#------------------------------------------------------------------------------ #$Date: 2023-10-24 01:41:00 +0300 (Tue, 24 Oct 2023) $ #$Revision: 287081 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247568.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_7247568 loop_ _publ_author_name 'Zhou, Mi' 'Wang, Yujiang' 'Yuan, Guoyuan' 'Ju, Zhanfeng' 'Yuan, Daqiang' _publ_section_title ; Synthesis and Characterization of Two Metallo-Hydrogen-Bonded Organic Frameworks with Diverse Structures and Properties ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D3CE00917C _journal_year 2023 _chemical_absolute_configuration r,r _chemical_formula_sum 'C45 H63 Cu3 N6 O16 P' _chemical_formula_weight 1165.60 _chemical_name_systematic MHOF-PO4-2 _space_group_crystal_system hexagonal _space_group_IT_number 173 _space_group_name_Hall 'P 6c' _space_group_name_H-M_alt 'P 63' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2023-08-12 deposited with the CCDC. 2023-10-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 19.7940(2) _cell_length_b 19.7940(2) _cell_length_c 9.02850(10) _cell_measurement_reflns_used 14898 _cell_measurement_temperature 155(7) _cell_measurement_theta_max 72.0310 _cell_measurement_theta_min 4.4490 _cell_volume 3063.47(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 155(7) _diffrn_detector_area_resol_mean 10.5594 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'micro-focus sealed X-ray tube' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0228 _diffrn_reflns_av_unetI/netI 0.0132 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 22875 _diffrn_reflns_point_group_measured_fraction_full 0.981 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.154 _diffrn_reflns_theta_min 4.468 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.977 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.72057 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 1.264 _exptl_crystal_description needle _exptl_crystal_F_000 1210 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF/H2O' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.188 _refine_diff_density_min -0.261 _refine_diff_density_rms 0.037 _refine_ls_abs_structure_details ; Flack x determined using 1737 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.004(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.084 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3924 _refine_ls_number_restraints 144 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0203 _refine_ls_R_factor_gt 0.0199 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+0.6745P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.0541 _reflns_Friedel_coverage 0.827 _reflns_Friedel_fraction_full 0.961 _reflns_Friedel_fraction_max 0.945 _reflns_number_gt 3878 _reflns_number_total 3924 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3ce00917c2.cif _cod_data_source_block MHOF-PO4-2 _cod_original_cell_volume 3063.47(7) _cod_database_code 7247568 _shelx_shelxl_version_number 2017/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL C:\Users\ADMINI~1\Desktop\struct\struct\zm-mpmb-adsorption_a.res in P6(3) D:\xrd\ADSORPTION\A_sq.res created by SHELXL-2017/1 at 00:14:45 on 06-Aug-2023 CELL 1.54184 19.7940 19.7940 9.0285 90.000 90.000 120.000 ZERR 2.0000 0.0002 0.0002 0.0001 0.000 0.000 0.000 LATT -1 SYMM X-Y, X, 0.5+Z SYMM -Y, X-Y, Z SYMM -X, -Y, 0.5+Z SYMM -X+Y, -X, Z SYMM Y, -X+Y, 0.5+Z SFAC C H N O P CU UNIT 90 126 12 32 2 6 BOND $H ISOR 0.01 $C $N $O FLAT O14 C13 O15 H29 ABIN ABIN DFIX 0.96 0.02 O25 H22 DFIX 0.96 0.02 O25 H23 DFIX 0.96 0.02 O15 H29 DANG 1.35 0.02 H22 H23 ACTA FMAP 2 1 53 PLAN 5 0 0 TEMP -118.15 L.S. 100 0 36 WGHT 0.031300 0.674500 FVAR 0.44374 O1 4 0.333333 0.666667 0.815506 10.33333 0.02462 0.02462 = 0.01793 0.00000 0.00000 0.01231 P2 5 0.333333 0.666667 0.647690 10.33333 0.01445 0.01445 = 0.01698 0.00000 0.00000 0.00722 O3 4 0.321430 0.588169 0.588413 11.00000 0.01742 0.01534 = 0.02130 -0.00047 -0.00273 0.00847 CU4 6 0.305992 0.550093 0.380275 11.00000 0.01400 0.01407 = 0.02102 -0.00122 -0.00041 0.00678 N5 3 0.299953 0.490106 0.195222 11.00000 0.01669 0.02098 = 0.02918 -0.00586 0.00131 0.00828 AFIX 13 H5 2 0.255337 0.484788 0.134358 11.00000 -1.20000 AFIX 0 C6 1 0.371445 0.528848 0.102116 11.00000 0.01872 0.02566 = 0.02171 -0.00350 0.00122 0.01014 AFIX 23 H6A 2 0.373527 0.574167 0.051280 11.00000 -1.20000 H6B 2 0.368573 0.491842 0.025220 11.00000 -1.20000 AFIX 0 C7 1 0.444441 0.555954 0.190389 11.00000 0.01687 0.01875 = 0.02269 0.00167 0.00221 0.00848 C8 1 0.495832 0.529254 0.162798 11.00000 0.02143 0.01958 = 0.02343 -0.00202 0.00261 0.01125 AFIX 43 H8 2 0.482033 0.488076 0.093970 11.00000 -1.20000 AFIX 0 C9 1 0.567731 0.562169 0.235003 11.00000 0.02117 0.02110 = 0.02403 -0.00014 0.00262 0.01303 C10 1 0.586624 0.621599 0.337900 11.00000 0.02012 0.02080 = 0.02233 -0.00061 -0.00065 0.01207 AFIX 43 H10 2 0.636641 0.645982 0.383192 11.00000 -1.20000 AFIX 0 C11 1 0.533900 0.646199 0.376088 11.00000 0.02030 0.01820 = 0.01899 -0.00001 0.00086 0.01138 C12 1 0.461952 0.613207 0.299846 11.00000 0.01870 0.01519 = 0.02143 0.00298 0.00375 0.00979 C13 1 0.622704 0.533199 0.208573 11.00000 0.02369 0.02286 = 0.02267 0.00040 0.00216 0.01426 