#------------------------------------------------------------------------------ #$Date: 2025-08-21 23:24:23 +0100 (Thu, 21 Aug 2025) $ #$Revision: 301857 $ #$URL: svn://www.crystallography.net/cod/cif/7/11/21/7112113.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_7112113 loop_ _publ_author_name 'Thomas N. Hooper' 'Ross Inglis' 'Maria A. Palacios' 'Gary S. Nichol' 'Mateusz B. Pitak' 'Simon J. Coles' 'Giulia Lorusso' 'Marco Evangelisti' 'Euan K. Brechin' _publ_section_title ; CO2 as a reaction ingredient for the construction of metal cages: a carbonate-panelled [Gd6Cu3] tridiminished icosahedron ; _journal_name_full Chem.Commun. _journal_page_first 3498 _journal_paper_doi 10.1039/c4cc00141a _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C73 H115 Cu3 N3 O40 Y6' _chemical_formula_sum 'C73 H115 Cu3 N3 O40 Y6' _chemical_formula_weight 2398.75 _space_group_crystal_system trigonal _space_group_IT_number 165 _space_group_name_Hall '-P 3 2"c' _space_group_name_H-M_alt 'P -3 c 1' _symmetry_space_group_name_Hall '-P 3 2"c' _symmetry_space_group_name_H-M 'P -3 c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary charge-flipping _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2012 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 4 _cell_length_a 22.1594(5) _cell_length_b 22.1594(5) _cell_length_c 27.1020(7) _cell_measurement_reflns_used 13373 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.8520 _cell_measurement_theta_min 3.1590 _cell_volume 11525.2(5) _computing_cell_refinement 'CrysAlisPro (Agilent Technologies, 2011)' _computing_data_collection 'CrysAlisPro (Agilent Technologies, 2011)' _computing_data_reduction 'CrysAlisPro (Agilent Technologies, 2011)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008) and local programs' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 10.3147 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Agilent Technologies SuperNova' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1025 _diffrn_reflns_av_unetI/netI 0.0538 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 61513 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.348 _diffrn_reflns_theta_min 2.808 _exptl_absorpt_coefficient_mu 3.596 _exptl_absorpt_correction_T_max 0.825 _exptl_absorpt_correction_T_min 0.167 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) (compiled Dec 3 2012,18:21:49) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_crystal_colour ; blue ; _exptl_crystal_density_diffrn 1.382 _exptl_crystal_description ; block ; _exptl_crystal_F_000 4860 _exptl_crystal_size_max 0.565 _exptl_crystal_size_mid 0.287 _exptl_crystal_size_min 0.186 _refine_diff_density_max 4.242 _refine_diff_density_min -0.697 _refine_diff_density_rms 0.164 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 464 _refine_ls_number_reflns 7049 _refine_ls_number_restraints 142 _refine_ls_restrained_S_all 1.026 _refine_ls_R_factor_all 0.0865 _refine_ls_R_factor_gt 0.0615 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+102.8343P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1676 _refine_ls_wR_factor_ref 0.1826 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5370 _reflns_number_total 7049 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c4cc00141a3.cif _cod_data_source_block eb3024 _cod_original_cell_volume 11525.2(6) _cod_database_code 7112113 _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 0.236 _shelx_estimated_absorpt_t_max 0.554 _shelxl_version_number 2012-9 _shelx_res_file ; TITL eb3024 in P-3c1 CELL 0.71073 22.159426 22.159426 27.101985 90.0000 90.0000 120.0000 ZERR 4 0.000544 0.000544 0.000732 0.0000 0.0000 0.0000 LATT 1 SYMM -y,x-y,z SYMM y,x,1/2-z SYMM -x+y,-x,z SYMM x-y,-y,1/2-z SYMM -x,-x+y,1/2-z SFAC C H N O Cu Y UNIT 292 460 12 160 12 24 acta l.s. 16 temp -153 size 0.186 0.287 0.565 rem dark blue block FMAP 2 dfix 0.84 0.01 o14 h14o isor 0.01 o5 > c17' o13 o13' PLAN 10 exyz c16 c16' eadp c16 c16' BOND $h htab conf WGHT 0.091300 102.834297 FVAR 1.18621 0.51252 0.50448 Y1 6 0.247151 0.489372 0.034304 11.00000 0.01084 0.01037 = 0.01389 -0.00016 -0.00004 0.00506 Y2 6 0.299714 0.553907 0.180591 11.00000 0.01615 0.01467 = 0.01323 0.00253 0.00150 0.00815 CU1 5 0.185015 0.591704 -0.016311 11.00000 0.01113 0.01195 = 0.01393 -0.00273 -0.00286 0.00577 O1 4 0.186729 0.504230 -0.026817 11.00000 0.01473 0.01258 = 0.01787 -0.00196 -0.00419 0.00593 O2 4 0.158022 0.661849 -0.009512 11.00000 0.00968 0.01734 = 0.02161 -0.00143 -0.00462 0.00813 O7 4 0.223951 0.535100 0.243478 11.00000 0.02862 0.02154 = 0.02704 0.00448 0.00912 0.00833 