2) 0.6673(18) 0.8156(14) 0.019(4) Uiso 1.00 1 d . . . C(3) C 0.273(2) 0.7209(16) 0.7281(13) 0.012(3) Uiso 1.00 1 d . . . C(4) C 0.315(2) 0.8528(17) 0.7391(13) 0.013(3) Uiso 1.00 1 d . . . C(5) C 0.307(2) 0.9377(16) 0.8378(13) 0.011(3) Uiso 1.00 1 d . . . C(6) C 0.337(2) 1.0772(16) 0.8598(12) 0.009(3) Uiso 1.00 1 d . . . C(7) C 0.410(2) 1.1493(18) 0.7874(14) 0.017(3) Uiso 1.00 1 d . . . C(8) C 0.444(2) 1.2855(17) 0.8154(14) 0.016(3) Uiso 1.00 1 d . . . C(9) C 0.397(2) 1.3433(18) 0.9149(14) 0.020(4) Uiso 1.00 1 d . . . C(10) C 0.329(2) 1.2694(18) 0.9858(14) 0.016(3) Uiso 1.00 1 d . . . C(11) C 0.267(2) 0.6308(17) 0.6177(13) 0.012(3) Uiso 1.00 1 d . . . C(12) C 0.541(2) 1.367(2) 0.7369(15) 0.022(4) Uiso 1.00 1 d . . . C(13) C 0.142(2) 0.8854(18) 1.1496(14) 0.016(4) Uani 1.00 1 d . . . C(14) C 0.205(2) 1.1564(18) 1.1845(14) 0.015(4) Uani 1.00 1 d . . . H(1) H 0.1803 0.7142 0.9733 0.022 Uani 1.00 1 c R . . H(2) H 0.1958 0.5756 0.8112 0.025 Uani 1.00 1 c R . . H(3) H 0.3483 0.8873 0.6781 0.018 Uani 1.00 1 c R . . H(4) H 0.4385 1.1068 0.7183 0.022 Uani 1.00 1 c R . . H(5) H 0.4103 1.4352 0.9331 0.026 Uani 1.00 1 c R . . H(6) H 0.3029 1.3115 1.0549 0.023 Uani 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt(1) 0.0176(3) 0.0112(3) 0.0108(3) -0.0007(2) 0.0032(2) 0.0009(2) Sr(1) 0.0150(8) 0.0091(8) 0.0085(8) -0.0008(6) 0.0039(6) 0.0010(6) O(1) 0.015(6) 0.021(7) 0.016(6) 0.005(5) -0.008(5) -0.015(5) O(2) 0.012(6) 0.021(7) 0.020(7) 0.000(5) -0.011(5) -0.014(5) O(3) 0.031(7) 0.016(7) 0.022(7) -0.006(6) 0.008(6) 0.007(6) O(4) 0.044(8) 0.019(7) 0.023(7) -0.010(6) 0.012(6) 0.007(6) O(5) 0.024(7) 0.029(8) 0.039(9) 0.002(6) 0.001(6) 0.015(7) O(6) 0.016(6) 0.031(8) 0.021(7) 0.006(6) 0.009(5) 0.015(6) O(7) 0.15(2) 0.054(14) 0.050(13) 0.011(14) 0.028(12) -0.004(10) N(3) 0.049(11) 0.031(11) 0.026(10) 0.017(9) 0.003(8) 0.013(8) N(4) 0.026(9) 0.018(9) 0.023(9) -0.004(7) 0.006(7) 0.009(8) C(13) 0.013(9) 0.018(10) 0.018(10) 0.003(8) -0.006(7) 0.004(8) C(14) 0.019(9) 0.014(10) 0.013(9) -0.003(8) -0.011(7) 0.006(8) H(1) 0.0211 0.0211 0.0211 0.0000 0.0000 0.0000 H(2) 0.0241 0.0241 0.0241 0.0000 0.0000 0.0000 H(3) 0.0171 0.0171 0.0171 0.0000 0.0000 0.0000 H(4) 0.0211 0.0211 0.0211 0.0000 0.0000 0.0000 H(5) 0.0251 0.0251 0.0251 0.0000 0.0000 0.0000 H(6) 0.0221 0.0221 0.0221 0.0000 0.0000 0.0000 #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR2004 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Pt(1) N(1) 2.011(12) yes . . Pt(1) N(2) 2.042(15) yes . . Pt(1) C(13) 1.97(2) yes . . Pt(1) C(14) 1.966(16) yes . . Sr(1) O(1) 2.555(12) yes . . Sr(1) O(1) 2.765(11) yes . 