#------------------------------------------------------------------------------ #$Date: 2023-11-16 04:57:03 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287639 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312355.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312355 loop_ _publ_author_name 'Jin, Nanhao' 'Liu, Yuqi' 'Dai, Siyu' 'Li, Yanghua' 'Wang, Xinying' 'Zhao, Yue' 'Liu, Xiaoming' 'Chen, Han' 'Luo, Huilong' 'Li, Wei' _publ_section_title ; Design and synthesis of diverse Cd2+/Zn2+/Cu2+ coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses. ; _journal_coeditor_code AW5080 _journal_issue 6 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_paper_doi 10.1107/S2052520623007813 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Cd2 (C5 H6 O4)2 (C16 H20 N4) (H2 O)2], 3(CH3 O H), 8(H2 O)' _chemical_formula_moiety 'C42 H56 Cd2 N8 O10, 8(H2 O), 2(C H4 O)' _chemical_formula_sum 'C44 H80 Cd2 N8 O20' _chemical_formula_weight 1265.96 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2022-11-17 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 96.232(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 23.447(2) _cell_length_b 14.4538(13) _cell_length_c 8.7016(7) _cell_measurement_reflns_used 3987 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.31 _cell_measurement_theta_min 2.80 _cell_volume 2931.5(4) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _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 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0226 _diffrn_reflns_av_unetI/netI 0.0271 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 8715 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.595 _diffrn_reflns_theta_min 2.801 _exptl_absorpt_coefficient_mu 0.800 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6177 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0828 before and 0.0334 after correction. The Ratio of minimum to maximum transmission is 0.8285. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.434 _exptl_crystal_description block _exptl_crystal_F_000 1312 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.455 _refine_diff_density_min -0.369 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 192 _refine_ls_number_reflns 3305 _refine_ls_number_restraints 28 _refine_ls_restrained_S_all 1.086 _refine_ls_R_factor_all 0.0419 _refine_ls_R_factor_gt 0.0326 _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^)+(0.0510P)^2^+1.5369P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0841 _refine_ls_wR_factor_ref 0.0901 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2809 _reflns_number_total 3305 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5080sup1.cif _cod_data_source_block 2 _cod_database_code 2312355 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.932 _shelx_estimated_absorpt_t_min 0.917 _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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups 2. Restrained distances O1W-H1W 0.86 with sigma of 0.02 H4Wa-O4W 0.86 with sigma of 0.02 O3-C12 1.4 with sigma of 0.02 O3A-C12A 1.45 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(O3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O3) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O3) = Uanis(O3A) Uanis(C12A) = Uanis(C12) 4. Others