#------------------------------------------------------------------------------ #$Date: 2020-06-04 04:41:58 +0300 (Thu, 04 Jun 2020) $ #$Revision: 252627 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/06/7240601.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_7240601 loop_ _publ_author_name 'Bo, Qi-Bing' 'Wang, Jia-Yin' 'Shi, Yang' 'Tao, Dong-Liang' 'Yin, Guo-Yin' _publ_section_title ; 2D chain layer versus 1D chain: rigid aromatic benzoate disassembling flexible alicyclic dicarboxylate-based lanthanide coordination polymers with enhanced photoluminescence and characteristic behavior of single-molecule magnet. ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D0CE00583E _journal_year 2020 _chemical_formula_moiety 'C12 H11 Dy O7' _chemical_formula_sum 'C12 H11 Dy O7' _chemical_formula_weight 429.71 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_date 2019-11-02 _audit_creation_method ; Olex2 1.2-alpha (compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261) ; _audit_update_record ; 2019-11-02 deposited with the CCDC. 2020-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 148.21(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.758(3) _cell_length_b 7.4103(2) _cell_length_c 23.889(5) _cell_measurement_reflns_used 4219 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 29.0140 _cell_measurement_theta_min 3.9120 _cell_volume 1283.0(18) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 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 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.0355 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -25.00 55.00 1.00 1.00 -- 16.01 -99.00 -60.00 80 2 \w -25.00 22.00 1.00 1.00 -- -17.11 -99.00 30.00 47 3 \w -86.00 52.00 1.00 1.00 -- -17.11 0.00 -90.00 138 4 \w -53.00 15.00 1.00 1.00 -- 16.01 -37.00 30.00 68 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0866963000 _diffrn_orient_matrix_UB_12 -0.0413223000 _diffrn_orient_matrix_UB_13 -0.0475035000 _diffrn_orient_matrix_UB_21 0.0328277000 _diffrn_orient_matrix_UB_22 -0.0326794000 _diffrn_orient_matrix_UB_23 -0.0100121000 _diffrn_orient_matrix_UB_31 0.0313734000 _diffrn_orient_matrix_UB_32 -0.0798737000 _diffrn_orient_matrix_UB_33 0.0286332000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0243 _diffrn_reflns_av_unetI/netI 0.0250 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 8184 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.368 _diffrn_reflns_theta_min 3.413 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 5.852 