2_666 Sr(1) O(2) 2.615(11) yes . 1_655 Sr(1) O(2) 2.707(11) yes . 2_666 Sr(1) O(3) 2.734(12) yes . 1_545 Sr(1) O(4) 2.652(14) yes . 1_545 Sr(1) O(5) 2.615(14) yes . . Sr(1) O(6) 2.632(14) yes . . Sr(1) N(4) 2.675(14) yes . 2_677 Sr(1) C(11) 3.036(16) yes . 2_666 Sr(1) C(12) 2.99(2) yes . 1_545 O(1) C(11) 1.21(2) yes . . O(2) C(11) 1.224(19) yes . . O(3) C(12) 1.23(2) yes . . O(4) C(12) 1.25(2) yes . . N(1) C(1) 1.41(2) yes . . N(1) C(5) 1.37(2) yes . . N(2) C(6) 1.37(2) yes . . N(2) C(10) 1.33(2) yes . . N(3) C(13) 1.11(2) yes . . N(4) C(14) 1.14(2) yes . . C(1) C(2) 1.38(2) yes . . C(2) C(3) 1.39(2) yes . . C(3) C(4) 1.36(2) yes . . C(3) C(11) 1.55(2) yes . . C(4) C(5) 1.41(2) yes . . C(5) C(6) 1.42(2) yes . . C(6) C(7) 1.38(2) yes . . C(7) C(8) 1.39(2) yes . . C(8) C(9) 1.37(2) yes . . C(8) C(12) 1.57(2) yes . . C(9) C(10) 1.37(2) yes . . C(1) H(1) 0.954(19) no . . C(2) H(2) 0.946(19) no . . C(4) H(3) 0.946(18) no . . C(7) H(4) 0.947(17) no . . C(9) H(5) 0.936(18) no . . C(10) H(6) 0.942(17) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Pt(1) N(2) 78.1(5) yes . . . N(1) Pt(1) C(13) 98.0(6) yes . . . N(1) Pt(1) C(14) 172.1(6) yes . . . N(2) Pt(1) C(13) 175.8(6) yes . . . N(2) Pt(1) C(14) 94.5(6) yes . . . C(13) Pt(1) C(14) 89.3(7) yes . . . O(1) Sr(1) O(1) 67.6(3) yes . . 2_666 O(1) Sr(1) O(2) 142.6(4) yes . . 1_655 O(1) Sr(1) O(2) 114.3(3) yes . . 2_666 O(1) Sr(1) O(3) 77.5(4) yes . . 1_545 O(1) Sr(1) O(4) 77.7(4) yes . . 1_545 O(1) Sr(1) O(5) 148.5(4) yes . . . O(1) Sr(1) O(6) 73.8(3) yes . . . O(1) Sr(1) N(4) 83.8(4) yes . . 2_677 O(1) Sr(1) C(11) 90.9(4) yes . . 2_666 O(1) Sr(1) C(12) 76.6(4) yes . . 1_545 O(1) Sr(1) O(2) 109.5(3) yes 2_666 . 1_655 O(1) Sr(1) O(2) 47.3(3) yes 2_666 . 2_666 O(1) Sr(1) O(3) 72.9(3) yes 2_666 . 1_545 O(1) Sr(1) O(4) 117.3(3) yes 2_666 . 1_545 O(1) Sr(1) O(5) 112.5(3) yes 2_666 . . O(1) Sr(1) O(6) 73.7(3) yes 2_666 . . O(1) Sr(1) N(4) 144.1(4) yes 2_666 . 2_677 O(1) Sr(1) C(11) 23.6(3) yes 2_666 . 2_666 O(1) Sr(1) C(12) 95.1(4) yes 2_666 . 1_545 O(2) Sr(1) O(2) 67.9(3) yes 1_655 . 2_666 O(2) Sr(1) O(3) 139.0(4) yes 1_655 . 1_545 O(2) Sr(1) O(4) 128.7(4) yes 1_655 . 1_545 O(2) Sr(1) O(5) 68.5(4) yes 1_655 . . O(2) Sr(1) O(6) 70.0(3) yes 1_655 . . O(2) Sr(1) N(4) 80.0(4) yes 1_655 . 2_677 O(2) Sr(1) C(11) 88.9(4) yes 1_655 . 2_666 O(2) Sr(1) C(12) 139.1(4) yes 1_655 . 1_545 O(2) Sr(1) O(3) 90.4(3) yes 2_666 . 1_545 O(2) Sr(1) O(4) 135.8(4) yes 2_666 . 