#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100980.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100980 _chemical_name_common [Cd3(Mebiim)8][ClO4]12 _chemical_formula_sum 'C64 H86 Cd3 Cl6 N32 O27' _chemical_formula_weight 2285.55 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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M 'P-1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.681(3) _cell_length_b 15.381(4) _cell_length_c 21.740(5) _cell_angle_alpha 77.647(5) _cell_angle_beta 79.185(5) _cell_angle_gamma 86.666(7) _cell_volume 4388.3(19) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7473 _cell_measurement_theta_min 3.0132 _cell_measurement_theta_max 27.4835 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.730 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2312 _exptl_absorpt_coefficient_mu 0.998 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8035 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33173 _diffrn_reflns_av_R_equivalents 0.0260 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 27.48 _reflns_number_total 19394 _reflns_number_gt 15535 _reflns_threshold_expression >2sigma(I) _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^)+(0.0900P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19394 _refine_ls_number_parameters 1237 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0799 _refine_ls_R_factor_gt 0.0632 _refine_ls_wR_factor_ref 0.1725 _refine_ls_wR_factor_gt 0.1599 _refine_ls_goodness_of_fit_ref 1.231 _refine_ls_restrained_S_all 1.231 _refine_ls_shift/su_max 0.060 _refine_ls_shift/su_mean 0.003 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 Cd1 Cd 0.5000 1.0000 0.0000 0.02048(10) Uani 1 2 d S . . Cd2 Cd 0.66264(3) 0.70362(2) 0.02253(2) 0.03915(12) Uani 1 1 d . . . Cd3 Cd 0.89318(2) 0.28802(2) 0.384290(16) 0.02688(10) Uani 1 1 d . . . Cd4 Cd 1.0000 0.5000 0.5000 0.02243(11) Uani 1 2 d S . . Cl1 Cl 0.75889(11) 0.56386(10) -0.10148(9) 0.0575(4) Uani 1 1 d . . . Cl2 Cl 1.36673(9) 0.22497(7) 0.59969(6) 0.0327(2) Uani 1 1 d . . . Cl3 Cl 0.46163(9) 0.47856(9) 0.32113(6) 0.0398(3) Uani 1 1 d . . . Cl4 Cl 0.08026(10) 0.82486(9) 0.21452(7) 0.0484(4) Uani 1 1 d . . . Cl5 Cl 0.87792(14) 0.15534(12) 0.11340(12) 0.0753(6) Uani 1 1 d . . . Cl6 Cl 0.3604(3) 1.04741(16) 0.3644(2) 0.1523(18) Uani 1 1 d . . . O1 O 0.9130(4) 0.2867(3) 0.2689(2) 0.0638(13) Uani 1 1 d . . . O2 O 1.3775(3) 0.3046(2) 0.6214(2) 0.0510(10) Uani 1 1 d . . . O3 O 1.2656(3) 0.2180(3) 0.59146(19) 0.0467(9) Uani 1 1 d . . . O4 O 1.4308(3) 0.2247(3) 0.5399(2) 0.0589(12) Uani 1 1 d . . . O5 O 1.3875(4) 0.1507(3) 0.6479(3) 0.0690(15) Uani 1 1 d . . . O6 O 0.5175(4) 0.5528(3) 0.2826(2) 0.0655(14) Uani 1 1 d . . . O7 O 0.3987(8) 0.4920(6) 0.3775(4) 0.095(3) Uani 0.70 1 d P . . O7B O 0.3697(8) 0.5076(12) 0.3278(8) 0.059(5) Uani 0.30 1 d P . . O8 O 0.5245(5) 0.4057(5) 0.3301(4) 0.066(2) Uani 0.70 1 d P . . O8B O 0.4703(14) 0.3951(10) 0.3037(8) 0.062(4) Uani 