#------------------------------------------------------------------------------ #$Date: 2020-04-21 02:34:28 +0300 (Tue, 21 Apr 2020) $ #$Revision: 250962 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240344.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_7240344 loop_ _publ_author_name 'Tu, Jing' 'Chen, Hongjuan' 'Tian, Hongju' 'Yu, Xiangyong' 'Zheng, Baishu' 'Zhang, Shaowei' 'Ma, Pengtao' _publ_section_title ; Temperature-Induced Structural Transformations Accompanied by Changes in Magnetic Properties of Two Copper Coordination Polymers ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00391C _journal_year 2020 _chemical_formula_moiety 'C12 H13 Cu2 N O11' _chemical_formula_sum 'C12 H13 Cu2 N O11' _chemical_formula_weight 474.31 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2019-09-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-10-07 deposited with the CCDC. 2020-04-20 downloaded from the CCDC. ; _cell_angle_alpha 73.946(2) _cell_angle_beta 89.605(2) _cell_angle_gamma 87.875(2) _cell_formula_units_Z 2 _cell_length_a 7.5140(4) _cell_length_b 9.0832(5) _cell_length_c 11.5882(7) _cell_measurement_reflns_used 943 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.45 _cell_measurement_theta_min 3.27 _cell_volume 759.54(7) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0355 _diffrn_reflns_av_unetI/netI 0.0501 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 5698 _diffrn_reflns_point_group_measured_fraction_full 0.983 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 25.008 _diffrn_reflns_theta_max 25.008 _diffrn_reflns_theta_min 1.829 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.866 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6623 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0544 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.8883. The \l/2 correction factor is Not present. ; _exptl_crystal_colour Green _exptl_crystal_density_diffrn 2.074 _exptl_crystal_description Sheet _exptl_crystal_F_000 476 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_transmission_factor_max 0.7456 _exptl_transmission_factor_min 0.6623 _refine_diff_density_max 0.565 _refine_diff_density_min -0.529 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 238 _refine_ls_number_reflns 2630 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0506 _refine_ls_R_factor_gt 0.0374 _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^)+(0.0411P)^2^+0.6534P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0844 _refine_ls_wR_factor_ref 0.0929 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2080 _reflns_number_total 2630 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ce00391c2.cif _cod_data_source_block z20180412a_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7240344 _shelx_shelxl_version_number 2018/3 _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_max 0.847 _shelx_estimated_absorpt_t_min 0.501 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H,H) groups 2. Rigid bond restraints Cu1, O9 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 3.a Rotating group: O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B) 3.b Secondary CH2 refined with riding coordinates: C2(H2A,H2B), C3(H3A,H3B) 3.c Aromatic/amide H refined with riding coordinates: C8(H8), C10(H10), C12(H12) ; _shelx_res_file ; TITL z20180412a_0m_a.res in P-1 z20180412a_0m.res created by SHELXL-2018/3 at 21:39:05 on 06-Sep-2019 REM Old TITL Z20180412A_0m in P-1 REM SHELXT solution in P-1 REM R1 0.131, Rweak 0.004, Alpha 0.057, Orientation as input REM Formula found by SHELXT: C12 N6 O6 Cu2 CELL 0.71073 7.514 9.0832 11.5882 73.946 89.605 87.875 ZERR 2 0.0004 0.0005 0.0007 0.002 0.002 0.002 LATT 1 SFAC C H