O8 4 0.194760 0.619015 0.242349 11.00000 0.03669 0.02777 = 0.03432 0.00682 0.01780 0.01211 O9 4 0.240512 0.600563 0.140630 11.00000 0.02057 0.01959 = 0.00903 0.00096 -0.00274 0.01163 O10 4 0.209800 0.567888 0.062100 11.00000 0.01683 0.01352 = 0.01012 -0.00232 -0.00050 0.00823 O11 4 0.219595 0.666859 0.092904 11.00000 0.01669 0.01500 = 0.01365 -0.00494 -0.00063 0.00805 O12 4 0.278750 0.672571 -0.006813 11.00000 0.00966 0.01069 = 0.02013 0.00105 -0.00274 0.00580 O14 4 0.333333 0.666667 0.210694 10.33333 0.01955 0.01955 = 0.00722 0.00000 0.00000 0.00978 H14O 2 0.333333 0.666667 0.241674 10.33333 -1.20000 N1 3 0.094135 0.537946 -0.043635 11.00000 0.01518 0.01654 = 0.01167 0.00007 -0.00087 0.00678 C1 1 0.072664 0.473121 -0.057784 11.00000 0.01203 0.01499 = 0.01561 -0.00021 -0.00127 0.00382 C2 1 0.005788 0.432844 -0.076046 11.00000 0.01951 0.01749 = 0.01739 -0.00342 -0.00423 0.00493 AFIX 43 H2 2 -0.010048 0.386786 -0.087470 11.00000 -1.20000 AFIX 0 C3 1 -0.037601 0.461139 -0.077314 11.00000 0.01337 0.02240 = 0.02029 0.00179 -0.00313 0.00436 AFIX 43 H3 2 -0.084120 0.433714 -0.088808 11.00000 -1.20000 AFIX 0 C4 1 -0.013858 0.528872 -0.062020 11.00000 0.01219 0.02303 = 0.01426 0.00349 0.00338 0.00766 AFIX 43 H4 2 -0.043588 0.548276 -0.062676 11.00000 -1.20000 AFIX 0 C5 1 0.054735 0.567980 -0.045621 11.00000 0.01170 0.01822 = 0.01251 0.00413 0.00279 0.00718 C6 1 0.128072 0.452232 -0.051850 11.00000 0.01560 0.01460 = 0.02648 -0.00853 -0.00719 0.00433 AFIX 23 H6A 2 0.108428 0.407996 -0.033166 11.00000 -1.20000 H6B 2 0.142300 0.444469 -0.084788 11.00000 -1.20000 AFIX 0 C7 1 0.091898 0.643084 -0.028315 11.00000 0.01625 0.02256 = 0.01683 0.00045 -0.00183 0.01245 AFIX 23 H7A 2 0.096866 0.674002 -0.056271 11.00000 -1.20000 H7B 2 0.063876 0.649091 -0.002378 11.00000 -1.20000 AFIX 0 O3 4 0.141633 0.418867 0.078884 11.00000 0.02866 0.01823 = 0.02957 0.00637 0.01322 0.01395 O4 4 0.208854 0.458947 0.144168 11.00000 0.02519 0.01650 = 0.05602 -0.01167 0.00245 0.00339 C8 1 0.150866 0.420360 0.124130 11.00000 0.02423 0.00933 = 0.03112 0.00024 0.00922 0.00686 C9 1 0.089082 0.375990 0.158807 11.00000 0.02534 0.03783 = 0.01984 0.00554 0.00566 0.01326 C10 1 0.028649 0.317464 0.129434 11.00000 0.03138 0.02888 = 0.05234 0.00347 0.01149 -0.00098 AFIX 137 H10A 2 0.012468 0.337996 0.104363 11.00000 -1.50000 H10B 2 -0.009768 0.288659 0.151927 11.00000 -1.50000 H10C 2 0.044797 0.288498 0.113322 11.00000 -1.50000 AFIX 0 C11 1 0.066169 0.423322 0.181153 11.00000 0.02299 0.05704 = 0.02885 -0.00341 0.00097 0.02224 AFIX 137 H11A 2 0.051314 0.443473 0.154914 11.00000 -1.50000 H11B 2 0.105066 0.460780 0.199376 11.00000 -1.50000 H11C 2 0.027182 0.396588 0.203744 11.00000 -1.50000 AFIX 0 C12 1 0.112580 0.343920 0.198837 11.00000 0.05201 0.06771 = 0.04285 0.03422 0.01702 0.03418 AFIX 137 H12A 2 0.128753 0.314463 0.183536 11.00000 -1.50000 H12B 2 0.073405 0.315589 0.220903 11.00000 -1.50000 H12C 2 0.150692 0.381089 0.217808 11.00000 -1.50000 AFIX 0 PART 1 same o3 > c12 O5 4 0.195392 0.378070 -0.007901 21.00000 0.02696 0.01902 = 0.01725 -0.00192 -0.00188 0.01376 O6 4 0.251090 0.384760 0.060133 21.00000 0.01715 0.02082 = 0.01673 -0.00436 -0.00761 0.00871 C13 1 0.214801 0.350395 0.023871 21.00000 0.01629 0.01633 = 0.01860 -0.00550 0.00017 0.00690 C14 1 0.192536 0.272426 0.017562 21.00000 0.02128 0.03039 = 0.04112 0.00816 0.00324 0.01605 C15 1 0.167462 0.250099 -0.035727 21.00000 0.04140 0.02166 = 0.06341 -0.01071 -0.00674 0.02146 AFIX 137 H15A 2 0.207861 0.265957 -0.057558 21.00000 -1.50000 H15B 2 0.139582 0.270905 -0.046249 21.00000 -1.50000 H15C 2 0.138961 0.199205 -0.037335 21.00000 -1.50000 AFIX 0 C16 1 0.132308 0.232307 0.051340 21.00000 0.05073 0.02853 = 0.07656 0.00915 -0.00384 0.01262 AFIX 137 H16A 2 0.090636 0.230637 0.037512 21.00000 -1.50000 H16B 2 0.142605 0.255129 0.083675 21.00000 -1.50000 H16C 2 0.124099 0.184787 0.055036 21.00000 -1.50000 AFIX 0 C17 1 0.254580 0.263640 0.029509 21.00000 0.05238 0.03618 = 0.07326 0.00217 -0.00023 0.03311 AFIX 137 H17A 2 0.239747 0.213918 0.030356 21.00000 -1.50000 H17B 2 0.273610 0.284528 0.061750 21.00000 -1.50000 H17C 2 0.290468 0.286798 0.004140 21.00000 -1.50000 AFIX 0 PART 2 same o3 > c12 O5' 4 0.201082 0.369455 0.007421 -21.00000 0.01538 0.01643 = 0.01329 -0.00265 -0.00109 0.00268 O6' 4 0.261883 0.399714 0.075734 -21.00000 0.01199 0.01248 = 0.01501 -0.00344 -0.00036 0.00877 C13' 1 0.224328 0.354688 0.044718 -21.00000 0.01327 0.01611 = 0.00680 -0.00002 0.00131 0.00673 C14' 1 0.207414 0.278814 0.052702 -21.00000 0.02915 0.01820 = 0.02885 0.00329 0.00041 0.01352 C15' 1 0.233568 