#------------------------------------------------------------------------------ #$Date: 2019-11-08 00:04:46 +0200 (Fri, 08 Nov 2019) $ #$Revision: 224181 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049647.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_7049647 loop_ _publ_author_name 'Hua, Xiu-Ni' 'Gao, Ji-Xing' 'Chen, Xiao-Gang' 'Li, Peng-Fei' 'Mei, Guang-Quan' 'Liao, Wei-Qiang' _publ_section_title ; Ultrahigh phase transition temperature in a metal-halide perovskite-type material containing unprecedented hydrogen bonding interactions. ; _journal_issue 19 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 6621 _journal_page_last 6626 _journal_paper_doi 10.1039/c9dt00945k _journal_volume 48 _journal_year 2019 _chemical_formula_moiety 'Cd Cl3, C4 H12 N O' _chemical_formula_sum 'C4 H12 Cd Cl3 N O' _chemical_formula_weight 308.91 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens difmap _audit_block_doi 10.5517/ccdc.csd.cc21bwbm _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-04-01 deposited with the CCDC. 2019-04-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.9615(14) _cell_length_b 6.7750(4) _cell_length_c 10.0904(9) _cell_measurement_reflns_used 1612 _cell_measurement_temperature 443(2) _cell_measurement_theta_max 29.0690 _cell_measurement_theta_min 3.3690 _cell_volume 1022.80(15) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'DIAMOND (Brandenburg & Putz, 2005)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 443(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method 'four-circle diffractometer' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0190 _diffrn_reflns_av_unetI/netI 0.0162 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 4344 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 2.435 _diffrn_source 'Rotating-anode X-ray tube' _exptl_absorpt_coefficient_mu 2.863 _exptl_absorpt_correction_T_max 0.751 _exptl_absorpt_correction_T_min 0.716 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.006 _exptl_crystal_density_method 'not measured' _exptl_crystal_description strip _exptl_crystal_F_000 600 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.478 _refine_diff_density_min -0.213 _refine_diff_density_rms 0.089 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 977 _refine_ls_number_restraints 76 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0592 _refine_ls_R_factor_gt 0.0410 _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^)+(0.0768P)^2^+0.3069P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1268 _refine_ls_wR_factor_ref 0.1381 _reflns_Friedel_coverage 0.000 _reflns_number_gt 620 _reflns_number_total 978 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt00945k2.cif _cod_data_source_block 1-443K _cod_depositor_comments 'Adding full bibliography for 7049642--7049648.cif.' _cod_original_cell_volume 1022.81(15) _cod_database_code 7049647 _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_res_file ; 1.res created by SHELXL-2014/7 TITL 1 in Pnma New: Pnma CELL 0.71073 14.9615 6.7750 10.0904 90.000 90.000 90.000 ZERR 4 0.0014 0.0004 0.0009 0.000 0.000 0.000 LATT 1 SYMM 0.50000 - X , - Y , 0.50000 + Z SYMM 0.50000 + X , 0.50000 - Y , 0.50000 - Z SYMM - X , 0.50000 + Y , - Z SFAC C H Cd Cl N O UNIT 16 48 4 12 4 4 OMIT 0.00 50.00 L.S. 20 ACTA BOND $H FMAP 2 PLAN 0 HTAB C3 O1_$3 EQIV $3 -x+1, -y+1, -z+1 HTAB C2 Cl2 HTAB N1 Cl3_$2 EQIV $2 x-1/2, y, -z+1/2 HTAB O1 Cl3_$1 EQIV $1 -x+3/2, -y+1, z+1/2 CONF HTAB DFIX 1.43 O1 C4 DFIX 1.5 C3 C4 DFIX 1.5 N1 C3 DFIX 1.5 N1 C2 DFIX 1.5 N1 C1 DELU SIMU FREE N1 C4 FREE O1 C3 temp 170 WGHT 0.076800 0.306900 FVAR 0.38056 O1 6 0.557278 0.345244 0.592352 10.50000 0.43392 0.37357 = 0.32443 -0.05365 0.08243 0.02516 AFIX 3 H1 2 0.538144 0.387947 0.666667 10.50000 -1.20000 AFIX 0 N1 5 0.663775 0.250000 0.418082 10.50000 0.30576 0.23569 = 0.30100 0.00000 -0.01007 0.00000 AFIX 3 H1A 2 0.610306 0.250000 0.377202 10.50000 -1.20000 AFIX 1 C1 1 0.717690 0.218110 0.291600 10.50000 0.22960 0.26531 = 0.28343 0.00297 -0.03942 -0.02400 AFIX 3 H1B 2 0.683000 0.142200 0.229890 10.50000 -1.50000 H1C 2 0.732130 0.343660 0.253030 10.50000 -1.50000 H1D 2 0.771820 0.148490 0.312210 10.50000 -1.50000 AFIX 1 C2 1 0.706510 0.443280 0.401630 10.50000 0.30464 0.26204 = 0.37829 -0.02731 -0.02410 -0.04068 AFIX 3 H2A 2 0.725890 0.457560 0.311440 10.50000 -1.50000 H2B 2 0.664520 0.545790 0.422560 10.50000 -1.50000 H2C 2 0.757150 0.452850 0.459700 10.50000 -1.50000 AFIX 0 C3 1 0.640981 0.457801 0.464259 10.50000 0.36212 0.26722 = 0.35318 -0.04100 0.01068 -0.03115 AFIX 3 H3A 2 0.595141 0.535221 0.422669 10.50000 -1.20000 H3B 2 0.697162 0.526261 0.463449 10.50000 -1.20000 AFIX 0 C4 1 0.655259 0.353294 0.588008 10.50000 0.41734 0.32084 = 0.33610 -0.05134 -0.00571 0.00574 AFIX 3 H4A 2 0.685409 0.224474 0.606378 10.50000 -1.20000 H4B 2 0.669710 0.446764 0.656218 10.50000 -1.20000 AFIX 0 CD1 