Cu N O UNIT 24 26 4 2 22 EQIV $1 1-X,1-Y,1-Z DELU 0.002 0.002 Cu1 O9 L.S. 4 0 0 PLAN 5 SIZE 0.28 0.12 0.06 TEMP 23 FREE Cu2 H9a_$1 HTAB BOND $H list 4 fmap 2 53 acta OMIT -3 50.02 REM REM REM WGHT 0.041100 0.653400 FVAR 0.46879 CU1 3 0.659163 0.613879 0.219658 11.00000 0.01687 0.02495 = 0.01699 -0.01264 0.00260 -0.00491 CU2 3 0.025329 0.164789 0.766837 11.00000 0.02643 0.02723 = 0.02233 -0.01563 0.01076 -0.01354 O1 5 0.918579 0.619689 0.250252 11.00000 0.01899 0.01907 = 0.02126 -0.00711 -0.00021 -0.00465 O2 5 1.137511 0.532283 0.382224 11.00000 0.01981 0.04358 = 0.02911 -0.01534 -0.00114 -0.01177 O3 5 0.687610 0.562528 0.068893 11.00000 0.02830 0.03021 = 0.01842 -0.01214 -0.00283 0.00208 O4 5 0.807413 0.417521 -0.038238 11.00000 0.03147 0.04822 = 0.01990 -0.02324 0.00185 -0.00109 O5 5 0.348531 0.005406 0.140246 11.00000 0.02650 0.03844 = 0.02427 -0.02115 0.00852 -0.01313 O6 5 0.119588 -0.008970 0.266703 11.00000 0.02514 0.03956 = 0.03203 -0.02526 0.01388 -0.01958 O7 5 0.171692 0.156248 0.630980 11.00000 0.02690 0.03497 = 0.02421 -0.01863 0.01521 -0.01784 O8 5 0.389118 0.318362 0.638561 11.00000 0.02324 0.03915 = 0.02219 -0.02066 0.00966 -0.01633 O9 5 0.690450 0.878673 0.115764 11.00000 0.02945 0.03206 = 0.02829 -0.00822 0.00381 0.00153 AFIX 7 H9A 2 0.776078 0.917234 0.147246 11.00000 -1.50000 H9B 2 0.592129 0.930593 0.120432 11.00000 -1.50000 AFIX 0 O10 5 0.404741 0.590454 0.213718 11.00000 0.01907 0.07707 = 0.02583 -0.02807 0.00038 -0.00592 AFIX 7 H10A 2 0.368729 0.622316 0.141329 11.00000 -1.50000 H10B 2 0.352592 0.642815 0.255336 11.00000 -1.50000 AFIX 0 O11 5 -0.089428 0.155966 0.917903 11.00000 0.03233 0.02930 = 0.02605 -0.01458 0.01083 -0.01198 AFIX 7 H11A 2 -0.186598 0.104836 0.925512 11.00000 -1.50000 H11B 2 -0.117768 0.247906 0.922373 11.00000 -1.50000 AFIX 0 N1 4 0.778073 0.346281 0.284740 11.00000 0.02009 0.02324 = 0.01357 -0.00952 0.00409 -0.00747 C1 1 0.999450 0.512549 0.333800 11.00000 0.01907 0.02699 = 0.01980 -0.01702 0.00913 -0.00823 C2 1 0.913950 0.359619 0.370247 11.00000 0.01906 0.02438 = 0.01623 -0.00528 -0.00136 -0.00352 AFIX 23 H2A 2 1.004860 0.279089 0.376614 11.00000 -1.20000 H2B 2 0.860154 0.345311 0.448731 11.00000 -1.20000 AFIX 0 C3 1 0.854812 0.331617 0.171824 11.00000 0.01771 0.02073 = 0.02812 -0.00948 0.00373 -0.00322 AFIX 23 H3A 2 0.838242 0.228263 0.166571 11.00000 -1.20000 H3B 2 0.981923 0.346333 0.172970 11.00000 -1.20000 AFIX 0 C4 1 0.774625 0.444663 0.060329 11.00000 0.01599 0.02879 = 0.02113 -0.01450 0.00696 -0.01045 C5 1 0.274596 0.030456 0.231143 11.00000 0.02154 0.02082 = 0.01750 -0.00455 0.00425 -0.00670 C6 1 0.311282 0.227504 0.592062 11.00000 0.01828 0.02474 = 0.01883 -0.00961 0.00068 -0.00072 C7 1 0.621575 0.263769 0.330345 11.00000 0.01986 0.01575 = 0.01724 -0.00608 0.00246 -0.00534 C8 1 0.530374 0.185533 0.262460 11.00000 0.02153 0.02147 = 0.01490 -0.00992 0.00643 -0.00626 AFIX 43 H8 2 0.574485 0.182069 0.188039 11.00000 -1.20000 AFIX 0 C9 1 0.373107 0.112299 0.305553 11.00000 0.01977 0.01615 = 0.01713 -0.00763 0.00144 -0.00436 C10 1 0.305135 0.118234 0.415343 11.00000 0.01758 0.02032 = 0.01476 -0.00596 0.00512 -0.00564 AFIX 43 H10 2 0.203463 0.065854 0.445794 11.00000 -1.20000 AFIX 0 C11 1 0.391147 0.203962 0.480023 11.00000 0.01665 0.02265 = 0.01289 -0.00738 0.00195 -0.00363 C12 1 0.547195 0.275364 0.437013 11.00000 0.02016 0.02225 = 0.02021 -0.01355 0.00054 -0.00554 AFIX 43 H12 2 0.603148 0.332289 0.480743 11.00000 -1.20000 AFIX 0 HKLF 4 REM z20180412a_0m_a.res in P-1 REM wR2 = 0.0929, GooF = S = 1.044, Restrained GooF = 1.045 for all data REM R1 = 0.0374 for 2080 Fo > 4sig(Fo) and 0.0506 for all 2630 data REM 238 parameters refined using 1 restraints END WGHT 0.0411 0.6533 REM Instructions