# Electronic Supplementary Material (ESI) for CrystEngComm # 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_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H10 N2 O7 Sr' _chemical_formula_sum 'C13 H10 N2 O7 Sr' _chemical_formula_weight 393.85 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' Sr Sr -1.5307 3.2498 '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 5.8966(3) _cell_length_b 26.4910(16) _cell_length_c 9.3632(6) _cell_angle_alpha 90.00 _cell_angle_beta 104.022(2) _cell_angle_gamma 90.00 _cell_volume 1419.01(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4366 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 30.61 _exptl_crystal_description rod _exptl_crystal_colour colorless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.844 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 784 _exptl_absorpt_coefficient_mu 3.840 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.2498 _exptl_absorpt_correction_T_max 0.5139 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53951 _diffrn_reflns_av_R_equivalents 0.1338 _diffrn_reflns_av_unetI/netI 0.0491 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.37 _diffrn_reflns_theta_max 30.61 _reflns_number_total 4366 _reflns_number_gt 3625 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1999)' _computing_publication_material WinGX _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^ > 2\s(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. All non-hydrogen atoms were refined with anisotropic displacement parameters. The C-bound H atoms were introduced at calculated positions; all were treated as riding atoms with an isotropic displacement parameter equal to 1.2 times that of the parent atom. The O-bound hydrogen atoms were all found on a Fourier-difference map. ; _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^)+(0.0645P)^2^+1.2125P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4366 _refine_ls_number_parameters 220 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0670 _refine_ls_R_factor_gt 0.0486 _refine_ls_wR_factor_ref 0.1289 _refine_ls_wR_factor_gt 0.1159 _refine_ls_goodness_of_fit_ref 1.167 _refine_ls_restrained_S_all 1.167 _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 C1 C 0.1875(5) 0.31055(12) -0.0400(4) 0.0232(6) Uani 1 1 d . . . C2 C 0.0003(7) 0.29196(14) 0.0078(5) 0.0374(9) Uani 1 1 d . . . H2 H -0.0824 0.3132 0.0560 0.045 Uiso 1 1 calc R . . C3 C -0.0655(7) 0.24193(14) -0.0155(5) 0.0398(10) Uani 1 1 d . . . H3 H -0.1927 0.2299 0.0167 0.048 Uiso 1 1 calc R . . C4 C 0.0554(6) 0.20963(12) -0.0860(4) 0.0240(6) Uani 1 1 d . . . C5 C 0.2438(7) 0.22861(14) -0.1335(5) 0.0385(9) Uani 1 1 d . . . H5 H 0.3260 0.2075 -0.1824 0.046 Uiso 1 1 calc R . . C6 C 0.3108(7) 0.27814(14) -0.1094(5) 0.0352(9) Uani 1 1 d . . . H6 H 0.4399 0.2900 -0.1399 0.042 Uiso 1 1 calc R . . C7 C 0.2670(5) 0.36473(13) -0.0096(3) 0.0210(6) Uani 1 1 d . . . C8 C -0.0125(6) 0.15492(12) -0.1091(4) 0.0274(7) Uani 1 1 d . . . H8A H -0.1776 0.1513 -0.1129 0.033 Uiso 1 1 calc R . . H8B H 0.0128 0.1437 -0.2026 0.033 Uiso 1 1 calc R . . C9 C 0.3775(5) 0.07342(12) 0.1553(3) 0.0197(6) Uani 1 1 d . . . C10 C 0.3203(6) 0.09366(12) 0.0152(3) 0.0205(6) Uani 1 1 d . . . C11 C 0.0773(6) 0.11927(13) 0.1436(4) 0.0261(7) Uani 1 1 d . . . H11 H -0.0462 0.1360 0.1688 0.031 Uiso 1 1 calc R . . C12 C 0.5596(5) 0.03629(11) 0.2261(3) 0.0192(6) Uani 1 1 d . . . C13 C 0.4260(6) 0.08574(13) -0.1118(3) 0.0256(7) Uani 1 1 d . . . N1 N 0.1246(5) 0.12278(10) 0.0103(3) 0.0222(6) Uani 1 1 d . . . N2 N 0.2245(5) 0.08970(11) 0.2342(3) 0.0250(6) Uani 1 1 d . . . O1 O 0.4484(5) 0.37775(10) -0.0462(3) 0.0364(6) Uani 1 1 d . . . O2 O 0.1495(4) 0.39285(9) 0.0533(3) 0.0265(5) Uani 1 1 d . . . O3 O 0.5493(4) 0.01819(9) 0.3461(2) 0.0237(5) Uani 1 1 d . . . O4 O 0.7167(4) 0.02479(9) 0.1583(3) 0.0276(5) Uani 1 1 d . . . O5 O 0.6264(5) 0.06343(10) -0.0844(3) 0.0324(6) Uani 1 1 d . . . O6 O 0.3255(5) 0.10022(11) -0.2350(3) 0.0377(6) Uani 1 1 d . . . O1W O -0.0687(5) 0.02293(10) 0.6286(3) 0.0256(5) Uani 1 1 d . . . Sr1 Sr 0.26757(4) 0.059218(10) 0.50836(3) 0.01648(10) Uani 1 1 d . . . H1W H -0.151(9) 0.043(2) 0.627(6) 0.041(14) Uiso 1 1 d . . . H2W H -0.002(9) 0.0137(19) 0.721(6) 0.055(15) Uiso 1 1 d . . . H1C H 0.687(12) 0.045(3) 0.016(7) 0.09(2) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0205(14) 0.0195(14) 0.0289(16) -0.0010(12) 0.0049(12) -0.0027(11) C2 0.0348(19) 0.0271(18) 0.060(3) 0.0005(17) 0.0303(19) -0.0004(15) C3 0.0331(19) 0.0272(18) 0.068(3) 0.0047(18) 0.029(2) -0.0035(15) C4 0.0277(16) 0.0198(14) 0.0232(15) 0.0059(12) 0.0040(12) -0.0019(12) C5 0.045(2) 0.0285(18) 0.052(2) -0.0040(17) 0.032(2) -0.0047(16) C6 0.0377(19) 0.0275(18) 