0.273729 0.104561 -21.00000 0.08505 0.05443 = 0.10484 0.03200 -0.01389 0.02951 AFIX 137 H15D 2 0.196959 0.232937 0.121809 -21.00000 -1.50000 H15E 2 0.245208 0.315933 0.123392 -21.00000 -1.50000 H15F 2 0.275118 0.269093 0.101360 -21.00000 -1.50000 AFIX 0 C16' 1 0.132308 0.232307 0.051340 -21.00000 0.05073 0.02853 = 0.07656 0.00915 -0.00384 0.01262 AFIX 33 H16D 2 0.121800 0.188792 0.034803 -21.00000 -1.50000 H16E 2 0.110488 0.254660 0.033199 -21.00000 -1.50000 H16F 2 0.114063 0.222153 0.085103 -21.00000 -1.50000 AFIX 0 C17' 1 0.249215 0.263999 0.015135 -21.00000 0.07110 0.02796 = 0.04917 0.00981 0.01381 0.02463 AFIX 137 H17D 2 0.238344 0.273088 -0.018140 -21.00000 -1.50000 H17E 2 0.237192 0.215120 0.017694 -21.00000 -1.50000 H17F 2 0.299083 0.294230 0.021611 -21.00000 -1.50000 AFIX 0 PART 0 C18 1 0.196522 0.568175 0.262209 11.00000 0.02838 0.03929 = 0.03329 -0.00094 0.01389 0.00776 C19 1 0.163753 0.545049 0.313358 11.00000 0.06428 0.05199 = 0.02907 0.00550 0.02912 0.02505 C20 1 0.153156 0.473523 0.327002 11.00000 0.16039 0.08826 = 0.05629 0.05313 0.07127 0.07231 AFIX 137 H20A 2 0.125474 0.439760 0.301351 11.00000 -1.50000 H20B 2 0.128622 0.458612 0.358641 11.00000 -1.50000 H20C 2 0.198572 0.476295 0.329770 11.00000 -1.50000 AFIX 0 C21 1 0.091927 0.540896 0.314048 11.00000 0.05725 0.05394 = 0.05617 0.00304 0.03994 0.01510 AFIX 137 H21A 2 0.098514 0.587883 0.310964 11.00000 -1.50000 H21B 2 0.068138 0.520059 0.345198 11.00000 -1.50000 H21C 2 0.063651 0.512117 0.286419 11.00000 -1.50000 AFIX 0 C22 1 0.214150 0.602068 0.349394 11.00000 0.06221 0.13740 = 0.02725 -0.01442 0.02001 0.00956 AFIX 137 H22A 2 0.259940 0.605476 0.347854 11.00000 -1.50000 H22B 2 0.195780 0.589987 0.383050 11.00000 -1.50000 H22C 2 0.218702 0.646914 0.340138 11.00000 -1.50000 AFIX 0 C23 1 0.223052 0.610365 0.097105 11.00000 0.00810 0.01413 = 0.01411 0.00393 0.00431 0.00515 C24 1 0.333333 0.666667 -0.007152 10.33333 0.01314 0.01314 = 0.00765 0.00000 0.00000 0.00657 PART 1 O13 4 0.333129 0.468574 0.187580 31.00000 0.04050 0.03757 = 0.04868 -0.00055 -0.01703 0.02803 AFIX 83 H3O1 2 0.320896 0.450405 0.159500 31.00000 -1.20000 AFIX 0 C25 1 0.392154 0.466273 0.202772 31.00000 0.04498 0.04115 = 0.06460 -0.00620 -0.01012 0.03277 AFIX 137 H25A 2 0.386375 0.420513 0.194888 31.00000 -1.50000 H25B 2 0.398248 0.474094 0.238460 31.00000 -1.50000 H25C 2 0.433267 0.502596 0.185630 31.00000 -1.50000 AFIX 0 PART 2 O13' 4 0.321131 0.457953 0.169867 -31.00000 0.03904 0.03303 = 0.02639 -0.00837 -0.01441 0.02886 AFIX 83 H3O2 2 0.305527 0.436587 0.143118 -31.00000 -1.20000 AFIX 0 C25' 1 0.347961 0.425806 0.196645 -31.00000 0.11142 0.05508 = 0.06311 -0.00915 -0.03476 0.05995 AFIX 137 H25D 2 0.390707 0.432553 0.180885 -31.00000 -1.50000 H25E 2 0.314009 0.375880 0.198571 -31.00000 -1.50000 H25F 2 0.358704 0.445577 0.229977 -31.00000 -1.50000 PART 0 AFIX 0 HKLF 4 REM eb3024 in P-3c1 REM R1 = 0.0615 for 5370 Fo > 4sig(Fo) and 0.0865 for all 7049 data REM 464 parameters refined using 142 restraints END WGHT 0.0917 101.1457 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+1, -z HTAB C4 O3_$1 HTAB C6 O5 EQIV $2 -x+y, -x+1, z HTAB C7 O6_$2 HTAB O13' O6' REM Highest difference peak 4.242, deepest hole -0.697, 1-sigma level 0.164 Q1 1 0.2619 0.3395 0.1498 11.00000 0.05 4.24 Q2 1 0.1516 0.3137 -0.0879 11.00000 0.05 3.00 Q3 1 0.3367 0.2715 0.1531 11.00000 0.05 2.53 Q4 1 0.2600 0.3641 0.3033 11.00000 0.05 1.47 Q5 1 0.1312 0.2475 -0.1000 11.00000 0.05 0.88 Q6 1 0.0121 0.1240 0.1697 11.00000 0.05 0.61 Q7 1 0.0802 0.1560 -0.0886 11.00000 0.05 0.60 Q8 1 0.1768 0.2245 -0.0019 11.00000 0.05 0.59 Q9 1 0.3398 0.6006 0.2136 11.00000 0.05 0.58 Q10 1 0.1081 0.1402 -0.1393 11.00000 0.05 0.58 ; _shelx_res_checksum 21485 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z+1/2' '-x+y, -x, z' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z-1/2' 'x-y, x, -z' '-x+y, y, z-1/2' 'x, 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_multiplicity _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 Y1 Y 0.24715(3) 0.48937(3) 0.03430(2) 0.01180(18) Uani 1 1 d . . . . . Y2 Y 0.29971(3) 0.55391(3) 0.18059(2) 0.01449(19) Uani 1 1 d . . . . . Cu1 Cu 0.18501(4) 0.59170(4) -0.01631(3) 0.0123(2) Uani 1 1 d . . . . . O1 O 0.1867(2) 0.5042(2) -0.02682(16) 0.0155(10) Uani 1 1 d . . . . . O2 O 0.1580(2) 0.6618(2) -0.00951(16) 0.0156(10) Uani 1 1 d . . . . . O7 O 0.2240(3) 0.5351(3) 0.24348(19) 0.0276(12) Uani 1 1 d . . . . . O8 O 0.1948(3) 0.6190(3) 0.2423(2) 0.0347(13) Uani 1 1 d . . . . . O9 O 0.2405(2) 0.6006(2) 0.14063(15) 0.0157(10) Uani 1 1 d . . . . . O10 