for potential hydrogen bonds HTAB O9 O7_$1 HTAB O9 O11_$1 EQIV $3 x, y+1, z HTAB O9 O5_$3 EQIV $4 -x+1, -y+1, -z HTAB O10 O4_$4 EQIV $5 x-1, y, z HTAB O10 O2_$5 EQIV $2 -x, -y, -z+1 HTAB O11 O5_$2 EQIV $6 x-1, y, z+1 HTAB O11 O4_$6 EQIV $7 -x+2, -y+1, -z+1 HTAB C2 O2_$7 REM Highest difference peak 0.565, deepest hole -0.529, 1-sigma level 0.104 Q1 1 0.6757 0.9140 0.0243 11.00000 0.05 0.57 Q2 1 0.3381 0.5674 0.2814 11.00000 0.05 0.53 Q3 1 0.3538 0.5469 0.1672 11.00000 0.05 0.53 Q4 1 0.0858 -0.0850 0.2331 11.00000 0.05 0.45 Q5 1 0.6915 0.2931 0.3101 11.00000 0.05 0.45 ; _shelx_res_checksum 71866 _shelx_hkl_file ; -1 0 0 56.89 2.70 -2 0 0 14.30 2.30 -2 0 0 16.40 2.20 -3 0 0 1939.91 29.30 -3 0 0 1972.60 30.00 -3 0 0 1980.70 25.90 -3 0 0 1955.80 25.00 -4 0 0 411.96 15.70 -4 0 0 376.86 13.50 -4 0 0 391.06 9.90 -4 0 0 396.26 9.80 -4 0 0 381.06 13.40 -5 0 0 14.20 4.30 -5 0 0 19.00 4.30 -6 0 0 352.06 19.00 -6 0 0 394.66 15.90 -7 0 0 15.10 4.60 -7 0 0 12.30 5.60 -8 0 0 8.40 5.90 -9 0 0 55.89 7.50 -9 0 0 42.30 11.30 -9 1 0 8.20 7.10 -8 1 0 9.50 6.40 -8 1 0 49.30 9.50 -7 1 0 466.85 21.00 -7 1 0 424.76 12.30 -7 1 0 435.86 24.90 -6 1 0 55.49 9.90 -6 1 0 36.30 7.10 -6 1 0 53.79 6.60 -5 1 0 90.09 10.30 -5 1 0 88.19 7.10 -5 1 0 86.19 11.60 4 -1 0 1776.42 36.60 -4 1 0 1790.92 35.10 -4 1 0 1753.92 31.30 -4 1 0 1748.13 38.00 -4 1 0 1755.22 35.00 3 -1 0 20.00 4.30 -3 1 0 13.30 3.10 -3 1 0 10.80 3.20 2 -1 0 222.28 9.40 -2 1 0 220.98 8.60 1 -1 0 862.61 15.90 0 -1 0 278.17 6.20 -3 -1 0 2.40 1.10 -3 -1 0 1.70 1.00 -4 -1 0 356.06 9.70 -4 -1 0 346.97 13.10 -4 -1 0 332.97 9.50 -5 -1 0 38.30 4.50 -5 -1 0 38.80 4.40 -5 -1 0 33.50 5.80 -6 -1 0 210.68 9.00 -6 -1 0 195.58 13.40 -6 -1 0 206.98 8.80 -7 -1 0 29.40 7.40 -7 -1 0 25.70 3.90 -8 -1 0 2.90 4.10 -9 -1 0 92.59 15.60 -9 2 0 20.90 11.60 -9 2 0 4.70 6.40 -8 2 0 268.27 13.30 -8 2 0 259.77 18.80 -8 2 0 235.28 21.30 -7 2 0 2.60 4.80 -7 2 0 0.00 2.90 -7 2 0 0.40 3.40 -6 2 0 64.19 11.90 -6 2 0 67.89 10.50 -6 2 0 52.79 8.20 -5 2 0 72.49 8.70 -5 2 0 50.19 8.90 -5 2 0 66.29 9.20 4 -2 0 384.16 17.10 -4 2 0 399.36 16.40 -4 2 0 407.46 19.40 3 -2 0 41.80 6.40 3 -2 0 25.70 5.30 -3 2 0 31.00 5.00 2 -2 0 2.00 2.00 2 -2 0 5.90 2.40 -2 2 0 7.50 2.70 -2 2 0 4.40 2.00 1 -2 0 382.96 11.60 1 -2 0 394.66 12.50 0 -2 0 1.80 1.10 0 -2 0 1.20 0.90 -3 -2 0 8.50 1.80 -4 -2 0 54.99 4.80 -5 -2 0 681.83 19.60 -6 -2 0 27.50 5.70 -7 -2 0 9.20 4.70 -8 -2 0 289.87 19.50 -9 -2 0 4.50 5.30 -9 3 0 3.90 6.90 -9 3 0 17.50 9.70 -8 3 0 35.70 9.20 -8 3 0 39.60 11.40 -8 3 0 58.79 10.20 -7 3 0 0.30 5.00 -7 3 0 0.50 3.70 -7 3 0 0.10 4.00 -6 3 0 37.90 7.40 -6 3 0 59.19 11.90 -6 3 0 42.20 9.30 -5 3 0 343.07 17.80 -5 3 0 343.87 21.10 -5 3 0 348.77 19.60 4 -3 0 2.00 2.50 4 -3 0 1.30 2.40 -4 3 0 2.90 2.80 -4 3 0 2.10 2.90 3 -3 0 11.50 3.80 3 -3 0 14.00 4.10 -3 3 0 13.10 4.00 2 -3 0 2253.87 41.40 2 -3 0 2242.28 39.70 -2 3 0 2236.48 40.00 -2 3 0 2316.47 40.30 1 -3 0 96.29 6.60 1 -3 0 93.39 6.90 0 -3 0 85.09 5.10 0 -3 0 88.79 5.80 -3 -3 0 72.39 3.50 -4 -3 0 2226.28 29.40 -5 -3 0 1.60 1.80 -6 -3 0 42.70 6.60 -7 -3 0 481.55 20.10 -8 -3 0 23.60 7.80 -9 -3 0 2.20 4.60 -8 4 0 1.50 5.50 -8 4 0 4.50 5.80 -8 4 0 7.40 6.10 -7 4 0 -4.20 4.50 -7 4 0 -3.60 4.50 -7 4 0 -1.50 2.50 -6 4 0 140.39 16.00 -6 4 0 144.89 17.30 -6 4 0 160.78 20.20 -5 4 0 3.10 4.10 -5 4 0 -2.20 2.80 -5 4 0 2.10 4.80 4 -4 0 56.59 10.10 4 -4 0 66.99 10.60 -4 4 0 60.39 9.70 -4 4 0 37.70 8.60 3 -4 0 494.25 21.40 -3 4 0 495.55 20.90 2 -4 0 4.60 2.80 2 -4 0 1.70 2.00 -2 4 0 1.60 1.90 -2 4 0 4.00 3.20 1 -4 0 82.29 6.90 1 -4 0 74.69 8.90 1 -4 0 91.69 7.80 0 -4 0 1399.66 24.40 0 -4 0 1354.16 27.10 0 -4 0 1344.97 29.50 -1 -4 0 3.60 2.10 -2 -4 0 12.30 2.80 -3 -4 0 302.97 8.70 -4 -4 0 289.97 8.60 -4 -4 0 292.07 9.10 -5 -4 