1_545 O(2) Sr(1) O(5) 77.0(4) yes 2_666 . . O(2) Sr(1) O(6) 79.6(3) yes 2_666 . . O(2) Sr(1) N(4) 145.6(4) yes 2_666 . 2_677 O(2) Sr(1) C(11) 23.7(3) yes 2_666 . 2_666 O(2) Sr(1) C(12) 113.2(4) yes 2_666 . 1_545 O(3) Sr(1) O(4) 48.9(3) yes 1_545 . 1_545 O(3) Sr(1) O(5) 72.9(4) yes 1_545 . . O(3) Sr(1) O(6) 142.2(3) yes 1_545 . . O(3) Sr(1) N(4) 123.0(4) yes 1_545 . 2_677 O(3) Sr(1) C(11) 80.7(4) yes 1_545 . 2_666 O(3) Sr(1) C(12) 24.3(4) yes 1_545 . 1_545 O(4) Sr(1) O(5) 74.8(4) yes 1_545 . . O(4) Sr(1) O(6) 142.1(4) yes 1_545 . . O(4) Sr(1) N(4) 74.7(4) yes 1_545 . 2_677 O(4) Sr(1) C(11) 129.6(4) yes 1_545 . 2_666 O(4) Sr(1) C(12) 24.7(4) yes 1_545 . 1_545 O(5) Sr(1) O(6) 137.6(3) yes . . . O(5) Sr(1) N(4) 103.2(4) yes . . 2_677 O(5) Sr(1) C(11) 94.8(4) yes . . 2_666 O(5) Sr(1) C(12) 72.0(4) yes . . 1_545 O(6) Sr(1) N(4) 77.8(4) yes . . 2_677 O(6) Sr(1) C(11) 75.8(4) yes . . 2_666 O(6) Sr(1) C(12) 150.4(4) yes . . 1_545 N(4) Sr(1) C(11) 153.5(5) yes 2_677 . 2_666 N(4) Sr(1) C(12) 99.1(5) yes 2_677 . 1_545 C(11) Sr(1) C(12) 104.9(4) yes 2_666 . 1_545 Sr(1) O(1) Sr(1) 112.4(4) yes . . 2_666 Sr(1) O(1) C(11) 155.0(11) yes . . . Sr(1) O(1) C(11) 90.8(9) yes 2_666 . . Sr(1) O(2) Sr(1) 112.1(3) yes 1_455 . 2_666 Sr(1) O(2) C(11) 141.6(11) yes 1_455 . . Sr(1) O(2) C(11) 93.4(9) yes 2_666 . . Sr(1) O(3) C(12) 89.9(11) yes 1_565 . . Sr(1) O(4) C(12) 93.2(11) yes 1_565 . . Pt(1) N(1) C(1) 124.2(11) yes . . . Pt(1) N(1) C(5) 118.3(10) yes . . . C(1) N(1) C(5) 117.5(13) yes . . . Pt(1) N(2) C(6) 114.9(11) yes . . . Pt(1) N(2) C(10) 126.3(11) yes . . . C(6) N(2) C(10) 118.8(15) yes . . . Sr(1) N(4) C(14) 166.2(15) yes 2_677 . . N(1) C(1) C(2) 122.4(17) yes . . . C(1) C(2) C(3) 118.8(17) yes . . . C(2) C(3) C(4) 119.8(15) yes . . . C(2) C(3) C(11) 119.3(15) yes . . . C(4) C(3) C(11) 120.8(16) yes . . . C(3) C(4) C(5) 121.6(16) yes . . . N(1) C(5) C(4) 119.9(15) yes . . . N(1) C(5) C(6) 112.3(13) yes . . . C(4) C(5) C(6) 127.6(16) yes . . . N(2) C(6) C(5) 116.4(15) yes . . . N(2) C(6) C(7) 120.4(14) yes . . . C(5) C(6) C(7) 123.1(14) yes . . . C(6) C(7) C(8) 120.2(15) yes . . . C(7) C(8) C(9) 117.4(17) yes . . . C(7) C(8) C(12) 120.8(15) yes . . . C(9) C(8) C(12) 121.8(16) yes . . . C(8) C(9) C(10) 121.1(17) yes . . . N(2) C(10) C(9) 121.8(15) yes . . . Sr(1) C(11) O(1) 65.6(8) yes 2_666 . . Sr(1) C(11) O(2) 62.9(8) yes 2_666 . . Sr(1) C(11) C(3) 176.3(12) yes 2_666 . . O(1) C(11) O(2) 128.5(15) yes . . . O(1) C(11) C(3) 116.8(13) yes . . . O(2) C(11) C(3) 114.7(14) yes . . . Sr(1) C(12) O(3) 65.9(10) yes 