3 1.000000 0.500000 0.500000 10.50000 0.09586 0.06412 = 0.13266 -0.00122 0.00734 -0.00011 CL1 4 0.897107 0.250000 0.631335 10.50000 0.11703 0.08674 = 0.15292 0.00000 0.03714 0.00000 CL2 4 0.872829 0.750000 0.439570 10.50000 0.09328 0.09093 = 0.18580 0.00000 -0.01833 0.00000 CL3 4 0.972543 0.250000 0.301564 10.50000 0.12921 0.09074 = 0.12091 0.00000 -0.00197 0.00000 HKLF 4 1 -1.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 1.0000 REM 1 in Pnma New: Pnma REM R1 = 0.0410 for 620 Fo > 4sig(Fo) and 0.0592 for all 977 data REM 58 parameters refined using 76 restraints END WGHT 0.0801 0.3228 REM Instructions for potential hydrogen bonds HTAB O1 Cl3_$1 HTAB N1 Cl3_$2 HTAB C2 Cl2 HTAB C3 O1_$3 REM Highest difference peak 0.478, deepest hole -0.213, 1-sigma level 0.089 Q1 1 0.9227 0.2500 0.3469 10.50000 0.05 0.48 Q2 1 0.6535 0.4732 0.4984 11.00000 0.05 0.44 Q3 1 0.9465 0.2500 0.6921 10.50000 0.05 0.42 Q4 1 0.8893 0.7500 0.6021 10.50000 0.05 0.31 Q5 1 0.9377 0.5007 0.5408 11.00000 0.05 0.30 Q6 1 0.7181 0.2500 0.4562 10.50000 0.05 0.28 Q7 1 0.9081 0.7500 0.3783 10.50000 0.05 0.27 Q8 1 0.5300 0.2500 0.8112 10.50000 0.05 0.24 Q9 1 0.5537 0.5922 0.4532 11.00000 0.05 0.24 Q10 1 0.8229 0.7500 0.5596 10.50000 0.05 0.22 Q11 1 0.8461 0.2500 0.6926 10.50000 0.05 0.21 Q12 1 0.5000 0.5000 0.5000 10.50000 0.05 0.19 Q13 1 0.8743 0.2500 0.4388 10.50000 0.05 0.18 Q14 1 0.8752 1.0044 0.3966 11.00000 0.05 0.17 Q15 1 0.7560 0.5073 0.2547 11.00000 0.05 0.16 Q16 1 0.9634 0.1666 0.2570 11.00000 0.05 0.16 Q17 1 0.5278 0.2500 0.5951 10.50000 0.05 0.16 Q18 1 0.9556 0.2500 0.5952 10.50000 0.05 0.15 Q19 1 0.4887 0.2500 0.4914 10.50000 0.05 0.15 Q20 1 0.4724 0.2500 0.5969 10.50000 0.05 0.15 ; _shelx_res_checksum 37710 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy O1 O 0.557(2) 0.345(4) 0.592(2) 0.377(11) Uani 0.5 1 d D U P H1 H 0.5381 0.3879 0.6667 0.453 Uiso 0.5 1 d R U P N1 N 0.6638(10) 0.2500 0.4181(16) 0.281(5) Uani 1 2 d DS TU P H1A H 0.6103 0.2500 0.3772 0.337 Uiso 1 2 d R U P C1 C 0.7177 0.2181 0.2916 0.259 Uani 0.5 1 d D U P H1B H 0.6830 0.1422 0.2299 0.389 Uiso 0.5 1 d R U P H1C H 0.7321 0.3437 0.2530 0.389 Uiso 0.5 1 d R U P H1D H 0.7718 0.1485 0.3122 0.389 Uiso 0.5 1 d R U P C2 C 0.7065 0.4433 0.4016 0.315 Uani 0.5 1 d D U P H2A H 0.7259 0.4576 0.3114 0.472 Uiso 0.5 1 d R U P H2B H 0.6645 0.5458 0.4226 0.472 Uiso 0.5 1 d R U P H2C H 0.7572 0.4529 0.4597 0.472 Uiso 0.5 1 d R U P C3 C 0.641(3) 0.458(3) 