0 3.00 1.90 -6 -4 0 5.60 2.80 -7 -4 0 466.55 18.10 -8 -4 0 100.79 11.70 -9 -4 0 1.60 3.70 -8 5 0 14.80 9.00 -8 5 0 4.10 4.60 -7 5 0 111.59 14.50 -7 5 0 137.09 19.20 -6 5 0 7.30 6.30 -6 5 0 8.10 4.90 5 -5 0 2.00 3.60 -5 5 0 -0.20 4.00 -5 5 0 1.40 3.40 4 -5 0 71.19 11.10 4 -5 0 71.99 10.80 -4 5 0 100.89 13.80 -4 5 0 67.29 11.30 3 -5 0 29.60 7.10 3 -5 0 17.60 6.10 3 -5 0 22.70 5.80 -3 5 0 20.80 6.10 2 -5 0 2.50 2.50 2 -5 0 9.80 4.10 2 -5 0 7.10 3.80 -2 5 0 -1.70 2.00 -2 5 0 9.80 4.40 1 -5 0 109.79 9.30 1 -5 0 66.69 7.80 1 -5 0 98.09 11.50 -1 5 0 85.79 9.80 0 -5 0 870.31 19.10 0 -5 0 841.12 22.80 0 -5 0 902.61 20.20 0 -5 0 865.21 25.70 -1 -5 0 127.19 8.80 -2 -5 0 4.60 2.40 -3 -5 0 652.13 16.00 -3 -5 0 629.64 15.70 -3 -5 0 659.73 15.90 -4 -5 0 3.40 1.90 -4 -5 0 3.30 1.80 -5 -5 0 12.80 3.00 -6 -5 0 407.66 13.20 -7 -5 0 9.80 3.40 -8 -5 0 16.70 5.40 -8 6 0 -1.10 7.30 -8 6 0 4.40 5.20 -7 6 0 15.00 9.00 -7 6 0 27.00 9.10 -6 6 0 6.80 5.70 -6 6 0 8.00 7.90 5 -6 0 -3.90 3.60 -5 6 0 -3.50 3.00 4 -6 0 158.18 18.10 4 -6 0 146.49 16.50 -4 6 0 164.08 17.70 3 -6 0 10.90 6.00 3 -6 0 10.20 5.40 3 -6 0 9.70 4.70 -3 6 0 6.90 4.70 2 -6 0 82.09 10.30 2 -6 0 108.39 14.50 2 -6 0 105.49 13.80 1 -6 0 1062.69 28.40 1 -6 0 1083.39 31.80 1 -6 0 1082.29 34.50 0 -6 0 253.27 13.30 0 -6 0 207.28 13.90 0 -6 0 233.78 10.60 -1 -6 0 240.18 13.70 -2 -6 0 647.74 20.90 -3 -6 0 3.20 2.60 -4 -6 0 8.60 2.90 -5 -6 0 227.48 10.00 -6 -6 0 0.50 2.10 -7 -6 0 24.10 4.70 -8 -6 0 174.48 10.00 -7 7 0 5.80 5.40 -6 7 0 16.40 7.70 5 -7 0 169.68 19.80 -5 7 0 176.08 20.70 4 -7 0 3.60 4.60 4 -7 0 8.70 6.00 3 -7 0 0.00 2.90 3 -7 0 9.40 5.70 3 -7 0 6.10 4.90 2 -7 0 72.69 11.80 2 -7 0 82.39 14.00 2 -7 0 69.19 10.00 1 -7 0 47.30 10.00 1 -7 0 51.19 9.60 1 -7 0 41.30 7.30 0 -7 0 121.19 14.30 0 -7 0 95.99 6.90 -1 -7 0 245.48 15.30 -2 -7 0 6.80 4.00 -3 -7 0 -0.80 2.50 -4 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7.30 1 -9 -11 -3.00 5.50 1 -9 -11 -0.40 5.30 0 -9 -11 149.29 22.80 0 -9 -11 118.69 8.60 0 -9 -11 117.79 16.70 -1 -9 -11 26.50 7.80 -1 -9 -11 5.00 7.10 -2 -9 -11 48.30 12.30 -2 -9 -11 42.40 7.30 -3 -9 -11 248.58 22.20 0 -10 -11 7.30 8.00 -1 -10 -11 167.28 24.50 -1 -4 12 40.40 11.80 0 -4 12 11.60 6.10 1 -4 12 4.00 6.70 -3 -3 12 17.50 7.40 -2 -3 12 103.69 15.40 -1 -3 12 4.90 5.90 0 -3 12 7.00 7.30 1 -3 12 5.20 7.60 2 -3 12 11.60 8.30 -3 3 -12 -2.40 5.20 -4 -2 12 7.00 6.90 -3 -2 12 2.90 6.00 -2 -2 12 189.38 20.50 -1 -2 12 105.69 17.70 0 -2 12 46.30 13.30 1 -2 12 35.70 10.80 -2 2 -12 13.50 7.80 -3 2 -12 -0.50 5.70 -4 2 -12 157.28 19.80 -5 -1 12 7.90 6.90 -3 -1 12 201.88 21.00 -2 -1 12 61.69 13.40 -1 -1 12 1.80 5.50 0 -1 12 263.17 27.40 -1 1 -12 46.40 11.90 1 -1 12 24.70 9.40 -2 1 -12 7.70 5.80 -3 1 -12 2.70 5.20 -3 1 -12 5.70 6.80 -4 1 -12 2.70 5.50 -4 1 -12 -2.40 6.50 -5 0 12 8.10 7.30 -4 0 12 285.57 22.50 -3 0 12 2.50 5.70 -2 0 12 92.79 16.40 -1 0 12 129.79 18.50 0 0 -12 10.70 6.90 0 0 12 9.20 6.40 -1 0 -12 5.30 5.80 -2 0 -12 22.30 8.90 -2 0 -12 43.00 10.70 -3 0 -12 1.40 5.30 -3 0 -12 1.90 4.70 -4 0 -12 17.10 7.00 -4 0 -12 10.80 7.70 -5 0 -12 -14.20 4.40 -5 1 12 148.39 19.70 -4 1 12 111.39 17.30 -3 1 12 10.20 7.00 -2 1 12 62.99 13.60 1 -1 -12 279.17 22.90 -1 1 12 258.87 26.30 0 -1 -12 5.00 5.70 -1 -1 -12 14.90 7.40 -1 -1 -12 18.30 7.50 -2 -1 -12 438.96 28.80 -2 -1 -12 442.46 26.30 -3 -1 -12 52.79 12.00 -3 -1 -12 44.40 10.30 -4 -1 -12 8.60 5.70 -4 -1 -12 0.20 7.40 -4 -1 -12 8.20 6.70 -5 -1 -12 76.09 17.80 -5 -1 -12 77.39 12.00 -5 2 12 153.88 20.40 -4 2 12 48.90 11.80 -3 2 12 5.20 6.60 2 -2 -12 423.66 28.60 -2 2 12 402.46 27.40 1 -2 -12 63.19 12.80 -1 2 12 82.39 15.10 0 -2 -12 5.60 5.30 0 -2 -12 0.80 4.90 -1 -2 -12 119.79 18.30 -1 -2 -12 95.59 14.90 -2 -2 -12 -1.10 4.10 -2 -2 -12 5.10 4.90 -3 -2 -12 8.90 5.40 -3 -2 -12 1.00 6.40 -3 -2 -12 10.90 7.40 -4 -2 -12 76.19 14.70 -4 -2 -12 52.39 14.00 -4 -2 -12 97.19 13.00 -5 -2 -12 -7.90 5.60 -5 -2 -12 -0.70 4.00 -5 3 12 32.20 10.30 -4 3 12 25.60 10.50 -3 3 12 242.48 25.00 2 -3 -12 8.10 6.60 -2 3 12 -2.50 5.40 1 -3 -12 7.30 6.50 1 -3 -12 8.00 5.70 0 -3 -12 189.18 20.90 0 -3 -12 124.79 18.00 -1 -3 -12 13.50 6.90 -1 -3 -12 5.90 5.30 -2 -3 -12 14.80 7.40 -2 -3 -12 -1.90 5.50 -2 -3 -12 6.30 4.70 -3 -3 -12 253.67 20.70 -3 -3 -12 271.87 29.60 -3 -3 -12 245.38 17.30 -4 -3 -12 108.99 15.60 -4 -3 -12 77.99 10.10 -4 -3 -12 81.99 17.00 -5 -3 -12 3.70 6.60 -5 4 12 13.30 8.50 -4 4 12 55.69 13.30 3 -4 -12 180.28 23.00 -3 4 12 111.79 18.80 2 -4 -12 75.29 13.90 1 -4 -12 96.49 16.70 1 -4 -12 88.49 15.50 0 -4 -12 393.66 24.20 0 -4 -12 367.36 26.50 -1 -4 -12 17.20 6.30 -1 -4 -12 17.30 8.40 -1 -4 -12 22.80 8.30 -2 -4 -12 22.90 8.60 -2 -4 -12 20.30 9.40 -2 -4 -12 5.20 5.50 -3 -4 -12 381.86 18.00 -3 -4 -12 405.76 25.30 -3 -4 -12 385.66 28.70 -4 -4 -12 6.00 6.80 -4 -4 -12 9.30 6.10 -5 -4 -12 0.80 5.90 -5 5 12 56.59 14.80 4 -5 -12 213.38 25.20 -4 5 12 221.68 26.20 3 -5 -12 16.30 8.50 2 -5 -12 20.30 8.10 2 -5 -12 12.20 7.00 1 -5 -12 705.23 33.50 1 -5 -12 659.23 35.70 0 -5 -12 29.60 10.90 0 -5 -12 27.40 8.30 0 -5 -12 23.20 8.70 -1 -5 -12 7.10 6.90 -1 -5 -12 -1.20 3.70 -1 -5 -12 -0.30 4.90 -2 -5 -12 178.88 20.10 -2 -5 -12 162.68 12.60 -2 -5 -12 192.68 24.40 -3 -5 -12 1.80 5.40 -3 -5 -12 -4.10 1.90 -3 -5 -12 -0.40 4.50 -4 -5 -12 4.10 6.60 -4 -5 -12 12.40 6.70 -5 -5 -12 126.09 19.70 4 -6 -12 7.40 6.80 3 -6 -12 12.60 6.80 2 -6 -12 459.95 27.80 2 -6 -12 429.66 29.50 1 -6 -12 4.50 5.40 1 -6 -12 3.00 4.10 0 -6 -12 1.20 4.80 0 -6 -12 -6.80 4.70 0 -6 -12 1.20 4.60 -1 -6 -12 245.68 28.40 -1 -6 -12 263.07 16.70 -1 -6 -12 223.28 18.70 -2 -6 -12 14.50 4.30 -2 -6 -12 20.00 9.30 -2 -6 -12 17.50 6.80 -3 -6 -12 88.49 16.80 -3 -6 -12 87.59 13.00 -4 -6 -12 17.30 8.80 -4 -6 -12 33.10 7.00 -5 -6 -12 79.19 16.70 4 -7 -12 10.10 6.90 3 -7 -12 13.60 7.30 2 -7 -12 55.89 13.20 2 -7 -12 56.89 11.40 1 -7 -12 40.60 8.60 1 -7 -12 42.40 11.60 0 -7 -12 7.00 7.00 0 -7 -12 0.30 5.10 0 -7 -12 20.00 7.10 -1 -7 -12 158.78 17.90 -1 -7 -12 204.58 25.90 -1 -7 -12 168.48 11.80 -2 -7 -12 71.29 15.60 -2 -7 -12 68.49 11.50 -3 -7 -12 9.40 5.20 -3 -7 -12 11.60 7.80 -4 -7 -12 141.39 20.80 -4 -7 -12 164.48 9.90 3 -8 -12 88.59 18.30 3 -8 -12 95.99 16.20 2 -8 -12 70.89 12.90 2 -8 -12 53.59 13.70 1 -8 -12 6.20 6.40 1 -8 -12 1.00 7.20 1 -8 -12 9.70 5.20 0 -8 -12 131.99 14.00 0 -8 -12 140.49 18.60 0 -8 -12 111.59 18.90 -1 -8 -12 11.10 7.80 -1 -8 -12 5.40 5.30 -2 -8 -12 13.80 8.50 -2 -8 -12 9.50 6.20 -3 -8 -12 245.88 28.20 -3 -8 -12 265.97 16.70 1 -9 -12 123.09 21.50 1 -9 -12 179.28 15.10 0 -9 -12 3.90 7.60 0 -9 -12 4.10 3.60 -1 -9 -12 -1.60 6.00 -2 -9 -12 211.58 26.50 -2 -2 13 61.99 13.30 -1 -2 13 -7.40 6.30 0 -2 13 17.80 8.10 1 -2 13 54.99 14.80 -2 2 -13 12.20 8.10 -3 -1 13 4.30 6.80 -2 -1 13 71.59 15.00 -1 -1 13 53.29 13.80 0 -1 13 19.00 8.60 -1 1 -13 45.80 12.00 -2 1 -13 20.70 9.00 -3 1 -13 18.60 8.90 -4 0 13 7.10 7.00 -3 0 13 81.59 15.80 -2 0 13 2.00 5.70 -1 0 13 156.68 21.90 0 0 -13 92.79 15.90 0 0 13 102.39 17.00 -1 0 -13 4.70 5.70 -2 0 -13 79.59 15.20 -3 0 -13 118.99 18.90 -3 0 -13 105.59 17.00 -4 0 -13 13.30 6.60 -4 1 13 112.09 18.00 -3 1 13 1.60 6.50 -2 1 13 179.18 23.30 1 -1 -13 109.99 18.00 -1 1 13 98.89 16.80 0 -1 -13 17.90 8.30 -1 -1 -13 182.28 21.90 -2 -1 -13 9.90 6.80 -2 -1 -13 9.20 7.30 -3 -1 -13 47.70 11.20 -3 -1 -13 49.80 12.50 -4 -1 -13 150.28 18.50 -4 2 13 45.10 12.30 -3 2 13 83.39 16.80 -2 2 13 -0.40 5.50 1 -2 -13 298.97 24.90 0 -2 -13 15.50 8.40 -1 -2 -13 39.10 11.30 -1 -2 -13 74.99 14.50 -2 -2 -13 136.89 17.60 -2 -2 -13 154.68 21.30 -3 -2 -13 28.90 9.60 -3 -2 -13 29.30 8.80 -4 -2 -13 45.90 14.90 -4 -2 -13 32.10 15.10 -4 -2 -13 53.09 10.70 -4 3 13 2.80 7.00 -3 3 13 42.00 12.60 2 -3 -13 147.19 20.40 -2 3 13 235.28 28.20 1 -3 -13 2.50 5.80 0 -3 -13 122.29 18.90 0 -3 -13 84.79 15.00 -1 -3 -13 113.99 17.60 -1 -3 -13 144.89 18.90 -2 -3 -13 10.70 6.10 -2 -3 -13 -2.20 5.50 -3 -3 -13 22.80 11.80 -3 -3 -13 38.90 11.40 -3 -3 -13 25.00 8.30 -4 -3 -13 3.00 4.90 -4 -3 -13 15.80 9.90 -4 4 13 57.69 14.30 3 -4 -13 47.60 12.50 -3 4 13 35.00 11.50 2 -4 -13 5.50 6.70 1 -4 -13 373.46 26.30 1 -4 -13 318.07 26.90 0 -4 -13 47.50 11.30 0 -4 -13 39.50 12.20 -1 -4 -13 21.90 8.60 -1 -4 -13 9.60 5.90 -2 -4 -13 234.08 24.30 -2 -4 -13 159.88 17.00 -2 -4 -13 157.78 22.50 -3 -4 -13 40.30 7.90 -3 -4 -13 32.30 9.90 -3 -4 -13 30.80 11.60 -4 -4 -13 80.39 17.70 -4 5 13 -0.20 7.70 3 -5 -13 38.70 11.70 2 -5 -13 31.60 10.90 1 -5 -13 -3.60 6.30 1 -5 -13 0.90 4.50 0 -5 -13 113.49 18.30 0 -5 -13 117.99 16.30 -1 -5 -13 52.39 14.40 -1 -5 -13 43.90 12.00 -1 -5 -13 42.30 9.20 -2 -5 -13 -4.00 4.30 -2 -5 -13 -1.00 5.80 -2 -5 -13 5.10 4.60 -3 -5 -13 214.48 21.60 -3 -5 -13 202.68 11.30 -3 -5 -13 243.68 28.50 -4 -5 -13 -3.10 7.20 3 -6 -13 6.80 5.90 2 -6 -13 15.00 7.90 2 -6 -13 22.00 10.70 1 -6 -13 510.45 32.30 1 -6 -13 453.85 26.90 0 -6 -13 0.80 5.70 0 -6 -13 10.30 5.40 -1 -6 -13 84.19 18.20 -1 -6 -13 79.79 14.30 -1 -6 -13 71.99 11.60 -2 -6 -13 69.69 12.60 -2 -6 -13 40.10 13.30 -2 -6 -13 67.89 8.30 -3 -6 -13 6.00 7.00 -4 -6 -13 40.70 12.30 3 -7 -13 81.69 15.90 2 -7 -13 107.29 15.90 2 -7 -13 111.69 19.20 1 -7 -13 -0.80 6.30 1 -7 -13 -1.90 3.80 0 -7 -13 59.09 15.30 0 -7 -13 37.10 10.20 0 -7 -13 64.39 13.90 -1 -7 -13 38.00 7.60 -1 -7 -13 31.20 11.80 -1 -7 -13 22.60 8.40 -2 -7 -13 34.80 12.70 -3 -7 -13 181.78 25.70 1 -8 -13 -3.10 5.90 0 -8 -13 11.40 5.50 0 -8 -13 1.90 6.90 -1 -8 -13 144.39 23.50 -2 -8 -13 8.40 7.60 0 -1 14 73.09 16.30 -2 0 14 27.60 10.60 -1 0 14 52.99 14.20 0 0 -14 28.50 9.80 0 0 14 50.19 14.00 -1 0 -14 12.70 7.20 -2 0 -14 13.40 7.10 -3 1 14 -0.80 7.00 -2 1 14 1.60 7.30 -1 1 14 255.97 28.00 0 -1 -14 16.30 7.90 -1 -1 -14 21.40 9.30 -2 -1 -14 236.38 25.10 -2 -1 -14 136.29 21.90 -3 -1 -14 14.40 7.10 -3 2 14 11.50 9.40 -2 2 14 279.37 30.10 1 -2 -14 3.70 6.90 0 -2 -14 23.00 10.40 -1 -2 -14 112.99 19.00 -1 -2 -14 116.69 18.50 -2 -2 -14 -3.70 6.30 -2 -2 -14 -4.40 4.90 -3 -2 -14 8.60 5.90 -3 3 14 16.60 10.10 2 -3 -14 18.30 9.60 1 -3 -14 12.90 7.90 0 -3 -14 52.29 18.30 0 -3 -14 99.79 16.40 -1 -3 -14 60.29 12.80 -1 -3 -14 48.50 13.40 -2 -3 -14 5.50 5.50 -2 -3 -14 6.90 6.30 -3 -3 -14 58.99 11.30 3 -4 -14 28.20 10.90 2 -4 -14 27.50 9.90 1 -4 -14 -3.40 5.10 0 -4 -14 277.07 29.10 0 -4 -14 313.37 24.10 -1 -4 -14 22.80 9.60 -1 -4 -14 15.30 7.00 -2 -4 -14 -2.20 5.90 -2 -4 -14 -5.50 5.50 -3 -4 -14 97.79 19.50 -3 -4 -14 91.89 12.30 2 -5 -14 11.80 7.30 1 -5 -14 207.48 26.90 1 -5 -14 192.78 22.30 0 -5 -14 11.50 6.80 0 -5 -14 12.40 9.20 -1 -5 -14 23.30 11.00 -1 -5 -14 11.80 6.60 -2 -5 -14 132.59 14.90 -2 -5 -14 146.99 22.10 -3 -5 -14 26.00 11.00 -3 -5 -14 32.00 6.60 2 -6 -14 65.39 13.20 1 -6 -14 14.10 9.40 1 -6 -14 6.10 6.00 0 -6 -14 3.30 4.00 0 -6 -14 -0.20 6.60 -1 -6 -14 24.10 12.40 -1 -6 -14 7.40 7.10 -2 -6 -14 50.59 15.30 -2 -6 -14 81.89 9.60 0 -7 -14 26.10 9.40 -1 -7 -14 64.09 17.00 -1 -7 -14 95.09 11.40 0 -3 -15 28.50 10.