# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H48 Mg N28 O17, 2(Cd Cl4), 2(H3 O), 17(H2 O)' _chemical_formula_sum 'C42 H88 Cd2 Cl8 Mg N28 O36' _chemical_formula_weight 2094.11 # 19 water molecules in the compounds were omitted # using the SQUEEZE option of the PLATON program. 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' 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' Cl Cl 0.1484 0.1585 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.7744(15) _cell_length_b 17.5872(16) _cell_length_c 28.665(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.248(3) _cell_angle_gamma 90.00 _cell_volume 8433.3(13) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4272 _exptl_absorpt_coefficient_mu 0.864 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7637 _exptl_absorpt_correction_T_max 0.8131 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex2 CCD Detector' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 73997 _diffrn_reflns_av_R_equivalents 0.0679 _diffrn_reflns_av_sigmaI/netI 0.0603 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16328 _reflns_number_gt 11279 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16328 _refine_ls_number_parameters 883 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0693 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1415 _refine_ls_wR_factor_gt 0.1326 _refine_ls_goodness_of_fit_ref 0.948 _refine_ls_restrained_S_all 0.948 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1W O 0.24901(16) -0.05731(15) 0.31514(10) 0.0507(7) Uani 1 1 d . . . O2W O 0.4158(2) -0.03423(15) 0.36461(9) 0.0581(8) Uani 1 1 d . . . O3W O 0.32308(18) -0.13545(17) 0.24353(10) 0.0626(8) Uani 1 1 d . . . Mg1 Mg 0.36818(7) -0.08029(6) 0.30331(4) 0.0375(3) Uani 1 1 d . . . Cl1 Cl 0.35716(6) 0.71631(6) 0.45796(3) 0.0454(2) Uani 1 1 d . . . Cl2 Cl 0.10539(6) 0.69669(7) 0.45039(4) 0.0579(3) Uani 1 1 d . . . Cl3 Cl 0.24714(7) 0.60033(7) 0.55351(4) 0.0577(3) Uani 1 1 d . . . Cl4 Cl 0.22315(9) 0.82534(8) 0.54296(5) 0.0827(4) Uani 1 1 d . . . Cl5 Cl -0.12172(6) 0.55756(6) 0.37415(4) 0.0594(3) Uani 1 1 d . . . Cl6 Cl -0.36012(6) 0.58809(6) 0.37446(3) 0.0496(2) Uani 1 1 d . . . Cl7 Cl -0.27808(6) 0.40739(7) 0.30479(4) 0.0619(3) Uani 1 1 d . . . Cl8 Cl -0.24671(10) 0.61602(10) 0.25764(7) 0.1097(6) Uani 1 1 d . . . Cd1 Cd 0.231912(17) 0.705429(18) 0.498405(10) 0.04781(10) Uani 1 1 d . . . Cd2 Cd -0.251851(17) 0.539022(18) 0.330031(12) 0.05269(11) Uani 1 1 d . . . C1 C 0.39051(19) 0.06960(17) 0.24457(11) 0.0273(7) Uani 1 1 d . . . C2 C 0.37487(19) 0.13581(18) 0.17434(11) 0.0282(7) Uani 1 1 d . . . H2 H 0.3774 0.1100 0.1438 0.034 Uiso 1 1 calc R . . C3 C 0.4585(2) 0.15183(19) 0.19796(12) 0.0328(7) Uani 1 1 d . . . H3 H 0.5011 0.1351 0.1781 0.039 Uiso 1 1 calc R . . C4 C 0.3896(2) 0.26591(19) 0.18552(11) 0.0301(7) Uani 1 1 d . . . C5 C 0.5299(2) 0.09813(18) 0.27265(12) 0.0345(8) Uani 1 1 d . . . H5A H 0.5247 0.0504 0.2898 0.041 Uiso 1 1 calc R . . H5B H 0.5770 0.0937 0.2546 0.041 Uiso 1 1 calc R . . C6 C 0.5308(2) 0.2762(2) 0.21805(13) 0.0409(9) Uani 1 1 d . . . H6A H 0.5768 0.2516 0.2052 0.049 Uiso 1 1 calc R . . H6B H 0.5258 0.3273 0.2046 0.049 Uiso 1 1 calc R . . C7 C 0.5304(2) 0.1500(2) 0.35257(13) 0.0379(8) Uani 1 1 d . . . C8 C 0.5876(2) 0.22732(19) 0.29695(12) 0.0342(8) Uani 1 1 d . . . H8 H 0.6406 0.2149 0.2858 0.041 Uiso 1 1 calc R . . C9 C 0.5954(2) 0.26629(19) 0.34593(12) 0.0349(8) Uani 1 1 d . . . H9 H 0.6519 0.2774 0.3562 0.042 Uiso 1 1 calc R . . C10 C 0.5253(2) 0.3462(2) 0.29211(13) 0.0377(8) Uani 1 1 d . . . C11 C 0.5661(2) 0.2168(2) 0.42601(13) 0.0427(9) Uani 1 1 d . . . H11A H 0.6202 0.2328 0.4370 0.051 Uiso 1 1 calc R . . H11B H 0.5572 0.1661 0.4388 0.051 Uiso 1 1 calc R . . C12 C 0.5566(2) 0.39887(19) 0.37077(14) 0.0409(9) Uani 1 1 d . . . H12A H 0.6121 0.4017 0.3840 0.049 Uiso 1 1 calc R . . H12B H 0.5448 0.4461 0.3534 0.049 Uiso 1 1 calc R . . C13 C 0.4450(3) 0.2469(2) 0.46636(14) 0.0440(9) Uani 1 1 d . . . C14 C 0.5256(2) 0.34907(19) 0.44992(13) 0.0409(9) Uani 1 1 d . . . H14 H 0.5810 0.3587 0.4628 0.049 Uiso 1 1 calc R . . C15 C 0.4628(2) 0.37490(19) 0.48400(13) 0.0400(9) Uani 1 1 d . . . H15 H 0.4881 0.3884 0.5152 0.048 Uiso 1 1 calc R . . C16 C 0.4482(2) 0.44783(19) 0.41560(14) 0.0404(9) Uani 1 1 d . . . C17 C 0.3534(3) 0.2990(2) 0.52087(15) 0.0502(10) Uani 1 1 d . . . H17A H 0.3743 0.3230 0.5501 0.060 Uiso 1 1 calc R . . H17B H 0.3469 0.2446 0.5270 0.060 Uiso 1 1 calc R . . C18 C 0.3667(2) 0.4886(2) 0.47956(13) 0.0393(9) Uani 1 1 d . . . H18A H 0.3826 0.4979 0.5126 0.047 Uiso 1 1 calc R . . H18B H 0.3664 0.5376 0.4634 0.047 Uiso 1 1 calc R . . C19 C 0.2098(3) 0.2879(2) 0.49564(15) 0.0505(10) Uani 1 1 d . . . C20 C 0.2578(2) 0.4111(2) 0.51181(13) 0.0420(9) Uani 1 1 d . . . H20 H 0.2741 0.4300 0.5436 0.050 Uiso 1 1 calc R . . C21 C 0.1658(2) 0.4132(2) 0.50126(12) 0.0386(8) Uani 1 1 d . . . H21 H 0.1384 0.4319 0.5285 0.046 Uiso 1 1 calc R . . C22 C 0.2272(2) 0.49428(19) 0.44948(12) 0.0317(7) Uani 1 1 d . . . C23 C 0.0636(3) 0.3070(2) 0.49249(15) 0.0521(10) Uani 1 1 d . . . H23A H 0.0374 0.3358 0.5163 0.062 Uiso 1 1 calc R . . H23B H 0.0657 0.2536 0.5022 0.062 Uiso 1 1 calc R . . C24 C 0.0801(2) 0.49253(19) 0.44230(12) 0.0358(8) Uani 1 1 d . . . H24A H 0.0893 0.5373 0.4230 0.043 Uiso 1 1 calc R . . H24B H 0.0482 0.5089 0.4678 0.043 Uiso 1 1 calc R . . C25 C -0.0173(3) 0.2517(2) 0.42590(14) 0.0466(10) Uani 1 1 d . . . C26 C -0.0199(2) 0.3835(2) 0.43087(13) 0.0373(8) Uani 1 1 d . . . H26 H -0.0531 0.4067 0.4542 0.045 Uiso 1 1 calc R . . C27 C -0.0709(2) 0.35905(19) 0.38713(12) 0.0346(8) Uani 1 1 d . . . H27 H -0.1259 0.3797 0.3865 0.041 Uiso 1 1 calc R . . C28 C 0.0299(2) 0.44066(19) 0.36620(13) 0.0336(8) Uani 1 1 d . . . C29 C -0.1170(3) 0.2273(2) 0.35931(14) 0.0475(10) Uani 1 1 d . . . H29A H -0.1196 0.1771 0.3740 0.057 Uiso 1 1 calc R . . H29B H -0.1716 0.2473 0.3553 0.057 Uiso 1 1 calc R . . C30 C -0.0647(2) 0.39969(19) 0.30244(12) 0.0352(8) Uani 1 1 d . . . H30A H -0.1215 0.4111 0.3046 0.042 Uiso 1 1 calc R . . H30B H -0.0401 0.4436 0.2882 0.042 Uiso 1 1 calc R . . C31 C -0.0453(2) 0.1552(2) 0.30163(15) 0.0437(9) Uani 1 1 d . . . C32 C -0.1070(2) 0.2669(2) 0.27467(13) 0.0383(8) Uani 1 1 d . . . H32 H -0.1646 0.2794 0.2715 0.046 Uiso 1 1 calc R . . C33 C -0.0813(2) 0.21892(19) 0.23263(13) 0.0371(8) Uani 1 1 d . . . H33 H -0.1281 0.1999 0.2129 0.045 Uiso 1 1 calc R . . C34 C -0.0203(2) 0.33780(18) 0.23213(12) 0.0329(8) Uani 1 1 d . . . C35 C -0.0059(2) 0.09393(19) 0.23007(13) 0.0364(8) Uani 1 1 d . . . H35A H 0.0007 0.0504 0.2513 0.044 Uiso 1 1 calc R . . H35B H -0.0457 0.0799 0.2048 0.044 Uiso 1 1 calc R . . C36 C -0.00952(19) 0.26009(19) 0.16179(12) 0.0321(8) Uani 1 1 d . . . H36A H -0.0049 0.3094 0.1463 0.039 Uiso 1 1 calc R . . H36B H -0.0506 0.2306 0.1437 0.039 Uiso 1 1 calc R . . C37 C 0.1387(2) 0.07219(18) 0.22616(12) 0.0334(8) Uani 1 1 d . . . C38 C 0.07479(19) 0.13938(18) 0.16397(11) 0.0304(7) Uani 1 1 d . . . H38 H 0.0387 0.1128 0.1404 0.036 Uiso 1 1 calc R . . C39 C 0.16295(19) 0.12779(17) 0.15513(11) 0.0299(7) Uani 1 1 d . . . H39 H 0.1697 0.1029 0.1247 0.036 Uiso 1 1 calc R . . C40 C 0.1360(2) 0.25624(19) 0.15833(11) 0.0308(7) Uani 1 1 d . . . C41 C 0.26880(19) 0.04072(18) 0.19502(12) 0.0323(8) Uani 1 1 d . . . H41A H 0.2674 -0.0018 0.2171 0.039 Uiso 1 1 calc R . . H41B H 0.2749 0.0195 0.1639 0.039 Uiso 1 1 calc R . . C42 C 0.27004(19) 0.22319(18) 0.13743(11) 0.0289(7) Uani 1 1 d . . . H42A H 0.2749 0.1925 0.1092 0.035 Uiso 1 1 calc R . . H42B H 0.2689 0.2768 0.1281 0.035 Uiso 1 1 calc R . . N1 N 0.33732(16) 0.08808(14) 0.20832(9) 0.0284(6) Uani 1 1 d . . . N2 N 0.45949(16) 0.10819(15) 0.24050(10) 0.0317(6) Uani 1 1 d . . . N3 N 0.33957(16) 0.21013(14) 0.16951(9) 0.0297(6) Uani 1 1 d . . . N4 N 0.45877(17) 0.23290(15) 0.20381(10) 0.0352(7) Uani 1 1 d . . . N5 N 0.54256(17) 0.15969(15) 0.30596(10) 0.0361(7) Uani 1 1 d . . . N6 N 0.56089(19) 0.21213(15) 0.37617(10) 0.0380(7) Uani 1 1 d . . . N7 N 0.54607(18) 0.28263(16) 0.26780(11) 0.0383(7) Uani 1 1 d . . . N8 N 0.54905(17) 0.33529(15) 0.33838(10) 0.0351(7) Uani 1 1 d . . . N9 N 0.50920(19) 0.26903(15) 0.44386(11) 0.0383(7) Uani 1 1 d . . . N10 N 0.4112(2) 0.30841(16) 0.48607(11) 0.0439(8) Uani 1 1 d . . . N11 N 0.50489(18) 0.39371(16) 0.40824(11) 0.0389(7) Uani 1 1 d . . . N12 N 0.42610(18) 0.43994(16) 0.46043(11) 0.0393(7) Uani 1 1 d . . . N13 N 0.2756(2) 0.33168(18) 0.50672(12) 0.0469(8) Uani 1 1 d . . . N14 N 0.14459(19) 0.33514(17) 0.49009(11) 0.0451(8) Uani 1 1 d . . . N15 N 0.28773(17) 0.45873(16) 0.47594(10) 0.0373(7) Uani 1 1 d . . . N16 N 0.15583(17) 0.46530(16) 0.46213(10) 0.0350(7) Uani 1 1 d . . . N17 N 0.0159(2) 0.31316(17) 0.44813(11) 0.0457(8) Uani 1 1 d . . . N18 N -0.0697(2) 0.27690(17) 0.39036(11) 0.0437(8) Uani 1 1 d . . . N19 N 0.03444(17) 0.43751(16) 0.41393(10) 0.0341(6) Uani 1 1 d . . . N20 N -0.02731(16) 0.38863(15) 0.34939(10) 0.0339(6) Uani 1 1 d . . . N21 N -0.0872(2) 0.21830(17) 0.31405(11) 0.0426(8) Uani 1 1 d . . . N22 N -0.03609(17) 0.15757(16) 0.25535(10) 0.0363(7) Uani 1 1 d . . . N23 N -0.05749(17) 0.33428(16) 0.27270(10) 0.0344(7) Uani 1 1 d . . . N24 N -0.03478(17) 0.27246(16) 0.20779(10) 0.0350(7) Uani 1 1 d . . . N25 N 0.06922(16) 0.10856(15) 0.21034(10) 0.0319(6) Uani 1 1 d . . . N26 N 0.19345(16) 0.08170(15) 0.19433(10) 0.0312(6) Uani 1 1 d . . . N27 N 0.06545(16) 0.22080(15) 0.16125(10) 0.0316(6) Uani 1 1 d . . . N28 N 0.19554(16) 0.20465(14) 0.15714(10) 0.0298(6) Uani 1 1 d . . . O1 O 0.37733(14) 0.02548(12) 0.27633(8) 0.0347(5) Uani 1 1 d . . . O2 O 0.49933(18) 0.09608(14) 0.36983(9) 0.0526(7) Uani 1 1 d . . . O3 O 0.4197(2) 0.18116(15) 0.46810(12) 0.0651(9) Uani 1 1 d . . . O4 O 0.2073(2) 0.21901(16) 0.49155(12) 0.0663(9) Uani 1 1 d . . . O5 O -0.0034(2) 0.18528(15) 0.43562(11) 0.0628(8) Uani 1 1 d . . . O6 O -0.02112(19) 0.10468(16) 0.32870(10) 0.0564(7) Uani 1 1 d . . . O7 O 0.14789(15) 0.03702(14) 0.26328(9) 0.0430(6) Uani 1 1 d . . . O8 O 0.37626(15) 0.33421(13) 0.18323(9) 0.0421(6) Uani 1 1 d . . . O9 O 0.49198(16) 0.40238(14) 0.27530(10) 0.0509(7) Uani 1 1 d . . . O10 O 0.42272(17) 0.49499(15) 0.38776(10) 0.0547(7) Uani 1 1 d . . . O11 O 0.23483(15) 0.54392(14) 0.42064(9) 0.0410(6) Uani 1 1 d . . . O12 O 0.06871(15) 0.48181(14) 0.34255(9) 0.0423(6) Uani 1 1 d . . . O13 O 0.02030(15) 0.39141(13) 0.21974(9) 0.0407(6) Uani 1 1 d . . . O14 O 0.14542(14) 0.32603(12) 0.15600(8) 0.0372(6) 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 O1W 0.0451(16) 0.0471(16) 0.0609(18) 0.0175(13) 0.0102(13) 0.0060(12) O2W 0.087(2) 0.0473(16) 0.0388(16) -0.0008(12) -0.0011(15) -0.0251(15) O3W 0.067(2) 0.0614(19) 0.0561(18) -0.0162(15) -0.0189(15) 0.0052(15) Mg1 0.0427(7) 0.0332(6) 0.0359(7) 0.0029(5) -0.0011(5) -0.0010(5) Cl1 0.0373(5) 0.0686(6) 0.0300(5) 0.0028(4) 0.0005(4) -0.0053(4) Cl2 0.0321(5) 0.0824(8) 0.0592(7) -0.0063(5) 0.0038(5) 0.0005(5) Cl3 0.0529(6) 0.0733(7) 0.0483(6) 0.0118(5) 0.0137(5) 0.0076(5) Cl4 0.0735(9) 0.0851(9) 0.0913(10) -0.0262(8) 0.0186(7) 0.0069(7) Cl5 0.0377(5) 0.0583(6) 0.0823(8) -0.0046(5) 0.0063(5) 0.0033(5) Cl6 0.0420(5) 0.0614(6) 0.0443(5) -0.0049(4) -0.0043(4) 0.0152(4) Cl7 0.0412(6) 0.0656(7) 0.0803(8) -0.0137(6) 