#------------------------------------------------------------------------------ #$Date: 2017-12-29 11:04:17 +0200 (Fri, 29 Dec 2017) $ #$Revision: 204582 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/54/85/1548558.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_1548558 loop_ _publ_author_name 'Marina Barsukova' 'Tatiana Goncharova' 'Denis Samsonenko' 'Danil Dybtsev' 'Andrei Potapov' _publ_section_title ; Synthesis, Crystal Structure, and Luminescent Properties of New Zinc(II) and Cadmium(II) Metal-Organic Frameworks Based on Flexible Bis(imidazol-1-yl)alkane Ligands ; _journal_name_full Crystals _journal_page_first 132 _journal_paper_doi 10.3390/cryst6100132 _journal_volume 6 _journal_year 2016 _chemical_formula_sum 'C21 H26 Cd N4 O5' _chemical_formula_weight 526.86 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 107.371(8) _cell_angle_beta 91.269(8) _cell_angle_gamma 116.622(10) _cell_formula_units_Z 2 _cell_length_a 9.2444(10) _cell_length_b 10.0116(8) _cell_length_c 14.4659(13) _cell_measurement_reflns_used 5826 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 74.3120 _cell_measurement_theta_min 5.1220 _cell_volume 1123.1(2) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'ShelXle (H\"ubschle, 2011)' _computing_publication_material 'CIFTAB-2013 (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2013)' _diffrn_ambient_temperature 120(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 4.2207 _diffrn_detector_type TitanS2 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'GV1000, TitanS2' _diffrn_measurement_method '\w scan' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_unetI/netI 0.0540 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 8600 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.359 _diffrn_reflns_theta_min 5.148 _diffrn_source 'rotating-anode X-ray tube' _diffrn_source_type 'GV1000 (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 8.124 _exptl_absorpt_correction_T_max 0.988 _exptl_absorpt_correction_T_min 0.951 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.558 _exptl_crystal_description plate _exptl_crystal_F_000 536 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.790 _refine_diff_density_min -1.490 _refine_diff_density_rms 0.162 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 282 _refine_ls_number_reflns 4465 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0503 _refine_ls_R_factor_gt 0.0487 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1236 _refine_ls_wR_factor_ref 0.1292 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4272 _reflns_number_total 4465 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 4.cif _cod_data_source_block DSMSAB _cod_database_code 1548558 _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 0.132 _shelx_estimated_absorpt_t_max 0.641 _shelxl_version_number 2013-3 _shelx_res_file ; TITL DSMSAB in P-1; 120K; CG-1000 CELL 1.54184 9.2444 10.0116 14.4659 107.371 91.269 116.622 ZERR 2 0.0010 0.0008 0.0013 0.008 0.008 0.010 LATT 1 SFAC C H Cd N O UNIT 42 52 2 8 10 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -153 L.S. 6 FMAP 2 PLAN 5 BOND $H SIZE 0.42 0.23 0.06 ACTA WGHT 0.094400 FVAR 5.56944 CD1 3 0.823418 0.437515 0.105663 11.00000 0.01917 0.01786 = 0.01387 0.00569 -0.00001 0.00873 O11 5 0.821436 0.335096 0.236136 11.00000 0.02723 0.02448 = 0.01580 0.00384 -0.00153 0.01347 O12 5 0.988841 0.591720 0.271396 11.00000 0.03599 0.02680 = 0.01803 0.01001 0.00266 0.01358 C11 1 0.922042 0.471128 0.296374 11.00000 0.02070 0.02700 = 0.01474 0.00491 -0.00063 0.01440 C12 1 0.961844 0.486546 0.402383 11.00000 0.01673 0.02156 = 0.01402 0.00492 0.00117 0.00887 C13 1 0.900460 0.351763 0.429491 11.00000 0.01715 0.02272 = 0.01742 0.00278 -0.00374 0.00670 AFIX 43 H13 2 0.832103 0.250104 0.381217 11.00000 -1.20000 AFIX 0 C14 1 1.062294 0.636220 0.473935 11.00000 0.01999 0.02525 = 0.01901 0.00696 0.00307 0.01015 AFIX 43 H14 2 1.104765 0.729171 0.456394 11.00000 -1.20000 AFIX 0 O21 5 1.043378 0.402085 0.061868 11.00000 0.02141 0.01989 = 0.02980 0.00543 0.00085 0.01292 O22 5 1.108751 0.331652 -0.086229 11.00000 0.03010 0.01930 = 0.02700 0.01092 0.00466 0.01151 C21 1 1.062462 0.307007 -0.008227 11.00000 0.01916 0.01909 = 0.02338 0.01067 -0.00099 0.00838 C22 1 1.029894 0.146882 -0.004614 11.00000 0.01632 0.01990 = 0.02306 0.00901 0.00313 0.00993 C23 1 0.966167 0.102219 0.074044 11.00000 0.03085 0.02608 = 0.02128 0.01088 0.00921 0.01773 AFIX 43 H23 2 0.943552 0.172079 0.124755 11.00000 -1.20000 AFIX 0 C24 1 1.064258 