0.30 1 d P . . O9 O 0.3906(5) 0.4574(6) 0.2804(4) 0.073(2) Uani 0.70 1 d P . . O9B O 0.4975(11) 0.4658(11) 0.3843(6) 0.054(4) Uani 0.30 1 d P . . O11 O 0.6833(4) 0.6155(3) -0.0700(3) 0.0686(14) Uani 1 1 d . . . O12 O 0.7161(4) 0.5148(4) -0.1370(3) 0.0867(18) Uani 1 1 d . . . O13 O 0.8040(4) 0.5042(4) -0.0549(4) 0.0909(19) Uani 1 1 d . . . O14 O 0.8330(5) 0.6215(4) -0.1433(3) 0.099(2) Uani 1 1 d . . . O10 O 0.1017(5) 0.7369(5) 0.2341(6) 0.139(4) Uani 1 1 d . . . O15 O 0.1225(7) 0.8491(7) 0.2690(4) 0.148(4) Uani 1 1 d . . . O16 O -0.0158(5) 0.8559(4) 0.2329(3) 0.108(2) Uani 1 1 d . . . O17 O 0.1406(6) 0.8741(4) 0.1615(3) 0.104(2) Uani 1 1 d . . . O18 O 0.8841(15) 0.0662(6) 0.1300(6) 0.240(8) Uani 1 1 d . . . O19 O 0.7815(6) 0.1723(14) 0.1192(6) 0.243(8) Uani 1 1 d . . . O20 O 0.9296(5) 0.1897(9) 0.0581(5) 0.202(6) Uani 1 1 d . . . O21 O 0.9198(6) 0.1806(8) 0.1605(6) 0.180(5) Uani 1 1 d . . . O22 O 0.4025(8) 0.9968(7) 0.4098(4) 0.159(4) Uani 1 1 d . . . O23 O 0.2574(9) 1.0578(9) 0.3722(7) 0.206(6) Uani 1 1 d . . . O24 O 0.3793(10) 0.9731(8) 0.3167(5) 0.190(5) Uani 1 1 d . . . O25 O 0.3911(17) 1.1230(12) 0.3357(19) 0.32(2) Uani 0.60 1 d P . . O1W O 0.5516(5) 0.2461(5) 0.2778(3) 0.098(2) Uani 1 1 d . . . O2W O 0.7498(11) 0.1840(8) 0.2519(7) 0.092(4) Uani 0.50 1 d P . . O3W O 0.7443(8) 0.2798(8) 0.2232(5) 0.068(3) Uani 0.50 1 d P . . O4W O 0.0349(16) 0.7737(14) 0.1739(11) 0.176(11) Uani 0.50 1 d P . . N1 N 0.6306(3) 0.5616(3) 0.0795(3) 0.0458(12) Uani 1 1 d . . . N2 N 0.6721(4) 0.4477(3) 0.1507(2) 0.0473(12) Uani 1 1 d . . . N3 N 0.8199(3) 0.6366(3) 0.0534(3) 0.0488(12) Uani 1 1 d . . . N4 N 0.8937(3) 0.5090(3) 0.0884(2) 0.0414(10) Uani 1 1 d . . . N5 N 0.2655(3) 1.1920(3) 0.0596(2) 0.0451(12) Uani 1 1 d . . . N6 N 0.2365(3) 1.0980(4) 0.1529(3) 0.0510(13) Uani 1 1 d . . . N7 N 0.4868(3) 1.0970(3) 0.07538(17) 0.0266(8) Uani 1 1 d . . . N8 N 0.4487(4) 1.1813(3) 0.1478(2) 0.0464(12) Uani 1 1 d . . . N9 N 0.4962(3) 0.7093(3) 0.0115(2) 0.0332(9) Uani 1 1 d . . . N10 N 0.3314(3) 0.7128(3) 0.0299(2) 0.0352(9) Uani 1 1 d . . . N11 N 0.4445(3) 0.8786(2) 0.08371(17) 0.0269(8) Uani 1 1 d . . . N12 N 0.3801(3) 0.7618(3) 0.15517(19) 0.0355(10) Uani 1 1 d . . . N13 N 0.6441(3) 0.7653(3) 0.1108(2) 0.0363(10) Uani 1 1 d . . . N14 N 0.6623(5) 0.8520(3) 0.1765(3) 0.0617(17) Uani 1 1 d . . . N15 N 0.6678(3) 0.9674(2) 0.0161(2) 0.0306(9) Uani 1 1 d . . . N16 N 0.8135(4) 0.9281(3) 0.0456(3) 0.0585(16) Uani 1 1 d . . . N17 N 0.7378(3) 0.2206(3) 0.3854(3) 0.0421(11) Uani 1 1 d . . . N18 N 0.6647(3) 0.0895(3) 0.4172(3) 0.0445(11) Uani 1 1 d . . . N19 N 0.9298(3) 0.1303(3) 0.3825(2) 0.0390(10) Uani 1 1 d . . . N20 N 0.8777(3) 0.0352(2) 0.3332(2) 0.0296(8) Uani 1 1 d . . . N21 N 0.8398(3) 0.2590(3) 0.4929(2) 0.0308(8) Uani 1 1 d . . . N22 N 0.7558(3) 0.2612(3) 0.5900(2) 0.0417(10) Uani 1 1 d . . . N23 N 1.1662(3) 0.5271(2) 0.50576(17) 0.0264(8) Uani 1 1 d . . . N24 N 1.3224(3) 0.5656(3) 0.4973(2) 0.0357(9) Uani 