0.051(2) -0.0034(16) 0.0307(18) -0.0048(15) C7 0.0232(15) 0.0214(15) 0.0193(15) 0.0013(11) 0.0070(12) -0.0021(11) C8 0.0330(17) 0.0221(15) 0.0211(15) 0.0074(12) -0.0052(13) -0.0039(13) C9 0.0250(15) 0.0215(14) 0.0143(13) 0.0030(11) 0.0081(11) 0.0013(11) C10 0.0282(15) 0.0195(14) 0.0135(13) -0.0005(10) 0.0047(11) -0.0037(12) C11 0.0312(17) 0.0279(17) 0.0210(15) 0.0034(13) 0.0097(13) 0.0063(13) C12 0.0213(14) 0.0196(14) 0.0186(14) -0.0004(11) 0.0083(11) -0.0006(11) C13 0.0392(18) 0.0254(16) 0.0147(14) -0.0041(12) 0.0117(13) -0.0119(13) N1 0.0298(14) 0.0197(13) 0.0162(12) 0.0053(10) 0.0037(11) 0.0015(10) N2 0.0311(14) 0.0268(14) 0.0201(13) 0.0055(11) 0.0120(11) 0.0088(11) O1 0.0323(14) 0.0328(14) 0.0517(17) -0.0154(12) 0.0248(13) -0.0140(11) O2 0.0280(12) 0.0230(11) 0.0328(13) -0.0006(10) 0.0155(10) 0.0005(9) O3 0.0301(12) 0.0244(11) 0.0174(11) 0.0047(9) 0.0075(9) 0.0068(9) O4 0.0270(12) 0.0359(13) 0.0243(12) 0.0032(10) 0.0151(10) 0.0056(10) O5 0.0346(14) 0.0444(15) 0.0231(12) 0.0022(11) 0.0166(11) -0.0032(11) O6 0.0537(17) 0.0454(16) 0.0143(11) 0.0031(10) 0.0091(11) -0.0020(13) O1W 0.0246(12) 0.0283(13) 0.0242(12) 0.0018(10) 0.0069(10) -0.0006(10) Sr1 0.01793(15) 0.01794(15) 0.01526(15) 0.00275(10) 0.00729(10) 0.00218(10) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 C2 1.379(5) . ? C1 C6 1.384(5) . ? C1 C7 1.515(4) . ? C2 C3 1.383(5) . ? C2 H2 0.9300 . ? C3 C4 1.379(5) . ? C3 H3 0.9300 . ? C4 C5 1.388(5) . ? C4 C8 1.505(4) . ? C5 C6 1.373(5) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 O1 1.248(4) . ? C7 O2 1.257(4) . ? C8 N1 1.480(4) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N2 1.367(4) . ? C9 C10 1.381(4) . ? C9 C12 1.488(4) . ? C10 N1 1.379(4) . ? C10 C13 1.485(4) . ? C11 N2 1.315(4) . ? C11 N1 1.346(4) . ? C11 H11 0.9300 . ? C12 O3 1.237(4) . ? C12 O4 1.280(4) . ? C13 O6 1.224(4) . ? C13 O5 1.290(5) . ? N2 Sr1 2.644(3) . ? O1 Sr1 2.475(2) 4_665 ? O2 Sr1 2.530(2) 4_565 ? O3 Sr1 2.552(2) 3_656 ? O3 Sr1 2.734(2) . ? O4 H1C 1.41(7) . ? O5 H1C 1.04(7) . ? O6 Sr1 2.583(3) 1_554 ? O1W Sr1 2.651(3) 3_556 ? O1W Sr1 2.684(2) . ? O1W H1W 0.72(5) . ? O1W H2W 0.89(6) . ? Sr1 O1 2.475(2) 4_566 ? Sr1 O2 2.530(2) 4_666 ? Sr1 O3 2.552(2) 3_656 ? Sr1 O6 2.583(3) 1_556 ? Sr1 O1W 2.651(3) 3_556 ? Sr1 Sr1 4.1940(5) 3_656 ? Sr1 Sr1 4.4257(6) 3_556 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 118.9(3) . . ? C2 C1 C7 120.8(3) . . ? C6 C1 C7 120.1(3) . . ? C1 C2 C3 120.5(3) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 120.8(3) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 118.4(3) . . ? C3 C4 C8 121.0(3) . . ? C5 C4 C8 120.6(3) . . ? C6 C5 C4 120.9(3) . . ? C6 C5 H5 119.5 . . ? C4 C5 H5 119.5 . . ? C5 C6 C1 120.5(3) . . ? C5 C6 H6 119.8 . . ? C1 C6 H6 119.8 . . ? O1 C7 O2 124.8(3) . . ? O1 C7 C1 117.2(3) . . ? O2 C7 C1 118.0(3) . . ? N1 C8 C4 111.6(3) . . ? N1 C8 H8A 109.3 . . ? C4 C8 H8A 109.3 . . ? N1 C8 H8B 109.3 . . ? C4 C8 H8B 109.3 . . ? H8A C8 H8B 108.0 . . ? N2 C9 C10 110.5(3) . . ? N2 C9 C12 117.8(3) . . ? C10 C9 C12 131.6(3) . . ? N1 C10 C9 105.0(3) . . ? N1 C10 C13 124.2(3) . . ? C9 C10 C13 130.7(3) . . ? N2 C11 N1 112.7(3) . . ? N2 C11 H11 123.6 . . ? N1 C11 H11 123.6 . . ? O3 C12 O4 124.0(3) . . ? O3 C12 C9 118.2(3) . . ? O4 C12 C9 117.8(3) . . ? O6 C13 O5 122.8(3) . . ? O6 C13 C10 120.6(3) . . ? O5 C13 C10 116.6(3) . . ? C11 N1 C10 106.9(3) . . ? C11 N1 C8 122.8(3) . . ? C10 N1 C8 130.3(3) . . ? C11 N2 C9 104.9(3) . . ? C11 N2 Sr1 134.6(2) . . ? C9 N2 Sr1 120.5(2) . . ? C7 O1 Sr1 142.1(2) . 4_665 ? C7 O2 Sr1 142.1(2) . 4_565 ? C12 O3 Sr1 133.6(2) . 3_656 ? C12 O3 Sr1 121.40(19) . . ? Sr1 O3 Sr1 104.97(8) 3_656 . ? C12 O4 H1C 116(3) . . ? C13 O5 H1C 120(4) . . ? C13 O6 Sr1 132.0(3) . 1_554 ? Sr1 O1W Sr1 112.12(9) 3_556 . ? Sr1 O1W H1W 112(4) 3_556 . ? Sr1 O1W H1W 107(4) . . ? Sr1 O1W H2W 106(3) 3_556 . ? Sr1 O1W H2W 108(3) . . ? H1W O1W H2W 111(5) . . ? O1 Sr1 O2 107.30(8) 4_566 4_666 ? O1 Sr1 O3 148.70(8) 4_566 3_656 ? O2 Sr1 O3 94.02(8) 4_666 3_656 ? O1 Sr1 O6 80.27(10) 4_566 1_556 ? O2 Sr1 O6 73.88(9) 4_666 1_556 ? O3 Sr1 O6 84.13(8) 3_656 1_556 ? O1 Sr1 N2 72.79(9) 4_566 . ? O2 Sr1 N2 83.14(9) 4_666 . ? O3 Sr1 N2 133.82(8) 3_656 . ? O6 Sr1 N2 137.28(10) 1_556 . ? O1 Sr1 O1W 103.23(9) 4_566 3_556 ? O2 Sr1 O1W 139.84(8) 4_666 3_556 ? O3 Sr1 O1W 71.27(8) 3_656 3_556 ? O6 Sr1 O1W 137.60(8) 1_556 3_556 ? N2 Sr1 O1W 81.60(9) . 3_556 ? O1 Sr1 O1W 74.11(8) 4_566 . ? O2 Sr1 O1W 145.91(8) 4_666 . ? O3 Sr1 O1W 75.42(8) 3_656 . ? O6 Sr1 O1W 72.85(9) 1_556 . ? N2 Sr1 O1W 127.55(9) . . ? O1W Sr1 O1W 67.88(9) 3_556 . ? O1 Sr1 O3 133.45(8) 4_566 . ? O2 Sr1 O3 69.86(7) 4_666 . ? O3 Sr1 O3 75.03(8) 3_656 . ? O6 Sr1 O3 136.29(8) 1_556 . ? N2 Sr1 O3 60.68(7) . . ? O1W Sr1 O3 70.25(7) 3_556 . ? O1W Sr1 O3 134.49(8) . . ? O1 Sr1 Sr1 165.51(7) 4_566 3_656 ? O2 Sr1 Sr1 79.53(5) 4_666 3_656 ? O3 Sr1 Sr1 39.02(5) 3_656 3_656 ? O6 Sr1 Sr1 114.14(7) 1_556 3_656 ? N2 Sr1 Sr1 95.87(6) . 