0.044731 -0.078180 11.00000 0.03033 0.02569 = 0.02219 0.01248 0.00957 0.01469 AFIX 43 H24 2 1.108750 0.075630 -0.131508 11.00000 -1.20000 AFIX 0 N11 4 0.593505 0.451966 0.158307 11.00000 0.02904 0.03372 = 0.02425 0.00954 0.00789 0.02271 N12 4 0.375986 0.404727 0.229051 11.00000 0.02325 0.04700 = 0.02600 0.00276 0.00185 0.02073 C101 1 0.499331 0.371605 0.209937 11.00000 0.02991 0.03717 = 0.02840 0.01313 0.00714 0.02345 AFIX 43 H101 2 0.516899 0.298187 0.231297 11.00000 -1.20000 AFIX 0 C102 1 0.525684 0.543506 0.142747 11.00000 0.04059 0.04196 = 0.03159 0.00657 -0.00588 0.02679 AFIX 43 H102 2 0.566225 0.614557 0.107032 11.00000 -1.20000 AFIX 0 C103 1 0.391844 0.515434 0.186747 11.00000 0.03804 0.04775 = 0.03359 0.00427 -0.00500 0.03114 AFIX 43 H103 2 0.322778 0.562997 0.188021 11.00000 -1.20000 AFIX 0 C104 1 0.258067 0.348224 0.291857 11.00000 0.02170 0.07047 = 0.02925 0.00406 0.00271 0.02201 AFIX 23 H10A 2 0.232967 0.238389 0.285300 11.00000 -1.20000 H10B 2 0.154379 0.345502 0.269692 11.00000 -1.20000 AFIX 0 C105 1 0.324296 0.454683 0.399599 11.00000 0.03530 0.07981 = 0.02868 0.00748 0.01065 0.03588 AFIX 23 H10C 2 0.235155 0.421541 0.437849 11.00000 -1.20000 H10D 2 0.357054 0.565761 0.404957 11.00000 -1.20000 AFIX 0 C106 1 0.471724 0.449535 0.445049 11.00000 0.03053 0.06543 = 0.03079 0.00245 0.00625 0.03005 AFIX 23 H10E 2 0.563870 0.489306 0.409830 11.00000 -1.20000 H10F 2 0.441497 0.337889 0.436714 11.00000 -1.20000 AFIX 0 C201 1 0.700882 0.190098 -0.120172 11.00000 0.01998 0.02991 = 0.01851 0.00364 -0.00342 0.00796 AFIX 43 H201 2 0.809117 0.237526 -0.133627 11.00000 -1.20000 AFIX 0 N21 4 0.659625 0.238318 -0.033923 11.00000 0.02203 0.02403 = 0.01583 0.00325 -0.00369 0.00845 N22 4 0.571291 0.066561 -0.185737 11.00000 0.02872 0.02732 = 0.01728 0.00510 -0.00068 0.01408 C202 1 0.493513 0.139013 -0.046539 11.00000 0.02418 0.03264 = 0.02283 0.00779 0.00300 0.00958 AFIX 43 H202 2 0.428077 0.143863 0.002802 11.00000 -1.20000 AFIX 0 C203 1 0.436775 0.032620 -0.140370 11.00000 0.02379 0.02694 = 0.02679 0.00686 0.00204 0.00410 AFIX 43 H203 2 0.326808 -0.048335 -0.168560 11.00000 -1.20000 AFIX 0 C204 1 0.569299 -0.013687 -0.288613 11.00000 0.03490 0.03233 = 0.01805 0.00375 0.00200 0.01559 AFIX 23 H20A 2 0.483690 -0.126642 -0.309283 11.00000 -1.20000 H20B 2 0.676962 -0.010956 -0.294722 11.00000 -1.20000 AFIX 0 C205 1 0.535372 0.062342 -0.356589 11.00000 0.03487 0.03050 = 0.01961 0.00598 0.00012 0.01344 AFIX 23 H20C 2 0.625497 0.172731 -0.339799 11.00000 -1.20000 H20D 2 0.431536 0.066680 -0.347507 11.00000 -1.20000 AFIX 0 C206 1 0.521627 -0.033024 -0.464241 11.00000 0.03400 0.03129 = 0.02091 0.00465 0.00147 0.01245 AFIX 23 H20E 2 0.627684 -0.032423 -0.473468 11.00000 -1.20000 H20F 2 0.436163 -0.144906 -0.479246 11.00000 -1.20000 AFIX 0 O1 5 0.942288 0.088957 -0.350566 11.00000 0.05657 0.04526 = 0.06939 0.00540 0.00346 0.02416 AFIX 147 H1 2 0.958671 0.173393 -0.306275 11.00000 -1.50000 AFIX 0 C1 1 1.091811 0.087365 -0.359196 11.00000 0.06567 0.07917 = 0.08757 0.00556 0.00918 0.04988 AFIX 137 H1A 2 1.144620 0.141308 -0.404987 11.00000 -1.50000 H1B 2 1.071702 -0.022992 -0.384202 11.00000 -1.50000 H1C 2 1.163973 0.142662 -0.294454 11.00000 -1.50000 AFIX 0 HKLF 4 REM DSMSAB in P-1; 120K; CG-1000 REM R1 = 0.0487 for 4272 Fo > 4sig(Fo) and 0.0503 for all 4465 data REM 282 parameters refined using 0 restraints END WGHT 0.0944 0.0000 REM Highest difference peak 1.790, deepest hole -1.490, 1-sigma level 0.162 Q1 1 0.8025 0.4001 0.0369 11.00000 0.05 1.79 Q2 1 0.8423 0.4822 0.1760 11.00000 0.05 1.61 Q3 1 0.7776 0.3264 0.0781 11.00000 0.05 1.35 Q4 1 0.8729 0.5576 0.1490 11.00000 0.05 1.22 Q5 1 0.7819 0.5232 0.1344 11.00000 0.05 1.10 ; _shelx_res_checksum 37117 _shelx_hkl_file ; 0 0 2 13819.0 744.058 1 0 0 3 19294.4 1053.72 1 0 0 4 141953. 4022.71 1 0 0 5 160241. 4594.50 1 0 0 6 120974. 3974.62 1 0 0 7 157.187 138.217 1 0 0 8 18720.7 1478.94 1 0 0 -9 57589.8 2761.15 15 0 0 9 63979.1 3012.62 1 0 0 10 59445.7 3048.20 1 0 0 -10 60938.9 2914.30 15 0 0 -11 35975.9 2242.13 15 0 0 11 31569.4 2257.22 1 0 0 -12 2589.40 608.404 15 0 0 12 1690.28 560.746 14 0 0 -13 14339.4 1389.33 15 0 0 -14 20693.2 1599.89 15 0 0 -15 23605.4 1566.37 15 0 0 -16 9814.61 835.159 15 0 1 -17 9647.81 735.307 15 0 1 -16 122.373 62.1432 15 0 1 -15 19094.6 1469.22 15 0 1 -14 75754.2 3400.84 15 0 1 -13 20983.3 1727.39 15 0 1 -13 17261.9 1295.82 12 0 1 -12 273.079 73.8971 12 0 1 -12 261.791 187.841 15 0 1 -11 698.310 317.596 15 0 1 -11 606.420 288.250 12 0 -1 11 344.328 159.860 1 0 -1 10 58792.2 2981.52 1 0 1 -10 53816.2 2646.10 15 0 -1 9 147293. 