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.53073 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear whiteish white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier whiteish _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 2.224 _exptl_crystal_description needle _exptl_crystal_F_000 820 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.838 _refine_diff_density_min -0.615 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 2615 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0220 _refine_ls_R_factor_gt 0.0182 _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^)+(0.0176P)^2^+0.8995P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0433 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2362 _reflns_number_total 2615 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 180411_bqb_l6a1_a.res in P2(1)/c REM Old TITL 180411_BQB_L6A1 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.074, Rweak 0.038, Alpha 0.099, Orientation as input REM Formula found by SHELXT: C10 N O5 I CELL 0.71073 13.758 7.4103 23.8886 90 148.208 90 ZERR 4 0.0027 0.0002 0.0047 0 0.05 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Dy O UNIT 48 44 4 28 L.S. 100 PLAN 10 BOND $H list 4 MORE -1 CONF htab fmap 2 acta SHEL 999 0.8 REM REM REM WGHT 0.017600 0.899500 FVAR 0.37208 DY1 3 0.396777 0.439963 0.204384 11.00000 0.01392 0.00979 = 0.01389 0.00014 0.01126 0.00039 O1 4 0.596509 0.649285 0.345946 11.00000 0.01949 0.01355 = 0.01648 -0.00064 0.01378 0.00063 O3 4 0.663596 0.274172 0.357607 11.00000 0.01864 0.01839 = 0.01413 0.00240 0.01270 0.00339 O5 4 0.596789 0.498864 0.230460 11.00000 0.03329 0.02165 = 0.03925 0.00068 0.03273 -0.00070 O7 4 0.163068 0.586699 0.142620 11.00000 0.02184 0.01692 = 0.02873 0.00412 0.02074 0.00301 AFIX 7 H7A 2 0.079849 0.509288 0.113401 11.00000 -1.50000 H7B 2 0.107296 0.668247 0.094909 11.00000 -1.50000 AFIX 0 O6 4 0.661307 0.783363 0.240601 11.00000 0.03320 0.01722 = 0.03388 -0.00552 0.03040 -0.00318 O4 4 0.802894 0.054994 0.469180 11.00000 0.02984 0.01687 = 0.02063 0.00173 0.01951 0.00212 O2 4 0.867800 0.733085 0.448798 11.00000 0.02137 0.01703 = 0.02227 0.00113 0.01735 0.00008 C6 1 0.647904 0.619702 0.222039 11.00000 0.01639 0.02440 = 0.01722 -0.00058 0.01377 0.00058 C2 1 0.770709 0.220036 0.448284 11.00000 0.01797 0.01350 = 0.01855 -0.00011 0.01467 0.00085 C1 1 0.772815 0.643699 0.435617 11.00000 0.01892 0.01064 = 0.01457 -0.00073 0.01288 0.00099 C3 1 0.865248 0.546872 0.527330 11.00000 0.02853 0.01332 = 0.01599 -0.00382 0.01703 -0.00393 AFIX 13 H3 2 0.978708 