#------------------------------------------------------------------------------ #$Date: 2017-06-27 04:39:54 +0300 (Tue, 27 Jun 2017) $ #$Revision: 198149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/85/7228544.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7228544 loop_ _publ_author_name 'Xu, Xiao-Wu' 'Tian, Chong-Bin' 'Du, Shaowu' _publ_section_title ; Synthesis, structure and luminescent properties of two Cd(II)/M(I) (M = K, Rb) interpenetrated heterometallic frameworks based on giant double-walled cages ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE00803A _journal_year 2017 _chemical_formula_sum 'C68 H79.5 Cd3 N16 O39.75 Rb6' _chemical_formula_weight 2606.99 _space_group_crystal_system cubic _space_group_IT_number 211 _space_group_name_Hall 'I 4 2 3' _space_group_name_H-M_alt 'I 4 3 2' _symmetry_space_group_name_Hall 'I 4 2 3' _symmetry_space_group_name_H-M 'I 4 3 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-06-02 deposited with the CCDC. 2017-06-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 28.0152(16) _cell_length_b 28.0152(16) _cell_length_c 28.0152(16) _cell_measurement_reflns_used 33393 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4855 _cell_measurement_theta_min 2.0553 _cell_volume 21988(2) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_unetI/netI 0.0165 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 77373 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.985 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.056 _exptl_absorpt_coefficient_mu 3.296 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.8689 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sphere(Rigaku Crystalclear)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.575 _exptl_crystal_description Cubic _exptl_crystal_F_000 10268 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _platon_squeeze_details ; The unit cell contains 32 DMF molecules and 16 CH3OH molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. ; _refine_diff_density_max 0.766 _refine_diff_density_min -0.928 _refine_diff_density_rms 0.086 _refine_ls_abs_structure_details ; Flack x determined using 1187 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.040(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 175 _refine_ls_number_reflns 3214 _refine_ls_number_restraints 37 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0567 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+55.0701P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1596 _refine_ls_wR_factor_ref 0.1621 _reflns_Friedel_coverage 0.734 _reflns_Friedel_fraction_full 0.994 _reflns_Friedel_fraction_max 0.994 _reflns_number_gt 3082 _reflns_number_total 3214 