O 0.2098(2) 0.5679(2) 0.06210(15) 0.0132(9) Uani 1 1 d . . . . . O11 O 0.2196(2) 0.6669(2) 0.09290(16) 0.0151(10) Uani 1 1 d . . . . . O12 O 0.2787(2) 0.6726(2) -0.00681(16) 0.0132(9) Uani 1 1 d . . . . . O14 O 0.3333 0.6667 0.2107(3) 0.0154(17) Uani 1 3 d DS T P B . H14O H 0.3333 0.6667 0.2417(5) 0.019 Uiso 1 3 d DS U P . . N1 N 0.0941(3) 0.5379(3) -0.04363(19) 0.0150(12) Uani 1 1 d . . . . . C1 C 0.0727(3) 0.4731(3) -0.0578(2) 0.0155(14) Uani 1 1 d . . . . . C2 C 0.0058(4) 0.4328(4) -0.0760(2) 0.0201(15) Uani 1 1 d . . . . . H2 H -0.0100 0.3868 -0.0875 0.024 Uiso 1 1 calc R U . . . C3 C -0.0376(4) 0.4611(4) -0.0773(3) 0.0207(15) Uani 1 1 d . . . . . H3 H -0.0841 0.4337 -0.0888 0.025 Uiso 1 1 calc R U . . . C4 C -0.0139(3) 0.5289(4) -0.0620(2) 0.0170(15) Uani 1 1 d . . . . . H4 H -0.0436 0.5483 -0.0627 0.020 Uiso 1 1 calc R U . . . C5 C 0.0547(3) 0.5680(3) -0.0456(2) 0.0143(14) Uani 1 1 d . . . . . C6 C 0.1281(4) 0.4522(4) -0.0518(3) 0.0203(15) Uani 1 1 d . . . . . H6A H 0.1084 0.4080 -0.0332 0.024 Uiso 1 1 calc R U . . . H6B H 0.1423 0.4445 -0.0848 0.024 Uiso 1 1 calc R U . . . C7 C 0.0919(3) 0.6431(4) -0.0283(2) 0.0173(15) Uani 1 1 d . . . . . H7A H 0.0969 0.6740 -0.0563 0.021 Uiso 1 1 calc R U . . . H7B H 0.0639 0.6491 -0.0024 0.021 Uiso 1 1 calc R U . . . O3 O 0.1416(3) 0.4189(3) 0.07888(18) 0.0245(12) Uani 1 1 d D . . . . O4 O 0.2089(3) 0.4589(3) 0.1442(2) 0.0357(14) Uani 1 1 d D . . . . C8 C 0.1509(4) 0.4204(3) 0.1241(3) 0.0222(16) Uani 1 1 d D . . . . C9 C 0.0891(4) 0.3760(4) 0.1588(3) 0.0288(18) Uani 1 1 d D . . . . C10 C 0.0286(4) 0.3175(5) 0.1294(3) 0.045(2) Uani 1 1 d D . . . . H10A H 0.0125 0.3380 0.1044 0.067 Uiso 1 1 calc R U . . . H10B H -0.0098 0.2887 0.1519 0.067 Uiso 1 1 calc R U . . . H10C H 0.0448 0.2885 0.1133 0.067 Uiso 1 1 calc R U . . . C11 C 0.0662(4) 0.4233(5) 0.1812(3) 0.035(2) Uani 1 1 d D . . . . H11A H 0.0513 0.4435 0.1549 0.053 Uiso 1 1 calc R U . . . H11B H 0.1051 0.4608 0.1994 0.053 Uiso 1 1 calc R U . . . H11C H 0.0272 0.3966 0.2037 0.053 Uiso 1 1 calc R U . . . C12 C 0.1126(5) 0.3439(6) 0.1988(3) 0.052(3) Uani 1 1 d D . . . . H12A H 0.1288 0.3145 0.1835 0.078 Uiso 1 1 calc R U . . . H12B H 0.0734 0.3156 0.2209 0.078 Uiso 1 1 calc R U . . . H12C H 0.1507 0.3811 0.2178 0.078 Uiso 1 1 calc R U . . . O5 O 0.1954(10) 0.3781(9) -0.0079(6) 0.020(4) Uani 0.513(15) 1 d D U P A 1 O6 O 0.2511(9) 0.3848(8) 0.0601(5) 0.019(4) Uani 0.513(15) 1 d D U P A 1 C13 C 0.2148(9) 0.3504(7) 0.0239(7) 0.018(5) Uani 0.513(15) 1 d D U P A 1 C14 C 0.1925(6) 0.2724(6) 0.0176(5) 0.030(4) Uani 0.513(15) 1 d D U P A 1 C15 C 0.1675(9) 0.2501(8) -0.0357(5) 0.040(5) Uani 0.513(15) 1 d D U P A 1 H15A H 0.2079 0.2660 -0.0576 0.059 Uiso 0.513(15) 1 calc R U P A 1 H15B H 0.1396 0.2709 -0.0462 0.059 Uiso 0.513(15) 1 calc R U P A 1 H15C H 0.1390 0.1992 -0.0373 0.059 Uiso 0.513(15) 1 calc R U P A 1 C16 C 0.1323(5) 0.2323(5) 0.0513(4) 0.055(3) Uani 0.513(15) 1 d D U P A 1 H16A H 0.0906 0.2306 0.0375 0.083 Uiso 0.513(15) 1 calc R U P A 1 H16B H 0.1426 0.2551 0.0837 0.083 Uiso 0.513(15) 1 calc R U P A 1 H16C H 0.1241 0.1848 0.0550 0.083 Uiso 0.513(15) 1 calc R U P A 1 C17 C 0.2546(11) 0.2636(15) 0.0295(12) 0.049(8) Uani 0.513(15) 1 d D U P A 1 H17A H 0.2397 0.2139 0.0304 0.074 Uiso 0.513(15) 1 calc R U P A 1 H17B H 0.2736 0.2845 0.0617 0.074 Uiso 0.513(15) 1 calc R U P A 1 H17C H 0.2905 0.2868 0.0041 0.074 Uiso 0.513(15) 1 calc R U P A 1 O5' O 0.2011(9) 0.3695(9) 0.0074(6) 0.017(4) Uani 0.487(15) 1 d D U P A 2 O6' O 0.2619(8) 0.3997(7) 0.0757(5) 0.012(3) Uani 0.487(15) 1 d D U P A 2 C13' C 0.2243(9) 0.3547(7) 0.0447(6) 0.012(4) Uani 0.487(15) 1 d D U P A 2 C14' C 0.2074(6) 0.2788(6) 0.0527(5) 0.025(4) Uani 0.487(15) 1 d D U P A 2 C15' C 0.2336(13) 0.2737(12) 0.1046(8) 0.084(9) Uani 0.487(15) 1 d D U P A 2 H15D H 0.1970 0.2329 0.1218 0.126 Uiso 0.487(15) 1 calc R U P A 2 H15E H 0.2452 0.3159 0.1234 0.126 Uiso 0.487(15) 1 calc R U P A 2 H15F H 0.2751 0.2691 0.1014 0.126 Uiso 0.487(15) 1 calc R U P A 2 C16' C 0.1323(5) 0.2323(5) 0.0513(4) 0.055(3) Uani 0.487(15) 1 d D U P A 2 H16D H 0.1218 0.1888 0.0348 0.083 Uiso 0.487(15) 1 calc R U P A 2 H16E H 0.1105 0.2547 0.0332 0.083 Uiso 0.487(15) 1 calc R U P A 2 H16F H 0.1141 0.2222 0.0851 0.083 Uiso 0.487(15) 1 calc R U P A 2 C17' C 0.2492(13) 0.2640(15) 0.0151(10) 0.049(9) Uani 0.487(15) 1 d D U P A 2 H17D H 0.2383 0.2731 -0.0181 0.074 Uiso 0.487(15) 1 calc R U P A 2 H17E H 0.2372 0.2151 0.0177 0.074 Uiso 0.487(15) 1 calc R U P A 2 H17F H 0.2991 0.2942 0.0216 0.074 Uiso 0.487(15) 1 calc R U P A 2 C18 C 0.1965(4) 0.5682(5) 0.2622(3) 0.038(2) Uani 