0.0147(5) -0.0072(5) Cl8 0.0852(10) 0.1245(13) 0.1276(14) 0.0682(11) 0.0619(10) 0.0490(9) Cd1 0.03738(17) 0.0662(2) 0.04006(18) 0.00414(13) 0.00429(12) -0.00062(13) Cd2 0.03691(17) 0.05226(19) 0.0698(2) 0.00115(15) 0.00980(15) 0.00624(13) C1 0.0290(17) 0.0273(16) 0.0255(17) -0.0032(13) 0.0005(13) 0.0037(13) C2 0.0306(17) 0.0285(17) 0.0262(17) -0.0007(13) 0.0061(13) -0.0015(13) C3 0.0309(18) 0.0364(19) 0.0321(19) -0.0004(14) 0.0094(14) 0.0021(14) C4 0.0339(19) 0.0325(19) 0.0244(17) 0.0023(13) 0.0051(14) -0.0052(14) C5 0.0299(18) 0.0303(18) 0.042(2) -0.0024(15) -0.0087(15) 0.0046(14) C6 0.034(2) 0.046(2) 0.042(2) 0.0072(16) -0.0023(16) -0.0115(16) C7 0.043(2) 0.0321(19) 0.037(2) 0.0005(15) -0.0111(16) 0.0004(15) C8 0.0281(18) 0.0359(19) 0.038(2) -0.0014(15) -0.0027(15) -0.0013(14) C9 0.0293(18) 0.0309(18) 0.044(2) -0.0019(15) -0.0039(15) 0.0005(14) C10 0.0306(18) 0.037(2) 0.045(2) 0.0067(16) 0.0004(16) -0.0079(15) C11 0.054(2) 0.0332(19) 0.038(2) -0.0022(15) -0.0116(18) 0.0099(16) C12 0.042(2) 0.0267(18) 0.053(2) 0.0015(16) 0.0033(18) -0.0041(15) C13 0.057(3) 0.031(2) 0.043(2) 0.0083(16) -0.0008(19) 0.0040(17) C14 0.047(2) 0.0293(18) 0.044(2) -0.0003(15) -0.0125(17) 0.0025(15) C15 0.044(2) 0.0323(19) 0.041(2) -0.0018(16) -0.0106(17) 0.0042(15) C16 0.0337(19) 0.0287(19) 0.059(3) 0.0067(17) 0.0019(18) 0.0014(15) C17 0.051(2) 0.050(2) 0.051(2) 0.0150(19) 0.007(2) 0.0104(18) C18 0.040(2) 0.0305(18) 0.047(2) -0.0045(15) -0.0047(17) 0.0044(15) C19 0.059(3) 0.048(3) 0.047(2) 0.0100(18) 0.013(2) 0.000(2) C20 0.048(2) 0.041(2) 0.036(2) 0.0048(16) -0.0009(17) 0.0015(17) C21 0.047(2) 0.041(2) 0.0288(19) 0.0035(15) 0.0073(16) -0.0017(16) C22 0.0345(19) 0.0318(18) 0.0290(18) -0.0025(14) 0.0035(14) -0.0025(14) C23 0.051(3) 0.056(3) 0.050(3) 0.0154(19) 0.012(2) -0.0093(19) C24 0.039(2) 0.0322(18) 0.037(2) -0.0010(15) 0.0024(15) -0.0006(15) C25 0.054(2) 0.041(2) 0.049(2) -0.0006(18) 0.028(2) -0.0103(18) C26 0.0325(19) 0.038(2) 0.043(2) -0.0037(16) 0.0170(16) -0.0010(15) C27 0.0302(18) 0.0326(18) 0.043(2) -0.0096(15) 0.0146(15) -0.0042(14) C28 0.0266(18) 0.0318(18) 0.043(2) -0.0015(15) 0.0074(15) 0.0010(14) C29 0.051(2) 0.043(2) 0.052(2) -0.0107(18) 0.0250(19) -0.0183(18) C30 0.0348(19) 0.0294(18) 0.042(2) -0.0062(15) 0.0041(16) 0.0057(14) C31 0.041(2) 0.038(2) 0.054(3) -0.0044(18) 0.0119(18) -0.0095(17) C32 0.0278(18) 0.0359(19) 0.052(2) -0.0095(17) 0.0105(16) -0.0023(14) C33 0.0254(18) 0.037(2) 0.048(2) -0.0109(16) 0.0015(16) -0.0016(14) C34 0.0304(18) 0.0282(18) 0.040(2) -0.0057(15) -0.0007(15) -0.0001(14) C35 0.0332(19) 0.0297(18) 0.046(2) -0.0072(15) 0.0040(16) -0.0025(14) C36 0.0297(18) 0.0303(17) 0.0354(19) -0.0073(14) -0.0032(14) 0.0045(14) C37 0.0351(19) 0.0292(17) 0.036(2) -0.0019(15) 0.0023(16) -0.0003(14) C38 0.0293(17) 0.0307(18) 0.0309(18) -0.0056(14) 0.0004(14) 0.0021(13) C39 0.0336(18) 0.0257(16) 0.0300(18) -0.0052(13) -0.0006(14) 0.0027(13) C40 0.0349(19) 0.035(2) 0.0218(17) -0.0036(13) -0.0037(14) 0.0019(14) C41 0.0285(17) 0.0293(17) 0.039(2) 0.0017(14) -0.0014(15) 0.0006(13) C42 0.0323(18) 0.0295(17) 0.0245(17) 0.0012(13) -0.0012(14) 0.0003(13) N1 0.0279(14) 0.0304(14) 0.0270(14) 0.0020(11) 0.0033(11) -0.0011(11) N2 0.0243(14) 0.0350(15) 0.0353(16) 0.0022(12) -0.0008(12) 0.0020(11) N3 0.0317(15) 0.0282(14) 0.0288(15) 0.0030(11) 0.0000(12) -0.0021(11) N4 0.0303(16) 0.0307(15) 0.0441(18) 0.0011(13) -0.0003(13) -0.0058(12) N5 0.0400(17) 0.0290(15) 0.0384(18) -0.0006(12) -0.0036(13) -0.0028(12) N6 0.0487(19) 0.0257(15) 0.0379(17) -0.0008(12) -0.0072(14) -0.0022(12) N7 0.0407(17) 0.0324(16) 0.0401(17) 0.0049(13) -0.0086(14) -0.0060(12) N8 0.0336(16) 0.0251(14) 0.0457(18) 0.0005(12) -0.0025(13) 0.0009(12) N9 0.0454(18) 0.0251(14) 0.0434(18) 0.0008(13) -0.0035(14) 0.0033(13) N10 0.050(2) 0.0319(17) 0.049(2) 0.0061(14) 0.0039(16) 0.0050(14) N11 0.0392(17) 0.0320(16) 0.0458(19) 0.0041(13) 0.0066(14) 0.0062(13) N12 0.0402(17) 0.0315(16) 0.0458(19) 0.0015(13) 0.0007(14) 0.0054(13) N13 0.048(2) 0.0394(18) 0.053(2) 0.0105(15) 0.0062(16) 0.0038(15) N14 0.048(2) 0.0398(18) 0.049(2) 0.0108(14) 0.0108(15) -0.0062(15) N15 0.0369(17) 0.0376(16) 0.0368(17) 0.0072(13) -0.0012(13) -0.0031(13) N16 0.0323(16) 0.0411(17) 0.0322(16) 0.0069(12) 0.0052(12) -0.0042(12) N17 0.058(2) 0.0364(17) 0.0438(19) 0.0055(14) 0.0091(16) -0.0077(15) N18 0.0488(19) 0.0376(17) 0.0465(19) -0.0063(14) 0.0161(16) -0.0094(14) N19 0.0315(16) 0.0349(15) 0.0363(17) 0.0034(12) 0.0043(13) -0.0044(12) N20 0.0302(15) 0.0332(15) 0.0393(17) -0.0046(12) 0.0095(13) -0.0027(12) N21 0.050(2) 0.0372(17) 0.0435(19) -0.0090(14) 0.0205(15) -0.0048(14) N22 0.0340(16) 0.0364(16) 0.0391(18) -0.0080(13) 0.0067(13) 0.0014(12) N23 0.0320(16) 0.0324(15) 0.0398(17) -0.0079(12) 0.0088(13) -0.0009(12) N24 0.0365(17) 0.0332(16) 0.0356(17) -0.0072(12) 0.0050(13) -0.0032(12) N25 0.0286(15) 0.0303(15) 0.0372(16) -0.0015(12) 0.0058(12) 0.0023(11) N26 0.0268(15) 0.0300(15) 0.0366(16) 0.0044(12) 0.0023(12) 0.0040(11) N27 0.0298(15) 0.0292(15) 0.0358(16) -0.0061(12) 0.0024(12) 0.0018(11) N28 0.0303(15) 0.0253(14) 0.0335(15) -0.0019(11) 0.0007(12) 0.0025(11) O1 0.0389(13) 0.0318(13) 0.0334(13) 0.0050(10) 0.0024(10) 0.0006(10) O2 0.078(2) 0.0333(14) 0.0450(16) 0.0037(12) -0.0058(14) -0.0143(13) O3 0.076(2) 0.0348(16) 0.086(2) 0.0058(15) 0.0225(18) -0.0034(15) O4 0.075(2) 0.0328(16) 0.093(3) 0.0059(15) 0.0203(18) -0.0021(14) O5 0.083(2) 0.0351(16) 0.072(2) 0.0071(14) 0.0179(17) -0.0050(15) O6 0.077(2) 0.0468(16) 0.0480(17) 0.0027(13) 0.0193(15) 0.0048(14) O7 0.0412(15) 0.0485(15) 0.0393(15) 0.0124(12) 0.0044(11) 0.0053(11) O8 0.0405(14) 0.0307(14) 0.0546(16) 0.0006(11) 0.0004(12) -0.0023(11) O9 0.0515(17) 0.0338(14) 0.0657(19) 0.0119(13) -0.0070(14) 0.0043(12) O10 0.0537(17) 0.0447(16) 0.0678(19) 0.0255(14) 0.0179(14) 0.0170(13) O11 0.0393(14) 0.0412(14) 0.0426(15) 0.0096(12) 0.0035(11) -0.0035(11) O12 0.0407(14) 0.0441(15) 0.0431(15) 0.0052(12) 0.0103(12) -0.0102(12) O13 0.0482(16) 0.0317(13) 0.0430(15) -0.0043(11) 0.0089(12) -0.0049(11) O14 0.0416(14) 0.0257(13) 0.0444(15) -0.0026(10) 0.0035(11) 0.0033(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1W Mg1 2.092(3) . ? O2W Mg1 2.043(3) . ? O3W Mg1 2.063(3) . ? Mg1 O1 2.025(2) . ? Mg1 O14 2.041(3) 2_545 ? Mg1 O13 2.090(3) 2_545 ? Cl1 Cd1 2.4810(10) . ? Cl2 Cd1 2.4473(10) . ? Cl3 Cd1 2.4326(11) . ? Cl4 Cd1 2.4756(14) . ? Cl5 Cd2 2.4620(11) . ? Cl6 Cd2 2.4511(11) . ? Cl7 Cd2 2.4555(12) . ? Cl8 Cd2 2.4848(15) . ? C1 O1 1.229(4) . ? C1 N2 1.354(4) . ? C1 N1 1.358(4) . ? C2 N3 1.437(4) . ? C2 N1 1.463(4) . ? C2 C3 1.538(4) . ? C2 H2 0.9900 . ? C3 N4 1.436(4) . ? C3 N2 1.440(4) . ? C3 H3 0.9900 . ? C4 O8 1.223(4) . ? C4 N3 1.349(4) . ? C4 N4 1.367(4) . ? C5 N5 1.449(4) . ? C5 N2 1.454(4) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 N7 1.435(5) . ? C6 N4 1.461(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 O2 1.206(4) . ? C7 N6 1.365(4) . ? C7 N5 1.377(5) . ? C8 N7 1.430(4) . ? C8 N5 1.443(4) . ? C8 C9 1.559(5) . ? C8 H8 0.9900 . ? C9 N6 1.439(5) . ? C9 N8 1.449(4) . ? C9 H9 0.9900 . ? C10 O9 1.217(4) . ? C10 N8 1.370(5) . ? C10 N7 1.376(5) . ? C11 N6 1.427(5) . ? C11 N9 1.446(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C12 N11 1.433(5) . ? C12 N8 1.453(4) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 O3 1.233(5) . ? C13 N9 1.353(5) . ? C13 N10 1.364(5) . ? C14 N9 1.442(4) . ? C14 N11 1.450(4) . ? C14 C15 1.557(6) . ? C14 H14 0.9900 . ? C15 N12 1.443(4) . ? C15 N10 1.458(5) . ? C15 H15 0.9900 . ? C16 O10 1.207(4) . ? C16 N12 1.371(5) . ? C16 N11 1.372(5) . ? C17 N10 1.451(5) . ? C17 N13 1.457(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C18 N15 1.421(5) . ? C18 N12 1.451(5) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C19 O4 1.218(5) . ? C19 N13 1.363(5) . ? C19 N14 1.373(5) . ? C20 N13 1.438(5) . ? C20 N15 1.445(5) . ? C20 C21 1.550(5) . ? C20 H20 0.9900 . ? C21 N14 1.449(5) . ? C21 N16 1.448(4) . ? C21 H21 0.9900 . ? C22 O11 1.215(4) . ? C22 N15 1.372(4) . ? C22 N16 1.375(4) . ? C23 N14 1.452(5) . ? C23 N17 1.456(5) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C24 N16 1.435(4) . ? C24 N19 1.446(4) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C25 O5 1.220(5) . ? C25 N17 1.353(5) . ? C25 N18 1.369(5) . ? C26 N19 1.427(4) . ? C26 N17 1.446(5) . ? C26 C27 1.526(5) . ? C26 H26 0.9900 . ? C27 N20 1.447(4) . ? C27 N18 1.448(5) . ? C27 H27 0.9900 . ? C28 O12 1.213(4) . ? C28 N19 1.366(5) . ? C28 N20 1.387(4) . ? C29 N21 1.433(5) . ? C29 N18 1.442(5) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C30 N23 1.442(4) . ? C30 N20 1.455(4) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 O6 1.228(5) . ? C31 N22 1.348(5) . ? C31 N21 1.375(5) . ? C32 N21 1.435(5) . ? C32 N23 1.450(4) . ? C32 C33 1.557(5) . ? C32 H32 0.9900 . ? C33 N24 1.444(5) . ? C33 N22 1.446(5) . ? C33 H33 0.9900 . ? C34 O13 1.231(4) . ? C34 N24 1.357(4) . ? C34 N23 1.361(5) . ? C35 N25 1.442(5) . ? C35 N22 1.445(4) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C36 N24 1.431(4) . ? C36 N27 1.436(4) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 O7 1.231(4) . ? C37 N26 1.351(5) . ? C37 N25 1.377(4) . ? C38 N27 1.442(4) . ? C38 N25 1.445(4) . ? C38 C39 1.532(5) . ? C38 H38 0.9900 . ? C39 N26 1.448(4) . ? C39 N28 1.457(4) . ? C39 H39 0.9900 . ? C40 O14 1.240(4) . ? C40 N27 1.346(4) . ? C40 N28 1.351(4) . ? C41 N1 1.448(4) . ? C41 N26 1.454(4) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C42 N3 1.449(4) . ? C42 N28 1.446(4) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? O13 Mg1 2.090(3) 2 ? O14 Mg1 2.041(3) 2 ? 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 Mg1 O2W 85.90(11) . . ? O1 Mg1 O14 167.09(12) . 2_545 ? O2W Mg1 O14 83.21(11) . 2_545 ? O1 Mg1 O3W 98.52(12) . . ? O2W Mg1 O3W 175.28(13) . . ? O14 Mg1 O3W 92.60(12) 2_545 . ? O1 Mg1 O1W 89.13(11) . . ? O2W Mg1 O1W 95.82(14) . . ? O14 Mg1 O1W 85.11(11) 2_545 . ? O3W Mg1 O1W 85.95(13) . . ? O1 Mg1 O13 90.17(11) . 2_545 ? O2W Mg1 O13 93.69(13) . 2_545 ? O14 Mg1 O13 97.41(11) 2_545 2_545 ? O3W Mg1 O13 84.67(12) . 2_545 ? O1W Mg1 O13 170.39(12) . 