0.604705 0.596136 11.00000 -1.20000 AFIX 0 C7 1 0.694731 0.562046 0.186675 11.00000 0.02203 0.02949 = 0.01865 -0.00074 0.01702 0.00228 C4 1 0.863169 0.343635 0.532863 11.00000 0.02780 0.01262 = 0.01639 -0.00007 0.01728 -0.00190 AFIX 13 H4 2 0.975487 0.294051 0.604726 11.00000 -1.20000 AFIX 0 C5 1 0.753049 0.461035 0.517548 11.00000 0.05090 0.02515 = 0.03746 -0.00308 0.04060 -0.00330 AFIX 23 H5A 2 0.619982 0.461092 0.448090 11.00000 -1.20000 H5B 2 0.796019 0.473631 0.576839 11.00000 -1.20000 AFIX 0 C8 1 0.675476 0.383554 0.162082 11.00000 0.06234 0.03186 = 0.06099 -0.00923 0.05594 -0.00324 AFIX 43 H8 2 0.636330 0.298969 0.169113 11.00000 -1.20000 AFIX 0 C12 1 0.757028 0.685423 0.178446 11.00000 0.05055 0.03823 = 0.04642 0.00185 0.04457 0.00190 AFIX 43 H12 2 0.771305 0.805882 0.195463 11.00000 -1.20000 AFIX 0 C9 1 0.714202 0.330795 0.127168 11.00000 0.10233 0.05280 = 0.09862 -0.01731 0.09345 0.00017 AFIX 43 H9 2 0.699755 0.210628 0.109758 11.00000 -1.20000 AFIX 0 C10 1 0.774010 0.454538 0.117908 11.00000 0.09362 0.08646 = 0.08109 0.01068 0.08265 0.02591 AFIX 43 H10 2 0.798062 0.418459 0.093116 11.00000 -1.20000 AFIX 0 C11 1 0.798347 0.629934 0.144830 11.00000 0.07891 0.07125 = 0.07562 0.01067 0.07342 0.00836 AFIX 43 H11 2 0.842830 0.712689 0.140635 11.00000 -1.20000 AFIX 0 HKLF 4 REM 180411_bqb_l6a1_a.res in P2(1)/c REM R1 = 0.0182 for 2362 Fo > 4sig(Fo) and 0.0220 for all 2615 data REM 182 parameters refined using 0 restraints END WGHT 0.0176 0.9051 REM Instructions for potential hydrogen bonds EQIV $1 x-1, -y+1/2, z-1/2 HTAB O7 O4_$1 EQIV $2 x-1, -y+3/2, z-1/2 HTAB O7 O2_$2 REM Highest difference peak 0.838, deepest hole -0.615, 1-sigma level 0.099 Q1 1 0.8121 0.4359 0.3873 11.00000 0.05 0.84 Q2 1 0.3815 0.4479 0.1596 11.00000 0.05 0.53 Q3 1 0.3882 0.4413 0.2410 11.00000 0.05 0.51 Q4 1 0.8900 0.4362 0.5307 11.00000 0.05 0.50 Q5 1 0.4914 0.5884 0.2813 11.00000 0.05 0.46 Q6 1 0.3190 0.3073 0.1395 11.00000 0.05 0.43 Q7 1 0.4093 0.5540 0.2111 11.00000 0.05 0.43 Q8 1 0.7186 0.5879 0.2293 11.00000 0.05 0.42 Q9 1 0.6823 0.7367 0.2752 11.00000 0.05 0.41 Q10 1 0.4110 0.3336 0.2099 11.00000 0.05 0.41 REM The information below was added by Olex2. REM REM R1 = 0.0182 for 2362 Fo > 4sig(Fo) and 0.0220 for all 9279 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.84, deepest hole -0.62 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0220 REM R1_gt = 0.0182 REM wR_ref = 0.0433 REM GOOF = 1.094 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 9279 REM Reflections_gt = 2362 REM Parameters = n/a