0.464(2) 0.328(8) Uani 0.5 1 d D U P H3A H 0.5951 0.5352 0.4227 0.393 Uiso 0.5 1 d R U P H3B H 0.6972 0.5263 0.4634 0.393 Uiso 0.5 1 d R U P C4 C 0.655(2) 0.353(5) 0.588(3) 0.358(10) Uani 0.5 1 d D U P H4A H 0.6854 0.2245 0.6064 0.430 Uiso 0.5 1 d R U P H4B H 0.6697 0.4468 0.6562 0.430 Uiso 0.5 1 d R U P Cd1 Cd 1.0000 0.5000 0.5000 0.0975(4) Uani 1 2 d S U P Cl1 Cl 0.89711(15) 0.2500 0.6313(2) 0.1189(8) Uani 1 2 d S TU P Cl2 Cl 0.87283(14) 0.7500 0.4396(3) 0.1233(8) Uani 1 2 d S TU P Cl3 Cl 0.97254(17) 0.2500 0.3016(2) 0.1136(7) Uani 1 2 d S TU P 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 O1 0.43(2) 0.37(3) 0.324(18) -0.054(19) 0.082(18) 0.03(2) N1 0.306(14) 0.236(9) 0.301(11) 0.000 -0.010(10) 0.000 C1 0.230 0.265 0.283 0.003 -0.039 -0.024 C2 0.305 0.262 0.378 -0.027 -0.024 -0.041 C3 0.362(17) 0.267(15) 0.353(17) -0.041(13) 0.011(14) -0.031(16) C4 0.42(2) 0.32(2) 0.336(13) -0.051(11) -0.006(18) 0.01(2) Cd1 0.0959(6) 0.0641(5) 0.1327(7) -0.0012(3) 0.0073(3) -0.0001(2) Cl1 0.1170(16) 0.0867(12) 0.1529(19) 0.000 0.0371(13) 0.000 Cl2 0.0933(13) 0.0909(13) 0.186(2) 0.000 -0.0183(14) 0.000 Cl3 0.1292(16) 0.0907(13) 0.1209(15) 0.000 -0.0020(12) 0.000 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 O1 O1 C4 92(2) 8_565 . O1 O1 H1 109.8 8_565 . C4 O1 H1 110.4 . . C2 N1 C2 126.5(10) . 8_565 C2 N1 C3 163(2) . 8_565 C2 N1 C3 46.1(15) 8_565 8_565 C2 N1 C3 46.1(15) . . C2 N1 C3 163(2) 8_565 . C3 N1 C3 135(3) 8_565 . C2 N1 C1 63.1(4) . 8_565 C2 N1 C1 78.5(6) 8_565 8_565 C3 N1 C1 120.4(14) 8_565 8_565 C3 N1 C1 104.1(14) . 8_565 C2 N1 C1 78.5(6) . . C2 N1 C1 63.1(4) 8_565 . C3 N1 C1 104.1(14) 8_565 . C3 N1 C1 120.4(14) . . C1 N1 C1 16.29(14) 8_565 . C2 N1 C4 118.1(14) . 8_565 C2 N1 C4 78.3(12) 8_565 8_565 C3 N1 C4 49.7(10) 8_565 8_565 C3 N1 C4 93(2) . 8_565 C1 N1 C4 149.6(14) 8_565 8_565 C1 N1 C4 139.1(13) . 8_565 C2 N1 H1A 109.6 . . C2 N1 H1A 109.6 8_565 . C3 N1 H1A 86.6 8_565 . C3 N1 H1A 86.6 . . C1 N1 H1A 95.0 8_565 . C1 N1 H1A 95.0 . . C4 N1 H1A 111.2 8_565 . C1 C1 N1 81.85(7) 8_565 . C1 C1 C2 134.2 8_565 8_565 N1 C1 C2 56.6(3) . 8_565 C1 C1 C2 36.3 8_565 . N1 C1 C2 49.4(2) . . C2 C1 C2 97.9 8_565 . C1 C1 H1B 122.4 8_565 . N1 C1 H1B 109.4 . . C2 C1 H1B 91.6 8_565 . C2 C1 H1B 139.8 . . C1 C1 H1C 27.6 8_565 . N1 C1 H1C 109.4 . . C2 C1 H1C 158.3 8_565 . C2 C1 H1C 62.9 . . H1B C1 H1C 109.5 . . C1 C1 H1D 119.4 8_565 . N1 C1 H1D 109.5 . . C2 C1 H1D 66.0 8_565 . C2 C1 H1D 110.1 . . H1B C1 H1D 109.5 . . H1C C1 H1D 109.5 . . C3 C2 N1 69.4(11) . . C3 C2 C1 122.0(12) . 