#------------------------------------------------------------------------------ #$Date: 2020-04-29 01:48:52 +0300 (Wed, 29 Apr 2020) $ #$Revision: 251253 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240418.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_7240418 loop_ _publ_author_name 'He, Cheng' 'Hou, Chao' 'Wang, Yumin' 'Gong, Xue Yong' 'Jiang, Hong Li' 'Sun, YongBin' 'Liu, Kun' 'Cao, Xiao Qun' _publ_section_title ; Open metal sites(OMSs) and Lewis basic sites(LBSs) -functionalized copper-organic framework with high CO2 uptake performance and highly selective CO2/N2 and CO2/CH4 separation ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C9CE02005E _journal_year 2020 _chemical_formula_sum 'C24 H16 Cu2 N4 O10' _chemical_formula_weight 647.49 _space_group_crystal_system orthorhombic _space_group_IT_number 42 _space_group_name_Hall 'F 2 -2' _space_group_name_H-M_alt 'F m m 2' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2019-12-16 deposited with the CCDC. 2020-04-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 21.824(6) _cell_length_b 22.950(6) _cell_length_c 14.977(4) _cell_measurement_reflns_used 4236 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 26.23 _cell_measurement_theta_min 2.34 _cell_volume 7501(3) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0426 _diffrn_reflns_av_unetI/netI 0.0349 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_number 1819 _diffrn_reflns_point_group_measured_fraction_full 0.519 _diffrn_reflns_point_group_measured_fraction_max 0.519 _diffrn_reflns_theta_full 25.008 _diffrn_reflns_theta_max 25.008 _diffrn_reflns_theta_min 2.576 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.178 _exptl_absorpt_correction_T_max 0.828 _exptl_absorpt_correction_T_min 0.775 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.147 _exptl_crystal_description block _exptl_crystal_F_000 2608 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.972 _refine_diff_density_min -0.714 _refine_diff_density_rms 0.120 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 0.10(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 313 _refine_ls_number_reflns 1819 _refine_ls_number_restraints 1943 _refine_ls_restrained_S_all 0.771 _refine_ls_R_factor_all 0.0656 _refine_ls_R_factor_gt 0.0637 _refine_ls_shift/su_max 0.038 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+11.3369P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1850 _refine_ls_wR_factor_ref 0.1864 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full 0.000 _reflns_Friedel_fraction_max 0.000 _reflns_number_gt 1705 _reflns_number_total 1819 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ce02005e2.cif _cod_data_source_block hc01 _cod_database_code 7240418 _shelx_shelxl_version_number 2016/6 _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_estimated_absorpt_t_min 0.782 _shelx_estimated_absorpt_t_max 0.834 _shelx_res_file ; TITL 33_a.res in Fmm2 33_a_sq.res created by SHELXL-2016/6 at 22:33:04 on 07-Nov-2018 CELL 0.71073 21.8237 22.9503 14.9769 90.000 90.000 90.000 ZERR 8.000 0.0057 0.0061 0.0038 0.000 0.000 0.000 LATT -4 SYMM -X, -Y, Z SYMM X, -Y, Z SYMM -X, Y, Z SFAC C H N O Cu UNIT 192 128 32 80 16 omit 4 0 2 omit 1 3 3 OMIT -3.00 50.02 L.S. 20 ACTA BOND $H FMAP 2 PLAN 20 abin size .22 .18 .16 SIMU .03 .03 4 $C $N $O DFIX 1.3 .01 C2 O1 C2 O2 C13 O3 C13 O4 EADP CU2 CU1' EADP CU1 CU2' EXYZ CU2 CU1' EXYZ CU1 CU2' TEMP -100 WGHT 0.154200 11.336900 FVAR 0.13745 PART 1 CU1 5 0.500000 0.292309 0.853902 10.25000 0.03841 0.02611 = 0.01882 0.00450 0.00000 0.00000 CU2 5 0.297463 0.500000 0.268402 10.25000 0.03452 0.03132 = 0.01785 0.00000 -0.00527 0.00000 O5 4 0.500000 0.350610 0.962555 10.25000 0.10406 0.04606 = 0.02914 0.00535 0.00000 0.00000 AFIX 3 H5A 2 0.525070 0.338100 1.001525 10.25000 -1.50000 H5B 2 0.510700 0.384530 0.945955 10.25000 -1.50000 AFIX 0 O6 4 0.357284 0.500000 0.149813 10.25000 0.05696 0.08705 = 0.02996 0.00000 0.00025 0.00000 AFIX 3 H6A 2 0.343354 0.524000 0.111643 10.25000 -1.50000 H6B 2 0.393384 0.509970 0.164673 10.25000 -1.50000 AFIX 66 C1 1 0.436950 0.275865 0.495246 10.50000 0.02759 0.03922 = 0.02662 0.00363 0.00028 0.00803 AFIX 43 H1A 2 0.453720 0.249009 0.536873 10.50000 -1.20000 AFIX 65 N1 3 0.441629 0.265070 0.404178 10.50000 0.03903 0.04137 = 0.02821 -0.00123 0.00898 0.01461 C3 1 0.417092 0.304364 0.343271 10.50000 0.04241 0.03323 = 0.02182 -0.00801 -0.00672 0.01179 AFIX 43 H3A 2 0.420290 0.296985 0.281030 10.50000 -1.20000 AFIX 65 C4 1 0.387876 0.354453 0.373433 10.50000 