3_656 ? O1W Sr1 Sr1 65.44(6) 3_556 3_656 ? O1W Sr1 Sr1 107.67(6) . 3_656 ? O3 Sr1 Sr1 36.01(5) . 3_656 ? O1 Sr1 Sr1 88.34(6) 4_566 3_556 ? O2 Sr1 Sr1 163.73(6) 4_666 3_556 ? O3 Sr1 Sr1 69.82(6) 3_656 3_556 ? O6 Sr1 Sr1 105.28(6) 1_556 3_556 ? N2 Sr1 Sr1 106.39(7) . 3_556 ? O1W Sr1 Sr1 34.18(5) 3_556 3_556 ? O1W Sr1 Sr1 33.70(6) . 3_556 ? O3 Sr1 Sr1 102.86(5) . 3_556 ? Sr1 Sr1 Sr1 86.283(11) 3_656 3_556 ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 30.61 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.160 _refine_diff_density_min -1.192 _refine_diff_density_rms 0.194 _database_code_depnum_ccdc_archive 'CCDC 943378' ####################################################################### # # 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_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H28 Cd2 N4 O18, 3(C3 H7 N O), 2(H2 O), O' _chemical_formula_sum 'C35 H53 Cd2 N7 O24' _chemical_formula_weight 1180.64 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' 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/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.775(4) _cell_length_b 11.423(2) _cell_length_c 22.206(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.663(6) _cell_angle_gamma 90.00 _cell_volume 4762.1(17) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 30.70 _exptl_crystal_description rectangular _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.647 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2400 _exptl_absorpt_coefficient_mu 0.984 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 0.821 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 135468 _diffrn_reflns_av_R_equivalents 0.0799 _diffrn_reflns_av_unetI/netI 0.0462 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9310 _reflns_number_gt 6945 _reflns_threshold_expression >2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1999)' _computing_publication_material WinGX _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^ > 2\s(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. All non-hydrogen atoms were refined with anisotropic displacement parameters. The C-bound H atoms were introduced at calculated positions; all were treated as riding atoms with an isotropic displacement parameter equal to 1.2 times that of the parent atom. The H atoms bound to O9W could not be found. Other O-bound hydrogen atoms were located on a Fourier-difference map. Five restraints were used to maintain chemically sensible bond lengths for oxygen-hydrogen bonds. This complex was weakly diffracting and as such the data was omitted above the two-theta angle of 52 degrees to provide a reasonable completeness for the data. ; _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^)+(0.0294P)^2^+15.8007P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9310 _refine_ls_number_parameters 697 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.0925 _refine_ls_wR_factor_gt 0.0841 _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.000 _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 C1 C -0.14073(18) 0.9537(3) 0.3080(2) 0.0129(10) Uani 1 1 d . . . C2 C -0.06914(19) 0.9471(3) 0.3237(2) 0.0148(11) Uani 1 1 d . . . H2 H -0.0500 1.0013 0.3507 0.018 Uiso 1 1 calc R . . C3 C -0.02588(19) 0.8614(3) 0.3001(2) 0.0182(11) Uani 1 1 d . . . H3 H 0.0222 0.8593 0.3105 0.022 Uiso 1 1 calc R . . C4 C -0.05374(18) 0.7783(3) 0.2610(2) 0.0129(10) Uani 1 1 d . . . C5 C -0.1258(2) 0.7820(4) 0.2466(2) 0.0217(12) Uani 1 1 d . . . H5 H -0.1454 0.7254 0.2213 0.026 Uiso 1 1 calc R . . C6 C -0.1687(2) 0.8698(4) 0.2697(2) 0.0232(12) Uani 1 1 d . . . H6 H -0.2168 0.8721 0.2593 0.028 Uiso 1 1 calc R . . C7 C -0.18526(19) 1.0531(3) 0.3310(2) 0.0150(11) Uani 1 1 d . . . C8 C -0.00644(18) 0.6855(3) 0.2339(2) 0.0147(11) Uani 1 1 d . . . H8A H -0.0356 0.6219 0.2184 0.018 Uiso 1 1 calc R . . H8B H 0.0199 0.7186 0.2007 0.018 Uiso 1 1 calc R . . C9 C 0.09275(18) 0.5726(3) 0.3624(2) 0.0157(11) Uani 1 1 d . . . C10 C 0.03005(18) 0.5713(3) 0.3288(2) 0.0122(10) Uani 1 1 d . . . C11 C 0.11178(18) 0.6780(3) 0.2846(2) 0.0140(11) Uani 1 1 d . . . H11 H 0.1338 0.7265 0.2568 0.017 Uiso 1 1 calc R . . C12 C 0.1113(2) 0.5233(4) 0.4219(2) 0.0216(12) Uani 1 1 d . . . C13 C -0.03827(19) 0.5077(3) 0.3386(2) 0.0193(12) Uani 1 1 d . . . C14 C -0.63290(18) 0.9488(3) 0.3020(2) 0.0134(10) Uani 1 1 d . . . C15 C -0.56868(18) 0.9744(3) 0.3308(2) 0.0165(11) Uani 1 1 d . . . H15 H -0.5537 0.9292 0.3634 0.020 Uiso 1 1 calc R . . C16 C -0.52670(19) 1.0665(3) 0.3115(2) 