#------------------------------------------------------------------------------ #$Date: 2021-11-06 22:28:55 +0200 (Sat, 06 Nov 2021) $ #$Revision: 270467 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061002.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_7061002 loop_ _publ_author_name 'Kumar, Pretam' 'Frontera, Antonio' 'Pandey, Sushil K.' _publ_section_title ; Coordination versus spodium bonds in dinuclear Zn(ii) and Cd(ii) complexes with a dithiophosphate ligand ; _journal_issue 41 _journal_name_full 'New Journal of Chemistry' _journal_page_first 19402 _journal_page_last 19415 _journal_paper_doi 10.1039/D1NJ03165A _journal_volume 45 _journal_year 2021 _chemical_compound_source synthesized _chemical_formula_moiety 'C80 H104 Cd2 O8 P4 S8' _chemical_formula_sum 'C80 H104 Cd2 O8 P4 S8' _chemical_formula_weight 1798.79 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2021-09-16 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-09-16 deposited with the CCDC. 2021-09-21 downloaded from the CCDC. ; _cell_angle_alpha 70.284(18) _cell_angle_beta 88.794(17) _cell_angle_gamma 62.94(3) _cell_formula_units_Z 1 _cell_length_a 12.083(3) _cell_length_b 13.084(3) _cell_length_c 16.602(3) _cell_measurement_reflns_used 2568 _cell_measurement_temperature 150.01(15) _cell_measurement_theta_max 27.8510 _cell_measurement_theta_min 2.1070 _cell_volume 2172.7(11) _computing_cell_refinement 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve 1.3 (Bourhis et al., 2015)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 15.9974 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.988 _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 -13.00 107.00 1.00 10.91 -- 26.84 77.00 0.00 120 2 \w -14.00 106.00 1.00 10.91 -- 26.84 77.00-120.00 120 3 \w -13.00 106.00 1.00 10.91 -- 26.84 77.00 120.00 119 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1546 _diffrn_reflns_av_unetI/netI 0.1810 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 11522 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 1.857 _exptl_absorpt_coefficient_mu 0.805 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.622 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017) 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 1.375 _exptl_crystal_description block _exptl_crystal_F_000 932 _exptl_crystal_size_max 0.318 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.164 _refine_diff_density_max 3.462 _refine_diff_density_min -3.365 _refine_diff_density_rms 0.251 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.134 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 472 _refine_ls_number_reflns 8789 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.1708 _refine_ls_R_factor_gt 0.1284 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2987 _refine_ls_wR_factor_ref 0.3939 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4876 _reflns_number_total 8789 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj03165a2.cif _cod_data_source_block scs _cod_depositor_comments 'Adding full bibliography for 7061001--7061002.cif.' _cod_original_cell_volume 2172.8(10) _cod_database_code 7061002 _shelx_shelxl_version_number 2017/1 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C32(H32), C15(H15), C16(H16), C35(H35), C33(H33), C23(H23), C22(H22), C36(H36), C25(H25), C12(H12), C13(H13), C6(H6), C5(H5), C26(H26), C3(H3), C2(H2) 2.b Idealised Me refined as rotating group: C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C39(H39A,H39B, H39C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C19(H19A, H19B,H19C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C9(H9A,H9B,H9C), C29(H29A,H29B,H29C) ; _shelx_res_file ; TITL scs_a.res in P-1 scs.res created by SHELXL-2017/1 at 19:23:45 on 16-Sep-2021 REM Old TITL scs_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.345, Rweak 0.016, Alpha 0.038, Orientation as input REM Formula found by SHELXT: C40 O4 P2 S4 Cd CELL 0.71073 12.0832 13.0845 16.6017 70.284 