2_545 ? Cl3 Cd1 Cl2 111.25(4) . . ? Cl3 Cd1 Cl4 108.64(5) . . ? Cl2 Cd1 Cl4 105.16(5) . . ? Cl3 Cd1 Cl1 108.07(4) . . ? Cl2 Cd1 Cl1 118.11(4) . . ? Cl4 Cd1 Cl1 105.08(4) . . ? Cl6 Cd2 Cl7 111.20(4) . . ? Cl6 Cd2 Cl5 110.45(4) . . ? Cl7 Cd2 Cl5 114.14(4) . . ? Cl6 Cd2 Cl8 108.36(4) . . ? Cl7 Cd2 Cl8 106.52(6) . . ? Cl5 Cd2 Cl8 105.81(6) . . ? O1 C1 N2 125.6(3) . . ? O1 C1 N1 125.0(3) . . ? N2 C1 N1 109.4(3) . . ? N3 C2 N1 113.0(3) . . ? N3 C2 C3 103.4(2) . . ? N1 C2 C3 103.6(2) . . ? N3 C2 H2 112.0 . . ? N1 C2 H2 112.0 . . ? C3 C2 H2 112.0 . . ? N4 C3 N2 115.5(3) . . ? N4 C3 C2 103.2(3) . . ? N2 C3 C2 103.2(3) . . ? N4 C3 H3 111.5 . . ? N2 C3 H3 111.5 . . ? C2 C3 H3 111.5 . . ? O8 C4 N3 126.1(3) . . ? O8 C4 N4 125.8(3) . . ? N3 C4 N4 108.1(3) . . ? N5 C5 N2 113.5(3) . . ? N5 C5 H5A 108.9 . . ? N2 C5 H5A 108.9 . . ? N5 C5 H5B 108.9 . . ? N2 C5 H5B 108.9 . . ? H5A C5 H5B 107.7 . . ? N7 C6 N4 113.7(3) . . ? N7 C6 H6A 108.8 . . ? N4 C6 H6A 108.8 . . ? N7 C6 H6B 108.8 . . ? N4 C6 H6B 108.8 . . ? H6A C6 H6B 107.7 . . ? O2 C7 N6 125.7(3) . . ? O2 C7 N5 126.5(3) . . ? N6 C7 N5 107.8(3) . . ? N7 C8 N5 115.2(3) . . ? N7 C8 C9 103.4(3) . . ? N5 C8 C9 102.2(3) . . ? N7 C8 H8 111.8 . . ? N5 C8 H8 111.8 . . ? C9 C8 H8 111.8 . . ? N6 C9 N8 114.1(3) . . ? N6 C9 C8 103.9(3) . . ? N8 C9 C8 103.0(3) . . ? N6 C9 H9 111.7 . . ? N8 C9 H9 111.7 . . ? C8 C9 H9 111.7 . . ? O9 C10 N8 126.1(4) . . ? O9 C10 N7 125.8(3) . . ? N8 C10 N7 108.1(3) . . ? N6 C11 N9 113.4(3) . . ? N6 C11 H11A 108.9 . . ? N9 C11 H11A 108.9 . . ? N6 C11 H11B 108.9 . . ? N9 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? N11 C12 N8 113.6(3) . . ? N11 C12 H12A 108.8 . . ? N8 C12 H12A 108.8 . . ? N11 C12 H12B 108.8 . . ? N8 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? O3 C13 N9 125.3(4) . . ? O3 C13 N10 124.9(4) . . ? N9 C13 N10 109.8(3) . . ? N9 C14 N11 113.4(3) . . ? N9 C14 C15 103.2(3) . . ? N11 C14 C15 103.1(3) . . ? N9 C14 H14 112.1 . . ? N11 C14 H14 112.1 . . ? C15 C14 H14 112.1 . . ? N12 C15 N10 114.9(3) . . ? N12 C15 C14 102.8(3) . . ? N10 C15 C14 102.9(3) . . ? N12 C15 H15 111.8 . . ? N10 C15 H15 111.8 . . ? C14 C15 H15 111.8 . . ? O10 C16 N12 125.6(3) . . ? O10 C16 N11 126.2(4) . . ? N12 C16 N11 108.2(3) . . ? N10 C17 N13 113.2(3) . . ? N10 C17 H17A 108.9 . . ? N13 C17 H17A 108.9 . . ? N10 C17 H17B 108.9 . . ? N13 C17 H17B 108.9 . . ? H17A C17 H17B 107.7 . . ? N15 C18 N12 114.7(3) . . ? N15 C18 H18A 108.6 . . ? N12 C18 H18A 108.6 . . ? N15 C18 H18B 108.6 . . ? N12 C18 H18B 108.6 . . ? H18A C18 H18B 107.6 . . ? O4 C19 N13 127.2(4) . . ? O4 C19 N14 124.7(4) . . ? N13 C19 N14 108.1(3) . . ? N13 C20 N15 113.9(3) . . ? N13 C20 C21 102.4(3) . . ? N15 C20 C21 103.9(3) . . ? N13 C20 H20 112.0 . . ? N15 C20 H20 112.0 . . ? C21 C20 H20 112.0 . . ? N14 C21 N16 114.6(3) . . ? N14 C21 C20 104.2(3) . . ? N16 C21 C20 102.9(3) . . ? N14 C21 H21 111.6 . . ? N16 C21 H21 111.6 . . ? C20 C21 H21 111.6 . . ? O11 C22 N15 126.4(3) . . ? O11 C22 N16 125.6(3) . . ? N15 C22 N16 108.0(3) . . ? N14 C23 N17 112.9(3) . . ? N14 C23 H23A 109.0 . . ? N17 C23 H23A 109.0 . . ? N14 C23 H23B 109.0 . . ? N17 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? N16 C24 N19 114.6(3) . . ? N16 C24 H24A 108.6 . . ? N19 C24 H24A 108.6 . . ? N16 C24 H24B 108.6 . . ? N19 C24 H24B 108.6 . . ? H24A C24 H24B 107.6 . . ? O5 C25 N17 126.3(4) . . ? O5 C25 N18 125.6(4) . . ? N17 C25 N18 108.1(3) . . ? N19 C26 N17 115.2(3) . . ? N19 C26 C27 104.0(3) . . ? N17 C26 C27 103.5(3) . . ? N19 C26 H26 111.2 . . ? N17 C26 H26 111.2 . . ? C27 C26 H26 111.2 . . ? N20 C27 N18 113.6(3) . . ? N20 C27 C26 103.2(3) . . ? N18 C27 C26 102.9(3) . . ? N20 C27 H27 112.1 . . ? N18 C27 H27 112.1 . . ? C26 C27 H27 112.1 . . ? O12 C28 N19 126.3(3) . . ? O12 C28 N20 125.8(3) . . ? N19 C28 N20 107.9(3) . . ? N21 C29 N18 114.4(3) . . ? N21 C29 H29A 108.7 . . ? N18 C29 H29A 108.7 . . ? N21 C29 H29B 108.7 . . ? N18 C29 H29B 108.7 . . ? H29A C29 H29B 107.6 . . ? N23 C30 N20 113.0(3) . . ? N23 C30 H30A 109.0 . . ? N20 C30 H30A 109.0 . . ? N23 C30 H30B 109.0 . . ? N20 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? O6 C31 N22 126.0(4) . . ? O6 C31 N21 124.9(4) . . ? N22 C31 N21 109.1(3) . . ? N21 C32 N23 114.7(3) . . ? N21 C32 C33 103.0(3) . . ? N23 C32 C33 102.8(3) . . ? N21 C32 H32 111.9 . . ? N23 C32 H32 111.9 . . ? C33 C32 H32 111.9 . . ? N24 C33 N22 115.1(3) . . ? N24 C33 C32 102.6(3) . . ? N22 C33 C32 102.8(3) . . ? N24 C33 H33 111.9 . . ? N22 C33 H33 111.9 . . ? C32 C33 H33 111.9 . . ? O13 C34 N24 125.6(3) . . ? O13 C34 N23 125.4(3) . . ? N24 C34 N23 109.0(3) . . ? N25 C35 N22 114.0(3) . . ? N25 C35 H35A 108.7 . . ? N22 C35 H35A 108.7 . . ? N25 C35 H35B 108.7 . . ? N22 C35 H35B 108.7 . . ? H35A C35 H35B 107.6 . . ? N24 C36 N27 113.7(3) . . ? N24 C36 H36A 108.8 . . ? N27 C36 H36A 108.8 . . ? N24 C36 H36B 108.8 . . ? N27 C36 H36B 108.8 . . ? H36A C36 H36B 107.7 . . ? O7 C37 N26 126.8(3) . . ? O7 C37 N25 124.5(3) . . ? N26 C37 N25 108.7(3) . . ? N27 C38 N25 114.1(3) . . ? N27 C38 C39 103.0(3) . . ? N25 C38 C39 103.4(2) . . ? N27 C38 H38 111.9 . . ? N25 C38 H38 111.9 . . ? C39 C38 H38 111.9 . . ? N26 C39 N28 112.2(2) . . ? N26 C39 C38 103.6(3) . . ? N28 C39 C38 103.5(2) . . ? N26 C39 H39 112.3 . . ? N28 C39 H39 112.3 . . ? C38 C39 H39 112.3 . . ? O14 C40 N27 125.3(3) . . ? O14 C40 N28 124.5(3) . . ? N27 C40 N28 110.2(3) . . ? N1 C41 N26 113.0(3) . . ? N1 C41 H41A 109.0 . . ? N26 C41 H41A 109.0 . . ? N1 C41 H41B 109.0 . . ? N26 C41 H41B 109.0 . . ? H41A C41 H41B 107.8 . . ? N3 C42 N28 113.2(3) . . ? N3 C42 H42A 108.9 . . ? N28 C42 H42A 108.9 . . ? N3 C42 H42B 108.9 . . ? N28 C42 H42B 108.9 . . ? H42A C42 H42B 107.7 . . ? C1 N1 C41 121.8(3) . . ? C1 N1 C2 110.8(3) . . ? C41 N1 C2 121.8(3) . . ? C1 N2 C3 112.6(3) . . ? C1 N2 C5 122.9(3) . . ? C3 N2 C5 124.0(3) . . ? C4 N3 C2 112.8(3) . . ? C4 N3 C42 123.5(3) . . ? C2 N3 C42 120.8(3) . . ? C4 N4 C3 112.5(3) . . ? C4 N4 C6 123.2(3) . . ? C3 N4 C6 123.0(3) . . ? C7 N5 C5 121.5(3) . . ? C7 N5 C8 113.1(3) . . ? C5 N5 C8 123.4(3) . . ? C7 N6 C11 122.3(3) . . ? C7 N6 C9 112.6(3) . . ? C11 N6 C9 124.6(3) . . ? C10 N7 C8 112.8(3) . . ? C10 N7 C6 122.3(3) . . ? C8 N7 C6 124.8(3) . . ? C10 N8 C9 112.1(3) . . ? C10 N8 C12 121.1(3) . . ? C9 N8 C12 121.9(3) . . ? C13 N9 C14 112.0(3) . . ? C13 N9 C11 123.7(3) . . ? C14 N9 C11 122.6(3) . . ? C13 N10 C17 120.9(3) . . ? C13 N10 C15 110.7(3) . . ? C17 N10 C15 123.2(3) . . ? C16 N11 C12 122.4(3) . . ? C16 N11 C14 112.0(3) . . ? C12 N11 C14 122.0(3) . . ? C16 N12 C15 112.6(3) . . ? C16 N12 C18 122.4(3) . . ? C15 N12 C18 124.8(3) . . ? C19 N13 C20 113.6(3) . . ? C19 N13 C17 122.4(3) . . ? C20 N13 C17 122.9(3) . . ? C19 N14 C21 111.5(3) . . ? C19 N14 C23 121.9(3) . . ? C21 N14 C23 121.8(3) . . ? C22 N15 C18 121.3(3) . . ? C22 N15 C20 112.1(3) . . ? C18 N15 C20 122.2(3) . . ? C22 N16 C24 122.3(3) . . ? C22 N16 C21 112.7(3) . . ? C24 N16 C21 124.5(3) . . ? C25 N17 C26 112.1(3) . . ? C25 N17 C23 122.2(3) . . ? C26 N17 C23 123.4(3) . . ? C25 N18 C29 123.8(3) . . ? C25 N18 C27 112.1(3) . . ? C29 N18 C27 124.1(3) . . ? C28 N19 C26 112.2(3) . . ? C28 N19 C24 121.6(3) . . ? C26 N19 C24 125.4(3) . . ? C28 N20 C27 110.7(3) . . ? C28 N20 C30 118.3(3) . . ? C27 N20 C30 122.1(3) . . ? C31 N21 C32 111.7(3) . . ? C31 N21 C29 122.8(3) . . ? C32 N21 C29 124.8(3) . . ? C31 N22 C33 111.9(3) . . ? C31 N22 C35 122.6(3) . . ? C33 N22 C35 122.9(3) . . ? C34 N23 C30 122.2(3) . . ? C34 N23 C32 111.7(3) . . ? C30 N23 C32 123.7(3) . . ? C34 N24 C36 123.3(3) . . ? C34 N24 C33 112.4(3) . . ? C36 N24 C33 124.2(3) . . ? C37 N25 C35 122.1(3) . . ? C37 N25 C38 111.5(3) . . ? C35 N25 C38 123.1(3) . . ? C37 N26 C39 112.0(3) . . ? C37 N26 C41 124.2(3) . . ? C39 N26 C41 123.0(3) . . ? C40 N27 C36 123.6(3) . . ? C40 N27 C38 111.7(3) . . ? C36 N27 C38 124.7(3) . . ? C40 N28 C42 121.3(3) . . ? C40 N28 C39 110.4(3) . . ? C42 N28 C39 121.7(3) . . ? C1 O1 Mg1 152.4(2) . . ? C34 O13 Mg1 143.2(2) . 2 ? C40 O14 Mg1 138.4(2) . 2 ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.795 _refine_diff_density_min -0.883 _refine_diff_density_rms 0.105 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.010 0.500 0.000 1442 371 ' ' 2 -0.001 1.000 0.500 1442 371 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 951055' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H50 Ca2 N28 O18, 2(Cd Cl2), 22(H2 O)' _chemical_formula_sum 'C42 H94 Ca2 Cd2 Cl8 N28 O40' _chemical_formula_weight 2220.01 # 22 water molecules in the compounds were omitted # using the SQUEEZE option of the PLATON program. 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ca Ca 0.2262 0.3064 '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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 17.070(3) _cell_length_b 17.240(3) _cell_length_c 28.560(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8405(2) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.754 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4536 _exptl_absorpt_coefficient_mu 0.988 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7763 _exptl_absorpt_correction_T_max 0.8345 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex2 CCD Detector' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38726 _diffrn_reflns_av_R_equivalents 0.0886 _diffrn_reflns_av_sigmaI/netI 0.1271 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14725 _reflns_number_gt 7922 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _chemical_absolute_configuration unk _refine_ls_number_reflns 14725 _refine_ls_number_parameters 911 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1056 _refine_ls_R_factor_gt 0.0593 _refine_ls_wR_factor_ref 0.1583 _refine_ls_wR_factor_gt 0.1403 _refine_ls_goodness_of_fit_ref 0.891 _refine_ls_restrained_S_all 0.891 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1 Cl -0.09460(12) 0.03749(17) -0.02806(8) 0.0609(7) Uani 1 1 d . . . Cl2 Cl 0.15292(13) 0.02475(18) -0.03070(8) 0.0695(8) Uani 1 1 d . . . Cl3 Cl 0.02443(17) -0.07840(19) 0.06642(11) 0.0953(10) Uani 1 1 d . . . Cl4 Cl 0.04021(15) 0.15433(17) 0.06181(9) 0.0713(8) Uani 1 1 d . . . Cl5 Cl -0.10812(14) 0.33050(16) 0.11920(9) 0.0649(7) Uani 1 1 d . . . Cl6 Cl 0.04174(15) 0.18683(19) 0.19615(10) 0.0833(8) Uani 1 1 d . . . Cl7 Cl 0.11950(14) 0.37698(17) 0.11792(8) 0.0700(8) Uani 1 1 d . . . Cl8 Cl -0.00422(16) 0.4004(2) 0.23623(11) 0.0971(11) Uani 1 1 d . . . Cd1 Cd 0.02947(4) 0.03775(5) 0.01484(2) 0.0600(2) Uani 1 1 d . . . Cd2 Cd 0.01477(4) 0.31780(6) 0.16556(3) 0.0571(4) Uani 0.903(3) 1 d P A 1 Cd2' Cd -0.0070(7) 0.3950(11) 0.1538(4) 0.126(7) Uani 0.097(3) 1 d P A 2 O1W O 0.0069(3) 0.2762(4) -0.3041(2) 0.0665(19) Uani 1 1 d . . . O2W O 0.0629(4) 0.1632(5) -0.3767(3) 0.111(3) Uani 1 1 d . . . O3W O 0.2089(5) 0.2749(4) -0.4028(2) 0.082(2) Uani 1 1 d . . . O4W O 0.1817(6) 0.7331(5) -0.1669(4) 0.134(4) Uani 1 1 d . . . Ca1 Ca 0.14016(9) 0.25163(10) -0.33204(6) 0.0398(4) Uani 1 1 d . . . Ca2 Ca 0.2618(2) 0.67839(19) -0.10829(11) 0.1372(14) Uani 1 1 d . . . C1 C 0.1086(5) 0.4517(5) -0.3533(2) 0.037(2) Uani 1 1 d . . . C2 C 0.0796(4) 0.5830(5) -0.3550(3) 0.036(2) Uani 1 1 d . . . H2 H 0.0695 0.6103 -0.3849 0.043 Uiso 1 1 calc R . . C3 C 0.1694(4) 0.5713(5) -0.3457(3) 0.040(2) Uani 1 1 d . . . H3 H 0.2020 0.5986 -0.3691 0.048 Uiso 1 1 calc R . . C4 C 0.1101(5) 0.6382(5) -0.2841(3) 0.040(2) Uani 1 1 d . . . C5 C 0.2531(4) 0.4514(5) -0.3460(2) 0.0339(19) Uani 1 1 d . . . H5A H 0.2905 0.4820 -0.3643 0.041 Uiso 1 1 calc R . . H5B H 0.2486 0.4005 -0.3610 0.041 Uiso 1 1 calc R . . C6 C 0.2515(4) 0.6245(4) -0.2790(3) 0.036(2) Uani 1 1 d . . . H6A H 0.2463 0.6688 -0.2577 0.043 Uiso 1 1 calc R . . H6B H 0.2865 0.6400 -0.3046 0.043 Uiso 1 1 calc R . . C7 C 0.2725(5) 0.3752(6) -0.2736(3) 0.044(2) Uani 1 1 d . . . C8 C 0.3329(4) 0.4971(5) -0.2762(3) 0.043(2) Uani 1 1 d . . . H8 H 0.3748 0.5179 -0.2966 0.051 Uiso 1 1 calc R . . C9 C 0.3649(5) 0.4514(5) -0.2347(3) 0.041(2) Uani 1 1 d . . . H9 H 0.4205 0.4365 -0.2387 0.049 Uiso 1 1 calc R . . C10 C 0.3067(5) 0.5682(5) -0.2075(3) 0.040(2) Uani 1 1 d . . . C11 C 0.3241(5) 0.3199(5) -0.1992(2) 0.044(2) Uani 1 1 d . . . H11A H 0.3803 0.3091 -0.1970 0.053 Uiso 1 1 calc R . . H11B H 0.2983 0.2732 -0.2113 0.053 Uiso 1 1 calc R . . C12 C 0.3939(5) 0.4959(5) -0.1500(3) 0.044(2) Uani 1 1 d . . . H12A H 0.4440 0.4694 -0.1550 0.053 Uiso 1 1 calc R . . H12B H 0.4051 0.5477 -0.1375 0.053 Uiso 1 1 calc R . . C13 C 0.2391(5) 0.2880(5) -0.1325(3) 0.042(2) Uani 1 1 d . . . C14 C 0.3447(5) 0.3679(5) -0.1154(3) 0.041(2) Uani 1 1 d . . . H14 H 0.3971 0.3432 -0.1154 0.049 Uiso 1 1 calc R . . C15 C 0.2997(4) 0.3529(5) -0.0708(3) 0.045(2) Uani 1 1 d . . . H15 H 0.3337 0.3323 -0.0456 0.054 Uiso 1 1 calc R . . C16 C 0.2961(5) 0.4899(8) -0.0814(3) 0.059(3) Uani 1 1 d . . . C17 C 0.1970(5) 0.2438(5) -0.0531(3) 0.048(2) Uani 1 1 d . . . H17A H 0.1842 0.1955 -0.0695 0.058 Uiso 1 1 calc R . . H17B H 0.2303 0.2310 -0.0263 0.058 Uiso 1 1 calc R . . C18 C 0.2276(5) 0.4411(6) -0.0159(3) 0.060(3) Uani 1 1 d . . . H18A H 0.2288 0.4969 -0.0096 0.072 Uiso 1 1 calc R . . H18B H 0.2569 0.4150 0.0090 0.072 Uiso 1 1 calc R . . C19 C 0.0541(5) 0.2461(6) -0.0474(3) 0.048(2) Uani 1 1 d . . . C20 C 0.1246(5) 0.3341(5) 0.0010(3) 0.045(2) Uani 1 1 d . . . H20 H 0.1538 0.3174 0.0292 0.054 Uiso 1 1 calc R . . C21 C 0.0346(5) 0.3437(5) 0.0091(3) 0.050(2) Uani 1 1 d . . . H21 H 0.0213 0.3290 0.0417 0.060 Uiso 1 1 calc R . . C22 C 0.0824(5) 0.4652(7) -0.0112(3) 0.059(3) Uani 1 1 d . . . C23 C -0.0787(5) 0.2615(5) -0.0169(3) 0.047(2) Uani 1 1 d . . . H23A H -0.0893 0.2598 0.0168 0.056 Uiso 1 1 calc R . . H23B H -0.0809 0.2081 -0.0285 0.056 Uiso 1 1 calc R . . C24 C -0.0567(5) 0.4583(5) 0.0118(3) 0.049(2) Uani 1 1 d . . . H24A H -0.0497 0.5144 0.0150 0.059 Uiso 1 1 calc R . . H24B H -0.0752 0.4384 0.0420 0.059 Uiso 1 1 calc R . . C25 C -0.1711(5) 0.2883(6) -0.0822(3) 0.045(2) Uani 1 1 d . . . C26 C -0.1696(5) 0.3790(5) -0.0227(3) 0.044(2) Uani 1 1 d . . . H26 H -0.1909 0.3731 0.0094 0.053 Uiso 1 1 calc R . . C27 C -0.2365(5) 0.3972(4) -0.0565(3) 0.038(2) Uani 1 1 d . . . H27 H -0.2887 0.3923 -0.0417 0.046 Uiso 1 1 calc R . . C28 C -0.1488(5) 0.5071(6) -0.0493(3) 0.051(3) Uani 1 1 d . . . C29 C -0.2781(4) 0.3305(5) -0.1311(3) 0.042(2) Uani 1 1 d . . . H29A H -0.3312 0.3280 -0.1181 0.050 Uiso 1 1 calc R . . H29B H -0.2668 0.2801 -0.1454 0.050 Uiso 1 1 calc R . . C30 C -0.2754(5) 0.5292(5) -0.0903(3) 0.050(2) Uani 1 1 d . . . H30A H -0.3270 0.5179 -0.0770 0.060 Uiso 1 1 calc R . . H30B H -0.2617 0.5826 -0.0818 0.060 Uiso 1 1 calc R . . C31 C -0.2519(5) 0.3728(6) -0.2116(4) 0.055(3) Uani 1 1 d . . . C32 C -0.3190(4) 0.4609(5) -0.1649(3) 0.0403(19) Uani 1 1 d . . . H32 H -0.3725 0.4525 -0.1525 0.048 Uiso 1 1 calc R . . C33 C -0.3216(5) 0.4911(5) -0.2164(3) 0.040(2) Uani 1 1 d . . . H33 H -0.3754 0.4912 -0.2293 0.048 Uiso 1 1 calc R . . C34 C -0.2640(4) 0.5866(5) -0.1703(3) 0.039(2) Uani 1 1 d . . . C35 C -0.2652(5) 0.4280(5) -0.2931(3) 0.046(2) Uani 1 1 d . . . H35A H -0.2578 0.3736 -0.3021 0.056 Uiso 1 1 calc R . . H35B H -0.3143 0.4462 -0.3071 0.056 Uiso 1 1 calc R . . C36 C -0.2808(4) 0.6204(5) -0.2518(3) 0.043(2) Uani 1 1 d . . . H36A H -0.2771 0.6735 -0.2397 0.051 Uiso 1 1 calc R . . H36B H -0.3270 0.6174 -0.2721 0.051 Uiso 1 1 calc R . . C37 C -0.1346(5) 0.4407(6) -0.3273(3) 0.047(2) Uani 1 1 d . . . C38 C -0.2070(4) 0.5560(5) -0.3213(3) 0.038(2) Uani 1 1 d . . . H38 H -0.2502 0.5681 -0.3433 0.046 Uiso 1 1 calc R . . C39 C -0.1261(5) 0.5748(5) -0.3420(3) 0.041(2) Uani 1 1 d . . . H39 H -0.1303 0.6029 -0.3721 0.049 Uiso 1 1 calc R . . C40 C -0.1396(4) 0.6388(5) -0.2717(3) 0.036(2) Uani 1 1 d . . . C41 C -0.0246(5) 0.4837(5) -0.3770(3) 0.041(2) Uani 1 1 d . . . H41A H -0.0303 0.5125 -0.4064 0.049 Uiso 1 1 calc R . . H41B H -0.0242 0.4283 -0.3847 0.049 Uiso 1 1 calc R . . C42 C -0.0226(4) 0.6697(4) -0.3154(3) 0.0383(19) Uani 1 1 d . . . H42A H -0.0208 0.7106 -0.2916 0.046 Uiso 1 1 calc R . . H42B H -0.0288 0.6948 -0.3460 0.046 Uiso 1 1 calc R . . N1 N 0.0503(4) 0.5041(4) -0.3556(2) 0.0332(16) Uani 1 1 d . . . N2 N 0.1787(4) 0.4886(4) -0.3483(2) 0.0335(16) Uani 1 1 d . . . N3 N 0.0520(3) 0.6268(4) -0.3148(2) 0.0324(15) Uani 1 1 d . . . N4 N 0.1773(4) 0.6068(4) -0.2978(2) 0.0369(17) Uani 1 1 d . . . N5 N 0.2845(3) 0.4408(4) -0.2997(2) 0.0404(17) Uani 1 1 d . . . N6 N 0.3116(4) 0.3833(4) -0.2317(2) 0.0427(18) Uani 1 1 d . . . N7 N 0.2882(4) 0.5582(4) -0.2529(2) 0.0422(18) Uani 1 1 d . . . N8 N 0.3529(4) 0.5038(4) -0.1955(2) 0.0455(19) Uani 1 1 d . . . N9 N 0.2934(4) 0.3371(4) -0.1523(2) 0.0433(18) Uani 1 1 d . . . N10 N 0.2409(4) 0.2964(4) -0.0857(2) 0.0460(19) Uani 1 1 d . . . N11 N 0.3490(4) 0.4534(5) -0.1163(3) 0.059(2) Uani 1 1 d . . . N12 N 0.2636(4) 0.4272(5) -0.0577(2) 0.051(2) Uani 1 1 d . . . N13 N 0.1270(4) 0.2791(4) -0.0370(2) 0.0391(17) Uani 1 1 d . . . N14 N -0.0021(4) 0.2897(4) -0.0235(2) 0.0407(17) Uani 1 1 d . . . N15 N 0.1441(4) 0.4138(4) -0.0148(3) 0.0499(19) Uani 1 1 d . . . N16 N 0.0168(4) 0.4242(4) 0.0016(3) 0.0511(19) Uani 1 1 d . . . N17 N -0.1394(4) 0.3049(4) -0.0389(2) 0.0476(19) Uani 1 1 d . . . N18 N -0.2250(4) 0.3424(4) -0.0939(2) 0.0447(19) Uani 1 1 d . . . N19 N -0.1168(4) 0.4433(4) -0.0238(2) 0.0472(18) Uani 1 1 d . . . N20 N -0.2182(4) 0.4768(4) -0.0698(2) 0.0407(17) Uani 1 1 d . . . N21 N -0.2768(4) 0.3900(4) -0.1680(2) 0.0448(18) Uani 1 1 d . . . N22 N -0.2703(4) 0.4340(4) -0.2405(3) 0.0439(18) Uani 1 1 d . . . N23 N -0.2797(4) 0.5233(4) -0.1405(2) 0.0437(18) Uani 1 1 d . . . N24 N -0.2900(4) 0.5673(4) -0.2131(3) 0.0464(19) Uani 1 1 d . . . N25 N -0.2025(4) 0.4727(4) -0.3101(2) 0.0438(18) Uani 1 1 d . . . N26 N -0.0913(4) 0.4995(4) -0.3478(2) 0.0376(17) Uani 1 1 d . . . N27 N -0.2105(4) 0.6024(4) -0.2791(2) 0.0411(18) Uani 1 1 d . . . N28 N -0.0896(3) 0.6211(4) -0.3067(2) 0.0378(17) Uani 1 1 d . . . O1 O 0.1015(3) 0.3805(4) -0.35720(19) 0.0439(14) Uani 1 1 d . . . O2 O 0.2327(3) 0.3198(3) -0.28370(18) 0.0459(15) Uani 1 1 d . . . O3 O 0.1949(4) 0.2437(4) -0.1539(2) 0.0604(18) Uani 1 1 d . . . O4 O 0.0433(3) 0.1906(3) -0.07390(19) 0.0482(15) Uani 1 1 d . . . O5 O -0.1496(4) 0.2299(4) -0.1069(2) 0.0608(18) Uani 1 1 d . . . O6 O -0.2186(3) 0.3124(4) -0.2247(2) 0.0574(17) Uani 1 1 d . . . O7 O -0.1176(3) 0.3724(4) -0.3280(2) 0.0540(16) Uani 1 1 d . . . O8 O 0.1002(3) 0.6741(3) -0.24555(19) 0.0485(15) Uani 1 1 d . . . O9 O 0.2888(4) 0.6180(4) -0.1805(2) 0.0605(18) Uani 1 1 d . . . O10 O 0.2881(4) 0.5562(4) -0.0782(2) 0.0577(19) Uani 1 1 d . . . O11 O 0.0868(4) 0.5367(4) -0.0188(3) 0.077(2) Uani 1 1 d . . . O12 O -0.1227(4) 0.5715(4) -0.0517(2) 0.0579(17) Uani 1 1 d . . . O13 O -0.2334(3) 0.6463(3) -0.15688(19) 0.0472(15) Uani 1 1 d . . . O14 O -0.1260(3) 0.6858(4) -0.23948(19) 0.0462(14) 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 Cl1 0.0397(11) 0.089(2) 0.0536(14) 0.0056(14) 0.0007(10) 0.0042(13) Cl2 0.0447(13) 0.113(2) 0.0508(14) -0.0058(15) -0.0015(10) 0.0043(14) Cl3 0.0681(17) 0.103(3) 0.115(2) 0.0294(19) 0.0172(18) 0.0118(18) Cl4 0.0664(16) 0.082(2) 0.0657(15) -0.0150(14) -0.0056(13) 0.0118(14) Cl5 0.0587(14) 0.0601(18) 0.0759(17) 0.0073(14) -0.0035(13) -0.0085(13) Cl6 0.0663(16) 0.093(2) 0.0908(19) 0.0053(18) 0.0069(15) 0.0114(17) Cl7 0.0631(15) 0.096(2) 0.0510(14) -0.0166(14) 0.0017(12) -0.0336(15) Cl8 0.0645(17) 0.124(3) 0.103(2) -0.044(2) 0.0235(16) -0.0237(18) Cd1 0.0458(4) 0.0794(6) 0.0547(4) -0.0012(4) -0.0037(3) 0.0055(4) Cd2 0.0432(4) 0.0679(8) 0.0602(5) -0.0046(5) 0.0036(4) -0.0117(4) Cd2' 0.105(9) 0.18(2) 0.087(7) 0.002(8) -0.020(6) -0.046(10) O1W 0.060(4) 0.055(4) 0.085(5) 0.033(4) 0.025(3) 0.015(3) O2W 0.067(5) 0.145(8) 0.121(6) -0.088(6) -0.008(5) 0.005(5) O3W 0.125(6) 0.056(5) 0.065(4) 0.014(4) 0.033(4) 0.041(4) O4W 0.157(9) 0.094(7) 0.151(9) 0.007(7) -0.007(7) 0.036(6) Ca1 0.0438(9) 0.0336(10) 0.0419(10) 0.0012(9) 0.0012(8) 0.0013(8) Ca2 0.219(4) 0.091(2) 0.102(2) -0.0123(19) -0.054(2) 0.051(3) C1 0.043(5) 0.038(6) 0.030(4) -0.001(4) -0.003(4) 0.012(5) C2 0.034(4) 0.044(6) 0.029(4) 0.000(4) -0.002(3) -0.001(4) C3 0.040(4) 0.042(6) 0.038(5) -0.004(4) 0.000(4) -0.003(4) C4 0.048(5) 0.035(6) 0.037(5) 0.003(4) 0.004(4) 0.000(4) C5 0.025(4) 0.037(5) 0.039(5) 0.000(4) -0.008(3) 0.003(4) C6 0.035(4) 0.023(5) 0.049(5) -0.009(4) -0.002(4) -0.003(4) C7 0.027(4) 0.047(7) 0.059(6) -0.002(5) -0.001(4) 0.006(4) C8 0.028(4) 0.051(6) 0.049(5) -0.008(4) 0.001(4) -0.007(4) C9 0.044(5) 0.028(5) 0.051(5) 0.003(4) -0.012(4) -0.017(4) C10 0.043(5) 0.039(6) 0.039(5) 0.002(5) -0.009(4) -0.013(4) C11 0.057(5) 0.048(6) 0.027(4) 0.012(4) -0.003(4) 0.004(5) C12 0.047(5) 0.041(6) 0.044(5) 0.005(4) -0.012(4) -0.018(4) C13 0.050(5) 0.037(6) 0.039(5) 0.002(4) -0.013(4) -0.001(4) C14 0.044(5) 0.038(6) 0.040(5) 0.005(4) -0.020(4) 0.001(4) C15 0.026(4) 0.035(6) 0.073(6) 0.009(5) -0.007(4) 0.009(4) C16 0.038(5) 0.098(11) 0.042(6) -0.016(7) -0.022(4) 0.013(6) C17 0.044(5) 0.049(6) 0.051(6) 0.004(5) -0.010(4) 0.001(5) C18 0.051(5) 0.067(8) 0.062(6) -0.034(6) -0.009(5) -0.012(5) C19 0.043(5) 0.068(7) 0.033(5) 0.029(5) -0.003(4) 0.000(5) C20 0.045(5) 0.032(6) 0.057(6) -0.001(4) -0.002(4) 0.002(4) C21 0.061(6) 0.057(7) 0.030(4) 0.014(4) 0.006(4) -0.005(5) C22 0.048(5) 0.087(9) 0.042(5) -0.013(6) -0.009(4) 0.000(6) C23 0.062(6) 0.039(6) 0.041(5) 0.013(5) -0.009(4) 0.007(5) C24 0.053(5) 0.037(6) 0.058(5) -0.006(5) 0.005(5) -0.004(5) C25 0.037(5) 0.041(6) 0.056(6) 0.002(5) 0.001(4) -0.010(4) C26 0.048(5) 0.023(5) 0.061(6) -0.010(4) 0.022(4) -0.006(4) C27 0.049(5) 0.021(5) 0.044(5) 0.002(4) 0.004(4) -0.011(4) C28 0.054(6) 0.060(8) 0.040(5) -0.008(5) 0.016(4) 0.014(5) C29 0.034(4) 0.030(5) 0.062(6) 0.004(5) 0.001(4) 0.006(4) C30 0.073(6) 0.037(6) 0.040(5) -0.007(4) 0.006(4) -0.003(5) C31 0.038(5) 0.063(8) 0.064(7) 0.009(6) 0.000(5) 0.010(5) C32 0.041(4) 0.021(5) 0.059(5) -0.002(5) 0.005(4) 0.004(4) C33 0.033(4) 0.029(6) 0.058(6) -0.017(4) 0.007(4) -0.002(4) C34 0.034(4) 0.043(6) 0.041(5) 0.013(5) 0.001(4) 0.004(4) C35 0.039(5) 0.041(6) 0.059(6) -0.004(5) 0.010(4) -0.011(4) C36 0.032(4) 0.043(6) 0.054(6) 0.000(5) -0.001(4) 0.004(4) C37 0.053(5) 0.046(7) 0.043(5) -0.003(5) -0.012(4) 0.001(5) C38 0.040(4) 0.034(6) 0.040(5) 0.005(4) -0.004(4) 0.002(4) C39 0.051(5) 0.037(6) 0.033(5) -0.002(4) -0.004(4) 0.003(4) C40 0.039(5) 0.033(5) 0.034(5) 0.001(4) -0.003(4) -0.004(4) C41 0.056(5) 0.027(5) 0.039(4) -0.004(4) 0.001(4) 0.006(4) C42 0.042(4) 0.024(5) 0.048(5) 0.004(4) -0.006(4) 0.001(4) N1 0.039(4) 0.024(4) 0.037(4) 0.000(3) -0.005(3) -0.003(3) N2 0.041(4) 0.024(4) 0.036(4) -0.008(3) -0.001(3) -0.004(3) N3 0.034(3) 0.031(4) 0.032(3) -0.006(3) -0.004(3) 0.004(3) N4 0.039(4) 0.042(5) 0.029(4) -0.010(3) -0.007(3) -0.005(3) N5 0.032(4) 0.032(5) 0.057(5) 0.007(4) 0.006(3) -0.003(3) N6 0.044(4) 0.027(4) 0.058(5) 0.005(4) -0.013(4) -0.013(3) N7 0.040(4) 0.032(5) 0.055(5) 0.004(4) -0.002(3) 0.003(3) N8 0.043(4) 0.035(5) 0.058(5) 0.011(4) -0.019(4) -0.001(3) N9 0.040(4) 0.033(5) 0.056(5) 0.000(4) -0.015(3) -0.002(3) N10 0.047(4) 0.036(5) 0.055(5) 0.011(4) -0.007(4) -0.009(4) N11 0.049(4) 0.062(6) 0.065(5) 0.003(5) -0.020(4) -0.016(4) N12 0.036(4) 0.078(6) 0.038(4) 0.017(4) -0.003(3) -0.011(4) N13 0.041(4) 0.036(4) 0.041(4) -0.011(3) -0.004(3) -0.001(3) N14 0.043(4) 0.038(4) 0.041(4) 0.001(3) -0.002(3) -0.016(3) N15 0.046(4) 0.042(5) 0.061(5) -0.006(4) -0.008(4) -0.012(4) N16 0.043(4) 0.035(5) 0.076(5) -0.002(4) -0.008(4) 0.001(4) N17 0.049(4) 0.041(5) 0.053(4) -0.007(4) -0.003(4) -0.008(4) N18 0.051(4) 0.033(5) 0.050(5) 0.005(4) -0.007(4) 0.002(4) N19 0.063(5) 0.024(4) 0.055(5) -0.003(4) -0.001(4) -0.009(4) N20 0.047(4) 0.029(5) 