1_565 . . Sr(1) C(12) O(4) 62.1(10) yes 1_565 . . Sr(1) C(12) C(8) 173.9(11) yes 1_565 . . O(3) C(12) O(4) 128.0(19) yes . . . O(3) C(12) C(8) 118.4(16) yes . . . O(4) C(12) C(8) 113.5(16) yes . . . Pt(1) C(13) N(3) 177.6(17) yes . . . Pt(1) C(14) N(4) 179.0(12) yes . . . N(1) C(1) H(1) 118.0(15) no . . . C(2) C(1) H(1) 119.6(18) no . . . C(1) C(2) H(2) 119.2(19) no . . . C(3) C(2) H(2) 121.9(16) no . . . C(3) C(4) H(3) 118.3(15) no . . . C(5) C(4) H(3) 120.1(17) no . . . C(6) C(7) H(4) 120.5(17) no . . . C(8) C(7) H(4) 119.3(18) no . . . C(8) C(9) H(5) 118.3(19) no . . . C(10) C(9) H(5) 120.6(18) no . . . N(2) C(10) H(6) 118.8(18) no . . . C(9) C(10) H(6) 119.3(17) no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Pt(1) N(2) C(6) 0.5(9) ? . . . . N(1) Pt(1) N(2) C(10) -179.4(10) ? . . . . N(2) Pt(1) N(1) C(1) -178.1(13) ? . . . . N(2) Pt(1) N(1) C(5) -1.5(11) ? . . . . N(1) Pt(1) C(13) N(3) -111(39) ? . . . . C(13) Pt(1) N(1) C(1) 3.5(13) ? . . . . C(13) Pt(1) N(1) C(5) -179.9(10) ? . . . . N(1) Pt(1) C(14) N(4) -5(127) ? . . . . C(14) Pt(1) N(1) C(1) 162(4) ? . . . . C(14) Pt(1) N(1) C(5) -21(5) ? . . . . N(2) Pt(1) C(13) N(3) -133(36) ? . . . . C(13) Pt(1) N(2) C(6) 23(8) ? . . . . C(13) Pt(1) N(2) C(10) -157(7) ? . . . . N(2) Pt(1) C(14) N(4) -24(107) ? . . . . C(14) Pt(1) N(2) C(6) 177.9(11) ? . . . . C(14) Pt(1) N(2) C(10) -2.1(14) ? . . . . C(13) Pt(1) C(14) N(4) 154(106) ? . . . . C(14) Pt(1) C(13) N(3) 72(39) ? . . . . O(1) Sr(1) O(1) C(11) 170.5(11) ? . . 2_666 2_666 O(1) Sr(1) O(1) C(11) 157(2) ? 2_666 . . . O(1) Sr(1) O(2) C(11) 130.6(17) ? . . 1_655 1_655 O(2) Sr(1) O(1) Sr(1) 93.1(6) ? 1_655 . . 2_666 O(2) Sr(1) O(1) C(11) -110(2) ? 1_655 . . . O(1) Sr(1) O(2) C(11) -11.3(12) ? . . 2_666 2_666 O(2) Sr(1) O(1) Sr(1) 8.3(6) ? 2_666 . . 2_666 O(2) Sr(1) O(1) C(11) 165(2) ? 2_666 . . . O(1) Sr(1) O(3) C(12) -85.0(11) ? . . 1_545 1_545 O(3) Sr(1) O(1) Sr(1) -76.4(4) ? 1_545 . . 2_666 O(3) Sr(1) O(1) C(11) 81(2) ? 1_545 . . . O(1) Sr(1) O(4) C(12) 84.6(11) ? . . 1_545 1_545 O(4) Sr(1) O(1) Sr(1) -126.6(5) ? 1_545 . . 2_666 O(4) Sr(1) O(1) C(11) 30(2) ? 1_545 . . . O(5) Sr(1) O(1) Sr(1) -97.0(7) ? . . . 2_666 O(5) Sr(1) O(1) C(11) 60(3) ? . . . . O(6) Sr(1) O(1) Sr(1) 78.6(4) ? . . . 2_666 O(6) Sr(1) O(1) C(11) -124(2) ? . . . . O(1) Sr(1) N(4) C(14) 70(6) ? . . 2_677 2_677 N(4) Sr(1) O(1) Sr(1) 157.7(5) ? 2_677 . . 2_666 N(4) Sr(1) O(1) C(11) -45(2) ? 2_677 . . . O(1) Sr(1) C(11) O(1) -8.8(11) ? . . 2_666 2_666 O(1) Sr(1) C(11) O(2) 169.7(11) ? . . 