REM Hole = -0.62 REM Peak = 0.84 REM Flack = n/a ; _cod_data_source_file d0ce00583e2.cif _cod_data_source_block cpdc-bc-Dy _cod_original_cell_volume 1283.1(10) _cod_database_code 7240601 _shelxl_version_number 2013-2 _chemical_oxdiff_formula 'C H O Dy Ba' _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. ; _reflns_odcompleteness_completeness 99.51 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _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.a Rotating group: O7(H7A,H7B) 2.b Ternary CH refined with riding coordinates: C3(H3), C4(H4) 2.c Secondary CH2 refined with riding coordinates: C5(H5A,H5B) 2.d Aromatic/amide H refined with riding coordinates: C8(H8), C12(H12), C9(H9), C10(H10), C11(H11) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.537 _oxdiff_exptl_absorpt_empirical_full_min 0.751 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Dy1 Dy 0.39678(2) 0.43996(2) 0.20438(2) 0.01366(6) Uani 1 1 d . . . . . O1 O 0.5965(3) 0.6493(3) 0.34595(16) 0.0196(5) Uani 1 1 d . . . . . O3 O 0.6636(3) 0.2742(3) 0.35761(16) 0.0196(5) Uani 1 1 d . . . . . O5 O 0.5968(3) 0.4989(3) 0.2305(2) 0.0275(5) Uani 1 1 d . . . . . O7 O 0.1631(3) 0.5867(3) 0.14262(18) 0.0240(5) Uani 1 1 d . . . . . H7A H 0.0798 0.5093 0.1134 0.036 Uiso 1 1 d GR . . . . H7B H 0.1073 0.6682 0.0949 0.036 Uiso 1 1 d GR . . . . O6 O 0.6613(3) 0.7834(3) 0.24060(18) 0.0242(5) Uani 1 1 d . . . . . O4 O 0.8029(3) 0.0550(3) 0.46918(18) 0.0264(5) Uani 1 1 d . . . . . O2 O 0.8678(3) 0.7331(3) 0.44880(17) 0.0227(5) Uani 1 1 d . . . . . C6 C 0.6479(4) 0.6197(4) 0.2220(2) 0.0204(7) Uani 1 1 d . . . . . C2 C 0.7707(4) 0.2200(4) 0.4483(2) 0.0184(7) Uani 1 1 d . . . . . C1 C 0.7728(4) 0.6437(4) 0.4356(2) 0.0175(6) Uani 1 1 d . . . . . C3 C 0.8652(5) 0.5469(4) 0.5273(3) 0.0231(7) Uani 1 1 d . . . . . H3 H 0.9787 0.6047 0.5961 0.028 Uiso 1 1 calc R . . . . C7 C 0.6947(5) 0.5620(4) 0.1867(3) 0.0239(7) Uani 1 1 d . . . . . C4 C 0.8632(5) 0.3436(4) 0.5329(2) 0.0220(7) Uani 1 1 d . . . . . H4 H 0.9755 0.2941 0.6047 0.026 Uiso 1 1 calc R . . . . C5 C 0.7530(6) 0.4610(4) 0.5175(3) 0.0316(9) Uani 1 1 d . . . . . H5A H 0.6200 0.4611 0.4481 0.038 Uiso 1 1 calc R . . . . H5B H 0.7960 0.4736 0.5768 0.038 Uiso 1 1 calc R . . . . C8 C 0.6755(6) 0.3836(5) 0.1621(4) 0.0445(10) Uani 1 1 d . . . . . H8 H 0.6363 0.2990 0.1691 0.053 Uiso 1 1 calc R . . . . C12 C 0.7570(6) 0.6854(6) 0.1784(3) 0.0382(9) Uani 1 1 d . . . . . H12 H 0.7713 0.8059 0.1955 0.046 Uiso 1 1 calc R . . . . C9 C 0.7142(8) 0.3308(7) 0.1272(4) 0.0682(15) Uani 1 1 d . . . . . H9 