5140.05 1 0 -1 8 83894.6 3463.61 1 0 -1 7 116935. 4061.13 1 0 -1 6 134124. 4220.70 1 0 -1 5 132872. 3999.99 1 0 1 -5 138937. 3062.30 17 0 1 -4 12656.5 569.055 17 0 -1 4 11951.8 832.391 1 0 1 -3 108867. 2515.02 17 0 -1 3 102831. 2761.99 1 0 1 -2 12726.7 564.742 17 0 -1 2 13430.4 545.748 1 0 -1 1 25092.1 633.866 1 0 1 -1 26402.3 665.677 14 0 1 0 327618. 7276.60 17 0 1 0 200763. 7070.15 16 0 1 1 182186. 3864.94 1 0 1 1 176735. 3833.30 17 0 1 2 2274.15 301.832 1 0 1 3 178271. 4647.30 1 0 1 4 100055. 3260.67 1 0 1 5 26130.4 1520.78 1 0 1 6 286848. 7411.66 1 0 1 7 10285.5 1038.59 1 0 1 8 610.146 260.044 1 0 -1 -9 10364.9 1131.14 15 0 1 9 9778.39 1117.41 1 0 1 10 102125. 4527.43 14 0 -1 -10 108963. 4141.36 15 0 1 11 6556.33 1080.76 14 0 -1 -11 6950.57 942.623 15 0 -1 -12 262.844 292.635 15 0 -1 -13 9317.00 1076.55 15 0 -1 -14 23559.3 1595.33 15 0 -1 -15 39220.6 1888.09 15 0 -1 -16 23052.2 1144.36 15 0 2 -17 32924.7 1530.23 15 0 2 -16 16896.8 1256.03 15 0 2 -15 390.531 162.510 15 0 2 -15 468.174 204.977 12 0 2 -14 23878.8 1572.81 12 0 2 -14 24737.4 1808.13 15 0 2 -13 17562.1 1411.50 12 0 2 -13 18761.3 1607.37 15 0 2 -12 39274.4 2229.40 12 0 -2 12 38961.7 2638.50 1 0 2 -12 41726.4 2447.08 15 0 -2 11 830.502 396.165 1 0 2 -11 566.229 305.189 12 0 2 -11 709.315 297.229 15 0 -2 10 1220.32 435.298 1 0 2 -10 1027.80 313.394 12 0 2 -10 778.479 294.192 15 0 -2 9 23093.4 1811.61 1 0 -2 8 62721.9 2973.01 1 0 -2 7 67192.5 2886.97 1 0 2 -6 33724.1 1337.85 17 0 -2 6 31752.4 1742.67 1 0 2 -5 62264.0 1948.55 17 0 -2 5 53801.4 2172.80 1 0 2 -4 340110. 7353.41 17 0 -2 4 328893. 7374.95 1 0 2 -3 345839. 7819.21 17 0 -2 3 374383. 7528.28 1 0 -2 2 133170. 2778.02 1 0 2 -2 114133. 3168.37 17 0 2 -1 349665. 6691.29 14 0 2 -1 347714. 6700.69 16 0 2 0 641533. 12103.3 14 0 2 0 567863. 12403.3 17 0 2 1 393330. 8551.65 17 0 2 1 421052. 8505.85 14 0 2 2 20371.7 1079.71 14 0 2 3 2169.91 397.908 14 0 2 3 2671.90 396.380 1 0 2 4 97193.1 3237.09 1 0 2 4 101326. 3650.68 14 0 2 5 88937.7 3623.92 14 0 2 5 90272.3 3261.97 1 0 2 6 19803.2 1648.06 14 0 2 7 33889.8 2274.50 14 0 2 8 16729.3 1631.75 14 0 -2 -8 14786.2 1292.68 15 0 -2 -9 1040.41 327.339 15 0 2 9 1092.26 459.967 14 0 2 10 84319.7 4145.56 14 0 -2 -10 101608. 3915.40 15 0 -2 -11 51511.7 2673.33 15 0 -2 -12 13520.4 1278.27 15 0 -2 -13 635.809 251.599 15 0 -2 -14 4813.40 615.363 15 0 -2 -15 20277.2 1085.15 15 0 2 15 19978.7 1117.80 6 0 3 -17 37220.6 1632.34 15 0 3 -16 29116.0 1675.57 15 0 3 -16 31626.1 1563.35 12 0 3 -15 3606.93 624.043 15 0 3 -15 3198.39 544.480 12 0 3 -14 53151.3 2709.15 15 0 3 -14 52089.0 2576.98 12 0 3 -13 75562.1 3325.83 15 0 3 -13 75417.1 3301.08 12 0 3 -12 28491.2 1979.80 15 0 -3 12 32549.6 2399.17 1 0 3 -12 32442.0 2089.65 12 0 3 -11 63728.5 3059.95 12 0 -3 11 68596.3 3524.86 1 0 3 -10 2624.73 521.483 15 0 -3 10 4383.38 800.956 1 0 3 -10 3794.28 712.856 12 0 -3 9 48470.1 2736.60 1 0 -3 8 110781. 4197.37 1 0 -3 7 178870. 5632.72 1 0 3 -7 197160. 5069.26 17 0 -3 6 89133.5 3276.33 1 0 3 -6 101740. 3216.15 17 0 -3 5 42647.1 1847.93 1 0 3 -5 48845.8 2073.32 17 0 -3 4 227621. 5359.27 1 0 3 -4 238075. 5946.27 17 0 -3 3 222656. 4801.75 1 0 3 -3 217674. 5627.97 17 0 -3 2 140402. 3096.50 1 0 3 -2 147058. 3274.34 16 0 3 -2 146894. 3268.52 14 0 3 -1 1230.90 186.965 16 0 3 -1 1199.54 179.842 14 0 3 -1 820.939 213.643 17 0 3 0 1155.87 195.646 14 0 3 0 1386.52 265.303 17 0 3 1 138225. 3838.36 17 0 3 1 141423. 3613.41 14 0 3 2 304486. 7206.15 14 0 3 3 162005. 4869.71 14 0 3 4 13394.4 1279.92 14 0 3 5 7202.67 1028.54 14 0 3 6 35320.4 2452.02 14 0 3 7 32283.1 2397.73 14 0 3 7 26274.6 1859.42 3 0 -3 -8 9875.28 1093.14 15 0 3 8 11665.5 1428.74 14 0 3 9 3840.10 831.737 14 0 -3 -9 4469.18 737.841 15 0 3 10 53065.7 2774.21 7 0 -3 -10 52470.0 2661.41 15 0 3 11 34288.4 2068.35 7 0 -3 -11 36813.2 2094.44 15 0 -3 -12 12295.2 1081.81 15 0 -3 -13 866.280 230.656 15 0 3 14 2103.44 367.117 6 0 4 -17 18503.1 1027.46 12 0 4 -16 21124.7 1307.63 12 0 4 -16 18900.6 1284.97 9 0 4 -15 2341.07 455.121 15 0 4 -15 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5103.79 920.026 7 0 4 6 3650.11 742.862 8 0 4 7 13009.1 1631.55 14 0 4 7 16134.1 1634.25 7 0 4 8 51359.0 2884.85 7 0 4 8 34302.0 2665.69 14 0 4 9 20958.2 1737.90 7 0 4 10 3732.38 636.266 7 0 4 11 15329.3 1203.72 7 0 4 12 24931.0 1638.21 6 0 4 13 16844.9 1114.14 6 0 5 -17 43414.6 1701.70 12 0 5 -17 35433.4 1549.14 9 0 5 -16 45096.4 2120.07 9 0 5 -16 44561.7 2053.29 12 0 5 -15 24065.3 1720.22 9 0 5 -15 25193.0 1676.22 12 0 5 -14 1814.32 490.261 12 0 5 -13 12489.6 1347.87 12 0 5 -12 7259.76 1020.22 12 0 5 -11 56622.5 2924.60 13 0 5 -11 74118.9 3513.52 12 0 5 -10 5196.58 879.767 13 0 5 -10 7060.60 1036.52 12 0 5 -9 92.0698 250.552 13 0 5 -9 448.668 229.677 12 0 5 -8 17561.2 1670.63 13 0 5 -8 17840.1 1632.91 12 0 5 -6 263457. 