2_666 2_666 O(1) Sr(1) C(11) C(3) -139(17) ? . . 2_666 2_666 C(11) Sr(1) O(1) Sr(1) 3.8(5) ? 2_666 . . 2_666 C(11) Sr(1) O(1) C(11) 161(2) ? 2_666 . . . O(1) Sr(1) C(12) O(3) 89.4(11) ? . . 1_545 1_545 O(1) Sr(1) C(12) O(4) -89.7(11) ? . . 1_545 1_545 O(1) Sr(1) C(12) C(8) -134(12) ? . . 1_545 1_545 C(12) Sr(1) O(1) Sr(1) -101.3(5) ? 1_545 . . 2_666 C(12) Sr(1) O(1) C(11) 56(2) ? 1_545 . . . O(1) Sr(1) O(2) C(11) -151.0(17) ? 2_666 . 1_655 1_655 O(2) Sr(1) O(1) Sr(1) -140.0(4) ? 1_655 . 2_666 2_666 O(2) Sr(1) O(1) C(11) 30.5(11) ? 1_655 . 2_666 2_666 O(1) Sr(1) O(2) C(11) -0.8(10) ? 2_666 . 2_666 2_666 O(2) Sr(1) O(1) Sr(1) -169.7(7) ? 2_666 . 2_666 2_666 O(2) Sr(1) O(1) C(11) 0.8(10) ? 2_666 . 2_666 2_666 O(1) Sr(1) O(3) C(12) -155.1(11) ? 2_666 . 1_545 1_545 O(3) Sr(1) O(1) Sr(1) 83.2(5) ? 1_545 . 2_666 2_666 O(3) Sr(1) O(1) C(11) -106.2(11) ? 1_545 . 2_666 2_666 O(1) Sr(1) O(4) C(12) 27.9(12) ? 2_666 . 1_545 1_545 O(4) Sr(1) O(1) Sr(1) 61.9(6) ? 1_545 . 2_666 2_666 O(4) Sr(1) O(1) C(11) -127.6(10) ? 1_545 . 2_666 2_666 O(5) Sr(1) O(1) Sr(1) 145.9(4) ? . . 2_666 2_666 O(5) Sr(1) O(1) C(11) -43.6(11) ? . . 2_666 2_666 O(6) Sr(1) O(1) Sr(1) -78.8(5) ? . . 2_666 2_666 O(6) Sr(1) O(1) C(11) 91.7(11) ? . . 2_666 2_666 O(1) Sr(1) N(4) C(14) 107(6) ? 2_666 . 2_677 2_677 N(4) Sr(1) O(1) Sr(1) -40.0(9) ? 2_677 . 2_666 2_666 N(4) Sr(1) O(1) C(11) 130.6(11) ? 2_677 . 2_666 2_666 O(1) Sr(1) C(11) O(2) 178.5(18) ? 2_666 . 2_666 2_666 O(1) Sr(1) C(11) C(3) -130(18) ? 2_666 . 2_666 2_666 C(11) Sr(1) O(1) Sr(1) -170.5(13) ? 2_666 . 2_666 2_666 O(1) Sr(1) C(12) O(3) 23.8(11) ? 2_666 . 1_545 1_545 O(1) Sr(1) C(12) O(4) -155.3(11) ? 2_666 . 1_545 1_545 O(1) Sr(1) C(12) C(8) 160(12) ? 2_666 . 1_545 1_545 C(12) Sr(1) O(1) Sr(1) 73.3(5) ? 1_545 . 2_666 2_666 C(12) Sr(1) O(1) C(11) -116.2(11) ? 1_545 . 2_666 2_666 O(2) Sr(1) O(2) C(11) -150.6(12) ? 1_655 . 2_666 2_666 O(2) Sr(1) O(2) C(11) -127.9(18) ? 2_666 . 1_655 1_655 O(2) Sr(1) O(3) C(12) 104.6(11) ? 1_655 . 1_545 1_545 O(3) Sr(1) O(2) C(11) -65.0(19) ? 1_545 . 1_655 1_655 O(2) Sr(1) O(4) C(12) -125.2(11) ? 1_655 . 1_545 1_545 O(4) Sr(1) O(2) C(11) 4(2) ? 1_545 . 1_655 1_655 O(5) Sr(1) O(2) C(11) -43.7(17) ? . . 1_655 1_655 O(6) Sr(1) O(2) C(11) 145.4(18) ? . . 1_655 1_655 O(2) Sr(1) N(4) C(14) -144(6) ? 1_655 . 2_677 2_677 N(4) Sr(1) O(2) C(11) 64.9(18) ? 2_677 . 1_655 1_655 O(2) Sr(1) C(11) O(1) -151.4(11) ? 1_655 . 2_666 2_666 O(2) Sr(1) C(11) O(2) 27.1(11) ? 1_655 . 2_666 2_666 O(2) Sr(1) C(11) C(3) 78(17) ? 1_655 . 2_666 2_666 C(11) Sr(1) O(2) C(11) -139.3(18) ? 