1 1 d . . . N25 N 0.8423(3) 0.4319(3) 0.3534(2) 0.0296(8) Uani 1 1 d . . . N26 N 0.8334(3) 0.5768(2) 0.31479(19) 0.0272(8) Uani 1 1 d . . . N27 N 1.0446(3) 0.5069(2) 0.38719(17) 0.0234(7) Uani 1 1 d . . . N28 N 1.0650(3) 0.5246(2) 0.28190(18) 0.0267(8) Uani 1 1 d . . . N29 N 1.0608(3) 0.3023(3) 0.37315(19) 0.0280(8) Uani 1 1 d . . . N30 N 1.2131(3) 0.2943(3) 0.3950(2) 0.0354(9) Uani 1 1 d . . . N31 N 1.0325(3) 0.3423(2) 0.52137(18) 0.0269(8) Uani 1 1 d . . . N32 N 1.0717(3) 0.1992(3) 0.5272(2) 0.0338(9) Uani 1 1 d . . . C1 C 0.7043(4) 0.5194(3) 0.1043(3) 0.0361(11) Uani 1 1 d . . . C2 C 0.5693(5) 0.4469(4) 0.1546(3) 0.0464(14) Uani 1 1 d . . . H22A H 0.5256 0.4056 0.1821 0.056 Uiso 1 1 calc R . . C3 C 0.5453(4) 0.5173(3) 0.1112(3) 0.0467(14) Uani 1 1 d . . . H23A H 0.4813 0.5334 0.1038 0.056 Uiso 1 1 calc R . . C4 C 0.7181(10) 0.3952(9) 0.1969(6) 0.131(5) Uani 1 1 d . . . H24A H 0.7885 0.4050 0.1863 0.196 Uiso 1 1 calc R . . H24B H 0.7057 0.3337 0.1991 0.196 Uiso 1 1 calc R . . H24C H 0.6923 0.4102 0.2376 0.196 Uiso 1 1 calc R . . C5 C 0.8052(4) 0.5531(3) 0.0834(3) 0.0383(11) Uani 1 1 d . . . C6 C 0.9211(4) 0.6465(4) 0.0405(4) 0.0574(18) Uani 1 1 d . . . H18A H 0.9536 0.6993 0.0206 0.069 Uiso 1 1 calc R . . C7 C 0.9669(4) 0.5679(4) 0.0610(3) 0.0503(15) Uani 1 1 d . . . H19A H 1.0351 0.5567 0.0570 0.060 Uiso 1 1 calc R . . C8 C 0.9090(6) 0.4129(5) 0.1076(5) 0.082(3) Uani 1 1 d . . . H20A H 0.8460 0.3852 0.1253 0.123 Uiso 1 1 calc R . . H20B H 0.9513 0.4010 0.1392 0.123 Uiso 1 1 calc R . . H20C H 0.9399 0.3895 0.0710 0.123 Uiso 1 1 calc R . . C9 C 0.3076(4) 1.1405(4) 0.1046(3) 0.0373(11) Uani 1 1 d . . . C10 C 0.1466(4) 1.1224(5) 0.1362(4) 0.067(2) Uani 1 1 d . . . H30A H 0.0848 1.1031 0.1596 0.080 Uiso 1 1 calc R . . C11 C 0.1637(4) 1.1793(5) 0.0798(4) 0.068(2) Uani 1 1 d . . . H11B H 0.1148 1.2065 0.0573 0.081 Uiso 1 1 calc R . . C12 C 0.2507(5) 1.0376(5) 0.2112(3) 0.0551(16) Uani 1 1 d . . . H32A H 0.1872 1.0174 0.2357 0.083 Uiso 1 1 calc R . . H32B H 0.2837 1.0677 0.2357 0.083 Uiso 1 1 calc R . . H32C H 0.2907 0.9875 0.2010 0.083 Uiso 1 1 calc R . . C13 C 0.4128(4) 1.1383(3) 0.1085(2) 0.0308(10) Uani 1 1 d . . . C14 C 0.5491(5) 1.1680(4) 0.1396(3) 0.0480(14) Uani 1 1 d . . . H26A H 0.5931 1.1895 0.1604 0.058 Uiso 1 1 calc R . . C15 C 0.5723(4) 1.1160(3) 0.0941(2) 0.0340(10) Uani 1 1 d . . . H27A H 0.6361 1.0968 0.0785 0.041 Uiso 1 1 calc R . . C16 C 0.3873(6) 1.2352(6) 0.1904(4) 0.072(2) Uani 1 1 d . . . H28A H 0.3186 1.2333 0.1866 0.109 Uiso 1 1 calc R . . H28B H 0.4090 1.2957 0.1781 0.109 Uiso 1 1 calc R . . H28C H 0.3945 1.2114 0.2339 0.109 Uiso 1 1 calc R . . C17 C 0.4154(3) 0.7420(3) 0.0432(2) 0.0285(9) Uani 1 1 d . . . C18 C 0.4619(4) 0.6554(4) -0.0236(3) 0.0462(14) Uani 1 1 d . . . H10A H 0.5022 0.6229 -0.0504 0.055 Uiso 1 1 calc R . . C19 C 0.3620(4) 0.6572(4) -0.0130(3) 0.0459(14) Uani 1 1 d . . . H11A H 0.3213 0.6272 -0.0309 0.055 Uiso 1 1 calc R . . C20 C 0.2280(4) 0.7335(4) 