#------------------------------------------------------------------------------ #$Date: 2020-04-05 12:49:57 +0300 (Sun, 05 Apr 2020) $ #$Revision: 250144 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557740.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_1557740 loop_ _publ_author_name 'Zeng, Tianyu' 'Shi, Dajun' 'Cheng, Qingrong' 'Liao, Guiying' 'Zhou, Hong' 'Pan, Zhiquan' _publ_section_title ; Construction of novel phosphonate-based MOF/P--TiO2 heterojunction photocatalysts: enhanced photocatalytic performance and mechanistic insight ; _journal_issue 3 _journal_name_full 'Environmental Science: Nano' _journal_page_first 861 _journal_paper_doi 10.1039/C9EN01180C _journal_volume 7 _journal_year 2020 _chemical_formula_sum 'C10 H14 Cd O6 P2' _chemical_formula_weight 404.55 _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 _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-08-10 deposited with the CCDC. 2020-01-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.627(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.6221(4) _cell_length_b 19.4673(19) _cell_length_c 14.7079(13) _cell_measurement_reflns_used 2045 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 25.3549 _cell_measurement_theta_min 2.9908 _cell_volume 1308.4(2) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'PHOTON 100 CMOS detector' _diffrn_measurement_method 'omega scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1133 _diffrn_reflns_av_unetI/netI 0.0981 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 8741 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.802 _exptl_absorpt_coefficient_mu 1.932 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.4848 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2014)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.054 _exptl_crystal_description needle _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.341 _refine_diff_density_min -0.967 _refine_diff_density_rms 0.185 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 174 _refine_ls_number_reflns 2283 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.014 _refine_ls_R_factor_all 0.0936 _refine_ls_R_factor_gt 0.0500 _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^)+(0.0306P)^2^+0.2261P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0821 _refine_ls_wR_factor_ref 0.0904 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1544 _reflns_number_total 2283 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9en01180c2.