88.794 62.939 ZERR 1 0.0029 0.0031 0.0028 0.018 0.017 0.025 LATT 1 SFAC C H Cd O P S UNIT 80 104 2 8 4 8 L.S. 29 PLAN 16 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -7 -11 7 OMIT 11 14 8 OMIT -13 -6 7 REM REM REM WGHT 0.200000 FVAR 0.45405 CD1 3 0.558881 0.560182 0.580318 11.00000 0.04264 0.03189 = 0.04166 -0.01240 0.00769 -0.01984 S4 6 0.367970 0.480587 0.558323 11.00000 0.02568 0.02828 = 0.03817 -0.00681 0.00388 -0.00961 S1 6 0.689014 0.656290 0.616658 11.00000 0.03793 0.03371 = 0.04891 -0.01554 0.01193 -0.02110 P1 5 0.538089 0.737740 0.667030 11.00000 0.03574 0.02819 = 0.04168 -0.01147 0.00778 -0.01924 S2 6 0.393787 0.714540 0.640511 11.00000 0.02930 0.04244 = 0.05410 -0.02369 0.00971 -0.01839 P2 5 0.513741 0.321745 0.637747 11.00000 0.03061 0.02931 = 0.03599 -0.00724 0.00759 -0.01669 S3 6 0.640924 0.340096 0.695798 11.00000 0.03749 0.03759 = 0.04344 -0.00761 -0.00030 -0.02262 O1 4 0.502075 0.879652 0.636966 11.00000 0.04383 0.02289 = 0.03887 -0.00618 0.01101 -0.02215 O4 4 0.569238 0.245742 0.576822 11.00000 0.04077 0.03738 = 0.03964 -0.01562 0.00716 -0.02037 O3 4 0.468037 0.236364 0.704989 11.00000 0.05063 0.02920 = 0.04181 -0.00666 0.01451 -0.03014 O2 4 0.574410 0.695037 0.768983 11.00000 0.04185 0.02431 = 0.04827 -0.01155 0.00232 -0.01739 C31 1 0.677396 0.126038 0.607929 11.00000 0.03927 0.03611 = 0.02745 -0.00884 0.01179 -0.02503 C1 1 0.388981 0.971705 0.646304 11.00000 0.03354 0.02982 = 0.04698 -0.01176 0.01271 -0.01699 C32 1 0.794726 0.116907 0.592072 11.00000 0.02790 0.03061 = 0.06194 -0.01389 0.01751 -0.01647 AFIX 43 H32 2 0.802943 0.186941 0.562997 11.00000 -1.20000 AFIX 0 C34 1 0.889329 -0.109752 0.663578 11.00000 0.03108 0.03879 = 0.04653 -0.01917 0.00673 -0.01855 C4 1 0.170357 1.175274 0.656300 11.00000 0.02873 0.03845 = 0.05975 -0.02772 0.01551 -0.01768 C21 1 0.412649 0.252898 0.778613 11.00000 0.03118 0.03107 = 0.02543 -0.00257 0.00288 -0.01985 C7 1 0.054202 1.287719 0.659868 11.00000 0.04013 0.03710 = 0.04684 -0.01882 0.00272 -0.01527 C15 1 0.773921 0.361362 0.891924 11.00000 0.03888 0.02907 = 0.03708 -0.00733 0.00547 -0.01857 AFIX 43 H15 2 0.857198 0.301119 0.899899 11.00000 -1.20000 AFIX 0 C16 1 0.740456 0.484809 0.837622 11.00000 0.02541 0.03299 = 0.04642 -0.01237 0.01057 -0.01422 AFIX 43 H16 2 0.800035 0.506708 0.812882 11.00000 -1.20000 AFIX 0 C35 1 0.767370 -0.092322 0.672893 11.00000 0.05547 0.02350 = 0.04815 -0.01092 0.01848 -0.02069 AFIX 43 H35 2 0.755636 -0.161381 0.696283 11.00000 -1.20000 AFIX 0 C11 1 0.612760 0.571711 0.823406 11.00000 0.05843 0.02640 = 0.02395 -0.00758 0.01049 -0.02099 C14 1 0.692283 0.326844 0.932289 11.00000 0.03572 0.02234 = 0.03081 0.00179 0.00676 -0.01402 C37 1 1.008876 -0.238325 0.692345 11.00000 0.03497 0.05886 = 0.06232 -0.03457 0.01434 -0.01805 C33 1 0.898954 0.000218 0.620948 11.00000 0.04915 0.03775 = 0.05301 -0.00272 0.00901 -0.03014 AFIX 43 H33 2 0.977958 -0.006683 0.612244 11.00000 -1.20000 AFIX 0 C23 1 0.306168 0.374172 0.863862 11.00000 0.03190 0.03850 = 0.04627 -0.01666 0.00831 -0.01056 AFIX 43 H23 2 0.273744 0.448488 0.872514 11.00000 -1.20000 AFIX 0 C22 1 0.366216 0.360972 0.791870 11.00000 0.04164 0.02040 = 0.03635 0.00271 0.00056 -0.01511 AFIX 43 H22 2 0.374247 0.426723 0.752985 11.00000 -1.20000 AFIX 0 C36 1 0.664661 0.022213 0.648986 11.00000 0.03008 0.02520 = 0.06133 -0.01768 0.01167 -0.01704 AFIX 43 H36 2 0.586138 0.029952 0.660481 11.00000 -1.20000 AFIX 0 C25 1 0.344376 0.168388 0.905698 11.00000 0.05901 0.03417 = 0.05085 -0.00519 0.02255 -0.02972 AFIX 43 H25 2 0.335651 0.102177 0.943126 11.00000 -1.20000 AFIX 0 C24 1 0.295579 0.273229 0.923008 11.00000 0.03855 0.04034 = 0.03759 -0.01400 0.00456 -0.01128 C17 1 0.736729 0.191195 0.993107 11.00000 0.06720 0.03954 = 0.04462 -0.00556 0.00801 -0.03648 C12 1 0.527959 0.540043 0.865830 11.00000 0.03702 0.03061 = 0.04599 -0.01243 0.01197 -0.01064 AFIX 43 H12 2 0.444497 0.599688 0.858247 11.00000 -1.20000 AFIX 0 C27 1 0.227792 0.286155 0.999484 11.00000 0.03444 0.05930 = 0.05592 -0.02429 0.02282 -0.03098 C13 1 0.567194 0.417763 0.920595 11.00000 0.05334 0.03399 = 0.03551 0.00341 0.01084 -0.02649 AFIX 43 H13 2 0.509483 0.396679 0.949550 11.00000 -1.20000 AFIX 0 C6 1 0.333919 1.086509 0.576658 11.00000 0.05643 0.04294 = 0.04130 0.00849 0.01632 -0.01113 AFIX 43 H6 2 0.368384 1.095418 0.525724 11.00000 -1.20000 AFIX 0 C5 1 0.228140 1.186626 0.583809 11.00000 0.03117 0.03556 = 0.06603 0.01481 0.02669 0.01098 AFIX 43 H5 2 0.195763 1.262932 0.538577 11.00000 -1.20000 AFIX 0 C38 1 1.102273 -0.242596 0.756533 11.00000 0.04123 0.04244 = 0.06943 -0.01223 -0.00374 -0.01877 AFIX 137 H38A 2 1.066678 -0.237025 0.808111 11.00000 -1.50000 H38B 2 1.119130 -0.174612 0.730432 11.00000 -1.50000 H38C 2 1.179308 -0.318817 0.771122 11.00000 -1.50000 AFIX 0 C26 1 0.406195 0.152950 0.836331 11.00000 0.04898 0.03228 = 0.04419 -0.01177 0.01799 -0.02331 AFIX 43 H26 2 0.442100 0.077543 0.829066 11.00000 -1.20000 AFIX 0 C3 1 0.224474 1.061909 0.722421 11.00000 0.08418 0.03308 = 0.05170 -0.00053 0.03387 -0.00985 AFIX 43 H3 2 0.187464 1.051966 0.772207 11.00000 -1.20000 AFIX 0 C30 1 0.102718 0.282881 0.982845 11.00000 0.07250 0.08883 = 0.06095 -0.03748 0.03701 -0.06099 AFIX 137 H30A 2 0.121853 0.201409 0.986981 11.00000 -1.50000 H30B 2 0.058465 0.340926 0.925995 11.00000 -1.50000 H30C 2 0.051073 0.304299 1.025347 11.00000 -1.50000 AFIX 0 C40 1 0.976730 -0.340648 0.737177 11.00000 0.04950 0.03307 = 0.09717 -0.01880 0.00626 -0.01587 AFIX 137 H40A 2 0.922391 -0.342422 0.696899 11.00000 -1.50000 H40B 2 0.934790 -0.326155 0.785045 11.00000 -1.50000 H40C 2 1.052598 -0.418336 0.758052 11.00000 -1.50000 AFIX 0 C2 1 0.333668 0.959905 0.718183 11.00000 0.08328 0.03452 = 0.05781 0.00085 0.02530 -0.00881 AFIX 43 H2 2 0.367616 0.884721 0.764626 11.00000 -1.20000 AFIX 0 C39 1 1.064856 -0.255072 0.613599 11.00000 0.03967 0.08416 = 0.10492 -0.06637 0.02785 -0.00479 AFIX 137 H39A 2 1.084106 -0.189375 0.584796 11.00000 -1.50000 H39B 2 1.005812 -0.253826 0.574997 11.00000 -1.50000 H39C 2 1.140591 -0.332767 0.630449 11.00000 -1.50000 AFIX 0 C20 1 0.786138 0.113339 0.935652 11.00000 0.09800 0.02967 = 0.10680 -0.00938 0.04521 -0.02930 AFIX 137 H20A 2 0.717318 0.133076 0.895135 11.00000 -1.50000 H20B 2 0.824767 0.027238 0.971432 11.00000 -1.50000 H20C 2 0.847061 0.131278 0.904654 11.00000 -1.50000 AFIX 0 C8 1 -0.047694 1.344507 0.582080 11.00000 0.03342 0.09586 = 0.09702 -0.05738 -0.00573 -0.01276 AFIX 137 H8A 2 -0.013715 1.363714 0.529612 11.00000 -1.50000 H8B 2 -0.116681 1.418683 0.584010 11.00000 -1.50000 H8C 2 -0.076869 1.286894 0.583620 11.00000 -1.50000 AFIX 0 C10 1 -0.009220 1.252522 0.740853 11.00000 0.06057 0.08397 = 0.06861 -0.02176 0.04250 -0.00005 AFIX 137 H10A 2 -0.005772 1.174578 0.750067 11.00000 -1.50000 H10B 2 -0.095436 1.314938 0.730885 11.00000 -1.50000 H10C 2 0.034786 1.246537 0.791106 11.00000 -1.50000 AFIX 0 C19 1 0.631669 0.169533 1.032611 11.00000 0.07742 0.05699 = 0.05477 -0.01175 0.02034 -0.04162 AFIX 137 H19A 2 0.594153 0.221393 1.065416 11.00000 -1.50000 H19B 2 0.665094 0.084581 1.070126 11.00000 -1.50000 H19C 2 0.569095 0.188882 0.987358 11.00000 -1.50000 AFIX 0 C28 1 0.192251 0.409691 1.010026 11.00000 0.07532 0.07283 = 0.06470 -0.03986 0.03501 -0.03984 AFIX 137 H28A 2 0.144760 0.476852 0.956766 11.00000 -1.50000 H28B 2 0.267470 0.411995 1.024258 11.00000 -1.50000 H28C 2 0.142424 0.417036 1.055607 11.00000 -1.50000 AFIX 0 C18 1 0.840783 0.147514 1.063284 11.00000 0.07171 0.07194 = 0.04247 0.02411 -0.02107 -0.04409 AFIX 137 H18A 2 0.907745 0.160578 1.038140 11.00000 -1.50000 H18B 2 0.871722 0.061119 1.095852 11.00000 -1.50000 H18C 2 0.809876 0.192724 1.101039 11.00000 -1.50000 AFIX 0 C9 1 0.087691 1.382925 0.662045 11.00000 0.02518 0.07657 = 0.16958 -0.07310 0.00365 -0.01258 AFIX 137 H9A 2 0.152452 1.347972 0.710516 11.00000 -1.50000 H9B 2 0.014691 1.451263 0.667675 11.00000 -1.50000 H9C 2 0.117574 1.411070 0.609352 11.00000 -1.50000 AFIX 0 C29 1 0.306853 0.179744 1.084760 11.00000 0.07007 0.09436 = 0.04155 -0.00783 0.02020 -0.01296 AFIX 137 H29A 2 0.374613 0.191012 1.101950 11.00000 -1.50000 H29B 2 0.340587 0.102651 1.076355 11.00000 -1.50000 H29C 2 0.254636 0.179244 1.129127 11.00000 -1.50000 AFIX 0 HKLF 4 REM scs_a.res in P-1 REM R1 = 0.1284 for 4876 Fo > 4sig(Fo) and 0.1708 for all 8789 data REM 472 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 3.462, deepest hole -3.365, 1-sigma level 0.251 Q1 1 0.4707 0.6548 0.5691 11.00000 0.05 3.09 Q2 1 0.6450 0.4639 0.5913 11.00000 0.05 2.94 Q3 1 0.5234 0.6005 0.6409 11.00000 0.05 2.48 Q4 1 0.6342 0.5052 0.6496 11.00000 0.05 2.29 Q5 1 0.4793 0.6003 0.5189 11.00000 0.05 2.28 Q6 1 0.5870 0.5314 0.5151 11.00000 0.05 1.95 Q7 1 0.4567 0.6264 0.6493 11.00000 0.05 1.72 Q8 1 0.4419 0.3723 0.5790 11.00000 0.05 1.53 Q9 1 0.4375 0.4185 0.6289 11.00000 0.05 1.46 Q10 1 0.3060 0.5279 0.4852 11.00000 0.05 1.26 Q11 1 0.7250 0.4350 0.6706 11.00000 0.05 1.25 Q12 1 0.7797 0.5567 0.6318 11.00000 0.05 1.22 Q13 1 0.4991 0.6728 0.6179 11.00000 0.05 1.21 Q14 1 0.6286 0.4369 0.5469 11.00000 0.05 1.17 Q15 1 0.4961 0.5700 0.5461 11.00000 0.05 1.13 Q16 1 0.6199 0.3076 0.5095 11.00000 0.05 1.13 ; _shelx_res_checksum 75317 _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 ; 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 0.55888(7) 0.56018(6) 0.58032(4) 0.0382(3) Uani 1 1 d . . . . . S4 S 0.3680(2) 0.4806(2) 0.55832(15) 0.0336(6) Uani 1 1 d . . . . . S1 S 0.6890(2) 0.6563(2) 0.61666(17) 0.0385(6) Uani 1 1 d . . . . . P1 P 0.5381(2) 0.7377(2) 0.66703(16) 0.0340(6) Uani 1 1 d . . . . . S2 S 0.3938(2) 0.7145(2) 0.64051(17) 0.0397(6) Uani 1 1 d . . . . . P2 P 0.5137(2) 0.3217(2) 0.63775(16) 0.0324(6) Uani 1 1 d . . . . . S3 S 0.6409(2) 0.3401(2) 0.69580(16) 0.0396(6) Uani 1 1 d . . . . . O1 O 0.5021(6) 0.8797(6) 0.6370(4) 0.0342(15) Uani 1 1 d . . . . . O4 O 0.5692(6) 0.2457(6) 0.5768(4) 0.0381(16) Uani 1 1 d . . . . . O3 O 0.4680(7) 0.2364(6) 0.7050(4) 0.0379(16) Uani 1 1 d . . . . . O2 O 0.5744(6) 0.6950(6) 0.7690(4) 0.0379(16) Uani 1 1 d . . . . . C31 C 0.6774(9) 0.1260(9) 0.6079(6) 0.032(2) Uani 1 1 d . . . . . C1 C 0.3890(9) 0.9717(9) 0.6463(6) 0.037(2) Uani 1 1 d . . . . . C32 C 0.7947(9) 0.1169(9) 0.5921(7) 0.040(2) Uani 1 1 d . . . . . H32 H 0.802943 0.186941 0.562997 0.048 Uiso 1 1 calc R U . . . C34 C 0.8893(9) -0.1098(9) 0.6636(6) 0.037(2) Uani 1 1 d . . . . . C4 C 0.1704(9) 1.1753(9) 0.6563(7) 0.039(2) Uani 1 1 d . . . . . C21 C 0.4126(8) 0.2529(8) 0.7786(5) 0.0294(19) Uani 1 1 d . . . . . C7 C 0.0542(10) 1.2877(10) 0.6599(7) 0.042(2) Uani 1 1 d . . . . . C15 C 0.7739(9) 0.3614(9) 0.8919(6) 0.035(2) Uani 1 1 d . . . . . H15 H 0.857198 0.301119 0.899899 0.042 Uiso 1 1 calc R U . . . C16 C 0.7405(9) 0.4848(9) 0.8376(6) 0.036(2) Uani 1 1 d . . . . . H16 H 0.800035 0.506708 0.812882 0.043 Uiso 1 1 calc R U . . . C35 C 0.7674(10) -0.0923(9) 0.6729(7) 0.042(2) Uani 1 1 d . . . . . H35 H 0.755636 -0.161381 0.696283 0.051 Uiso 1 1 calc R U . . . C11 C 0.6128(10) 0.5717(9) 0.8234(6) 0.036(2) Uani 1 1 d . . . . . C14 C 0.6923(9) 0.3268(8) 0.9323(6) 0.033(2) Uani 1 1 d . . . . . C37 C 1.0089(10) -0.2383(11) 0.6923(8) 0.050(3) Uani 1 1 d . . . . . C33 C 0.8990(11) 0.0002(10) 0.6209(7) 0.047(3) Uani 1 1 d . . . . . H33 H 0.977958 -0.006683 0.612244 0.056 Uiso 1 1 calc R U . . . C23 C 0.3062(9) 0.3742(10) 0.8639(6) 0.041(2) Uani 1 1 d . . . . . H23 H 0.273744 0.448488 0.872514 0.049 Uiso 1 1 calc R U . . . C22 C 0.3662(9) 0.3610(8) 0.7919(6) 0.036(2) Uani 1 1 d . . . . . H22 H 0.374247 0.426723 0.752985 0.044 Uiso 1 1 calc R U . . . C36 C 0.6647(9) 0.0222(9) 0.6490(7) 0.037(2) Uani 1 1 d . . . . . H36 H 0.586138 0.029952 0.660481 0.044 Uiso 1 1 calc R U . . . C25 C 0.3444(11) 0.1684(10) 0.9057(7) 0.048(3) Uani 1 1 d . . . . . H25 H 0.335651 0.102177 0.943126 0.058 Uiso 1 1 calc R U . . . C24 C 0.2956(10) 0.2732(10) 0.9230(6) 0.042(2) Uani 1 1 d . . . . . C17 C 0.7367(12) 0.1912(10) 0.9931(7) 0.049(3) Uani 1 1 d . . . . . C12 C 0.5280(10) 0.5400(9) 0.8658(6) 0.041(2) Uani 1 1 