H 0.6998 0.2106 0.1098 0.082 Uiso 1 1 calc R . . . . C10 C 0.7740(9) 0.4545(8) 0.1179(5) 0.0699(16) Uani 1 1 d . . . . . H10 H 0.7981 0.4185 0.0931 0.084 Uiso 1 1 calc R . . . . C11 C 0.7983(8) 0.6299(7) 0.1448(4) 0.0594(13) Uani 1 1 d . . . . . H11 H 0.8428 0.7127 0.1406 0.071 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 Dy1 0.01392(9) 0.00979(8) 0.01389(8) 0.00014(5) 0.01126(8) 0.00039(5) O1 0.0195(12) 0.0136(11) 0.0165(11) -0.0006(9) 0.0138(11) 0.0006(9) O3 0.0186(11) 0.0184(11) 0.0141(10) 0.0024(9) 0.0127(10) 0.0034(9) O5 0.0333(14) 0.0216(11) 0.0393(14) 0.0007(11) 0.0327(14) -0.0007(11) O7 0.0218(12) 0.0169(11) 0.0287(13) 0.0041(10) 0.0207(12) 0.0030(10) O6 0.0332(13) 0.0172(11) 0.0339(13) -0.0055(10) 0.0304(13) -0.0032(10) O4 0.0298(14) 0.0169(12) 0.0206(12) 0.0017(9) 0.0195(12) 0.0021(10) O2 0.0214(12) 0.0170(11) 0.0223(12) 0.0011(9) 0.0174(11) 0.0001(10) C6 0.0164(16) 0.0244(16) 0.0172(15) -0.0006(13) 0.0138(15) 0.0006(14) C2 0.0180(16) 0.0135(15) 0.0185(16) -0.0001(12) 0.0147(15) 0.0008(13) C1 0.0189(16) 0.0106(14) 0.0146(14) -0.0007(12) 0.0129(15) 0.0010(13) C3 0.0285(19) 0.0133(15) 0.0160(16) -0.0038(13) 0.0170(17) -0.0039(14) C7 0.0220(18) 0.0295(18) 0.0187(16) -0.0007(14) 0.0170(16) 0.0023(15) C4 0.0278(18) 0.0126(15) 0.0164(15) -0.0001(13) 0.0173(16) -0.0019(14) C5 0.051(2) 0.0251(18) 0.037(2) -0.0031(16) 0.041(2) -0.0033(17) C8 0.062(3) 0.032(2) 0.061(3) -0.009(2) 0.056(3) -0.003(2) C12 0.051(2) 0.038(2) 0.046(2) 0.0019(19) 0.045(2) 0.002(2) C9 0.102(4) 0.053(3) 0.099(4) -0.017(3) 0.093(4) 0.000(3) C10 0.094(4) 0.086(4) 0.081(4) 0.011(3) 0.083(4) 0.026(3) C11 0.079(4) 0.071(3) 0.076(3) 0.011(3) 0.073(3) 0.008(3) 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' Dy Dy -0.1892 4.4098 '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 Dy1 O1 141.04(5) . 2_645 ? O1 Dy1 O3 131.41(6) 2_645 2_655 ? O1 Dy1 O3 67.35(8) . 2_655 ? O1 Dy1 O7 84.38(11) . . ? O1 Dy1 O4 117.16(9) . 2_655 ? O1 Dy1 O2 51.48(8) 2_645 2_645 ? O1 Dy1 O2 164.59(8) . 2_645 ? O1 Dy1 C2 108.75(8) 2_645 2_655 ? O1 Dy1 C2 92.51(10) . 2_655 ? O1 Dy1 C1 26.58(8) 2_645 2_645 ? O1 Dy1 C1 167.58(8) . 2_645 ? O3 Dy1 O1 74.81(11) . . ? O3 Dy1 O1 69.68(8) . 2_645 ? O3 Dy1 O3 134.05(6) . 2_655 ? O3 Dy1 O7 134.74(8) . . ? O3 Dy1 O4 146.07(9) . 2_655 ? O3 Dy1 O2 111.06(11) . 2_645 ? O3 Dy1 C2 25.48(7) 2_655 2_655 ? O3 Dy1 C2 147.14(8) . 2_655 ? O3 Dy1 C1 120.71(8) 2_655 2_645 ? O3 Dy1 C1 93.54(11) . 2_645 ? O5 Dy1 O1 79.56(9) . . ? O5 Dy1 O1 76.61(8) . 2_645 ? O5 Dy1 O3 72.84(8) . 