2_666 . 1_655 1_655 O(2) Sr(1) C(12) O(3) -104.0(11) ? 1_655 . 1_545 1_545 O(2) Sr(1) C(12) O(4) 76.9(13) ? 1_655 . 1_545 1_545 O(2) Sr(1) C(12) C(8) 32(12) ? 1_655 . 1_545 1_545 C(12) Sr(1) O(2) C(11) -28(2) ? 1_545 . 1_655 1_655 O(2) Sr(1) O(3) C(12) 160.2(11) ? 2_666 . 1_545 1_545 O(3) Sr(1) O(2) C(11) 65.2(11) ? 1_545 . 2_666 2_666 O(2) Sr(1) O(4) C(12) -27.7(13) ? 2_666 . 1_545 1_545 O(4) Sr(1) O(2) C(11) 86.1(12) ? 1_545 . 2_666 2_666 O(5) Sr(1) O(2) C(11) 137.6(11) ? . . 2_666 2_666 O(6) Sr(1) O(2) C(11) -78.1(11) ? . . 2_666 2_666 O(2) Sr(1) N(4) C(14) -165(5) ? 2_666 . 2_677 2_677 N(4) Sr(1) O(2) C(11) -127.9(11) ? 2_677 . 2_666 2_666 O(2) Sr(1) C(11) O(1) -178.5(18) ? 2_666 . 2_666 2_666 O(2) Sr(1) C(11) C(3) 51(17) ? 2_666 . 2_666 2_666 O(2) Sr(1) C(12) O(3) -21.6(12) ? 2_666 . 1_545 1_545 O(2) Sr(1) C(12) O(4) 159.3(10) ? 2_666 . 1_545 1_545 O(2) Sr(1) C(12) C(8) 115(12) ? 2_666 . 1_545 1_545 C(12) Sr(1) O(2) C(11) 73.9(11) ? 1_545 . 2_666 2_666 O(3) Sr(1) O(4) C(12) 0.5(10) ? 1_545 . 1_545 1_545 O(4) Sr(1) O(3) C(12) -0.5(10) ? 1_545 . 1_545 1_545 O(5) Sr(1) O(3) C(12) 84.0(11) ? . . 1_545 1_545 O(6) Sr(1) O(3) C(12) -126.3(11) ? . . 1_545 1_545 O(3) Sr(1) N(4) C(14) -1(5) ? 1_545 . 2_677 2_677 N(4) Sr(1) O(3) C(12) -11.0(13) ? 2_677 . 1_545 1_545 O(3) Sr(1) C(11) O(1) 68.4(10) ? 1_545 . 2_666 2_666 O(3) Sr(1) C(11) O(2) -113.1(11) ? 1_545 . 2_666 2_666 O(3) Sr(1) C(11) C(3) -62(17) ? 1_545 . 2_666 2_666 C(11) Sr(1) O(3) C(12) -178.0(11) ? 2_666 . 1_545 1_545 O(3) Sr(1) C(12) O(4) -179.1(19) ? 1_545 . 1_545 1_545 O(3) Sr(1) C(12) C(8) 136(13) ? 1_545 . 1_545 1_545 O(5) Sr(1) O(4) C(12) -79.9(11) ? . . 1_545 1_545 O(6) Sr(1) O(4) C(12) 126.4(11) ? . . 1_545 1_545 O(4) Sr(1) N(4) C(14) -9(6) ? 1_545 . 2_677 2_677 N(4) Sr(1) O(4) C(12) 171.4(12) ? 2_677 . 1_545 1_545 O(4) Sr(1) C(11) O(1) 66.0(12) ? 1_545 . 2_666 2_666 O(4) Sr(1) C(11) O(2) -115.5(10) ? 1_545 . 2_666 2_666 O(4) Sr(1) C(11) C(3) -64(18) ? 1_545 . 2_666 2_666 C(11) Sr(1) O(4) C(12) 3.6(13) ? 2_666 . 1_545 1_545 O(4) Sr(1) C(12) O(3) 179.1(19) ? 1_545 . 1_545 1_545 O(4) Sr(1) C(12) C(8) -45(11) ? 1_545 . 1_545 1_545 O(5) Sr(1) N(4) C(14) -79(6) ? . . 2_677 2_677 O(5) Sr(1) C(11) O(1) 140.3(10) ? . . 2_666 2_666 O(5) Sr(1) C(11) O(2) -41.3(11) ? . . 2_666 2_666 O(5) Sr(1) C(11) C(3) 10(17) ? . . 2_666 2_666 O(5) Sr(1) C(12) O(3) -88.3(11) ? . . 1_545 1_545 O(5) Sr(1) C(12) O(4) 92.7(11) ? . . 1_545 1_545 O(5) Sr(1) C(12) C(8) 48(12) ? . . 1_545 1_545 O(6) Sr(1) N(4) C(14) 145(6) ? . . 