1 1 d . . . . . C19 C 0.1638(6) 0.5450(5) 0.3134(3) 0.050(3) Uani 1 1 d . . . . . C20 C 0.1532(9) 0.4735(7) 0.3270(5) 0.097(6) Uani 1 1 d . . . . . H20A H 0.1255 0.4398 0.3014 0.146 Uiso 1 1 calc R U . . . H20B H 0.1286 0.4586 0.3586 0.146 Uiso 1 1 calc R U . . . H20C H 0.1986 0.4763 0.3298 0.146 Uiso 1 1 calc R U . . . C21 C 0.0919(6) 0.5409(6) 0.3140(4) 0.061(3) Uani 1 1 d . . . . . H21A H 0.0985 0.5879 0.3110 0.092 Uiso 1 1 calc R U . . . H21B H 0.0681 0.5201 0.3452 0.092 Uiso 1 1 calc R U . . . H21C H 0.0637 0.5121 0.2864 0.092 Uiso 1 1 calc R U . . . C22 C 0.2142(7) 0.6021(8) 0.3494(4) 0.094(5) Uani 1 1 d . . . . . H22A H 0.2599 0.6055 0.3479 0.140 Uiso 1 1 calc R U . . . H22B H 0.1958 0.5900 0.3830 0.140 Uiso 1 1 calc R U . . . H22C H 0.2187 0.6469 0.3401 0.140 Uiso 1 1 calc R U . . . C23 C 0.2231(3) 0.6104(3) 0.0971(2) 0.0123(13) Uani 1 1 d . . . . . C24 C 0.3333 0.6667 -0.0072(4) 0.011(2) Uani 1 3 d S T P . . O13 O 0.3331(11) 0.4686(11) 0.1876(11) 0.038(5) Uani 0.50(5) 1 d . U P B 1 H3O1 H 0.3209 0.4504 0.1595 0.046 Uiso 0.50(5) 1 calc R U P B 1 C25 C 0.3922(16) 0.4663(17) 0.2028(9) 0.045(8) Uani 0.50(5) 1 d . . P B 1 H25A H 0.3864 0.4205 0.1949 0.068 Uiso 0.50(5) 1 calc R U P B 1 H25B H 0.3982 0.4741 0.2385 0.068 Uiso 0.50(5) 1 calc R U P B 1 H25C H 0.4333 0.5026 0.1856 0.068 Uiso 0.50(5) 1 calc R U P B 1 O13' O 0.3211(11) 0.4580(10) 0.1699(8) 0.028(4) Uani 0.50(5) 1 d . U P B 2 H3O2 H 0.3055 0.4366 0.1431 0.034 Uiso 0.50(5) 1 calc R U P B 2 C25' C 0.348(3) 0.426(2) 0.1966(10) 0.068(12) Uani 0.50(5) 1 d . . P B 2 H25D H 0.3907 0.4326 0.1809 0.103 Uiso 0.50(5) 1 calc R U P B 2 H25E H 0.3140 0.3759 0.1986 0.103 Uiso 0.50(5) 1 calc R U P B 2 H25F H 0.3587 0.4456 0.2300 0.103 Uiso 0.50(5) 1 calc R 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 Y1 0.0108(3) 0.0104(3) 0.0139(3) -0.0002(2) 0.0000(2) 0.0051(3) Y2 0.0162(4) 0.0147(3) 0.0132(3) 0.0025(3) 0.0015(3) 0.0081(3) Cu1 0.0111(4) 0.0120(4) 0.0139(4) -0.0027(3) -0.0029(3) 0.0058(3) O1 0.015(2) 0.013(2) 0.018(2) -0.0020(19) -0.0042(19) 0.006(2) O2 0.010(2) 0.017(2) 0.022(2) -0.001(2) -0.0046(19) 0.008(2) O7 0.029(3) 0.022(3) 0.027(3) 0.004(2) 0.009(2) 0.008(2) O8 0.037(3) 0.028(3) 0.034(3) 0.007(3) 0.018(3) 0.012(3) O9 0.021(3) 0.020(2) 0.009(2) 0.0010(19) -0.0027(19) 0.012(2) O10 0.017(2) 0.014(2) 0.010(2) -0.0023(18) -0.0005(18) 0.008(2) O11 0.017(2) 0.015(2) 0.014(2) -0.0049(18) -0.0006(19) 0.008(2) O12 0.010(2) 0.011(2) 0.020(2) 0.0011(18) -0.0027(19) 0.0058(19) O14 0.020(3) 0.020(3) 0.007(4) 0.000 0.000 0.0098(13) N1 0.015(3) 0.017(3) 0.012(3) 0.000(2) -0.001(2) 0.007(2) C1 0.012(3) 0.015(3) 0.016(3) 0.000(3) -0.001(3) 0.004(3) C2 0.020(4) 0.017(4) 0.017(4) -0.003(3) -0.004(3) 0.005(3) C3 0.013(3) 0.022(4) 0.020(4) 0.002(3) -0.003(3) 0.004(3) C4 0.012(3) 0.023(4) 0.014(3) 0.003(3) 0.003(3) 0.008(3) C5 0.012(3) 0.018(3) 0.013(3) 0.004(3) 0.003(3) 0.007(3) C6 0.016(4) 0.015(3) 0.026(4) -0.009(3) -0.007(3) 0.004(3) C7 0.016(3) 0.023(4) 0.017(3) 0.000(3) -0.002(3) 0.012(3) O3 0.029(3) 0.018(3) 0.030(3) 0.006(2) 0.013(2) 0.014(2) O4 0.025(3) 0.017(3) 0.056(4) -0.012(3) 0.002(3) 0.003(2) C8 0.024(4) 0.009(3) 0.031(4) 0.000(3) 0.009(3) 0.007(3) C9 0.025(4) 0.038(5) 0.020(4) 0.006(3) 0.006(3) 0.013(4) C10 0.031(5) 0.029(5) 0.052(6) 0.003(4) 0.011(4) -0.001(4) C11 0.023(4) 0.057(6) 0.029(4) -0.003(4) 0.001(3) 0.022(4) C12 0.052(6) 0.068(7) 0.043(6) 0.034(5) 0.017(5) 0.034(6) O5 0.027(6) 0.019(6) 0.017(7) -0.002(5) -0.002(5) 0.014(5) O6 0.017(7) 0.021(7) 0.017(7) -0.004(6) -0.008(6) 0.009(5) C13 0.016(7) 0.016(7) 0.019(9) -0.005(6) 0.000(7) 0.007(6) C14 0.021(7) 0.030(7) 0.041(8) 0.008(6) 0.003(6) 0.016(6) C15 0.041(9) 0.022(8) 0.063(11) -0.011(7) -0.007(8) 0.021(7) C16 0.051(6) 0.029(5) 0.077(7) 0.009(5) -0.004(5) 0.013(4) C17 0.052(13) 0.036(13) 0.073(17) 0.002(11) 0.000(11) 0.033(10) O5' 0.015(6) 0.016(7) 0.013(8) -0.003(6) -0.001(6) 0.003(5) O6' 0.012(6) 0.012(6) 0.015(6) -0.003(5) 0.000(5) 0.009(5) C13' 0.013(7) 0.016(7) 0.007(8) 0.000(6) 0.001(7) 0.007(6) C14' 0.029(7) 0.018(7) 0.029(7) 0.003(5) 0.000(6) 0.014(6) C15' 0.085(16) 0.054(13) 0.105(16) 0.032(12) -0.014(12) 0.030(11) C16' 0.051(6) 0.029(5) 0.077(7) 0.009(5) -0.004(5) 0.013(4) C17' 0.071(16) 0.028(12) 0.049(14) 0.010(10) 0.014(11) 0.025(11) C18 0.028(5) 0.039(5) 0.033(5) -0.001(4) 0.014(4) 0.008(4) C19 0.064(7) 0.052(6) 0.029(5) 0.006(4) 0.029(5) 0.025(5) C20 0.160(15) 0.088(10) 0.056(7) 0.053(7) 0.071(9) 0.072(11) C21 0.057(7) 0.054(7) 0.056(6) 0.003(5) 0.040(6) 0.015(6) C22 0.062(8) 0.137(13) 0.027(5) -0.014(7) 0.020(5) 0.010(8) C23 0.008(3) 0.014(3) 0.014(3) 0.004(3) 0.004(3) 0.005(3) C24 0.013(3) 0.013(3) 0.008(5) 0.000 0.000 0.0066(17) O13 0.040(8) 0.038(8) 0.049(10) -0.001(7) -0.017(7) 0.028(6) C25 0.045(16) 0.041(16) 0.065(14) -0.006(12) -0.010(11) 0.033(14) O13' 0.039(8) 0.033(7) 0.026(8) -0.008(6) -0.014(6) 0.029(6) C25' 0.11(3) 0.06(2) 0.063(15) -0.009(13) -0.035(17) 0.06(2) 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' Y Y -2.7962 3.5667 '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 O1 Y1 O2 100.25(16) . 