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00803a2.cif _cod_data_source_block A _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_cell_volume 21988(4) _cod_original_formula_sum 'C68 H79.50 Cd3 N16 O39.75 Rb6' _cod_database_code 7228544 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _platon_squeeze_void_probe_radius 1.20 _shelx_res_file ; A.res created by SHELXL-2014/7 TITL A in I432 CELL 0.71073 28.0152 28.0152 28.0152 90.000 90.000 90.000 ZERR 8.00 0.0016 0.0016 0.0016 0.000 0.000 0.000 LATT -2 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SYMM Z, X, Y SYMM Z, -X, -Y SYMM -Z, -X, Y SYMM -Z, X, -Y SYMM Y, Z, X SYMM -Y, Z, -X SYMM Y, -Z, -X SYMM -Y, -Z, X SYMM Y, X, -Z SYMM -Y, -X, -Z SYMM Y, -X, Z SYMM -Y, X, Z SYMM X, Z, -Y SYMM -X, Z, Y SYMM -X, -Z, -Y SYMM X, -Z, Y SYMM Z, Y, -X SYMM Z, -Y, X SYMM -Z, Y, X SYMM -Z, -Y, -X SFAC C H N O Rb CD UNIT 544 636 128 318 48 24 L.S. 25 isor 0.01 o6 RB2 O7 O5 omit 0 3 3 omit 1 1 6 omit 2 4 4 omit 0 0 4 omit 0 1 3 omit 2 3 3 omit 4 6 6 omit 1 1 4 omit 0 0 8 omit 1 1 8 omit 0 3 5 omit 0 0 6 omit 2 2 2 omit 3 3 4 omit 4 4 6 omit 3 3 8 omit 1 3 6 omit 3 3 6 omit -1 2 3 omit 1 2 3 omit 0 1 7 omit 0 4 6 omit 0 5 7 omit -1 3 6 omit 0 2 6 omit 2 6 6 omit 0 6 6 omit 0 2 8 omit 0 4 8 omit -1 5 6 omit 1 5 6 omit 2 2 4 omit 0 1 5 omit 0 4 4 omit 0 3 7 omit 1 2 5 omit -1 2 5 omit 1 2 7 omit 0 3 9 omit -3 4 5 omit 4 5 5 omit 0 2 4 omit 0 5 5 omit -3 5 6 omit 1 5 8 omit -1 5 8 BOND $H FMAP 2 PLAN 20 simu 0.01 0.02 3.8 o6 RB2 simu 0.01 0.02 3.8 o7 RB2 dfix 2.80 0.01 o6 o7 ACTA WGHT 0.097900 55.070099 FVAR 0.55947 CD1 6 0.449743 0.246916 0.941369 10.50000 0.04727 0.05543 = 0.04896 -0.00024 -0.00313 -0.00045 RB1 5 0.500000 0.176448 0.823552 10.50000 0.10896 0.08924 = 0.08924 -0.03135 -0.01687 -0.01687 N1 3 0.642977 0.274489 0.775299 11.00000 0.07971 0.10237 = 0.07216 -0.01985 0.00550 -0.01880 AFIX 43 H1A 2 0.625187 0.250506 0.768181 11.00000 -1.20000 AFIX 0 C1 1 0.667397 0.394083 0.904904 11.00000 0.09334 0.11150 = 0.07817 0.00424 -0.02196 -0.02935 C2 1 0.638373 0.357518 0.880693 11.00000 0.07959 0.06722 = 0.08609 -0.00420 -0.01285 -0.01478 C3 1 0.654434 0.338111 0.836270 11.00000 0.06143 0.08300 = 0.09376 -0.00782 -0.01229 -0.02685 AFIX 43 H3A 2 0.680589 0.351168 0.820540 11.00000 -1.20000 AFIX 0 C4 1 0.629716 0.298679 0.816792 11.00000 0.08374 0.10173 = 0.06174 -0.01674 -0.00189 -0.03012 C5 1 0.587354 0.283934 0.839513 11.00000 0.06037 0.07507 = 0.07589 -0.01821 -0.00484 -0.01455 AFIX 43 H5A 2 0.568924 0.260338 0.825175 11.00000 -1.20000 AFIX 0 C6 1 0.572085 0.303266 0.882452 11.00000 0.06765 0.07464 = 0.05906 -0.01292 -0.01563 -0.01237 C7 1 0.597866 0.340644 0.902311 11.00000 0.06294 0.06783 = 