2_677 2_677 O(6) Sr(1) C(11) O(1) -81.8(10) ? . . 2_666 2_666 O(6) Sr(1) C(11) O(2) 96.7(11) ? . . 2_666 2_666 O(6) Sr(1) C(11) C(3) 148(17) ? . . 2_666 2_666 O(6) Sr(1) C(12) O(3) 89.3(13) ? . . 1_545 1_545 O(6) Sr(1) C(12) O(4) -89.8(13) ? . . 1_545 1_545 O(6) Sr(1) C(12) C(8) -134(12) ? . . 1_545 1_545 N(4) Sr(1) C(11) O(1) -86.7(14) ? 2_677 . 2_666 2_666 N(4) Sr(1) C(11) O(2) 91.8(14) ? 2_677 . 2_666 2_666 N(4) Sr(1) C(11) C(3) 143(17) ? 2_677 . 2_666 2_666 C(11) Sr(1) N(4) C(14) 150(5) ? 2_666 . 2_677 2_677 N(4) Sr(1) C(12) O(3) 170.7(11) ? 2_677 . 1_545 1_545 N(4) Sr(1) C(12) O(4) -8.4(12) ? 2_677 . 1_545 1_545 N(4) Sr(1) C(12) C(8) -53(12) ? 2_677 . 1_545 1_545 C(12) Sr(1) N(4) C(14) -5(6) ? 1_545 . 2_677 2_677 C(11) Sr(1) C(12) O(3) 2.0(12) ? 2_666 . 1_545 1_545 C(11) Sr(1) C(12) O(4) -177.1(11) ? 2_666 . 1_545 1_545 C(11) Sr(1) C(12) C(8) 138(12) ? 2_666 . 1_545 1_545 C(12) Sr(1) C(11) O(1) 67.6(11) ? 1_545 . 2_666 2_666 C(12) Sr(1) C(11) O(2) -113.9(11) ? 1_545 . 2_666 2_666 C(12) Sr(1) C(11) C(3) -63(17) ? 1_545 . 2_666 2_666 Sr(1) O(1) C(11) Sr(1) -159(2) ? . . . 2_666 Sr(1) O(1) C(11) O(2) -157.1(18) ? . . . . Sr(1) O(1) C(11) C(3) 24(3) ? . . . . Sr(1) O(1) C(11) O(2) 2(2) ? 2_666 . . . Sr(1) O(1) C(11) C(3) -176.8(14) ? 2_666 . . . Sr(1) O(2) C(11) Sr(1) 132.9(17) ? 1_455 . . 2_666 Sr(1) O(2) C(11) O(1) 131.2(17) ? 1_455 . . . Sr(1) O(2) C(11) C(3) -50(2) ? 1_455 . . . Sr(1) O(2) C(11) O(1) -2(2) ? 2_666 . . . Sr(1) O(2) C(11) C(3) 176.8(13) ? 2_666 . . . Sr(1) O(3) C(12) O(4) 1(2) ? 1_565 . . . Sr(1) O(3) C(12) C(8) -175.2(15) ? 1_565 . . . Sr(1) O(4) C(12) O(3) -1(2) ? 1_565 . . . Sr(1) O(4) C(12) C(8) 175.3(13) ? 1_565 . . . Pt(1) N(1) C(1) C(2) 173.2(13) ? . . . . Pt(1) N(1) C(5) C(4) -173.9(11) ? . . . . Pt(1) N(1) C(5) C(6) 2.1(17) ? . . . . C(1) N(1) C(5) C(4) 3(2) ? . . . . C(1) N(1) C(5) C(6) 179.0(13) ? . . . . C(5) N(1) C(1) C(2) -3(2) ? . . . . Pt(1) N(2) C(6) C(5) 0.4(14) ? . . . . Pt(1) N(2) C(6) C(7) -175.1(12) ? . . . . Pt(1) N(2) C(10) C(9) 176.4(13) ? . . . . C(6) N(2) C(10) C(9) -3(2) ? . . . . C(10) N(2) C(6) C(5) -179.6(10) ? . . . . C(10) N(2) C(6) C(7) 5(2) ? . . . . Sr(1) N(4) C(14) Pt(1) 6(127) ? 2_677 . . . N(1) C(1) C(2) C(3) 2(2) ? . . . . C(1) C(2) C(3) C(4) 0(2) ? . . . . C(1) C(2) C(3) C(11) -175.4(15) ? . . . . C(2) C(3) C(4) C(5) -1(2) ? . . . . C(2) C(3) C(11) Sr(1) 132(16) ? . . . 2_666 C(2) C(3) C(11) O(1) -99(2) ? . . . . C(2) C(3) C(11) O(2) 82(2) ? . . . . C(4) C(3) C(11) Sr(1) -43(17) ? . . . 