Fixed Sof: H11a(0.5) H11b(0.5) O3(0.25) H3(0.25) C12(0.25) H12a(0.25) H12b(0.25) H12c(0.25) O3A(0.25) H3A(0.25) C12A(0.25) H12d(0.25) H12e(0.25) H12f(0.25) 5.a Riding coordinates: O3W(H3Wa,H3Wb), O4W(H4Wa,H4Wb) 5.b Secondary CH2 refined with riding coordinates: C7(H7a,H7b), C10(H10b,H10a), C11(H11a,H11b), C6(H6a,H6b), C8(H8a,H8b) 5.c Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C4(H4), C5(H5) 5.d Idealised Me refined as rotating group: C12(H12a,H12b,H12c), C12A(H12d,H12e,H12f) 5.e Idealised tetrahedral OH refined as rotating group: O3(H3), O3A(H3A) ; _shelx_res_file ; ww.res created by SHELXL-2014/7 TITL ww_a.res in C2/c REM Old TITL ww in Cc REM SHELXT solution in C2/c REM R1 0.236, Rweak 0.007, Alpha 0.037, Orientation as input REM Formula found by SHELXT: C21 N10 O5 Cu CELL 0.71073 23.4467 14.4538 8.7016 90 96.232 90 ZERR 2 0.002 0.0013 0.0007 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Cd UNIT 88 160 16 40 4 DFIX 0.86 O1W H1W DFIX 0.86 H4Wa O4W DFIX 1.4 O3 C12 DFIX 1.45 O3A C12A ISOR 0.01 0.02 O3 C12 O3A C12A ISOR 0.01 0.02 O3 O3A C12A C12 EADP O3 O3A EADP C12A C12 L.S. 11 0 0 PLAN 90 SIZE 0.11 0.1 0.09 TEMP 23 BOND $H list 4 fmap 2 53 acta OMIT 2 0 0 OMIT 0 4 1 REM REM REM WGHT 0.051000 1.536900 FVAR 0.25035 CD1 5 0.500000 0.141053 0.750000 10.50000 0.06932 0.02943 = 0.02371 0.00000 -0.00973 0.00000 O2 4 0.466839 0.128315 1.009824 11.00000 0.08609 0.03690 = 0.03628 0.00180 -0.00353 -0.00256 O1 4 0.472612 0.265790 0.911036 11.00000 0.10031 0.03754 = 0.03036 0.00408 0.00469 0.00453 O1W 4 0.500000 -0.015741 0.750000 10.50000 0.16112 0.02959 = 0.03987 0.00000 -0.03323 0.00000 N2 3 0.259950 0.228646 0.162714 11.00000 0.04183 0.06314 = 0.04594 0.00295 -0.00539 0.00623 N1 3 0.410048 0.143369 0.605973 11.00000 0.06373 0.04387 = 0.03672 0.00336 -0.00922 0.00106 C9 1 0.463904 0.214719 1.021791 11.00000 0.05153 0.03858 = 0.02790 0.00203 -0.00622 0.00067 C3 1 0.311253 0.157048 0.397322 11.00000 0.05264 0.06931 = 0.04507 0.01001 -0.00207 0.00101 C7 1 0.295691 0.190264 0.050885 11.00000 0.04397 0.06089 = 0.05849 -0.00363 -0.00942 0.01398 AFIX 23 H7A 2 0.280259 0.130959 0.014533 11.00000 -1.20000 H7B 2 0.334212 0.180154 0.100855 11.00000 -1.20000 AFIX 0 C10 1 0.450462 0.258248 1.172244 11.00000 0.06262 0.05569 = 0.03255 -0.00079 0.00023 0.01254 AFIX 23 H10B 2 0.441451 0.209691 1.242674 11.00000 -1.20000 H10A 2 0.416776 0.297155 1.152001 11.00000 -1.20000 AFIX 0 C11 1 0.500000 0.316469 1.250000 10.50000 0.10174 0.03576 = 0.02876 0.00000 -0.00169 0.00000 AFIX 23 H11A 2 0.514467 0.356040 1.172964 10.50000 -1.20000 H11B 2 0.485535 0.356042 1.327036 10.50000 -1.20000 AFIX 0 C1 1 0.388235 0.225120 0.557990 11.00000 0.06895 0.04219 = 0.04837 -0.00342 -0.00485 0.00578 AFIX 43 H1 2 0.406656 0.278587 0.596555 11.00000 -1.20000 AFIX 0 C2 1 0.340324 0.234057 0.455320 11.00000 0.06305 0.05207 = 0.06230 0.00827 -0.00572 0.01476 AFIX 43 H2 2 0.327276 0.292637 0.424432 11.00000 -1.20000 AFIX 0 C6 1 0.256571 0.163994 0.289998 11.00000 0.05225 0.09918 = 0.06696 0.02394 -0.00621 -0.00646 AFIX 23 H6A 2 0.246904 0.103181 0.247773 11.00000 -1.20000 H6B 2 0.225823 0.183252 0.348973 11.00000 -1.20000 AFIX 0 C8 1 0.298046 0.253950 -0.083894 11.00000 0.03863 0.08879 = 0.05487 0.00329 -0.00203 0.01012 AFIX 23 H8A 2 0.315349 0.312149 -0.048286 11.00000 -1.20000 