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557740 _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 P2(1)/c CELL 0.71073 4.6221 19.4673 14.7079 90.000 98.627 90.000 ZERR 4.00 0.0004 0.0019 0.0013 0.000 0.004 0.000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H O P Cd UNIT 40 56 24 8 4 omit 5 1 3 omit 1 5 1 omit 5 2 4 omit -3 0 14 omit -3 2 15 omit 1 4 16 omit -4 3 12 omit 4 3 7 OMIT 0.00 50.00 L.S. 14 ACTA BOND $h FMAP 2 PLAN 20 HTAB O1 O6_$1 htab htab o1 o6_$1 eqiv $1 -x, -y+1, -z+2 isor 0.001 O6 TEMP -100.250 WGHT 0.030600 0.226100 FVAR 0.15019 C1 1 -0.171101 0.246899 0.901946 11.00000 0.01306 0.00820 = 0.01864 -0.00198 0.00325 -0.00704 C2 1 -0.039569 0.199362 0.966243 11.00000 0.01601 0.01771 = 0.01438 -0.00264 0.00939 -0.00890 AFIX 43 H2 2 -0.086125 0.201438 1.026939 11.00000 -1.20000 AFIX 0 C3 1 0.156405 0.148961 0.946466 11.00000 0.01496 0.00564 = 0.02284 0.00056 0.00518 -0.00076 C4 1 0.228373 0.146830 0.857478 11.00000 0.01342 0.01339 = 0.01626 -0.00396 -0.00321 -0.00270 C5 1 0.096936 0.194254 0.792636 11.00000 0.01859 0.01620 = 0.01004 -0.00901 0.00273 -0.00867 AFIX 43 H5 2 0.146311 0.192825 0.732249 11.00000 -1.20000 AFIX 0 C6 1 -0.103028 0.243468 0.812603 11.00000 0.01482 0.00927 = 0.01815 0.00079 0.00146 -0.00307 C7 1 -0.365787 0.302210 0.932168 11.00000 0.00620 0.01392 = 0.01688 -0.00085 0.00738 -0.00286 AFIX 23 H7A 2 -0.465288 0.284448 0.982453 11.00000 -1.20000 H7B 2 -0.517691 0.314914 0.880058 11.00000 -1.20000 AFIX 0 C8 1 0.553564 0.596288 0.669031 11.00000 0.01516 0.00847 = 0.02127 0.00791 0.00549 -0.00158 AFIX 23 H8A 2 0.435499 0.578837 0.611972 11.00000 -1.20000 H8B 2 0.419022 0.621244 0.703825 11.00000 -1.20000 AFIX 0 C9 1 0.284014 0.099463 1.021363 11.00000 0.03307 0.01660 = 0.01520 0.00263 0.00061 0.00415 AFIX 137 H9A 2 0.214169 0.111558 1.079001 11.00000 -1.50000 H9B 2 0.498078 0.102246 1.029886 11.00000 -1.50000 H9C 2 0.222346 0.052563 1.003654 11.00000 -1.50000 AFIX 0 C10 1 -0.238306 0.291532 0.736489 11.00000 0.03647 0.02392 = 0.01739 0.00241 -0.00473 0.00084 AFIX 137 H10A 2 -0.450970 0.292781 0.734888 11.00000 -1.50000 H10B 2 -0.193154 0.274985 0.677273 11.00000 -1.50000 H10C 2 -0.158026 0.337824 0.748226 11.00000 -1.50000 AFIX 0 CD1 5 0.295595 0.485766 0.891595 11.00000 0.01114 0.00909 = 0.01067 -0.00002 0.00134 0.00013 O1 3 0.041091 0.350836 1.061502 11.00000 0.02802 0.01106 = 0.01598 -0.00727 -0.00768 0.01064 AFIX 3 H1A 2 0.064921 0.383445 1.100342 11.00000 -1.20000 AFIX 0 O2 3 -0.351424 0.435467 0.996345 11.00000 0.01301 0.01010 = 0.01896 -0.00409 0.00360 0.00723 O3 3 0.024917 0.396537 0.899046 11.00000 0.01611 0.01136 = 0.02470 0.00008 -0.00084 -0.00340 O4 3 0.436570 0.480784 0.755943 11.00000 0.01386 0.01137 = 0.01524 0.00664 0.00322 -0.00160 O5 3 