0.046(4) 0.003(3) 0.008(3) 0.005(4) N21 0.059(4) 0.029(4) 0.047(4) -0.001(4) 0.009(4) 0.011(3) N22 0.033(4) 0.040(5) 0.058(5) -0.006(4) 0.009(3) 0.001(3) N23 0.055(4) 0.028(4) 0.048(4) 0.006(4) -0.005(3) 0.000(4) N24 0.037(4) 0.050(5) 0.051(5) 0.002(4) -0.001(3) -0.005(4) N25 0.042(4) 0.038(5) 0.051(4) -0.006(4) 0.008(3) 0.001(4) N26 0.031(3) 0.037(5) 0.045(4) 0.003(3) -0.004(3) 0.000(3) N27 0.034(4) 0.039(5) 0.050(4) -0.007(4) -0.004(3) -0.007(3) N28 0.029(3) 0.047(5) 0.037(4) -0.003(4) -0.002(3) -0.002(3) O1 0.039(3) 0.041(4) 0.053(4) -0.001(3) 0.002(3) 0.003(3) O2 0.056(3) 0.040(4) 0.042(3) 0.003(3) -0.008(3) -0.015(3) O3 0.065(4) 0.056(4) 0.060(4) 0.014(3) -0.017(3) -0.028(4) O4 0.061(4) 0.035(4) 0.049(3) -0.011(3) -0.001(3) -0.009(3) O5 0.065(4) 0.044(4) 0.073(5) -0.014(4) -0.010(4) -0.005(3) O6 0.058(4) 0.036(4) 0.078(5) -0.022(3) 0.000(3) 0.018(3) O7 0.059(4) 0.029(4) 0.075(4) 0.002(3) 0.008(3) -0.005(3) O8 0.060(4) 0.034(4) 0.051(4) -0.010(3) -0.002(3) -0.004(3) O9 0.071(4) 0.053(5) 0.058(4) -0.011(4) -0.007(3) 0.016(4) O10 0.073(5) 0.033(4) 0.067(4) -0.003(4) -0.014(3) 0.006(4) O11 0.078(5) 0.040(5) 0.114(6) 0.002(5) 0.014(4) -0.008(4) O12 0.076(4) 0.029(4) 0.068(4) 0.010(3) 0.002(4) -0.018(3) O13 0.059(4) 0.029(4) 0.054(4) -0.003(3) -0.001(3) -0.012(3) O14 0.040(3) 0.050(4) 0.048(3) -0.006(3) 0.006(3) 0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Cl1 Cd1 2.447(2) . ? Cl2 Cd1 2.486(2) . ? Cl3 Cd1 2.487(3) . ? Cl4 Cd1 2.423(3) . ? Cl5 Cd2' 2.279(11) . ? Cl5 Cd2 2.490(3) . ? Cl6 Cd2 2.464(3) . ? Cl7 Cd2' 2.410(13) . ? Cl7 Cd2 2.467(3) . ? Cl8 Cd2' 2.356(11) . ? Cl8 Cd2 2.491(3) . ? O1W Ca1 2.447(6) . ? O2W Ca1 2.385(7) . ? O3W Ca1 2.370(7) . ? O4W Ca2 2.358(10) . ? Ca1 O14 2.350(6) 3_544 ? Ca1 O2 2.405(6) . ? Ca1 O1 2.427(6) . ? Ca1 O13 2.435(6) 3_544 ? Ca2 O10 2.320(8) . ? Ca2 O9 2.356(7) . ? C1 O1 1.237(9) . ? C1 N1 1.346(9) . ? C1 N2 1.364(10) . ? C2 N1 1.449(10) . ? C2 N3 1.453(9) . ? C2 C3 1.569(10) . ? C2 H2 0.9900 . ? C3 N2 1.437(10) . ? C3 N4 1.503(10) . ? C3 H3 0.9900 . ? C4 O8 1.274(9) . ? C4 N4 1.327(10) . ? C4 N3 1.338(10) . ? C5 N2 1.423(9) . ? C5 N5 1.439(9) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 N4 1.410(9) . ? C6 N7 1.503(10) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 O2 1.206(10) . ? C7 N5 1.370(11) . ? C7 N6 1.376(10) . ? C8 N5 1.440(10) . ? C8 N7 1.460(10) . ? C8 C9 1.525(11) . ? C8 H8 0.9900 . ? C9 N8 1.454(10) . ? C9 N6 1.488(9) . ? C9 H9 0.9900 . ? C10 O9 1.195(10) . ? C10 N7 1.345(10) . ? C10 N8 1.403(10) . ? C11 N6 1.451(10) . ? C11 N9 1.469(10) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C12 N11 1.431(10) . ? C12 N8 1.483(9) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 O3 1.236(9) . ? C13 N10 1.345(10) . ? C13 N9 1.377(10) . ? C14 N9 1.468(9) . ? C14 N11 1.476(11) . ? C14 C15 1.512(11) . ? C14 H14 0.9900 . ? C15 N10 1.462(10) . ? C15 N12 1.469(11) . ? C15 H15 0.9900 . ? C16 O10 1.155(12) . ? C16 N12 1.391(13) . ? C16 N11 1.485(12) . ? C17 N13 1.417(10) . ? C17 N10 1.499(10) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C18 N12 1.363(10) . ? C18 N15 1.501(10) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C19 O4 1.235(10) . ? C19 N14 1.396(11) . ? C19 N13 1.399(10) . ? C20 N13 1.443(10) . ? C20 N15 1.483(11) . ? C20 C21 1.562(11) . ? C20 H20 0.9900 . ? C21 N16 1.437(11) . ? C21 N14 1.459(10) . ? C21 H21 0.9900 . ? C22 O11 1.254(12) . ? C22 N16 1.373(12) . ? C22 N15 1.382(12) . ? C23 N14 1.408(10) . ? C23 N17 1.424(10) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C24 N16 1.416(10) . ? C24 N19 1.469(10) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C25 O5 1.284(10) . ? C25 N18 1.351(11) . ? C25 N17 1.380(10) . ? C26 N19 1.428(10) . ? C26 N17 1.454(10) . ? C26 C27 1.528(12) . ? C26 H26 0.9900 . ? C27 N18 1.440(10) . ? C27 N20 1.458(10) . ? C27 H27 0.9900 . ? C28 O12 1.199(11) . ? C28 N20 1.420(11) . ? C28 N19 1.428(11) . ? C29 N18 1.411(10) . ? C29 N21 1.470(10) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C30 N23 1.440(10) . ? C30 N20 1.452(10) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 O6 1.244(10) . ? C31 N21 1.350(11) . ? C31 N22 1.375(11) . ? C32 N21 1.422(10) . ? C32 N23 1.448(10) . ? C32 C33 1.560(11) . ? C32 H32 0.9900 . ? C33 N24 1.423(10) . ? C33 N22 1.487(9) . ? C33 H33 0.9900 . ? C34 O13 1.216(9) . ? C34 N24 1.344(10) . ? C34 N23 1.410(10) . ? C35 N25 1.406(10) . ? C35 N22 1.507(10) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C36 N24 1.443(10) . ? C36 N27 1.466(10) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 O7 1.213(10) . ? C37 N25 1.375(10) . ? C37 N26 1.385(10) . ? C38 N27 1.448(10) . ? C38 N25 1.474(10) . ? C38 C39 1.536(11) . ? C38 H38 0.9900 . ? C39 N28 1.428(10) . ? C39 N26 1.437(10) . ? C39 H39 0.9900 . ? C40 O14 1.248(9) . ? C40 N28 1.350(10) . ? C40 N27 1.380(9) . ? C41 N26 1.436(10) . ? C41 N1 1.460(9) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C42 N28 1.439(9) . ? C42 N3 1.473(9) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? O13 Ca1 2.435(6) 3_554 ? O14 Ca1 2.350(6) 3_554 ? 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 Cd2' Cl5 Cd2 34.3(5) . . ? Cd2' Cl7 Cd2 33.9(4) . . ? Cd2' Cl8 Cd2 34.0(5) . . ? Cl4 Cd1 Cl1 110.13(9) . . ? Cl4 Cd1 Cl2 107.47(10) . . ? Cl1 Cd1 Cl2 118.13(8) . . ? Cl4 Cd1 Cl3 110.03(10) . . ? Cl1 Cd1 Cl3 105.38(10) . . ? Cl2 Cd1 Cl3 105.46(10) . . ? Cl6 Cd2 Cl7 116.04(10) . . ? Cl6 Cd2 Cl5 115.24(10) . . ? Cl7 Cd2 Cl5 106.31(9) . . ? Cl6 Cd2 Cl8 105.11(12) . . ? Cl7 Cd2 Cl8 107.74(10) . . ? Cl5 Cd2 Cl8 105.72(10) . . ? Cl5 Cd2' Cl8 117.9(5) . . ? Cl5 Cd2' Cl7 115.5(6) . . ? Cl8 Cd2' Cl7 114.3(5) . . ? O14 Ca1 O3W 150.9(2) 3_544 . ? O14 Ca1 O2W 95.7(3) 3_544 . ? O3W Ca1 O2W 85.8(3) . . ? O14 Ca1 O2 78.75(19) 3_544 . ? O3W Ca1 O2 94.7(2) . . ? O2W Ca1 O2 169.3(3) . . ? O14 Ca1 O1 132.2(2) 3_544 . ? O3W Ca1 O1 74.2(2) . . ? O2W Ca1 O1 106.1(3) . . ? O2 Ca1 O1 84.3(2) . . ? O14 Ca1 O13 79.6(2) 3_544 3_544 ? O3W Ca1 O13 72.0(2) . 3_544 ? O2W Ca1 O13 79.3(2) . 3_544 ? O2 Ca1 O13 90.6(2) . 3_544 ? O1 Ca1 O13 145.3(2) . 3_544 ? O14 Ca1 O1W 72.81(19) 3_544 . ? O3W Ca1 O1W 135.1(2) . . ? O2W Ca1 O1W 76.8(2) . . ? O2 Ca1 O1W 109.8(2) . . ? O1 Ca1 O1W 71.66(18) . . ? O13 Ca1 O1W 141.1(2) 3_544 . ? O10 Ca2 O9 83.4(2) . . ? O10 Ca2 O4W 137.6(3) . . ? O9 Ca2 O4W 70.7(3) . . ? O1 C1 N1 126.0(8) . . ? O1 C1 N2 123.9(7) . . ? N1 C1 N2 110.0(8) . . ? N1 C2 N3 112.7(6) . . ? N1 C2 C3 102.6(6) . . ? N3 C2 C3 104.4(6) . . ? N1 C2 H2 112.2 . . ? N3 C2 H2 112.2 . . ? C3 C2 H2 112.2 . . ? N2 C3 N4 116.2(7) . . ? N2 C3 C2 103.1(6) . . ? N4 C3 C2 101.0(6) . . ? N2 C3 H3 111.9 . . ? N4 C3 H3 111.9 . . ? C2 C3 H3 111.9 . . ? O8 C4 N4 124.6(8) . . ? O8 C4 N3 122.7(8) . . ? N4 C4 N3 112.8(7) . . ? N2 C5 N5 115.6(6) . . ? N2 C5 H5A 108.4 . . ? N5 C5 H5A 108.4 . . ? N2 C5 H5B 108.4 . . ? N5 C5 H5B 108.4 . . ? H5A C5 H5B 107.4 . . ? N4 C6 N7 113.5(6) . . ? N4 C6 H6A 108.9 . . ? N7 C6 H6A 108.9 . . ? N4 C6 H6B 108.9 . . ? N7 C6 H6B 108.9 . . ? H6A C6 H6B 107.7 . . ? O2 C7 N5 127.3(8) . . ? O2 C7 N6 124.2(9) . . ? N5 C7 N6 108.4(8) . . ? N5 C8 N7 113.6(6) . . ? N5 C8 C9 102.7(7) . . ? N7 C8 C9 101.8(6) . . ? N5 C8 H8 112.6 . . ? N7 C8 H8 112.6 . . ? C9 C8 H8 112.6 . . ? N8 C9 N6 111.1(7) . . ? N8 C9 C8 103.2(6) . . ? N6 C9 C8 103.4(6) . . ? N8 C9 H9 112.8 . . ? N6 C9 H9 112.8 . . ? C8 C9 H9 112.8 . . ? O9 C10 N7 130.9(9) . . ? O9 C10 N8 123.7(8) . . ? N7 C10 N8 105.5(8) . . ? N6 C11 N9 112.3(7) . . ? N6 C11 H11A 109.2 . . ? N9 C11 H11A 109.2 . . ? N6 C11 H11B 109.2 . . ? N9 C11 H11B 109.2 . . ? H11A C11 H11B 107.9 . . ? N11 C12 N8 112.5(6) . . ? N11 C12 H12A 109.1 . . ? N8 C12 H12A 109.1 . . ? N11 C12 H12B 109.1 . . ? N8 C12 H12B 109.1 . . ? H12A C12 H12B 107.8 . . ? O3 C13 N10 124.9(8) . . ? O3 C13 N9 126.0(8) . . ? N10 C13 N9 109.1(7) . . ? N9 C14 N11 112.3(6) . . ? N9 C14 C15 103.9(7) . . ? N11 C14 C15 102.1(7) . . ? N9 C14 H14 112.6 . . ? N11 C14 H14 112.6 . . ? C15 C14 H14 112.6 . . ? N10 C15 N12 111.6(6) . . ? N10 C15 C14 102.5(7) . . ? N12 C15 C14 106.2(7) . . ? N10 C15 H15 112.0 . . ? N12 C15 H15 112.0 . . ? C14 C15 H15 112.0 . . ? O10 C16 N12 133.1(10) . . ? O10 C16 N11 123.0(11) . . ? N12 C16 N11 103.9(9) . . ? N13 C17 N10 111.4(7) . . ? N13 C17 H17A 109.4 . . ? N10 C17 H17A 109.4 . . ? N13 C17 H17B 109.4 . . ? N10 C17 H17B 109.4 . . ? H17A C17 H17B 108.0 . . ? N12 C18 N15 113.0(7) . . ? N12 C18 H18A 109.0 . . ? N15 C18 H18A 109.0 . . ? N12 C18 H18B 109.0 . . ? N15 C18 H18B 109.0 . . ? H18A C18 H18B 107.8 . . ? O4 C19 N14 127.8(8) . . ? O4 C19 N13 125.3(8) . . ? N14 C19 N13 106.8(8) . . ? N13 C20 N15 111.9(7) . . ? N13 C20 C21 102.1(6) . . ? N15 C20 C21 99.7(6) . . ? N13 C20 H20 113.9 . . ? N15 C20 H20 113.9 . . ? C21 C20 H20 113.9 . . ? N16 C21 N14 115.5(7) . . ? N16 C21 C20 106.7(7) . . ? N14 C21 C20 105.0(7) . . ? N16 C21 H21 109.8 . . ? N14 C21 H21 109.8 . . ? C20 C21 H21 109.8 . . ? O11 C22 N16 127.0(9) . . ? O11 C22 N15 124.9(9) . . ? N16 C22 N15 108.1(10) . . ? N14 C23 N17 115.8(7) . . ? N14 C23 H23A 108.3 . . ? N17 C23 H23A 108.3 . . ? N14 C23 H23B 108.3 . . ? N17 C23 H23B 108.3 . . ? H23A C23 H23B 107.4 . . ? N16 C24 N19 113.9(7) . . ? N16 C24 H24A 108.8 . . ? N19 C24 H24A 108.8 . . ? N16 C24 H24B 108.8 . . ? N19 C24 H24B 108.8 . . ? H24A C24 H24B 107.7 . . ? O5 C25 N18 126.8(8) . . ? O5 C25 N17 122.9(8) . . ? N18 C25 N17 110.3(8) . . ? N19 C26 N17 116.8(7) . . ? N19 C26 C27 107.4(7) . . ? N17 C26 C27 104.1(7) . . ? N19 C26 H26 109.4 . . ? N17 C26 H26 109.4 . . ? C27 C26 H26 109.4 . . ? N18 C27 N20 113.3(7) . . ? N18 C27 C26 103.4(7) . . ? N20 C27 C26 101.4(6) . . ? N18 C27 H27 112.6 . . ? N20 C27 H27 112.6 . . ? C26 C27 H27 112.6 . . ? O12 C28 N20 128.8(9) . . ? O12 C28 N19 126.9(9) . . ? N20 C28 N19 104.3(8) . . ? N18 C29 N21 115.4(7) . . ? N18 C29 H29A 108.4 . . ? N21 C29 H29A 108.4 . . ? N18 C29 H29B 108.4 . . ? N21 C29 H29B 108.4 . . ? H29A C29 H29B 107.5 . . ? N23 C30 N20 113.1(7) . . ? N23 C30 H30A 109.0 . . ? N20 C30 H30A 109.0 . . ? N23 C30 H30B 109.0 . . ? N20 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? O6 C31 N21 127.1(9) . . ? O6 C31 N22 124.5(9) . . ? N21 C31 N22 108.4(8) . . ? N21 C32 N23 115.7(6) . . ? N21 C32 C33 104.1(6) . . ? N23 C32 C33 102.7(6) . . ? N21 C32 H32 111.2 . . ? N23 C32 H32 111.2 . . ? C33 C32 H32 111.2 . . ? N24 C33 N22 114.7(6) . . ? N24 C33 C32 103.6(6) . . ? N22 C33 C32 101.5(6) . . ? N24 C33 H33 112.1 . . ? N22 C33 H33 112.1 . . ? C32 C33 H33 112.1 . . ? O13 C34 N24 129.7(8) . . ? O13 C34 N23 123.2(8) . . ? N24 C34 N23 107.1(8) . . ? N25 C35 N22 110.4(7) . . ? N25 C35 H35A 109.6 . . ? N22 C35 H35A 109.6 . . ? N25 C35 H35B 109.6 . . ? N22 C35 H35B 109.6 . . ? H35A C35 H35B 108.1 . . ? N24 C36 N27 111.2(7) . . ? N24 C36 H36A 109.4 . . ? N27 C36 H36A 109.4 . . ? N24 C36 H36B 109.4 . . ? N27 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? O7 C37 N25 126.7(9) . . ? O7 C37 N26 125.2(8) . . ? N25 C37 N26 107.9(8) . . ? N27 C38 N25 110.9(6) . . ? N27 C38 C39 103.9(6) . . ? N25 C38 C39 104.0(6) . . ? N27 C38 H38 112.5 . . ? N25 C38 H38 112.5 . . ? C39 C38 H38 112.5 . . ? N28 C39 N26 114.0(7) . . ? N28 C39 C38 103.9(6) . . ? N26 C39 C38 103.1(6) . . ? N28 C39 H39 111.7 . . ? N26 C39 H39 111.7 . . ? C38 C39 H39 111.7 . . ? O14 C40 N28 125.1(7) . . ? O14 C40 N27 124.9(7) . . ? N28 C40 N27 109.8(7) . . ? N26 C41 N1 113.9(6) . . ? N26 C41 H41A 108.8 . . ? N1 C41 H41A 108.8 . . ? N26 C41 H41B 108.8 . . ? N1 C41 H41B 108.8 . . ? H41A C41 H41B 107.7 . . ? N28 C42 N3 113.1(6) . . ? N28 C42 H42A 109.0 . . ? N3 C42 H42A 109.0 . . ? N28 C42 H42B 109.0 . . ? N3 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? C1 N1 C2 112.0(6) . . ? C1 N1 C41 120.4(7) . . ? C2 N1 C41 122.2(6) . . ? C1 N2 C5 125.3(7) . . ? C1 N2 C3 111.8(7) . . ? C5 N2 C3 123.0(6) . . ? C4 N3 C2 110.8(6) . . ? C4 N3 C42 125.1(7) . . ? C2 N3 C42 122.1(6) . . ? C4 N4 C6 125.2(7) . . ? C4 N4 C3 110.9(6) . . ? C6 N4 C3 121.0(6) . . ? C7 N5 C5 123.4(7) . . ? C7 N5 C8 112.9(7) . . ? C5 N5 C8 123.8(7) . . ? C7 N6 C11 123.4(7) . . ? C7 N6 C9 109.1(7) . . ? C11 N6 C9 122.8(6) . . ? C10 N7 C8 114.2(7) . . ? C10 N7 C6 118.6(7) . . ? C8 N7 C6 122.7(6) . . ? C10 N8 C9 112.4(7) . . ? C10 N8 C12 123.6(7) . . ? C9 N8 C12 123.5(7) . . ? C13 N9 C14 109.2(7) . . ? C13 N9 C11 119.3(7) . . ? C14 N9 C11 121.0(7) . . ? C13 N10 C15 112.1(7) . . ? C13 N10 C17 122.7(7) . . ? C15 N10 C17 124.4(7) . . ? C12 N11 C14 123.3(8) . . ? C12 N11 C16 124.0(9) . . ? C14 N11 C16 112.4(8) . . ? C18 N12 C16 118.0(9) . . ? C18 N12 C15 124.4(8) . . ? C16 N12 C15 112.7(7) . . ? C19 N13 C17 120.4(7) . . ? C19 N13 C20 113.6(7) . . ? C17 N13 C20 123.5(7) . . ? C19 N14 C23 121.3(7) . . ? C19 N14 C21 111.1(7) . . ? C23 N14 C21 122.2(7) . . ? C22 N15 C20 113.6(7) . . ? C22 N15 C18 121.6(8) . . ? C20 N15 C18 120.7(7) . . ? C22 N16 C24 124.3(8) . . ? C22 N16 C21 111.5(8) . . ? C24 N16 C21 123.8(7) . . ? C25 N17 C23 124.9(8) . . ? C25 N17 C26 109.1(7) . . ? C23 N17 C26 125.4(7) . . ? C25 N18 C29 121.6(7) . . ? C25 N18 C27 111.2(7) . . ? C29 N18 C27 124.4(7) . . ? C28 N19 C26 111.6(7) . . ? C28 N19 C24 119.1(7) . . ? C26 N19 C24 124.2(7) . . ? C28 N20 C30 119.8(7) . . ? C28 N20 C27 114.7(7) . . ? C30 N20 C27 123.1(7) . . ? C31 N21 C32 113.8(7) . . ? C31 N21 C29 121.0(7) . . ? C32 N21 C29 123.2(7) . . ? C31 N22 C33 111.4(7) . . ? C31 N22 C35 122.2(7) . . ? C33 N22 C35 122.7(7) . . ? C34 N23 C30 122.5(7) . . ? C34 N23 C32 111.9(7) . . ? C30 N23 C32 123.9(7) . . ? C34 N24 C33 114.5(7) . . ? C34 N24 C36 120.2(7) . . ? C33 N24 C36 125.2(7) . . ? C37 N25 C35 123.1(8) . . ? C37 N25 C38 110.9(7) . . ? C35 N25 C38 124.7(7) . . ? C37 N26 C41 122.0(7) . . ? C37 N26 C39 113.0(7) . . ? C41 N26 C39 124.5(7) . . ? C40 N27 C38 110.0(6) . . ? C40 N27 C36 122.7(7) . . ? C38 N27 C36 126.5(6) . . ? C40 N28 C39 111.8(6) . . ? C40 N28 C42 119.9(7) . . ? C39 N28 C42 123.4(6) . . ? C1 O1 Ca1 148.7(5) . . ? C7 O2 Ca1 153.4(6) . . ? C10 O9 Ca2 159.0(6) . . ? C16 O10 Ca2 153.1(7) . . ? C34 O13 Ca1 150.6(6) . 3_554 ? C40 O14 Ca1 159.3(5) . 3_554 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.537 _refine_diff_density_min -0.836 _refine_diff_density_rms 0.088 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.078 0.750 0.000 1301 446 ' ' 2 0.061 0.250 0.500 1301 446 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 951056' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_complex _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C84 H116 N56 O44 Sr3, 4(Cd Cl4), 2(H3 O), 36(H2 O) ' _chemical_formula_sum 'C84 H196 Cd4 Cl16 N56 O82 Sr3' _chemical_formula_weight 4582.63 # 38 water molecules in the compounds were omitted # using the SQUEEZE option of the PLATON program. 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' 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.8058(19) _cell_length_b 17.638(2) _cell_length_c 29.047(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.556(4) _cell_angle_gamma 90.00 _cell_volume 8582.8(17) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.773 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4652 _exptl_absorpt_coefficient_mu 1.771 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6758 _exptl_absorpt_correction_T_max 0.7647 _exptl_absorpt_process_details 'SADABS (Bruker, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex2 CCD Detector' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 76874 _diffrn_reflns_av_R_equivalents 0.0898 _diffrn_reflns_av_sigmaI/netI 0.0957 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 26.00 _reflns_number_total 16627 _reflns_number_gt 9482 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 (Bruker, 2005)' _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16627 _refine_ls_number_parameters 938 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1074 _refine_ls_R_factor_gt 0.0632 _refine_ls_wR_factor_ref 0.1935 _refine_ls_wR_factor_gt 0.1755 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.936 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1W O 0.3256(3) 0.3640(3) 0.8590(2) 0.0810(17) Uani 1 1 d . . . O2W O 0.2542(3) 0.5281(4) 0.8025(3) 0.105(3) Uani 1 1 d . . . O3W O 0.5108(5) 0.5272(3) 0.9015(2) 0.117(3) Uani 1 1 d . . . O4W O 0.3217(8) 0.5004(5) 0.9179(4) 0.193(5) Uani 1 1 d . . . O5W O 0.0613(7) 0.4937(4) 0.8277(3) 0.165(4) Uani 1 1 d . . . O6W O -0.1084(11) 0.4669(11) 0.8808(7) 0.348(11) Uani 1 1 d . . . O7W O 0.0909(16) 0.5458(8) 0.9189(4) 0.393(16) Uani 1 1 d . . . O9W O 0.1534(7) 0.3435(7) 0.8641(7) 0.301(10) Uani 1 1 d . . . Cl1 Cl -0.11986(9) -0.07994(10) 0.87701(7) 0.0592(5) Uani 1 1 d . . . Cl2 Cl -0.27669(10) 0.06577(11) 0.80461(7) 0.0604(5) Uani 1 1 d . . . Cl3 Cl -0.35472(10) -0.11262(12) 0.88015(6) 0.0616(5) Uani 1 1 d . . . Cl4 Cl -0.25043(13) -0.14430(15) 0.76367(9) 0.0919(8) Uani 1 1 d . . . Cl5 Cl 0.36249(9) -0.21942(10) 0.97172(6) 0.0482(4) Uani 1 1 d . . . Cl6 Cl 0.11180(10) -0.20946(12) 0.96336(7) 0.0630(5) Uani 1 1 d . . . Cl7 Cl 0.24843(11) -0.09227(12) 1.05972(6) 0.0618(5) Uani 1 1 d . . . Cl8 Cl 0.23703(14) -0.31665(15) 1.06295(9) 0.0931(8) Uani 1 1 d . . . Cd1 Cd -0.25112(3) -0.06330(3) 0.833786(19) 0.05301(17) Uani 1 1 d . . . Cd2 Cd 0.23771(3) -0.20460(3) 1.011173(18) 0.05239(17) Uani 1 1 d . . . Sr1 Sr 0.39457(3) 0.49637(3) 0.84041(2) 0.03780(17) Uani 1 1 d . . . Sr2 Sr 0.03376(9) 0.41891(7) 0.89575(4) 0.0477(3) Uani 0.50 1 d P . . C1 C 0.5288(3) 0.3301(3) 0.8325(2) 0.0323(14) Uani 1 1 d . . . C2 C 0.5883(3) 0.2101(3) 0.8345(2) 0.0313(13) Uani 1 1 d . . . H2 H 0.6443 0.2013 0.8464 0.038 Uiso 1 1 calc R . . C3 C 0.5835(3) 0.2405(3) 0.7845(2) 0.0311(13) Uani 1 1 d . . . H3 H 0.6369 0.2442 0.7725 0.037 Uiso 1 1 calc R . . C4 C 0.5152(3) 0.1252(3) 0.7864(2) 0.0416(16) Uani 1 1 d . . . C5 C 0.5340(3) 0.3686(3) 0.7533(2) 0.0322(13) Uani 1 1 d . . . H5A H 0.5796 0.3678 0.7343 0.039 Uiso 1 1 calc R . . H5B H 0.5318 0.4191 0.7673 0.039 Uiso 1 1 calc R . . C6 C 0.5183(4) 0.1839(4) 0.7104(2) 0.0431(16) Uani 1 1 d . . . H6A H 0.5098 0.1314 0.7002 0.052 Uiso 1 1 calc R . . H6B H 0.5656 0.2029 0.6964 0.052 Uiso 1 1 calc R . . C7 C 0.3910(3) 0.3918(3) 0.7313(2) 0.0330(13) Uani 1 1 d . . . C8 C 0.4540(3) 0.3096(3) 0.6835(2) 0.0336(14) Uani 1 1 d . . . H8 H 0.4956 0.3213 0.6622 0.040 Uiso 1 1 calc R . . C9 C 0.3695(3) 0.3271(3) 0.66154(19) 0.0297(13) Uani 1 1 d . . . H9 H 0.3705 0.3552 0.6321 0.036 Uiso 1 1 calc R . . C10 C 0.3804(3) 0.1970(3) 0.6742(2) 0.0331(13) Uani 1 1 d . . . C11 C 0.2642(3) 0.4189(3) 0.6863(2) 0.0338(14) Uani 1 1 d . . . H11A H 0.2637 0.4594 0.7094 0.041 Uiso 1 1 calc R . . H11B H 0.2684 0.4428 0.6561 0.041 Uiso 1 1 calc R . . C12 C 0.2619(3) 0.2394(3) 0.62432(19) 0.0309(13) Uani 1 1 d . . . H12A H 0.2649 0.2709 0.5967 0.037 Uiso 1 1 calc R . . H12B H 0.2603 0.1863 0.6145 0.037 Uiso 1 1 calc R . . C13 C 0.1362(3) 0.3888(3) 0.7168(2) 0.0335(14) Uani 1 1 d . . . C14 C 0.1580(3) 0.3341(3) 0.64635(19) 0.0287(13) Uani 1 1 d . . . H14 H 0.1635 0.3611 0.6169 0.034 Uiso 1 1 calc R . . C15 C 0.0696(3) 0.3227(3) 0.65575(19) 0.0304(13) Uani 1 1 d . . . H15 H 0.0332 0.3495 0.6327 0.037 Uiso 1 1 calc R . . C16 C 0.1299(3) 0.2040(3) 0.64611(18) 0.0308(13) Uani 1 1 d . . . C17 C -0.0091(3) 0.3697(3) 0.7219(2) 0.0382(15) Uani 1 1 d . . . H17A H -0.0010 0.4128 0.7431 0.046 Uiso 1 1 calc R . . H17B H -0.0499 0.3841 0.6975 0.046 Uiso 1 1 calc R . . C18 C -0.0152(3) 0.2024(3) 0.6550(2) 0.0360(14) Uani 1 1 d . . . H18A H -0.0570 0.2319 0.6377 0.043 Uiso 1 1 calc R . . H18B H -0.0118 0.1532 0.6396 0.043 Uiso 1 1 calc R . . C19 C -0.0495(3) 0.3120(4) 0.7926(2) 0.0400(15) Uani 1 1 d . . . C20 C -0.0837(3) 0.2433(3) 0.7253(2) 0.0342(14) Uani 1 1 d . . . H20 H -0.1310 0.2619 0.7061 0.041 Uiso 1 1 calc R . . C21 C -0.1076(3) 0.1976(3) 0.7673(2) 0.0355(14) Uani 1 1 d . . . H21 H -0.1643 0.1820 0.7638 0.043 Uiso 1 1 calc R . . C22 C -0.0203(3) 0.1270(3) 0.7265(2) 0.0334(14) Uani 1 1 d . . . C23 C -0.1241(4) 0.2421(4) 0.8499(2) 0.0404(15) Uani 1 1 d . . . H23A H -0.1294 0.2927 0.8631 0.048 Uiso 1 1 calc R . . H23B H -0.1775 0.2195 0.8458 0.048 Uiso 1 1 calc R . . C24 C -0.0592(3) 0.0691(3) 0.7983(2) 0.0339(14) Uani 1 1 d . . . H24A H -0.0319 0.0254 0.7858 0.041 Uiso 1 1 calc R . . H24B H -0.1155 0.0555 0.7996 0.041 Uiso 1 1 calc R . . C25 C -0.0242(4) 0.2253(4) 0.9154(2) 0.0394(15) Uani 1 1 d . . . C26 C -0.0717(3) 0.1156(3) 0.8802(2) 0.0334(13) Uani 1 1 d . . . H26 H -0.1258 0.0931 0.8789 0.040 Uiso 1 1 calc R . . C27 C -0.0222(3) 0.0950(3) 0.9259(2) 0.0347(14) Uani 1 1 d . . . H27 H -0.0556 0.0727 0.9490 0.042 Uiso 1 1 calc R . . C28 C 0.0333(3) 0.0355(3) 0.8644(2) 0.0336(14) Uani 1 1 d . . . C29 C 0.0589(4) 0.1773(4) 0.9840(2) 0.0440(16) Uani 1 1 d . . . H29A H 0.0591 0.2313 0.9920 0.053 Uiso 1 1 calc R . . H29B H 0.0339 0.1497 1.0083 0.053 Uiso 1 1 calc R . . C30 C 0.0814(3) -0.0100(4) 0.9414(2) 0.0406(15) Uani 1 1 d . . . H30A H 0.0491 -0.0240 0.9668 0.049 Uiso 1 1 calc R . . H30B H 0.0919 -0.0564 0.9243 0.049 Uiso 1 1 calc R . . C31 C 0.2030(4) 0.2009(4) 0.9855(2) 0.0437(16) Uani 1 1 d . . . C32 C 0.1645(3) 0.0760(3) 0.9968(2) 0.0373(14) Uani 1 1 d . . . H32 H 0.1391 0.0592 1.0246 0.045 Uiso 1 1 calc R . . C33 C 0.2554(3) 0.0834(3) 1.0061(2) 0.0378(14) Uani 1 1 d . . . H33 H 0.2728 0.0695 1.0383 0.045 Uiso 1 1 calc R . . C34 C 0.2278(3) -0.0099(3) 0.9501(2) 0.0357(14) Uani 1 1 d . . . C35 C 0.3483(4) 0.1983(4) 1.0081(2) 0.0471(17) Uani 1 1 d . . . H35A H 0.3717 0.1795 1.0379 0.057 Uiso 1 1 calc R . . H35B H 0.3406 0.2532 1.0110 0.057 Uiso 1 1 calc R . . C36 C 0.3690(3) 0.0031(3) 0.9793(2) 0.0408(15) Uani 1 1 d . . . H36A H 0.3696 -0.0486 0.9671 0.049 Uiso 1 1 calc R . . H36B H 0.3858 0.0006 1.0124 0.049 Uiso 1 1 calc R . . C37 C 0.4316(4) 0.2423(4) 0.9486(2) 0.0387(15) Uani 1 1 d . . . C38 C 0.4590(3) 0.1203(3) 0.9750(2) 0.0377(15) Uani 1 1 d . . . H38 H 0.4851 0.1139 1.0066 0.045 Uiso 1 1 calc R . . C39 C 0.5194(3) 0.1415(3) 0.9404(2) 0.0336(14) Uani 1 1 d . . . H39 H 0.5751 0.1371 0.9540 0.040 Uiso 1 1 calc R . . C40 C 0.4493(3) 0.0333(3) 0.9136(2) 0.0349(14) Uani 1 1 d . . . C41 C 0.5530(3) 0.2711(3) 0.9093(2) 0.0346(14) Uani 1 1 d . . . H41A H 0.5400 0.3226 0.9189 0.041 Uiso 1 1 calc R . . H41B H 0.6072 0.2596 0.9223 0.041 Uiso 1 1 calc R . . C42 C 0.5533(3) 0.0805(3) 0.8649(2) 0.0397(15) Uani 1 1 d . . . H42A H 0.6091 0.0799 0.8776 0.048 Uiso 1 1 calc R . . H42B H 0.5422 0.0316 0.8497 0.048 Uiso 1 1 calc R . . N1 N 0.5516(3) 0.2691(3) 0.86028(17) 0.0349(12) Uani 1 1 d . . . N2 