H8B 2 0.321845 0.226709 -0.156400 11.00000 -1.20000 AFIX 0 C4 1 0.333706 0.072858 0.443784 11.00000 0.07754 0.05601 = 0.08685 0.00983 -0.03040 -0.01264 AFIX 43 H4 2 0.316000 0.018676 0.405842 11.00000 -1.20000 AFIX 0 C5 1 0.383002 0.068544 0.547744 11.00000 0.08607 0.04482 = 0.08916 0.01126 -0.03260 -0.00514 AFIX 43 H5 2 0.397648 0.010732 0.577757 11.00000 -1.20000 AFIX 0 O3W 4 0.147958 0.025616 0.495831 11.00000 0.22836 0.09950 = 0.13802 -0.01949 -0.01774 -0.01482 AFIX 3 H3WA 2 0.140388 0.079236 0.458971 11.00000 -1.50000 H3WB 2 0.171858 0.035106 0.574911 11.00000 -1.50000 AFIX 0 O4W 4 0.208083 -0.072354 0.276548 11.00000 0.22605 0.07411 = 0.10981 -0.00426 -0.04548 0.00978 AFIX 3 H4WA 2 0.216353 -0.142574 0.295498 11.00000 -1.50000 H4WB 2 0.203813 -0.020954 0.321308 11.00000 -1.50000 AFIX 0 H1W 2 0.503527 -0.046911 0.828347 11.00000 0.07540 PART 1 O3 4 0.468665 0.453884 0.893733 10.25000 0.02851 0.03806 = 0.07563 0.01176 0.00627 0.01376 AFIX 147 H3 2 0.454997 0.439959 0.806040 10.25000 -1.50000 AFIX 0 C12 1 0.532226 0.442730 0.907271 10.25000 0.13798 0.03769 = 0.04993 0.00733 0.02024 0.01031 AFIX 137 H12A 2 0.546678 0.467687 0.816870 10.25000 -1.50000 H12B 2 0.541760 0.378230 0.916448 10.25000 -1.50000 H12C 2 0.549168 0.475091 0.997214 10.25000 -1.50000 AFIX 0 PART 0 PART 2 O3A 4 0.444677 0.454820 0.898393 10.25000 0.02851 0.03806 = 0.07563 0.01176 0.00627 0.01376 AFIX 147 H3A 2 0.427033 0.433319 0.819944 10.25000 -1.50000 AFIX 0 C12A 1 0.501427 0.452880 0.884959 10.25000 0.13798 0.03769 = 0.04993 0.00733 0.02024 0.01031 AFIX 137 H12D 2 0.508076 0.473557 0.783585 10.25000 -1.50000 H12E 2 0.515456 0.390816 0.900538 10.25000 -1.50000 H12F 2 0.521148 0.492887 0.961191 10.25000 -1.50000 AFIX 0 HKLF 4 REM ww_a.res in C2/c REM R1 = 0.0326 for 2809 Fo > 4sig(Fo) and 0.0419 for all 3305 data REM 192 parameters refined using 28 restraints END WGHT 0.0511 1.5311 REM Highest difference peak 0.455, deepest hole -0.369, 1-sigma level 0.070 Q1 1 0.5000 0.4202 1.2500 10.50000 0.05 0.45 Q2 1 0.1367 -0.0083 0.3932 11.00000 0.05 0.39 Q3 1 0.1587 0.0389 0.5001 11.00000 0.05 0.35 Q4 1 0.4645 0.4361 0.9163 11.00000 0.05 0.32 Q5 1 0.3784 0.5046 0.8059 11.00000 0.05 0.29 Q6 1 0.5217 0.1034 0.7170 11.00000 0.05 0.26 Q7 1 0.3361 0.0830 0.5468 11.00000 0.05 0.24 Q8 1 0.3323 0.1168 0.3854 11.00000 0.05 0.21 Q9 1 0.2040 -0.0600 0.1656 11.00000 0.05 0.21 Q10 1 0.3407 0.1945 0.3874 11.00000 0.05 0.20 Q11 1 0.5193 0.2904 1.2995 11.00000 0.05 0.20 Q12 1 0.3757 0.0634 0.5093 11.00000 0.05 0.20 Q13 1 0.4369 0.1404 0.7022 11.00000 0.05 0.19 Q14 1 0.3429 0.0559 0.4354 11.00000 0.05 0.19 Q15 1 0.1622 -0.0797 0.2053 11.00000 0.05 0.19 Q16 1 0.5716 0.4495 0.9134 11.00000 0.05 0.19 Q17 1 0.4214 0.1823 1.2328 11.00000 0.05 0.19 Q18 1 0.5226 -0.0463 0.7903 11.00000 0.05 0.18 Q19 1 0.4224 0.0151 0.5116 11.00000 0.05 0.18 Q20 1 0.3653 0.0740 0.4528 11.00000 0.05 0.18 Q21 1 0.5362 -0.0649 0.8188 11.00000 0.05 0.18 Q22 1 0.5000 0.0349 0.7500 10.50000 0.05 0.17 Q23 1 0.2376 0.1432 0.3059 11.00000 0.05 0.17 Q24 1 0.1385 -0.0358 0.5009 11.00000 0.05 0.17 Q25 1 0.3795 0.0140 0.6816 11.00000 0.05 0.17 Q26 1 0.3721 0.1039 0.6225 11.00000 0.05 0.16 Q27 1 0.2427 0.2464 0.1365 11.00000 0.05 0.16 Q28 1 0.1355 -0.0799 0.2835 11.00000 0.05 0.16 Q29 1 0.2977 0.0168 0.4674 11.00000 0.05 0.16 Q30 1 