0.04873 0.04228 = 0.02658 -0.00162 -0.00185 0.00461 C5 1 0.383197 0.365249 0.464501 10.50000 0.05206 0.04546 = 0.02988 -0.00033 -0.00530 0.01440 AFIX 43 H5D 2 0.363229 0.399482 0.485114 10.50000 -1.20000 AFIX 65 C6 1 0.407733 0.325955 0.525408 10.50000 0.04302 0.03896 = 0.02325 0.00369 0.00484 0.01249 AFIX 0 C2 1 0.364152 0.394848 0.311649 10.50000 0.05475 0.04324 = 0.03518 -0.00245 -0.00471 0.02057 AFIX 66 C7 1 0.398169 0.336950 0.622772 10.50000 0.04968 0.03285 = 0.02584 0.00304 -0.00130 0.01168 C8 1 0.442165 0.315640 0.681400 10.50000 0.04338 0.04637 = 0.02420 -0.00027 -0.00430 0.01375 AFIX 43 H8A 2 0.474478 0.291773 0.659748 10.50000 -1.20000 AFIX 65 N2 3 0.438881 0.329251 0.771709 10.50000 0.04990 0.04690 = 0.02487 -0.00095 0.00147 0.01481 C10 1 0.391602 0.364172 0.803390 10.50000 0.05582 0.04631 = 0.02798 0.00419 0.00328 0.01711 AFIX 43 H10A 2 0.389358 0.373475 0.865112 10.50000 -1.20000 AFIX 65 C11 1 0.347605 0.385483 0.744762 10.50000 0.04515 0.04213 = 0.02157 -0.00037 0.00117 0.01006 C12 1 0.350888 0.371872 0.654454 10.50000 0.04318 0.03954 = 0.02033 0.00026 0.00375 0.01278 AFIX 43 H12A 2 0.320819 0.386436 0.614384 10.50000 -1.20000 AFIX 0 O1 4 0.373303 0.387469 0.226526 10.50000 0.07570 0.06186 = 0.02999 0.00529 -0.00193 0.02596 O2 4 0.339822 0.442089 0.340392 10.50000 0.05688 0.04056 = 0.03198 -0.00347 -0.01424 0.01140 O3 4 0.302132 0.446363 0.855044 10.50000 0.05344 0.05505 = 0.03621 -0.00460 0.00316 0.01585 O4 4 0.254714 0.437151 0.720330 10.50000 0.05176 0.03830 = 0.02636 -0.00183 -0.00008 0.00633 C13 1 0.297767 0.423971 0.775432 10.50000 0.03628 0.03118 = 0.00904 0.00673 -0.00065 0.01164 PART 2 CU2' 5 0.500000 0.292309 0.853902 10.25000 0.03841 0.02611 = 0.01882 0.00450 0.00000 0.00000 CU1' 5 0.297463 0.500000 0.268402 10.25000 0.03452 0.03132 = 0.01785 0.00000 -0.00527 0.00000 O6' 4 0.500000 0.359345 0.967974 10.25000 0.09805 0.05307 = 0.02364 -0.00201 0.00000 0.00000 AFIX 3 H6'A 2 0.526160 0.350005 1.007514 10.25000 -1.50000 H6'B 2 0.509230 0.392395 0.946185 10.25000 -1.50000 AFIX 0 O5' 4 0.364106 0.500000 0.165868 10.25000 0.05142 0.08872 = 0.03103 0.00000 -0.00087 0.00000 AFIX 3 H5'A 2 0.354106 0.523940 0.125088 10.25000 -1.50000 H5'B 2 0.398296 0.510050 0.188248 10.25000 -1.50000 AFIX 66 C1' 1 0.320736 0.445103 0.444697 10.50000 0.05126 0.04463 = 0.02418 -0.00998 -0.00238 0.00923 AFIX 43 H1'A 2 0.298791 0.477930 0.466388 10.50000 -1.20000 AFIX 65 N1' 3 0.334436 0.440629 0.354320 10.50000 0.05319 0.04058 = 0.03248 -0.00136 0.00132 0.00551 C3' 1 0.366545 0.392598 0.322583 10.50000 0.05668 0.05051 = 0.03463 -0.00620 -0.00263 0.01205 AFIX 43 H3'A 2 0.375909 0.389541 0.260815 10.50000 -1.20000 AFIX 65 C4' 1 0.384953 0.349039 0.381224 10.50000 0.04933 0.03993 = 0.02490 -0.00170 -0.00626 0.00386 C5' 1 0.371253 0.353512 0.471601 10.50000 0.04417 0.03712 = 0.02877 -0.00272 -0.00463 0.01410 AFIX 43 H5'D 2 0.383835 0.323742 0.511679 10.50000 -1.20000 AFIX 65 C6' 1 0.339145 0.401543 0.503339 10.50000 0.04790 0.03868 = 0.02041 -0.00241 -0.00643 0.01520 AFIX 0 C2' 1 0.423532 0.301513 0.348220 10.50000 0.04539 0.02972 = 0.02130 -0.00347 -0.00621 0.01476 O1' 4 0.444841 0.304071 0.269919 10.50000 0.04635 0.04897 = 0.03423 -0.00055 0.00082 0.01050 AFIX 66 C7' 1 0.326180 0.407930 0.601410 10.50000 0.05115 0.04412 = 0.01890 0.00029 -0.00138 0.00881 C8' 1 0.274530 0.437828 0.630567 10.50000 0.04335 0.02980 = 0.01918 -0.00263 -0.00600 0.01566 AFIX 43 H8'A 2 0.247246 0.454648 0.588395 10.50000 -1.20000 AFIX 65 N2' 3 0.262801 0.443115 0.721429 10.50000 0.04528 0.03852 = 0.02364 -0.00515 0.00531 0.01201 C10' 1 0.302722 0.418505 0.783133 10.50000 0.04242 0.03781 = 0.02319 -0.00173 0.00764 0.00439 AFIX 43 H10B 2 0.294706 0.422119 0.845233 10.50000 -1.20000 AFIX 65 C11' 1 0.354372 0.388606 0.753977 10.50000 0.05127 0.04627 = 0.02603 -0.00099 0.00022 0.01128 C12' 1 0.366102 0.383319 0.663116 10.50000 0.05449 0.04975 = 0.02523 -0.00174 -0.00064 0.01692 AFIX 43 H12B 2 0.401402 0.362884 0.643188 10.50000 -1.20000 AFIX 0 O4' 4 0.438023 0.332530 0.787973 10.50000 0.05098 0.04443 = 0.03111 0.00748 -0.00066 0.01459 O3' 4 0.383162 0.368551 0.899524 10.50000 0.07716 0.07199 = 0.03253 -0.00103 -0.00014 0.02756 O2' 4 0.433657 0.260076 0.403836 10.50000 0.04832 0.04061 = 0.02526 0.00258 -0.00304 0.01318 C13' 1 0.394900 0.357139 0.821913 10.50000 0.04948 0.04158 = 0.02677 0.00178 -0.00183 0.02093 PART 0 HKLF 4 REM 33_a.res in Fmm2 REM R1 = 0.0637 for 1705 Fo > 4sig(Fo) and 0.0656 for all 1819 data REM 313 parameters refined using 1943 restraints