N 0.5471(3) 0.3146(3) 0.78887(17) 0.0321(11) Uani 1 1 d . . . N3 N 0.5434(3) 0.1394(3) 0.83115(17) 0.0336(11) Uani 1 1 d . . . N4 N 0.5341(3) 0.1844(3) 0.75969(18) 0.0394(13) Uani 1 1 d . . . N5 N 0.4605(3) 0.3565(3) 0.72319(17) 0.0327(11) Uani 1 1 d . . . N6 N 0.3341(2) 0.3713(3) 0.69697(16) 0.0293(11) Uani 1 1 d . . . N7 N 0.4501(3) 0.2287(3) 0.69342(17) 0.0369(12) Uani 1 1 d . . . N8 N 0.3337(3) 0.2518(3) 0.65513(16) 0.0314(11) Uani 1 1 d . . . N9 N 0.1895(3) 0.3776(3) 0.68542(16) 0.0319(11) Uani 1 1 d . . . N10 N 0.0661(3) 0.3536(3) 0.70114(16) 0.0316(11) Uani 1 1 d . . . N11 N 0.1891(2) 0.2569(2) 0.64521(15) 0.0289(10) Uani 1 1 d . . . N12 N 0.0599(3) 0.2414(2) 0.65268(17) 0.0323(11) Uani 1 1 d . . . N13 N -0.0374(3) 0.3054(3) 0.74700(17) 0.0333(11) Uani 1 1 d . . . N14 N -0.0923(3) 0.2493(3) 0.80477(17) 0.0371(12) Uani 1 1 d . . . N15 N -0.0385(3) 0.1901(3) 0.70094(16) 0.0313(11) Uani 1 1 d . . . N16 N -0.0536(3) 0.1323(3) 0.76751(17) 0.0347(11) Uani 1 1 d . . . N17 N -0.0747(3) 0.1963(3) 0.88182(17) 0.0362(12) Uani 1 1 d . . . N18 N 0.0110(3) 0.1668(3) 0.94046(17) 0.0386(12) Uani 1 1 d . . . N19 N -0.0248(3) 0.0839(3) 0.84471(17) 0.0364(12) Uani 1 1 d . . . N20 N 0.0356(3) 0.0416(3) 0.91084(17) 0.0333(11) Uani 1 1 d . . . N21 N 0.1399(3) 0.1521(3) 0.98302(18) 0.0437(13) Uani 1 1 d . . . N22 N 0.2706(3) 0.1622(3) 0.99747(18) 0.0433(13) Uani 1 1 d . . . N23 N 0.1559(3) 0.0205(3) 0.96060(17) 0.0364(12) Uani 1 1 d . . . N24 N 0.2881(3) 0.0317(3) 0.97372(17) 0.0357(11) Uani 1 1 d . . . N25 N 0.4047(3) 0.1839(3) 0.97250(18) 0.0409(12) Uani 1 1 d . . . N26 N 0.4985(3) 0.2190(3) 0.92836(18) 0.0383(12) Uani 1 1 d . . . N27 N 0.4263(3) 0.0486(3) 0.95658(17) 0.0364(12) Uani 1 1 d . . . N28 N 0.5022(3) 0.0880(3) 0.90305(17) 0.0363(12) Uani 1 1 d . . . O1 O 0.5005(2) 0.3896(2) 0.84623(14) 0.0390(10) Uani 1 1 d . . . O2 O 0.3797(2) 0.4352(2) 0.76222(14) 0.0389(10) Uani 1 1 d . . . O3 O 0.1470(2) 0.4242(2) 0.75313(15) 0.0452(11) Uani 1 1 d . . . O4 O -0.0266(3) 0.3630(3) 0.81902(16) 0.0544(12) Uani 1 1 d . . . O5 O -0.0102(3) 0.2929(3) 0.92323(16) 0.0515(12) Uani 1 1 d . . . O6 O 0.1975(3) 0.2696(3) 0.97807(19) 0.0627(14) Uani 1 1 d . . . O7 O 0.4017(3) 0.3053(2) 0.94452(16) 0.0519(12) Uani 1 1 d . . . O8 O 0.4808(3) 0.0668(3) 0.77331(17) 0.0551(12) Uani 1 1 d . . . O9 O 0.3648(2) 0.1293(2) 0.67316(15) 0.0449(11) Uani 1 1 d . . . O10 O 0.1369(2) 0.1354(2) 0.64194(14) 0.0360(10) Uani 1 1 d . . . O11 O 0.0182(2) 0.0725(2) 0.71379(14) 0.0406(10) Uani 1 1 d . . . O12 O 0.0764(2) -0.0052(2) 0.84311(15) 0.0464(11) Uani 1 1 d . . . O13 O 0.2374(2) -0.0632(2) 0.92435(14) 0.0406(10) Uani 1 1 d . . . O14 O 0.4283(2) -0.0209(2) 0.89040(17) 0.0518(12) 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 O1W 0.070(3) 0.067(4) 0.107(5) 0.026(3) 0.015(3) -0.008(3) O2W 0.057(3) 0.105(5) 0.146(6) -0.080(5) -0.029(4) 0.024(3) O3W 0.181(7) 0.065(4) 0.091(5) -0.012(4) -0.074(5) 0.032(4) O4W 0.324(15) 0.127(8) 0.147(9) 0.001(6) 0.144(10) -0.014(8) O5W 0.294(13) 0.083(5) 0.126(7) -0.018(5) 0.058(8) -0.080(6) O6W 0.32(2) 0.37(2) 0.36(2) -0.155(19) 0.022(17) 0.187(18) O7W 0.84(5) 0.182(12) 0.135(11) 0.039(9) -0.118(18) -0.175(19) O9W 0.110(8) 0.183(11) 0.61(3) 0.077(15) 0.044(12) 0.038(8) Cl1 0.0411(9) 0.0588(11) 0.0772(14) -0.0015(10) 0.0020(8) -0.0049(8) Cl2 0.0487(9) 0.0701(12) 0.0646(13) 0.0102(10) 0.0184(9) 0.0064(8) Cl3 0.0536(10) 0.0938(15) 0.0367(10) 0.0088(10) -0.0005(8) -0.0301(10) Cl4 0.0669(13) 0.118(2) 0.0941(18) -0.0456(15) 0.0302(12) -0.0368(13) Cl5 0.0418(8) 0.0703(12) 0.0325(9) -0.0049(8) 0.0027(7) 0.0044(7) Cl6 0.0394(9) 0.0908(14) 0.0592(12) 0.0080(11) 0.0063(8) -0.0014(9) Cl7 0.0614(11) 0.0780(13) 0.0477(11) -0.0088(10) 0.0156(8) -0.0065(9) Cl8 0.0747(14) 0.1063(19) 0.102(2) 0.0454(16) 0.0271(13) 0.0027(13) Cd1 0.0389(3) 0.0614(4) 0.0595(4) 0.0031(3) 0.0085(2) -0.0106(2) Cd2 0.0433(3) 0.0681(4) 0.0463(3) -0.0006(3) 0.0067(2) -0.0004(2) Sr1 0.0488(3) 0.0304(3) 0.0347(4) -0.0035(3) 0.0062(3) 0.0026(2) Sr2 0.0840(9) 0.0289(6) 0.0295(7) 0.0024(5) 0.0010(6) -0.0234(6) C1 0.029(3) 0.029(3) 0.038(4) -0.002(3) -0.002(3) -0.004(2) C2 0.029(3) 0.034(3) 0.031(3) 0.000(3) 0.003(2) 0.003(2) C3 0.033(3) 0.030(3) 0.031(3) -0.001(3) 0.004(2) 0.002(2) C4 0.036(3) 0.028(3) 0.061(5) -0.007(3) 0.002(3) 0.005(3) C5 0.032(3) 0.032(3) 0.032(3) -0.004(3) 0.001(2) -0.006(2) C6 0.042(3) 0.052(4) 0.035(4) -0.011(3) 0.003(3) 0.014(3) C7 0.041(3) 0.029(3) 0.028(3) 0.000(3) -0.003(3) -0.009(3) C8 0.031(3) 0.034(3) 0.036(4) 0.005(3) 0.007(3) 0.001(2) C9 0.037(3) 0.029(3) 0.024(3) 0.002(3) 0.005(2) -0.002(2) C10 0.037(3) 0.035(4) 0.029(3) -0.006(3) 0.011(3) 0.005(3) C11 0.034(3) 0.026(3) 0.041(4) 0.000(3) 0.002(3) 0.000(2) C12 0.037(3) 0.030(3) 0.025(3) -0.002(3) -0.002(2) 0.003(2) C13 0.038(3) 0.030(3) 0.033(4) -0.001(3) 0.006(3) -0.001(3) C14 0.038(3) 0.030(3) 0.017(3) 0.003(2) -0.001(2) -0.003(2) C15 0.033(3) 0.032(3) 0.026(3) 0.006(3) 0.001(2) 0.003(2) C16 0.037(3) 0.040(4) 0.015(3) 0.001(3) 0.004(2) -0.006(3) C17 0.042(3) 0.032(3) 0.041(4) 0.004(3) 0.007(3) 0.008(3) C18 0.033(3) 0.036(3) 0.039(4) 0.005(3) -0.002(3) -0.001(2) C19 0.037(3) 0.042(4) 0.043(4) 0.009(3) 0.013(3) 0.005(3) C20 0.024(3) 0.041(4) 0.037(4) 0.003(3) 0.005(2) 0.009(2) C21 0.029(3) 0.029(3) 0.048(4) 0.003(3) 0.004(3) 0.007(2) C22 0.030(3) 0.035(3) 0.035(4) 0.002(3) 0.005(3) -0.002(3) C23 0.043(3) 0.043(4) 0.037(4) 0.003(3) 0.012(3) 0.008(3) C24 0.040(3) 0.031(3) 0.031(3) 0.002(3) 0.005(3) -0.004(2) C25 0.048(4) 0.037(4) 0.036(4) -0.005(3) 0.018(3) 0.001(3) C26 0.037(3) 0.038(4) 0.027(3) -0.002(3) 0.014(3) 0.000(3) C27 0.036(3) 0.040(4) 0.029(3) 0.000(3) 0.013(3) 0.000(3) C28 0.035(3) 0.027(3) 0.038(4) -0.001(3) 0.005(3) -0.007(3) C29 0.055(4) 0.041(4) 0.037(4) -0.013(3) 0.010(3) 0.005(3) C30 0.040(3) 0.044(4) 0.039(4) 0.001(3) 0.011(3) 0.001(3) C31 0.059(4) 0.043(4) 0.030(4) 0.000(3) 0.015(3) 0.007(3) C32 0.048(3) 0.043(4) 0.022(3) -0.002(3) 0.005(3) 0.001(3) C33 0.046(3) 0.037(4) 0.030(4) -0.002(3) 0.001(3) -0.005(3) C34 0.041(3) 0.036(4) 0.030(4) 0.007(3) 0.003(3) 0.000(3) C35 0.055(4) 0.048(4) 0.039(4) -0.014(3) 0.011(3) -0.013(3) C36 0.037(3) 0.035(4) 0.050(4) 0.010(3) -0.002(3) 0.002(3) C37 0.053(4) 0.033(4) 0.029(4) 0.000(3) -0.001(3) 0.002(3) C38 0.045(3) 0.042(4) 0.025(3) 0.005(3) -0.002(3) -0.007(3) C39 0.032(3) 0.033(3) 0.035(4) 0.007(3) -0.002(3) -0.002(2) C40 0.039(3) 0.031(3) 0.035(4) -0.006(3) 0.008(3) 0.000(3) C41 0.047(3) 0.027(3) 0.027(3) 0.004(3) -0.009(3) -0.006(3) C42 0.038(3) 0.036(3) 0.047(4) 0.007(3) 0.013(3) 0.002(3) N1 0.048(3) 0.025(3) 0.031(3) 0.002(2) -0.001(2) -0.001(2) N2 0.038(3) 0.028(3) 0.030(3) 0.006(2) 0.004(2) 0.001(2) N3 0.037(3) 0.031(3) 0.034(3) -0.003(2) 0.005(2) -0.003(2) N4 0.041(3) 0.029(3) 0.047(3) 0.000(3) -0.006(2) 0.003(2) N5 0.031(2) 0.033(3) 0.033(3) -0.001(2) -0.004(2) 0.001(2) N6 0.031(2) 0.030(3) 0.027(3) -0.004(2) 0.003(2) 0.0026(19) N7 0.036(3) 0.035(3) 0.039(3) -0.005(2) -0.001(2) 0.006(2) N8 0.034(2) 0.028(3) 0.031(3) -0.004(2) -0.001(2) -0.001(2) N9 0.032(2) 0.036(3) 0.028(3) -0.003(2) 0.003(2) 0.000(2) N10 0.037(3) 0.030(3) 0.028(3) -0.003(2) 0.001(2) -0.001(2) N11 0.035(2) 0.026(3) 0.027(3) 0.003(2) 0.007(2) 0.002(2) N12 0.034(2) 0.025(3) 0.037(3) 0.001(2) -0.002(2) -0.001(2) N13 0.039(3) 0.031(3) 0.030(3) 0.002(2) 0.007(2) 0.003(2) N14 0.045(3) 0.035(3) 0.033(3) -0.003(2) 0.010(2) 0.005(2) N15 0.039(3) 0.028(3) 0.028(3) 0.005(2) 0.006(2) 0.003(2) N16 0.039(3) 0.031(3) 0.036(3) 0.004(2) 0.018(2) 0.007(2) N17 0.043(3) 0.038(3) 0.029(3) 0.000(2) 0.009(2) 0.006(2) N18 0.053(3) 0.038(3) 0.024(3) -0.011(2) 0.002(2) 0.002(2) N19 0.034(3) 0.040(3) 0.037(3) 0.001(2) 0.011(2) 0.007(2) N20 0.031(2) 0.035(3) 0.034(3) -0.006(2) 0.003(2) 0.003(2) N21 0.046(3) 0.042(3) 0.043(3) -0.005(3) 0.007(2) 0.002(2) N22 0.047(3) 0.040(3) 0.045(3) -0.005(3) 0.014(3) -0.002(2) N23 0.033(3) 0.045(3) 0.031(3) -0.009(2) 0.003(2) 0.002(2) N24 0.037(3) 0.036(3) 0.034(3) -0.002(2) 0.001(2) -0.001(2) N25 0.052(3) 0.036(3) 0.036(3) -0.001(2) 0.011(2) -0.001(2) N26 0.051(3) 0.026(3) 0.038(3) 0.004(2) 0.002(2) -0.005(2) N27 0.043(3) 0.031(3) 0.036(3) 0.000(2) 0.006(2) -0.005(2) N28 0.046(3) 0.030(3) 0.034(3) -0.005(2) 0.007(2) -0.002(2) O1 0.049(2) 0.029(2) 0.039(3) -0.005(2) 0.0017(19) 0.0030(19) O2 0.039(2) 0.040(2) 0.036(3) -0.009(2) -0.0020(19) 0.0008(18) O3 0.051(3) 0.047(3) 0.038(3) -0.011(2) 0.006(2) -0.002(2) O4 0.076(3) 0.052(3) 0.038(3) -0.005(2) 0.017(2) -0.011(3) O5 0.066(3) 0.039(3) 0.050(3) 0.001(2) 0.008(2) 0.004(2) O6 0.072(3) 0.041(3) 0.076(4) 0.001(3) 0.015(3) 0.004(2) O7 0.071(3) 0.034(3) 0.052(3) 0.007(2) 0.014(2) 0.008(2) O8 0.058(3) 0.043(3) 0.064(3) -0.013(2) -0.003(2) -0.007(2) O9 0.050(2) 0.029(2) 0.055(3) 0.000(2) -0.001(2) 0.0032(19) O10 0.043(2) 0.018(2) 0.048(3) -0.0037(19) 0.0065(19) -0.0006(17) O11 0.050(2) 0.039(2) 0.035(3) 0.007(2) 0.015(2) 0.008(2) O12 0.042(2) 0.054(3) 0.044(3) -0.009(2) 0.011(2) 0.011(2) O13 0.045(2) 0.045(3) 0.032(2) -0.009(2) 0.0052(19) 0.0004(19) O14 0.051(3) 0.036(3) 0.071(3) -0.015(2) 0.020(2) -0.012(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 O1W Sr1 2.681(5) . ? O2W Sr1 2.585(5) . ? O3W Sr1 2.590(6) . ? O4W Sr1 2.649(9) . ? O5W Sr2 2.450(8) . ? O6W Sr2 2.540(16) . ? O7W Sr2 2.506(13) . ? O9W Sr2 2.637(13) . ? Cl1 Cd1 2.4675(17) . ? Cl2 Cd1 2.455(2) . ? Cl3 Cd1 2.4442(18) . ? Cl4 Cd1 2.489(2) . ? Cl5 Cd2 2.4821(17) . ? Cl6 Cd2 2.4386(18) . ? Cl7 Cd2 2.430(2) . ? Cl8 Cd2 2.484(2) . ? Sr1 O2 2.509(4) . ? Sr1 O10 2.568(4) 2_556 ? Sr1 O1 2.588(4) . ? Sr1 O11 2.608(4) 2_556 ? Sr2 O5 2.493(5) . ? Sr2 O4 2.570(5) . ? C1 O1 1.232(7) . ? C1 N2 1.356(7) . ? C1 N1 1.379(7) . ? C2 N1 1.450(7) . ? C2 N3 1.457(7) . ? C2 C3 1.543(8) . ? C2 H2 0.9900 . ? C3 N4 1.446(7) . ? C3 N2 1.454(7) . ? C3 H3 0.9900 . ? C4 O8 1.228(7) . ? C4 N4 1.353(8) . ? C4 N3 1.370(8) . ? C5 N2 1.408(7) . ? C5 N5 1.471(7) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C6 N4 1.435(8) . ? C6 N7 1.447(7) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C7 O2 1.206(7) . ? C7 N5 1.361(7) . ? C7 N6 1.374(7) . ? C8 N5 1.417(7) . ? C8 N7 1.458(7) . ? C8 C9 1.542(7) . ? C8 H8 0.9900 . ? C9 N6 1.456(7) . ? C9 N8 1.463(7) . ? C9 H9 0.9900 . ? C10 O9 1.222(7) . ? C10 N8 1.338(7) . ? C10 N7 1.374(7) . ? C11 N9 1.450(7) . ? C11 N6 1.457(7) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C12 N11 1.442(7) . ? C12 N8 1.460(7) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 O3 1.227(7) . ? C13 N9 1.343(7) . ? C13 N10 1.376(7) . ? C14 N9 1.436(7) . ? C14 N11 1.459(7) . ? C14 C15 1.544(7) . ? C14 H14 0.9900 . ? C15 N10 1.432(7) . ? C15 N12 1.446(7) . ? C15 H15 0.9900 . ? C16 O10 1.223(7) . ? C16 N11 1.365(7) . ? C16 N12 1.375(7) . ? C17 N13 1.449(7) . ? C17 N10 1.470(7) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C18 N15 1.438(7) . ? C18 N12 1.443(7) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C19 O4 1.225(8) . ? C19 N13 1.360(8) . ? C19 N14 1.380(8) . ? C20 N15 1.430(7) . ? C20 N13 1.457(7) . ? C20 C21 1.542(8) . ? C20 H20 0.9900 . ? C21 N14 1.427(8) . ? C21 N16 1.465(7) . ? C21 H21 0.9900 . ? C22 O11 1.230(7) . ? C22 N15 1.359(7) . ? C22 N16 1.360(7) . ? C23 N17 1.441(7) . ? C23 N14 1.460(8) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C24 N16 1.438(7) . ? C24 N19 1.448(7) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C25 O5 1.233(7) . ? C25 N17 1.342(8) . ? C25 N18 1.369(8) . ? C26 N17 1.425(7) . ? C26 N19 1.458(7) . ? C26 C27 1.554(8) . ? C26 H26 0.9900 . ? C27 N18 1.434(7) . ? C27 N20 1.445(7) . ? C27 H27 0.9900 . ? C28 O12 1.223(7) . ? C28 N20 1.349(7) . ? C28 N19 1.386(7) . ? C29 N21 1.434(8) . ? C29 N18 1.455(8) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C30 N23 1.435(7) . ? C30 N20 1.450(7) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 O6 1.233(7) . ? C31 N22 1.348(8) . ? C31 N21 1.363(8) . ? C32 N23 1.435(7) . ? C32 N21 1.451(8) . ? C32 C33 1.535(8) . ? C32 H32 0.9900 . ? C33 N22 1.439(8) . ? C33 N24 1.448(8) . ? C33 H33 0.9900 . ? C34 O13 1.220(7) . ? C34 N23 1.378(7) . ? C34 N24 1.387(7) . ? C35 N22 1.464(8) . ? C35 N25 1.479(8) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C36 N24 1.447(7) . ? C36 N27 1.452(7) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 O7 1.223(7) . ? C37 N25 1.340(8) . ? C37 N26 1.373(8) . ? C38 N25 1.445(8) . ? C38 N27 1.464(7) . ? C38 C39 1.531(8) . ? C38 H38 0.9900 . ? C39 N26 1.448(7) . ? C39 N28 1.450(7) . ? C39 H39 0.9900 . ? C40 O14 1.207(7) . ? C40 N28 1.363(7) . ? C40 N27 1.364(7) . ? C41 N1 1.424(7) . ? C41 N26 1.437(7) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C42 N3 1.430(7) . ? C42 N28 1.460(8) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? O10 Sr1 2.568(4) 2_546 ? O11 Sr1 2.608(4) 2_546 ? 