0.2794 0.1627 0.0428 11.00000 0.05 0.16 Q31 1 0.5185 0.3784 1.3349 11.00000 0.05 0.15 Q32 1 0.4431 0.1333 1.0714 11.00000 0.05 0.15 Q33 1 0.4024 -0.0433 0.3797 11.00000 0.05 0.15 Q34 1 0.3177 0.0375 0.6700 11.00000 0.05 0.15 Q35 1 0.2677 0.1991 0.0881 11.00000 0.05 0.15 Q36 1 0.4995 0.0880 1.0167 11.00000 0.05 0.14 Q37 1 0.2013 0.0141 0.4839 11.00000 0.05 0.14 Q38 1 0.4817 0.2626 0.8441 11.00000 0.05 0.14 Q39 1 0.4646 0.2317 1.1140 11.00000 0.05 0.14 Q40 1 0.4414 0.3383 1.1186 11.00000 0.05 0.14 Q41 1 0.3955 0.4073 1.2969 11.00000 0.05 0.14 Q42 1 0.3994 -0.0025 0.8036 11.00000 0.05 0.14 Q43 1 0.5182 0.1459 1.0805 11.00000 0.05 0.14 Q44 1 0.3501 -0.0019 0.3646 11.00000 0.05 0.14 Q45 1 0.4619 0.1524 1.0134 11.00000 0.05 0.14 Q46 1 0.2996 0.0343 0.1219 11.00000 0.05 0.14 Q47 1 0.3406 -0.0229 0.6723 11.00000 0.05 0.14 Q48 1 0.2774 0.0185 0.5956 11.00000 0.05 0.13 Q49 1 0.3212 0.1455 0.1198 11.00000 0.05 0.13 Q50 1 0.4641 0.2669 1.2871 11.00000 0.05 0.13 Q51 1 0.3240 -0.0035 0.3054 11.00000 0.05 0.13 Q52 1 0.4603 0.3390 1.3573 11.00000 0.05 0.13 Q53 1 0.2964 0.1546 0.3361 11.00000 0.05 0.13 Q54 1 0.1553 -0.0375 0.6776 11.00000 0.05 0.12 Q55 1 0.3405 0.0838 0.0975 11.00000 0.05 0.12 Q56 1 0.5840 0.5603 0.8280 11.00000 0.05 0.12 Q57 1 0.4117 0.1000 0.5305 11.00000 0.05 0.12 Q58 1 0.3583 0.3461 1.2162 11.00000 0.05 0.12 Q59 1 0.5658 0.4209 1.1890 11.00000 0.05 0.12 Q60 1 0.4244 0.1130 0.9861 11.00000 0.05 0.12 Q61 1 0.3764 -0.0527 0.7254 11.00000 0.05 0.12 Q62 1 0.3969 0.2494 1.1551 11.00000 0.05 0.12 Q63 1 0.4715 0.3202 0.9296 11.00000 0.05 0.12 Q64 1 0.4608 0.0831 1.0475 11.00000 0.05 0.12 Q65 1 0.1816 -0.1397 0.2431 11.00000 0.05 0.12 Q66 1 0.4370 -0.0359 0.7613 11.00000 0.05 0.12 Q67 1 0.4370 0.1124 1.1585 11.00000 0.05 0.12 Q68 1 0.3779 0.1917 1.3039 11.00000 0.05 0.12 Q69 1 0.4466 0.2237 1.0795 11.00000 0.05 0.11 Q70 1 0.2400 0.0424 0.5209 11.00000 0.05 0.11 Q71 1 0.4800 0.4122 1.1394 11.00000 0.05 0.11 Q72 1 0.3191 0.1790 -0.1972 11.00000 0.05 0.11 Q73 1 0.2065 0.1584 0.3295 11.00000 0.05 0.11 Q74 1 0.1025 0.0663 0.5463 11.00000 0.05 0.11 Q75 1 0.3613 -0.0924 0.3404 11.00000 0.05 0.11 Q76 1 0.3275 0.2782 -0.1176 11.00000 0.05 0.11 Q77 1 0.3205 -0.0217 0.3998 11.00000 0.05 0.11 Q78 1 0.4559 0.1755 1.3258 11.00000 0.05 0.11 Q79 1 0.3628 0.1199 0.1896 11.00000 0.05 0.11 Q80 1 0.3447 0.0359 0.3078 11.00000 0.05 0.11 Q81 1 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-9 1.90 3.70 -1 7 -9 3.20 2.00 -3 -7 -9 0.50 3.80 -3 7 -9 2.00 2.00 -5 -7 -9 -5.00 3.40 -5 7 -9 0.40 2.00 -7 -7 -9 2.00 4.10 -7 7 -9 4.50 2.40 -9 -7 -9 -1.00 3.20 -9 7 -9 -0.70 2.10 -11 -7 -9 -0.60 3.30 -11 7 -9 9.00 3.00 -12 -8 9 25.00 3.90 12 -8 -9 21.40 4.90 -12 8 9 19.00 3.70 10 -8 -9 6.30 4.10 -10 -8 9 12.40 3.10 -10 8 9 17.20 3.60 -8 -8 9 18.70 3.70 8 -8 -9 18.70 4.60 8 8 -9 23.20 3.40 -8 8 9 25.90 4.10 6 -8 -9 32.80 5.80 6 8 -9 34.50 3.70 -6 8 9 42.80 4.80 4 -8 -9 63.49 7.40 -4 8 9 69.09 5.30 4 8 -9 62.39 4.30 2 -8 -9 68.69 7.50 2 8 -9 89.99 5.10 0 -8 -9 62.29 7.20 0 8 -9 73.29 4.40 -2 -8 -9 15.00 5.00 -2 8 -9 18.00 3.00 -4 -8 -9 35.00 5.70 -4 8 -9 51.19 4.80 -6 -8 -9 46.10 6.60 -6 8 -9 61.99 5.10 -8 -8 -9 47.50 7.00 -8 8 -9 41.20 4.50 -10 -8 -9 32.70 6.10 -10 8 -9 38.20 4.50 11 -9 -9 16.70 5.00 -11 9 9 21.40 4.20 9 -9 -9 27.20 5.80 9 9 -9 39.00 4.30 -9 9 9 43.10 