O14 4 0.692275 0.570251 0.240859 11.00000 0.02119 0.02945 = 0.03835 -0.00793 -0.00356 0.01565 O15 4 0.589803 0.463879 0.147172 11.00000 0.02214 0.02685 = 0.04669 -0.01143 -0.00314 0.01579 O16 4 0.410048 0.635843 0.328785 11.00000 0.01598 0.01507 = 0.02508 -0.00048 0.00161 0.00857 C17 1 0.552537 0.702870 0.501364 11.00000 0.01926 0.01848 = 0.01984 -0.00118 -0.00105 0.00982 AFIX 23 H17A 2 0.512781 0.677424 0.579958 11.00000 -1.20000 H17B 2 0.603747 0.715899 0.543905 11.00000 -1.20000 AFIX 0 N18 3 0.554957 0.775951 0.456232 11.00000 0.01559 0.01678 = 0.02614 -0.00113 -0.00089 0.00718 AFIX 13 H18 2 0.566974 0.808856 0.547172 11.00000 -1.20000 AFIX 0 C19 1 0.616727 0.822570 0.346033 11.00000 0.01798 0.02798 = 0.04494 0.01252 0.00578 0.01066 AFIX 13 H19 2 0.622776 0.785403 0.279912 11.00000 -1.20000 AFIX 0 C20 1 0.695320 0.876895 0.414017 11.00000 0.01820 0.04685 = 0.08245 0.02836 -0.00633 0.00402 AFIX 23 H20A 2 0.712736 0.846170 0.472804 11.00000 -1.20000 H20B 2 0.690542 0.913571 0.481887 11.00000 -1.20000 AFIX 0 C21 1 0.755768 0.922782 0.295878 11.00000 0.02238 0.09109 = 0.11928 0.06185 0.00506 0.00934 AFIX 23 H21A 2 0.765745 0.886743 0.236093 11.00000 -1.20000 H21B 2 0.805349 0.960971 0.343827 11.00000 -1.20000 AFIX 0 C22 1 0.727584 0.966062 0.193915 11.00000 0.02906 0.08341 = 0.11303 0.06585 0.00592 0.00170 AFIX 23 H22A 2 0.725227 1.007499 0.251138 11.00000 -1.20000 H22B 2 0.765619 0.991334 0.112549 11.00000 -1.20000 AFIX 0 C23 1 0.648669 0.912074 0.129324 11.00000 0.02892 0.08120 = 0.08721 0.06219 0.01231 0.01408 AFIX 23 H23A 2 0.652252 0.874343 0.062469 11.00000 -1.20000 H23B 2 0.631192 0.942593 0.070039 11.00000 -1.20000 AFIX 0 C24 1 0.588926 0.867790 0.251075 11.00000 0.02079 0.02634 = 0.05439 0.01731 0.00022 0.00898 AFIX 13 H24 2 0.584177 0.906351 0.315356 11.00000 -1.20000 AFIX 0 O25 4 0.491005 0.723773 0.902985 11.00000 0.03952 0.04133 = 0.03559 -0.00669 -0.00733 0.02488 H22 2 0.505672 0.733744 0.801872 11.00000 0.20166 H29 2 0.624747 0.443828 0.129860 11.00000 0.09602 H23 2 0.436923 0.699562 0.872484 11.00000 0.06478 HKLF 4 REM C:\Users\ADMINI~1\Desktop\struct\struct\zm-mpmb-adsorption_a.res in P6(3) REM R1 = 0.0199 for 3878 Fo > 4sig(Fo) and 0.0203 for all 3924 data REM 226 parameters refined using 144 restraints END WGHT 0.0313 0.6745 REM Highest difference peak 0.188, deepest hole -0.261, 1-sigma level 0.037 Q1 1 0.4184 0.6739 0.3754 11.00000 0.05 0.17 Q2 1 0.3592 0.5935 0.4839 11.00000 0.05 0.16 Q3 1 0.3712 0.6080 0.1559 11.00000 0.05 0.15 Q4 1 0.2572 0.5630 0.1604 11.00000 0.05 0.14 Q5 1 0.5214 0.7786 0.8831 11.00000 0.05 0.14 ; _shelx_res_checksum 