2_666 C(4) C(3) C(11) O(1) 85(2) ? . . . . C(4) C(3) C(11) O(2) -93(2) ? . . . . C(11) C(3) C(4) C(5) 175.0(15) ? . . . . C(3) C(4) C(5) N(1) -1(2) ? . . . . C(3) C(4) C(5) C(6) -176.5(16) ? . . . . N(1) C(5) C(6) N(2) -2(2) ? . . . . N(1) C(5) C(6) C(7) 173.8(15) ? . . . . C(4) C(5) C(6) N(2) 174.0(15) ? . . . . C(4) C(5) C(6) C(7) -11(2) ? . . . . N(2) C(6) C(7) C(8) -2(2) ? . . . . C(5) C(6) C(7) C(8) -177.4(16) ? . . . . C(6) C(7) C(8) C(9) -2(2) ? . . . . C(6) C(7) C(8) C(12) 175.4(15) ? . . . . C(7) C(8) C(9) C(10) 3(2) ? . . . . C(7) C(8) C(12) Sr(1) -119(12) ? . . . 1_565 C(7) C(8) C(12) O(3) 15(2) ? . . . . C(7) C(8) C(12) O(4) -162.0(17) ? . . . . C(9) C(8) C(12) Sr(1) 58(13) ? . . . 1_565 C(9) C(8) C(12) O(3) -168.0(17) ? . . . . C(9) C(8) C(12) O(4) 15(2) ? . . . . C(12) C(8) C(9) C(10) -174.0(16) ? . . . . C(8) C(9) C(10) N(2) -1(2) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Pt(1) Pt(1) 3.3738(9) ? . 2_577 Pt(1) N(1) 3.542(12) ? . 2_577 O(1) O(3) 3.268(18) ? . 2_676 O(2) O(2) 2.973(15) ? . 2_566 O(2) N(4) 3.402(19) ? . 2_577 O(3) O(1) 3.268(18) ? . 2_676 O(3) O(6) 2.698(17) ? . 2_676 O(3) O(7) 2.83(2) ? . 2_687 O(4) N(4) 3.23(2) ? . 2_687 O(4) C(10) 3.58(2) ? . 2_687 O(5) O(6) 2.763(17) ? . 2_766 O(5) N(3) 2.87(2) ? . 2_667 O(6) O(3) 2.698(17) ? . 2_676 O(6) O(5) 2.763(17) ? . 2_766 O(6) C(12) 3.44(2) ? . 2_676 O(7) O(3) 2.83(2) ? . 2_687 O(7) C(4) 3.42(2) ? . 1_566 N(1) Pt(1) 3.542(12) ? . 2_577 N(1) C(14) 3.46(2) ? . 2_577 N(2) N(3) 3.58(2) ? . 2_577 N(2) C(13) 3.40(2) ? . 2_577 N(3) O(5) 2.87(2) ? . 2_667 N(3) N(2) 3.58(2) ? . 2_577 N(3) C(6) 3.46(2) ? . 2_577 N(4) O(2) 3.402(19) ? . 2_577 N(4) O(4) 3.23(2) ? . 2_687 N(4) C(2) 3.37(2) ? . 2_577 N(4) C(3) 3.41(2) ? . 2_577 C(1) C(14) 3.47(2) ? . 2_577 C(2) N(4) 3.37(2) ? . 2_577 C(3) N(4) 3.41(2) ? . 2_577 C(4) O(7) 3.42(2) ? . 1_544 C(6) N(3) 3.46(2) ? . 2_577 C(6) C(13) 3.45(2) ? . 2_577 C(10) O(4) 3.58(2) ? . 2_687 C(12) O(6) 3.44(2) ? . 2_676 C(13) N(2) 3.40(2) ? . 2_577 C(13) C(6) 3.45(2) ? . 2_577 C(14) N(1) 3.46(2) ? . 2_577 C(14) C(1) 3.47(2) ? . 2_577 O(4) H(6) 2.748(12) ? . 2_687 O(7) H(3) 2.52(2) ? . 1_566 O(7) H(4) 3.287(17) ? . 1_566 O(7) H(4) 3.09(2) ? . 2_687 C(9) H(5) 2.946(16) ? . 2_687 C(10) H(5) 3.425(17) ? . 2_687 H(1) H(6) 3.413 ? . 2_577 H(3) O(7) 2.52(2) ? . 1_544 H(4) O(7) 3.287(17) ? . 1_544 H(4) O(7) 3.09(2) ? . 2_687 H(5) C(9) 2.946(17) ? . 2_687 H(5) C(10) 3.425(17) ? . 2_687 H(5) H(5) 2.269 ? . 2_687 H(5) H(6) 3.168 ? . 2_687 H(6) O(4) 2.748(12) ? . 2_687 H(6) H(1) 3.413 ? . 2_577 H(6) H(5) 3.168 ? . 2_687