d . . . . . H12 H 0.444497 0.599688 0.858247 0.049 Uiso 1 1 calc R U . . . C27 C 0.2278(10) 0.2862(11) 0.9995(7) 0.046(3) Uani 1 1 d . . . . . C13 C 0.5672(10) 0.4178(9) 0.9206(6) 0.043(2) Uani 1 1 d . . . . . H13 H 0.509483 0.396679 0.949550 0.052 Uiso 1 1 calc R U . . . C6 C 0.3339(11) 1.0865(11) 0.5767(7) 0.059(3) Uani 1 1 d . . . . . H6 H 0.368384 1.095418 0.525724 0.071 Uiso 1 1 calc R U . . . C5 C 0.2281(10) 1.1866(11) 0.5838(8) 0.066(4) Uani 1 1 d . . . . . H5 H 0.195763 1.262932 0.538577 0.079 Uiso 1 1 calc R U . . . C38 C 1.1023(10) -0.2426(11) 0.7565(8) 0.054(3) Uani 1 1 d . . . . . H38A H 1.066678 -0.237025 0.808111 0.081 Uiso 1 1 calc R U . . . H38B H 1.119130 -0.174612 0.730432 0.081 Uiso 1 1 calc R U . . . H38C H 1.179308 -0.318817 0.771122 0.081 Uiso 1 1 calc R U . . . C26 C 0.4062(10) 0.1530(10) 0.8363(6) 0.041(2) Uani 1 1 d . . . . . H26 H 0.442100 0.077543 0.829066 0.049 Uiso 1 1 calc R U . . . C3 C 0.2245(13) 1.0619(11) 0.7224(8) 0.069(4) Uani 1 1 d . . . . . H3 H 0.187464 1.051966 0.772207 0.082 Uiso 1 1 calc R U . . . C30 C 0.1027(12) 0.2829(13) 0.9828(8) 0.062(3) Uani 1 1 d . . . . . H30A H 0.121853 0.201409 0.986981 0.093 Uiso 1 1 calc R U . . . H30B H 0.058465 0.340926 0.925995 0.093 Uiso 1 1 calc R U . . . H30C H 0.051073 0.304299 1.025347 0.093 Uiso 1 1 calc R U . . . C40 C 0.9767(11) -0.3406(11) 0.7372(9) 0.063(3) Uani 1 1 d . . . . . H40A H 0.922391 -0.342422 0.696899 0.094 Uiso 1 1 calc R U . . . H40B H 0.934790 -0.326155 0.785045 0.094 Uiso 1 1 calc R U . . . H40C H 1.052598 -0.418336 0.758052 0.094 Uiso 1 1 calc R U . . . C2 C 0.3337(13) 0.9599(12) 0.7182(8) 0.072(4) Uani 1 1 d . . . . . H2 H 0.367616 0.884721 0.764626 0.086 Uiso 1 1 calc R U . . . C39 C 1.0649(11) -0.2551(14) 0.6136(9) 0.078(5) Uani 1 1 d . . . . . H39A H 1.084106 -0.189375 0.584796 0.116 Uiso 1 1 calc R U . . . H39B H 1.005812 -0.253826 0.574997 0.116 Uiso 1 1 calc R U . . . H39C H 1.140591 -0.332767 0.630449 0.116 Uiso 1 1 calc R U . . . C20 C 0.7861(15) 0.1133(11) 0.9357(10) 0.084(5) Uani 1 1 d . . . . . H20A H 0.717318 0.133076 0.895135 0.126 Uiso 1 1 calc R U . . . H20B H 0.824767 0.027238 0.971432 0.126 Uiso 1 1 calc R U . . . H20C H 0.847061 0.131278 0.904654 0.126 Uiso 1 1 calc R U . . . C8 C -0.0477(11) 1.3445(14) 0.5821(9) 0.076(5) Uani 1 1 d . . . . . H8A H -0.013715 1.363714 0.529612 0.114 Uiso 1 1 calc R U . . . H8B H -0.116681 1.418683 0.584010 0.114 Uiso 1 1 calc R U . . . H8C H -0.076869 1.286894 0.583620 0.114 Uiso 1 1 calc R U . . . C10 C -0.0092(13) 1.2525(15) 0.7409(9) 0.088(5) Uani 1 1 d . . . . . H10A H -0.005772 1.174578 0.750067 0.132 Uiso 1 1 calc R U . . . H10B H -0.095436 1.314938 0.730885 0.132 Uiso 1 1 calc R U . . . H10C H 0.034786 1.246537 0.791106 0.132 Uiso 1 1 calc R U . . . C19 C 0.6317(13) 0.1695(12) 1.0326(8) 0.062(3) Uani 1 1 d . . . . . H19A H 0.594153 0.221393 1.065416 0.093 Uiso 1 1 calc R U . . . H19B H 0.665094 0.084581 1.070126 0.093 Uiso 1 1 calc R U . . . H19C H 0.569095 0.188882 0.987358 0.093 Uiso 1 1 calc R U . . . C28 C 0.1923(13) 0.4097(13) 1.0100(9) 0.065(4) Uani 1 1 d . . . . . H28A H 0.144760 0.476852 0.956766 0.098 Uiso 1 1 calc R U . . . H28B H 0.267470 0.411995 1.024258 0.098 Uiso 1 1 calc R U . . . H28C H 0.142424 0.417036 1.055607 0.098 Uiso 1 1 calc R U . . . C18 C 0.8408(13) 0.1475(13) 1.0633(7) 0.071(4) Uani 1 1 d . . . . . H18A H 0.907745 0.160578 1.038140 0.106 Uiso 1 1 calc R U . . . H18B H 0.871722 0.061119 1.095852 0.106 Uiso 1 1 calc R U . . . H18C H 0.809876 0.192724 1.101039 0.106 Uiso 1 1 calc R U . . . C9 C 0.0877(11) 1.3829(14) 0.6620(12) 0.087(6) Uani 1 1 d . . . . . H9A H 0.152452 1.347972 0.710516 0.130 Uiso 1 1 calc R U . . . H9B H 0.014691 1.451263 0.667675 0.130 Uiso 1 1 calc R U . . . H9C H 0.117574 1.411070 0.609352 0.130 Uiso 1 1 calc R U . . . C29 C 0.3069(13) 0.1797(15) 1.0848(8) 0.085(5) Uani 1 1 d . . . . . H29A H 0.374613 0.191012 1.101950 0.127 Uiso 1 1 calc R U . . . H29B H 0.340587 0.102651 1.076355 0.127 Uiso 1 1 