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 Cl3 Cd1 Cl2 114.04(7) . . ? Cl3 Cd1 Cl1 108.93(6) . . ? Cl2 Cd1 Cl1 114.26(6) . . ? Cl3 Cd1 Cl4 107.25(7) . . ? Cl2 Cd1 Cl4 105.18(9) . . ? Cl1 Cd1 Cl4 106.63(8) . . ? Cl7 Cd2 Cl6 112.34(7) . . ? Cl7 Cd2 Cl5 109.11(6) . . ? Cl6 Cd2 Cl5 117.39(6) . . ? Cl7 Cd2 Cl8 107.52(9) . . ? Cl6 Cd2 Cl8 105.74(8) . . ? Cl5 Cd2 Cl8 103.91(7) . . ? O2 Sr1 O10 125.73(13) . 2_556 ? O2 Sr1 O2W 71.67(16) . . ? O10 Sr1 O2W 71.52(15) 2_556 . ? O2 Sr1 O1 76.40(12) . . ? O10 Sr1 O1 146.40(12) 2_556 . ? O2W Sr1 O1 141.77(15) . . ? O2 Sr1 O3W 136.5(2) . . ? O10 Sr1 O3W 79.57(16) 2_556 . ? O2W Sr1 O3W 149.3(2) . . ? O1 Sr1 O3W 68.30(17) . . ? O2 Sr1 O11 72.26(13) . 2_556 ? O10 Sr1 O11 76.31(13) 2_556 2_556 ? O2W Sr1 O11 99.7(2) . 2_556 ? O1 Sr1 O11 89.84(13) . 2_556 ? O3W Sr1 O11 82.9(2) . 2_556 ? O2 Sr1 O4W 139.6(3) . . ? O10 Sr1 O4W 71.8(2) 2_556 . ? O2W Sr1 O4W 83.6(4) . . ? O1 Sr1 O4W 109.0(3) . . ? O3W Sr1 O4W 77.7(4) . . ? O11 Sr1 O4W 145.1(2) 2_556 . ? O2 Sr1 O1W 78.15(17) . . ? O10 Sr1 O1W 133.77(16) 2_556 . ? O2W Sr1 O1W 83.1(2) . . ? O1 Sr1 O1W 70.11(15) . . ? O3W Sr1 O1W 111.0(2) . . ? O11 Sr1 O1W 147.51(16) 2_556 . ? O4W Sr1 O1W 67.4(2) . . ? O5W Sr2 O5 144.9(2) . . ? O5W Sr2 O7W 69.0(4) . . ? O5 Sr2 O7W 145.8(3) . . ? O5W Sr2 O6W 85.3(6) . . ? O5 Sr2 O6W 93.1(6) . . ? O7W Sr2 O6W 94.8(8) . . ? O5W Sr2 O4 66.0(2) . . ? O5 Sr2 O4 80.17(15) . . ? O7W Sr2 O4 133.7(3) . . ? O6W Sr2 O4 71.3(4) . . ? O5W Sr2 O9W 78.0(5) . . ? O5 Sr2 O9W 85.2(3) . . ? O7W Sr2 O9W 104.9(7) . . ? O6W Sr2 O9W 147.3(6) . . ? O4 Sr2 O9W 76.3(4) . . ? O1 C1 N2 126.5(5) . . ? O1 C1 N1 124.9(6) . . ? N2 C1 N1 108.5(5) . . ? N1 C2 N3 114.2(4) . . ? N1 C2 C3 104.1(4) . . ? N3 C2 C3 104.3(4) . . ? N1 C2 H2 111.3 . . ? N3 C2 H2 111.3 . . ? C3 C2 H2 111.3 . . ? N4 C3 N2 115.5(4) . . ? N4 C3 C2 102.5(4) . . ? N2 C3 C2 102.8(4) . . ? N4 C3 H3 111.8 . . ? N2 C3 H3 111.8 . . ? C2 C3 H3 111.8 . . ? O8 C4 N4 126.6(6) . . ? O8 C4 N3 124.5(6) . . ? N4 C4 N3 108.9(5) . . ? N2 C5 N5 114.4(4) . . ? N2 C5 H5A 108.7 . . ? N5 C5 H5A 108.7 . . ? N2 C5 H5B 108.7 . . ? N5 C5 H5B 108.7 . . ? H5A C5 H5B 107.6 . . ? N4 C6 N7 114.6(5) . . ? N4 C6 H6A 108.6 . . ? N7 C6 H6A 108.6 . . ? N4 C6 H6B 108.6 . . ? N7 C6 H6B 108.6 . . ? H6A C6 H6B 107.6 . . ? O2 C7 N5 127.4(5) . . ? O2 C7 N6 124.5(5) . . ? N5 C7 N6 108.1(5) . . ? N5 C8 N7 114.3(5) . . ? N5 C8 C9 103.2(4) . . ? N7 C8 C9 102.9(4) . . ? N5 C8 H8 111.9 . . ? N7 C8 H8 111.9 . . ? C9 C8 H8 111.9 . . ? N6 C9 N8 112.9(4) . . ? N6 C9 C8 103.3(4) . . ? N8 C9 C8 103.1(4) . . ? N6 C9 H9 112.3 . . ? N8 C9 H9 112.3 . . ? C8 C9 H9 112.3 . . ? O9 C10 N8 125.3(5) . . ? O9 C10 N7 125.6(5) . . ? N8 C10 N7 109.1(5) . . ? N9 C11 N6 113.3(4) . . ? N9 C11 H11A 108.9 . . ? N6 C11 H11A 108.9 . . ? N9 C11 H11B 108.9 . . ? N6 C11 H11B 108.9 . . ? H11A C11 H11B 107.7 . . ? N11 C12 N8 113.4(4) . . ? N11 C12 H12A 108.9 . . ? N8 C12 H12A 108.9 . . ? N11 C12 H12B 108.9 . . ? N8 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? O3 C13 N9 126.7(5) . . ? O3 C13 N10 125.3(5) . . ? N9 C13 N10 108.0(5) . . ? N9 C14 N11 113.9(4) . . ? N9 C14 C15 103.3(4) . . ? N11 C14 C15 103.5(4) . . ? N9 C14 H14 111.8 . . ? N11 C14 H14 111.8 . . ? C15 C14 H14 111.8 . . ? N10 C15 N12 114.9(5) . . ? N10 C15 C14 103.0(4) . . ? N12 C15 C14 102.9(4) . . ? N10 C15 H15 111.8 . . ? N12 C15 H15 111.8 . . ? C14 C15 H15 111.8 . . ? O10 C16 N11 126.8(5) . . ? O10 C16 N12 125.3(5) . . ? N11 C16 N12 107.9(5) . . ? N13 C17 N10 112.5(4) . . ? N13 C17 H17A 109.1 . . ? N10 C17 H17A 109.1 . . ? N13 C17 H17B 109.1 . . ? N10 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? N15 C18 N12 114.8(5) . . ? N15 C18 H18A 108.6 . . ? N12 C18 H18A 108.6 . . ? N15 C18 H18B 108.6 . . ? N12 C18 H18B 108.6 . . ? H18A C18 H18B 107.5 . . ? O4 C19 N13 127.5(6) . . ? O4 C19 N14 124.9(6) . . ? N13 C19 N14 107.6(6) . . ? N15 C20 N13 114.9(4) . . ? N15 C20 C21 103.3(4) . . ? N13 C20 C21 102.4(5) . . ? N15 C20 H20 111.8 . . ? N13 C20 H20 111.8 . . ? C21 C20 H20 111.8 . . ? N14 C21 N16 115.2(5) . . ? N14 C21 C20 103.1(5) . . ? N16 C21 C20 102.4(4) . . ? N14 C21 H21 111.8 . . ? N16 C21 H21 111.8 . . ? C20 C21 H21 111.8 . . ? O11 C22 N15 125.2(6) . . ? O11 C22 N16 125.4(5) . . ? N15 C22 N16 109.3(5) . . ? N17 C23 N14 113.2(5) . . ? N17 C23 H23A 108.9 . . ? N14 C23 H23A 108.9 . . ? N17 C23 H23B 108.9 . . ? N14 C23 H23B 108.9 . . ? H23A C23 H23B 107.7 . . ? N16 C24 N19 113.5(5) . . ? N16 C24 H24A 108.9 . . ? N19 C24 H24A 108.9 . . ? N16 C24 H24B 108.9 . . ? N19 C24 H24B 108.9 . . ? H24A C24 H24B 107.7 . . ? O5 C25 N17 127.1(6) . . ? O5 C25 N18 124.2(6) . . ? N17 C25 N18 108.7(5) . . ? N17 C26 N19 115.5(5) . . ? N17 C26 C27 102.9(5) . . ? N19 C26 C27 103.4(4) . . ? N17 C26 H26 111.5 . . ? N19 C26 H26 111.5 . . ? C27 C26 H26 111.5 . . ? N18 C27 N20 114.2(5) . . ? N18 C27 C26 102.4(5) . . ? N20 C27 C26 102.7(5) . . ? N18 C27 H27 112.2 . . ? N20 C27 H27 112.2 . . ? C26 C27 H27 112.2 . . ? O12 C28 N20 125.6(5) . . ? O12 C28 N19 125.3(6) . . ? N20 C28 N19 109.1(5) . . ? N21 C29 N18 113.9(5) . . ? N21 C29 H29A 108.8 . . ? N18 C29 H29A 108.8 . . ? N21 C29 H29B 108.8 . . ? N18 C29 H29B 108.8 . . ? H29A C29 H29B 107.7 . . ? N23 C30 N20 114.0(5) . . ? N23 C30 H30A 108.8 . . ? N20 C30 H30A 108.8 . . ? N23 C30 H30B 108.8 . . ? N20 C30 H30B 108.8 . . ? H30A C30 H30B 107.7 . . ? O6 C31 N22 126.3(6) . . ? O6 C31 N21 124.4(6) . . ? N22 C31 N21 109.3(6) . . ? N23 C32 N21 114.8(5) . . ? N23 C32 C33 103.2(5) . . ? N21 C32 C33 103.2(5) . . ? N23 C32 H32 111.7 . . ? N21 C32 H32 111.7 . . ? C33 C32 H32 111.7 . . ? N22 C33 N24 114.4(5) . . ? N22 C33 C32 103.9(5) . . ? N24 C33 C32 104.8(5) . . ? N22 C33 H33 111.1 . . ? N24 C33 H33 111.1 . . ? C32 C33 H33 111.1 . . ? O13 C34 N23 126.6(5) . . ? O13 C34 N24 125.7(5) . . ? N23 C34 N24 107.7(5) . . ? N22 C35 N25 112.8(5) . . ? N22 C35 H35A 109.0 . . ? N25 C35 H35A 109.0 . . ? N22 C35 H35B 109.0 . . ? N25 C35 H35B 109.0 . . ? H35A C35 H35B 107.8 . . ? N24 C36 N27 114.1(5) . . ? N24 C36 H36A 108.7 . . ? N27 C36 H36A 108.7 . . ? N24 C36 H36B 108.7 . . ? N27 C36 H36B 108.7 . . ? H36A C36 H36B 107.6 . . ? O7 C37 N25 126.6(6) . . ? O7 C37 N26 125.0(6) . . ? N25 C37 N26 108.3(5) . . ? N25 C38 N27 115.7(5) . . ? N25 C38 C39 103.1(5) . . ? N27 C38 C39 102.7(5) . . ? N25 C38 H38 111.5 . . ? N27 C38 H38 111.5 . . ? C39 C38 H38 111.5 . . ? N26 C39 N28 113.9(5) . . ? N26 C39 C38 103.2(5) . . ? N28 C39 C38 103.3(4) . . ? N26 C39 H39 111.9 . . ? N28 C39 H39 111.9 . . ? C38 C39 H39 111.9 . . ? O14 C40 N28 127.1(6) . . ? O14 C40 N27 125.2(6) . . ? N28 C40 N27 107.7(5) . . ? N1 C41 N26 114.1(5) . . ? N1 C41 H41A 108.7 . . ? N26 C41 H41A 108.7 . . ? N1 C41 H41B 108.7 . . ? N26 C41 H41B 108.7 . . ? H41A C41 H41B 107.6 . . ? N3 C42 N28 114.3(5) . . ? N3 C42 H42A 108.7 . . ? N28 C42 H42A 108.7 . . ? N3 C42 H42B 108.7 . . ? N28 C42 H42B 108.7 . . ? H42A C42 H42B 107.6 . . ? C1 N1 C41 123.2(5) . . ? C1 N1 C2 111.6(5) . . ? C41 N1 C2 124.2(5) . . ? C1 N2 C5 121.1(5) . . ? C1 N2 C3 113.0(5) . . ? C5 N2 C3 125.9(5) . . ? C4 N3 C42 122.1(5) . . ? C4 N3 C2 110.9(5) . . ? C42 N3 C2 123.0(5) . . ? C4 N4 C6 122.3(5) . . ? C4 N4 C3 113.1(5) . . ? C6 N4 C3 123.7(5) . . ? C7 N5 C8 113.3(4) . . ? C7 N5 C5 121.5(5) . . ? C8 N5 C5 125.2(4) . . ? C7 N6 C9 110.8(4) . . ? C7 N6 C11 120.4(5) . . ? C9 N6 C11 121.7(4) . . ? C10 N7 C6 122.9(5) . . ? C10 N7 C8 111.6(4) . . ? C6 N7 C8 123.7(5) . . ? C10 N8 C12 125.1(5) . . ? C10 N8 C9 112.4(4) . . ? C12 N8 C9 121.6(4) . . ? C13 N9 C14 113.0(5) . . ? C13 N9 C11 122.5(5) . . ? C14 N9 C11 123.2(5) . . ? C13 N10 C15 112.2(5) . . ? C13 N10 C17 121.2(5) . . ? C15 N10 C17 123.5(4) . . ? C16 N11 C12 120.3(5) . . ? C16 N11 C14 112.0(4) . . ? C12 N11 C14 121.8(4) . . ? C16 N12 C18 122.7(5) . . ? C16 N12 C15 113.0(4) . . ? C18 N12 C15 124.4(4) . . ? C19 N13 C17 120.2(5) . . ? C19 N13 C20 111.7(5) . . ? C17 N13 C20 123.8(5) . . ? C19 N14 C21 112.5(5) . . ? C19 N14 C23 122.4(5) . . ? C21 N14 C23 124.9(5) . . ? C22 N15 C20 111.9(5) . . ? C22 N15 C18 124.4(5) . . ? C20 N15 C18 123.7(5) . . ? C22 N16 C24 122.9(5) . . ? C22 N16 C21 110.4(5) . . ? C24 N16 C21 122.8(5) . . ? C25 N17 C26 112.5(5) . . ? C25 N17 C23 123.5(5) . . ? C26 N17 C23 123.9(5) . . ? C25 N18 C27 111.6(5) . . ? C25 N18 C29 123.5(5) . . ? C27 N18 C29 122.9(5) . . ? C28 N19 C24 119.3(5) . . ? C28 N19 C26 110.3(5) . . ? C24 N19 C26 121.9(4) . . ? C28 N20 C27 112.8(5) . . ? C28 N20 C30 122.3(5) . . ? C27 N20 C30 124.0(5) . . ? C31 N21 C29 122.5(5) . . ? C31 N21 C32 111.5(5) . . ? C29 N21 C32 122.2(5) . . ? C31 N22 C33 112.1(5) . . ? C31 N22 C35 123.6(6) . . ? C33 N22 C35 123.5(5) . . ? C34 N23 C32 112.8(5) . . ? C34 N23 C30 121.5(5) . . ? C32 N23 C30 125.0(5) . . ? C34 N24 C36 120.9(5) . . ? C34 N24 C33 110.7(5) . . ? C36 N24 C33 123.2(5) . . ? C37 N25 C38 112.6(5) . . ? C37 N25 C35 119.4(5) . . ? C38 N25 C35 122.4(5) . . ? C37 N26 C41 122.9(5) . . ? C37 N26 C39 111.7(5) . . ? C41 N26 C39 123.2(5) . . ? C40 N27 C36 123.7(5) . . ? C40 N27 C38 112.3(5) . . ? C36 N27 C38 123.6(5) . . ? C40 N28 C39 112.8(5) . . ? C40 N28 C42 122.7(5) . . ? C39 N28 C42 122.2(5) . . ? C1 O1 Sr1 151.7(4) . . ? C7 O2 Sr1 159.5(4) . . ? C19 O4 Sr2 155.2(4) . . ? C25 O5 Sr2 149.3(4) . . ? C16 O10 Sr1 154.5(4) . 2_546 ? C22 O11 Sr1 156.5(4) . 2_546 ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 1.313 _refine_diff_density_min -0.990 _refine_diff_density_rms 0.128 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 0.000 768 270 ' ' 2 0.000 1.000 0.500 768 272 ' ' 3 0.243 0.176 0.815 168 57 ' ' 4 0.257 0.676 0.685 168 58 ' ' 5 0.743 0.324 0.315 168 58 ' ' 6 0.757 0.824 0.185 168 57 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 951057'