7911.97 17 0 5 -5 68867.1 3384.83 17 0 5 -4 22132.1 1066.03 16 0 5 -4 26862.3 1950.37 17 0 5 -3 66258.2 3120.45 17 0 5 -2 75343.9 3227.98 17 0 5 -2 68613.5 2165.34 14 0 5 -1 43817.5 1675.61 14 0 5 0 13039.9 903.224 14 0 5 1 261.858 153.232 14 0 5 2 50857.6 2422.80 14 0 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8888.15 1283.09 2 -9 4 2 29408.8 2308.26 15 9 -4 -2 32282.7 2451.86 2 -9 4 1 54996.2 3255.32 15 9 -4 -1 57441.4 3361.03 2 -9 4 0 18110.0 1806.30 15 9 -4 0 17326.5 1835.89 2 -9 4 -1 371.467 301.654 15 9 -4 1 248.325 196.264 2 -9 4 -2 11412.5 1461.58 15 9 -4 2 12742.6 1569.82 2 -9 4 -3 39646.9 2845.40 15 9 -4 3 44101.1 3005.99 2 -9 4 -4 57874.5 3417.84 15 9 -4 4 54555.0 3375.88 2 -9 4 -5 11415.0 1417.25 15 9 -4 5 11094.5 1365.01 2 -9 4 -6 2586.03 600.649 15 9 -4 6 2635.82 614.761 2 -9 4 -7 45391.0 2660.07 15 9 -4 7 43395.6 2285.95 2 -9 4 -8 26271.1 1785.31 15 -9 4 -9 22097.4 1420.53 15 -9 4 -10 384.341 148.120 15 9 -3 -11 15208.6 996.459 15 9 -3 -10 17710.5 1267.49 15 9 -3 -9 5231.55 749.143 15 9 -3 -9 6873.29 960.557 2 9 -3 -8 3402.69 782.168 2 9 -3 -7 8574.19 1242.37 2 9 -3 -6 23811.2 2124.79 2 9 -3 -5 27112.0 2250.85 2 9 -3 -4 9911.64 1366.92 2 9 -3 -3 379.221 320.604 2 -9 3 2 36967.0 2679.12 15 9 -3 -2 35010.6 2610.46 2 -9 3 1 101022. 4688.36 15 9 -3 -1 96466.3 4578.20 2 -9 3 0 65279.5 3669.58 15 9 -3 0 59556.2 3562.55 2 -9 3 -1 668.421 511.392 15 9 -3 1 234.789 214.746 2 -9 3 -2 16494.1 1799.14 15 9 -3 2 17258.8 1822.48 2 -9 3 -3 44539.9 3015.70 15 9 -3 3 41374.5 2850.20 2 -9 3 -4 31985.1 2508.99 15 9 -3 4 30017.7 2274.74 2 -9 3 -5 21178.8 1939.82 15 9 -3 5 19273.0 1607.82 2 -9 3 -6 463.549 312.738 15 -9 3 -7 34413.0 2154.86 15 -9 3 -8 12661.2 1109.97 15 -9 3 -9 12445.4 918.941 15 9 -2 -11 7337.91 694.687 15 9 -2 -10 10755.5 993.327 15 9 -2 -9 5510.56 758.905 15 9 -2 -9 6596.04 977.369 2 9 -2 -8 272.621 313.800 2 9 -2 -7 20554.6 1942.78 2 9 -2 -6 19796.6 1947.95 2 9 -2 -5 36937.1 2706.71 2 9 -2 -4 9894.11 1360.64 2 9 -2 -3 8920.13 1328.76 2 -9 2 2 12357.6 1497.73 15 9 -2 -2 11478.0 1513.42 2 -9 2 1 53352.0 3251.99 15 9 -2 -1 51047.3 3265.09 2 -9 2 0 75871.9 3985.52 15 9 -2 0 70123.5 3925.00 2 -9 2 -1 4420.52 893.935 15 9 -2 1 3800.82 884.317 2 -9 2 -2 1249.63 468.280 15 9 -2 2 1616.67 573.462 2 -9 2 -3 6318.58 1074.34 15 9 -2 3 4865.08 855.865 2 -9 2 -4 48216.5 3001.32 15 -9 2 -5 47869.7 2832.94 15 -9 2 -6 33523.7 2144.21 15 -9 2 -7 1016.08 322.772 15 -9 2 -8 2019.63 349.448 15 9 -1 -11 912.200 231.308 15 9 -1 -10 12503.9 1003.30 15 9 -1 -10 10319.2 857.308 12 9 -1 -9 30181.2 1788.37 15 9 -1 -9 37649.1 2335.01 2 9 -1 -8 9461.21 1228.98 2 9 -1 -7-13.0799 177.087 2 9 -1 -6 422.817 158.319 2 9 -1 -5 25520.6 2258.65 2 9 -1 -4 18472.8 1964.47 2 9 -1 -3 24242.2 2252.56 2 -9 1 2 2078.63 493.842 15 9 -1 -2 1655.01 538.247 2 -9 1 1 21428.3 1915.48 15 9 -1 -1 19377.6 2012.76 2 9 -1 0 65858.7 3769.39 2 -9 1 0 78128.8 3861.75 15 9 -1 1 22751.3 1977.18 2 -9 1 -1 29804.0 2271.30 15 -9 1 -2 566.271 308.138 15 -9 1 -3 8186.86 1115.08 15 -9 1 -4 7842.65 1037.05 15 -9 1 -5 16905.0 1381.02 15 -9 1 -6 14639.4 1100.15 15 9 -1 6 13254.9 1022.69 10 9 0 -10 3416.65 433.341 15 9 0 -10 4560.56 553.677 12 9 0 -9 14037.7 1030.23 15 9 0 -8 18464.3 1401.53 13 9 0 -8 22416.4 1851.23 2 9 0 -7-185.216 236.666 2 9 0 -7 223.946 213.650 13 9 0 -6 316.402 384.388 2 9 0 -5 19138.6 1985.46 2 9 0 -4 18658.8 1999.31 2 9 0 -3 18335.4 1980.56 2 9 0 -3 15280.4 1391.92 10 9 0 -2 712.965 368.488 2 9 0 -2 1073.25 421.358 10 9 0 -1 2753.46 682.855 10 -9 0 0 32466.8 2215.56 15 -9 0 -1 36363.1 2294.02 15 -9 0 -2 7460.14 945.515 15 -9 0 -3-310.131 196.161 15 9 0 3 183.803 137.031 10 -9 0 -4 1390.33 314.471 15 9 0 4 1448.16 330.554 10 9 0 5 8399.42 727.490 10 9 1 -10 908.530 208.603 12 9 1 -8 16720.8 1244.23 13 9 1 -7 7250.59 921.652 13 9 1 -6 3112.50 690.207 13 9 1 -6 2147.07 625.891 2 9 1 -5 6393.69 1064.51 13 9 1 -3 11762.2 1102.82 10 9 1 -2 25366.2 1813.42 10 9 1 -1 2154.76 561.374 10 9 1 0 5509.22 862.525 10 9 1 1 26733.2 1649.63 13 9 1 1 37005.7 2166.47 10 9 1 2 23488.4 1533.90 10 9 1 3 801.425 162.723 10 9 2 -8 15272.4 1051.91 12 9 2 -7 13326.5 1129.37 13 9 2 -6 8917.87 1040.73 13 9 2 -5-40.6427 118.593 13 9 2 -4 19646.4 1777.61 13 9 2 -3 