END WGHT 0.1529 9.7217 REM Highest difference peak 0.972, deepest hole -0.714, 1-sigma level 0.120 Q1 1 0.5307 0.3280 1.1351 11.00000 0.05 0.97 Q2 1 0.3293 0.4679 0.2693 11.00000 0.05 0.96 Q3 1 0.5340 0.3240 0.8566 11.00000 0.05 0.92 Q4 1 0.3290 0.5315 -0.0094 11.00000 0.05 0.81 Q5 1 0.5332 0.2596 0.8541 11.00000 0.05 0.81 Q6 1 0.2670 0.4681 0.2680 11.00000 0.05 0.76 Q7 1 0.2330 0.4222 0.5239 11.00000 0.05 0.68 Q8 1 0.4202 0.5000 0.1393 10.50000 0.05 0.64 Q9 1 0.5690 0.3546 1.1032 11.00000 0.05 0.61 Q10 1 0.3001 0.5000 0.2006 10.50000 0.05 0.60 Q11 1 0.2605 0.4423 0.7733 11.00000 0.05 0.53 Q12 1 0.3586 0.5747 0.0238 11.00000 0.05 0.51 Q13 1 0.3224 0.5000 0.8988 10.50000 0.05 0.47 Q14 1 0.4265 0.1994 0.6082 11.00000 0.05 0.47 Q15 1 0.3609 0.5000 0.2948 10.50000 0.05 0.43 Q16 1 0.3210 0.3707 0.9324 11.00000 0.05 0.41 Q17 1 0.5000 0.3433 0.7961 10.50000 0.05 0.41 Q18 1 0.4244 0.2516 0.6002 11.00000 0.05 0.41 Q19 1 0.4691 0.3618 0.7852 11.00000 0.05 0.41 Q20 1 0.4316 0.2687 0.5927 11.00000 0.05 0.39 ; _shelx_res_checksum 12348 _shelx_fab_file ; 0 0 4 22.27 20.96 0 0 6 31.61 10.05 0 0 8 -8.41 -14.94 0 0 10 -1.05 -18.91 0 0 12 -7.87 -23.27 0 0 16 1.53 9.99 0 0 18 -20.56 -0.20 0 0 20 4.61 7.70 2 0 2 -26.10 24.50 2 0 4 -4.34 23.13 2 0 6 3.57 9.79 2 0 8 7.58 12.15 2 0 10 -11.30 -3.38 2 0 12 10.45 3.67 2 0 14 16.52 3.10 2 0 16 1.19 3.75 2 0 18 0.13 7.21 2 0 20 -6.25 6.65 4 0 0 347.97 0.34 4 0 2 32.95 82.73 4 0 4 3.94 -4.56 4 0 6 0.96 8.61 4 0 8 -17.25 14.26 4 0 10 -5.23 0.68 4 0 12 -2.02 -13.77 4 0 14 4.34 -3.69 4 0 16 5.94 9.97 4 0 18 -8.63 1.50 4 0 20 2.41 -3.10 6 0 0 -23.86 -0.30 6 0 2 -23.71 28.86 6 0 4 7.79 -3.07 6 0 6 34.75 4.11 6 0 8 7.13 17.42 6 0 10 -3.27 8.57 6 0 12 -6.98 -5.79 6 0 14 5.98 -6.50 6 0 16 6.09 -1.13 6 0 18 0.55 9.51 6 0 20 -8.18 4.30 8 0 0 44.29 0.17 8 0 2 36.24 -10.98 8 0 4 17.18 2.23 8 0 6 2.59 -4.93 8 0 8 8.43 0.87 8 0 10 0.84 -3.05 8 0 12 11.32 -2.48 8 0 14 -7.81 0.80 8 0 16 -7.40 1.39 8 0 18 -10.82 -3.61 8 0 20 -1.98 -3.76 10 0 0 11.53 0.05 10 0 2 1.23 20.56 10 0 4 -5.51 19.94 10 0 6 5.73 4.42 10 0 8 9.65 -12.61 10 0 10 11.56 -0.91 10 0 12 -3.97 5.59 10 0 14 -5.17 1.64 10 0 16 1.48 -0.66 10 0 18 -0.41 6.44 10 0 20 2.17 -2.06 12 0 0 -11.08 -0.37 12 0 2 -8.39 -3.99 12 0 4 -6.59 7.43 12 0 6 -8.82 4.78 12 0 8 -11.07 9.73 12 0 10 -12.67 -1.66 12 0 12 -6.03 -3.96 12 0 14 -6.27 -7.16 12 0 16 -4.40 -0.77 12 0 18 -4.40 1.26 14 0 0 10.07 -0.10 14 0 2 7.87 9.70 14 0 4 8.67 8.58 14 0 6 -4.66 4.83 14 0 8 -9.67 -3.00 14 0 10 -1.32 -14.26 14 0 12 1.96 -8.23 14 0 14 -0.38 -4.10 14 0 16 6.75 -9.50 14 0 18 11.15 9.60 16 0 0 -2.56 0.22 16 0 2 -6.48 5.68 16 0 4 -1.98 3.83 16 0 6 -6.00 10.58 16 0 8 -13.33 13.07 16 0 10 -12.31 2.56 16 0 12 -8.96 -1.05 16 0 14 -1.34 -6.68 16 0 16 4.74 1.32 16 0 18 -1.32 0.70 18 0 0 -3.70 -0.16 18 0 2 2.79 -1.41 18 0 4 1.69 7.75 18 0 6 6.21 1.19 18 0 8 -6.35 0.71 18 0 10 -1.40 -4.82 18 0 12 -5.57 -3.75 18 0 14 -1.78 -0.07 18 0 16 -0.40 -7.66 20 0 0 0.48 -0.22 20 0 2 -1.56 5.34 20 0 4 -2.90 4.53 20 0 6 -7.68 -6.38 20 0 8 0.46 -10.03 20 0 10 4.84 -5.22 20 0 12 5.98 -1.33 20 0 14 -0.64 0.51 20 0 16 -1.33 -0.37 22 0 0 -3.65 -0.48 22 0 2 -0.50 -3.96 22 0 4 1.93 -5.19 22 0 6 1.36 -4.20 22 0 8 0.15 -3.55 22 0 10 -0.48 1.21 22 0 12 -9.19 -11.13 22 0 14 -1.40 0.62 24 0 0 -5.06 0.17 24 0 2 -13.39 -1.44 24 0 4 -6.34 -1.36 24 0 6 -1.38 0.71 24 0 8 3.82 7.49 24 0 10 5.60 8.01 24 0 12 3.90 0.85 26 0 0 -11.93 0.08 26 0 2 -5.13 -2.85 26 0 4 4.85 -5.94 26 0 6 2.47 -4.29 26 0 8 4.81 -1.29 26 0 10 4.84 9.36 28 0 0 6.59 1.32 28 0 2 7.17 4.14 28 0 4 0.04 -5.78 28 0 6 -0.76 -9.73 28 0 8 2.38 8.26 30 0 0 3.30 0.11 30 0 2 1.91 3.11 30 0 4 -2.69 -2.66 30 0 6 4.60 -5.36 1 1 3 10.07 -18.99 1 1 5 6.12 25.35 1 1 7 -6.43 0.31 1 1 9 -8.80 -2.56 1 1 11 -6.50 10.03 1 1 13 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25 7 -2.48 0.16 3 25 9 -4.68 -3.92 3 25 11 1.20 -1.46 3 25 13 0.85 0.76 5 25 1 -0.25 7.71 5 25 3 -8.30 2.80 5 25 5 -3.59 1.15 5 25 7 0.92 3.92 5 25 9 -2.51 -5.77 5 25 11 4.91 -12.22 5 25 13 -1.76 0.43 7 25 1 8.98 1.00 7 25 3 4.47 -0.44 7 25 5 -1.04 -7.11 7 25 7 7.00 3.55 7 25 9 -10.13 -0.74 7 25 11 -0.19 1.19 7 25 13 -0.71 2.17 9 25 1 -4.42 -0.61 9 25 3 -2.96 0.48 9 25 5 -1.22 1.66 9 25 7 4.29 7.05 9 25 9 7.81 4.67 9 25 11 -0.12 -5.22 11 25 1 3.70 1.66 11 25 3 0.45 -2.68 11 25 5 -1.96 -7.86 11 25 7 -0.25 0.95 11 25 9 -15.86 -2.57 11 25 11 -3.80 -7.07 13 25 1 7.29 4.56 13 25 3 -2.76 -1.34 13 25 5 0.45 -0.61 13 25 7 8.05 5.27 13 25 9 3.78 -0.23 15 25 1 -5.76 0.30 15 25 3 3.48 -5.26 15 25 5 3.15 0.57 15 25 7 -4.34 -0.72 15 25 9 -3.74 0.04 17 25 1 10.90 1.45 17 25 3 -3.16 0.24 17 25 5 3.95 1.22 17 25 7 9.99 -0.92 19 25 1 -8.38 0.62 19 25 3 -3.86 1.58 19 25 5 5.11 1.77 0 26 0 -0.93 -0.79 0 26 2 4.02 3.79 0 26 4 -1.52 2.85 0 26 6 -2.94 3.98 0 26 8 3.04 -2.03 0 26 10 -4.02 1.78 0 26 12 -1.98 1.83 2 26 0 1.26 -0.16 2 26 2 6.64 -10.77 2 26 4 -0.49 1.18 2 26 6 11.12 -9.72 2 26 8 0.15 -2.80 2 26 10 1.92 -2.13 2 26 12 3.19 0.97 4 26 0 0.86 -0.46 4 26 2 6.58 5.45 4 26 4 -0.35 8.16 4 26 6 -1.96 6.42 4 26 8 3.75 1.76 4 26 10 -2.21 2.23 4 26 12 -0.47 1.17 6 26 0 2.00 -4.59 6 26 2 6.15 -1.81 6 26 4 -4.70 -9.29 6 26 6 4.40 -2.49 6 26 8 3.30 -0.77 6 26 10 3.49 -1.47 6 26 12 2.74 -0.58 8 26 0 -1.97 1.18 8 26 2 -1.17 1.07 8 26 4 2.17 1.48 8 26 6 2.16 6.16 8 26 8 -2.07 8.22 8 26 10 1.33 4.32 8 26 12 1.21 -0.66 10 26 0 -0.98 -6.78 10 26 2 -2.32 -4.37 10 26 4 -3.92 -0.73 10 26 6 -1.25 2.04 10 26 8 -0.08 3.14 10 26 10 -1.95 -0.90 12 26 0 2.02 1.11 12 26 2 2.83 -1.27 12 26 4 3.99 -6.02 12 26 6 3.58 -9.45 12 26 8 0.65 3.74 12 26 10 1.62 1.68 14 26 0 7.47 -1.05 14 26 2 -2.84 3.11 14 26 4 -5.11 0.78 14 26 6 -1.18 0.67 14 26 8 2.40 2.98 16 26 0 -0.07 4.34 16 26 2 1.33 -4.02 16 26 4 1.03 -2.65 16 26 6 5.49 -8.03 18 26 0 5.10 -0.09 18 26 2 -7.70 0.74 18 26 4 -1.62 -2.01 1 27 1 3.06 3.87 1 27 3 -5.33 6.63 1 27 5 2.67 -0.15 1 27 7 -0.90 2.81 1 27 9 -4.13 0.71 1 27 11 2.67 -4.14 3 27 1 -0.73 6.04 3 27 3 -7.03 5.24 3 27 5 -0.08 -1.80 3 27 7 2.70 3.37 3 27 9 -5.93 -2.90 3 27 11 3.69 -11.86 5 27 1 4.72 -0.25 5 27 3 6.60 3.87 5 27 5 -2.76 -2.07 5 27 7 6.15 4.10 5 27 9 -5.67 0.76 5 27 11 -1.46 1.40 7 27 1 -5.19 1.12 7 27 3 -2.00 1.09 7 27 5 -0.87 -2.40 7 27 7 3.38 5.08 7 27 9 2.05 0.30 7 27 11 -0.37 -8.64 9 27 1 0.76 -1.15 9 27 3 1.68 0.21 9 27 5 -5.89 -5.54 9 27 7 5.15 4.88 9 27 9 -14.45 -0.80 11 27 1 -2.61 -1.99 11 27 3 0.75 0.95 11 27 5 -0.21 -0.08 11 27 7 3.81 2.91 11 27 9 7.36 2.75 13 27 1 -2.84 -2.43 13 27 3 7.09 -4.81 13 27 5 -1.27 -0.48 13 27 7 -4.43 -1.10 15 27 1 5.74 1.52 15 27 3 0.53 -1.08 15 27 5 2.41 3.43 17 27 1 -8.99 -3.93 17 27 3 2.29 -2.07 0 28 0 -1.91 2.36 0 28 2 5.25 -10.99 0 28 4 -1.06 4.76 0 28 6 12.53 -9.68 0 28 8 1.11 -7.19 0 28 10 1.70 -0.71 2 28 0 -0.68 -0.11 2 28 2 2.38 2.17 2 28 4 -2.69 5.14 2 28 6 -5.92 3.54 2 28 8 4.29 -4.35 2 28 10 -2.32 0.59 4 28 0 -3.47 -1.42 4 28 2 6.76 -2.91 4 28 4 -2.64 -6.81 4 28 6 12.13 -3.74 4 28 8 3.21 -3.94 4 28 10 2.74 -0.41 6 28 0 -1.82 2.67 6 28 2 5.75 -0.91 6 28 4 5.17 6.14 6 28 6 -0.53 12.08 6 28 8 3.29 4.55 6 28 10 0.74 2.75 8 28 0 -1.94 -4.47 8 28 2 3.14 -0.97 8 28 4 -6.88 -2.07 8 28 6 -2.34 1.08 8 28 8 -0.80 -4.01 10 28 0 -0.75 2.17 10 28 2 2.12 -1.67 10 28 4 4.29 -0.46 10 28 6 0.73 0.25 10 28 8 -1.85 3.49 12 28 0 -3.12 -2.53 12 28 2 -1.22 -7.69 12 28 4 -1.29 2.66 12 28 6 -1.73 0.78 14 28 0 -2.59 1.89 14 28 2 6.05 -9.77 14 28 4 9.33 -4.57 14 28 6 2.92 -7.44 16 28 0 3.54 0.20 16 28 2 -5.21 -2.16 1 29 1 -0.08 0.36 1 29 3 -1.21 2.64 1 29 5 3.29 2.54 1 29 7 -2.63 2.06 1 29 9 -1.62 1.87 3 29 1 -4.05 -1.43 3 29 3 0.98 1.67 3 29 5 -2.14 -1.34 3 29 7 -1.11 2.65 3 29 9 0.62 2.13 5 29 1 -4.05 0.79 5 29 3 6.14 -2.55 5 29 5 6.78 -0.15 5 29 7 3.59 5.24 5 29 9 -0.76 -0.67 7 29 1 -3.45 -3.96 7 29 3 6.19 0.41 7 29 5 -8.85 0.34 7 29 7 3.34 4.29 7 29 9 -6.22 -1.15 9 29 1 -6.71 -1.65 9 29 3 2.18 0.56 9 29 5 -0.24 -1.16 9 29 7 1.21 -0.30 11 29 1 -2.99 -2.99 11 29 3 3.19 -3.81 11 29 5 -1.84 -0.40 13 29 1 -1.12 0.18 13 29 3 3.79 -1.76 0 30 0 4.75 -1.36 0 30 2 2.70 -5.72 0 30 4 2.46 4.21 0 30 6 -6.47 4.20 0 30 8 1.94 -7.45 2 30 0 -15.14 1.11 2 30 2 -3.65 -5.99 2 30 4 -2.91 2.53 2 30 6 7.72 -2.83 2 30 8 0.95 -8.10 4 30 0 0.08 3.14 4 30 2 4.05 -4.87 4 30 4 5.82 3.58 4 30 6 -3.96 8.18 4 30 8 7.24 -1.93 6 30 0 -4.04 -1.52 6 30 2 4.67 4.41 6 30 4 -3.86 -2.33 6 30 6 3.59 2.87 8 30 0 -1.90 4.45 8 30 2 1.12 -2.05 8 30 4 2.10 2.91 8 30 6 -2.74 8.21 10 30 0 -0.16 -1.90 10 30 2 2.24 -4.64 10 30 4 -0.22 2.43 12 30 0 -2.24 1.55 12 30 2 2.52 -3.64 1 31 1 -2.33 -0.83 1 31 3 0.10 -1.35 1 31 5 1.08 -0.18 1 31 7 -3.25 1.39 3 31 1 -2.33 -0.11 3 31 3 6.29 -3.25 3 31 5 5.75 3.50 3 31 7 0.41 1.62 5 31 1 -2.06 0.36 5 31 3 6.30 0.98 5 31 5 -7.77 -0.64 7 31 1 -6.22 1.77 7 31 3 1.79 -2.51 7 31 5 2.65 -1.37 9 31 1 -3.42 -3.23 9 31 3 2.72 -4.46 0 32 0 -17.06 1.29 0 32 2 -10.86 -2.02 0 32 4 -7.93 3.96 2 32 0 7.47 0.93 2 32 2 2.66 -5.01 2 32 4 4.59 2.30 4 32 0 -7.88 -0.35 4 32 2 -0.78 6.62 4 32 4 -4.81 1.65 6 32 0 0.51 5.42 6 32 2 -0.05 -1.01 2 0 0 -39.77 0.36 0 2 0 -33.04 0.01 1 1 1 1.56 -18.80 0 0 2 132.58 218.86 0 0 14 9.53 1.32 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 150216) # 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 -0.030 317 99 ' ' 2 0.000 0.500 0.013 317 99 ' ' 3 0.250 0.250 -0.037 345 108 ' ' 4 0.250 0.750 -0.037 345 108 ' ' 5 0.500 0.500 -0.034 317 99 ' ' 6 0.500 0.000 0.009 317 99 ' ' 7 0.750 0.250 -0.037 345 108 ' ' 8 0.750 0.750 -0.037 345 108 ' ' # 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 2 0 0 1.866 0 2 0 1.775 1 1 1 1.873 0 0 2 2.720 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL hc01.res in Fmm2 CELL 21.8240 22.9500 14.9770 90.00 90.00 90.00 SPGR Fmm2 # Solvent Accessible Volume = 2641 # Electrons Found in S.A.V. = 825 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.500 0.496 0.047 ! 5.37 eA-3 C102 1.000 0.442 0.063 ! 2.86 eA-3 Q103 0.460 0.505 0.203 ! 2.84 eA-3 Q104 0.553 0.497 0.063 ! 2.83 eA-3 C105 0.250 0.251 0.141 ! 2.75 eA-3 C106 0.778 0.227 0.054 ! 2.60 eA-3 C107 0.250 0.253 0.078 ! 2.56 eA-3 C108 0.437 0.018 0.066 ! 2.54 eA-3 Q109 0.976 0.149 0.140 ! 2.41 eA-3 Q110 0.109 0.501 0.485 ! 2.30 eA-3 C111 0.037 0.486 0.137 ! 2.13 eA-3 C112 1.000 0.466 0.129 ! 1.97 eA-3 C113 0.734 0.252 0.205 ! 1.95 eA-3 C114 0.735 0.736 0.201 ! 1.94 eA-3 C115 0.024 0.028 0.487 ! 1.90 eA-3 C116 0.729 0.220 0.457 ! 1.90 eA-3 C117 0.250 0.249 0.468 ! 1.88 eA-3 Q118 1.000 0.125 0.137 ! 1.85 eA-3 C119 0.795 0.231 0.200 ! 1.75 eA-3 Q120 0.788 0.296 0.001 ! 1.65 eA-3 Q121 0.288 0.796 1.001 ! 1.65 eA-3 C122 0.500 0.472 0.220 ! 1.64 eA-3 Q123 0.359 0.503 0.969 ! 1.61 eA-3 Q124 0.859 0.503 0.469 ! 1.61 eA-3 Q125 0.476 0.081-0.002 ! 1.58 eA-3 Q126 0.647 0.477 0.984 ! 1.49 eA-3 C127 0.050 0.497 0.313 ! 1.46 eA-3 C128 0.071 0.498 0.157 ! 1.45 eA-3 C129 0.747 0.294 0.044 ! 1.43 eA-3 Q130 0.224 0.319 0.980 ! 1.37 eA-3 Q131 0.821 0.283 0.148 ! 1.35 eA-3 C132 0.500 0.504 0.282 ! 1.34 eA-3 Q133 0.407 0.022 0.094 ! 1.31 eA-3 C134 0.500 0.443 0.110 ! 1.30 eA-3 Q135 0.141 0.141 0.063 ! 1.23 eA-3 C136 1.000 0.498 0.000 ! 1.21 eA-3 C137 0.250 0.251 0.312 ! 1.21 eA-3 C138 0.445 0.023 0.200 ! 1.21 eA-3 C139 0.724 0.180 0.452 ! 1.21 eA-3 C140 0.970 0.489 0.423 ! 1.21 eA-3 Q141 0.030 0.318 0.364 ! 1.21 eA-3 Q142 0.962 0.119 0.100 ! 1.20 eA-3 Q143 0.828 0.024 0.273 ! 1.18 eA-3 C144 1.000 0.500 0.361 ! 1.17 eA-3 C145 0.082 0.504 0.218 ! 1.16 eA-3 Q146 0.687 0.158 0.449 ! 1.15 eA-3 Q147 0.923 0.446 0.206 ! 1.14 eA-3 C148 1.000 0.500 0.469 ! 1.14 eA-3 C149 0.031 0.444 0.178 ! 1.11 eA-3 Q150 0.968 0.264 0.354 ! 1.10 eA-3 Q151 0.373 0.450 0.010 ! 1.09 eA-3 Q152 0.500 0.109-0.002 ! 1.08 eA-3 C153 0.250 0.254 0.391 ! 1.06 eA-3 C154 0.663 0.269 0.168 ! 1.05 eA-3 C155 0.063 0.502 0.002 ! 1.05 eA-3 Q156 0.163 0.266 0.219 ! 1.04 eA-3 Q157 1.000 0.140 0.231 ! 1.04 eA-3 Q158 0.732 0.468 0.269 ! 1.04 eA-3 C159 0.280 0.227 0.239 ! 1.04 eA-3 Q160 1.000 0.100 0.292 ! 1.03 eA-3 C161 0.462 0.486 0.294 ! 1.02 eA-3 Q162 0.805 0.358 0.482 ! 1.02 eA-3 C163 0.826 0.169 0.073 ! 1.02 eA-3 C164 1.000 0.053 0.465 ! 1.00 eA-3 C165 0.324 0.295 0.029 ! 1.00 eA-3 C166 0.824 0.295 0.529 ! 1.00 eA-3 Q167 0.732 0.171 0.311 ! 1.00 eA-3 Q168 0.582 0.496 0.390 ! 0.98 eA-3 C169 0.093 0.501 0.359 ! 0.97 eA-3 C170 0.963 0.492 0.014 ! 0.96 eA-3 C171 0.065 0.498 0.485 ! 0.96 eA-3 C172 0.780 0.297 0.392 ! 0.95 eA-3 Q173 0.470 0.108 0.032 ! 0.94 eA-3 C174 1.000 0.016 0.118 ! 0.94 eA-3 Q175 0.569 0.500 0.282 ! 0.94 eA-3 C176 0.749 0.298 0.253 ! 0.93 eA-3 C177 0.780 0.302 0.061 ! 0.92 eA-3 C178 0.728 0.259 0.419 ! 0.92 eA-3 C179 0.539 0.499 0.358 ! 0.91 eA-3 Q180 0.977 0.081 0.082 ! 0.91 eA-3 Q181 0.108 0.144 0.092 ! 0.90 eA-3 C182 0.023 0.054 0.264 ! 0.90 eA-3 Q183 0.217 0.285 0.181 ! 0.90 eA-3 C184 0.500 0.461 0.312 ! 0.90 eA-3 C185 0.754 0.206 0.405 ! 0.90 eA-3 Q186 0.412 0.315 0.109 ! 0.90 eA-3 C187 0.561 0.030 0.261 ! 0.89 eA-3 Q188 0.709 0.144 0.444 ! 0.88 eA-3 Q189 0.107 0.209 0.109 ! 0.88 eA-3 C190 0.054 0.496 0.361 ! 0.87 eA-3 C191 0.441 0.026 0.369 ! 0.86 eA-3 Q192 1.000 0.471 0.480 ! 0.86 eA-3 Q193 0.867 0.498 0.422 ! 0.84 eA-3 Q194 0.783 0.303 0.222 ! 0.84 eA-3 C195 0.437 0.020 0.435 ! 0.84 eA-3 C196 0.500 0.055 0.305 ! 0.83 eA-3 C197 0.039 0.498 0.248 ! 0.82 eA-3 Q198 0.319 0.210 0.044 ! 0.82 eA-3 Q199 0.088 0.158 0.093 ! 