calc R U . . . H29C H 0.254636 0.179244 1.129127 0.127 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 0.0426(5) 0.0319(5) 0.0417(5) -0.0124(4) 0.0077(4) -0.0198(4) S4 0.0257(11) 0.0283(13) 0.0382(12) -0.0068(10) 0.0039(10) -0.0096(10) S1 0.0379(13) 0.0337(14) 0.0489(14) -0.0155(11) 0.0119(11) -0.0211(11) P1 0.0357(13) 0.0282(14) 0.0417(14) -0.0115(11) 0.0078(11) -0.0192(11) S2 0.0293(12) 0.0424(15) 0.0541(15) -0.0237(12) 0.0097(11) -0.0184(11) P2 0.0306(12) 0.0293(13) 0.0360(13) -0.0072(10) 0.0076(10) -0.0167(11) S3 0.0375(13) 0.0376(15) 0.0434(14) -0.0076(11) -0.0003(11) -0.0226(12) O1 0.044(4) 0.023(3) 0.039(4) -0.006(3) 0.011(3) -0.022(3) O4 0.041(4) 0.037(4) 0.040(4) -0.016(3) 0.007(3) -0.020(3) O3 0.051(4) 0.029(4) 0.042(4) -0.007(3) 0.015(3) -0.030(3) O2 0.042(4) 0.024(4) 0.048(4) -0.012(3) 0.002(3) -0.017(3) C31 0.039(5) 0.036(5) 0.027(4) -0.009(4) 0.012(4) -0.025(4) C1 0.034(5) 0.030(5) 0.047(6) -0.012(4) 0.013(4) -0.017(4) C32 0.028(5) 0.031(5) 0.062(6) -0.014(5) 0.018(5) -0.016(4) C34 0.031(5) 0.039(6) 0.047(6) -0.019(5) 0.007(4) -0.019(4) C4 0.029(5) 0.038(6) 0.060(6) -0.028(5) 0.016(5) -0.018(4) C21 0.031(5) 0.031(5) 0.025(4) -0.003(4) 0.003(4) -0.020(4) C7 0.040(6) 0.037(6) 0.047(6) -0.019(5) 0.003(5) -0.015(5) C15 0.039(5) 0.029(5) 0.037(5) -0.007(4) 0.005(4) -0.019(4) C16 0.025(4) 0.033(5) 0.046(5) -0.012(4) 0.011(4) -0.014(4) C35 0.055(6) 0.023(5) 0.048(6) -0.011(4) 0.018(5) -0.021(5) C11 0.058(6) 0.026(5) 0.024(4) -0.008(4) 0.010(4) -0.021(5) C14 0.036(5) 0.022(5) 0.031(4) 0.002(4) 0.007(4) -0.014(4) C37 0.035(6) 0.059(8) 0.062(7) -0.035(6) 0.014(5) -0.018(5) C33 0.049(6) 0.038(6) 0.053(6) -0.003(5) 0.009(5) -0.030(5) C23 0.032(5) 0.038(6) 0.046(6) -0.017(5) 0.008(4) -0.011(5) C22 0.042(5) 0.020(5) 0.036(5) 0.003(4) 0.001(4) -0.015(4) C36 0.030(5) 0.025(5) 0.061(6) -0.018(4) 0.012(4) -0.017(4) C25 0.059(7) 0.034(6) 0.051(6) -0.005(5) 0.023(5) -0.030(5) C24 0.039(5) 0.040(6) 0.038(5) -0.014(5) 0.005(4) -0.011(5) C17 0.067(8) 0.040(7) 0.045(6) -0.006(5) 0.008(5) -0.036(6) C12 0.037(5) 0.031(5) 0.046(6) -0.012(4) 0.012(4) -0.011(4) C27 0.034(5) 0.059(7) 0.056(7) -0.024(6) 0.023(5) -0.031(5) C13 0.053(6) 0.034(6) 0.036(5) 0.003(4) 0.011(5) -0.026(5) C6 0.056(7) 0.043(7) 0.041(6) 0.008(5) 0.016(5) -0.011(6) C5 0.031(6) 0.036(6) 0.066(8) 0.015(5) 0.027(5) 0.011(5) C38 0.041(6) 0.042(7) 0.069(8) -0.012(6) -0.004(6) -0.019(5) C26 0.049(6) 0.032(6) 0.044(6) -0.012(4) 0.018(5) -0.023(5) C3 0.084(9) 0.033(7) 0.052(7) -0.001(5) 0.034(7) -0.010(6) C30 0.072(8) 0.089(10) 0.061(7) -0.037(7) 0.037(7) -0.061(8) C40 0.050(7) 0.033(7) 0.097(10) -0.019(6) 0.006(7) -0.016(5) C2 0.083(10) 0.035(7) 0.058(7) 0.001(6) 0.025(7) -0.009(7) C39 0.040(7) 0.084(11) 0.105(11) -0.066(9) 0.028(7) -0.005(7) C20 0.098(11) 0.030(7) 0.107(11) -0.009(7) 0.045(10) -0.029(7) C8 0.033(6) 0.096(12) 0.097(11) -0.057(9) -0.006(7) -0.013(7) C10 0.061(8) 0.084(11) 0.069(9) -0.022(8) 0.043(7) 0.000(8) C19 0.077(9) 0.057(8) 0.055(7) -0.012(6) 0.020(7) -0.042(7) C28 0.075(9) 0.073(10) 0.065(8) -0.040(7) 0.035(7) -0.040(8) C18 0.072(9) 0.072(9) 0.042(6) 0.024(6) -0.021(6) -0.044(8) C9 0.025(6) 0.077(11) 0.170(17) -0.073(11) 0.004(8) -0.013(6) C29 0.070(9) 0.094(12) 0.042(7) -0.008(7) 0.020(6) -0.013(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 14 14 -4 0.1082 -15 -15 -7 0.0858 5 7 22 0.0820 -5 -7 -22 0.0820 11 1 -17 0.1136 -14 -5 13 0.1405 -4 -17 -16 0.1180 5 -13 -7 0.1205 3 17 3 0.1314 -2 14 17 0.1423 4 -9 10 0.1007 2 2 -21 0.0770 -12 -16 1 0.0804 16 5 5 0.1105 3 13 -9 0.1043 -14 -1 -7 0.1333 -8 0 -17 0.1131 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 S4 Cd1 S4 86.47(8) 2_666 . ? S4 Cd1 S1 104.61(8) 2_666 . ? S4 Cd1 P1 137.63(8) 2_666 . ? S4 Cd1 P1 127.40(7) . . ? S4 Cd1 S3 103.13(9) 2_666 . ? S1 Cd1 S4 167.60(8) . . ? S1 Cd1 P1 40.20(8) . . ? S2 Cd1 S4 145.16(9) . 2_666 ? S2 Cd1 S4 87.59(8) . . ? S2 Cd1 S1 80.13(8) . . ? S2 Cd1 P1 40.27(8) . . ? S2 Cd1 S3 108.10(9) . . ? S3 Cd1 S4 73.99(8) . . ? S3 Cd1 S1 108.12(9) . . ? S3 Cd1 P1 109.89(8) . . ? Cd1 S4 Cd1 93.53(8) 2_666 . ? P2 S4 Cd1 93.48(11) . 