2_665 O1 Y1 O10 71.25(15) . . O1 Y1 O11 141.04(16) . 2_665 O1 Y1 O12 72.22(15) . 2_665 O1 Y1 O3 90.49(17) . . O1 Y1 O5 77.8(4) . . O1 Y1 O6 130.5(4) . . O1 Y1 C13 104.0(4) . . O1 Y1 O5' 89.1(4) . . O1 Y1 O6' 141.9(4) . . O1 Y1 C13' 115.4(4) . . O2 Y1 O10 137.10(15) 2_665 . O2 Y1 O11 83.43(16) 2_665 2_665 O2 Y1 O12 63.90(15) 2_665 2_665 O2 Y1 O3 148.26(16) 2_665 . O2 Y1 O5 77.0(5) 2_665 . O2 Y1 O6 76.3(4) 2_665 . O2 Y1 C13 75.6(4) 2_665 . O2 Y1 O5' 77.9(5) 2_665 . O2 Y1 O6' 79.6(4) 2_665 . O2 Y1 C13' 78.7(4) 2_665 . O10 Y1 O11 79.83(15) . 2_665 O10 Y1 O12 73.66(14) . 2_665 O10 Y1 O3 74.64(16) . . O10 Y1 O5 136.8(5) . . O10 Y1 O6 141.5(4) . . O10 Y1 C13 147.0(4) . . O10 Y1 O5' 141.3(5) . . O10 Y1 O6' 133.1(4) . . O10 Y1 C13' 143.6(4) . . O11 Y1 O12 75.01(14) 2_665 2_665 O11 Y1 O3 106.66(16) 2_665 . O11 Y1 O5 139.6(4) 2_665 . O11 Y1 O6 88.3(4) 2_665 . O11 Y1 C13 114.4(4) 2_665 . O11 Y1 O5' 129.1(4) 2_665 . O11 Y1 O6' 77.0(4) 2_665 . O11 Y1 C13' 103.4(4) 2_665 . O12 Y1 O3 147.38(15) 2_665 . O12 Y1 O5 124.2(4) 2_665 . O12 Y1 O6 138.1(4) 2_665 . O12 Y1 C13 137.4(4) 2_665 . O12 Y1 O5' 132.6(4) 2_665 . O12 Y1 O6' 135.9(4) 2_665 . O12 Y1 C13' 142.6(4) 2_665 . O3 Y1 O5 76.3(5) . . O3 Y1 O6 74.0(4) . . O3 Y1 C13 72.8(4) . . O3 Y1 O5' 72.4(5) . . O3 Y1 O6' 73.8(4) . . O3 Y1 C13' 69.7(4) . . O5 Y1 O6 53.0(4) . . O5 Y1 C13 26.4(4) . . O6 Y1 C13 26.6(3) . . O5' Y1 O6' 53.3(4) . . O5' Y1 C13' 26.7(3) . . O6' Y1 C13' 26.7(4) . . Y2 Y2 Y2 60.0 2_665 4_565 Y2 Y2 O7 109.80(13) 2_665 . Y2 Y2 O7 71.02(13) 4_565 . Y2 Y2 O8 68.46(14) 2_665 2_665 Y2 Y2 O8 109.07(15) 4_565 2_665 Y2 Y2 O9 81.88(12) 2_665 . Y2 Y2 O9 33.80(11) 2_665 2_665 Y2 Y2 O9 34.37(11) 4_565 . Y2 Y2 O9 81.49(11) 4_565 2_665 Y2 Y2 O11 85.46(10) 2_665 2_665 Y2 Y2 O11 102.31(10) 4_565 2_665 Y2 Y2 O14 35.61(9) 2_665 . Y2 Y2 O14 35.61(9) 4_565 . Y2 Y2 O4 152.31(16) 2_665 . Y2 Y2 O4 107.14(15) 4_565 . Y2 Y2 C23 59.12(13) 2_665 2_665 Y2 Y2 C23 91.87(12) 4_565 2_665 Y2 Y2 O13 117.2(5) 2_665 . Y2 Y2 O13 174.7(8) 4_565 . Y2 Y2 O13' 123.0(5) 2_665 . Y2 Y2 O13' 172.4(6) 4_565 . O7 Y2 O8 85.6(2) . 2_665 O7 Y2 O9 84.32(18) . . O7 Y2 O9 143.50(17) . 2_665 O7 Y2 O11 154.98(18) . 2_665 O7 Y2 O14 75.50(18) . . O7 Y2 O4 85.7(2) . . O7 Y2 C23 162.89(18) . 2_665 O7 Y2 O13 106.9(6) . . O7 Y2 O13' 112.3(4) . . O8 Y2 O9 143.10(19) 2_665 . O8 Y2 O9 81.14(18) 2_665 2_665 O8 Y2 O11 119.01(18) 2_665 2_665 O8 Y2 O14 74.34(19) 2_665 . O8 Y2 O4 137.5(2) 2_665 . O8 Y2 C23 100.59(19) 2_665 2_665 O8 Y2 O13 65.7(7) 2_665 . O8 Y2 O13' 78.3(6) 2_665 . O9 Y2 O9 86.2(2) . 2_665 O9 Y2 O11 78.21(15) . 2_665 O9 Y2 O11 53.35(15) 2_665 2_665 O9 Y2 O14 68.78(16) . . O9 Y2 O14 68.22(16) 2_665 . O9 Y2 O4 76.89(19) . . O9 Y2 O4 126.06(18) 2_665 . O9 Y2 C23 81.22(16) . 2_665 O9 Y2 C23 26.43(17) 2_665 2_665 O9 Y2 O13 151.0(8) . . O9 Y2 O13 98.2(5) 2_665 . O9 Y2 O13' 138.1(6) . . O9 Y2 O13' 98.1(4) 2_665 . O11 Y2 O14 113.65(19) 2_665 . O11 Y2 O4 73.03(18) 2_665 . O11 Y2 C23 26.92(16) 2_665 2_665 O11 Y2 O13 81.6(7) 2_665 . O11 Y2 O13' 71.7(5) 2_665 . O14 Y2 O4 142.05(15) . . O14 Y2 C23 90.69(19) . 2_665 O14 Y2 O13 139.4(7) . . O14 Y2 O13' 150.9(6) . . O4 Y2 C23 99.8(2) . 2_665 O4 Y2 O13 77.4(7) . . O4 Y2 O13' 66.9(6) . . C23 Y2 O13 90.1(6) 2_665 . C23 Y2 O13' 84.7(4) 2_665 . Y1 Cu1 Y1 117.54(3) . 4_565 Y1 Cu1 O1 37.66(13) . . Y1 Cu1 O1 154.35(13) 4_565 . Y1 Cu1 O2 150.58(14) . . Y1 Cu1 O2 39.20(13) 4_565 . Y1 Cu1 O10 43.37(11) . . Y1 Cu1 O10 82.18(11) 4_565 . Y1 Cu1 O12 87.72(13) . . Y1 Cu1 O12 47.59(13) 4_565 . Y1 Cu1 N1 112.71(17) . . Y1 Cu1 N1 122.20(17) 4_565 . O1 Cu1 O2 165.19(19) . . O1 Cu1 O10 77.66(17) . . O1 Cu1 O12 112.49(18) . . O1 Cu1 N1 82.2(2) . . O2 Cu1 O10 107.40(17) . . O2 Cu1 O12 82.26(18) . . O2 Cu1 N1 83.4(2) . . O10 Cu1 O12 79.93(17) . . O10 Cu1 N1 120.7(2) . . O12 Cu1 N1 157.8(2) . . Y1 O1 Cu1 109.9(2) . . Y1 O1 C6 127.4(4) . . Cu1 O1 C6 114.2(4) . . Y1 O2 Cu1 108.39(19) 4_565 . Y1 O2 C7 136.3(4) 4_565 . Cu1 O2 C7 115.1(4) . . Y2 O7 C18 135.7(5) . . Y2 O8 C18 137.5(5) 4_565 . Y2 O9 Y2 111.82(18) . 