0.81 eA-3 ) ; _shelx_fab_checksum 24446 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x, -y, z' '-x, y, z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.500000 0.29231(5) 0.85390(8) 0.0278(4) Uani 0.5 2 d S T P A 1 Cu2 Cu 0.29746(6) 0.500000 0.26840(8) 0.0279(4) Uani 0.5 2 d S T P A 1 O5 O 0.500000 0.351(2) 0.963(6) 0.060(7) Uani 0.5 2 d S TU P A 1 H5A H 0.525070 0.338100 1.001525 0.090 Uiso 0.25 1 d R U P A 1 H5B H 0.510700 0.384530 0.945955 0.090 Uiso 0.25 1 d R U P A 1 O6 O 0.357(3) 0.500000 0.150(3) 0.058(6) Uani 0.5 2 d S TU P A 1 H6A H 0.343354 0.524000 0.111643 0.087 Uiso 0.25 1 d R U P A 1 H6B H 0.393384 0.509970 0.164673 0.087 Uiso 0.25 1 d R U P A 1 C1 C 0.4369(5) 0.2759(5) 0.4952(8) 0.031(3) Uani 0.5 1 d G U P A 1 H1A H 0.453720 0.249009 0.536873 0.037 Uiso 0.5 1 calc R U P A 1 N1 N 0.4416(9) 0.2651(7) 0.4042(9) 0.036(4) Uani 0.5 1 d G U P A 1 C3 C 0.4171(12) 0.3044(10) 0.3433(7) 0.032(4) Uani 0.5 1 d G U P A 1 H3A H 0.420290 0.296985 0.281030 0.039 Uiso 0.5 1 calc R U P A 1 C4 C 0.3879(10) 0.3545(8) 0.3734(8) 0.039(4) Uani 0.5 1 d G U P A 1 C5 C 0.3832(7) 0.3652(5) 0.4645(9) 0.042(3) Uani 0.5 1 d G U P A 1 H5D H 0.363229 0.399482 0.485114 0.051 Uiso 0.5 1 calc R U P A 1 C6 C 0.4077(6) 0.3260(5) 0.5254(7) 0.035(3) Uani 0.5 1 d G U P A 1 C2 C 0.3642(15) 0.3948(11) 0.3116(10) 0.044(3) Uani 0.5 1 d D U P A 1 C7 C 0.3982(6) 0.3370(5) 0.6228(6) 0.036(3) Uani 0.5 1 d G U P A 1 C8 C 0.4422(5) 0.3156(6) 0.6814(8) 0.038(3) Uani 0.5 1 d G U P A 1 H8A H 0.474478 0.291773 0.659748 0.046 Uiso 0.5 1 calc R U P A 1 N2 N 0.4389(8) 0.3293(8) 0.7717(8) 0.041(4) Uani 0.5 1 d G U P A 1 C10 C 0.3916(9) 0.3642(9) 0.8034(7) 0.043(4) Uani 0.5 1 d G U P A 1 H10A H 0.389358 0.373475 0.865112 0.052 Uiso 0.5 1 calc R U P A 1 C11 C 0.3476(7) 0.3855(8) 0.7448(9) 0.036(3) Uani 0.5 1 d G U P A 1 C12 C 0.3509(6) 0.3719(6) 0.6545(8) 0.034(3) Uani 0.5 1 d G U P A 1 H12A H 0.320819 0.386436 0.614384 0.041 Uiso 0.5 1 calc R U P A 1 O1 O 0.3733(7) 0.3875(7) 0.2265(9) 0.056(3) Uani 0.5 1 d D U P A 1 O2 O 0.3398(10) 0.4421(8) 0.3404(11) 0.043(3) Uani 0.5 1 d D U P A 1 O3 O 0.3021(6) 0.4464(6) 0.8550(8) 0.048(3) Uani 0.5 1 d D U P A 1 O4 O 0.2547(8) 0.4372(9) 0.7203(11) 0.039(3) Uani 0.5 1 d D U P A 1 C13 C 0.2978(10) 0.4240(10) 0.7754(9) 0.026(3) Uani 0.5 1 d D U P A 1 Cu2' Cu 0.500000 0.29231(5) 0.85390(8) 0.0278(4) Uani 0.5 2 d S T P B 2 Cu1' Cu 0.29746(6) 0.500000 0.26840(8) 0.0279(4) Uani 0.5 2 d S T P B 2 O6' O 0.500000 0.359(3) 0.968(5) 0.058(6) Uani 0.5 2 d S TU P B 2 H6'A H 0.526160 0.350005 1.007514 0.087 Uiso 0.25 1 d R U P B 2 H6'B H 0.509230 0.392395 0.946185 0.087 Uiso 0.25 1 d R U P B 2 O5' O 0.364(3) 0.500000 0.166(3) 0.057(6) Uani 0.5 2 d S TU P B 2 H5'A H 0.354106 0.523940 0.125088 0.086 Uiso 0.25 1 d R U P B 2 H5'B H 0.398296 0.510050 0.188248 0.086 Uiso 0.25 1 d R U P B 2 C1' C 0.3207(7) 0.4451(5) 0.4447(8) 0.040(3) Uani 0.5 1 d G U P B 2 H1'A H 0.298791 0.477930 0.466388 0.048 Uiso 0.5 1 calc R U P B 2 N1' N 0.3344(11) 0.4406(8) 0.3543(8) 0.042(4) Uani 0.5 1 d G U P B 2 C3' C 0.3665(13) 0.3926(10) 0.3226(7) 0.047(4) Uani 0.5 1 d G U P B 2 H3'A H 0.375909 0.389541 0.260815 0.057 Uiso 0.5 1 calc R U P B 2 C4' C 0.3850(11) 0.3490(8) 0.3812(9) 0.038(3) Uani 0.5 1 d G U P B 2 C5' C 0.3713(7) 0.3535(6) 0.4716(8) 0.037(3) Uani 0.5 1 d G U P B 2 H5'D H 0.383835 0.323742 0.511679 0.044 Uiso 0.5 1 calc R U P B 2 C6' C 0.3391(6) 0.4015(5) 0.5033(6) 0.036(3) Uani 0.5 1 d G U P B 2 C2' C 0.4235(14) 0.3015(12) 0.3482(15) 0.032(3) Uani 0.5 1 d . U P B 2 O1' O 0.4448(6) 0.3041(6) 0.2699(10) 0.043(2) Uani 0.5 1 d . U P B 2 C7' C 0.3262(5) 0.4079(5) 0.6014(7) 0.038(3) Uani 0.5 1 d G U P B 2 C8' C 0.2745(5) 0.4378(5) 0.6306(8) 0.031(3) Uani 0.5 1 d G U P B 2 H8'A H 0.247246 0.454648 0.588395 0.037 Uiso 0.5 1 calc R U P B 2 N2' N 0.2628(7) 0.4431(8) 0.7214(9) 0.036(4) Uani 0.5 1 d G U P B 2 C10' C 0.3027(9) 0.4185(10) 0.7831(7) 0.034(4) Uani 0.5 1 d G U P B 2 H10B H 0.294706 0.422119 0.845233 0.041 Uiso 0.5 1 calc R U P B 2 C11' C 0.3544(8) 0.3886(8) 0.7540(8) 0.041(4) Uani 0.5 1 d G U P B 2 C12' C 0.3661(5) 0.3833(6) 0.6631(9) 0.043(3) Uani 0.5 1 d G U P B 2 H12B H 0.401402 0.362884 0.643188 0.052 Uiso 0.5 1 calc R U P B 2 O4' O 0.4380(9) 0.3325(9) 0.7880(12) 0.042(3) Uani 0.5 1 d . U P B 2 O3' O 0.3832(8) 0.3686(7) 0.8995(10) 0.061(3) Uani 0.5 1 d . U P B 2 O2' O 0.4337(9) 0.2601(8) 0.4038(12) 0.038(3) Uani 0.5 1 d . U P B 2 C13' C 0.3949(12) 0.3571(11) 0.8219(15) 0.039(3) Uani 0.5 1 d . U P B 2 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 Cu1 0.0384(7) 0.0261(6) 0.0188(7) 0.0045(5) 0.000 0.000 Cu2 0.0345(7) 0.0313(7) 0.0179(7) 0.000 -0.0053(5) 0.000 O5 0.104(11) 0.046(13) 0.029(11) 0.005(11) 0.000 0.000 O6 0.057(12) 0.087(11) 0.030(12) 0.000 0.000(10) 0.000 C1 0.028(5) 0.039(6) 0.027(6) 0.004(5) 0.000(5) 0.008(5) N1 0.039(7) 0.041(7) 0.028(7) -0.001(7) 0.009(6) 0.015(7) C3 0.042(7) 0.033(7) 