8_565 N1 C2 C1 60.3(5) . 8_565 C3 C2 C1 117.3(11) . . N1 C2 C1 52.1(5) . . C1 C2 C1 9.4 8_565 . C3 C2 H2A 139.1 . . N1 C2 H2A 109.2 . . C1 C2 H2A 50.7 8_565 . C1 C2 H2A 59.9 . . C3 C2 H2B 43.3 . . N1 C2 H2B 109.6 . . C1 C2 H2B 136.9 8_565 . C1 C2 H2B 140.3 . . H2A C2 H2B 109.5 . . C3 C2 H2C 109.0 . . N1 C2 H2C 109.6 . . C1 C2 H2C 113.3 8_565 . C1 C2 H2C 110.0 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . C3 C2 H3B 53.9 . . N1 C2 H3B 115.8 . . C1 C2 H3B 175.8 8_565 . C1 C2 H3B 167.4 . . H2A C2 H3B 132.7 . . H2B C2 H3B 41.7 . . H2C C2 H3B 68.8 . . C2 C3 C4 107(2) . . C2 C3 N1 64.5(11) . . C4 C3 N1 77(2) . . C2 C3 H2B 54.4 . . C4 C3 H2B 137.9 . . N1 C3 H2B 115.1 . . C2 C3 H3A 114.1 . . C4 C3 H3A 138.4 . . N1 C3 H3A 122.1 . . H2B C3 H3A 71.4 . . C2 C3 H3B 45.8 . . C4 C3 H3B 96.6 . . N1 C3 H3B 104.4 . . H2B C3 H3B 42.2 . . H3A C3 H3B 111.0 . . C4 C4 C3 119.2(17) 8_565 . C4 C4 O1 88(2) 8_565 . C3 C4 O1 84(2) . . C4 C4 H4A 29.2 8_565 . C3 C4 H4A 130.7 . . O1 C4 H4A 114.4 . . C4 C4 H4B 131.3 8_565 . C3 C4 H4B 109.2 . . O1 C4 H4B 103.2 . . H4A C4 H4B 110.0 . . Cl2 Cd1 Cl2 180.0 . 5_766 Cl2 Cd1 Cl1 83.80(6) . 5_766 Cl2 Cd1 Cl1 96.20(6) 5_766 5_766 Cl2 Cd1 Cl1 96.20(6) . . Cl2 Cd1 Cl1 83.80(6) 5_766 . Cl1 Cd1 Cl1 180.0 5_766 . Cl2 Cd1 Cl3 97.16(6) . . Cl2 Cd1 Cl3 82.84(6) 5_766 . Cl1 Cd1 Cl3 96.94(6) 5_766 . Cl1 Cd1 Cl3 83.07(6) . . Cl2 Cd1 Cl3 82.84(6) . 5_766 Cl2 Cd1 Cl3 97.16(6) 5_766 5_766 Cl1 Cd1 Cl3 83.07(6) 5_766 5_766 Cl1 Cd1 Cl3 96.93(6) . 5_766 Cl3 Cd1 Cl3 180.0 . 5_766 Cl2 Cd1 Cd1 49.71(3) . 4_756 Cl2 Cd1 Cd1 130.29(3) 5_766 4_756 Cl1 Cd1 Cd1 50.18(3) 5_766 4_756 Cl1 Cd1 Cd1 129.82(3) . 4_756 Cl3 Cd1 Cd1 129.65(3) . 4_756 Cl3 Cd1 Cd1 50.35(3) 5_766 4_756 Cl2 Cd1 Cd1 130.29(3) . 4_746 Cl2 Cd1 Cd1 49.71(3) 5_766 4_746 Cl1 Cd1 Cd1 129.82(3) 5_766 4_746 Cl1 Cd1 Cd1 50.18(3) . 4_746 Cl3 Cd1 Cd1 50.35(3) . 4_746 Cl3 Cd1 Cd1 129.65(3) 5_766 4_746 Cd1 Cd1 Cd1 180.0 4_756 4_746 Cd1 Cl1 Cd1 79.65(5) . 4_746 Cd1 Cl2 Cd1 80.58(6) 4_756 . Cd1 Cl3 Cd1 79.29(6) . 4_746 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O1 O1 1.29(5) 8_565 O1 C4 1.468(18) . O1 H1 0.8532 . N1 C2 1.467(6) . N1 C2 1.467(6) 8_565 N1 C3 1.522(17) 8_565 N1 C3 1.522(17) . N1 C1 1.525(13) 8_565 N1 C1 1.525(13) . N1 C4 1.86(4) 8_565 N1 H1A 0.9001 . C1 C1 0.4321 8_565 C1 C2 1.5672 8_565 C1 C2 1.8942 . C1 H1B 0.9600 . C1 H1C 0.9600 . C1 H1D 0.9600 . C2 