5.00 7 -9 -9 44.00 6.40 7 9 -9 49.90 4.70 -7 9 9 51.39 5.30 5 -9 -9 68.09 7.40 5 9 -9 76.49 5.10 -5 9 9 74.89 5.70 3 -9 -9 101.59 9.20 3 9 -9 109.59 5.70 1 -9 -9 98.19 8.50 1 9 -9 95.29 5.20 -1 -9 -9 44.40 6.40 -1 9 -9 67.49 6.50 -1 9 -9 56.79 4.80 -3 -9 -9 89.59 8.90 -3 9 -9 102.89 6.10 -5 -9 -9 76.49 8.40 -5 9 -9 80.89 5.70 -7 -9 -9 119.69 10.00 -7 9 -9 124.39 6.90 10 -10 -9 3.50 4.20 8 -10 -9 2.70 4.20 -8 10 9 12.00 3.30 6 -10 -9 7.60 4.60 -6 10 9 8.00 2.90 6 10 -9 5.90 2.50 4 -10 -9 7.90 4.20 4 10 -9 8.30 2.50 2 -10 -9 -0.30 4.10 2 10 -9 8.10 2.40 0 -10 -9 0.60 4.30 0 10 -9 4.30 2.20 -2 -10 -9 20.90 5.10 -2 10 -9 29.60 4.00 -4 -10 -9 8.60 4.70 -4 10 -9 12.60 2.90 -6 -10 -9 32.10 6.30 -6 10 -9 41.90 4.90 7 -11 -9 2.60 3.80 -7 11 9 4.50 3.00 5 -11 -9 19.40 5.50 -5 11 9 23.50 4.60 3 -11 -9 13.00 4.90 3 11 -9 20.60 3.70 1 -11 -9 7.40 4.60 1 11 -9 13.60 2.90 -1 -11 -9 8.60 5.00 -1 11 -9 18.20 3.60 -14 0 10 53.09 5.40 -12 0 10 107.69 6.90 -10 0 10 100.49 6.20 -8 0 10 155.78 7.50 -6 0 10 140.59 6.70 -4 0 10 106.79 5.80 2 0 -10 90.79 7.50 0 0 -10 88.49 7.60 -2 0 -10 83.99 7.50 -4 0 -10 97.29 8.30 -6 0 -10 92.19 8.40 -8 0 -10 143.79 10.00 -10 0 -10 97.89 9.00 -13 -1 10 24.00 4.10 -13 1 10 18.60 3.70 -11 -1 10 18.30 3.60 -11 1 10 17.10 3.70 -9 -1 10 36.00 4.40 -9 1 10 31.40 4.10 -7 -1 10 49.30 4.70 -7 1 10 54.09 5.20 -5 -1 10 50.19 4.20 -5 1 10 50.49 4.60 3 -1 -10 53.59 6.20 1 -1 -10 50.09 6.20 1 1 -10 45.90 5.90 -1 -1 -10 54.09 6.50 -1 1 -10 57.59 6.60 -3 -1 -10 19.60 4.80 -3 1 -10 34.30 5.70 -5 -1 -10 58.29 7.20 -5 1 -10 55.19 6.80 -7 -1 -10 54.19 7.20 -7 1 -10 51.39 6.80 -9 -1 -10 39.10 6.40 -9 1 -10 55.79 7.50 -11 -1 -10 26.30 5.70 -11 1 -10 25.30 5.50 -14 -2 10 2.60 3.00 -14 2 10 3.50 2.70 -12 -2 10 14.70 3.60 -12 2 10 15.60 3.40 -10 -2 10 5.50 2.90 -10 2 10 6.90 2.80 -8 -2 10 10.70 2.90 -8 2 10 17.00 3.20 -6 -2 10 8.60 2.70 -6 2 10 6.30 2.60 -4 -2 10 1.20 2.10 4 -2 -10 0.60 3.30 -4 2 10 1.80 2.60 2 -2 -10 -4.10 2.80 0 -2 -10 6.00 3.60 0 2 -10 10.90 5.80 -2 -2 -10 -0.30 3.20 -2 2 -10 -1.90 2.70 -4 -2 -10 -3.10 3.30 -4 2 -10 -2.70 2.90 -6 -2 -10 -2.30 3.30 -6 2 -10 -0.90 3.10 -8 -2 -10 -0.40 3.10 -8 2 -10 2.40 3.50 -10 -2 -10 -3.60 3.10 -10 2 -10 0.30 3.20 -13 -3 10 25.00 4.20 -13 3 10 20.60 3.90 -11 -3 10 35.40 4.60 -11 3 10 28.70 4.20 -9 -3 10 62.09 5.30 -9 3 10 51.89 5.20 -7 -3 10 74.99 5.50 -7 3 10 76.89 5.60 -5 -3 10 66.59 4.80 5 -3 -10 73.79 7.40 -5 3 10 74.89 5.30 3 -3 -10 91.09 8.00 -3 -3 10 85.39 5.00 1 -3 -10 27.20 5.00 -1 -3 -10 47.60 6.40 -3 -3 -10 38.60 6.00 -3 3 -10 41.70 5.80 -5 -3 -10 52.59 7.00 -5 3 -10 55.29 6.90 -7 -3 -10 49.40 6.90 -7 3 -10 43.70 6.20 -9 -3 -10 71.99 8.50 -9 3 -10 76.89 7.90 -12 -4 10 9.20 3.30 -12 4 10 6.60 2.80 -10 -4 10 33.30 4.50 -10 4 10 37.60 4.50 -8 -4 10 50.99 5.10 -8 4 10 54.69 5.30 -6 -4 10 86.29 5.70 6 -4 -10 66.29 6.90 -6 4 10 90.69 5.90 4 -4 -10 110.29 8.70 -4 -4 10 133.89 6.40 2 -4 -10 113.09 8.30 0 -4 -10 54.19 6.90 -2 -4 -10 85.49 8.10 -4 -4 -10 84.29 8.30 -4 4 -10 95.09 8.10 -6 -4 -10 145.19 10.20 -6 4 -10 143.49 9.50 -8 -4 -10 79.49 8.50 -8 4 -10 92.49 8.10 -11 -5 10 5.20 3.00 -11 5 10 6.70 3.00 -9 -5 10 2.20 2.40 -9 5 10 1.70 2.40 -7 -5 10 1.80 2.20 7 -5 -10 3.00 4.00 -7 5 10 2.20 2.20 -5 -5 10 -1.00 2.20 5 -5 -10 3.90 3.80 -5 5 10 3.40 2.50 -3 -5 10 7.70 2.50 3 -5 -10 0.30 3.50 1 -5 -10 