0.886080 0.481640 0.675215 11.00000 0.01371 0.01241 = 0.01573 -0.00237 0.00477 -0.00535 AFIX 3 H5A 2 0.778950 0.445970 0.671915 11.00000 -1.20000 AFIX 0 O6 3 -0.106854 0.546190 0.822548 11.00000 0.01246 0.01242 = 0.01110 -0.00076 0.00090 0.00067 P1 4 -0.155270 0.376505 0.971118 11.00000 0.00909 0.00911 = 0.01265 -0.00154 0.00068 0.00227 P2 4 0.697785 0.524029 0.736260 11.00000 0.00837 0.01156 = 0.01146 0.00075 0.00203 -0.00108 HKLF 4 REM 1 in P2(1)/c REM R1 = 0.0500 for 1544 Fo > 4sig(Fo) and 0.0936 for all 2283 data REM 174 parameters refined using 6 restraints END WGHT 0.0288 0.7539 REM Instructions for potential hydrogen bonds HTAB O1 O6_$1 REM Highest difference peak 1.341, deepest hole -0.967, 1-sigma level 0.185 Q1 1 0.4282 0.4912 0.8465 11.00000 0.05 1.34 Q2 1 0.1762 0.4923 0.9404 11.00000 0.05 1.26 Q3 1 1.0977 0.4721 0.6780 11.00000 0.05 0.84 Q4 1 0.2331 0.4825 0.8029 11.00000 0.05 0.82 Q5 1 -0.2553 0.4070 1.0119 11.00000 0.05 0.70 Q6 1 0.2815 0.4130 0.9184 11.00000 0.05 0.66 Q7 1 -0.5300 0.3552 0.7559 11.00000 0.05 0.65 Q8 1 -0.4656 0.4778 1.0328 11.00000 0.05 0.64 Q9 1 -0.0280 0.3765 0.9150 11.00000 0.05 0.64 Q10 1 0.8474 0.4724 0.6473 11.00000 0.05 0.63 Q11 1 -0.0083 0.5609 0.8240 11.00000 0.05 0.62 Q12 1 0.4998 0.4342 0.9034 11.00000 0.05 0.59 Q13 1 -0.0422 0.4328 0.9365 11.00000 0.05 0.59 Q14 1 0.3005 0.4384 1.0748 11.00000 0.05 0.58 Q15 1 0.6529 0.5703 0.6976 11.00000 0.05 0.58 Q16 1 1.0806 0.4708 0.7347 11.00000 0.05 0.58 Q17 1 0.1903 0.1488 0.7301 11.00000 0.05 0.57 Q18 1 0.6698 0.4499 0.7560 11.00000 0.05 0.57 Q19 1 0.2447 0.4094 0.8476 11.00000 0.05 0.57 Q20 1 0.8500 0.5618 0.6811 11.00000 0.05 0.56 ; _shelx_res_checksum 96949 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 C1 C -0.1711(16) 0.2469(3) 0.9019(5) 0.0132(17) Uani 1 1 d . . . . . C2 C -0.0396(16) 0.1994(4) 0.9662(5) 0.0153(18) Uani 1 1 d . . . . . H2 H -0.0861 0.2014 1.0269 0.018 Uiso 1 1 calc R U . . . C3 C 0.1564(16) 0.1490(4) 0.9465(5) 0.0142(17) Uani 1 1 d . . . . . C4 C 0.2284(16) 0.1468(4) 0.8575(5) 0.0149(18) Uani 1 1 d . . . . . C5 C 0.0969(16) 0.1943(4) 0.7926(5) 0.0149(17) Uani 1 1 d . . . . . H5 H 0.1463 0.1928 0.7322 0.018 Uiso 1 1 calc R U . . . C6 C -0.1030(16) 0.2435(4) 0.8126(5) 0.0142(17) Uani 1 1 d . . . . . C7 C -0.3658(14) 0.3022(4) 0.9322(5) 0.0118(17) Uani 1 1 d . . . . . H7A H -0.4653 0.2844 0.9825 0.014 Uiso 1 1 calc R U . . . H7B H -0.5177 0.3149 0.8801 0.014 Uiso 1 1 calc R U . . . C8 C 0.5536(16) 0.5963(4) 0.6690(5) 0.0147(18) Uani 1 1 d . . . . . H8A H 0.4355 0.5788 0.6120 0.018 Uiso 1 1 calc R U . . . H8B H 0.4190 0.6212 0.7038 0.018 Uiso 1 1 calc R U . . . C9 C 