0.0549(3) 0.0448(13) Uani 1 1 d . . . H12A H 0.2260 0.7744 0.0828 0.067 Uiso 1 1 calc R . . H12B H 0.1950 0.6798 0.0782 0.067 Uiso 1 1 calc R . . H12C H 0.1949 0.7600 0.0200 0.067 Uiso 1 1 calc R . . C21 C 0.4127(3) 0.7960(3) 0.0917(2) 0.0234(8) Uani 1 1 d . . . C22 C 0.4318(4) 0.8966(3) 0.1441(2) 0.0357(11) Uani 1 1 d . . . H15A H 0.4475 0.9499 0.1534 0.043 Uiso 1 1 calc R . . C23 C 0.3929(5) 0.8250(4) 0.1879(2) 0.0439(13) Uani 1 1 d . . . H14A H 0.3778 0.8199 0.2321 0.053 Uiso 1 1 calc R . . C24 C 0.3429(4) 0.6714(3) 0.1848(3) 0.0445(13) Uani 1 1 d . . . H16A H 0.3388 0.6396 0.1519 0.067 Uiso 1 1 calc R . . H16B H 0.2781 0.6755 0.2103 0.067 Uiso 1 1 calc R . . H16C H 0.3877 0.6403 0.2115 0.067 Uiso 1 1 calc R . . C25 C 0.6697(4) 0.8460(3) 0.1148(3) 0.0388(12) Uani 1 1 d . . . C26 C 0.6265(6) 0.7723(4) 0.2137(3) 0.0614(19) Uani 1 1 d . . . H2A H 0.6124 0.7574 0.2582 0.074 Uiso 1 1 calc R . . C27 C 0.6160(4) 0.7202(4) 0.1729(3) 0.0470(14) Uani 1 1 d . . . H3A H 0.5931 0.6622 0.1850 0.056 Uiso 1 1 calc R . . C28 C 0.6791(11) 0.9307(6) 0.2006(4) 0.131(6) Uani 1 1 d . . . H4A H 0.7015 0.9784 0.1652 0.196 Uiso 1 1 calc R . . H4B H 0.7286 0.9169 0.2273 0.196 Uiso 1 1 calc R . . H4C H 0.6180 0.9482 0.2250 0.196 Uiso 1 1 calc R . . C29 C 0.7143(4) 0.9145(3) 0.0594(3) 0.0399(13) Uani 1 1 d . . . C30 C 0.7421(4) 1.0144(3) -0.0268(3) 0.0411(13) Uani 1 1 d . . . H7A H 0.7327 1.0564 -0.0630 0.049 Uiso 1 1 calc R . . C31 C 0.8304(4) 0.9916(4) -0.0093(4) 0.0588(19) Uani 1 1 d . . . H6A H 0.8917 1.0148 -0.0306 0.071 Uiso 1 1 calc R . . C32 C 0.8905(6) 0.8810(5) 0.0803(5) 0.091(3) Uani 1 1 d . . . H8A H 0.9548 0.9038 0.0593 0.136 Uiso 1 1 calc R . . H8B H 0.8895 0.8185 0.0807 0.136 Uiso 1 1 calc R . . H8C H 0.8774 0.8899 0.1235 0.136 Uiso 1 1 calc R . . C33 C 0.7506(4) 0.1326(3) 0.3895(3) 0.0378(12) Uani 1 1 d . . . C34 C 0.5948(5) 0.1521(4) 0.4327(4) 0.0546(16) Uani 1 1 d . . . H34A H 0.5290 0.1420 0.4528 0.066 Uiso 1 1 calc R . . C35 C 0.6405(4) 0.2324(4) 0.4130(3) 0.0496(15) Uani 1 1 d . . . H35A H 0.6102 0.2869 0.4177 0.060 Uiso 1 1 calc R . . C36 C 0.6468(5) -0.0057(4) 0.4357(3) 0.0547(16) Uani 1 1 d . . . H36A H 0.7053 -0.0377 0.4202 0.082 Uiso 1 1 calc R . . H36B H 0.5921 -0.0193 0.4177 0.082 Uiso 1 1 calc R . . H36C H 0.6310 -0.0229 0.4815 0.082 Uiso 1 1 calc R . . C37 C 0.8498(4) 0.0964(3) 0.3690(2) 0.0328(10) Uani 1 1 d . . . C38 C 1.0109(4) 0.0892(3) 0.3521(3) 0.0360(11) Uani 1 1 d . . . H38A H 1.0769 0.1010 0.3519 0.043 Uiso 1 1 calc R . . C39 C 0.9811(4) 0.0295(3) 0.3228(3) 0.0346(11) Uani 1 1 d . . . H39A H 1.0215 -0.0081 0.3001 0.042 Uiso 1 1 calc R . . C40 C 0.8147(4) -0.0117(4) 0.3033(3) 0.0426(13) Uani 1 1 d . . . H40A H 0.7459 0.0013 0.3182 0.064 Uiso 1 1 calc R . . H40B H 0.8271 -0.0746 0.3145 0.064 Uiso 1 1 calc R . . H40C H 0.8301 0.0078 0.2576 0.064 Uiso 1 1 calc R . . C41 C 0.7931(3) 0.3109(3) 0.5310(2) 0.0322(10) Uani 1 1 d . . . C42 C 0.7803(5) 0.1739(4) 0.5879(3) 0.0501(15) Uani 