2_655 ? O5 Dy1 O3 75.59(9) . . ? O5 Dy1 O7 139.65(8) . . ? O5 Dy1 O6 147.74(9) . 2_645 ? O5 Dy1 O4 75.85(12) . 2_655 ? O5 Dy1 O2 115.47(9) . 2_645 ? O5 Dy1 C2 72.31(10) . 2_655 ? O5 Dy1 C1 93.54(10) . 2_645 ? O7 Dy1 O1 132.71(9) . 2_645 ? O7 Dy1 O3 66.81(7) . 2_655 ? O7 Dy1 O4 79.18(11) . 2_655 ? O7 Dy1 O2 81.63(10) . 2_645 ? O7 Dy1 C2 71.70(9) . 2_655 ? O7 Dy1 C1 107.28(11) . 2_645 ? O6 Dy1 O1 90.72(7) 2_645 2_645 ? O6 Dy1 O1 93.35(8) 2_645 . ? O6 Dy1 O3 72.19(8) 2_645 . ? O6 Dy1 O3 133.34(7) 2_645 2_655 ? O6 Dy1 O7 69.40(8) 2_645 . ? O6 Dy1 O4 133.55(9) 2_645 2_655 ? O6 Dy1 O2 75.70(8) 2_645 2_645 ? O6 Dy1 C2 139.82(9) 2_645 2_655 ? O6 Dy1 C1 87.00(8) 2_645 2_645 ? O4 Dy1 O1 86.17(7) 2_655 2_645 ? O4 Dy1 O3 50.35(6) 2_655 2_655 ? O4 Dy1 O2 66.39(10) 2_655 2_645 ? O4 Dy1 C2 24.87(7) 2_655 2_655 ? O4 Dy1 C1 70.38(9) 2_655 2_645 ? O2 Dy1 O3 112.33(9) 2_645 2_655 ? O2 Dy1 C2 89.22(11) 2_645 2_655 ? O2 Dy1 C1 25.73(8) 2_645 2_645 ? C1 Dy1 C2 95.23(10) 2_645 2_655 ? Dy1 O1 Dy1 110.45(8) . 2_655 ? C1 O1 Dy1 128.10(19) . . ? C1 O1 Dy1 92.32(18) . 2_655 ? Dy1 O3 Dy1 106.68(10) . 2_645 ? C2 O3 Dy1 90.93(17) . 2_645 ? C2 O3 Dy1 146.7(2) . . ? C6 O5 Dy1 143.1(2) . . ? Dy1 O7 H7A 111.0 . . ? Dy1 O7 H7B 110.5 . . ? H7A O7 H7B 108.0 . . ? C6 O6 Dy1 131.4(2) . 2_655 ? C2 O4 Dy1 98.98(19) . 2_645 ? C1 O2 Dy1 92.65(19) . 2_655 ? O5 C6 C7 117.1(3) . . ? O6 C6 O5 124.7(3) . . ? O6 C6 C7 118.2(3) . . ? O3 C2 Dy1 63.59(16) . 2_645 ? O3 C2 C4 122.9(3) . . ? O4 C2 Dy1 56.14(16) . 2_645 ? O4 C2 O3 119.7(3) . . ? O4 C2 C4 117.4(3) . . ? C4 C2 Dy1 173.5(2) . 2_645 ? O1 C1 Dy1 61.10(15) . 2_655 ? O1 C1 C3 120.9(3) . . ? O2 C1 Dy1 61.61(16) . 2_655 ? O2 C1 O1 119.7(3) . . ? O2 C1 C3 119.1(3) . . ? C3 C1 Dy1 157.3(2) . 2_655 ? C1 C3 H3 114.2 . . ? C1 C3 C4 123.7(3) . . ? C1 C3 C5 120.1(3) . . ? C4 C3 H3 114.2 . . ? C5 C3 H3 114.2 . . ? C5 C3 C4 59.7(2) . . ? C8 C7 C6 119.7(3) . . ? C12 C7 C6 120.7(3) . . ? C12 C7 C8 119.6(3) . . ? C2 C4 C3 123.8(3) . . ? C2 C4 H4 114.0 . . ? C2 C4 C5 120.7(3) . . ? C3 C4 H4 114.0 . . ? C5 C4 C3 59.4(2) . . ? C5 C4 H4 114.0 . . ? C3 C5 C4 60.8(2) . . ? C3 C5 H5A 117.7 . . ? C3 C5 H5B 117.7 . . ? C4 C5 H5A 117.7 . . ? C4 C5 H5B 117.7 . . ? H5A C5 H5B 114.8 . . ? C7 C8 H8 120.0 . . ? C9 C8 C7 119.9(4) . . ? C9 C8 H8 120.0 . . ? C7 C12 H12 120.1 . . ? C7 C12 C11 119.9(4) . . ? C11 C12 H12 120.1 . . ? C8 C9 H9 119.9 . . ? C10 C9 C8 120.2(4) . . ? C10 C9 H9 119.9 . . ? C9 C10 H10 119.9 . . ? C11 C10 C9 120.2(4) . . ? C11 C10 H10 119.9 . . ? C12 C11 H11 120.0 . . ? C10 C11 C12 120.1(5) . . ? C10 C11 H11 120.0 . . ? 