14760.3 1475.05 13 9 2 -2 12013.6 1189.91 13 9 2 -2 9148.27 867.304 10 9 2 -1 4015.41 554.229 10 9 2 0-298.512 106.498 10 -10 10 0 4786.75 758.572 8 -10 10 -1 23646.5 1826.65 8 -10 10 -2 12483.2 1302.98 8 -10 10 -3 1830.91 429.952 8 -10 10 -4 1567.23 372.324 5 -10 10 -5 12331.2 1040.20 5 -10 9 3 8057.59 816.888 8 -10 9 2 7432.12 919.512 8 -10 9 1 5540.06 918.085 8 -10 9 0 655.611 423.666 8 -10 9 -1 6947.00 726.229 5 -10 9 -1 13086.7 1557.63 8 10 -9 2 9222.00 907.846 2 -10 9 -2 12051.8 1484.84 8 10 -9 3 4373.49 651.135 2 -10 9 -3 4183.84 819.342 8 -10 9 -4 160.538 151.308 8 10 -9 4 184.226 101.427 2 10 -9 5 12709.8 1157.91 2 10 -9 6 15957.3 1264.72 2 10 -9 7 28240.0 1606.82 2 -10 8 4 1368.56 323.571 8 -10 8 3 13639.7 1280.19 8 -10 8 2 26215.4 2018.24 8 -10 8 1 7914.60 1180.53 8 10 -8 -1 8193.48 883.983 2 -10 8 0 643.973 351.674 8 10 -8 0 546.656 147.399 2 10 -8 1 15341.2 1343.43 2 -10 8 -1 15839.6 1917.83 8 10 -8 2 39864.7 2305.54 2 -10 8 -2 38277.3 3002.55 8 10 -8 3 37113.5 2281.62 2 -10 8 -3 32700.0 2613.96 8 10 -8 4 4549.36 776.945 2 -10 8 -4 3287.97 733.844 8 -10 8 -5 309.358 214.965 8 10 -8 5 375.354 222.511 2 10 -8 6 5178.16 786.952 2 10 -8 7 24660.9 1624.82 2 10 -8 8 27039.1 1508.46 2 -10 7 6 18197.5 1316.07 3 -10 7 5 11064.9 978.820 8 -10 7 5 11276.3 1173.53 3 -10 7 4 182.378 210.076 8 -10 7 4 475.468 269.889 3 -10 7 3 21115.4 1760.35 8 10 -7 -3 19592.8 1491.45 2 -10 7 2 8874.08 1236.99 8 10 -7 -2 9704.99 1049.34 2 10 -7 -1 24617.8 1820.24 2 -10 7 1 21686.3 2115.12 8 10 -7 0 10460.7 1198.72 2 -10 7 0 8109.81 1318.92 8 10 -7 1 1395.06 503.003 2 10 -7 2 23206.0 1876.61 2 10 -7 3 29163.3 2191.86 2 10 -7 4 23692.9 1933.42 2 -10 7 -5 2453.82 537.460 8 10 -7 5 2811.12 620.447 2 10 -7 6 1569.40 429.014 2 10 -7 7 13744.7 1211.70 2 10 -7 8 27856.0 1523.09 2 -10 6 7 1095.10 336.153 3 10 -6 -6 6981.74 718.577 15 -10 6 5 11546.3 1110.72 8 10 -6 -5 13619.0 1225.85 2 -10 6 4 4349.85 759.262 8 10 -6 -4 3830.06 686.032 2 -10 6 3 17750.3 1704.22 8 10 -6 -3 19928.2 1667.68 2 10 -6 -2 10349.2 1218.71 2 10 -6 -1 18042.3 1670.74 2 10 -6 0 10340.2 1284.22 2 10 -6 1 602.518 424.353 2 -10 6 -2 13697.4 1383.30 15 10 -6 2 17624.4 1740.79 2 -10 6 -3 30818.2 2130.10 15 10 -6 3 41636.0 2729.91 2 -10 6 -4 7493.65 992.256 15 10 -6 4 10580.1 1301.66 2 -10 6 -5 9300.00 1064.73 15 10 -6 5 11676.3 1300.42 2 -10 6 -6 1091.21 343.493 15 10 -6 6 1262.95 399.628 2 -10 6 -7 5537.71 677.242 15 10 -6 7 7432.12 813.176 2 10 -6 8 26062.7 1343.27 2 10 -5 -8 2092.72 354.117 15 10 -5 -7 1031.80 295.490 15 10 -5 -7 586.393 264.382 2 10 -5 -6 13670.6 1307.51 2 -10 5 5 21052.0 1608.29 8 10 -5 -5 25764.1 1931.62 2 10 -5 -4 32219.9 2257.94 2 10 -5 -3 3059.78 696.716 2 10 -5 -2 305.062 286.968 2 10 -5 -1 10019.2 1316.11 2 10 -5 0 20165.9 1845.39 2 -10 5 -1 9662.55 1196.77 15 10 -5 1 11580.7 1453.04 2 -10 5 -2 321.924 271.968 15 10 -5 2 1731.61 565.865 2 -10 5 -3 6233.78 960.033 15 10 -5 3 6426.08 1105.81 2 -10 5 -4 28898.9 2090.58 15 10 -5 4 33895.6 2341.94 2 -10 5 -5 26082.4 1876.29 15 10 -5 5 28056.5 1954.23 2 -10 5 -6 7207.60 870.618 15 10 -5 6 7195.53 851.470 2 -10 5 -7 4409.06 597.907 15 10 -5 7 3909.29 501.497 2 10 -4 -9 13947.1 911.401 15 10 -4 -8 4195.62 564.943 15 10 -4 -8 3735.88 602.332 2 10 -4 -7 78.6621 81.7746 2 10 -4 -6 8520.78 1119.64 2 10 -4 -5 17109.4 1640.89 2 10 -4 -4 40061.2 2696.26 2 10 -4 -3 426.741 354.399 2 10 -4 -2 2267.54 643.986 2 10 -4 -1 21157.9 2030.93 2 -10 4 0 38991.0 2580.95 15 10 -4 0 45814.1 2936.02 2 -10 4 -1 27379.8 2149.14 15 10 -4 1 30687.8 2345.01 2 -10 4 -2 6867.09 1031.95 15 10 -4 2 6823.52 1101.44 2 -10 4 -3 1967.78 517.411 15 10 -4 3 2313.60 530.842 2 -10 4 -4 6263.44 939.679 15 10 -4 4 6967.79 923.770 2 -10 4 -5 15963.3 1418.55 15 10 -4 5 14743.1 1225.67 2 -10 4 -6 22400.6 1550.67 15 -10 4 -7-5.28675 96.2790 15 10 -3 -9 12850.8 921.649 15 10 -3 -8 24736.8 1520.89 15 10 -3 -8 30506.3 1898.28 2 10 -3 -7 4475.21 773.156 2 10 -3 -6 231.656 107.788 2 10 -3 -5 1973.25 493.757 2 10 -3 -4 19966.1 1844.52 2 10 -3 -3 7705.39 1174.26 2 10 -3 -2 537.982 273.517 2 10 -3 -1 1130.84 473.162 2 -10 3 0 16678.9 1638.81 15 10 -3 0 14920.1 1673.32 2 -10 3 -1 19570.8 1792.54 15 10 -3 1 18972.6 1775.73 2 -10 3 -2 14264.1 1482.13 15 10 -3 2 14295.9 1494.94 2 -10 3 -3 4405.83 794.861 15 10 -3 3 3569.26 660.620 2 -10 3 -4 11454.6 1205.88 15 -10 3 -5 29945.7 1855.15 15 -10 3 -6 44763.0 2033.37 15 10 -2 -9 8865.46 724.227 15 10 -2 -8 8058.26 790.850 15 10 -2 -8 10606.5 1097.23 2 10 -2 -7 2784.66 608.455 2 10 -2 -6 1638.23 494.913 2 10 -2 -5 11049.5 1312.35 