0.0175(11) Uani 1 1 d . . . H16 H -0.4838 1.0824 0.3312 0.021 Uiso 1 1 calc R . . C17 C -0.54817(18) 1.1350(3) 0.2633(2) 0.0138(11) Uani 1 1 d . . . C18 C -0.61277(19) 1.1107(3) 0.2348(2) 0.0166(11) Uani 1 1 d . . . H18 H -0.6280 1.1569 0.2027 0.020 Uiso 1 1 calc R . . C19 C -0.65464(19) 1.0184(3) 0.2537(2) 0.0185(11) Uani 1 1 d . . . H19 H -0.6976 1.0028 0.2340 0.022 Uiso 1 1 calc R . . C20 C -0.67595(18) 0.8461(3) 0.3232(2) 0.0169(11) Uani 1 1 d . . . C21 C -0.50211(19) 1.2327(3) 0.2394(2) 0.0150(10) Uani 1 1 d . . . H21A H -0.4752 1.2044 0.2053 0.018 Uiso 1 1 calc R . . H21B H -0.5322 1.2966 0.2256 0.018 Uiso 1 1 calc R . . C22 C -0.40443(18) 1.3476(3) 0.3684(2) 0.0132(11) Uani 1 1 d . . . C23 C -0.46642(18) 1.3470(3) 0.3345(2) 0.0135(11) Uani 1 1 d . . . C24 C -0.38567(17) 1.2360(3) 0.2922(2) 0.0128(10) Uani 1 1 d . . . H24 H -0.3640 1.1850 0.2653 0.015 Uiso 1 1 calc R . . C25 C -0.38439(19) 1.4030(3) 0.4257(2) 0.0187(11) Uani 1 1 d . . . C26 C -0.53572(19) 1.4081(3) 0.3442(2) 0.0178(12) Uani 1 1 d . . . C27 C 0.1308(3) 0.1933(5) 0.4102(3) 0.0373(15) Uani 1 1 d . . . C28 C 0.2491(3) 0.2796(5) 0.4133(3) 0.062(2) Uani 1 1 d . . . H28A H 0.2964 0.2557 0.4030 0.093 Uiso 1 1 calc R . . H28B H 0.2476 0.2984 0.4554 0.093 Uiso 1 1 calc R . . H28C H 0.2359 0.3473 0.3901 0.093 Uiso 1 1 calc R . . C29 C 0.2300(3) 0.0759(5) 0.3795(3) 0.075(2) Uani 1 1 d . . . H29A H 0.2804 0.0864 0.3749 0.113 Uiso 1 1 calc R . . H29B H 0.2091 0.0546 0.3414 0.113 Uiso 1 1 calc R . . H29C H 0.2215 0.0150 0.4083 0.113 Uiso 1 1 calc R . . C30 C -0.1921(3) 0.8677(4) 0.4486(2) 0.0266(13) Uani 1 1 d . . . C31 C -0.0918(3) 0.7375(5) 0.4370(3) 0.0553(19) Uani 1 1 d . . . H31A H -0.0840 0.6566 0.4274 0.083 Uiso 1 1 calc R . . H31B H -0.0723 0.7540 0.4762 0.083 Uiso 1 1 calc R . . H31C H -0.0689 0.7859 0.4077 0.083 Uiso 1 1 calc R . . C32 C -0.2149(4) 0.6701(5) 0.4165(3) 0.065(2) Uani 1 1 d . . . H32A H -0.1881 0.5997 0.4100 0.097 Uiso 1 1 calc R . . H32B H -0.2379 0.6932 0.3796 0.097 Uiso 1 1 calc R . . H32C H -0.2502 0.6560 0.4466 0.097 Uiso 1 1 calc R . . C33 C -0.4485(3) 1.1795(4) 0.5058(3) 0.0321(16) Uani 1 1 d . . . C34 C -0.5388(4) 1.2503(6) 0.5741(3) 0.071(2) Uani 1 1 d . . . H34A H -0.5899 1.2527 0.5755 0.107 Uiso 1 1 calc R . . H34B H -0.5203 1.3286 0.5755 0.107 Uiso 1 1 calc R . . H34C H -0.5208 1.2068 0.6080 0.107 Uiso 1 1 calc R . . C35 C -0.5721(2) 1.1592(6) 0.4763(3) 0.0560(19) Uani 1 1 d . . . H35A H -0.6180 1.1757 0.4929 0.084 Uiso 1 1 calc R . . H35B H -0.5682 1.0769 0.4684 0.084 Uiso 1 1 calc R . . H35C H -0.5666 1.2020 0.4394 0.084 Uiso 1 1 calc R . . N1 N 0.04373(14) 0.6401(3) 0.27959(17) 0.0124(9) Uani 1 1 d . . . N2 N 0.14264(15) 0.6379(3) 0.33342(17) 0.0140(9) Uani 1 1 d . . . N3 N -0.45288(14) 1.2754(3) 0.28604(16) 0.0118(8) Uani 1 1 d . . . N4 N -0.35451(15) 1.2783(3) 0.34052(17) 0.0123(9) Uani 1 1 d . . . N5 N 0.1987(2) 0.1834(3) 0.4002(2) 0.0393(12) Uani 1 1 d . . . N6 N -0.1679(2) 0.7615(3) 0.4366(2) 0.0363(11) Uani 1 1 d . . . N7 N -0.5169(2) 1.1941(3) 0.5188(2) 0.0308(11) Uani 1 1 d . . . O1 O -0.24677(13) 1.0693(2) 0.31016(14) 0.0189(7) Uani 1 1 d . . . O2 O -0.15764(13) 1.1208(2) 0.37008(14) 0.0186(8) Uani 1 1 d . . . O3 O 0.17167(14) 0.5415(3) 0.44301(15) 0.0269(8) Uani 1 1 d . . . O4 O 0.06360(14) 0.4647(3) 0.45055(16) 0.0315(9) Uani 1 1 d . . . O5 O -0.04263(14) 0.4485(3) 0.38713(17) 0.0284(9) Uani 1 1 d D . . O6 O -0.08597(14) 0.5138(3) 0.30000(15) 0.0243(8) Uani 1 1 d . . . O7 O -0.73706(12) 0.8283(2) 0.30134(14) 0.0166(7) Uani 1 1 d . . . O8 O -0.64800(13) 0.7797(2) 0.36194(14) 0.0203(8) Uani 1 1 d . . . O9 O -0.32296(13) 1.3900(2) 0.44581(14) 0.0199(8) Uani 1 1 d . . . O10 O -0.43217(14) 1.4614(3) 0.45427(15) 0.0294(9) Uani 1 1 d . . . O11 O -0.54057(14) 1.4669(3) 0.39273(17) 0.0319(9) Uani 1 1 d D . . O12 O -0.58313(14) 1.4001(3) 0.30604(15) 0.0289(9) Uani 1 1 d . . . O13 O 0.08633(18) 0.1153(3) 0.40126(18) 0.0440(10) Uani 1 1 d . . . O14 O -0.25519(17) 0.8971(3) 0.44736(17) 0.0350(9) Uani 1 1 d . . . O15 O -0.42664(16) 1.1352(4) 0.4595(2) 0.0429(11) Uani 1 1 d . . . O1W O -0.19968(17) 1.3648(3) 0.30581(19) 0.0214(9) Uani 1 1 d . . . O2W O -0.16614(17) 1.3581(3) 0.4389(2) 0.0266(11) Uani 1 1 d . . . O3W O -0.28663(16) 1.1269(3) 0.45577(15) 0.0198(8) Uani 1 1 d . . . O4W O 0.29750(15) 0.5361(3) 0.30227(19) 0.0248(10) Uani 1 1 d D . . O5W O 0.32432(16) 0.5412(3) 0.4339(2) 0.0224(10) Uani 1 1 d . . . O6W O 0.21978(18) 0.7930(3) 0.44233(18) 0.0382(11) Uani 1 1 d D . . O7W O -0.0450(3) 1.1377(6) 0.4552(2) 0.081(2) Uani 1 1 d . . . O8W O 0.08709(18) 0.8718(4) 0.4300(2) 0.0413(11) Uani 1 1 d D . . O9W O -0.6491(4) 1.1194(6) 0.6561(4) 0.151(3) Uani 1 1 d . . . Cd1 Cd -0.245357(12) 1.25534(2) 0.383229(15) 