1.50 3.60 -1 -5 -10 -1.30 3.40 -3 -5 -10 7.20 4.20 -5 -5 -10 2.10 3.50 -5 5 -10 10.50 3.60 -7 -5 -10 10.70 4.40 -7 5 -10 11.80 4.00 -10 -6 10 9.70 3.00 -10 6 10 17.10 3.50 8 -6 -10 10.90 4.60 -8 -6 10 22.30 3.70 -8 6 10 17.80 3.50 -6 -6 10 38.10 4.20 6 -6 -10 35.50 6.00 -6 6 10 45.40 5.00 4 -6 -10 75.89 7.90 -4 -6 10 84.19 5.20 2 -6 -10 60.59 7.30 2 6 -10 69.29 4.60 0 -6 -10 23.90 5.60 -2 -6 -10 63.89 7.80 -4 -6 -10 37.20 6.20 -6 -6 -10 63.19 7.70 -6 6 -10 71.69 7.20 9 -7 -10 28.70 5.60 -9 7 10 45.20 5.20 -7 -7 10 57.39 5.40 7 -7 -10 50.69 6.90 -7 7 10 61.39 5.80 5 -7 -10 55.89 7.10 -5 -7 10 62.69 4.90 5 7 -10 67.49 4.80 3 -7 -10 104.49 9.10 3 7 -10 98.39 5.50 1 -7 -10 45.10 6.30 -1 -7 -10 27.30 5.40 -3 -7 -10 143.09 10.60 -5 -7 -10 104.49 9.80 8 -8 -10 18.00 5.30 -8 8 10 36.30 4.80 6 -8 -10 14.10 5.10 6 8 -10 29.10 4.40 4 -8 -10 20.50 5.40 4 8 -10 19.90 3.20 2 -8 -10 12.60 5.20 2 8 -10 15.90 2.90 0 -8 -10 15.00 5.10 -2 -8 -10 28.00 6.00 -8 0 11 -1.00 2.30 -6 0 11 -1.40 2.50 0 0 -11 -4.40 3.60 -2 0 -11 -3.50 3.20 -4 0 -11 -6.00 3.00 -9 -1 11 53.49 6.30 -9 1 11 44.80 5.10 -7 -1 11 76.59 5.40 -7 1 11 75.69 5.80 1 -1 -11 70.59 7.70 -1 -1 -11 49.60 6.90 -3 -1 -11 29.20 5.80 -3 1 -11 32.30 5.90 -8 -2 11 71.49 5.80 -8 2 11 78.49 5.90 -6 -2 11 82.99 5.90 2 -2 -11 88.89 8.50 0 -2 -11 100.39 8.80 -2 -2 -11 118.59 9.50 -7 -3 11 3.20 2.30 -7 3 11 7.10 2.70 3 -3 -11 4.50 4.20 1 -3 -11 -0.70 3.80 -1 -3 -11 16.00 4.90 -6 -4 11 3.70 2.60 4 -4 -11 5.50 4.60 2 -4 -11 5.30 4.40 0 -4 -11 20.00 5.10 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94949 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.5000 0.14105(2) 0.7500 0.04190(11) Uani 1 2 d S T P . . O2 O 0.46684(10) 0.12831(12) 1.0098(2) 0.0538(5) Uani 1 1 d . . . . . O1 O 0.47261(10) 0.26579(13) 0.9110(2) 0.0563(5) Uani 1 1 d . . . . . O1W O 0.5000 -0.0157(2) 0.7500 0.0801(12) Uani 1 2 d DS T P . . N2 N 0.25995(9) 0.22865(18) 0.1627(3) 0.0510(5) Uani 1 1 d . . . . . N1 N 0.41005(11) 0.14337(14) 0.6060(3) 0.0492(5) Uani 1 1 d . . . . . C9 C 0.46390(11) 0.21472(17) 1.0218(3) 0.0401(5) Uani 1 1 d . . . . . C3 C 0.31125(13) 0.1570(2) 0.3973(4) 0.0562(7) Uani 1 1 d . . . . . C7 C 0.29569(12) 0.1903(2) 0.0509(3) 0.0555(7) Uani 1 1 d . . . . . H7A H 0.2803 0.1310 0.0145 0.067 Uiso 1 1 calc R . . . . H7B H 0.3342 0.1802 0.1009 0.067 Uiso 1 1 calc R . . . . C10 C 0.45046(12) 0.2582(2) 1.1722(3) 0.0506(7) Uani 1 1 d . . . . . H10B H 0.4415 0.2097 1.2427 0.061 Uiso 1 1 calc R . . . . H10A H 0.4168 0.2972 1.1520 0.061 Uiso 1 1 calc R . . . . C11 C 0.5000 0.3165(3) 1.2500 0.0561(11) Uani 1 2 d S T P . . H11A H 0.5145 0.3560 1.1730 0.067 Uiso 0.5 1 calc R . . . . H11B H 0.4855 0.3560 1.3270 0.067 Uiso 0.5 1 calc R . . . . C1 C 0.38824(13) 0.2251(2) 0.5580(3) 0.0540(7) Uani 1 1 d . . . . . H1 H 0.4067 0.2786 0.5966 0.065 Uiso 1 1 calc R . . . . C2 C 0.34032(13) 0.2341(2) 0.4553(4) 0.0601(8) Uani 1 1 d . . . . . H2 H 0.3273 0.2926 0.4244 0.072 Uiso 1 1 calc R . . . . C6 C 0.25657(15) 0.1640(3) 0.2900(4) 0.0737(10) Uani 1 1 d . . . . . H6A H 0.2469 0.1032 0.2478 0.088 Uiso 1 1 calc R . . . . H6B H 0.2258 0.1833 0.3490 0.088 Uiso 1 1 calc R . . . . C8 C 0.29805(12) 0.2540(3) -0.0839(3) 0.0613(8) Uani 1 1 d . . . . . H8A H 0.3153 0.3121 -0.0483 0.074 Uiso 1 1 calc R . . . . H8B H 0.3218 0.2267 -0.1564 0.074 