0.07406 -0.00898 -0.01523 -0.01252 AFIX 43 H7A 2 0.587502 0.354421 0.930680 11.00000 -1.20000 AFIX 0 C8 1 0.528060 0.283429 0.907641 11.00000 0.06047 0.06094 = 0.05349 0.00093 -0.01666 -0.00196 C9 1 0.678927 0.282528 0.744712 11.00000 0.06844 0.08374 = 0.06608 -0.00049 0.00882 -0.01917 O1 4 0.703059 0.410604 0.886035 11.00000 0.10017 0.18673 = 0.13559 -0.06699 0.02003 -0.06677 O2 4 0.657150 0.408442 0.945852 11.00000 0.19439 0.13968 = 0.08319 -0.00210 -0.05119 -0.08577 O3 4 0.513711 0.303514 0.945015 11.00000 0.07535 0.08522 = 0.06254 -0.00467 -0.00319 -0.01173 O4 4 0.508426 0.248165 0.890380 11.00000 0.07212 0.05596 = 0.06998 -0.00348 -0.00802 -0.01807 O5 4 0.430906 0.253214 0.797240 11.00000 0.12030 0.11786 = 0.13583 -0.06156 -0.05723 0.04404 O6 4 0.430137 0.430137 1.000000 10.50000 0.24448 0.24448 = 0.23321 0.00563 -0.00563 0.00779 N2 3 0.708375 0.318747 0.750284 11.00000 0.07876 0.09700 = 0.08153 -0.00855 0.01737 -0.00721 RB2 5 0.485754 0.377931 0.992559 10.50000 0.21477 0.17372 = 0.17643 0.02369 0.03315 0.01152 O7 4 0.500000 0.500000 1.000000 10.12500 0.21422 0.21422 = 0.20740 0.00000 0.00000 0.00000 HKLF 4 REM A in I432 REM R1 = 0.0567 for 3082 Fo > 4sig(Fo) and 0.0592 for all 3214 data REM 175 parameters refined using 37 restraints END WGHT 0.1080 29.6853 REM Highest difference peak 0.766, deepest hole -0.928, 1-sigma level 0.086 Q1 1 0.4501 0.2854 0.7836 11.00000 0.05 0.59 Q2 1 0.7500 0.2500 0.7500 10.16667 0.05 0.53 Q3 1 0.4514 0.4700 0.9892 11.00000 0.05 0.47 Q4 1 0.4394 0.5000 1.0000 10.50000 0.05 0.47 Q5 1 0.4810 0.4398 0.9987 11.00000 0.05 0.47 Q6 1 0.5000 0.3807 1.0000 10.50000 0.05 0.40 Q7 1 0.4128 0.4604 1.0336 11.00000 0.05 0.38 Q8 1 0.5453 0.3611 0.9431 11.00000 0.05 0.36 Q9 1 0.3988 0.4459 1.0238 11.00000 0.05 0.35 Q10 1 0.5113 0.3793 0.9386 11.00000 0.05 0.34 Q11 1 0.4722 0.3724 1.0525 11.00000 0.05 0.34 Q12 1 0.6901 0.3844 0.8151 11.00000 0.05 0.29 Q13 1 0.5017 0.3083 0.9416 11.00000 0.05 0.28 Q14 1 0.5116 0.2356 0.8908 11.00000 0.05 0.27 Q15 1 0.5320 0.3477 0.9617 11.00000 0.05 0.27 Q16 1 0.3869 0.3869 1.0000 10.50000 0.05 0.27 Q17 1 0.5000 0.3282 1.0000 10.50000 0.05 0.27 Q18 1 0.7500 0.3790 0.8790 10.50000 0.05 0.26 Q19 1 0.4535 0.4033 1.0523 11.00000 0.05 0.26 Q20 1 0.4894 0.3322 0.9534 11.00000 0.05 0.25 ; _shelx_res_checksum 41662 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1/2, -x+1/2, -y+1/2' '-z+1/2, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y+1/2' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x+1/2' '-y+1/2, -z+1/2, x+1/2' 'y+1/2, x+1/2, -z+1/2' '-y+1/2, -x+1/2, -z+1/2' 'y+1/2, -x+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, -y+1/2' '-x+1/2, z+1/2, y+1/2' '-x+1/2, -z+1/2, -y+1/2' 