1 1 d . . . H42A H 0.7640 0.1248 0.6211 0.060 Uiso 1 1 calc R . . C43 C 0.8320(4) 0.1723(3) 0.5291(3) 0.0402(12) Uani 1 1 d . . . H43A H 0.8583 0.1215 0.5149 0.048 Uiso 1 1 calc R . . C44 C 0.7014(5) 0.2941(5) 0.6449(3) 0.0557(16) Uani 1 1 d . . . H44A H 0.6845 0.2449 0.6803 0.084 Uiso 1 1 calc R . . H44B H 0.6416 0.3243 0.6341 0.084 Uiso 1 1 calc R . . H44C H 0.7420 0.3346 0.6564 0.084 Uiso 1 1 calc R . . C45 C 1.2297(3) 0.5940(3) 0.4886(2) 0.0268(9) Uani 1 1 d . . . C46 C 1.3191(4) 0.4761(3) 0.5218(3) 0.0365(11) Uani 1 1 d . . . H62A H 1.3718 0.4387 0.5327 0.044 Uiso 1 1 calc R . . C47 C 1.2232(3) 0.4527(3) 0.5268(2) 0.0311(10) Uani 1 1 d . . . H63A H 1.1992 0.3953 0.5421 0.037 Uiso 1 1 calc R . . C48 C 1.4131(4) 0.6173(4) 0.4824(3) 0.0423(13) Uani 1 1 d . . . H64A H 1.4680 0.5789 0.4931 0.063 Uiso 1 1 calc R . . H64B H 1.4048 0.6633 0.5067 0.063 Uiso 1 1 calc R . . H64C H 1.4261 0.6437 0.4375 0.063 Uiso 1 1 calc R . . C49 C 0.8913(3) 0.5072(3) 0.3378(2) 0.0236(8) Uani 1 1 d . . . C50 C 0.7485(4) 0.4542(3) 0.3395(3) 0.0361(11) Uani 1 1 d . . . H55A H 0.6971 0.4145 0.3457 0.043 Uiso 1 1 calc R . . C51 C 0.7429(4) 0.5427(3) 0.3155(3) 0.0342(11) Uani 1 1 d . . . H54A H 0.6881 0.5744 0.3020 0.041 Uiso 1 1 calc R . . C52 C 0.8604(4) 0.6708(3) 0.2943(3) 0.0332(10) Uani 1 1 d . . . H56A H 0.9281 0.6771 0.2984 0.050 Uiso 1 1 calc R . . H56B H 0.8173 0.7052 0.3206 0.050 Uiso 1 1 calc R . . H56C H 0.8534 0.6917 0.2504 0.050 Uiso 1 1 calc R . . C53 C 0.9983(3) 0.5147(3) 0.3374(2) 0.0234(8) Uani 1 1 d . . . C54 C 1.1449(3) 0.5113(3) 0.3611(2) 0.0289(10) Uani 1 1 d . . . H59A H 1.1960 0.5071 0.3844 0.035 Uiso 1 1 calc R . . C55 C 1.1577(3) 0.5225(3) 0.2965(2) 0.0282(9) Uani 1 1 d . . . H55 H 1.2178 0.5277 0.2678 0.034 Uiso 1 1 calc R . . C56 C 1.0411(4) 0.5330(4) 0.2176(2) 0.0377(11) Uani 1 1 d . . . H60A H 0.9701 0.5341 0.2205 0.057 Uiso 1 1 calc R . . H60B H 1.0694 0.4832 0.1999 0.057 Uiso 1 1 calc R . . H60C H 1.0681 0.5872 0.1905 0.057 Uiso 1 1 calc R . . C57 C 1.1149(4) 0.2948(3) 0.4199(2) 0.0281(9) Uani 1 1 d . . . C58 C 1.1289(4) 0.3080(3) 0.3175(2) 0.0328(10) Uani 1 1 d . . . H47A H 1.1131 0.3144 0.2769 0.039 Uiso 1 1 calc R . . C59 C 1.2229(4) 0.3028(4) 0.3305(3) 0.0412(12) Uani 1 1 d . . . H46A H 1.2821 0.3046 0.3011 0.049 Uiso 1 1 calc R . . C60 C 1.2967(4) 0.2853(5) 0.4306(3) 0.0562(17) Uani 1 1 d . . . H48A H 1.2709 0.2795 0.4754 0.084 Uiso 1 1 calc R . . H48B H 1.3373 0.3370 0.4156 0.084 Uiso 1 1 calc R . . H48C H 1.3361 0.2333 0.4237 0.084 Uiso 1 1 calc R . . C61 C 1.0736(3) 0.2817(3) 0.4884(2) 0.0275(9) Uani 1 1 d . . . C62 C 1.0030(3) 0.2964(3) 0.5829(2) 0.0287(9) Uani 1 1 d . . . H50A H 0.9715 0.3217 0.6168 0.034 Uiso 1 1 calc R . . C63 C 1.0262(4) 0.2089(3) 0.5872(2) 0.0363(11) Uani 1 1 d . . . H51A H 1.0137 0.1640 0.6238 0.044 Uiso 1 1 calc R . . C64 C 1.1046(5) 0.1161(4) 0.5073(3) 0.0486(14) Uani 1 1 d . . . H52A H 1.0946 0.0677 0.5438 0.073 Uiso 1 1 calc R . . H52B H 1.1740 