2 10 -2 -4 28528.6 2242.90 2 10 -2 -3 33001.1 2441.32 2 10 -2 -2 8760.82 1193.47 2 10 -2 -1-186.581 179.543 2 -10 2 0 15698.3 1522.11 15 10 -2 0 13177.1 1456.80 2 -10 2 -1 19851.9 1701.15 15 10 -2 1 14714.8 1406.13 2 -10 2 -2 20704.6 1689.43 15 -10 2 -3 2549.14 544.978 15 -10 2 -4 4994.38 669.465 15 -10 2 -5 21034.2 1246.41 15 10 -2 5 18992.6 1178.53 10 10 -1 -7 13902.3 1317.41 2 10 -1 -6 2620.55 615.811 2 10 -1 -6 2219.22 445.103 13 10 -1 -5 53.6941 164.697 2 10 -1 -4 5518.87 917.962 2 10 -1 -3 14806.2 1568.17 2 10 -1 -2 4704.32 824.820 2 10 -1 -2 4049.11 597.962 10 10 -1 -1 2336.14 500.841 10 10 -1 0 508.046 275.701 10 10 -1 1 6189.25 828.664 10 10 -1 2 19232.6 1416.59 10 10 -1 3 13642.5 1049.31 10 10 0 -6 7451.29 806.365 13 10 0 -5 622.265 254.752 13 10 0 -4 4013.91 727.752 13 10 0 -3 3914.43 721.028 13 10 0 -1 7640.73 927.788 13 10 0 0 104.510 103.071 13 -11 8 1 16524.2 1371.88 8 -11 8 0 22424.7 1740.74 8 -11 8 -1 7432.82 998.653 8 -11 8 -2-426.043 295.501 8 11 -8 2 141.096 182.386 2 11 -8 3 18835.3 1343.31 2 -11 7 3 5026.18 655.531 8 -11 7 2-165.496 216.119 8 11 -7 -2 13.4815 118.173 2 -11 7 1 5537.59 838.006 8 11 -7 -1 5800.35 748.210 2 11 -7 0 11604.1 1125.75 2 -11 7 0 10642.6 1275.72 8 11 -7 1 12085.9 1152.39 2 -11 7 -1 10256.3 1259.49 8 -11 7 -2 2310.88 578.098 8 11 -7 2 2866.24 580.592 2 11 -7 3 17065.1 1377.68 2 -11 7 -3 13014.0 1216.58 8 11 -7 4 7681.08 855.026 2 11 -6 -4 23335.6 1474.44 2 -11 6 3 4174.51 653.600 8 11 -6 -3 4538.65 700.645 2 -11 6 2 3413.84 660.326 8 11 -6 -2 5406.75 782.433 2 -11 6 1 3949.27 767.203 8 11 -6 -1 4478.30 747.475 2 11 -6 0 26116.8 1855.65 2 11 -6 1 23790.3 1794.32 2 11 -6 2 13802.3 1317.15 2 11 -6 3-316.993 226.488 2 11 -6 4 8921.14 929.574 2 11 -5 -5 4162.96 640.881 2 -11 5 4 13050.2 1076.26 8 11 -5 -4 17511.5 1426.54 2 -11 5 3 6458.68 843.544 8 11 -5 -3 8179.69 1000.77 2 11 -5 -2 9846.16 1156.73 2 11 -5 -1 780.478 282.392 2 11 -5 0 14474.5 1428.61 2 11 -5 1 8429.74 1081.54 2 11 -5 2 12079.0 1183.05 2 11 -5 3 345.539 225.530 2 11 -4 -5 157.034 96.3265 2 11 -4 -4 10721.0 1143.90 2 11 -4 -3 15957.5 1462.46 2 11 -4 -2 20253.6 1701.69 2 11 -4 -1 5065.61 839.816 2 11 -4 0 6937.19 949.210 2 11 -4 1 11156.4 1141.05 2 11 -4 2 13654.2 1145.18 2 11 -3 -5 1663.88 435.677 2 11 -3 -4 1919.51 498.607 2 11 -3 -3 9208.77 1088.27 2 11 -3 -2 14334.1 1371.81 2 11 -3 -1 8746.71 1013.02 2 0 0 0 0.00 0.00 0 TITL DSMSAB in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 9.244422 10.011578 14.465915 107.3708 91.2692 116.6224 ZERR 1.00 0.000972 0.000790 0.001342 0.0076 0.0082 0.0095 LATT 1 SFAC C H N O Cd UNIT 40.00 22.00 8.00 8.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 78268 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 Cd1 Cd 0.82342(3) 0.43751(2) 0.10566(2) 0.01700(12) Uani 1 1 d . . . . . O11 O 0.8214(3) 0.3351(3) 0.23614(19) 0.0229(6) Uani 1 1 d . . . . . O12 O 0.9888(4) 0.5917(3) 0.2714(2) 0.0270(6) Uani 1 1 d . . . . . C11 C 0.9220(5) 0.4711(4) 0.2964(3) 0.0202(7) Uani 1 1 d . . . . . C12 C 0.9618(4) 0.4865(4) 0.4024(3) 0.0179(7) Uani 1 1 d . . . . . C13 C 0.9005(5) 0.3518(5) 0.4295(3) 0.0214(7) Uani 1 1 d . . . . . H13 H 0.8321 0.2501 0.3812 0.026 Uiso 1 1 calc R U . . . C14 C 1.0623(5) 0.6362(5) 0.4739(3) 0.0219(7) Uani 1 1 d . . . . . H14 H 1.1048 0.7292 0.4564 0.026 Uiso 1 1 calc R U . . . O21 O 1.0434(4) 0.4021(3) 0.0619(2) 0.0233(6) Uani 1 1 d . . . . . O22 O 1.1088(3) 0.3317(3) -0.0862(2) 0.0248(6) Uani 1 1 d . . . . . C21 C 1.0625(5) 0.3070(4) -0.0082(3) 0.0201(7) Uani 1 1 d . . . . . C22 C 1.0299(4) 0.1469(4) -0.0046(3) 0.0188(7) Uani 1 1 d . . . . . C23 C 0.9662(5) 0.1022(5) 0.0740(3) 0.0236(8) Uani 1 1 d . . . . . H23 H 0.9436 0.1721 0.1248 0.028 Uiso 1 1 calc R U . . . C24 C 1.0643(5) 0.0447(5) -0.0782(3) 0.0244(8) Uani 1 1 d . . . . . H24 H 1.1088 0.0756 -0.1315 0.029 Uiso 1 1 calc R U . . . N11 N 0.5935(5) 0.4520(4) 0.1583(3) 0.0259(7) Uani 1 1 d . . . . . N12 N 0.3760(4) 0.4047(5) 0.2291(3) 0.0330(8) Uani 1 1 d . . . . . C101 C 0.4993(5) 0.3716(5) 0.2099(3) 0.0283(8) Uani 1 1 d . . . . . H101 H 0.5169 0.2982 0.2313 0.034 Uiso 1 1 calc R U . . . C102 C 0.5257(6) 0.5435(6) 0.1427(3) 0.0369(10) Uani 1 1 d . . . . . H102 H 0.5662 0.6146 0.1070 0.044 Uiso 1 1 calc R U . . . C103 C 0.3918(6) 0.5154(6) 0.1867(4) 0.0381(10) Uani 1 1 d . . . . . H103 H 0.3228 0.5630 0.1880 0.046 Uiso 1 1 calc R U . . . C104 C 0.2581(6) 0.3482(7) 0.2919(4) 0.0438(12) Uani 1 1 d . . . . . H10A H 0.2330 0.2384 0.2853 0.053 Uiso 1 1 calc R U . . . H10B H 0.1544 0.3455 0.2697 0.053 Uiso 1 1 