C3 1.17(4) . C2 C1 1.5672 8_565 C2 H2A 0.9600 . C2 H2B 0.9600 . C2 H2C 0.9600 . C2 H3B 0.8513 . C3 C4 1.451(18) . C3 H2B 0.8102 . C3 H3A 0.9600 . C3 H3B 0.9601 . C4 C4 1.40(7) 8_565 C4 H4A 0.9998 . C4 H4B 0.9599 . Cd1 Cl2 2.6193(16) . Cd1 Cl2 2.6193(16) 5_766 Cd1 Cl1 2.6448(15) 5_766 Cd1 Cl1 2.6448(15) . Cd1 Cl3 2.6546(17) . Cd1 Cl3 2.6546(17) 5_766 Cd1 Cd1 3.3875(2) 4_756 Cd1 Cd1 3.3875(2) 4_746 Cl1 Cd1 2.6448(15) 4_746 Cl2 Cd1 2.6193(16) 4_756 Cl3 Cd1 2.6546(17) 4_746 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A C3 H3A O1 0.96 2.42 3.30(5) 151.9 5_666 C2 H2C Cl2 0.96 2.66 3.2645(16) 121.2 . N1 H1A Cl3 0.90 2.74 3.619(18) 166.1 6_556 O1 H1 Cl3 0.85 2.81 3.49(2) 137.8 2_665 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 C2 N1 C1 C1 -18.3(5) . 8_565 C2 N1 C1 C1 -159.8(5) 8_565 8_565 C3 N1 C1 C1 178.5(17) 8_565 8_565 C3 N1 C1 C1 1.7(19) . 8_565 C4 N1 C1 C1 -138.3(18) 8_565 8_565 C2 N1 C1 C2 141.5(10) . 8_565 C3 N1 C1 C2 -21.7(14) 8_565 8_565 C3 N1 C1 C2 162(2) . 8_565 C1 N1 C1 C2 159.8(5) 8_565 8_565 C4 N1 C1 C2 21.5(15) 8_565 8_565 C2 N1 C1 C2 -141.5(10) 8_565 . C3 N1 C1 C2 -163(2) 8_565 . C3 N1 C1 C2 20.0(16) . . C1 N1 C1 C2 18.3(5) 8_565 . C4 N1 C1 C2 -120(2) 8_565 . C2 N1 C2 C3 -161(2) 8_565 . C3 N1 C2 C3 -103(6) 8_565 . C1 N1 C2 C3 150.1(16) 8_565 . C1 N1 C2 C3 155.8(17) . . C4 N1 C2 C3 -64(2) 8_565 . C2 N1 C2 C1 49.4(10) 8_565 8_565 C3 N1 C2 C1 107(6) 8_565 8_565 C3 N1 C2 C1 -150.1(16) . 8_565 C1 N1 C2 C1 5.67(15) . 8_565 C4 N1 C2 C1 145.7(15) 8_565 8_565 C2 N1 C2 C1 43.7(9) 8_565 . C3 N1 C2 C1 101(6) 8_565 . C3 N1 C2 C1 -155.8(17) . . C1 N1 C2 C1 -5.67(15) 8_565 . C4 N1 C2 C1 140.0(16) 8_565 . C1 C1 C2 C3 122.7(13) 8_565 . N1 C1 C2 C3 -25.6(17) . . C2 C1 C2 C3 -57.3(13) 8_565 . C1 C1 C2 N1 148.3(8) 8_565 . C2 C1 C2 N1 -31.7(8) 8_565 . N1 C1 C2 C1 -148.3(8) . 8_565 C2 C1 C2 C1 180.0 8_565 8_565 N1 C2 C3 C4 66(2) . . C1 C2 C3 C4 97(2) 8_565 . C1 C2 C3 C4 87(2) . . C1 C2 C3 N1 30.7(15) 8_565 . C1 C2 C3 N1 21.4(14) . . C2 N1 C3 C2 70(6) 8_565 . C3 N1 C3 C2 157(3) 8_565 . C1 N1 C3 C2 -27.3(14) 8_565 . C1 N1 C3 C2 -28(2) . . C4 N1 C3 C2 127.3(13) 8_565 . C2 N1 C3 C4 -117(2) . . C2 N1 C3 C4 -47(6) 8_565 . C3 N1 C3 C4 40(5) 8_565 . C1 N1 C3 C4 -144.0(17) 8_565 . C1 N1 C3 C4 -144.5(17) . . C4 N1 C3 C4 10.6(15) 8_565 . C2 C3 C4 C4 -74(2) . 8_565 N1 C3 C4 C4 -16(2) . 8_565 C2 C3 C4 O1 -158(2) . . N1 C3 C4 O1 -100(3) . . O1 O1 C4 C4 0.001(1) 8_565 8_565 O1 O1 C4 C3 119.7(15) 8_565 .