0.1194 0.4885 0.073 Uiso 1 1 calc R . . H52C H 1.0669 0.1064 0.4764 0.073 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.0151(2) 0.0245(2) 0.0189(2) 0.00317(15) -0.00280(15) -0.00617(16) Cd2 0.01678(17) 0.02663(18) 0.0659(3) 0.00221(16) -0.00034(16) -0.00114(13) Cd3 0.02109(17) 0.02490(16) 0.03641(19) -0.00483(13) -0.01129(13) -0.00050(12) Cd4 0.0132(2) 0.0254(2) 0.0242(2) 0.00513(16) -0.00251(16) -0.00487(16) Cl1 0.0294(7) 0.0407(7) 0.1014(13) -0.0319(8) 0.0110(7) -0.0018(6) Cl2 0.0302(6) 0.0277(5) 0.0380(6) -0.0010(4) -0.0065(5) -0.0019(4) Cl3 0.0258(6) 0.0466(7) 0.0376(6) 0.0040(5) 0.0033(5) 0.0000(5) Cl4 0.0319(7) 0.0390(7) 0.0584(8) 0.0085(6) 0.0117(6) -0.0035(5) Cl5 0.0451(9) 0.0590(10) 0.1220(17) -0.0017(10) -0.0282(10) -0.0228(8) Cl6 0.180(3) 0.0605(12) 0.234(4) 0.0558(18) -0.163(3) -0.0566(16) O1 0.085(4) 0.057(3) 0.056(3) -0.012(2) -0.030(3) 0.004(3) O2 0.059(3) 0.0329(19) 0.060(3) -0.0105(18) -0.004(2) -0.0068(18) O3 0.0253(19) 0.062(2) 0.049(2) -0.0077(19) -0.0009(16) -0.0065(18) O4 0.035(2) 0.086(3) 0.057(3) -0.027(2) 0.0052(19) -0.008(2) O5 0.094(4) 0.040(2) 0.079(3) 0.009(2) -0.052(3) -0.006(2) O6 0.057(3) 0.072(3) 0.060(3) 0.026(2) -0.026(2) -0.038(2) O7 0.104(7) 0.088(6) 0.069(5) -0.014(4) 0.043(5) -0.004(5) O7B 0.005(5) 0.107(13) 0.050(9) 0.012(9) -0.001(5) 0.016(6) O8 0.037(4) 0.059(4) 0.105(6) -0.011(4) -0.025(4) 0.009(3) O8B 0.064(11) 0.042(8) 0.068(10) -0.011(7) 0.023(9) -0.008(8) O9 0.038(4) 0.101(6) 0.073(5) 0.016(4) -0.026(3) -0.021(4) O9B 0.046(8) 0.079(10) 0.038(7) -0.005(7) -0.011(6) -0.020(8) O11 0.054(3) 0.058(3) 0.088(4) -0.026(3) 0.007(3) 0.020(2) O12 0.052(3) 0.088(4) 0.131(5) -0.065(4) 0.006(3) -0.009(3) O13 0.046(3) 0.078(4) 0.152(6) -0.034(4) -0.022(3) 0.021(3) O14 0.081(4) 0.085(4) 0.122(5) -0.045(4) 0.045(4) -0.038(3) O10 0.064(4) 0.068(4) 0.233(10) 0.024(5) 0.036(5) 0.006(3) O15 0.140(8) 0.212(10) 0.081(5) -0.001(6) -0.007(5) -0.058(7) O16 0.096(5) 0.083(4) 0.114(5) 0.000(4) 0.023(4) 0.041(4) O17 0.141(6) 0.096(4) 0.060(3) -0.021(3) 0.042(3) -0.070(4) O18 0.44(3) 0.089(6) 0.171(10) 0.034(6) -0.060(13) -0.097(10) O19 0.039(4) 0.53(3) 0.171(10) -0.081(13) -0.030(5) -0.025(8) O20 0.053(4) 0.306(13) 0.172(8) 0.144(9) -0.037(5) -0.064(6) O21 0.086(5) 0.230(10) 0.309(14) -0.189(11) -0.116(8) 0.075(6) O22 0.181(9) 0.230(10) 0.083(5) -0.057(6) -0.070(6) 0.096(8) O23 0.156(10) 0.276(15) 0.255(14) -0.150(12) -0.125(10) 0.074(10) O24 0.230(13) 0.194(10) 0.151(9) 0.030(8) -0.095(9) -0.104(9) O25 0.169(19) 0.103(12) 0.63(6) 0.11(2) -0.14(3) -0.055(13) O1W 0.098(5) 0.115(5) 0.084(4) -0.015(4) -0.025(4) -0.025(4) O2W 0.105(10) 0.076(7) 0.109(10) -0.020(7) -0.056(8) 0.004(7) O3W 0.056(6) 0.088(7) 0.062(6) -0.018(5) -0.015(5) 0.003(5) O4W 0.163(18) 0.163(16) 0.20(2) -0.132(16) 0.102(16) -0.115(15) N1 0.021(2) 0.027(2) 0.081(4) -0.001(2) 0.001(2) -0.0037(17) N2 0.051(3) 0.050(3) 0.038(2) 0.003(2) -0.010(2) -0.021(2) N3 0.026(2) 0.040(2) 0.076(3) 