0.022(7) -0.008(6) -0.007(6) 0.012(6) C4 0.049(6) 0.042(6) 0.027(6) -0.002(6) -0.002(6) 0.005(6) C5 0.052(6) 0.045(6) 0.030(6) 0.000(5) -0.005(5) 0.014(6) C6 0.043(5) 0.039(5) 0.023(5) 0.004(5) 0.005(5) 0.012(5) C2 0.055(7) 0.043(6) 0.035(6) -0.002(6) -0.005(6) 0.021(6) C7 0.050(6) 0.033(5) 0.026(5) 0.003(5) -0.001(5) 0.012(5) C8 0.043(6) 0.046(6) 0.024(6) 0.000(6) -0.004(6) 0.014(6) N2 0.050(7) 0.047(7) 0.025(7) -0.001(6) 0.001(6) 0.015(6) C10 0.056(7) 0.046(7) 0.028(7) 0.004(6) 0.003(6) 0.017(6) C11 0.045(6) 0.042(6) 0.022(6) 0.000(6) 0.001(5) 0.010(6) C12 0.043(6) 0.040(6) 0.020(5) 0.000(5) 0.004(5) 0.013(5) O1 0.076(6) 0.062(6) 0.030(5) 0.005(5) -0.002(5) 0.026(6) O2 0.057(6) 0.041(6) 0.032(6) -0.003(5) -0.014(6) 0.011(6) O3 0.053(6) 0.055(6) 0.036(6) -0.005(5) 0.003(5) 0.016(5) O4 0.052(6) 0.038(6) 0.026(6) -0.002(5) 0.000(6) 0.006(6) C13 0.036(6) 0.031(6) 0.009(6) 0.007(6) -0.001(5) 0.012(6) Cu2' 0.0384(7) 0.0261(6) 0.0188(7) 0.0045(5) 0.000 0.000 Cu1' 0.0345(7) 0.0313(7) 0.0179(7) 0.000 -0.0053(5) 0.000 O6' 0.098(11) 0.053(13) 0.024(10) -0.002(11) 0.000 0.000 O5' 0.051(11) 0.089(11) 0.031(13) 0.000 -0.001(10) 0.000 C1' 0.051(6) 0.045(6) 0.024(6) -0.010(6) -0.002(6) 0.009(6) N1' 0.053(7) 0.041(7) 0.032(7) -0.001(6) 0.001(7) 0.006(6) C3' 0.057(7) 0.051(7) 0.035(7) -0.006(6) -0.003(7) 0.012(6) C4' 0.049(6) 0.040(6) 0.025(6) -0.002(6) -0.006(6) 0.004(6) C5' 0.044(6) 0.037(6) 0.029(6) -0.003(5) -0.005(5) 0.014(5) C6' 0.048(5) 0.039(5) 0.020(5) -0.002(5) -0.006(5) 0.015(5) C2' 0.045(7) 0.030(6) 0.021(6) -0.003(6) -0.006(6) 0.015(6) O1' 0.046(5) 0.049(5) 0.034(5) -0.001(5) 0.001(5) 0.010(5) C7' 0.051(6) 0.044(5) 0.019(5) 0.000(5) -0.001(5) 0.009(5) C8' 0.043(6) 0.030(5) 0.019(6) -0.003(5) -0.006(5) 0.016(5) N2' 0.045(7) 0.039(7) 0.024(7) -0.005(6) 0.005(6) 0.012(7) C10' 0.042(7) 0.038(7) 0.023(7) -0.002(6) 0.008(6) 0.004(6) C11' 0.051(7) 0.046(6) 0.026(6) -0.001(6) 0.000(6) 0.011(6) C12' 0.054(6) 0.050(6) 0.025(6) -0.002(5) -0.001(5) 0.017(6) O4' 0.051(6) 0.044(6) 0.031(6) 0.007(5) -0.001(5) 0.015(6) O3' 0.077(7) 0.072(6) 0.033(6) -0.001(6) 0.000(5) 0.028(6) O2' 0.048(6) 0.041(6) 0.025(6) 0.003(6) -0.003(5) 0.013(6) C13' 0.049(6) 0.042(6) 0.027(6) 0.002(6) -0.002(6) 0.021(6) 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' Cu Cu 0.3201 1.2651 '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 N1 Cu1 N1 80(5) 7 6_655 ? N1 Cu1 N2 160.6(15) 7 4_655 ? N1 Cu1 N2 95(2) 6_655 4_655 ? N1 Cu1 N2 95(2) 7 . ? N1 Cu1 N2 160.6(18) 6_655 . ? N2 Cu1 N2 83.5(16) 4_655 . ? N1 Cu1 O5 97.4(18) 7 . ? N1 Cu1 O5 97(2) 6_655 . ? N2 Cu1 O5 101.9(17) 4_655 . ? N2 Cu1 O5 101.9(15) . . ? O2 Cu2 O2 86.2(13) . 3_565 ? O2 Cu2 O4 88.7(9) . 12_554 ? O2 Cu2 O4 167.4(7) 3_565 12_554 ? O2 Cu2 O4 167.4(7) . 10_564 ? O2 Cu2 O4 88.7(9) 3_565 10_564 ? O4 Cu2 O4 93.9(13) 12_554 10_564 ? O2 Cu2 O6 99.5(11) . . ? O2 Cu2 O6 99.5(11) 3_565 . ? O4 Cu2 O6 92.7(10) 12_554 . ? O4 Cu2 O6 92.7(10) 10_564 . ? Cu1 O5 H5A 108.4 . . ? Cu1 O5 H5B 110.8 . . ? H5A O5 H5B 109.5 . . ? Cu1 O5 H5A 108.4(15) . 4_655 ? H5A O5 H5A 80.1 . 4_655 ? H5B O5 H5A 133.4 . 4_655 ? Cu1 O5 H5B 110.8(19) . 4_655 ? H5A O5 H5B 133.4 . 4_655 ? H5B O5 H5B 31.9 . 4_655 ? H5A O5 H5B 109.5 4_655 4_655 ? Cu1 O5 H6'A 125(6) . 4_655 ? H5A O5 H6'A 83.5 . 4_655 ? H5B O5 H6'A 114.5 . 4_655 ? H5A O5 H6'A 19.0 4_655 4_655 ? H5B O5 H6'A 93.4 4_655 4_655 ? Cu1 O5 H6'B 115(10) . 4_655 ? H5A O5 H6'B 128.0 . 4_655 ? H5B O5 H6'B 27.7 . 4_655 ? H5A O5 H6'B 111.0 4_655 4_655 ? H5B O5 H6'B 5.5 4_655 4_655 ? Cu2 O6 H6A 109.3 . . ? Cu2 O6 H6B 109.8 . . ? H6A O6 H6B 109.5 . . ? Cu2 O6 H6A 109.3(9) . 3_565 ? H6A O6 H6A 80.8 . 3_565 ? H6B O6 H6A 133.0 . 3_565 ? Cu2 O6 H6B 109.8(12) . 3_565 ? H6A O6 H6B 133.0 . 3_565 ? H6B O6 H6B 31.2 . 3_565 ? H6A O6 H6B 109.5 3_565 3_565 ? Cu2 O6 H5'A 113(10) . 3_565 ? H6A O6 H5'A 97.1 . 3_565 ? H6B O6 H5'A 117.7 . 3_565 ? H6A O6 H5'A 19.0 3_565 3_565 ? H6B O6 H5'A 91.1 3_565 3_565 ? Cu2 O6 H5'B 93(5) . 3_565 ? H6A O6 H5'B 141.9 . 3_565 ? H6B O6 H5'B 32.5 . 3_565 ? H6A O6 H5'B 120.8 3_565 3_565 ? H6B O6 H5'B 16.8 3_565 3_565 ? N1 C1 C6 120.0 . . ? N1 C1 H1A 120.0 . . ? C6 C1 H1A 120.0 . . ? C1 N1 C3 120.0 . . ? C1 N1 Cu1 122.6(8) . 6_654 ? C3 N1 Cu1 115.4(8) . 