0.01233(10) Uani 1 1 d . . . Cd2 Cd 0.254512(13) 0.65819(2) 0.374742(15) 0.01282(10) Uani 1 1 d . . . H1D H 0.117(2) 0.279(5) 0.422(2) 0.042(14) Uiso 1 1 d . . . H2D H -0.153(2) 0.924(4) 0.4576(19) 0.020(11) Uiso 1 1 d . . . H3D H -0.415(2) 1.204(4) 0.540(2) 0.023(12) Uiso 1 1 d . . . H1W H -0.220(3) 1.364(5) 0.275(3) 0.05(2) Uiso 1 1 d . . . H2W H -0.169(3) 1.402(4) 0.306(2) 0.030(15) Uiso 1 1 d . . . H3W H -0.129(3) 1.386(4) 0.428(2) 0.035(15) Uiso 1 1 d . . . H4W H -0.169(3) 1.381(5) 0.470(3) 0.03(2) Uiso 1 1 d . . . H5W H -0.272(3) 1.049(6) 0.451(3) 0.08(2) Uiso 1 1 d . . . H6W H -0.327(3) 1.131(4) 0.456(2) 0.038(16) Uiso 1 1 d . . . H7W H 0.283(2) 0.540(4) 0.267(2) 0.019(15) Uiso 1 1 d . . . H8W H 0.3377(17) 0.489(3) 0.305(2) 0.038(14) Uiso 1 1 d D . . H9W H 0.361(3) 0.521(5) 0.424(2) 0.042(17) Uiso 1 1 d . . . H10W H 0.328(3) 0.571(6) 0.464(3) 0.06(3) Uiso 1 1 d . . . H11W H 0.241(3) 0.817(6) 0.4789(18) 0.09(3) Uiso 1 1 d D . . H12W H 0.179(3) 0.815(4) 0.439(2) 0.038(15) Uiso 1 1 d . . . H13W H -0.073(4) 1.153(7) 0.435(4) 0.08(3) Uiso 1 1 d . . . H14W H -0.010(3) 1.139(5) 0.437(3) 0.06(2) Uiso 1 1 d . . . H15W H 0.086(5) 0.947(4) 0.410(4) 0.17(5) Uiso 1 1 d D . . H16W H 0.073(3) 0.861(5) 0.469(3) 0.05(2) Uiso 1 1 d . . . H1C H 0.002(2) 0.448(6) 0.411(3) 0.10(2) Uiso 1 1 d D . . H2C H -0.499(3) 1.473(7) 0.419(3) 0.12(3) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0159(16) 0.0106(17) 0.012(4) 0.0047(17) 0.0016(17) 0.0015(13) C2 0.0192(18) 0.0120(18) 0.013(4) -0.0018(17) -0.0004(17) -0.0022(14) C3 0.0131(16) 0.0141(18) 0.027(4) 0.0031(18) 0.0009(17) 0.0007(13) C4 0.0163(17) 0.0154(18) 0.007(3) 0.0046(17) 0.0024(17) 0.0030(13) C5 0.0199(19) 0.025(2) 0.020(4) -0.010(2) -0.0046(19) 0.0050(16) C6 0.0147(18) 0.029(2) 0.026(4) -0.003(2) -0.0063(18) 0.0077(15) C7 0.0156(17) 0.0135(18) 0.016(4) 0.0049(18) 0.0046(17) 0.0028(14) C8 0.0143(17) 0.0177(19) 0.012(4) -0.0014(18) -0.0019(17) 0.0033(14) C9 0.0130(16) 0.0155(18) 0.019(4) 0.0011(19) 0.0000(17) 0.0033(14) C10 0.0142(16) 0.0133(17) 0.009(4) 0.0028(18) -0.0002(16) 0.0006(13) C11 0.0131(16) 0.0113(17) 0.018(4) -0.0003(18) 0.0038(17) 0.0013(13) C12 0.0154(18) 0.025(2) 0.024(4) 0.006(2) -0.0005(19) 0.0009(15) C13 0.0155(18) 0.019(2) 0.024(4) 0.000(2) 0.0038(19) -0.0014(14) C14 0.0136(16) 0.0116(17) 0.015(4) -0.0030(17) 0.0036(17) -0.0008(13) C15 0.0155(17) 0.0177(19) 0.016(4) 0.0020(18) -0.0013(17) 0.0008(14) C16 0.0142(17) 0.021(2) 0.017(4) -0.001(2) -0.0030(17) -0.0030(15) C17 0.0122(16) 0.0161(18) 0.013(4) -0.0026(18) 0.0020(17) 0.0011(13) C18 0.0171(17) 0.0206(19) 0.012(4) 0.0034(19) -0.0033(17) -0.0004(14) C19 0.0136(17) 0.020(2) 0.022(4) 0.000(2) -0.0043(18) -0.0040(14) C20 0.0149(17) 0.0124(18) 0.023(4) -0.0033(18) 0.0015(17) 0.0012(14) C21 0.0171(17) 0.0203(19) 0.008(4) -0.0014(18) -0.0023(17) -0.0023(14) C22 0.0118(16) 0.0145(18) 0.013(4) -0.0028(18) 0.0004(16) -0.0002(13) C23 0.0120(16) 0.0165(18) 0.012(4) 0.0021(18) 0.0020(16) 0.0011(13) C24 0.0093(15) 0.0144(17) 0.015(4) -0.0008(18) 0.0011(16) -0.0029(13) C25 0.0177(18) 0.021(2) 0.017(4) -0.003(2) -0.0008(18) 0.0042(15) C26 0.0125(17) 0.022(2) 0.018(4) -0.004(2) -0.0018(18) 0.0036(14) C27 0.037(3) 0.044(3) 0.030(5) -0.001(3) -0.004(2) 0.021(2) C28 0.051(3) 0.040(3) 0.095(6) 0.009(3) -0.001(3) 0.011(3) C29 0.072(4) 0.042(3) 0.113(7) 0.006(4) 0.058(4) 0.032(3) C30 0.044(3) 0.021(2) 0.016(4) 0.007(2) 0.004(2) 0.0012(19) C31 0.072(4) 0.057(4) 0.038(5) 0.028(3) 0.019(3) 0.037(3) C32 0.096(5) 0.024(3) 0.073(6) -0.002(3) -0.002(4) 0.002(3) C33 0.031(2) 0.031(3) 0.034(6) 0.013(3) -0.016(3) -0.008(2) C34 0.107(5) 0.064(4) 0.043(6) -0.012(4) -0.004(4) 0.054(4) C35 0.024(2) 0.094(5) 0.050(5) -0.006(4) 0.002(3) -0.011(3) N1 0.0111(14) 0.0138(15) 0.012(3) -0.0016(15) -0.0002(14) 0.0014(11) N2 0.0109(14) 0.0161(16) 0.015(3) -0.0041(15) 0.0020(15) 0.0016(11) N3 0.0105(13) 0.0153(15) 0.010(3) -0.0023(15) -0.0013(13) -0.0017(11) N4 0.0115(14) 0.0150(15) 0.011(3) 0.0020(14) 0.0016(14) -0.0005(11) N5 0.041(2) 0.032(2) 0.046(4) 0.010(2) 0.013(2) 0.0204(18) N6 0.059(3) 0.028(2) 0.023(3) 0.007(2) 0.008(2) 0.0133(19) N7 0.038(2) 0.035(2) 0.019(4) 0.001(2) -0.0002(19) 0.0021(17) O1 0.0152(12) 0.0215(14) 0.020(2) -0.0009(13) -0.0035(12) 0.0069(10) O2 0.0157(12) 0.0163(13) 0.024(3) -0.0053(13) -0.0024(12) 0.0030(10) O3 0.0145(13) 0.0421(19) 0.024(3) 0.0104(16) -0.0004(13) 0.0014(12) O4 0.0174(14) 0.049(2) 0.028(3) 0.0234(17) 0.0018(14) -0.0032(13) O5 0.0173(14) 0.0361(18) 0.032(3) 0.0162(18) -0.0026(14) -0.0065(12) O6 0.0168(13) 0.0297(16) 0.026(3) 0.0014(15) -0.0050(14) -0.0086(11) O7 0.0127(12) 0.0181(13) 0.019(2) 0.0009(13) -0.0032(12) -0.0029(10) O8 0.0176(13) 0.0187(14) 0.025(3) 0.0052(13) -0.0045(13) -0.0021(10) O9 