4_565 Y2 O9 C23 142.1(4) . . Y2 O9 C23 99.9(4) 4_565 . Y1 O10 Cu1 94.84(15) . . Y1 O10 C23 137.9(4) . . Cu1 O10 C23 120.8(4) . . Y1 O11 Y2 119.83(18) 4_565 4_565 Y1 O11 C23 139.1(4) 4_565 . Y2 O11 C23 92.6(4) 4_565 . Y1 O12 Cu1 97.69(17) 4_565 . Y1 O12 C24 136.1(4) 4_565 . Cu1 O12 C24 121.8(3) . . Y2 O14 Y2 108.77(17) 4_565 2_665 Y2 O14 Y2 108.77(17) . 4_565 Y2 O14 Y2 108.77(17) . 2_665 Y2 O14 H14O 110.16(17) . . Y2 O14 H14O 110.16(17) 4_565 . Y2 O14 H14O 110.16(17) 2_665 . Cu1 N1 C1 119.0(4) . . Cu1 N1 C5 117.0(4) . . C1 N1 C5 123.9(6) . . N1 C1 C2 119.4(6) . . N1 C1 C6 113.1(6) . . C2 C1 C6 127.5(6) . . C1 C2 H2 120.7 . . C1 C2 C3 118.6(7) . . H2 C2 C3 120.7 . . C2 C3 H3 119.7 . . C2 C3 C4 120.7(6) . . H3 C3 C4 119.7 . . C3 C4 H4 120.8 . . C3 C4 C5 118.4(6) . . H4 C4 C5 120.8 . . N1 C5 C4 118.9(6) . . N1 C5 C7 113.7(6) . . C4 C5 C7 127.3(6) . . O1 C6 C1 110.9(5) . . O1 C6 H6A 109.5 . . O1 C6 H6B 109.5 . . C1 C6 H6A 109.5 . . C1 C6 H6B 109.5 . . H6A C6 H6B 108.0 . . O2 C7 C5 110.6(5) . . O2 C7 H7A 109.5 . . O2 C7 H7B 109.5 . . C5 C7 H7A 109.5 . . C5 C7 H7B 109.5 . . H7A C7 H7B 108.1 . . Y1 O3 C8 112.8(4) . . Y2 O4 C8 160.7(5) . . O3 C8 O4 123.0(6) . . O3 C8 C9 120.2(6) . . O4 C8 C9 116.8(6) . . C8 C9 C10 110.0(6) . . C8 C9 C11 107.6(6) . . C8 C9 C12 109.2(6) . . C10 C9 C11 109.9(7) . . C10 C9 C12 109.3(7) . . C11 C9 C12 110.6(7) . . C9 C10 H10A 109.5 . . C9 C10 H10B 109.5 . . C9 C10 H10C 109.5 . . H10A C10 H10B 109.5 . . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . C9 C11 H11A 109.5 . . C9 C11 H11B 109.5 . . C9 C11 H11C 109.5 . . H11A C11 H11B 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C9 C12 H12A 109.5 . . C9 C12 H12B 109.5 . . C9 C12 H12C 109.5 . . H12A C12 H12B 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . Y1 O5 C13 94.0(10) . . Y1 O6 C13 92.0(10) . . Y1 C13 O5 59.6(9) . . Y1 C13 O6 61.4(9) . . Y1 C13 C14 176.7(11) . . O5 C13 O6 120.9(14) . . O5 C13 C14 118.3(14) . . O6 C13 C14 120.8(15) . . C13 C14 C15 108.9(11) . . C13 C14 C16 106.7(11) . . C13 C14 C17 108.4(13) . . C15 C14 C16 108.2(11) . . C15 C14 C17 111.4(15) . . C16 C14 C17 113.0(14) . . C14 C15 H15A 109.5 . . C14 C15 H15B 109.5 . . C14 C15 H15C 109.5 . . H15A C15 H15B 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . C14 C16 H16A 109.5 . . C14 C16 H16B 109.5 . . C14 C16 H16C 109.5 . . H16A C16 H16B 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . C14 C17 H17A 109.5 . . C14 C17 H17B 109.5 . . C14 C17 H17C 109.5 . . H17A C17 H17B 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . Y1 O5' C13' 92.3(10) . . Y1 O6' C13' 91.9(10) . . Y1 C13' O5' 61.0(9) . . Y1 C13' O6' 61.4(9) . . Y1 C13' C14' 176.2(11) . . O5' C13' O6' 122.1(14) . . O5' C13' C14' 119.4(15) . . O6' C13' C14' 118.5(14) . . C13' C14' C15' 108.1(12) . . C13' C14' C17' 107.4(13) . . C15' C14' C17' 107.6(16) . . C14' C15' H15D 109.5 . . C14' C15' H15E 109.5 . . C14' C15' H15F 109.5 . . H15D C15' H15E 109.5 . . H15D C15' H15F 109.5 . . H15E C15' H15F 109.5 . . C14' C17' H17D 109.5 . . C14' C17' H17E 109.5 . . C14' C17' H17F 109.5 . . H17D C17' H17E 109.5 . . H17D C17' H17F 109.5 . . H17E C17' H17F 109.5 . . O7 C18 O8 125.5(7) . . O7 C18 C19 117.0(9) . . O8 C18 C19 117.5(8) . . C18 C19 C20 111.6(8) . . C18 C19 C21 109.4(9) . . C18 C19 C22 105.7(8) . . C20 C19 C21 108.4(10) . . C20 C19 C22 111.7(12) . . C21 C19 C22 110.0(9) . . C19 C20 H20A 109.5 . . C19 C20 H20B 109.5 . . C19 C20 H20C 109.5 . . H20A C20 H20B 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . C19 C21 H21A 109.5 . . C19 C21 H21B 109.5 . . C19 C21 H21C 109.5 . . H21A C21 H21B 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . C19 C22 H22A 109.5 . . C19 C22 H22B 109.5 . . C19 C22 H22C 109.5 . . H22A C22 H22B 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 109.5 . . Y2 C23 O9 53.7(3) 4_565 . Y2 C23 O10 176.2(5) 4_565 . Y2 C23 O11 60.5(3) 4_565 . O9 C23 O10 122.5(6) . . O9 C23 O11 114.2(6) . . O10 C23 O11 123.3(6) . . O12 C24 O12 119.995(17) 4_565 2_665 O12 C24 O12 119.998(17) . 4_565 O12 C24 O12 119.991(17) . 