'x+1/2, -z+1/2, y+1/2' 'z+1/2, y+1/2, -x+1/2' 'z+1/2, -y+1/2, x+1/2' '-z+1/2, y+1/2, x+1/2' '-z+1/2, -y+1/2, -x+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Cd1 Cd 0.44974(18) 0.2469(4) 0.94137(19) 0.0506(11) Uani 0.5 1 d . . P Rb1 Rb 0.5000 0.17645(5) 0.82355(5) 0.0958(6) Uani 1 2 d S T P N1 N 0.6430(3) 0.2745(4) 0.7753(3) 0.085(2) Uani 1 1 d . . . H1A H 0.6252 0.2505 0.7682 0.102 Uiso 1 1 calc R U . C1 C 0.6674(5) 0.3941(5) 0.9049(5) 0.094(4) Uani 1 1 d . . . C2 C 0.6384(4) 0.3575(4) 0.8807(4) 0.078(3) Uani 1 1 d . . . C3 C 0.6544(3) 0.3381(4) 0.8363(4) 0.079(3) Uani 1 1 d . . . H3A H 0.6806 0.3512 0.8205 0.095 Uiso 1 1 calc R U . C4 C 0.6297(4) 0.2987(4) 0.8168(4) 0.082(3) Uani 1 1 d . . . C5 C 0.5874(3) 0.2839(4) 0.8395(4) 0.070(2) Uani 1 1 d . . . H5A H 0.5689 0.2603 0.8252 0.085 Uiso 1 1 calc R U . C6 C 0.5721(4) 0.3033(4) 0.8825(3) 0.067(2) Uani 1 1 d . . . C7 C 0.5979(3) 0.3406(3) 0.9023(4) 0.068(2) Uani 1 1 d . . . H7A H 0.5875 0.3544 0.9307 0.082 Uiso 1 1 calc R U . C8 C 0.5281(3) 0.2834(3) 0.9076(3) 0.0583(19) Uani 1 1 d . . . C9 C 0.6789(4) 0.2825(4) 0.7447(4) 0.073(2) Uani 1 1 d . . . O1 O 0.7031(4) 0.4106(5) 0.8860(4) 0.141(5) Uani 1 1 d . . . O2 O 0.6572(5) 0.4084(4) 0.9459(4) 0.139(5) Uani 1 1 d . . . O3 O 0.5137(2) 0.3035(3) 0.9450(2) 0.0744(17) Uani 1 1 d . . . O4 O 0.5084(2) 0.2482(2) 0.8904(2) 0.0660(15) Uani 1 1 d . . . O5 O 0.4309(4) 0.2532(4) 0.7972(4) 0.125(4) Uani 1 1 d . U . O6 O 0.4301(3) 0.4301(3) 1.0000 0.241(7) Uani 1 2 d DS TU P N2 N 0.7084(3) 0.3187(4) 0.7503(4) 0.086(2) Uani 1 1 d . . . Rb2 Rb 0.4858(3) 0.37793(18) 0.9926(4) 0.188(3) Uani 0.5 1 d . U P O7 O 0.5000 0.5000 1.0000 0.212(7) Uani 1 8 d DS TU P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0473(17) 0.055(2) 0.0490(18) -0.0002(16) -0.0031(16) -0.0004(16) Rb1 0.1090(12) 0.0892(7) 0.0892(7) -0.0314(8) -0.0169(6) -0.0169(6) N1 0.080(5) 0.102(7) 0.072(5) -0.020(4) 0.006(4) -0.019(5) C1 0.093(8) 0.112(10) 0.078(8) 0.004(6) -0.022(6) -0.029(7) C2 0.080(7) 0.067(6) 0.086(6) -0.004(5) -0.013(5) -0.015(4) C3 0.061(5) 0.083(7) 0.094(7) -0.008(5) -0.012(5) -0.027(5) C4 0.084(7) 0.102(8) 0.062(6) -0.017(5) -0.002(5) -0.030(6) C5 0.060(5) 0.075(6) 0.076(6) -0.018(5) -0.005(4) -0.015(4) C6 0.068(5) 0.075(6) 0.059(5) -0.013(4) -0.016(4) -0.012(4) C7 0.063(6) 0.068(5) 0.074(6) -0.009(4) -0.015(4) -0.013(4) C8 0.060(5) 0.061(5) 0.053(4) 0.001(4) -0.017(4) -0.002(4) C9 0.068(5) 0.084(6) 0.066(5) 0.000(5) 0.009(4) -0.019(5) O1 0.100(7) 0.187(12) 0.136(9) -0.067(9) 0.020(6) -0.067(7) O2 0.194(12) 0.140(8) 0.083(6) -0.002(6) -0.051(7) -0.086(8) O3 0.075(4) 0.085(4) 0.063(4) -0.005(3) -0.003(3) -0.012(3) O4 0.072(4) 0.056(3) 0.070(3) -0.003(3) -0.008(3) -0.018(3) O5 0.120(7) 0.118(7) 0.136(8) -0.062(6) -0.057(6) 0.044(6) O6 0.244(7) 0.244(7) 0.233(10) 0.006(7) -0.006(7) 0.008(9) N2 0.079(5) 0.097(6) 0.082(6) -0.009(5) 0.017(5) -0.007(5) Rb2 0.215(7) 0.174(3) 0.176(5) 0.024(4) 0.033(5) 0.012(3) O7 0.214(8) 0.214(8) 0.207(11) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Cd1 Cd1 O4 151(4) 46_455 . Cd1 Cd1 O1 90(2) 46_455 29_445 O4 Cd1 O1 110.1(4) . 