84550 _shelx_fab_file ; -3 6 10 0.53 0.07 -2 6 10 -0.12 -0.15 -1 6 10 -0.61 -0.35 -4 7 10 -0.22 -0.62 -3 7 10 -0.50 -0.22 -2 7 10 -0.67 -0.23 -1 7 10 -0.76 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23 0 0.66 -0.11 -9 23 0 1.12 -0.04 -8 23 0 0.13 0.11 -7 23 0 0.56 -0.20 -6 23 0 0.02 0.08 -5 23 0 -0.06 0.07 -16 24 0 -0.34 -0.06 -15 24 0 -0.02 -0.13 -14 24 0 -0.15 -0.04 -13 24 0 -0.07 0.04 -12 24 0 -0.15 0.08 -11 24 0 -0.40 -0.03 -10 24 0 0.71 -0.09 -9 24 0 1.04 -0.02 -2 22 1 0.39 0.03 -9 24 1 0.74 -0.02 -4 22 3 -0.35 -0.16 -5 7 7 0.96 -2.31 -2 8 7 0.23 -1.94 0 0 8 1.82 1.45 0 1 8 -0.26 1.19 -1 2 8 -0.76 -0.59 0 2 8 0.14 -1.83 -2 3 8 0.59 -1.47 -1 3 8 -0.51 -0.31 0 3 8 1.15 -0.86 -3 4 8 -0.44 1.48 -2 4 8 -1.00 1.15 -1 4 8 1.00 -0.43 0 4 8 1.13 0.72 -4 5 8 0.54 -0.32 -3 5 8 -1.98 1.81 -2 5 8 0.37 -0.72 -1 5 8 1.33 0.10 0 5 8 0.05 0.35 -5 6 8 -0.19 -0.47 -4 6 8 -0.06 0.54 -3 6 8 -1.04 0.53 -2 6 8 0.13 0.89 -1 6 8 -0.56 1.48 -5 7 8 0.46 1.24 -4 7 8 1.84 -0.24 0 1 9 -0.18 0.09 -1 2 9 0.77 0.83 0 2 9 0.44 -0.07 -2 3 9 0.69 0.73 -1 3 9 2.19 0.30 0 3 9 0.21 -0.21 -3 4 9 -0.66 0.45 -2 4 9 -0.61 0.23 -1 4 9 -0.43 -0.24 0 4 9 -1.41 -0.37 -3 5 9 -1.21 0.11 -2 5 9 -1.15 -0.15 -1 5 9 -0.71 -0.26 0 5 9 -0.21 -0.16 -4 6 9 -0.27 -0.06 -3 6 9 0.23 -0.10 -2 6 9 -0.53 0.03 -1 6 9 0.74 -0.15 -3 7 9 0.15 -0.04 -2 7 9 0.81 -0.15 -2 8 9 0.17 0.41 0 0 10 -1.73 0.20 0 1 10 -0.02 0.37 -1 2 10 0.90 0.05 0 2 10 0.60 -0.24 -2 3 10 0.03 -0.30 -1 3 10 0.78 -0.18 0 3 10 -0.51 -0.30 -3 4 10 -0.51 0.23 -2 4 10 0.63 0.02 -1 4 10 -0.16 -0.39 0 4 10 -0.86 -0.35 -4 5 10 -0.61 -0.53 -3 5 10 0.73 0.23 -2 5 10 0.43 -0.27 -1 5 10 -0.39 -0.58 0 5 10 -0.55 -0.62 -5 6 10 -0.17 -0.70 -4 6 10 0.36 -0.64 0 6 10 -0.19 -0.37 -6 7 10 -0.11 -0.07 -5 7 10 -0.11 -0.32 0 1 11 -0.04 0.07 -1 2 11 -0.62 0.43 0 2 11 0.13 -0.03 -2 3 11 -0.77 0.40 -1 3 11 -0.37 -0.23 0 3 11 0.51 -0.60 0 1 0 87.41 -0.65 -19 23 0 -0.17 0.03 -4 23 0 0.79 -0.10 -8 24 0 -0.16 0.05 -16 24 1 0.17 0.41 -8 24 1 0.58 0.08 -18 23 2 -0.06 0.02 -5 23 2 0.02 0.37 -14 24 2 -0.35 -0.30 -10 24 2 -0.29 -0.28 -20 21 3 0.82 -0.50 -1 21 3 -0.58 -0.44 -16 23 3 0.38 -0.20 -15 23 3 0.03 0.32 -7 23 3 -0.23 -0.29 -12 23 4 -0.45 -0.02 -11 23 4 -0.35 -0.26 0 19 5 -0.32 0.37 -18 20 5 -0.19 0.30 -2 20 5 -0.16 -0.09 -16 21 5 -0.46 -0.42 -5 21 5 -0.20 -0.11 -12 22 5 -0.71 0.35 -11 22 5 0.05 0.31 -10 22 5 0.67 0.44 0 18 6 0.16 -0.29 -15 20 6 0.07 -0.06 -6 20 6 -0.21 0.33 -5 20 6 0.09 0.22 -16 17 7 0.41 -0.29 -1 17 7 0.04 0.01 -12 19 7 -0.03 0.04 -11 19 7 -0.03 0.03 -8 19 7 0.57 0.00 -7 19 7 0.05 0.63 -11 17 8 -0.26 -0.34 -10 17 8 0.10 0.00 -7 17 8 -0.69 0.78 -6 17 8 -0.59 0.21 -12 13 9 -0.55 0.09 -1 13 9 0.06 -0.05 -11 14 9 -0.11 -0.45 -3 14 9 -0.40 -0.74 -9 10 10 -0.13 -0.06 -2 10 10 -0.38 0.74 -1 10 10 -0.12 0.77 -7 11 10 0.42 0.09 -6 11 10 0.27 0.01 -5 11 10 0.37 0.77 -4 11 10 0.24 0.62 -3 4 11 -0.66 0.61 -2 4 11 -0.46 0.01 -1 4 11 0.06 -0.60 0 4 11 0.37 -0.33 -3 5 11 -0.24 0.35 -2 5 11 -0.03 -0.13 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 290617) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 -0.054 908 192 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 0 2.578 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL E:/mpmbR = 0.06uct/a CELL 19.7940 19.7940 9.0285 90.00 90.00 120.00 SPGR P63 # Solvent Accessible Volume = 907 # Electrons Found in S.A.V. = 190 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others Q101 0.346 0.921 0.883 ! 3.07 eA-3 C102 0.231 0.251 0.767 ! 2.75 eA-3 C103 0.383 0.297 0.476 ! 1.91 eA-3 C104 0.686 0.765 0.033 ! 1.89 eA-3 C105 0.136 0.841 0.814 ! 1.73 eA-3 C106 1.000 1.003 0.282 ! 1.46 eA-3 C107 0.862 0.958 0.663 ! 1.32 eA-3 C108 0.961 0.126 0.185 ! 1.13 eA-3 C109 0.941 0.034 0.084 ! 1.02 eA-3 C110 0.025 0.907 0.935 ! 1.01 eA-3 C111 0.081 0.079 0.936 ! 0.98 eA-3 C112 0.018 0.072 0.630 ! 0.96 eA-3 C113 1.001 0.999 0.188 ! 0.89 eA-3 C114 0.876 0.967 0.830 ! 0.89 eA-3 C115 0.930 0.015 0.988 ! 0.88 eA-3 C116 0.172 0.079 0.349 ! 0.83 eA-3 C117 0.075 0.017 0.582 ! 0.81 eA-3 C118 1.007 0.968-0.017 ! 0.55 eA-3 C119 0.019 0.951 0.692 ! 0.53 eA-3 ) ; _shelx_fab_checksum 33948 _platon_squeeze_void_probe_radius 1.20 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.333333 0.666667 0.8155(3) 0.0224(5) Uani 1 3 d S TU P . . P2 P 0.333333 0.666667 0.64769(10) 0.01529(17) Uani 1 3 d S T P . . O3 O 0.32143(8) 0.58817(8) 0.58841(16) 0.0179(3) Uani 1 1 d . U . . . Cu4 Cu 0.30599(2) 0.55009(2) 0.38028(4) 0.01647(9) Uani 1 1 d . . . . . N5 N 0.29995(10) 0.49011(11) 0.1952(2) 0.0228(4) Uani 1 1 d . U . . . H5 H 0.255337 0.484788 0.134358 0.027 Uiso 1 1 calc R U . . . C6 C 0.37145(12) 0.52885(13) 0.1021(3) 0.0225(4) Uani 1 1 d . U . . . H6A H 0.373527 0.574167 0.051280 0.027 Uiso 1 1 calc R U . . . H6B H 0.368573 0.491842 0.025220 0.027 Uiso 1 1 calc R U . . . C7 C 0.44444(12) 0.55595(12) 0.1904(2) 0.0196(4) Uani 1 1 d . U . . . C8 C 0.49583(13) 0.52925(12) 0.1628(2) 0.0210(4) Uani 1 1 d . U . . . H8 H 0.482033 0.488076 0.093970 0.025 Uiso 1 1 calc R U . . . C9 C 0.56773(12) 0.56217(12) 0.2350(3) 0.0210(4) Uani 1 1 d . U . . . C10 C 0.58662(12) 0.62160(12) 0.3379(2) 0.0203(4) Uani 1 1 d . U . . . H10 H 0.636641 0.645982 0.383192 0.024 Uiso 1 1 calc R U . . . C11 