0.0147(13) 0.0251(15) 0.020(3) -0.0078(14) -0.0057(12) 0.0050(11) O10 0.0213(14) 0.0457(19) 0.021(3) -0.0171(16) -0.0069(14) 0.0158(13) O11 0.0187(14) 0.052(2) 0.025(3) -0.0205(19) -0.0099(15) 0.0159(14) O12 0.0179(14) 0.0412(19) 0.027(3) -0.0109(16) -0.0087(14) 0.0099(12) O13 0.0369(19) 0.053(2) 0.042(3) -0.002(2) -0.0014(18) 0.0143(17) O14 0.0404(18) 0.0194(16) 0.045(3) 0.0026(16) -0.0009(17) 0.0040(13) O15 0.0218(16) 0.074(3) 0.033(4) 0.010(2) 0.0069(17) -0.0058(17) O1W 0.0152(14) 0.0279(17) 0.021(3) 0.0032(16) -0.0036(15) -0.0099(12) O2W 0.0229(16) 0.038(2) 0.019(4) -0.011(2) 0.0054(16) -0.0163(13) O3W 0.0160(14) 0.0197(15) 0.024(3) 0.0004(14) 0.0025(14) -0.0002(11) O4W 0.0240(15) 0.0356(18) 0.014(3) -0.0086(16) -0.0085(16) 0.0164(13) O5W 0.0152(15) 0.0293(18) 0.023(3) 0.0015(18) 0.0006(15) 0.0074(12) O6W 0.0285(18) 0.058(2) 0.028(3) -0.025(2) -0.0080(17) 0.0207(16) O7W 0.030(2) 0.187(6) 0.026(4) -0.018(3) -0.010(2) 0.033(3) O8W 0.0289(17) 0.065(3) 0.030(4) -0.013(2) -0.0025(19) 0.0142(17) O9W 0.143(6) 0.118(6) 0.191(8) 0.000(5) 0.011(5) -0.035(5) Cd1 0.00833(11) 0.01397(13) 0.0147(3) -0.00096(13) -0.00099(11) 0.00086(10) Cd2 0.00832(11) 0.01672(14) 0.0134(3) -0.00060(13) -0.00046(11) 0.00063(10) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 C1 C6 1.380(6) . ? C1 C2 1.387(5) . ? C1 C7 1.504(5) . ? C2 C3 1.380(5) . ? C2 H2 0.9300 . ? C3 C4 1.385(6) . ? C3 H3 0.9300 . ? C4 C5 1.386(5) . ? C4 C8 1.512(5) . ? C5 C6 1.389(6) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 O1 1.253(4) . ? C7 O2 1.268(5) . ? C8 N1 1.470(5) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 N2 1.365(5) . ? C9 C10 1.387(5) . ? C9 C12 1.474(6) . ? C10 N1 1.372(5) . ? C10 C13 1.492(5) . ? C11 N2 1.307(5) . ? C11 N1 1.352(4) . ? C11 H11 0.9300 . ? C12 O3 1.240(5) . ? C12 O4 1.291(5) . ? C13 O6 1.234(5) . ? C13 O5 1.276(5) . ? C14 C15 1.389(5) . ? C14 C19 1.392(6) . ? C14 C20 1.504(5) . ? C15 C16 1.386(5) . ? C15 H15 0.9300 . ? C16 C17 1.383(6) . ? C16 H16 0.9300 . ? C17 C18 1.390(5) . ? C17 C21 1.512(5) . ? C18 C19 1.383(5) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 O8 1.257(5) . ? C20 O7 1.257(4) . ? C21 N3 1.464(5) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C23 1.379(5) . ? C22 N4 1.379(5) . ? C22 C25 1.465(6) . ? C23 N3 1.378(5) . ? C23 C26 1.494(5) . ? C24 N4 1.310(5) . ? C24 N3 1.345(4) . ? C24 H24 0.9300 . ? C25 O9 1.241(4) . ? C25 O10 1.291(5) . ? C26 O12 1.225(5) . ? C26 O11 1.274(5) . ? C27 O13 1.236(6) . ? C27 N5 1.302(6) . ? C27 H1D 1.05(5) . ? C28 N5 1.476(7) . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 N5 1.439(6) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 O14 1.232(5) . ? C30 N6 1.324(6) . ? C30 H2D 0.99(4) . ? C31 N6 1.454(7) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 N6 1.435(7) . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 O15 1.222(7) . ? C33 N7 1.330(6) . ? C33 H3D 1.01(5) . ? C34 N7 1.450(7) . ? C34 H34A 0.9600 . ? C34 H34B 0.9600 . ? C34 H34C 0.9600 . ? C35 N7 1.449(6) . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? N2 Cd2 2.294(3) . ? N4 Cd1 2.263(3) . ? O2 Cd1 2.273(2) . ? O3 Cd2 2.559(3) . ? O4 H1C 1.47(2) . ? O5 H1C 0.98(2) . ? O7 Cd2 2.542(3) 1_455 ? O8 Cd2 2.317(3) 1_455 ? O9 Cd1 2.543(3) . ? O10 H2C 1.48(3) . ? O11 H2C 0.97(2) . ? O1W Cd1 2.300(4) . ? O1W H1W 0.78(6) . ? O1W H2W 0.72(5) . ? O2W Cd1 2.252(4) . ? O2W H3W 0.81(5) . ? O2W H4W 0.74(6) . ? O3W Cd1 2.319(3) . ? O3W H5W 0.93(7) . ? O3W H6W 0.76(5) . ? O4W Cd2 2.284(4) . ? O4W H7W 0.83(5) . ? O4W H8W 0.931(19) . ? O5W Cd2 2.279(3) . ? O5W H9W 0.76(6) . ? O5W H10W 0.75(7) . ? O6W Cd2 2.252(3) . ? O6W H11W 0.94(2) . ? O6W H12W 0.80(5) . ? O7W H13W 0.71(7) . ? O7W H14W 0.77(6) . ? O8W H15W 0.97(2) . ? O8W H16W 0.93(7) . ? Cd2 O8 2.317(3) 1_655 ? Cd2 O7 2.542(3) 1_655 ? 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 C6 C1 C2 118.6(3) . . ? C6 C1 C7 121.7(3) . . ? C2 C1 C7 119.7(4) . . ? C3 C2 C1 121.0(4) . . ? C3 C2 H2 119.5 . . ? C1 C2 H2 119.5 . . ? C2 C3 C4 120.3(3) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C3 C4 C5 118.9(4) . . ? C3 C4 C8 120.7(3) . . ? C5 C4 C8 120.4(4) . . ? C4 C5 C6 120.4(4) . . ? C4 C5 H5 119.8 . . ? C6 C5 H5 119.8 . . ? C1 C6 C5 120.7(3) . . ? C1 C6 H6 119.7 . . ? C5 C6 H6 119.7 . . ? O1 C7 O2 122.0(3) . . ? O1 C7 C1 120.0(4) . . ? O2 C7 C1 118.0(3) . . ? N1 C8 C4 110.4(3) . . ? N1 C8 H8A 109.6 . . ? C4 C8 H8A 109.6 . . ? N1 C8 H8B 109.6 . . ? C4 C8 H8B 109.6 . . ? H8A C8 H8B 108.1 . . ? N2 C9 C10 109.5(4) . . ? N2 C9 C12 118.4(3) . . ? C10 C9 C12 132.0(4) . . ? N1 C10 C9 104.9(3) . . ? N1 C10 C13 124.3(4) . . ? C9 C10 C13 130.7(4) . . ? N2 C11 N1 111.4(4) . . ? N2 C11 H11 124.3 . . ? N1 C11 H11 124.3 . . ? O3 C12 O4 122.5(4) . . ? O3 C12 C9 118.7(4) . . ? O4 C12 C9 118.8(3) . . ? O6 C13 O5 124.3(4) . . ? O6 C13 C10 119.3(4) . . ? O5 C13 C10 116.4(4) . . ? C15 C14 C19 118.7(3) . . ? C15 C14 C20 119.1(4) . . ? C19 C14 C20 122.2(3) . . ? C16 C15 C14 120.8(4) . . ? C16 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? C17 C16 C15 120.5(4) . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C16 C17 C18 119.0(4) . . ? C16 C17 C21 121.8(3) . . ? C18 C17 C21 119.2(4) . . ? C19 C18 C17 120.7(4) . . ? C19 C18 H18 119.7 . . ? C17 C18 H18 119.7 . . ? C18 C19 C14 120.4(4) . . ? C18 C19 H19 119.8 . . ? C14 C19 H19 119.8 . . ? O8 C20 O7 122.6(4) . . ? O8 C20 C14 117.6(3) . . ? O7 C20 C14 119.8(4) . . ? N3 C21 C17 110.9(4) . . ? N3 C21 H21A 109.5 . . ? C17 C21 H21A 109.5 . . ? N3 C21 H21B 109.5 . . ? C17 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? C23 C22 N4 109.0(4) . . ? C23 C22 C25 133.1(3) . . ? N4 C22 C25 117.9(3) . . ? N3 C23 C22 105.5(3) . . ? N3 C23 C26 124.0(4) . . ? C22 C23 C26 130.5(4) . . ? N4 C24 N3 111.7(3) . . ? N4 C24 H24 124.2 . . ? N3 C24 H24 124.2 . . ? O9 C25 O10 122.2(4) . . ? O9 C25 C22 119.3(4) . . ? O10 C25 C22 118.5(3) . . ? O12 C26 O11 124.5(4) . . ? O12 C26 C23 119.5(4) . . ? O11 C26 C23 116.0(4) . . ? O13 C27 N5 124.8(5) . . ? O13 C27 H1D 123(3) . . ? N5 C27 H1D 111(3) . . ? N5 C28 H28A 109.5 . . ? N5 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? N5 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N5 C29 H29A 109.5 . . ? N5 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? N5 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? O14 C30 N6 125.3(5) . . ? O14 C30 H2D 122(2) . . ? N6 C30 H2D 113(2) . . ? N6 C31 H31A 109.5 . . ? N6 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N6 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N6 C32 H32A 109.5 . . ? N6 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? N6 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? O15 C33 N7 124.7(5) . . ? O15 C33 H3D 122(3) . . ? N7 C33 H3D 113(3) . . ? N7 C34 H34A 109.5 . . ? N7 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? N7 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N7 C35 H35A 109.5 . . ? N7 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? N7 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C11 N1 C10 107.7(3) . . ? C11 N1 C8 122.7(3) . . ? C10 N1 C8 128.8(3) . . ? C11 N2 C9 106.4(3) . . ? C11 N2 Cd2 133.8(3) . . ? C9 N2 Cd2 119.8(3) . . ? C24 N3 C23 107.5(3) . . ? C24 N3 C21 123.0(3) . . ? C23 N3 C21 129.0(3) . . ? C24 N4 C22 106.3(3) . . ? C24 N4 Cd1 134.0(2) . . ? C22 N4 Cd1 119.7(3) . . ? C27 N5 C29 122.2(5) . . ? C27 N5 C28 121.8(5) . . ? C29 N5 C28 115.8(4) . . ? C30 N6 C32 121.2(5) . . ? C30 N6 C31 120.7(5) . . ? C32 N6 C31 117.8(5) . . ? C33 N7 C35 120.6(5) . . ? C33 N7 C34 121.6(5) . . ? C35 N7 C34 117.8(5) . . ? C7 O2 Cd1 102.1(2) . . ? C12 O3 Cd2 115.0(3) . . ? C12 O4 H1C 109(3) . . ? C13 O5 H1C 113(4) . . ? C20 O7 Cd2 86.5(2) . 1_455 ? C20 O8 Cd2 97.0(2) . 1_455 ? C25 O9 Cd1 114.3(3) . . ? C25 O10 H2C 112(3) . . ? C26 O11 H2C 119(5) . . ? Cd1 O1W H1W 118(4) . . ? Cd1 O1W H2W 128(4) . . ? H1W O1W H2W 114(6) . . ? Cd1 O2W H3W 128(4) . . ? Cd1 O2W H4W 130(4) . . ? H3W O2W H4W 102(5) . . ? Cd1 O3W H5W 115(4) . . ? Cd1 O3W H6W 108(4) . . ? H5W O3W H6W 110(5) . . ? Cd2 O4W H7W 122(3) . . ? Cd2 O4W H8W 127(3) . . ? H7W O4W H8W 110(4) . . ? Cd2 O5W H9W 122(4) . . ? Cd2 O5W H10W 107(5) . . ? H9W O5W H10W 109(6) . . ? Cd2 O6W H11W 130(4) . . ? Cd2 O6W H12W 116(4) . . ? H11W O6W H12W 113(5) . . ? H13W O7W H14W 108(8) . . ? H15W O8W H16W 123(7) . . ? O2W Cd1 N4 139.32(12) . . ? O2W Cd1 O2 87.01(12) . . ? N4 Cd1 O2 132.70(11) . . ? O2W Cd1 O1W 82.94(16) . . ? N4 Cd1 O1W 88.14(12) . . ? O2 Cd1 O1W 89.67(11) . . ? O2W Cd1 O3W 99.94(14) . . ? N4 Cd1 O3W 93.22(11) . . ? O2 Cd1 O3W 84.84(11) . . ? O1W Cd1 O3W 173.64(11) . . ? O2W Cd1 O9 76.35(12) . . ? N4 Cd1 O9 68.72(11) . . ? O2 Cd1 O9 154.08(11) . . ? O1W Cd1 O9 107.50(11) . . ? O3W Cd1 O9 78.76(11) . . ? O6W Cd2 O5W 100.70(16) . . ? O6W Cd2 O4W 174.00(14) . . ? O5W Cd2 O4W 80.95(16) . . ? O6W Cd2 N2 93.72(12) . . ? O5W Cd2 N2 133.57(12) . . ? O4W Cd2 N2 89.18(12) . . ? O6W Cd2 O8 84.68(13) . 1_655 ? O5W Cd2 O8 88.41(11) . 1_655 ? O4W Cd2 O8 89.62(11) . 1_655 ? N2 Cd2 O8 137.09(11) . 1_655 ? O6W Cd2 O7 85.72(13) . 1_655 ? O5W Cd2 O7 141.12(10) . 1_655 ? O4W Cd2 O7 89.42(12) . 1_655 ? N2 Cd2 O7 83.36(10) . 