29_445 Cd1 Cd1 O1 81(2) 46_455 15_565 O4 Cd1 O1 84.9(5) . 15_565 O1 Cd1 O1 73.4(7) 29_445 15_565 Cd1 Cd1 O3 98(3) 46_455 . O4 Cd1 O3 56.8(3) . . O1 Cd1 O3 159.6(5) 29_445 . O1 Cd1 O3 89.0(6) 15_565 . Cd1 Cd1 O3 74(3) 46_455 46_455 O4 Cd1 O3 125.9(4) . 46_455 O1 Cd1 O3 87.8(6) 29_445 46_455 O1 Cd1 O3 148.5(5) 15_565 46_455 O3 Cd1 O3 112.5(3) . 46_455 Cd1 Cd1 O4 25(3) 46_455 46_455 O4 Cd1 O4 171.5(4) . 46_455 O1 Cd1 O4 78.4(5) 29_445 46_455 O1 Cd1 O4 98.7(4) 15_565 46_455 O3 Cd1 O4 115.3(3) . 46_455 O3 Cd1 O4 51.9(3) 46_455 46_455 Cd1 Cd1 C8 125(4) 46_455 . O4 Cd1 C8 28.1(3) . . O1 Cd1 C8 136.0(5) 29_445 . O1 Cd1 C8 85.4(6) 15_565 . O3 Cd1 C8 28.7(3) . . O3 Cd1 C8 124.6(3) 46_455 . O4 Cd1 C8 144.0(4) 46_455 . Cd1 Cd1 Rb2 114(3) 46_455 46_455 O4 Cd1 Rb2 89.5(3) . 46_455 O1 Cd1 Rb2 83.2(4) 29_445 46_455 O1 Cd1 Rb2 152.2(4) 15_565 46_455 O3 Cd1 Rb2 110.5(3) . 46_455 O3 Cd1 Rb2 40.8(3) 46_455 46_455 O4 Cd1 Rb2 90.8(4) 46_455 46_455 C8 Cd1 Rb2 102.1(3) . 46_455 Cd1 Cd1 Rb2 61(3) 46_455 . O4 Cd1 Rb2 91.7(4) . . O1 Cd1 Rb2 142.7(4) 29_445 . O1 Cd1 Rb2 79.1(4) 15_565 . O3 Cd1 Rb2 37.1(2) . . O3 Cd1 Rb2 103.9(3) 46_455 . O4 Cd1 Rb2 81.4(3) 46_455 . C8 Cd1 Rb2 64.1(3) . . Rb2 Cd1 Rb2 128.3(2) 46_455 . Cd1 Cd1 Rb1 160.7(7) 46_455 . O4 Cd1 Rb1 38.72(19) . . O1 Cd1 Rb1 73.2(4) 29_445 . O1 Cd1 Rb1 85.2(3) 15_565 . O3 Cd1 Rb1 95.5(3) . . O3 Cd1 Rb1 113.8(4) 46_455 . O4 Cd1 Rb1 148.9(4) 46_455 . C8 Cd1 Rb1 66.8(2) . . Rb2 Cd1 Rb1 73.68(19) 46_455 . Rb2 Cd1 Rb1 129.3(3) . . Cd1 Cd1 Rb2 108(3) 46_455 48_656 O4 Cd1 Rb2 92.3(3) . 48_656 O1 Cd1 Rb2 92.0(5) 29_445 48_656 O1 Cd1 Rb2 163.0(4) 15_565 48_656 O3 Cd1 Rb2 103.5(2) . 48_656 O3 Cd1 Rb2 34.7(2) 46_455 48_656 O4 Cd1 Rb2 86.5(3) 46_455 48_656 C8 Cd1 Rb2 100.0(3) . 48_656 Rb2 Cd1 Rb2 10.78(16) 46_455 48_656 Rb2 Cd1 Rb2 117.82(8) . 48_656 Rb1 Cd1 Rb2 82.14(18) . 48_656 O4 Rb1 O4 176.0(3) 19_666 . O4 Rb1 O2 67.7(2) 19_666 48_656 O4 Rb1 O2 115.5(2) . 48_656 O4 Rb1 O2 115.5(2) 19_666 29_445 O4 Rb1 O2 67.7(2) . 29_445 O2 Rb1 O2 88.1(6) 48_656 29_445 O4 Rb1 O5 72.4(2) 19_666 19_666 O4 Rb1 O5 104.7(2) . 19_666 O2 Rb1 O5 89.9(4) 48_656 19_666 O2 Rb1 O5 170.2(3) 29_445 19_666 O4 Rb1 O5 104.7(2) 19_666 . O4 Rb1 O5 72.4(2) . . O2 Rb1 O5 170.2(3) 48_656 . O2 Rb1 O5 89.9(4) 29_445 . O5 Rb1 O5 93.7(5) 19_666 . O4 Rb1 C1 73.8(2) 19_666 48_656 O4 Rb1 C1 108.2(3) . 