Uiso 1 1 calc R . . . . C4 C 0.33371(16) 0.0729(2) 0.4438(5) 0.0763(10) Uani 1 1 d . . . . . H4 H 0.3160 0.0187 0.4058 0.092 Uiso 1 1 calc R . . . . C5 C 0.38300(16) 0.0685(2) 0.5477(5) 0.0764(11) Uani 1 1 d . . . . . H5 H 0.3976 0.0107 0.5778 0.092 Uiso 1 1 calc R . . . . O3W O 0.1480(2) 0.0256(3) 0.4958(5) 0.1580(17) Uani 1 1 d . . . . . H3WA H 0.1404 0.0792 0.4590 0.237 Uiso 1 1 d R . . . . H3WB H 0.1719 0.0351 0.5749 0.237 Uiso 1 1 d R . . . . O4W O 0.2081(2) -0.0724(2) 0.2765(4) 0.1413(16) Uani 1 1 d D . . . . H4WA H 0.2164 -0.1426 0.2955 0.212 Uiso 1 1 d DR . . . . H4WB H 0.2038 -0.0210 0.3213 0.212 Uiso 1 1 d R . . . . H1W H 0.5035(16) -0.047(2) 0.828(3) 0.075(11) Uiso 1 1 d D . . . . O3 O 0.4687(4) 0.4539(9) 0.8937(16) 0.0474(19) Uani 0.25 1 d D U . A 1 H3 H 0.4550 0.4400 0.8060 0.071 Uiso 0.25 1 calc GR . . A 1 C12 C 0.5322(7) 0.4427(13) 0.907(2) 0.074(4) Uani 0.25 1 d D U . A 1 H12A H 0.5467 0.4677 0.8169 0.112 Uiso 0.25 1 calc GR . . A 1 H12B H 0.5418 0.3782 0.9164 0.112 Uiso 0.25 1 calc GR . . A 1 H12C H 0.5492 0.4751 0.9972 0.112 Uiso 0.25 1 calc GR . . A 1 O3A O 0.4447(4) 0.4548(9) 0.8984(16) 0.0474(19) Uani 0.25 1 d D U . B 2 H3A H 0.4270 0.4333 0.8199 0.071 Uiso 0.25 1 calc GR . . B 2 C12A C 0.5014(8) 0.4529(13) 0.885(2) 0.074(4) Uani 0.25 1 d D U . B 2 H12D H 0.5081 0.4736 0.7836 0.112 Uiso 0.25 1 calc GR . . B 2 H12E H 0.5155 0.3908 0.9005 0.112 Uiso 0.25 1 calc GR . . B 2 H12F H 0.5211 0.4929 0.9612 0.112 Uiso 0.25 1 calc GR . . 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 Cd1 0.0693(2) 0.02943(14) 0.02371(14) 0.000 -0.00973(11) 0.000 O2 0.0861(14) 0.0369(10) 0.0363(10) 0.0018(7) -0.0035(9) -0.0026(9) O1 0.1003(16) 0.0375(9) 0.0304(9) 0.0041(7) 0.0047(10) 0.0045(9) O1W 0.161(4) 0.0296(14) 0.0399(16) 0.000 -0.033(2) 0.000 N2 0.0418(12) 0.0631(14) 0.0459(12) 0.0030(11) -0.0054(10) 0.0062(10) N1 0.0637(15) 0.0439(12) 0.0367(12) 0.0034(9) -0.0092(10) 0.0011(10) C9 0.0515(14) 0.0386(13) 0.0279(11) 0.0020(9) -0.0062(10) 0.0007(10) C3 0.0526(17) 0.0693(19) 0.0451(16) 0.0100(13) -0.0021(12) 0.0010(13) C7 0.0440(15) 0.0609(18) 0.0585(17) -0.0036(14) -0.0094(12) 0.0140(13) C10 0.0626(18) 0.0557(16) 0.0325(13) -0.0008(11) 0.0002(12) 0.0125(13) C11 0.102(3) 0.0358(19) 0.0288(17) 0.000 -0.0017(19) 0.000 C1 0.0689(18) 0.0422(14) 0.0484(16) -0.0034(12) -0.0049(13) 0.0058(13) C2 0.0631(19) 0.0521(17) 0.0623(19) 0.0083(14) -0.0057(15) 0.0148(14) C6 0.0522(18) 0.099(3) 0.067(2) 0.0239(19) -0.0062(15) -0.0065(17) C8 0.0386(15) 0.089(2) 0.0549(17) 0.0033(16) -0.0020(12) 0.0101(14) C4 0.078(2) 0.0560(19) 0.087(3) 0.0098(17) -0.0304(19) -0.0126(16) C5 0.086(2) 0.0448(17) 0.089(3) 0.0113(16) -0.033(2) -0.0051(16) O3W 0.228(5) 0.100(3) 0.138(3) -0.019(3) -0.018(3) -0.015(3) O4W 0.226(4) 0.074(2) 0.110(3) -0.0043(18) -0.045(3) 0.010(2) O3 0.029(5) 0.038(2) 0.076(3) 0.012(2) 0.006(6) 0.014(5) C12 0.138(13) 0.038(5) 0.050(6) 0.007(4) 0.020(9) 0.010(9) O3A 0.029(5) 0.038(2) 0.076(3) 0.012(2) 0.006(6) 0.014(5) C12A 0.138(13) 0.038(5) 0.050(6) 0.007(4) 0.020(9) 0.010(9) 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Cd1 O2 171.47(8) 2_656 . ? O1 Cd1 O2 135.69(6) . 2_656 ? O1 Cd1 O2 52.81(6) 2_656 2_656 ? O1 Cd1 O2 52.81(6) . . ? O1 Cd1 O2 135.69(6) 2_656 . ? O1 Cd1 O1 83.30(9) . 2_656 ? O1W Cd1 O2 85.74(4) . 