C 0.53390(11) 0.64620(11) 0.3761(3) 0.0184(4) Uani 1 1 d . U . . . C12 C 0.46195(12) 0.61321(11) 0.2998(2) 0.0179(4) Uani 1 1 d . U . . . C13 C 0.62270(13) 0.53320(13) 0.2086(2) 0.0219(4) Uani 1 1 d . U . . . O14 O 0.69228(9) 0.57025(10) 0.2409(2) 0.0283(4) Uani 1 1 d . U . . . O15 O 0.58980(9) 0.46388(9) 0.1472(2) 0.0303(4) Uani 1 1 d D U . . . O16 O 0.41005(8) 0.63584(8) 0.32878(17) 0.0184(3) Uani 1 1 d . U . . . C17 C 0.55254(12) 0.70287(12) 0.5014(2) 0.0190(4) Uani 1 1 d . U . . . H17A H 0.512781 0.677424 0.579958 0.023 Uiso 1 1 calc R U . . . H17B H 0.603747 0.715899 0.543905 0.023 Uiso 1 1 calc R U . . . N18 N 0.55496(10) 0.77595(10) 0.4562(2) 0.0199(4) Uani 1 1 d . U . . . H18 H 0.566974 0.808856 0.547172 0.024 Uiso 1 1 calc R U . . . C19 C 0.61673(13) 0.82257(14) 0.3460(3) 0.0307(6) Uani 1 1 d . U . . . H19 H 0.622776 0.785403 0.279912 0.037 Uiso 1 1 calc R U . . . C20 C 0.69532(15) 0.87690(18) 0.4140(4) 0.0546(10) Uani 1 1 d . U . . . H20A H 0.712736 0.846170 0.472804 0.066 Uiso 1 1 calc R U . . . H20B H 0.690542 0.913571 0.481887 0.066 Uiso 1 1 calc R U . . . C21 C 0.75577(18) 0.9228(3) 0.2959(6) 0.0860(16) Uani 1 1 d . U . . . H21A H 0.765745 0.886743 0.236093 0.103 Uiso 1 1 calc R U . . . H21B H 0.805349 0.960971 0.343827 0.103 Uiso 1 1 calc R U . . . C22 C 0.7276(2) 0.9661(3) 0.1939(6) 0.0869(17) Uani 1 1 d . U . . . H22A H 0.725227 1.007499 0.251138 0.104 Uiso 1 1 calc R U . . . H22B H 0.765619 0.991334 0.112549 0.104 Uiso 1 1 calc R U . . . C23 C 0.64867(18) 0.9121(2) 0.1293(5) 0.0718(13) Uani 1 1 d . U . . . H23A H 0.652252 0.874343 0.062469 0.086 Uiso 1 1 calc R U . . . H23B H 0.631192 0.942593 0.070039 0.086 Uiso 1 1 calc R U . . . C24 C 0.58893(14) 0.86779(14) 0.2511(3) 0.0351(6) Uani 1 1 d . U . . . H24 H 0.584177 0.906351 0.315356 0.042 Uiso 1 1 calc R U . . . O25 O 0.49101(11) 0.72377(11) 0.9030(2) 0.0367(4) Uani 1 1 d D U . . . H22 H 0.506(3) 0.734(4) 0.802(4) 0.20(4) Uiso 1 1 d D . . . . H29 H 0.625(2) 0.444(3) 0.130(5) 0.096(16) Uiso 1 1 d D . . . . H23 H 0.4369(14) 0.700(2) 0.872(5) 0.065(10) Uiso 1 1 d D . . . . 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 O1 0.0246(8) 0.0246(8) 0.0179(12) 0.000 0.000 0.0123(4) P2 0.0144(2) 0.0144(2) 0.0170(4) 0.000 0.000 0.00722(12) O3 0.0174(6) 0.0153(7) 0.0213(7) -0.0005(5) -0.0027(5) 0.0085(5) Cu4 0.01400(13) 0.01407(13) 0.02102(15) -0.00122(13) -0.00041(14) 0.00678(10) N5 0.0167(8) 0.0210(9) 0.0292(11) -0.0059(7) 0.0013(7) 0.0083(7) C6 0.0187(10) 0.0257(10) 0.0217(11) -0.0035(8) 0.0012(8) 0.0101(8) C7 0.0169(9) 0.0188(10) 0.0227(11) 0.0017(8) 0.0022(8) 0.0085(8) C8 0.0214(10) 