48_656 O2 Rb1 C1 21.7(3) 48_656 48_656 O2 Rb1 C1 104.4(4) 29_445 48_656 O5 Rb1 C1 71.5(4) 19_666 48_656 O5 Rb1 C1 165.0(4) . 48_656 O4 Rb1 C1 108.2(3) 19_666 29_445 O4 Rb1 C1 73.8(2) . 29_445 O2 Rb1 C1 104.4(4) 48_656 29_445 O2 Rb1 C1 21.7(3) 29_445 29_445 O5 Rb1 C1 165.0(4) 19_666 29_445 O5 Rb1 C1 71.5(4) . 29_445 C1 Rb1 C1 123.4(6) 48_656 29_445 O4 Rb1 C7 115.3(2) 19_666 48_656 O4 Rb1 C7 67.1(2) . 48_656 O2 Rb1 C7 50.5(2) 48_656 48_656 O2 Rb1 C7 82.4(3) 29_445 48_656 O5 Rb1 C7 88.9(3) 19_666 48_656 O5 Rb1 C7 138.7(2) . 48_656 C1 Rb1 C7 41.8(2) 48_656 48_656 C1 Rb1 C7 103.8(3) 29_445 48_656 O4 Rb1 C7 67.1(2) 19_666 29_445 O4 Rb1 C7 115.3(2) . 29_445 O2 Rb1 C7 82.4(3) 48_656 29_445 O2 Rb1 C7 50.5(2) 29_445 29_445 O5 Rb1 C7 138.7(2) 19_666 29_445 O5 Rb1 C7 88.9(3) . 29_445 C1 Rb1 C7 103.8(3) 48_656 29_445 C1 Rb1 C7 41.8(2) 29_445 29_445 C7 Rb1 C7 115.4(3) 48_656 29_445 O4 Rb1 C2 96.6(2) 19_666 48_656 O4 Rb1 C2 85.0(2) . 48_656 O2 Rb1 C2 40.7(2) 48_656 48_656 O2 Rb1 C2 101.2(3) 29_445 48_656 O5 Rb1 C2 71.3(3) 19_666 48_656 O5 Rb1 C2 149.0(3) . 48_656 C1 Rb1 C2 23.9(3) 48_656 48_656 C1 Rb1 C2 122.8(3) 29_445 48_656 C7 Rb1 C2 22.0(2) 48_656 48_656 C7 Rb1 C2 120.5(2) 29_445 48_656 O4 Rb1 C2 85.0(2) 19_666 29_445 O4 Rb1 C2 96.6(2) . 29_445 O2 Rb1 C2 101.2(3) 48_656 29_445 O2 Rb1 C2 40.7(2) 29_445 29_445 O5 Rb1 C2 149.0(3) 19_666 29_445 O5 Rb1 C2 71.3(3) . 29_445 C1 Rb1 C2 122.8(3) 48_656 29_445 C1 Rb1 C2 23.9(3) 29_445 29_445 C7 Rb1 C2 120.5(2) 48_656 29_445 C7 Rb1 C2 22.0(2) 29_445 29_445 C2 Rb1 C2 133.8(3) 48_656 29_445 C9 N1 C4 130.6(9) . . C9 N1 H1A 114.7 . . C4 N1 H1A 114.7 . . O1 C1 O2 117.6(11) . . O1 C1 C2 121.0(13) . . O2 C1 C2 121.3(12) . . O1 C1 Rb1 120.6(10) . 33_545 O2 C1 Rb1 58.2(8) . 33_545 C2 C1 Rb1 89.9(7) . 33_545 C7 C2 C3 120.9(9) . . C7 C2 C1 119.6(10) . . C3 C2 C1 119.4(11) . . C7 C2 Rb1 75.3(6) . 33_545 C3 C2 Rb1 127.4(7) . 33_545 C1 C2 Rb1 66.2(6) . 33_545 C4 C3 C2 118.6(10) . . C4 C3 H3A 120.7 . . C2 C3 H3A 120.7 . . N1 C4 C5 117.3(9) . . N1 C4 C3 124.8(10) . . C5 C4 C3 117.9(10) . . C6 C5 C4 122.5(8) . . C6 C5 H5A 118.8 . . C4 C5 H5A 118.8 . . C5 C6 C7 118.8(9) . . C5 C6 C8 120.5(8) . . C7 C6 C8 120.7(9) . . C2 C7 C6 120.9(10) . . C2 C7 Rb1 82.7(6) . 33_545 C6 C7 Rb1 122.0(7) . 33_545 C2 C7 H7A 119.5 . . C6 C7 H7A 119.5 . . Rb1 C7 H7A 65.8 33_545 . O4 C8 O3 123.0(9) . . O4 C8 C6 118.2(8) . . O3 C8 C6 118.8(7) . . O4 C8 Cd1 56.6(5) . . O3 C8 Cd1 66.6(5) . . C6 C8 Cd1 173.7(6) . . N2 C9 N1 121.6(10) . . N2 C9 N2 125.0(12) . 12_665 N1 C9 N2 113.4(9) . 12_665 C1 O1 Cd1 103.9(9) . 33_545 C1 O1 Cd1 112.2(9) . 16_655 Cd1 O1 Cd1 9.1(3) 33_545 16_655 C1 O2 Rb2 141.5(10) . 16_655 C1 O2 Rb1 100.1(10) . 