1_655 ? O8 Cd2 O7 53.73(9) 1_655 1_655 ? O6W Cd2 O3 77.22(13) . . ? O5W Cd2 O3 72.68(11) . . ? O4W Cd2 O3 108.76(12) . . ? N2 Cd2 O3 67.93(11) . . ? O8 Cd2 O3 150.58(11) 1_655 . ? O7 Cd2 O3 145.15(8) 1_655 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 2.4(6) . . . . ? C7 C1 C2 C3 -175.6(4) . . . . ? C1 C2 C3 C4 -1.4(6) . . . . ? C2 C3 C4 C5 -0.7(6) . . . . ? C2 C3 C4 C8 178.9(4) . . . . ? C3 C4 C5 C6 1.9(7) . . . . ? C8 C4 C5 C6 -177.7(4) . . . . ? C2 C1 C6 C5 -1.2(7) . . . . ? C7 C1 C6 C5 176.8(4) . . . . ? C4 C5 C6 C1 -0.9(7) . . . . ? C6 C1 C7 O1 -8.4(6) . . . . ? C2 C1 C7 O1 169.6(4) . . . . ? C6 C1 C7 O2 174.0(4) . . . . ? C2 C1 C7 O2 -8.1(6) . . . . ? C3 C4 C8 N1 41.6(5) . . . . ? C5 C4 C8 N1 -138.8(4) . . . . ? N2 C9 C10 N1 -1.3(4) . . . . ? C12 C9 C10 N1 175.0(4) . . . . ? N2 C9 C10 C13 175.9(4) . . . . ? C12 C9 C10 C13 -7.8(8) . . . . ? N2 C9 C12 O3 -1.0(6) . . . . ? C10 C9 C12 O3 -177.1(4) . . . . ? N2 C9 C12 O4 177.7(4) . . . . ? C10 C9 C12 O4 1.7(7) . . . . ? N1 C10 C13 O6 1.6(6) . . . . ? C9 C10 C13 O6 -175.1(4) . . . . ? N1 C10 C13 O5 -179.3(4) . . . . ? C9 C10 C13 O5 4.0(7) . . . . ? C19 C14 C15 C16 -0.7(6) . . . . ? C20 C14 C15 C16 178.4(4) . . . . ? C14 C15 C16 C17 0.2(6) . . . . ? C15 C16 C17 C18 0.6(6) . . . . ? C15 C16 C17 C21 -177.2(4) . . . . ? C16 C17 C18 C19 -0.9(6) . . . . ? C21 C17 C18 C19 176.9(4) . . . . ? C17 C18 C19 C14 0.4(6) . . . . ? C15 C14 C19 C18 0.3(6) . . . . ? C20 C14 C19 C18 -178.7(4) . . . . ? C15 C14 C20 O8 -7.8(6) . . . . ? C19 C14 C20 O8 171.2(4) . . . . ? C15 C14 C20 O7 173.5(4) . . . . ? C19 C14 C20 O7 -7.5(6) . . . . ? C16 C17 C21 N3 -24.4(5) . . . . ? C18 C17 C21 N3 157.9(4) . . . . ? N4 C22 C23 N3 0.4(4) . . . . ? C25 C22 C23 N3 -177.9(4) . . . . ? N4 C22 C23 C26 -179.3(4) . . . . ? C25 C22 C23 C26 2.4(8) . . . . ? C23 C22 C25 O9 -178.8(4) . . . . ? N4 C22 C25 O9 3.0(6) . . . . ? C23 C22 C25 O10 2.9(7) . . . . ? N4 C22 C25 O10 -175.3(4) . . . . ? N3 C23 C26 O12 -3.7(6) . . . . ? C22 C23 C26 O12 176.0(4) . . . . ? N3 C23 C26 O11 176.9(4) . . . . ? C22 C23 C26 O11 -3.4(7) . . . . ? N2 C11 N1 C10 0.3(4) . . . . ? N2 C11 N1 C8 170.7(3) . . . . ? C9 C10 N1 C11 0.6(4) . . . . ? C13 C10 N1 C11 -176.8(4) . . . . ? C9 C10 N1 C8 -169.0(4) . . . . ? C13 C10 N1 C8 13.5(6) . . . . ? C4 C8 N1 C11 -98.2(4) . . . . ? C4 C8 N1 C10 70.0(5) . . . . ? N1 C11 N2 C9 -1.1(4) . . . . ? N1 C11 N2 Cd2 179.6(2) . . . . ? C10 C9 N2 C11 1.5(4) . . . . ? C12 C9 N2 C11 -175.4(4) . . . . ? C10 C9 N2 Cd2 -179.1(2) . . . . ? C12 C9 N2 Cd2 4.0(5) . . . . ? N4 C24 N3 C23 -0.9(4) . . . . ? N4 C24 N3 C21 -173.6(3) . . . . ? C22 C23 N3 C24 0.2(4) . . . . ? C26 C23 N3 C24 -180.0(4) . . . . ? C22 C23 N3 C21 172.3(4) . . . . ? C26 C23 N3 C21 -7.9(6) . . . . ? C17 C21 N3 C24 94.7(4) . . . . ? C17 C21 N3 C23 -76.3(5) . . . . ? N3 C24 N4 C22 1.2(4) . . . . ? N3 C24 N4 Cd1 179.2(2) . . . . ? C23 C22 N4 C24 -1.0(4) . . . . ? C25 C22 N4 C24 177.6(4) . . . . ? C23 C22 N4 Cd1 -179.3(2) . . . . ? C25 C22 N4 Cd1 -0.7(5) . . . . ? O13 C27 N5 C29 -2.6(9) . . . . ? O13 C27 N5 C28 -178.5(6) . . . . ? O14 C30 N6 C32 4.3(9) . . . . ? O14 C30 N6 C31 177.5(5) . . . . ? O15 C33 N7 C35 -1.5(8) . . . . ? O15 C33 N7 C34 -178.3(5) . . . . ? O1 C7 O2 Cd1 -0.5(5) . . . . ? C1 C7 O2 Cd1 177.1(3) . . . . ? O4 C12 O3 Cd2 179.2(3) . . . . ? C9 C12 O3 Cd2 -2.1(5) . . . . ? O8 C20 O7 Cd2 4.4(4) . . . 1_455 ? C14 C20 O7 Cd2 -177.0(4) . . . 1_455 ? O7 C20 O8 Cd2 -4.8(5) . . . 1_455 ? C14 C20 O8 Cd2 176.5(3) . . . 1_455 ? O10 C25 O9 Cd1 174.8(3) . . . . ? C22 C25 O9 Cd1 -3.4(5) . . . . ? C24 N4 Cd1 O2W 148.8(4) . . . . ? C22 N4 Cd1 O2W -33.4(4) . . . . ? C24 N4 Cd1 O2 -15.9(4) . . . . ? C22 N4 Cd1 O2 161.9(2) . . . . ? C24 N4 Cd1 O1W 71.9(4) . . . . ? C22 N4 Cd1 O1W -110.3(3) . . . . ? C24 N4 Cd1 O3W -101.9(4) . . . . ? C22 N4 Cd1 O3W 76.0(3) . . . . ? C24 N4 Cd1 O9 -178.5(4) . . . . ? C22 N4 Cd1 O9 -0.7(3) . . . . ? C7 O2 Cd1 O2W -171.5(3) . . . . ? C7 O2 Cd1 N4 -1.4(3) . . . . ? C7 O2 Cd1 O1W -88.5(3) . . . . ? C7 O2 Cd1 O3W 88.3(3) . . . . ? C7 O2 Cd1 O9 138.9(3) . . . . ? C25 O9 Cd1 O2W 161.0(3) . . . . ? C25 O9 Cd1 N4 2.2(3) . . . . ? C25 O9 Cd1 O2 -147.5(3) . . . . ? C25 O9 Cd1 O1W 83.1(3) . . . . ? C25 O9 Cd1 O3W -95.7(3) . . . . ? C11 N2 Cd2 O6W 101.1(4) . . . . ? C9 N2 Cd2 O6W -78.1(3) . . . . ? C11 N2 Cd2 O5W -150.3(4) . . . . ? C9 N2 Cd2 O5W 30.5(4) . . . . ? C11 N2 Cd2 O4W -73.6(4) . . . . ? C9 N2 Cd2 O4W 107.1(3) . . . . ? C11 N2 Cd2 O8 15.0(4) . . . 1_655 ? C9 N2 Cd2 O8 -164.3(2) . . . 1_655 ? C11 N2 Cd2 O7 15.9(4) . . . 1_655 ? C9 N2 Cd2 O7 -163.3(3) . . . 1_655 ? C11 N2 Cd2 O3 175.7(4) . . . . ? C9 N2 Cd2 O3 -3.5(3) . . . . ? C12 O3 Cd2 O6W 102.4(3) . . . . ? C12 O3 Cd2 O5W -151.9(3) . . . . ? C12 O3 Cd2 O4W -78.2(3) . . . . ? C12 O3 Cd2 N2 3.0(3) . . . . ? C12 O3 Cd2 O8 155.8(3) . . . 1_655 ? C12 O3 Cd2 O7 39.8(4) . . . 1_655 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.650 _refine_diff_density_min -0.684 _refine_diff_density_rms 0.105 #===END _database_code_depnum_ccdc_archive 'CCDC 943379'