6_654 ? C4 C3 N1 120.0 . . ? C4 C3 H3A 120.0 . . ? N1 C3 H3A 120.0 . . ? C3 C4 C5 120.0 . . ? C3 C4 C2 120.0(11) . . ? C5 C4 C2 120.0(11) . . ? C4 C5 C6 120.0 . . ? C4 C5 H5D 120.0 . . ? C6 C5 H5D 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 C7 118.5(8) . . ? C1 C6 C7 121.4(8) . . ? O2 C2 O1 120.2(19) . . ? O2 C2 C4 119.2(14) . . ? O1 C2 C4 120.1(15) . . ? C8 C7 C12 120.0 . . ? C8 C7 C6 117.4(8) . . ? C12 C7 C6 122.3(8) . . ? N2 C8 C7 120.0 . . ? N2 C8 H8A 120.0 . . ? C7 C8 H8A 120.0 . . ? C8 N2 C10 120.0 . . ? C8 N2 Cu1 117.9(7) . . ? C10 N2 Cu1 121.9(7) . . ? N2 C10 C11 120.0 . . ? N2 C10 H10A 120.0 . . ? C11 C10 H10A 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 C13 118.4(10) . . ? C10 C11 C13 121.6(10) . . ? C11 C12 C7 120.0 . . ? C11 C12 H12A 120.0 . . ? C7 C12 H12A 120.0 . . ? C2 O2 Cu2 126.1(14) . . ? C13 O4 Cu2 111.0(13) . 10_565 ? O4 C13 O3 123.2(16) . . ? O4 C13 C11 118.7(12) . . ? O3 C13 C11 117.9(14) . . ? O4' Cu2' O2' 88.4(9) . 7 ? O4' Cu2' O2' 169.4(8) 4_655 7 ? O4' Cu2' O6' 93.5(15) . . ? O4' Cu2' O6' 93.5(15) 4_655 . ? O2' Cu2' O6' 97.1(15) 7 . ? O2' Cu2' O6' 97.1(15) 6_655 . ? N2' Cu1' N1' 93(2) 12_554 . ? N2' Cu1' N1' 157.8(17) 10_564 . ? N1' Cu1' N1' 83.8(17) 3_565 . ? N2' Cu1' O5' 101.5(13) 12_554 . ? N2' Cu1' O5' 101.5(18) 10_564 . ? N1' Cu1' O5' 100.7(13) 3_565 . ? N1' Cu1' O5' 100.7(10) . . ? Cu2' O6' H6'A 110.4 . . ? Cu2' O6' H6'B 108.2 . . ? H6'A O6' H6'B 109.5 . . ? H5A O6' H5B 120.7 4_655 4_655 ? H5A O6' H6'A 18.9 4_655 4_655 ? H5B O6' H6'A 108.1 4_655 4_655 ? H5A O6' H6'B 124.1 4_655 4_655 ? H5B O6' H6'B 8.3 4_655 4_655 ? Cu1' O5' H5'A 110.2 . . ? Cu1' O5' H5'B 108.5 . . ? H5'A O5' H5'B 109.5 . . ? H6A O5' H6B 101.7 3_565 3_565 ? H6A O5' H5'A 12.3 3_565 3_565 ? H6B O5' H5'A 90.3 3_565 3_565 ? H6A O5' H5'B 121.7 3_565 3_565 ? H6B O5' H5'B 24.9 3_565 3_565 ? N1' C1' C6' 120.0 . . ? N1' C1' H1'A 120.0 . . ? C6' C1' H1'A 120.0 . . ? C3' N1' C1' 120.0 . . ? C3' N1' Cu1' 120.9(8) . . ? C1' N1' Cu1' 118.7(8) . . ? N1' C3' C4' 120.0 . . ? N1' C3' H3'A 120.0 . . ? C4' C3' H3'A 120.0 . . ? C5' C4' C3' 120.0 . . ? C5' C4' C2' 120.5(12) . . ? C3' C4' C2' 119.3(12) . . ? C4' C5' C6' 120.0 . . ? C4' C5' H5'D 120.0 . . ? C6' C5' H5'D 120.0 . . ? C5' C6' C1' 120.0 . . ? C5' C6' C7' 120.4(8) . . ? C1' C6' C7' 119.5(8) . . ? O1' C2' O2' 125.0(19) . . ? O1' C2' C4' 119.4(19) . . ? O2' C2' C4' 115.6(17) . . ? C8' C7' C12' 120.0 . . ? C8' C7' C6' 120.5(8) . . ? C12' C7' C6' 119.5(8) . . ? C7' C8' N2' 120.0 . . ? C7' C8' H8'A 120.0 . . ? N2' C8' H8'A 120.0 . . ? C8' N2' C10' 120.0 . . ? C11' C10' N2' 120.0 . . ? C11' C10' H10B 120.0 . . ? N2' C10' H10B 120.0 . . ? C12' C11' C10' 120.0 . . ? C12' C11' C13' 120.2(12) . . ? C10' C11' C13' 119.5(12) . . ? C11' C12' C7' 120.0 . . ? C11' C12' H12B 120.0 . . ? C7' C12' H12B 120.0 . . ? C13' O4' Cu2' 124.0(16) . . ? O4' C13' O3' 132(2) . . ? O4' C13' C11' 113.0(18) . . ? O3' C13' C11' 114.3(18) . . ? 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 Cu1 N1 1.98(5) 7 ? Cu1 N1 1.98(6) 6_655 ? Cu1 N2 2.00(2) 4_655 ? Cu1 N2 2.003(9) . ? Cu1 O5 2.11(7) . ? Cu2 O2 1.945(15) . ? Cu2 O2 1.945(16) 3_565 ? Cu2 O4 1.974(16) 12_554 ? Cu2 O4 1.974(16) 10_564 ? Cu2 O6 2.20(6) . ? O5 H5A 0.8499 . ? O5 H5B 0.8499 . ? O5 H5A 0.8500 4_655 ? O5 H5B 0.8499 4_655 ? O5 H6'A 0.88(13) 4_655 ? O5 H6'B 1.01(12) 4_655 ? O6 H6A 0.8501 . ? O6 H6B 0.8500 . ? O6 H6A 0.8501 3_565 ? O6 H6B 0.8501 3_565 ? O6 H5'A 0.67(5) 3_565 ? O6 H5'B 1.09(9) 3_565 ? C1 N1 1.3900 . ? C1 C6 1.3900 . ? C1 H1A 0.9500 . ? N1 C3 1.3900 . ? C3 C4 1.3900 . ? C3 H3A 0.9500 . ? C4 C5 1.3900 . ? C4 C2 1.41(2) . ? C5 C6 1.3900 . ? C5 H5D 0.9500 . ? C6 C7 1.495(13) . ? C2 O2 1.282(10) . ? C2 O1 1.301(10) . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 N2 1.3900 . ? C8 H8A 0.9500 . ? N2 C10 1.3900 . ? C10 C11 1.3900 . ? C10 H10A 0.9500 . ? C11 C12 1.3900 . ? C11 C13 1.475(18) . ? C12 H12A 0.9500 . ? O3 C13 1.302(10) . ? O4 C13 1.287(10) . ? Cu2' O4' 1.912(15) . ? Cu2' O4' 1.912(15) 4_655 ? Cu2' O2' 2.025(16) 7 ? Cu2' O2' 2.025(16) 6_655 ? Cu2' O6' 2.30(6) . ? Cu1' N2' 1.98(5) 12_554 ? Cu1' N2' 1.98(5) 10_564 ? Cu1' N1' 2.04(2) 3_565 ? Cu1' N1' 2.040(11) . ? Cu1' O5' 2.12(6) . ? O6' H6'A 0.8500 . ? O6' H6'B 0.8499 . ? O6' H6'A 0.8500 4_655 ? O6' H6'B 0.8499 4_655 ? O5' H5'A 0.8500 . ? O5' H5'B 0.8499 . ? O5' H5'A 0.8500 3_565 ? O5' H5'B 0.8498 3_565 ? C1' N1' 1.3900 . ? C1' C6' 1.3900 . ? C1' H1'A 0.9500 . ? N1' C3' 1.3900 . ? C3' C4' 1.3900 . ? C3' H3'A 0.9500 . ? C4' C5' 1.3900 . ? C4' C2' 1.46(2) . ? C5' C6' 1.3900 . ? C5' H5'D 0.9500 . ? C6' C7' 1.503(13) . ? C2' O1' 1.26(3) . ? C2' O2' 1.28(2) . ? C7' C8' 1.3900 . ? C7' C12' 1.3900 . ? C8' N2' 1.3900 . ? C8' H8'A 0.9500 . ? N2' C10' 1.3900 . ? C10' C11' 1.3900 . ? C10' H10B 0.9500 . ? C11' C12' 1.3900 . ? C11' C13' 1.53(2) . ? C12' H12B 0.9500 . ? O4' C13' 1.21(2) . ? O3' C13' 1.22(3) . ?