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 96712 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 0.65916(6) 0.61388(6) 0.21966(5) 0.01814(17) Uani 1 1 d . U . . . Cu2 Cu 0.02533(7) 0.16479(6) 0.76684(5) 0.02330(18) Uani 1 1 d . . . . . O1 O 0.9186(4) 0.6197(3) 0.2503(3) 0.0194(7) Uani 1 1 d . . . . . O2 O 1.1375(4) 0.5323(4) 0.3822(3) 0.0295(8) Uani 1 1 d . . . . . O3 O 0.6876(4) 0.5625(3) 0.0689(3) 0.0246(7) Uani 1 1 d . . . . . O4 O 0.8074(4) 0.4175(4) -0.0382(3) 0.0305(8) Uani 1 1 d . . . . . O5 O 0.3485(4) 0.0054(4) 0.1402(3) 0.0270(7) Uani 1 1 d . . . . . O6 O 0.1196(4) -0.0090(4) 0.2667(3) 0.0288(8) Uani 1 1 d . . . . . O7 O 0.1717(4) 0.1562(4) 0.6310(3) 0.0262(7) Uani 1 1 d . . . . . O8 O 0.3891(4) 0.3184(4) 0.6386(3) 0.0254(7) Uani 1 1 d . . . . . O9 O 0.6905(4) 0.8787(4) 0.1158(3) 0.0300(7) Uani 1 1 d . U . . . H9A H 0.776078 0.917234 0.147246 0.045 Uiso 1 1 d GR . . . . H9B H 0.592129 0.930593 0.120432 0.045 Uiso 1 1 d GR . . . . O10 O 0.4047(4) 0.5905(4) 0.2137(3) 0.0378(9) Uani 1 1 d . . . . . H10A H 0.368729 0.622316 0.141329 0.057 Uiso 1 1 d GR . . . . H10B H 0.352592 0.642815 0.255336 0.057 Uiso 1 1 d GR . . . . O11 O -0.0894(4) 0.1560(4) 0.9179(3) 0.0276(7) Uani 1 1 d . . . . . H11A H -0.186598 0.104836 0.925512 0.041 Uiso 1 1 d GR . . . . H11B H -0.117768 0.247906 0.922373 0.041 Uiso 1 1 d GR . . . . N1 N 0.7781(4) 0.3463(4) 0.2847(3) 0.0179(8) Uani 1 1 d . . . . . C1 C 0.9995(5) 0.5125(5) 0.3338(4) 0.0197(10) Uani 1 1 d . . . . . C2 C 0.9139(6) 0.3596(5) 0.3702(4) 0.0199(10) Uani 1 1 d . . . . . H2A H 1.004860 0.279089 0.376614 0.024 Uiso 1 1 calc R . . . . H2B H 0.860154 0.345311 0.448731 0.024 Uiso 1 1 calc R . . . . C3 C 0.8548(6) 0.3316(5) 0.1718(4) 0.0216(10) Uani 1 1 d . . . . . H3A H 0.838242 0.228263 0.166571 0.026 Uiso 1 1 calc R . . . . H3B H 0.981923 0.346333 0.172970 0.026 Uiso 1 1 calc R . . . . C4 C 0.7746(5) 0.4447(5) 0.0603(4) 0.0202(10) Uani 1 1 d . . . . . C5 C 0.2746(6) 0.0305(5) 0.2311(4) 0.0200(10) Uani 1 1 d . . . . . C6 C 0.3113(5) 0.2275(5) 0.5921(4) 0.0199(10) Uani 1 1 d . . . . . C7 C 0.6216(5) 0.2638(5) 0.3303(4) 0.0172(9) Uani 1 1 d . . . . . C8 C 0.5304(5) 0.1855(5) 0.2625(4) 0.0182(9) Uani 1 1 d . . . . . H8 H 0.574485 0.182069 0.188039 0.022 Uiso 1 1 calc R . . . . C9 C 0.3731(5) 0.1123(5) 0.3056(4) 0.0170(9) Uani 1 1 d . . . . . C10 C 0.3051(5) 0.1182(5) 0.4153(4) 0.0172(9) Uani 1 1 d . . . . . H10 H 0.203463 0.065854 0.445794 0.021 Uiso 1 1 calc R . . . . C11 C 0.3911(5) 0.2040(5) 0.4800(4) 0.0168(9) Uani 1 1 d . . . . . C12 C 0.5472(5) 0.2754(5) 0.4370(4) 0.0192(10) Uani 1 1 d . . . . . H12 H 0.603148 0.332289 0.480743 0.023 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0169(3) 0.0249(3) 0.0170(3) -0.0126(2) 0.0026(2) -0.0049(2) Cu2 0.0264(3) 0.0272(3) 0.0223(3) -0.0156(3) 0.0108(2) -0.0135(2) O1 0.0190(15) 0.0191(16) 0.0213(17) -0.0071(14) -0.0002(13) -0.0046(13) O2 0.0198(16) 0.044(2) 0.0291(19) -0.0153(16) -0.0011(14) -0.0118(15) O3 0.0283(17) 0.0302(18) 0.0184(18) -0.0121(15) -0.0028(13) 0.0021(14) O4 0.0315(18) 0.048(2) 0.0199(18) -0.0232(16) 0.0018(14) -0.0011(16) O5 0.0265(17) 0.0384(19) 0.0243(18) -0.0212(16) 0.0085(14) -0.0131(15) O6 0.0251(17) 0.0396(19) 0.0320(19) -0.0253(16) 0.0139(14) -0.0196(15) O7 0.0269(17) 0.0350(19) 0.0242(18) -0.0186(15) 0.0152(14) -0.0178(15) O8 0.0232(16) 0.0391(19) 0.0222(18) -0.0207(15) 0.0097(13) -0.0163(14) O9 0.0295(17) 0.0321(15) 0.028(2) -0.0082(14) 0.0038(15) 0.0015(15) O10 0.0191(17) 0.077(3) 0.026(2) -0.028(2) 0.0004(14) -0.0059(17) O11 0.0323(18) 0.0293(18) 0.0260(19) -0.0146(15) 0.0108(14) -0.0120(15) N1 0.0201(18) 0.023(2) 0.0136(19) -0.0095(16) 0.0041(15) -0.0075(16) C1 0.019(2) 0.027(2) 0.020(2) -0.017(2) 0.0091(19) -0.0082(19) C2 0.019(2) 0.024(2) 0.016(2) -0.005(2) -0.0014(18) -0.0035(19) C3 0.018(2) 0.021(2) 0.028(3) -0.009(2) 0.0037(19) -0.0032(18) C4 0.016(2) 0.029(3) 0.021(3) -0.014(2) 0.0070(18) -0.0104(19) C5 0.022(2) 0.021(2) 0.017(2) -0.005(2) 0.0043(19) -0.0067(19) C6 0.018(2) 0.025(2) 0.019(2) -0.010(2) 0.0007(19) -0.0007(19) C7 0.020(2) 0.016(2) 0.017(2) -0.0061(19) 0.0025(18) -0.0053(18) C8 0.022(2) 0.021(2) 