0.0196(10) 0.0234(11) -0.0020(8) 0.0026(8) 0.0112(8) C9 0.0212(10) 0.0211(10) 0.0240(10) -0.0001(8) 0.0026(8) 0.0130(9) C10 0.0201(9) 0.0208(9) 0.0223(11) -0.0006(7) -0.0007(7) 0.0121(8) C11 0.0203(8) 0.0182(8) 0.0190(9) 0.0000(10) 0.0009(9) 0.0114(7) C12 0.0187(9) 0.0152(9) 0.0214(10) 0.0030(8) 0.0038(8) 0.0098(8) C13 0.0237(11) 0.0229(10) 0.0227(11) 0.0004(8) 0.0022(8) 0.0143(9) O14 0.0212(8) 0.0294(8) 0.0383(10) -0.0079(7) -0.0036(7) 0.0156(7) O15 0.0221(8) 0.0268(8) 0.0467(10) -0.0114(7) -0.0031(7) 0.0158(7) O16 0.0160(6) 0.0151(6) 0.0251(8) -0.0005(5) 0.0016(5) 0.0086(5) C17 0.0193(10) 0.0185(10) 0.0198(10) -0.0012(8) -0.0011(8) 0.0098(8) N18 0.0156(8) 0.0168(8) 0.0261(10) -0.0011(7) -0.0009(7) 0.0072(7) C19 0.0180(10) 0.0280(11) 0.0449(17) 0.0125(10) 0.0058(9) 0.0107(9) C20 0.0182(12) 0.0469(16) 0.082(3) 0.0284(16) -0.0063(13) 0.0040(11) C21 0.0224(15) 0.091(3) 0.119(4) 0.062(3) 0.0051(18) 0.0093(16) C22 0.0291(16) 0.083(3) 0.113(4) 0.066(3) 0.0059(19) 0.0017(17) C23 0.0289(14) 0.081(2) 0.087(3) 0.062(2) 0.0123(16) 0.0141(16) C24 0.0208(11) 0.0263(12) 0.0544(17) 0.0173(11) 0.0002(11) 0.0090(10) O25 0.0395(10) 0.0413(10) 0.0356(12) -0.0067(8) -0.0073(8) 0.0249(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 P2 O3 110.25(6) . 5_565 ? O1 P2 O3 110.25(6) . 3_665 ? O3 P2 O3 108.67(6) 5_565 3_665 ? O1 P2 O3 110.25(6) . . ? O3 P2 O3 108.68(6) 5_565 . ? O3 P2 O3 108.68(6) 3_665 . ? P2 O3 Cu4 128.66(9) . . ? O16 Cu4 O3 90.01(6) . . ? O16 Cu4 N5 92.33(7) . . ? O3 Cu4 N5 163.12(7) . . ? O16 Cu4 N18 160.09(6) . 5_565 ? O3 Cu4 N18 87.75(7) . 5_565 ? N5 Cu4 N18 84.38(8) . 5_565 ? O16 Cu4 O16 106.27(7) . 5_565 ? O3 Cu4 O16 93.84(6) . 5_565 ? N5 Cu4 O16 101.52(7) . 5_565 ? N18 Cu4 O16 93.62(6) 5_565 5_565 ? C6 N5 C24 115.29(18) . 5_565 ? C6 N5 Cu4 113.79(14) . . ? C24 N5 Cu4 103.91(16) 5_565 . ? C6 N5 H5 107.8 . . ? C24 N5 H5 107.8 5_565 . ? Cu4 N5 H5 107.8 . . ? N5 C6 C7 112.54(18) . . ? N5 C6 H6A 109.1 . . ? C7 C6 H6A 109.1 . . ? N5 C6 H6B 109.1 . . ? C7 C6 H6B 109.1 . . ? H6A C6 H6B 107.8 . . ? C8 C7 C12 120.1(2) . . ? C8 C7 C6 122.02(19) . . ? C12 C7 C6 117.85(19) . . ? C7 C8 C9 120.7(2) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 119.05(19) . . ? C10 C9 C13 119.64(19) . . ? C8 C9 C13 121.27(19) . . ? C9 C10 C11 121.73(19) . . ? C9 C10 H10 119.1 . . ? C11 C10 H10 119.1 . . ? C10 C11 C12 118.3(2) . . ? C10 C11 C17 119.88(19) . . ? C12 C11 C17 121.72(17) . . ? O16 C12 C7 119.04(19) . . ? O16 C12 C11 121.06(19) . . ? C7 C12 C11 119.91(18) . . ? O14 C13 O15 123.1(2) . . ? O14 C13 C9 123.5(2) . . ? O15 C13 C9 113.36(19) . . ? C13 O15 H29 115(3) . . ? C12 O16 Cu4 114.03(12) . . ? C12 O16 Cu4 119.66(12) . 