0.000(2) -0.010(2) -0.002(2) N4 0.030(2) 0.037(2) 0.052(3) -0.004(2) -0.002(2) 0.0095(19) N5 0.020(2) 0.039(2) 0.065(3) 0.004(2) 0.005(2) -0.0053(18) N6 0.021(2) 0.059(3) 0.058(3) 0.006(2) 0.008(2) -0.003(2) N7 0.0173(18) 0.035(2) 0.0257(18) -0.0042(15) -0.0003(14) -0.0052(15) N8 0.035(3) 0.059(3) 0.049(3) -0.028(2) 0.001(2) -0.004(2) N9 0.0188(19) 0.0277(19) 0.051(2) -0.0087(18) 0.0002(17) -0.0020(16) N10 0.0159(19) 0.031(2) 0.058(3) -0.0102(19) -0.0029(18) -0.0053(16) N11 0.0235(19) 0.0269(18) 0.0252(18) 0.0063(15) -0.0032(15) -0.0061(15) N12 0.033(2) 0.031(2) 0.032(2) 0.0139(17) -0.0019(17) -0.0099(18) N13 0.025(2) 0.030(2) 0.047(2) 0.0118(18) -0.0117(18) -0.0054(17) N14 0.086(4) 0.053(3) 0.051(3) 0.020(2) -0.052(3) -0.035(3) N15 0.0202(19) 0.0269(19) 0.044(2) 0.0018(17) -0.0138(17) -0.0030(15) N16 0.029(2) 0.044(3) 0.096(4) 0.022(3) -0.034(3) -0.013(2) N17 0.021(2) 0.041(2) 0.071(3) -0.024(2) -0.011(2) 0.0002(18) N18 0.025(2) 0.042(2) 0.068(3) -0.023(2) 0.002(2) -0.0092(19) N19 0.025(2) 0.037(2) 0.060(3) -0.017(2) -0.011(2) -0.0058(18) N20 0.0221(19) 0.0263(18) 0.041(2) -0.0097(16) -0.0040(16) -0.0040(15) N21 0.025(2) 0.0262(18) 0.039(2) 0.0021(16) -0.0089(17) -0.0086(16) N22 0.035(2) 0.045(2) 0.036(2) 0.0067(19) 0.0027(19) -0.017(2) N23 0.0161(18) 0.0311(19) 0.0262(18) 0.0075(15) -0.0027(14) -0.0070(15) N24 0.0132(18) 0.041(2) 0.049(2) -0.0031(19) -0.0009(17) -0.0082(17) N25 0.0161(18) 0.0282(19) 0.044(2) -0.0025(16) -0.0109(16) -0.0001(15) N26 0.0178(18) 0.0256(18) 0.034(2) 0.0010(15) -0.0047(15) 0.0024(15) N27 0.0123(16) 0.0288(18) 0.0243(17) 0.0028(14) -0.0004(13) -0.0003(14) N28 0.0188(18) 0.0311(19) 0.0286(19) -0.0039(15) -0.0023(15) -0.0026(15) N29 0.0213(19) 0.0293(18) 0.033(2) -0.0021(15) -0.0092(16) -0.0019(15) N30 0.0172(19) 0.051(3) 0.036(2) -0.0015(19) -0.0099(16) 0.0026(18) N31 0.0183(18) 0.0276(18) 0.0300(19) 0.0054(15) -0.0047(15) -0.0021(15) N32 0.033(2) 0.0294(19) 0.036(2) 0.0040(16) -0.0101(18) -0.0019(17) C1 0.031(3) 0.025(2) 0.049(3) -0.007(2) -0.001(2) 0.003(2) C2 0.052(4) 0.044(3) 0.043(3) -0.011(2) 0.000(3) -0.020(3) C3 0.025(3) 0.034(3) 0.077(4) -0.016(3) 0.011(3) -0.009(2) C4 0.139(11) 0.142(11) 0.102(8) 0.028(8) -0.053(8) -0.028(9) C5 0.027(3) 0.034(3) 0.052(3) -0.005(2) -0.007(2) 0.002(2) C6 0.022(3) 0.048(3) 0.090(5) 0.009(3) -0.003(3) -0.004(2) C7 0.028(3) 0.049(3) 0.068(4) -0.003(3) -0.003(3) 0.000(2) C8 0.055(5) 0.063(4) 0.105(6) 0.001(4) 0.012(4) 0.026(4) C9 0.024(2) 0.042(3) 0.042(3) -0.005(2) 0.004(2) -0.005(2) C10 0.016(3) 0.070(4) 0.093(5) 0.018(4) 0.006(3) -0.008(3) C11 0.017(3) 0.062(4) 0.105(6) 0.019(4) -0.005(3) -0.002(3) C12 0.041(3) 0.070(4) 0.043(3) -0.001(3) 0.012(3) -0.013(3) C13 0.023(2) 0.033(2) 0.035(2) -0.0079(19) 0.0001(19) -0.0037(19) C14 0.037(3) 0.066(4) 0.047(3) -0.026(3) -0.003(2) -0.008(3) C15 0.023(2) 0.040(3) 0.041(3) -0.009(2) -0.008(2) -0.007(2) C16 0.064(5) 0.091(5) 0.070(5) -0.052(4) 0.008(4) -0.003(4) C17 0.016(2) 0.024(2) 0.041(3) 