2_665 Y2 O13 H3O1 99.0 . . Y2 O13 C25 136.8(14) . . H3O1 O13 C25 109.5 . . O13 C25 H25A 109.5 . . O13 C25 H25B 109.5 . . O13 C25 H25C 109.5 . . H25A C25 H25B 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . Y2 O13' H3O2 113.2 . . Y2 O13' C25' 137.2(15) . . H3O2 O13' C25' 109.5 . . O13' C25' H25D 109.5 . . O13' C25' H25E 109.5 . . O13' C25' H25F 109.5 . . H25D C25' H25E 109.5 . . H25D C25' H25F 109.5 . . H25E C25' H25F 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Y1 O1 2.255(4) . Y1 O2 2.279(4) 2_665 Y1 O10 2.392(4) . Y1 O11 2.334(5) 2_665 Y1 O12 2.550(4) 2_665 Y1 O3 2.391(5) . Y1 O5 2.424(17) . Y1 O6 2.465(17) . Y1 C13 2.805(13) . Y1 O5' 2.433(18) . Y1 O6' 2.442(16) . Y1 C13' 2.781(13) . Y2 Y2 3.8484(11) 2_665 Y2 Y2 3.8485(11) 4_565 Y2 O7 2.280(5) . Y2 O8 2.325(5) 2_665 Y2 O9 2.306(4) . Y2 O9 2.341(5) 2_665 Y2 O11 2.493(4) 2_665 Y2 O14 2.367(3) . Y2 O4 2.285(5) . Y2 C23 2.862(7) 2_665 Y2 O13 2.36(2) . Y2 O13' 2.42(2) . Cu1 Y1 3.4224(10) 4_565 Cu1 O1 1.978(4) . Cu1 O2 1.933(4) . Cu1 O10 2.321(4) . Cu1 O12 1.967(4) . Cu1 N1 1.904(6) . O1 C6 1.407(8) . O2 Y1 2.279(4) 4_565 O2 C7 1.404(8) . O7 C18 1.269(10) . O8 Y2 2.325(5) 4_565 O8 C18 1.267(11) . O9 Y2 2.341(5) 4_565 O9 C23 1.293(8) . O10 C23 1.263(8) . O11 Y1 2.334(5) 4_565 O11 Y2 2.493(4) 4_565 O11 C23 1.297(8) . O12 Y1 2.550(4) 4_565 O12 C24 1.280(4) . O14 Y2 2.367(3) 4_565 O14 Y2 2.367(3) 2_665 O14 H14O 0.840(10) . N1 C1 1.324(9) . N1 C5 1.338(8) . C1 C2 1.384(9) . C1 C6 1.522(10) . C2 H2 0.950 . C2 C3 1.386(10) . C3 H3 0.950 . C3 C4 1.383(10) . C4 H4 0.950 . C4 C5 1.393(9) . C5 C7 1.516(9) . C6 H6A 0.990 . C6 H6B 0.990 . C7 H7A 0.990 . C7 H7B 0.990 . O3 C8 1.241(8) . O4 C8 1.256(9) . C8 C9 1.542(9) . C9 C10 1.540(11) . C9 C11 1.502(10) . C9 C12 1.524(10) . C10 H10A 0.980 . C10 H10B 0.980 . C10 H10C 0.980 . C11 H11A 0.980 . C11 H11B 0.980 . C11 H11C 0.980 . C12 H12A 0.980 . C12 H12B 0.980 . C12 H12C 0.980 . O5 C13 1.252(16) . O6 C13 1.257(15) . C13 C14 1.551(14) . C14 C15 1.538(15) . C14 C16 1.491(14) . C14 C17 1.517(16) . C15 H15A 0.980 . C15 H15B 0.980 . C15 H15C 0.980 . C16 H16A 0.980 . C16 H16B 0.980 . C16 H16C 0.980 . C17 H17A 0.980 . C17 H17B 0.980 . C17 H17C 0.980 . O5' C13' 1.250(15) . O6' C13' 1.251(15) . C13' C14' 1.544(14) . C14' C15' 1.546(16) . C14' C17' 1.519(16) . C15' H15D 0.980 . C15' H15E 0.980 . C15' H15F 0.980 . C17' H17D 0.980 . C17' H17E 0.980 . C17' H17F 0.980 . C18 C19 1.530(11) . C19 C20 1.527(16) . C19 C21 1.548(15) . C19 C22 1.545(16) . C20 H20A 0.980 . C20 H20B 0.980 . C20 H20C 0.980 . C21 H21A 0.980 . C21 H21B 0.980 . C21 H21C 0.980 . C22 H22A 0.980 . C22 H22B 0.980 . C22 H22C 0.980 . C23 Y2 2.862(6) 4_565 C24 O12 1.280(4) 4_565 C24 O12 1.280(4) 2_665 O13 H3O1 0.840 . O13 C25 1.40(3) . C25 H25A 0.980 . C25 H25B 0.980 . C25 H25C 0.980 . O13' H3O2 0.840 . O13' C25' 1.35(3) . C25' H25D 0.980 . C25' H25E 0.980 . C25' H25F 0.980 . 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_site_symmetry_1 _geom_torsion_site_symmetry_4 Cu1 N1 C1 C2 177.7(5) . . Cu1 N1 C1 C6 -2.8(7) . . C5 N1 C1 C2 0.2(10) . . C5 N1 C1 C6 179.7(6) . . N1 C1 C2 C3 -2.2(10) . . C6 C1 C2 C3 178.4(7) . . C1 C2 C3 C4 1.9(10) . . C2 C3 C4 C5 0.4(10) . . Cu1 N1 C5 C4 -175.4(5) . . Cu1 N1 C5 C7 3.7(7) . . C1 N1 C5 C4 2.1(10) . . C1 N1 C5 C7 -178.7(6) . . C3 C4 C5 N1 -2.3(9) . . C3 C4 C5 C7 178.6(6) . . Y1 O1 C6 C1 135.9(5) . . Cu1 O1 C6 C1 -8.5(7) . . N1 C1 C6 O1 7.4(8) . . C2 C1 C6 O1 -173.2(6) . . Y1 O2 C7 C5 -168.4(4) 4_565 . Cu1 O2 C7 C5 5.1(7) . . N1 C5 C7 O2 -5.7(8) . . C4 C5 C7 O2 173.4(6) . . Y1 O3 C8 O4 4.9(9) . . Y1 O3 C8 C9 -177.9(5) . . Y2 O4 C8 O3 89.0(17) . . Y2 O4 C8 C9 -88.3(17) . . O3 C8 C9 C10 18.9(10) . . O3 C8 C9 C11 -100.9(8) . . O3 C8 C9 C12 138.9(8) . . O4 C8 C9 C10 -163.7(7) . . O4 C8 C9 C11 76.5(8) . . O4 C8 C9 C12 -43.6(9) . . Y1 O5 C13 O6 -2(2) . . Y1 O5 C13 C14 177.2(13) . . Y1 O6 C13 O5 2(2) . . Y1 O6 C13 C14 -177.2(14) . . O5 C13 C14 C15 16(2) . . O5 C13 C14 C16 -100.5(19) . . O5 C13 C14 C17 137(2) . . O6 C13 C14 C15 -164.2(17) . . O6 C13 C14 C16 79.1(19) . . O6 C13 C14 C17 -43(2) . . Y1 O5' C13' O6' -5(2) . . Y1 O5' C13' C14' 175.6(13) . . Y1 O6' C13' O5' 5(2) . . Y1 O6' C13' C14' -175.6(13) . . O5' C13' C14' C15' -172.1(19) . . O5' C13' C14' C17' 72(2) . . O6' C13' C14' C15' 9(2) . . O6' C13' C14' C17' -107(2) . . Y2 O8 C18 O7 -19.7(15) 4_565 . Y2 O8 C18 C19 159.5(7) 4_565 . Y2 O7 C18 O8 15.6(14) . . Y2 O7 C18 C19 -163.5(6) . . O7 C18 C19 C20 -15.1(14) . . O7 C18 C19 C21 -135.1(9) . . O7 C18 C19 C22 106.5(11) . . O8 C18 C19 C20 165.7(11) . . O8 C18 C19 C21 45.7(12) . . O8 C18 C19 C22 -72.8(12) . . Y1 O10 C23 O9 -32.7(9) . . Y1 O10 C23 O11 148.2(5) . . Cu1 O10 C23 O9 -176.4(4) . . Cu1 O10 C23 O11 4.4(8) . . Y2 O9 C23 Y2 -146.9(7) . 4_565 Y2 O9 C23 O10 33.4(10) . . Y2 O9 C23 O10 -179.7(5) 4_565 . Y2 O9 C23 O11 -147.4(5) . . Y2 O9 C23 O11 -0.5(6) 4_565 . Y1 O11 C23 Y2 144.3(6) 4_565 4_565 Y1 O11 C23 O9 144.8(5) 4_565 . Y1 O11 C23 O10 -36.0(10) 4_565 . Y2 O11 C23 O9 0.5(5) 4_565 . Y2 O11 C23 O10 179.7(5) 4_565 . Y1 O12 C24 O12 -37.8(14) 4_565 4_565 Y1 O12 C24 O12 140.8(5) 4_565 2_665 Cu1 O12 C24 O12 171.6(5) . 4_565 Cu1 O12 C24 O12 -9.8(13) . 2_665 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139184378