0.2840(19) 0.0995(4) 1.0214(5) 0.022(2) Uani 1 1 d . . . . . H9A H 0.2142 0.1116 1.0790 0.033 Uiso 1 1 calc R U . . . H9B H 0.4981 0.1022 1.0299 0.033 Uiso 1 1 calc R U . . . H9C H 0.2223 0.0526 1.0037 0.033 Uiso 1 1 calc R U . . . C10 C -0.2383(19) 0.2915(4) 0.7365(6) 0.027(2) Uani 1 1 d . . . . . H10A H -0.4510 0.2928 0.7349 0.040 Uiso 1 1 calc R U . . . H10B H -0.1932 0.2750 0.6773 0.040 Uiso 1 1 calc R U . . . H10C H -0.1580 0.3378 0.7482 0.040 Uiso 1 1 calc R U . . . Cd1 Cd 0.29559(12) 0.48577(3) 0.89160(4) 0.01033(16) Uani 1 1 d . . . . . O1 O 0.0411(11) 0.3508(2) 1.0615(4) 0.0195(13) Uani 1 1 d . . . . . H1A H 0.0649 0.3834 1.1003 0.023 Uiso 1 1 d R U . . . O2 O -0.3514(10) 0.4355(2) 0.9963(3) 0.0139(12) Uani 1 1 d . . . . . O3 O 0.0249(11) 0.3965(2) 0.8990(4) 0.0178(13) Uani 1 1 d . . . . . O4 O 0.4366(10) 0.4808(2) 0.7559(3) 0.0134(11) Uani 1 1 d . . . . . O5 O 0.8861(10) 0.4816(3) 0.6752(3) 0.0137(11) Uani 1 1 d . . . . . H5A H 0.7790 0.4460 0.6719 0.016 Uiso 1 1 d R U . . . O6 O -0.1069(10) 0.5462(2) 0.8225(3) 0.0121(11) Uani 1 1 d . U . . . P1 P -0.1553(4) 0.37651(10) 0.97112(13) 0.0104(4) Uani 1 1 d . . . . . P2 P 0.6978(4) 0.52403(10) 0.73626(13) 0.0104(4) Uani 1 1 d . . . . . 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 C1 0.013(4) 0.008(4) 0.019(4) -0.002(3) 0.003(4) -0.007(3) C2 0.016(4) 0.018(4) 0.014(4) -0.003(3) 0.009(4) -0.009(3) C3 0.015(4) 0.006(4) 0.023(5) 0.001(3) 0.005(4) -0.001(3) C4 0.013(4) 0.013(4) 0.016(4) -0.004(3) -0.003(3) -0.003(3) C5 0.019(4) 0.016(4) 0.010(4) -0.009(3) 0.003(4) -0.009(3) C6 0.015(4) 0.009(4) 0.018(4) 0.001(3) 0.001(4) -0.003(3) C7 0.006(4) 0.014(4) 0.017(4) -0.001(3) 0.007(3) -0.003(3) C8 0.015(4) 0.008(4) 0.021(4) 0.008(3) 0.005(4) -0.002(3) C9 0.033(5) 0.017(4) 0.015(4) 0.003(3) 0.001(4) 0.004(4) C10 0.036(5) 0.024(5) 0.017(5) 0.002(4) -0.005(4) 0.001(4) Cd1 0.0111(3) 0.0091(2) 0.0107(3) 0.0000(3) 0.0013(2) 0.0001(3) O1 0.028(3) 0.011(3) 0.016(3) -0.007(2) -0.008(3) 0.011(2) O2 0.013(3) 0.010(3) 0.019(3) -0.004(2) 0.004(2) 0.007(2) O3 0.016(3) 0.011(3) 0.025(3) 0.000(2) -0.001(3) -0.003(2) O4 0.014(2) 0.011(3) 0.015(3) 0.007(2) 0.003(2) -0.002(2) O5 0.014(2) 0.012(3) 0.016(3) -0.002(2) 0.005(2) -0.005(2) O6 0.0125(13) 0.0124(13) 0.0111(14) -0.0008(9) 0.0009(9) 0.0007(9) P1 0.0091(9) 0.0091(10) 0.0126(11) -0.0015(8) 0.0007(8) 0.0023(8) P2 0.0084(9) 0.0116(11) 0.0115(10) 0.0008(8) 0.0020(8) -0.0011(8) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 C2 C1 C6 117.9(7) . . ? C2 C1 C7 119.4(7) . . ? C6 C1 C7 122.6(7) . . ? C1 C2 C3 123.7(8) . . ? C1 C2 H2 118.1 . . ? C3 C2 H2 118.1 . . ? C2 C3 C4 118.0(7) . . ? C2 C3 C9 119.3(7) . . ? C4 C3 C9 122.7(7) . . ? C3 C4 C5 118.6(7) . . ? C3 C4 C8 121.7(7) . 