3_665 ? Cu4 O16 Cu4 123.54(7) . 3_665 ? N18 C17 C11 113.45(18) . . ? N18 C17 H17A 108.9 . . ? C11 C17 H17A 108.9 . . ? N18 C17 H17B 108.9 . . ? C11 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? C17 N18 C19 113.93(17) . . ? C17 N18 Cu4 111.85(13) . 3_665 ? C19 N18 Cu4 109.84(14) . 3_665 ? C17 N18 H18 106.9 . . ? C19 N18 H18 106.9 . . ? Cu4 N18 H18 106.9 3_665 . ? N18 C19 C20 113.9(2) . . ? N18 C19 C24 108.31(18) . . ? C20 C19 C24 110.8(2) . . ? N18 C19 H19 107.9 . . ? C20 C19 H19 107.9 . . ? C24 C19 H19 107.9 . . ? C19 C20 C21 111.3(3) . . ? C19 C20 H20A 109.4 . . ? C21 C20 H20A 109.4 . . ? C19 C20 H20B 109.4 . . ? C21 C20 H20B 109.4 . . ? H20A C20 H20B 108.0 . . ? C20 C21 C22 110.9(3) . . ? C20 C21 H21A 109.5 . . ? C22 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C22 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? C23 C22 C21 111.9(3) . . ? C23 C22 H22A 109.2 . . ? C21 C22 H22A 109.2 . . ? C23 C22 H22B 109.2 . . ? C21 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? C22 C23 C24 111.1(4) . . ? C22 C23 H23A 109.4 . . ? C24 C23 H23A 109.4 . . ? C22 C23 H23B 109.4 . . ? C24 C23 H23B 109.4 . . ? H23A C23 H23B 108.0 . . ? N5 C24 C19 106.62(18) 3_665 . ? N5 C24 C23 114.3(3) 3_665 . ? C19 C24 C23 109.7(2) . . ? N5 C24 H24 108.7 3_665 . ? C19 C24 H24 108.7 . . ? C23 C24 H24 108.7 . . ? H22 O25 H23 89(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 P2 1.515(3) . ? P2 O3 1.5461(14) 5_565 ? P2 O3 1.5460(14) 3_665 ? P2 O3 1.5460(14) . ? O3 Cu4 1.9906(15) . ? Cu4 O16 1.9605(14) . ? Cu4 N5 2.0183(19) . ? Cu4 N18 2.0313(17) 5_565 ? Cu4 O16 2.1473(14) 5_565 ? N5 C6 1.487(3) . ? N5 C24 1.491(3) 5_565 ? N5 H5 1.0000 . ? C6 C7 1.495(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.383(3) . ? C7 C12 1.410(3) . ? C8 C9 1.396(3) . ? C8 H8 0.9500 . ? C9 C10 1.395(3) . ? C9 C13 1.481(3) . ? C10 C11 1.398(3) . ? C10 H10 0.9500 . ? C11 C12 1.414(3) . ? C11 C17 1.503(3) . ? C12 O16 1.336(2) . ? C13 O14 1.229(3) . ? C13 O15 1.312(3) . ? O15 H29 0.97(2) . ? C17 N18 1.480(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? N18 C19 1.486(3) . ? N18 H18 1.0000 . ? C19 C20 1.510(4) . ? C19 C24 1.527(3) . ? C19 H19 1.0000 . ? C20 C21 1.519(5) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.540(5) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.501(5) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.529(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24 1.0000 . ? O25 H22 0.95(3) . ? O25 H23 0.97(2) . ? 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 -0.054 908 192 ' '