2_666 ? P2 S4 Cd1 77.44(10) . . ? P1 S1 Cd1 81.89(11) . . ? S1 P1 Cd1 57.91(10) . . ? S1 P1 S2 114.61(16) . . ? S2 P1 Cd1 57.35(10) . . ? O1 P1 Cd1 136.9(3) . . ? O1 P1 S1 107.7(3) . . ? O1 P1 S2 112.4(3) . . ? O1 P1 O2 100.4(3) . . ? O2 P1 Cd1 122.7(3) . . ? O2 P1 S1 110.2(3) . . ? O2 P1 S2 110.7(3) . . ? P1 S2 Cd1 82.39(11) . . ? S3 P2 S4 115.66(16) . . ? O4 P2 S4 103.2(3) . . ? O4 P2 S3 113.2(3) . . ? O3 P2 S4 112.0(3) . . ? O3 P2 S3 111.2(3) . . ? O3 P2 O4 100.3(4) . . ? P2 S3 Cd1 89.15(12) . . ? C1 O1 P1 124.7(6) . . ? C31 O4 P2 121.5(6) . . ? C21 O3 P2 127.8(6) . . ? C11 O2 P1 120.1(6) . . ? C32 C31 O4 118.4(8) . . ? C36 C31 O4 120.5(9) . . ? C36 C31 C32 121.0(9) . . ? O1 C1 C6 116.5(9) . . ? C2 C1 O1 124.8(9) . . ? C2 C1 C6 118.6(10) . . ? C31 C32 H32 121.0 . . ? C33 C32 C31 118.1(9) . . ? C33 C32 H32 121.0 . . ? C35 C34 C37 124.2(10) . . ? C35 C34 C33 115.5(9) . . ? C33 C34 C37 120.2(9) . . ? C5 C4 C7 119.1(9) . . ? C3 C4 C7 124.0(10) . . ? C3 C4 C5 116.9(9) . . ? C22 C21 O3 123.0(8) . . ? C22 C21 C26 121.1(9) . . ? C26 C21 O3 115.9(8) . . ? C4 C7 C8 111.7(8) . . ? C4 C7 C10 111.5(9) . . ? C8 C7 C10 104.8(11) . . ? C9 C7 C4 110.3(9) . . ? C9 C7 C8 108.7(11) . . ? C9 C7 C10 109.6(11) . . ? C16 C15 H15 118.1 . . ? C14 C15 H15 118.1 . . ? C14 C15 C16 123.8(9) . . ? C15 C16 H16 121.8 . . ? C11 C16 C15 116.4(9) . . ? C11 C16 H16 121.8 . . ? C34 C35 H35 118.7 . . ? C36 C35 C34 122.6(9) . . ? C36 C35 H35 118.7 . . ? C16 C11 O2 118.6(9) . . ? C12 C11 O2 120.2(9) . . ? C12 C11 C16 121.0(9) . . ? C15 C14 C17 120.8(9) . . ? C15 C14 C13 118.0(9) . . ? C13 C14 C17 121.1(9) . . ? C38 C37 C34 108.6(8) . . ? C40 C37 C34 111.0(9) . . ? C40 C37 C38 108.4(10) . . ? C39 C37 C34 108.4(10) . . ? C39 C37 C38 110.8(10) . . ? C39 C37 C40 109.6(11) . . ? C32 C33 C34 122.5(10) . . ? C32 C33 H33 118.8 . . ? C34 C33 H33 118.8 . . ? C22 C23 H23 120.4 . . ? C22 C23 C24 119.3(9) . . ? C24 C23 H23 120.4 . . ? C21 C22 C23 120.5(9) . . ? C21 C22 H22 119.7 . . ? C23 C22 H22 119.7 . . ? C31 C36 H36 120.0 . . ? C35 C36 C31 120.1(9) . . ? C35 C36 H36 120.0 . . ? C24 C25 H25 117.7 . . ? C24 C25 C26 124.6(10) . . ? C26 C25 H25 117.7 . . ? C23 C24 C27 120.4(9) . . ? C25 C24 C23 116.9(9) . . ? C25 C24 C27 122.7(10) . . ? C20 C17 C14 106.0(9) . . ? C19 C17 C14 113.4(10) . . ? C19 C17 C20 107.0(10) . . ? C18 C17 C14 111.8(9) . . ? C18 C17 C20 108.8(12) . . ? C18 C17 C19 109.5(10) . . ? C11 C12 H12 120.1 . . ? C11 C12 C13 119.9(9) . . ? C13 C12 H12 120.1 . . ? C24 C27 C30 107.5(9) . . ? C24 C27 C28 112.7(10) . . ? C24 C27 C29 111.6(9) . . ? C28 C27 C30 107.5(10) . . ? C29 C27 C30 108.8(11) . . ? C29 C27 C28 108.6(11) . . ? C14 C13 H13 119.6 . . ? C12 C13 C14 120.7(9) . . ? C12 C13 H13 119.6 . . ? C1 C6 H6 119.9 . . ? C5 C6 C1 120.3(10) . . ? C5 C6 H6 119.9 . . ? C4 C5 C6 121.5(10) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C21 C26 C25 117.5(9) . . ? C21 C26 H26 121.2 . . ? C25 C26 H26 121.2 . . ? C4 C3 H3 118.6 . . ? C4 C3 C2 122.9(11) . . ? C2 C3 H3 118.6 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C1 C2 C3 119.8(11) . . ? C1 C2 H2 120.1 . . ? C3 C2 H2 120.1 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19B 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 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 S4 3.003(3) . ? Cd1 S4 2.584(3) 2_666 ? Cd1 S1 2.602(3) . ? Cd1 P1 3.040(3) . ? Cd1 S2 2.582(3) . ? Cd1 S3 2.590(3) . ? S4 P2 2.020(3) . ? S1 P1 1.982(4) . ? P1 S2 1.983(4) . ? P1 O1 1.592(6) . ? P1 O2 1.594(7) . ? P2 S3 1.975(4) . ? P2 O4 1.583(7) . ? P2 O3 1.579(7) . ? O1 C1 1.401(11) . ? O4 C31 1.431(11) . ? O3 C21 1.415(11) . ? O2 C11 1.410(11) . ? C31 C32 1.395(13) . ? C31 C36 1.377(13) . ? C1 C6 1.410(14) . ? C1 C2 1.353(15) . ? C32 H32 0.9300 . ? C32 C33 1.389(14) . ? C34 C35 1.399(14) . ? C34 C37 1.556(14) . ? C34 C33 1.431(14) . ? C4 C7 1.521(13) . ? C4 C5 1.377(14) . ? C4 C3 1.372(15) . ? C21 C22 