calc R U . . . C105 C 0.3243(7) 0.4547(8) 0.3996(4) 0.0473(13) Uani 1 1 d . . . . . H10C H 0.2352 0.4215 0.4378 0.057 Uiso 1 1 calc R U . . . H10D H 0.3571 0.5658 0.4050 0.057 Uiso 1 1 calc R U . . . C106 C 0.4717(6) 0.4495(7) 0.4450(4) 0.0429(12) Uani 1 1 d . . . . . H10E H 0.5639 0.4893 0.4098 0.051 Uiso 1 1 calc R U . . . H10F H 0.4415 0.3379 0.4367 0.051 Uiso 1 1 calc R U . . . C201 C 0.7009(5) 0.1901(5) -0.1202(3) 0.0257(8) Uani 1 1 d . . . . . H201 H 0.8091 0.2375 -0.1336 0.031 Uiso 1 1 calc R U . . . N21 N 0.6596(4) 0.2383(4) -0.0339(2) 0.0227(7) Uani 1 1 d . . . . . N22 N 0.5713(4) 0.0666(4) -0.1857(2) 0.0249(7) Uani 1 1 d . . . . . C202 C 0.4935(5) 0.1390(5) -0.0465(3) 0.0286(8) Uani 1 1 d . . . . . H202 H 0.4281 0.1439 0.0028 0.034 Uiso 1 1 calc R U . . . C203 C 0.4368(5) 0.0326(5) -0.1404(3) 0.0297(9) Uani 1 1 d . . . . . H203 H 0.3268 -0.0483 -0.1686 0.036 Uiso 1 1 calc R U . . . C204 C 0.5693(6) -0.0137(5) -0.2886(3) 0.0299(9) Uani 1 1 d . . . . . H20A H 0.4837 -0.1266 -0.3093 0.036 Uiso 1 1 calc R U . . . H20B H 0.6770 -0.0110 -0.2947 0.036 Uiso 1 1 calc R U . . . C205 C 0.5354(6) 0.0623(5) -0.3566(3) 0.0299(9) Uani 1 1 d . . . . . H20C H 0.6255 0.1727 -0.3398 0.036 Uiso 1 1 calc R U . . . H20D H 0.4315 0.0667 -0.3475 0.036 Uiso 1 1 calc R U . . . C206 C 0.5216(6) -0.0330(5) -0.4642(3) 0.0312(9) Uani 1 1 d . . . . . H20E H 0.6277 -0.0324 -0.4735 0.037 Uiso 1 1 calc R U . . . H20F H 0.4362 -0.1449 -0.4792 0.037 Uiso 1 1 calc R U . . . O1 O 0.9423(5) 0.0890(5) -0.3506(4) 0.0609(11) Uani 1 1 d . . . . . H1 H 0.9587 0.1734 -0.3063 0.091 Uiso 1 1 calc R U . . . C1 C 1.0918(10) 0.0874(10) -0.3592(7) 0.077(2) Uani 1 1 d . . . . . H1A H 1.1446 0.1413 -0.4050 0.116 Uiso 1 1 calc R U . . . H1B H 1.0717 -0.0230 -0.3842 0.116 Uiso 1 1 calc R U . . . H1C H 1.1640 0.1427 -0.2945 0.116 Uiso 1 1 calc R U . . . 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 0.01917(18) 0.01786(18) 0.01387(17) 0.00569(11) -0.00001(11) 0.00873(13) O11 0.0272(14) 0.0245(13) 0.0158(12) 0.0038(10) -0.0015(10) 0.0135(11) O12 0.0360(16) 0.0268(14) 0.0180(13) 0.0100(11) 0.0027(11) 0.0136(13) C11 0.0207(17) 0.0270(18) 0.0147(16) 0.0049(14) -0.0006(13) 0.0144(15) C12 0.0167(17) 0.0216(17) 0.0140(15) 0.0049(14) 0.0012(13) 0.0089(14) C13 0.0171(17) 0.0227(17) 0.0174(17) 0.0028(13) -0.0037(13) 0.0067(14) C14 0.0200(18) 0.0252(18) 0.0190(17) 0.0070(15) 0.0031(14) 0.0102(15) O21 0.0214(14) 0.0199(13) 0.0298(15) 0.0054(11) 0.0008(11) 0.0129(11) O22 0.0301(15) 0.0193(12) 0.0270(14) 0.0109(11) 0.0047(11) 0.0115(11) C21 0.0192(17) 0.0191(16) 0.0234(18) 0.0107(14) -0.0010(14) 0.0084(14) C22 0.0163(17) 0.0199(16) 0.0231(18) 0.0090(14) 0.0031(13) 0.0099(14) C23 0.031(2) 0.0261(18) 0.0213(18) 0.0109(15) 0.0092(15) 0.0177(17) C24 0.030(2) 0.0257(18) 0.0222(18) 0.0125(15) 0.0096(15) 0.0147(16) N11 0.0290(18) 0.0337(19) 0.0243(17) 0.0095(15) 0.0079(14) 0.0227(16) N12 0.0232(17) 0.047(2) 0.0260(18) 0.0028(16) 0.0018(14) 0.0207(17) C101 0.030(2) 0.037(2) 0.028(2) 0.0131(17) 0.0071(16) 0.0234(18) C102 0.041(3) 0.042(2) 0.032(2) 0.0066(19) -0.0059(19) 0.027(2) C103 0.038(2) 0.048(3) 0.034(2) 0.004(2) -0.0050(19) 0.031(2) C104 0.022(2) 0.070(3) 0.029(2) 0.004(2) 0.0027(17) 0.022(2) C105 0.035(3) 0.080(4) 0.029(2) 0.007(2) 0.011(2) 0.036(3) C106 0.031(2) 0.065(3) 0.031(2) 0.002(2) 0.0062(19) 0.030(2) C201 0.0200(18) 0.0299(19) 0.0185(17) 0.0036(15) -0.0034(14) 0.0080(16) N21 0.0220(16) 0.0240(16) 0.0158(15) 0.0032(13) -0.0037(12) 0.0084(13) N22 0.0287(17) 0.0273(16) 0.0173(15) 0.0051(13) -0.0007(13) 0.0141(14) C202 0.024(2) 0.033(2) 0.0228(19) 0.0078(16) 0.0030(15) 0.0096(17) C203 0.024(2) 0.027(2) 0.027(2) 0.0069(16) 0.0020(16) 0.0041(16) C204 0.035(2) 0.032(2) 0.0180(19) 0.0038(16) 0.0020(16) 0.0156(18) C205 0.035(2) 0.030(2) 0.0196(19) 0.0060(16) 0.0001(16) 0.0134(18) C206 0.034(2) 0.031(2) 0.0209(19) 0.0046(17) 0.0015(16) 0.0125(18) O1 0.057(3) 0.045(2) 0.069(3) 0.005(2) 0.003(2) 0.024(2) C1 0.066(4) 0.079(5) 0.088(6) 0.006(4) 0.009(4) 0.050(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O11 Cd1 O12 54.22(9) . . yes O11 Cd1 C11 27.25(10) . . ? O12 Cd1 C11 27.02(11) . . ? O21 Cd1 O11 90.18(10) . . yes O21 Cd1 O12 86.53(10) . . yes O21 Cd1 C11 89.37(11) . . ? O21 Cd1 N11 173.57(11) . . yes O22 Cd1 O11 139.13(10) 2_765 . yes O22 Cd1 O12 86.97(10) 2_765 . yes O22 Cd1 C11 112.83(11) 2_765 . ? O22 Cd1 O21 100.73(10) 2_765 . yes O22 Cd1 N11 85.42(12) 2_765 . yes O22 Cd1 N21 108.86(11) 2_765 . yes N11 Cd1 O11 83.89(11) . . yes N11 Cd1 O12 91.99(12) . . yes N11 Cd1 C11 