2_656 ? O1W Cd1 O2 85.74(4) . . ? O1W Cd1 O1 138.35(4) . . ? O1W Cd1 O1 138.35(4) . 2_656 ? O1W Cd1 N1 90.82(5) . . ? O1W Cd1 N1 90.82(5) . 2_656 ? N1 Cd1 O2 97.84(8) 2_656 2_656 ? N1 Cd1 O2 82.29(8) 2_656 . ? N1 Cd1 O2 97.84(8) . . ? N1 Cd1 O2 82.29(8) . 2_656 ? N1 Cd1 O1 91.10(8) 2_656 2_656 ? N1 Cd1 O1 87.67(8) . 2_656 ? N1 Cd1 O1 91.10(8) . . ? N1 Cd1 O1 87.67(8) 2_656 . ? N1 Cd1 N1 178.36(10) . 2_656 ? C9 O2 Cd1 91.56(15) . . ? C9 O1 Cd1 94.74(15) . . ? Cd1 O1W H1W 124(3) . . ? C7 N2 C8 108.7(2) . 7 ? C6 N2 C7 110.2(3) . . ? C6 N2 C8 109.8(2) . 7 ? C1 N1 Cd1 118.26(19) . . ? C5 N1 Cd1 124.1(2) . . ? C5 N1 C1 116.8(3) . . ? O2 C9 C10 120.2(2) . . ? O1 C9 O2 120.6(2) . . ? O1 C9 C10 119.2(2) . . ? C2 C3 C6 122.0(3) . . ? C4 C3 C2 116.9(3) . . ? C4 C3 C6 121.1(3) . . ? N2 C7 H7A 109.4 . . ? N2 C7 H7B 109.4 . . ? N2 C7 C8 111.2(2) . . ? H7A C7 H7B 108.0 . . ? C8 C7 H7A 109.4 . . ? C8 C7 H7B 109.4 . . ? C9 C10 H10B 109.0 . . ? C9 C10 H10A 109.0 . . ? C9 C10 C11 113.0(2) . . ? H10B C10 H10A 107.8 . . ? C11 C10 H10B 109.0 . . ? C11 C10 H10A 109.0 . . ? C10 C11 C10 113.3(3) 2_657 . ? C10 C11 H11A 108.9 . . ? C10 C11 H11A 108.9 2_657 . ? C10 C11 H11B 108.9 2_657 . ? C10 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? N1 C1 H1 118.4 . . ? N1 C1 C2 123.3(3) . . ? C2 C1 H1 118.4 . . ? C3 C2 H2 119.8 . . ? C1 C2 C3 120.3(3) . . ? C1 C2 H2 119.8 . . ? N2 C6 C3 113.7(3) . . ? N2 C6 H6A 108.8 . . ? N2 C6 H6B 108.8 . . ? C3 C6 H6A 108.8 . . ? C3 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? N2 C8 C7 111.0(2) 7 . ? N2 C8 H8A 109.4 7 . ? N2 C8 H8B 109.4 7 . ? C7 C8 H8A 109.4 . . ? C7 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C3 C4 H4 120.1 . . ? C3 C4 C5 119.9(3) . . ? C5 C4 H4 120.1 . . ? N1 C5 C4 122.8(3) . . ? N1 C5 H5 118.6 . . ? C4 C5 H5 118.6 . . ? H3WA O3W H3WB 104.5 . . ? H4WA O4W H4WB 143.8 . . ? C12 O3 H3 109.5 . . ? O3 C12 H12A 109.5 . . ? O3 C12 H12B 109.5 . . ? O3 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C12A O3A H3A 109.5 . . ? O3A C12A H12D 109.5 . . ? O3A C12A H12E 109.5 . . ? O3A C12A H12F 109.5 . . ? H12D C12A H12E 109.5 . . ? H12D C12A H12F 109.5 . . ? H12E C12A H12F 109.5 . . ? 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 Cd1 O2 2.476(2) . ? Cd1 O2 2.476(2) 2_656 ? Cd1 O1 2.4129(19) 2_656 ? Cd1 O1 2.4128(19) . ? Cd1 O1W 2.266(3) . ? Cd1 N1 2.334(2) 2_656 ? Cd1 N1 2.334(2) . ? O2 C9 1.256(3) . ? O1 C9 1.248(3) . ? O1W H1W 0.814(18) . ? N2 C7 1.461(4) . ? N2 C6 1.458(4) . ? N2 C8 1.477(3) 7 ? N1 C1 1.336(3) . ? N1 C5 1.326(4) . ? C9 C10 1.516(3) . ? C3 C2 1.372(5) . ? C3 C6 1.505(4) . ? C3 C4 1.369(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 C8 1.497(4) . ? C10 H10B 0.9700 . ? C10 H10A 0.9700 . ? C10 C11 1.531(4) . ? C11 C10 1.531(4) 2_657 ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C1 H1 0.9300 . ? C1 C2 1.363(4) . ? C2 H2 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C8 N2 1.477(3) 7 ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C4 H4 0.9300 . ? C4 C5 1.390(5) . ? C5 H5 0.9300 . ? O3W H3WA 0.8501 . ? O3W H3WB 0.8501 . ? O4W H4WA 1.0431 . ? O4W H4WB 0.8498 . ? O3 H3 0.8200 . ? O3 C12 1.491(14) . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? O3A H3A 0.8200 . ? O3A C12A 1.349(15) . ? C12A H12D 0.9600 . ? C12A H12E 0.9600 . ? C12A H12F 0.9600 . ? _cod_database_fobs_code 2312355