1.359(13) . ? C21 C26 1.371(13) . ? C7 C8 1.524(15) . ? C7 C10 1.571(17) . ? C7 C9 1.485(18) . ? C15 H15 0.9300 . ? C15 C16 1.423(13) . ? C15 C14 1.341(13) . ? C16 H16 0.9300 . ? C16 C11 1.403(13) . ? C35 H35 0.9300 . ? C35 C36 1.368(13) . ? C11 C12 1.370(14) . ? C14 C17 1.551(13) . ? C14 C13 1.399(14) . ? C37 C38 1.538(15) . ? C37 C40 1.512(17) . ? C37 C39 1.495(15) . ? C33 H33 0.9300 . ? C23 H23 0.9300 . ? C23 C22 1.405(13) . ? C23 C24 1.414(15) . ? C22 H22 0.9300 . ? C36 H36 0.9300 . ? C25 H25 0.9300 . ? C25 C24 1.355(14) . ? C25 C26 1.381(14) . ? C24 C27 1.512(14) . ? C17 C20 1.543(17) . ? C17 C19 1.513(16) . ? C17 C18 1.491(15) . ? C12 H12 0.9300 . ? C12 C13 1.399(13) . ? C27 C30 1.564(15) . ? C27 C28 1.544(17) . ? C27 C29 1.540(16) . ? C13 H13 0.9300 . ? C6 H6 0.9300 . ? C6 C5 1.392(15) . ? C5 H5 0.9300 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C26 H26 0.9300 . ? C3 H3 0.9300 . ? C3 C2 1.409(16) . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C2 H2 0.9300 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? 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 Cd1 P1 O1 C1 106.5(7) . . . . ? Cd1 P1 O2 C11 -2.9(8) . . . . ? S4 P2 O4 C31 178.7(6) . . . . ? S4 P2 O3 C21 -73.3(7) . . . . ? S1 P1 O1 C1 168.1(6) . . . . ? S1 P1 O2 C11 -67.0(7) . . . . ? P1 O1 C1 C6 -140.1(9) . . . . ? P1 O1 C1 C2 43.5(14) . . . . ? P1 O2 C11 C16 87.3(10) . . . . ? P1 O2 C11 C12 -97.1(10) . . . . ? S2 P1 O1 C1 41.0(7) . . . . ? S2 P1 O2 C11 60.8(7) . . . . ? P2 O4 C31 C32 -97.1(9) . . . . ? P2 O4 C31 C36 85.8(10) . . . . ? P2 O3 C21 C22 14.5(13) . . . . ? P2 O3 C21 C26 -166.6(7) . . . . ? S3 P2 O4 C31 53.0(7) . . . . ? S3 P2 O3 C21 57.8(8) . . . . ? O1 P1 O2 C11 179.6(7) . . . . ? O1 C1 C6 C5 -173.8(11) . . . . ? O1 C1 C2 C3 175.5(12) . . . . ? O4 P2 O3 C21 177.8(7) . . . . ? O4 C31 C32 C33 -178.8(8) . . . . ? O4 C31 C36 C35 175.3(9) . . . . ? O3 P2 O4 C31 -65.6(7) . . . . ? O3 C21 C22 C23 176.6(8) . . . . ? O3 C21 C26 C25 -175.3(9) . . . . ? O2 P1 O1 C1 -76.6(7) . . . . ? O2 C11 C12 C13 -179.2(8) . . . . ? C31 C32 C33 C34 1.9(16) . . . . ? C1 C6 C5 C4 -4(2) . . . . ? C32 C31 C36 C35 -1.7(15) . . . . ? C34 C35 C36 C31 5.1(15) . . . . ? C4 C3 C2 C1 0(2) . . . . ? C7 C4 C5 C6 -179.3(12) . . . . ? C7 C4 C3 C2 -178.6(12) . . . . ? C15 C16 C11 O2 -179.1(8) . . . . ? C15 C16 C11 C12 5.3(14) . . . . ? C15 C14 C17 C20 -62.7(13) . . . . ? C15 C14 C17 C19 -179.8(10) . . . . ? C15 C14 C17 C18 55.8(14) . . . . ? C15 C14 C13 C12 2.3(15) . . . . ? C16 C15 C14 C17 -177.8(9) . . . . ? C16 C15 C14 C13 -0.4(15) . . . . ? C16 C11 C12 C13 -3.6(15) . . . . ? C35 C34 C37 C38 -123.1(11) . . . . ? C35 C34 C37 C40 -4.0(14) . . . . ? C35 C34 C37 C39 116.4(12) . . . . ? C35 C34 C33 C32 1.2(15) . . . . ? C11 C12 C13 C14 -0.4(15) . . . . ? C14 C15 C16 C11 -3.4(14) . . . . ? C37 C34 C35 C36 178.2(9) . . . . ? C37 C34 C33 C32 178.3(9) . . . . ? C33 C34 C35 C36 -4.7(15) . . . . ? C33 C34 C37 C38 60.0(13) . . . . ? C33 C34 C37 C40 179.1(10) . . . . ? C33 C34 C37 C39 -60.5(13) . . . . ? C23 C24 C27 C30 110.3(12) . . . . ? C23 C24 C27 C28 -8.0(14) . . . . ? C23 C24 C27 C29 -130.4(12) . . . . ? C22 C21 C26 C25 3.6(15) . . . . ? C22 C23 C24 C25 -0.4(15) . . . . ? C22 C23 C24 C27 -178.1(9) . . . . ? C36 C31 C32 C33 -1.7(15) . . . . ? C25 C24 C27 C30 -67.2(13) . . . . ? C25 C24 C27 C28 174.6(11) . . . . ? C25 C24 C27 C29 52.1(15) . . . . ? C24 C23 C22 C21 0.6(14) . . . . ? C24 C25 C26 C21 -3.6(17) . . . . ? C17 C14 C13 C12 179.8(9) . . . . ? C13 C14 C17 C20 119.9(12) . . . . ? C13 C14 C17 C19 2.8(14) . . . . ? C13 C14 C17 C18 -121.6(12) . . . . ? C6 C1 C2 C3 -1(2) . . . . ? C5 C4 C7 C8 54.9(15) . . . . ? C5 C4 C7 C10 171.8(12) . . . . ? C5 C4 C7 C9 -66.1(15) . . . . ? C5 C4 C3 C2 0(2) . . . . ? C26 C21 C22 C23 -2.3(15) . . . . ? C26 C25 C24 C23 2.0(17) . . . . ? C26 C25 C24 C27 179.6(10) . . . . ? C3 C4 C7 C8 -126.8(14) . . . . ? C3 C4 C7 C10 -9.9(16) . . . . ? C3 C4 C7 C9 112.1(15) . . . . ? C3 C4 C5 C6 2(2) . . . . ? C2 C1 C6 C5 3(2) . . . . ?