33_545 Rb2 O2 Rb1 118.3(4) 16_655 33_545 C1 O2 Rb2 140.8(9) . 14_667 Rb2 O2 Rb2 5.31(11) 16_655 14_667 Rb1 O2 Rb2 119.0(4) 33_545 14_667 C8 O3 Cd1 84.7(5) . . C8 O3 Cd1 92.9(5) . 46_455 Cd1 O3 Cd1 8.6(3) . 46_455 C8 O3 Rb2 152.3(6) . . Cd1 O3 Rb2 109.1(3) . . Cd1 O3 Rb2 100.6(3) 46_455 . C8 O3 Rb2 151.4(6) . 3_657 Cd1 O3 Rb2 122.6(4) . 3_657 Cd1 O3 Rb2 114.1(3) 46_455 3_657 Rb2 O3 Rb2 19.3(3) . 3_657 C8 O4 Cd1 95.3(6) . . C8 O4 Cd1 91.7(6) . 46_455 Cd1 O4 Cd1 4.1(5) . 46_455 C8 O4 Rb1 153.0(6) . . Cd1 O4 Rb1 111.7(3) . . Cd1 O4 Rb1 115.2(3) 46_455 . Rb2 O6 Rb2 176.4(7) 13_557 . Rb2 O6 Rb2 162.1(6) 13_557 3_657 Rb2 O6 Rb2 15.0(3) . 3_657 Rb2 O6 Rb2 15.0(3) 13_557 15_565 Rb2 O6 Rb2 162.1(6) . 15_565 Rb2 O6 Rb2 153.7(6) 3_657 15_565 C9 N2 C9 114.9(11) . 6_566 Rb2 Rb2 O6 126.7(9) 3_657 . Rb2 Rb2 O3 88.3(8) 3_657 . O6 Rb2 O3 144.7(4) . . Rb2 Rb2 O2 158.5(4) 3_657 15_565 O6 Rb2 O2 73.4(4) . 15_565 O3 Rb2 O2 72.7(3) . 15_565 Rb2 Rb2 O3 72.4(8) 3_657 3_657 O6 Rb2 O3 117.6(5) . 3_657 O3 Rb2 O3 73.3(3) . 3_657 O2 Rb2 O3 92.1(3) 15_565 3_657 Rb2 Rb2 O6 38.2(7) 3_657 3_657 O6 Rb2 O6 104.4(6) . 3_657 O3 Rb2 O6 101.8(4) . 3_657 O2 Rb2 O6 154.5(5) 15_565 3_657 O3 Rb2 O6 110.5(3) 3_657 3_657 Rb2 Rb2 O7 82.50(11) 3_657 . O6 Rb2 O7 53.3(4) . . O3 Rb2 O7 142.4(4) . . O2 Rb2 O7 118.7(3) 15_565 . O3 Rb2 O7 136.1(4) 3_657 . O6 Rb2 O7 51.4(3) 3_657 . Rb2 Rb2 O2 16.2(3) 3_657 14_667 O6 Rb2 O2 138.0(4) . 14_667 O3 Rb2 O2 77.1(3) . 14_667 O2 Rb2 O2 142.8(4) 15_565 14_667 O3 Rb2 O2 58.2(3) 3_657 14_667 O6 Rb2 O2 53.5(3) 3_657 14_667 O7 Rb2 O2 98.5(2) . 14_667 Rb2 Rb2 Cd1 115.1(2) 3_657 46_455 O6 Rb2 Cd1 114.2(4) . 46_455 O3 Rb2 Cd1 38.56(19) . 46_455 O2 Rb2 Cd1 43.4(3) 15_565 46_455 O3 Rb2 Cd1 60.8(2) 3_657 46_455 O6 Rb2 Cd1 139.9(4) 3_657 46_455 O7 Rb2 Cd1 160.8(2) . 46_455 O2 Rb2 Cd1 99.6(2) 14_667 46_455 Rb2 Rb2 Cd1 112.5(3) 3_657 . O6 Rb2 Cd1 118.0(4) . . O3 Rb2 Cd1 33.79(18) . . O2 Rb2 Cd1 46.0(3) 15_565 . O3 Rb2 Cd1 62.4(2) 3_657 . O6 Rb2 Cd1 135.3(4) 3_657 . O7 Rb2 Cd1 160.8(3) . . O2 Rb2 Cd1 97.4(2) 14_667 . Cd1 Rb2 Cd1 4.82(19) 46_455 . Rb2 Rb2 Rb2 125.4(8) 3_657 13_557 O6 Rb2 Rb2 1.8(4) . 13_557 O3 Rb2 Rb2 145.9(4) . 13_557 O2 Rb2 Rb2 74.9(3) 15_565 13_557 O3 Rb2 Rb2 118.7(4) 3_657 13_557 O6 Rb2 Rb2 102.6(3) 3_657 13_557 O7 Rb2 Rb2 51.52(12) . 13_557 O2 Rb2 Rb2 137.0(4) 14_667 13_557 Cd1 Rb2 Rb2 115.88(13) 46_455 13_557 Cd1 Rb2 Rb2 119.65(14) . 13_557 Rb2 Rb2 Cd1 54.1(2) 3_657 48_656 O6 Rb2 Cd1 148.2(4) . 48_656 O3 Rb2 Cd1 53.5(2) . 48_656 O2 Rb2 Cd1 105.2(3) 15_565 48_656 O3 Rb2 Cd1 31.20(18) 3_657 48_656 O6 Rb2 Cd1 89.8(3) 3_657 48_656 O7 Rb2 Cd1 135.9(2) . 48_656 O2 Rb2 Cd1 37.9(2) 14_667 48_656 Cd1 Rb2 Cd1 62.87(17) 46_455 48_656 Cd1 Rb2 Cd1 61.51(8) . 