0.0015(18) -0.0026(18) -0.0045(17) C18 0.029(3) 0.047(3) 0.065(4) -0.025(3) 0.002(3) -0.002(2) C19 0.027(3) 0.044(3) 0.070(4) -0.026(3) -0.001(3) -0.008(2) C20 0.020(2) 0.051(3) 0.064(4) -0.017(3) 0.001(2) -0.009(2) C21 0.0151(19) 0.024(2) 0.027(2) 0.0033(16) -0.0039(16) -0.0028(16) C22 0.047(3) 0.038(3) 0.020(2) 0.0046(19) -0.006(2) -0.020(2) C23 0.052(3) 0.049(3) 0.024(2) 0.009(2) -0.001(2) -0.022(3) C24 0.039(3) 0.031(3) 0.047(3) 0.016(2) 0.006(2) -0.007(2) C25 0.033(3) 0.036(3) 0.048(3) 0.010(2) -0.026(2) -0.008(2) C26 0.081(5) 0.048(3) 0.056(4) 0.022(3) -0.044(4) -0.023(3) C27 0.043(3) 0.034(3) 0.058(4) 0.016(2) -0.020(3) -0.011(2) C28 0.272(16) 0.074(5) 0.067(5) 0.023(4) -0.099(8) -0.095(8) C29 0.029(3) 0.026(2) 0.065(3) 0.008(2) -0.026(2) -0.007(2) C30 0.025(2) 0.032(2) 0.057(3) 0.012(2) -0.006(2) -0.010(2) C31 0.023(3) 0.043(3) 0.097(5) 0.023(3) -0.015(3) -0.016(2) C32 0.052(4) 0.059(4) 0.156(9) 0.036(5) -0.067(5) -0.019(4) C33 0.019(2) 0.040(3) 0.059(3) -0.022(2) -0.006(2) -0.006(2) C34 0.029(3) 0.058(4) 0.081(4) -0.031(3) 0.003(3) -0.006(3) C35 0.028(3) 0.045(3) 0.082(4) -0.031(3) -0.006(3) 0.003(2) C36 0.045(4) 0.040(3) 0.075(4) -0.017(3) 0.008(3) -0.014(3) C37 0.026(2) 0.033(2) 0.043(3) -0.015(2) -0.007(2) 0.0027(19) C38 0.017(2) 0.038(3) 0.050(3) -0.005(2) -0.003(2) -0.0004(19) C39 0.029(3) 0.027(2) 0.045(3) -0.005(2) -0.002(2) 0.0000(19) C40 0.036(3) 0.049(3) 0.049(3) -0.025(3) 0.000(2) -0.014(2) C41 0.019(2) 0.036(2) 0.038(3) 0.000(2) -0.0024(19) -0.0089(19) C42 0.054(4) 0.040(3) 0.049(3) 0.013(2) -0.009(3) -0.021(3) C43 0.038(3) 0.027(2) 0.054(3) 0.003(2) -0.015(2) -0.012(2) C44 0.053(4) 0.066(4) 0.034(3) 0.006(3) 0.013(3) -0.021(3) C45 0.013(2) 0.034(2) 0.029(2) -0.0007(18) 0.0009(16) -0.0056(17) C46 0.018(2) 0.038(3) 0.053(3) -0.006(2) -0.008(2) 0.000(2) C47 0.019(2) 0.034(2) 0.035(2) 0.0042(19) -0.0016(18) -0.0014(18) C48 0.013(2) 0.052(3) 0.060(3) -0.013(3) 0.003(2) -0.012(2) C49 0.016(2) 0.026(2) 0.027(2) -0.0026(16) -0.0032(16) -0.0007(16) C50 0.018(2) 0.037(3) 0.053(3) -0.003(2) -0.014(2) 0.000(2) C51 0.021(2) 0.034(2) 0.048(3) -0.001(2) -0.015(2) -0.0005(19) C52 0.020(2) 0.028(2) 0.045(3) 0.007(2) -0.006(2) -0.0005(18) C53 0.018(2) 0.0238(19) 0.027(2) -0.0017(16) -0.0036(16) -0.0032(16) C54 0.014(2) 0.036(2) 0.032(2) 0.0051(19) -0.0042(17) -0.0054(18) C55 0.015(2) 0.037(2) 0.029(2) -0.0013(18) 0.0004(17) -0.0019(18) C56 0.033(3) 0.054(3) 0.024(2) -0.004(2) -0.0067(19) 0.006(2) C57 0.028(2) 0.027(2) 0.030(2) -0.0009(17) -0.0098(18) -0.0019(18) C58 0.028(2) 0.041(3) 0.028(2) -0.004(2) -0.0059(19) 0.001(2) C59 0.029(3) 0.052(3) 0.040(3) -0.008(2) -0.004(2) 0.005(2) C60 0.020(3) 0.097(5) 0.046(3) 0.001(3) -0.012(2) 0.002(3) C61 0.016(2) 0.028(2) 0.035(2) 0.0051(18) -0.0104(18) -0.0043(17) C62 0.025(2) 0.033(2) 0.024(2) 0.0043(17) -0.0036(17) -0.0078(19) C63 0.040(3) 0.030(2) 0.034(3) 0.0079(19) -0.010(2) -0.006(2) C64 0.058(4) 0.035(3) 0.049(3) 0.002(2) -0.017(3) 0.009(3)