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 Dy1 O1 2.506(2) 2_645 ? Dy1 O1 2.366(3) . ? Dy1 O3 2.632(2) 2_655 ? Dy1 O3 2.354(3) . ? Dy1 O5 2.288(2) . ? Dy1 O7 2.373(2) . ? Dy1 O6 2.345(2) 2_645 ? Dy1 O4 2.470(3) 2_655 ? Dy1 O2 2.519(3) 2_645 ? Dy1 C2 2.938(3) 2_655 ? Dy1 C1 2.861(3) 2_645 ? O1 Dy1 2.506(2) 2_655 ? O1 C1 1.281(4) . ? O3 Dy1 2.632(2) 2_645 ? O3 C2 1.264(4) . ? O5 C6 1.256(4) . ? O7 H7A 0.8767 . ? O7 H7B 0.8754 . ? O6 Dy1 2.345(2) 2_655 ? O6 C6 1.250(4) . ? O4 Dy1 2.470(3) 2_645 ? O4 C2 1.251(4) . ? O2 Dy1 2.519(3) 2_655 ? O2 C1 1.243(4) . ? C6 C7 1.495(4) . ? C2 Dy1 2.938(3) 2_645 ? C2 C4 1.473(4) . ? C1 Dy1 2.861(3) 2_655 ? C1 C3 1.482(4) . ? C3 H3 0.9800 . ? C3 C4 1.514(4) . ? C3 C5 1.493(5) . ? C7 C8 1.378(5) . ? C7 C12 1.377(5) . ? C4 H4 0.9800 . ? C4 C5 1.498(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C8 H8 0.9300 . ? C8 C9 1.374(6) . ? C12 H12 0.9300 . ? C12 C11 1.383(5) . ? C9 H9 0.9300 . ? C9 C10 1.370(7) . ? C10 H10 0.9300 . ? C10 C11 1.360(7) . ? C11 H11 0.9300 . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Dy1 O1 C1 Dy1 118.4(2) . . . 2_655 ? Dy1 O1 C1 O2 98.4(3) . . . . ? Dy1 O1 C1 O2 -20.0(3) 2_655 . . . ? Dy1 O1 C1 C3 -87.7(3) . . . . ? Dy1 O1 C1 C3 153.8(2) 2_655 . . . ? Dy1 O3 C2 Dy1 123.2(3) . . . 2_645 ? Dy1 O3 C2 O4 124.7(3) . . . . ? Dy1 O3 C2 O4 1.5(3) 2_645 . . . ? Dy1 O3 C2 C4 -55.9(5) . . . . ? Dy1 O3 C2 C4 -179.1(3) 2_645 . . . ? Dy1 O5 C6 O6 37.3(6) . . . . ? Dy1 O5 C6 C7 -142.4(3) . . . . ? Dy1 O6 C6 O5 -0.2(5) 2_655 . . . ? Dy1 O6 C6 C7 179.5(2) 2_655 . . . ? Dy1 O4 C2 O3 -1.6(3) 2_645 . . . ? Dy1 O4 C2 C4 179.0(2) 2_645 . . . ? Dy1 O2 C1 O1 19.9(3) 2_655 . . . ? Dy1 O2 C1 C3 -154.0(2) 2_655 . . . ? Dy1 C1 C3 C4 157.3(4) 2_655 . . . ? Dy1 C1 C3 C5 85.6(6) 2_655 . . . ? O1 C1 C3 C4 69.0(4) . . . . ? O1 C1 C3 C5 -2.7(4) . . . . ? O3 C2 C4 C3 -10.2(5) . . . . ? O3 C2 C4 C5 61.5(4) . . . . ? O5 C6 C7 C8 1.9(5) . . . . ? O5 C6 C7 C12 -178.1(3) . . . . ? O6 C6 C7 C8 -177.8(3) . . . . ? O6 C6 C7 C12 2.2(5) . . . . ? O4 C2 C4 C3 169.2(3) . . . . ? O4 C2 C4 C5 -119.1(3) . . . . ? O2 C1 C3 C4 -117.1(4) . . . . ? O2 C1 C3 C5 171.2(3) . . . . ? C6 C7 C8 C9 178.5(4) . . . . ? C6 C7 C12 C11 -179.5(4) . . . . ? C2 C4 C5 C3 -113.7(3) . . . . ? C1 C3 C4 C2 0.6(5) . . . . ? C1 C3 C4 C5 -108.0(4) . . . . ? C1 C3 C5 C4 113.8(3) . . . . ? C7 C8 C9 C10 0.8(8) . . . . ? C7 C12 C11 C10 1.3(7) . . . . ? C5 C3 C4 C2 108.6(4) . . . . ? C8 C7 C12 C11 0.5(6) . . . . ? C8 C9 C10 C11 1.1(9) . . . . ? C12 C7 C8 C9 -1.6(6) . . . . ? C9 C10 C11 C12 -2.1(9) . . . . ?