48_656 Rb2 Rb2 Cd1 149.1(4) 13_557 48_656 Rb2 O7 Rb2 173.1(3) 14_667 13_557 Rb2 O7 Rb2 76.9(2) 14_667 2_665 Rb2 O7 Rb2 103.5(2) 13_557 2_665 Rb2 O7 Rb2 166.7(2) 14_667 15_565 Rb2 O7 Rb2 15.0(2) 13_557 15_565 Rb2 O7 Rb2 89.79(2) 2_665 15_565 Rb2 O7 Rb2 89.79(2) 14_667 4_567 Rb2 O7 Rb2 89.79(2) 13_557 4_567 Rb2 O7 Rb2 15.0(2) 2_665 4_567 Rb2 O7 Rb2 76.9(2) 15_565 4_567 Rb2 O7 Rb2 15.0(2) 14_667 16_655 Rb2 O7 Rb2 166.7(2) 13_557 16_655 Rb2 O7 Rb2 89.79(2) 2_665 16_655 Rb2 O7 Rb2 173.1(3) 15_565 16_655 Rb2 O7 Rb2 103.5(2) 4_567 16_655 Rb2 O7 Rb2 89.79(2) 14_667 3_657 Rb2 O7 Rb2 89.79(2) 13_557 3_657 Rb2 O7 Rb2 166.7(2) 2_665 3_657 Rb2 O7 Rb2 103.5(2) 15_565 3_657 Rb2 O7 Rb2 173.1(3) 4_567 3_657 Rb2 O7 Rb2 76.9(2) 16_655 3_657 Rb2 O7 Rb2 103.5(2) 14_667 . Rb2 O7 Rb2 77.0(2) 13_557 . Rb2 O7 Rb2 173.1(3) 2_665 . Rb2 O7 Rb2 89.79(2) 15_565 . Rb2 O7 Rb2 166.7(2) 4_567 . Rb2 O7 Rb2 89.79(2) 16_655 . Rb2 O7 Rb2 15.0(2) 3_657 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 Cd1 0.374(12) 46_455 Cd1 O4 2.178(10) . Cd1 O1 2.332(12) 29_445 Cd1 O1 2.360(12) 15_565 Cd1 O3 2.395(12) . Cd1 O3 2.474(11) 46_455 Cd1 O4 2.513(9) 46_455 Cd1 C8 2.599(13) . Cd1 Rb2 3.901(12) 46_455 Cd1 Rb2 4.068(12) . Cd1 Rb1 4.096(6) . Cd1 Rb2 4.361(11) 48_656 Rb1 O4 2.756(6) 19_666 Rb1 O4 2.756(6) . Rb1 O2 2.872(12) 48_656 Rb1 O2 2.872(12) 29_445 Rb1 O5 2.986(9) 19_666 Rb1 O5 2.986(9) . Rb1 C1 3.327(13) 48_656 Rb1 C1 3.327(13) 29_445 Rb1 C7 3.545(10) 48_656 Rb1 C7 3.545(10) 29_445 Rb1 C2 3.635(10) 48_656 Rb1 C2 3.635(10) 29_445 N1 C9 1.341(13) . N1 C4 1.396(14) . N1 H1A 0.8600 . C1 O1 1.221(16) . C1 O2 1.249(18) . C1 C2 1.473(16) . C1 Rb1 3.327(13) 33_545 C2 C7 1.370(16) . C2 C3 1.431(15) . C2 Rb1 3.635(10) 33_545 C3 C4 1.413(14) . C3 H3A 0.9300 . C4 C5 1.409(15) . C5 C6 1.387(14) . C5 H5A 0.9300 . C6 C7 1.388(12) . C6 C8 1.526(14) . C7 Rb1 3.545(10) 33_545 C7 H7A 0.9300 . C8 O4 1.230(10) . C8 O3 1.255(11) . C9 N2 1.317(12) . C9 N2 1.373(13) 12_665 O1 Cd1 2.332(12) 33_545 O1 Cd1 2.360(12) 16_655 O2 Rb2 2.715(16) 16_655 O2 Rb1 2.872(12) 33_545 O2 Rb2 3.568(15) 14_667 O3 Cd1 2.474(12) 46_455 O3 Rb2 2.595(11) . O3 Rb2 2.721(10) 3_657 O4 Cd1 2.513(9) 46_455 O6 Rb2 2.147(7) 13_557 O6 Rb2 2.147(7) . O6 Rb2 2.781(7) 3_657 O6 Rb2 2.781(7) 15_565 N2 C9 1.373(13) 6_566 Rb2 Rb2 0.901(13) 3_657 Rb2 O2 2.715(16) 15_565 Rb2 O3 2.721(10) 3_657 Rb2 O6 2.781(7) 3_657 Rb2 O7 3.449(5) . Rb2 O2 3.568(15) 14_667 Rb2 Cd1 3.901(12) 46_455 Rb2 Rb2 4.292(13) 13_557 Rb2 Cd1 4.361(11) 48_656 O7 Rb2 3.449(5) 14_667 O7 Rb2 3.449(5) 13_557 O7 Rb2 3.449(5) 2_665 O7 Rb2 3.449(5) 15_565 O7 Rb2 3.449(5) 4_567 O7 Rb2 3.449(5) 16_655 O7 Rb2 3.449(5) 3_657 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 4932 760 ' ' 2 0.500 0.500 0.500 4932 760 ' '