2_646 ? C5 C4 C8 119.7(7) . 2_646 ? C6 C5 C4 123.0(8) . . ? C6 C5 H5 118.5 . . ? C4 C5 H5 118.5 . . ? C5 C6 C1 118.8(7) . . ? C5 C6 C10 118.7(7) . . ? C1 C6 C10 122.5(7) . . ? C1 C7 P1 110.5(5) . . ? C1 C7 H7A 109.5 . . ? P1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? P1 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? C4 C8 P2 116.7(5) 2_656 . ? C4 C8 H8A 108.1 2_656 . ? P2 C8 H8A 108.1 . . ? C4 C8 H8B 108.1 2_656 . ? P2 C8 H8B 108.1 . . ? H8A C8 H8B 107.3 . . ? C3 C9 H9A 109.5 . . ? C3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C6 C10 H10A 109.5 . . ? C6 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C6 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O3 Cd1 O4 105.37(19) . . ? O3 Cd1 O2 121.3(2) . 3_567 ? O4 Cd1 O2 133.13(19) . 3_567 ? O3 Cd1 O2 88.94(17) . 1_655 ? O4 Cd1 O2 108.33(18) . 1_655 ? O2 Cd1 O2 78.79(18) 3_567 1_655 ? O3 Cd1 O6 89.85(18) . . ? O4 Cd1 O6 87.25(17) . . ? O2 Cd1 O6 88.34(16) 3_567 . ? O2 Cd1 O6 164.12(18) 1_655 . ? P1 O1 H1A 109.3 . . ? P1 O2 Cd1 132.9(3) . 3_567 ? P1 O2 Cd1 122.8(3) . 1_455 ? Cd1 O2 Cd1 101.21(18) 3_567 1_455 ? P1 O3 Cd1 129.5(3) . . ? P2 O4 Cd1 119.8(3) . . ? P2 O5 H5A 95.4 . . ? P2 O6 Cd1 124.6(3) 1_455 . ? O3 P1 O2 112.7(3) . . ? O3 P1 O1 111.7(3) . . ? O2 P1 O1 108.6(3) . . ? O3 P1 C7 108.5(3) . . ? O2 P1 C7 111.6(3) . . ? O1 P1 C7 103.3(3) . . ? O6 P2 O4 112.8(3) 1_655 . ? O6 P2 O5 108.5(3) 1_655 . ? O4 P2 O5 109.7(3) . . ? O6 P2 C8 111.5(3) 1_655 . ? O4 P2 C8 107.3(3) . . ? O5 P2 C8 106.8(3) . . ? O6 P2 H5A 121.5 1_655 . ? O4 P2 H5A 82.7 . . ? O5 P2 H5A 27.1 . . ? C8 P2 H5A 116.6 . . ? 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 C1 C2 1.396(10) . ? C1 C6 1.398(11) . ? C1 C7 1.512(10) . ? C2 C3 1.395(10) . ? C2 H2 0.9500 . ? C3 C4 1.399(11) . ? C3 C9 1.515(10) . ? C4 C5 1.399(10) . ? C4 C8 1.501(10) 2_646 ? C5 C6 1.393(11) . ? C5 H5 0.9500 . ? C6 C10 1.520(10) . ? C7 P1 1.789(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C4 1.501(10) 2_656 ? C8 P2 1.790(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? Cd1 O3 2.153(5) . ? Cd1 O4 2.192(5) . ? Cd1 O2 2.238(5) 3_567 ? Cd1 O2 2.289(5) 1_655 ? Cd1 O6 2.304(4) . ? O1 P1 1.574(5) . ? O1 H1A 0.8500 . ? O2 P1 1.542(5) . ? O2 Cd1 2.238(5) 3_567 ? O2 Cd1 2.289(4) 1_455 ? O3 P1 1.495(6) . ? O4 P2 1.535(5) . ? O5 P2 1.574(5) . ? O5 H5A 0.8500 . ? O6 P2 1.506(5) 1_455 ? P2 O6 1.506(5) 1_655 ? P2 H5A 1.8580 . ? 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 O1 H1A O6 0.85 1.77 2.620(7) 177.5 3_567 O1 H1A O6 0.85 1.77 2.620(7) 177.5 3_567