0.015(2) -0.0099(19) 0.0064(18) -0.0063(19) C9 0.020(2) 0.016(2) 0.017(2) -0.0076(19) 0.0014(18) -0.0044(18) C10 0.018(2) 0.020(2) 0.015(2) -0.0060(19) 0.0051(17) -0.0056(18) C11 0.017(2) 0.023(2) 0.013(2) -0.0074(19) 0.0020(17) -0.0036(18) C12 0.020(2) 0.022(2) 0.020(2) -0.014(2) 0.0005(18) -0.0055(18) 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' Cu Cu 0.3201 1.2651 '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' 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 Cu1 O9 83.54(11) . . ? O1 Cu1 N1 72.33(11) . . ? O3 Cu1 O1 95.28(12) . . ? O3 Cu1 O9 89.56(12) . . ? O3 Cu1 N1 77.46(12) . . ? O8 Cu1 O1 89.15(12) 2_666 . ? O8 Cu1 O3 173.70(13) 2_666 . ? O8 Cu1 O9 86.49(12) 2_666 . ? O8 Cu1 O10 85.73(13) 2_666 . ? O8 Cu1 N1 108.22(13) 2_666 . ? O9 Cu1 N1 151.16(11) . . ? O10 Cu1 O1 171.72(14) . . ? O10 Cu1 O3 90.35(13) . . ? O10 Cu1 O9 102.60(14) . . ? O10 Cu1 N1 103.12(14) . . ? O1 Cu2 H9A 95.6(5) 2_666 2_666 ? O6 Cu2 O1 152.18(14) 2_556 2_666 ? O6 Cu2 H9A 112.1(5) 2_556 2_666 ? O7 Cu2 O1 92.29(13) . 2_666 ? O7 Cu2 O6 88.43(12) . 2_556 ? O7 Cu2 H9A 83.60(14) . 2_666 ? O11 Cu2 O1 89.59(12) . 2_666 ? O11 Cu2 O6 94.09(13) . 2_556 ? O11 Cu2 O7 170.85(14) . . ? O11 Cu2 H9A 87.31(14) . 2_666 ? Cu2 O1 Cu1 107.56(13) 2_666 . ? C1 O1 Cu1 121.2(3) . . ? C1 O1 Cu2 118.6(2) . 2_666 ? C4 O3 Cu1 122.6(3) . . ? C5 O6 Cu2 129.7(3) . 2_556 ? C6 O7 Cu2 129.3(3) . . ? C6 O8 Cu1 132.6(3) . 2_666 ? Cu1 O9 H9A 110.7 . . ? Cu1 O9 H9B 110.2 . . ? H9A O9 H9B 108.2 . . ? Cu1 O10 H10A 109.5 . . ? Cu1 O10 H10B 109.2 . . ? H10A O10 H10B 109.4 . . ? Cu2 O11 H11A 111.0 . . ? Cu2 O11 H11B 110.3 . . ? H11A O11 H11B 108.0 . . ? C2 N1 Cu1 100.3(2) . . ? C2 N1 C3 112.3(3) . . ? C3 N1 Cu1 100.2(2) . . ? C7 N1 Cu1 102.0(2) . . ? C7 N1 C2 118.3(3) . . ? C7 N1 C3 118.9(3) . . ? O1 C1 C2 116.5(3) . . ? O2 C1 O1 123.1(4) . . ? O2 C1 C2 120.4(4) . . ? N1 C2 C1 112.2(4) . . ? N1 C2 H2A 109.2 . . ? N1 C2 H2B 109.2 . . ? C1 C2 H2A 109.2 . . ? C1 C2 H2B 109.2 . . ? H2A C2 H2B 107.9 . . ? N1 C3 H3A 108.7 . . ? N1 C3 H3B 108.7 . . ? N1 C3 C4 114.0(3) . . ? H3A C3 H3B 107.6 . . ? C4 C3 H3A 108.7 . . ? C4 C3 H3B 108.7 . . ? O3 C4 C3 120.3(4) . . ? O4 C4 O3 123.0(4) . . ? O4 C4 C3 116.6(4) . . ? O5 C5 O6 124.8(4) . . ? O5 C5 C9 119.5(4) . . ? O6 C5 C9 115.7(4) . . ? O7 C6 C11 117.3(4) . . ? O8 C6 O7 126.2(4) . . ? O8 C6 C11 116.5(4) . . ? C8 C7 N1 121.1(4) . . ? C12 C7 N1 119.9(3) . . ? C12 C7 C8 118.5(4) . . ? C7 C8 H8 119.8 . . ? C7 C8 C9 120.4(4) . . ? C9 C8 H8 119.8 . . ? C8 C9 C5 120.1(4) . . ? C10 C9 C5 119.6(4) . . ? C10 C9 C8 120.3(4) . . ? C9 C10 H10 120.4 . . ? C9 C10 C11 119.1(4) . . ? C11 C10 H10 120.4 . . ? C10 C11 C6 120.8(4) . . ? C12 C11 C6 119.0(4) . . ? C12 C11 C10 120.1(4) . . ? C7 C12 C11 121.3(4) . . ? C7 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? 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 O1 1.989(3) . ? Cu1 O3 1.937(3) . ? Cu1 O8 1.935(3) 2_666 ? Cu1 O9 2.393(3) . ? Cu1 O10 1.935(3) . ? Cu1 N1 2.472(4) . ? Cu2 O1 1.974(3) 2_666 ? Cu2 O6 1.940(3) 2_556 ? Cu2 O7 1.932(3) . ? Cu2 H9A 1.82(3) 2_666 ? Cu2 O11 1.929(3) . ? O1 C1 1.303(5) . ? O2 C1 1.225(5) . ? O3 C4 1.261(5) . ? O4 C4 1.254(5) . ? O5 C5 1.259(5) . ? O6 C5 1.264(5) . ? O7 C6 1.267(5) . ? O8 C6 1.265(5) . ? O9 H9A 0.8720 . ? O9 H9B 0.8711 . ? O10 H10A 0.8507 . ? O10 H10B 0.8502 . ? O11 H11A 0.8707 . ? O11 H11B 0.8695 . ? N1 C2 1.459(5) . ? N1 C3 1.464(5) . ? N1 C7 1.436(5) . ? C1 C2 1.503(6) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 C4 1.522(6) . ? C5 C9 1.499(6) . ? C6 C11 1.492(6) . ? C7 C8 1.395(6) . ? C7 C12 1.382(6) . ? C8 H8 0.9300 . ? C8 C9 1.398(6) . ? C9 C10 1.382(6) . ? C10 H10 0.9300 . ? C10 C11 1.397(6) . ? C11 C12 1.383(6) . ? C12 H12 0.9300 . ?