86.49(12) . . ? N21 Cd1 O11 110.33(11) . . yes N21 Cd1 O12 164.17(12) . . yes N21 Cd1 C11 137.57(12) . . ? N21 Cd1 O21 90.41(11) . . yes N21 Cd1 N11 89.32(13) . . yes C11 O11 Cd1 92.5(2) . . ? C11 O12 Cd1 90.6(2) . . ? O11 C11 Cd1 60.28(18) . . ? O11 C11 C12 117.9(3) . . ? O12 C11 Cd1 62.41(19) . . ? O12 C11 O11 122.5(3) . . ? O12 C11 C12 119.6(3) . . ? C12 C11 Cd1 175.3(3) . . ? C13 C12 C11 120.3(3) . . ? C13 C12 C14 119.3(3) . . ? C14 C12 C11 120.4(3) . . ? C12 C13 H13 119.5 . . ? C14 C13 C12 120.9(4) 2_766 . ? C14 C13 H13 119.5 2_766 . ? C12 C14 H14 120.1 . . ? C13 C14 C12 119.8(4) 2_766 . ? C13 C14 H14 120.1 2_766 . ? C21 O21 Cd1 134.5(3) . . ? C21 O22 Cd1 121.3(2) . 2_765 ? O21 C21 O22 125.5(3) . . ? O21 C21 C22 120.0(3) . . ? O22 C21 C22 114.5(3) . . ? C23 C22 C21 119.3(3) . . ? C24 C22 C21 120.8(3) . . ? C24 C22 C23 119.8(3) . . ? C22 C23 H23 120.1 . . ? C24 C23 C22 119.8(4) 2_755 . ? C24 C23 H23 120.1 2_755 . ? C22 C24 H24 119.8 . . ? C23 C24 C22 120.3(4) 2_755 . ? C23 C24 H24 119.8 2_755 . ? C101 N11 Cd1 126.0(3) . . ? C101 N11 C102 105.3(4) . . ? C102 N11 Cd1 128.6(3) . . ? C101 N12 C103 106.7(4) . . ? C101 N12 C104 126.7(4) . . ? C103 N12 C104 126.2(4) . . ? N11 C101 N12 112.4(4) . . ? N11 C101 H101 123.8 . . ? N12 C101 H101 123.8 . . ? N11 C102 H102 125.5 . . ? C103 C102 N11 109.1(4) . . ? C103 C102 H102 125.5 . . ? N12 C103 H103 126.7 . . ? C102 C103 N12 106.5(4) . . ? C102 C103 H103 126.7 . . ? N12 C104 H10A 109.3 . . ? N12 C104 H10B 109.3 . . ? N12 C104 C105 111.7(4) . . ? H10A C104 H10B 107.9 . . ? C105 C104 H10A 109.3 . . ? C105 C104 H10B 109.3 . . ? C104 C105 H10C 108.9 . . ? C104 C105 H10D 108.9 . . ? C104 C105 C106 113.4(4) . . ? H10C C105 H10D 107.7 . . ? C106 C105 H10C 108.9 . . ? C106 C105 H10D 108.9 . . ? C105 C106 C106 111.8(5) . 2_666 ? C105 C106 H10E 109.3 . . ? C105 C106 H10F 109.3 . . ? C106 C106 H10E 109.3 2_666 . ? C106 C106 H10F 109.3 2_666 . ? H10E C106 H10F 107.9 . . ? N21 C201 H201 124.2 . . ? N21 C201 N22 111.6(4) . . ? N22 C201 H201 124.2 . . ? C201 N21 Cd1 128.3(3) . . ? C201 N21 C202 105.2(3) . . ? C202 N21 Cd1 126.5(3) . . ? C201 N22 C203 107.6(3) . . ? C201 N22 C204 126.8(4) . . ? C203 N22 C204 125.6(4) . . ? N21 C202 H202 125.1 . . ? C203 C202 N21 109.9(4) . . ? C203 C202 H202 125.1 . . ? N22 C203 H203 127.1 . . ? C202 C203 N22 105.8(4) . . ? C202 C203 H203 127.1 . . ? N22 C204 H20A 109.1 . . ? N22 C204 H20B 109.1 . . ? N22 C204 C205 112.4(3) . . ? H20A C204 H20B 107.9 . . ? C205 C204 H20A 109.1 . . ? C205 C204 H20B 109.1 . . ? C204 C205 H20C 109.5 . . ? C204 C205 H20D 109.5 . . ? C204 C205 C206 110.5(4) . . ? H20C C205 H20D 108.1 . . ? C206 C205 H20C 109.5 . . ? C206 C205 H20D 109.5 . . ? C205 C206 H20E 109.1 . . ? C205 C206 H20F 109.1 . . ? C206 C206 C205 112.6(5) 2_654 . ? C206 C206 H20E 109.1 2_654 . ? C206 C206 H20F 109.1 2_654 . ? H20E C206 H20F 107.8 . . ? C1 O1 H1 109.5 . . ? O1 C1 H1A 109.5 . . ? O1 C1 H1B 109.5 . . ? O1 C1 H1C 109.5 . . ? H1A C1 H1B 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 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 O11 2.399(3) . yes Cd1 O12 2.446(3) . yes Cd1 C11 2.759(4) . ? Cd1 O21 2.287(3) . yes Cd1 O22 2.216(3) 2_765 yes Cd1 N11 2.324(4) . yes Cd1 N21 2.259(3) . yes O11 C11 1.265(5) . ? O12 C11 1.254(5) . ? C11 C12 1.514(5) . ? C12 C13 1.391(5) . ? C12 C14 1.401(5) . ? C13 H13 0.9500 . ? C13 C14 1.388(5) 2_766 ? C14 C13 1.388(5) 2_766 ? C14 H14 0.9500 . ? O21 C21 1.244(5) . ? O22 Cd1 2.216(3) 2_765 ? O22 C21 1.269(5) . ? C21 C22 1.510(5) . ? C22 C23 1.393(5) . ? C22 C24 1.391(5) . ? C23 H23 0.9500 . ? C23 C24 1.389(5) 2_755 ? C24 C23 1.389(5) 2_755 ? C24 H24 0.9500 . ? N11 C101 1.313(6) . ? N11 C102 1.384(6) . ? N12 C101 1.336(5) . ? N12 C103 1.374(7) . ? N12 C104 1.460(6) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C102 C103 1.358(7) . ? C103 H103 0.9500 . ? C104 H10A 0.9900 . ? C104 H10B 0.9900 . ? C104 C105 1.523(7) . ? C105 H10C 0.9900 . ? C105 H10D 0.9900 . ? C105 C106 1.528(7) . ? C106 C106 1.534(9) 2_666 ? C106 H10E 0.9900 . ? C106 H10F 0.9900 . ? C201 H201 0.9500 . ? C201 N21 1.327(5) . ? C201 N22 1.336(5) . ? N21 C202 1.375(5) . ? N22 C203 1.372(5) . ? N22 C204 1.460(5) . ? C202 H202 0.9500 . ? C202 C203 1.363(6) . ? C203 H203 0.9500 . ? C204 H20A 0.9900 . ? C204 H20B 0.9900 . ? C204 C205 1.514(6) . ? C205 H20C 0.9900 . ? C205 H20D 0.9900 . ? C205 C206 1.532(6) . ? C206 C206 1.515(9) 2_654 ? C206 H20E 0.9900 . ? C206 H20F 0.9900 . ? O1 H1 0.8400 . ? O1 C1 1.397(8) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ?