data_CCDC-778899 _audit_creation_method SHELXL-97 _publ_section_references ; CrystalClear, Rigaku Corp., (1999) Altomare, A., M. Burla, M. Camalli, G. Cascarano, C. Giacovazzo A. Guagliardi, A. Moliterni, G. Polidori & R. Spagna. (1999) J. Appl. Cryst. 32, 115-119. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of Gottingen, Germany, 1997. ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C61 H61 Cl3 O12' _chemical_formula_weight 1092.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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_Int_Tables_number 14 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 21.822(2) _cell_length_b 12.3143(11) _cell_length_c 39.621(4) _cell_angle_alpha 90.00 _cell_angle_beta 97.3610(10) _cell_angle_gamma 90.00 _cell_volume 10559.5(16) _cell_formula_units_Z 8 _cell_measurement_temperature 143(1) _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_diffrn 1.374 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4592 _exptl_absorpt_coefficient_mu 0.240 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; Shape and scale corrections using equivalent reflections. Shape function based on spherical harmonics. Highest even and odd order for spherical harmonics: 4 and 3 Laue group: 2/m Friedel opposites are equivalent. ; _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7802 _diffrn_ambient_temperature 143(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'CCD Area Detector' _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method 'phi and omega rotations' _diffrn_reflns_number 58766 _diffrn_reflns_av_R_equivalents 0.0353 _diffrn_reflns_av_sigmaI/netI 0.0444 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 25.02 _reflns_number_total 18536 _reflns_number_gt 14350 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku, 1999)' _computing_data_reduction 'CrystalClear (Rigaku, 1999)' _computing_structure_solution 'SIR97 (Altomare, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0898P)^2^+7.4243P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18536 _refine_ls_number_parameters 1385 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0820 _refine_ls_R_factor_gt 0.0634 _refine_ls_wR_factor_ref 0.1835 _refine_ls_wR_factor_gt 0.1661 _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.006 _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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.16370(13) -0.1516(2) 0.35232(7) 0.0302(6) Uani 1 1 d . . . H1a H 0.1564 -0.1947 0.3317 0.040 Uiso 1 1 calc R . . H1b H 0.1538 -0.1961 0.3711 0.040 Uiso 1 1 calc R . . C2 C 0.12175(12) -0.0533(2) 0.34887(7) 0.0292(6) Uani 1 1 d . . . C3 C 0.10922(12) -0.0051(2) 0.31673(7) 0.0310(6) Uani 1 1 d . . . H3 H 0.1240 -0.0385 0.2983 0.041 Uiso 1 1 calc R . . C4 C 0.07614(12) 0.0893(2) 0.31120(7) 0.0315(6) Uani 1 1 d . . . C5 C 0.05491(12) 0.1425(2) 0.33885(7) 0.0296(6) Uani 1 1 d . . . C6 C 0.06449(12) 0.0930(2) 0.37033(7) 0.0303(6) Uani 1 1 d . . . H6 H 0.0486 0.1258 0.3885 0.040 Uiso 1 1 calc R . . C7 C 0.09689(12) -0.0038(2) 0.37602(6) 0.0284(6) Uani 1 1 d . . . C8 C 0.10308(12) -0.0509(2) 0.41198(6) 0.0304(6) Uani 1 1 d . . . H8a H 0.0636 -0.0451 0.4206 0.040 Uiso 1 1 calc R . . H8b H 0.1133 -0.1274 0.4110 0.040 Uiso 1 1 calc R . . C9 C 0.15198(12) 0.0058(2) 0.43634(6) 0.0288(6) Uani 1 1 d . . . C10 C 0.13417(13) 0.0940(3) 0.45527(7) 0.0344(7) Uani 1 1 d . . . H10 H 0.0927 0.1132 0.4533 0.046 Uiso 1 1 calc R . . C11 C 0.17670(14) 0.1532(3) 0.47682(7) 0.0356(7) Uani 1 1 d . . . C12 C 0.23909(13) 0.1244(2) 0.47923(7) 0.0335(6) Uani 1 1 d . . . C13 C 0.25645(13) 0.0356(3) 0.46183(6) 0.0331(7) Uani 1 1 d . . . H13 H 0.2979 0.0157 0.4645 0.044 Uiso 1 1 calc R . . C14 C 0.21410(13) -0.0260(2) 0.44026(6) 0.0289(6) Uani 1 1 d . . . C15 C 0.23697(13) -0.1276(2) 0.42388(6) 0.0309(6) Uani 1 1 d . . . H15a H 0.2027 -0.1777 0.4191 0.041 Uiso 1 1 calc R . . H15b H 0.2679 -0.1624 0.4401 0.041 Uiso 1 1 calc R . . C16 C 0.26480(12) -0.1070(2) 0.39104(6) 0.0279(6) Uani 1 1 d . . . C17 C 0.32664(12) -0.0754(2) 0.39383(7) 0.0305(6) Uani 1 1 d . . . H17 H 0.3488 -0.0680 0.4154 0.041 Uiso 1 1 calc R . . C18 C 0.35609(13) -0.0546(2) 0.36554(7) 0.0314(6) Uani 1 1 d . . . C19 C 0.32316(13) -0.0658(2) 0.33337(7) 0.0309(6) Uani 1 1 d . . . C20 C 0.26218(13) -0.0991(2) 0.33005(7) 0.0316(6) Uani 1 1 d . . . H20 H 0.2408 -0.1082 0.3084 0.042 Uiso 1 1 calc R . . C21 C 0.23178(12) -0.1194(2) 0.35856(6) 0.0290(6) Uani 1 1 d . . . C22 C 0.37395(13) 0.5165(2) 0.34239(7) 0.0330(6) Uani 1 1 d . . . H22a H 0.4147 0.5056 0.3356 0.044 Uiso 1 1 calc R . . H22b H 0.3654 0.5938 0.3411 0.044 Uiso 1 1 calc R . . C23 C 0.32690(13) 0.4587(2) 0.31675(7) 0.0313(6) Uani 1 1 d . . . C24 C 0.34478(14) 0.3623(2) 0.30221(7) 0.0352(7) Uani 1 1 d . . . H24 H 0.3841 0.3349 0.3090 0.047 Uiso 1 1 calc R . . C25 C 0.30547(14) 0.3063(2) 0.27793(7) 0.0355(7) Uani 1 1 d . . . C26 C 0.24735(14) 0.3487(2) 0.26665(7) 0.0335(7) Uani 1 1 d . . . C27 C 0.22952(13) 0.4447(2) 0.28065(7) 0.0328(6) Uani 1 1 d . . . H27 H 0.1908 0.4734 0.2730 0.044 Uiso 1 1 calc R . . C28 C 0.26790(13) 0.4999(2) 0.30586(7) 0.0312(6) Uani 1 1 d . . . C29 C 0.24225(13) 0.6017(2) 0.32034(7) 0.0327(6) Uani 1 1 d . . . H29a H 0.2139 0.6367 0.3028 0.044 Uiso 1 1 calc R . . H29b H 0.2759 0.6518 0.3272 0.044 Uiso 1 1 calc R . . C30 C 0.20862(12) 0.5770(2) 0.35091(7) 0.0304(6) Uani 1 1 d . . . C31 C 0.14851(12) 0.5328(2) 0.34426(7) 0.0300(6) Uani 1 1 d . . . H31 H 0.1314 0.5207 0.3218 0.040 Uiso 1 1 calc R . . C32 C 0.11496(12) 0.5073(2) 0.37003(7) 0.0301(6) Uani 1 1 d . . . C33 C 0.13948(13) 0.5301(2) 0.40396(7) 0.0321(6) Uani 1 1 d . . . C34 C 0.19829(13) 0.5724(2) 0.41065(7) 0.0321(6) Uani 1 1 d . . . H34 H 0.2146 0.5867 0.4331 0.043 Uiso 1 1 calc R . . C35 C 0.23430(12) 0.5945(2) 0.38436(7) 0.0309(6) Uani 1 1 d . . . C36 C 0.30081(12) 0.6301(2) 0.39442(7) 0.0326(6) Uani 1 1 d . . . H36a H 0.3028 0.6781 0.4140 0.043 Uiso 1 1 calc R . . H36b H 0.3147 0.6706 0.3758 0.043 Uiso 1 1 calc R . . C37 C 0.34383(12) 0.5341(2) 0.40313(7) 0.0302(6) Uani 1 1 d . . . C38 C 0.35135(12) 0.4966(2) 0.43674(7) 0.0319(6) Uani 1 1 d . . . H38 H 0.3303 0.5317 0.4526 0.042 Uiso 1 1 calc R . . C39 C 0.38849(12) 0.4102(2) 0.44729(7) 0.0322(6) Uani 1 1 d . . . C40 C 0.42033(12) 0.3562(2) 0.42361(7) 0.0312(6) Uani 1 1 d . . . C41 C 0.41368(12) 0.3925(2) 0.39034(7) 0.0302(6) Uani 1 1 d . . . H41 H 0.4349 0.3570 0.3747 0.040 Uiso 1 1 calc R . . C42 C 0.37595(12) 0.4812(2) 0.37938(7) 0.0308(6) Uani 1 1 d . . . C43 C 0.00569(15) 0.1112(3) 0.26146(8) 0.0473(8) Uani 1 1 d . . . H43a H -0.0255 0.1356 0.2751 0.063 Uiso 1 1 calc R . . H43b H 0.0007 0.0336 0.2578 0.063 Uiso 1 1 calc R . . C44 C -0.00163(15) 0.1684(3) 0.22856(8) 0.0452(8) Uani 1 1 d . . . H44 H 0.0279 0.1570 0.2140 0.060 Uiso 1 1 calc R . . C45 C -0.04771(19) 0.2346(4) 0.21867(10) 0.0708(12) Uani 1 1 d . . . H45a H -0.0779 0.2474 0.2328 0.094 Uiso 1 1 calc R . . H45b H -0.0501 0.2686 0.1976 0.094 Uiso 1 1 calc R . . C46 C 0.05001(13) 0.3278(2) 0.31931(7) 0.0329(6) Uani 1 1 d . . . H46a H 0.0379 0.3243 0.2949 0.044 Uiso 1 1 calc R . . H46b H 0.0947 0.3230 0.3237 0.044 Uiso 1 1 calc R . . C47 C 0.02847(13) 0.4330(2) 0.33306(7) 0.0336(6) Uani 1 1 d . . . H47a H 0.0364 0.4914 0.3178 0.045 Uiso 1 1 calc R . . H47b H -0.0158 0.4292 0.3334 0.045 Uiso 1 1 calc R . . C48 C 0.09983(17) 0.2604(3) 0.50041(9) 0.0569(10) Uani 1 1 d . . . H48a H 0.0747 0.2615 0.4784 0.076 Uiso 1 1 calc R . . H48b H 0.0962 0.3308 0.5110 0.076 Uiso 1 1 calc R . . C49 C 0.07611(18) 0.1744(4) 0.52216(9) 0.0593(10) Uani 1 1 d . . . H49 H 0.1025 0.1487 0.5407 0.079 Uiso 1 1 calc R . . C50 C 0.0219(2) 0.1343(5) 0.51668(12) 0.0984(18) Uani 1 1 d . . . H50a H -0.0055 0.1584 0.4983 0.131 Uiso 1 1 calc R . . H50b H 0.0097 0.0811 0.5311 0.131 Uiso 1 1 calc R . . C51 C 0.30180(14) 0.2840(3) 0.48619(7) 0.0370(7) Uani 1 1 d . . . H51a H 0.2875 0.3452 0.4985 0.049 Uiso 1 1 calc R . . H51b H 0.2849 0.2902 0.4624 0.049 Uiso 1 1 calc R . . C52 C 0.37143(14) 0.2812(3) 0.49001(7) 0.0397(7) Uani 1 1 d . . . H52a H 0.3871 0.2626 0.5133 0.053 Uiso 1 1 calc R . . H52b H 0.3846 0.2251 0.4753 0.053 Uiso 1 1 calc R . . C53 C 0.46150(14) -0.0865(3) 0.38630(8) 0.0515(9) Uani 1 1 d . . . H53a H 0.4450 -0.1234 0.4048 0.068 Uiso 1 1 calc R . . H53b H 0.4971 -0.0444 0.3958 0.068 Uiso 1 1 calc R . . C54 C 0.4798(2) -0.1671(4) 0.36152(18) 0.105(2) Uani 1 1 d . . . H54 H 0.5003 -0.1386 0.3443 0.139 Uiso 1 1 calc R . . C55 C 0.4716(2) -0.2671(4) 0.36042(16) 0.0988(18) Uani 1 1 d . . . H55a H 0.4513 -0.3011 0.3768 0.131 Uiso 1 1 calc R . . H55b H 0.4857 -0.3079 0.3432 0.131 Uiso 1 1 calc R . . C56 C 0.32666(15) 0.0232(3) 0.28004(7) 0.0435(8) Uani 1 1 d . . . H56a H 0.2824 0.0257 0.2806 0.058 Uiso 1 1 calc R . . H56b H 0.3342 -0.0013 0.2577 0.058 Uiso 1 1 calc R . . C57 C 0.35399(16) 0.1325(3) 0.28719(8) 0.0458(8) Uani 1 1 d . . . H57a H 0.3503 0.1535 0.3104 0.061 Uiso 1 1 calc R . . H57b H 0.3975 0.1316 0.2843 0.061 Uiso 1 1 calc R . . C58 C 0.14913(14) 0.3269(3) 0.23355(8) 0.0421(7) Uani 1 1 d . . . H58a H 0.1277 0.3245 0.2532 0.063 Uiso 1 1 calc R . . H58b H 0.1283 0.2811 0.2161 0.063 Uiso 1 1 calc R . . H58c H 0.1497 0.4002 0.2253 0.063 Uiso 1 1 calc R . . C59 C 0.12432(18) 0.5284(4) 0.46228(8) 0.0716(13) Uani 1 1 d . . . H59a H 0.1607 0.4862 0.4692 0.107 Uiso 1 1 calc R . . H59b H 0.0932 0.5111 0.4765 0.107 Uiso 1 1 calc R . . H59c H 0.1342 0.6043 0.4644 0.107 Uiso 1 1 calc R . . C60 C 0.48466(14) 0.2073(3) 0.41211(7) 0.0388(7) Uani 1 1 d . . . H60a H 0.4532 0.1779 0.3955 0.058 Uiso 1 1 calc R . . H60b H 0.5077 0.1491 0.4238 0.058 Uiso 1 1 calc R . . H60c H 0.5119 0.2522 0.4010 0.058 Uiso 1 1 calc R . . O1 O 0.06615(9) 0.13379(17) 0.27882(4) 0.0362(5) Uani 1 1 d . . . O2 O 0.02235(8) 0.23913(16) 0.33582(5) 0.0317(4) Uani 1 1 d . . . O3 O 0.05766(9) 0.45835(17) 0.36652(5) 0.0350(5) Uani 1 1 d . . . O4 O 0.16343(10) 0.24182(19) 0.49575(5) 0.0470(6) Uani 1 1 d . . . O5 O 0.28284(10) 0.18194(18) 0.50033(5) 0.0398(5) Uani 1 1 d . . . O6 O 0.39720(9) 0.38287(18) 0.48158(5) 0.0385(5) Uani 1 1 d . . . O7 O 0.41603(9) -0.01737(18) 0.36892(5) 0.0399(5) Uani 1 1 d . . . O8 O 0.35477(9) -0.04905(18) 0.30549(5) 0.0377(5) Uani 1 1 d . . . O9 O 0.32120(11) 0.20918(18) 0.26370(5) 0.0490(6) Uani 1 1 d . . . O10 O 0.21095(10) 0.28956(17) 0.24244(5) 0.0384(5) Uani 1 1 d . . . O11 O 0.10188(9) 0.50435(18) 0.42808(5) 0.0401(5) Uani 1 1 d . . . O12 O 0.45665(9) 0.27070(18) 0.43601(5) 0.0388(5) Uani 1 1 d . . . C61 C 0.23062(16) 0.1869(3) 0.37694(9) 0.0537(9) Uani 1 1 d . . . H61 H 0.2174 0.1136 0.3824 0.064 Uiso 1 1 calc R . . Cl1 Cl 0.21795(4) 0.20310(9) 0.33263(2) 0.0548(2) Uani 1 1 d . . . Cl2 Cl 0.18681(4) 0.28030(8) 0.39697(2) 0.0555(2) Uani 1 1 d . . . Cl3 Cl 0.30880(4) 0.19963(8) 0.39184(2) 0.0565(2) Uani 1 1 d . . . C1' C 0.40136(13) 0.3928(3) 0.58922(7) 0.0338(6) Uani 1 1 d . . . H1A' H 0.4417 0.3954 0.5814 0.045 Uiso 1 1 calc R . . H1B' H 0.3886 0.3174 0.5897 0.045 Uiso 1 1 calc R . . C2' C 0.35519(13) 0.4559(2) 0.56480(6) 0.0303(6) Uani 1 1 d . . . C3' C 0.37720(13) 0.5410(2) 0.54641(6) 0.0327(6) Uani 1 1 d . . . H3' H 0.4196 0.5528 0.5481 0.043 Uiso 1 1 calc R . . C4' C 0.33763(13) 0.6086(2) 0.52576(6) 0.0316(6) Uani 1 1 d . . . C5' C 0.27400(13) 0.5947(2) 0.52492(6) 0.0333(6) Uani 1 1 d . . . C6' C 0.25207(13) 0.5065(2) 0.54154(6) 0.0315(6) Uani 1 1 d . . . H6' H 0.2097 0.4950 0.5397 0.042 Uiso 1 1 calc R . . C7' C 0.29153(13) 0.4342(2) 0.56099(6) 0.0309(6) Uani 1 1 d . . . C8' C 0.26467(13) 0.3318(2) 0.57505(7) 0.0321(6) Uani 1 1 d . . . H8A' H 0.2337 0.3023 0.5577 0.043 Uiso 1 1 calc R . . H8B' H 0.2974 0.2783 0.5794 0.043 Uiso 1 1 calc R . . C9' C 0.23540(13) 0.3479(2) 0.60756(7) 0.0299(6) Uani 1 1 d . . . C10' C 0.17337(13) 0.3771(2) 0.60422(7) 0.0322(6) Uani 1 1 d . . . H10' H 0.1522 0.3850 0.5824 0.043 Uiso 1 1 calc R . . C11' C 0.14165(13) 0.3949(2) 0.63188(7) 0.0314(6) Uani 1 1 d . . . C12' C 0.17371(13) 0.3826(2) 0.66439(7) 0.0315(6) Uani 1 1 d . . . C13' C 0.23484(13) 0.3493(2) 0.66841(7) 0.0311(6) Uani 1 1 d . . . H13' H 0.2551 0.3380 0.6902 0.041 Uiso 1 1 calc R . . C14' C 0.26698(13) 0.3323(2) 0.64033(7) 0.0290(6) Uani 1 1 d . . . C15' C 0.33428(12) 0.2970(2) 0.64718(7) 0.0307(6) Uani 1 1 d . . . H15a' H 0.3443 0.2528 0.6284 0.041 Uiso 1 1 calc R . . H15b' H 0.3402 0.2528 0.6676 0.041 Uiso 1 1 calc R . . C16' C 0.37781(12) 0.3940(2) 0.65161(7) 0.0288(6) Uani 1 1 d . . . C17' C 0.38856(12) 0.4421(2) 0.68370(7) 0.0302(6) Uani 1 1 d . . . H17' H 0.3722 0.4095 0.7017 0.040 Uiso 1 1 calc R . . C18' C 0.42255(12) 0.5364(2) 0.68969(6) 0.0305(6) Uani 1 1 d . . . C19' C 0.44526(12) 0.5884(2) 0.66262(7) 0.0284(6) Uani 1 1 d . . . C20' C 0.43814(12) 0.5379(2) 0.63115(7) 0.0299(6) Uani 1 1 d . . . H20' H 0.4556 0.5700 0.6134 0.040 Uiso 1 1 calc R . . C21' C 0.40569(12) 0.4407(2) 0.62506(7) 0.0297(6) Uani 1 1 d . . . C22' C 0.25386(13) 1.0497(2) 0.68030(7) 0.0308(6) Uani 1 1 d . . . H22a' H 0.2811 1.0840 0.6985 0.041 Uiso 1 1 calc R . . H22b' H 0.2208 1.1003 0.6729 0.041 Uiso 1 1 calc R . . C23' C 0.29007(12) 1.0271(2) 0.65061(6) 0.0286(6) Uani 1 1 d . . . C24' C 0.34940(12) 0.9827(2) 0.65779(7) 0.0295(6) Uani 1 1 d . . . H24' H 0.3650 0.9684 0.6803 0.039 Uiso 1 1 calc R . . C25' C 0.38543(12) 0.9594(2) 0.63240(7) 0.0295(6) Uani 1 1 d . . . C26' C 0.36250(12) 0.9872(2) 0.59858(6) 0.0290(6) Uani 1 1 d . . . C27' C 0.30385(12) 1.0290(2) 0.59140(7) 0.0295(6) Uani 1 1 d . . . H27' H 0.2888 1.0460 0.5690 0.039 Uiso 1 1 calc R . . C28' C 0.26620(12) 1.0465(2) 0.61695(6) 0.0278(6) Uani 1 1 d . . . C29' C 0.19943(12) 1.0784(2) 0.60592(7) 0.0298(6) Uani 1 1 d . . . H29a' H 0.1974 1.1258 0.5862 0.040 Uiso 1 1 calc R . . H29b' H 0.1839 1.1183 0.6241 0.040 Uiso 1 1 calc R . . C30' C 0.15882(11) 0.9790(2) 0.59700(6) 0.0275(6) Uani 1 1 d . . . C31' C 0.15912(12) 0.9345(2) 0.56450(7) 0.0301(6) Uani 1 1 d . . . H31' H 0.1835 0.9669 0.5497 0.040 Uiso 1 1 calc R . . C32' C 0.12474(12) 0.8451(2) 0.55368(6) 0.0309(6) Uani 1 1 d . . . C33' C 0.08560(12) 0.7993(2) 0.57532(7) 0.0320(6) Uani 1 1 d . . . C34' C 0.08579(12) 0.8409(2) 0.60769(7) 0.0315(6) Uani 1 1 d . . . H34' H 0.0605 0.8093 0.6222 0.042 Uiso 1 1 calc R . . C35' C 0.12301(12) 0.9296(2) 0.61940(7) 0.0292(6) Uani 1 1 d . . . C36' C 0.12178(13) 0.9661(2) 0.65613(7) 0.0324(6) Uani 1 1 d . . . H36a' H 0.0805 0.9547 0.6620 0.043 Uiso 1 1 calc R . . H36b' H 0.1302 1.0434 0.6575 0.043 Uiso 1 1 calc R . . C37' C 0.16781(13) 0.9079(2) 0.68238(7) 0.0305(6) Uani 1 1 d . . . C38' C 0.14963(13) 0.8106(2) 0.69659(7) 0.0336(6) Uani 1 1 d . . . H38' H 0.1104 0.7832 0.6893 0.045 Uiso 1 1 calc R . . C39' C 0.18758(14) 0.7540(2) 0.72091(7) 0.0327(6) Uani 1 1 d . . . C40' C 0.24599(13) 0.7957(2) 0.73293(6) 0.0306(6) Uani 1 1 d . . . C41' C 0.26410(13) 0.8922(2) 0.71950(6) 0.0311(6) Uani 1 1 d . . . H41' H 0.3026 0.9208 0.7277 0.041 Uiso 1 1 calc R . . C42' C 0.22652(12) 0.9486(2) 0.69399(6) 0.0293(6) Uani 1 1 d . . . C43' C 0.42148(14) 0.6887(3) 0.50115(7) 0.0415(8) Uani 1 1 d . . . H43a' H 0.4333 0.6177 0.4936 0.055 Uiso 1 1 calc R . . H43b' H 0.4465 0.7051 0.5226 0.055 Uiso 1 1 calc R . . C44' C 0.43145(15) 0.7719(3) 0.47541(8) 0.0491(9) Uani 1 1 d . . . H44' H 0.4057 0.7715 0.4548 0.065 Uiso 1 1 calc R . . C45' C 0.47499(17) 0.8465(3) 0.48031(9) 0.0586(10) Uani 1 1 d . . . H45a' H 0.5013 0.8485 0.5007 0.078 Uiso 1 1 calc R . . H45b' H 0.4794 0.8970 0.4634 0.078 Uiso 1 1 calc R . . C46' C 0.23355(14) 0.7742(2) 0.51498(7) 0.0348(7) Uani 1 1 d . . . H46a' H 0.2659 0.8111 0.5048 0.046 Uiso 1 1 calc R . . H46b' H 0.2422 0.7816 0.5395 0.046 Uiso 1 1 calc R . . C47' C 0.17177(13) 0.8234(3) 0.50251(7) 0.0346(7) Uani 1 1 d . . . H47a' H 0.1758 0.9018 0.5026 0.046 Uiso 1 1 calc R . . H47b' H 0.1595 0.8006 0.4792 0.046 Uiso 1 1 calc R . . C48' C 0.03845(15) 0.3694(3) 0.60654(8) 0.0477(8) Uani 1 1 d D . . H48a' H 0.0575 0.3364 0.5882 0.063 Uiso 0.65 1 calc PR A 1 H48b' H 0.0039 0.4141 0.5970 0.063 Uiso 0.65 1 calc PR A 1 H48a" H 0.0519 0.3770 0.5843 0.063 Uiso 0.35 1 calc PR A 2 H48b" H 0.0002 0.4102 0.6055 0.063 Uiso 0.35 1 calc PR A 2 C49' C 0.0182(3) 0.2831(5) 0.63104(18) 0.0589(15) Uani 0.65 1 d PD B 1 H49' H -0.0062 0.3085 0.6469 0.078 Uiso 0.65 1 calc PR B 1 C49" C 0.0200(4) 0.2568(6) 0.6084(3) 0.050(3) Uani 0.35 1 d PD B 2 H49" H -0.0025 0.2303 0.5886 0.067 Uiso 0.35 1 calc PR B 2 C50' C 0.0294(2) 0.1879(5) 0.63247(16) 0.112(2) Uani 1 1 d D . . H50a' H 0.0536 0.1570 0.6173 0.149 Uiso 0.65 1 calc PR B 1 H50b' H 0.0140 0.1449 0.6487 0.149 Uiso 0.65 1 calc PR B 1 H50a" H 0.0516 0.2079 0.6532 0.149 Uiso 0.35 1 calc PR B 2 H50b" H 0.0141 0.1176 0.6294 0.149 Uiso 0.35 1 calc PR B 2 C51' C 0.16760(14) 0.4698(3) 0.71794(7) 0.0385(7) Uani 1 1 d . . . H51a' H 0.2121 0.4724 0.7182 0.051 Uiso 1 1 calc R . . H51b' H 0.1588 0.4450 0.7400 0.051 Uiso 1 1 calc R . . C52' C 0.14039(15) 0.5803(3) 0.71056(8) 0.0418(7) Uani 1 1 d . . . H52a' H 0.1454 0.6018 0.6875 0.056 Uiso 1 1 calc R . . H52b' H 0.0966 0.5794 0.7127 0.056 Uiso 1 1 calc R . . C53' C 0.4914(2) 0.5571(4) 0.74072(10) 0.0856(16) Uani 1 1 d . . . H53a' H 0.4941 0.4806 0.7465 0.114 Uiso 1 1 calc R . . H53b' H 0.5232 0.5734 0.7265 0.114 Uiso 1 1 calc R . . C54' C 0.5010(2) 0.6200(4) 0.77068(11) 0.0759(13) Uani 1 1 d . . . H54' H 0.4710 0.6212 0.7854 0.101 Uiso 1 1 calc R . . C55' C 0.5522(2) 0.6775(5) 0.77809(14) 0.115(2) Uani 1 1 d . . . H55a' H 0.5823 0.6766 0.7635 0.153 Uiso 1 1 calc R . . H55b' H 0.5581 0.7187 0.7979 0.153 Uiso 1 1 calc R . . C56' C 0.44829(13) 0.7735(2) 0.68236(7) 0.0328(6) Uani 1 1 d . . . H56a' H 0.4593 0.7682 0.7068 0.044 Uiso 1 1 calc R . . H56b' H 0.4037 0.7682 0.6773 0.044 Uiso 1 1 calc R . . C57' C 0.46996(12) 0.8811(2) 0.66985(7) 0.0306(6) Uani 1 1 d . . . H57a' H 0.4610 0.9375 0.6856 0.041 Uiso 1 1 calc R . . H57b' H 0.5144 0.8782 0.6701 0.041 Uiso 1 1 calc R . . C58' C 0.37870(14) 0.9888(3) 0.54046(7) 0.0468(8) Uani 1 1 d . . . H58a' H 0.3430 0.9443 0.5338 0.070 Uiso 1 1 calc R . . H58b' H 0.4099 0.9730 0.5261 0.070 Uiso 1 1 calc R . . H58c' H 0.3673 1.0640 0.5381 0.070 Uiso 1 1 calc R . . C59' C 0.01741(15) 0.6544(3) 0.58454(8) 0.0431(8) Uani 1 1 d . . . H59a' H 0.0451 0.6305 0.6039 0.065 Uiso 1 1 calc R . . H59b' H -0.0021 0.5926 0.5729 0.065 Uiso 1 1 calc R . . H59c' H -0.0136 0.7009 0.5920 0.065 Uiso 1 1 calc R . . C60' C 0.34441(14) 0.7730(3) 0.76595(8) 0.0413(7) Uani 1 1 d . . . H60a' H 0.3658 0.7702 0.7462 0.062 Uiso 1 1 calc R . . H60b' H 0.3651 0.7273 0.7835 0.062 Uiso 1 1 calc R . . H60c' H 0.3440 0.8464 0.7741 0.062 Uiso 1 1 calc R . . O1' O 0.35697(9) 0.68937(17) 0.50547(5) 0.0373(5) Uani 1 1 d . . . O2' O 0.23169(9) 0.66037(17) 0.50556(5) 0.0358(5) Uani 1 1 d . . . O3' O 0.12430(9) 0.79380(17) 0.52255(5) 0.0367(5) Uani 1 1 d . . . O4' O 0.08149(9) 0.42960(18) 0.62843(5) 0.0415(5) Uani 1 1 d . B . O5' O 0.14098(9) 0.39739(18) 0.69203(5) 0.0376(5) Uani 1 1 d . . . O6' O 0.17187(11) 0.65568(18) 0.73449(5) 0.0443(5) Uani 1 1 d . . . O7' O 0.43025(9) 0.58120(17) 0.72212(4) 0.0367(5) Uani 1 1 d . . . O8' O 0.47711(9) 0.68641(16) 0.66570(5) 0.0322(4) Uani 1 1 d . . . O9' O 0.44244(8) 0.91021(16) 0.63641(4) 0.0321(4) Uani 1 1 d . . . O10' O 0.40201(9) 0.96671(18) 0.57475(4) 0.0363(5) Uani 1 1 d . . . O11' O 0.05114(10) 0.71275(18) 0.56202(5) 0.0410(5) Uani 1 1 d . . . O12' O 0.28199(9) 0.73570(17) 0.75705(5) 0.0366(5) Uani 1 1 d . . . C61' C 0.27318(14) 0.6356(3) 0.62562(7) 0.0388(7) Uani 1 1 d . . . H61' H 0.2849 0.5614 0.6201 0.047 Uiso 1 1 calc R . . Cl1' Cl 0.32163(4) 0.72699(7) 0.607847(19) 0.0478(2) Uani 1 1 d . . . Cl2' Cl 0.19623(4) 0.65716(8) 0.60865(2) 0.0540(2) Uani 1 1 d . . . Cl3' Cl 0.28134(4) 0.65031(8) 0.670314(19) 0.0491(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0348(15) 0.0229(15) 0.0334(14) -0.0011(11) 0.0059(11) 0.0010(12) C2 0.0259(14) 0.0281(16) 0.0330(13) -0.0035(12) 0.0016(11) -0.0051(12) C3 0.0285(14) 0.0324(17) 0.0319(13) -0.0045(12) 0.0034(11) -0.0012(13) C4 0.0275(14) 0.0338(17) 0.0321(14) 0.0008(12) 0.0001(11) -0.0015(13) C5 0.0271(14) 0.0268(16) 0.0341(14) -0.0012(11) 0.0009(11) 0.0020(12) C6 0.0232(13) 0.0345(17) 0.0337(14) -0.0019(12) 0.0053(11) -0.0021(12) C7 0.0229(13) 0.0276(16) 0.0341(14) 0.0014(12) 0.0005(10) -0.0042(12) C8 0.0289(14) 0.0305(16) 0.0325(14) 0.0008(12) 0.0067(11) -0.0004(12) C9 0.0323(14) 0.0267(15) 0.0278(13) 0.0056(11) 0.0051(11) 0.0006(12) C10 0.0340(15) 0.0368(18) 0.0327(14) 0.0022(13) 0.0051(12) 0.0066(13) C11 0.0409(17) 0.0333(17) 0.0327(14) -0.0014(12) 0.0053(12) 0.0050(14) C12 0.0379(16) 0.0349(17) 0.0275(13) -0.0001(12) 0.0035(11) -0.0032(13) C13 0.0306(15) 0.0406(18) 0.0281(13) 0.0048(12) 0.0037(11) -0.0001(13) C14 0.0337(15) 0.0257(15) 0.0279(13) 0.0046(11) 0.0061(11) 0.0013(12) C15 0.0310(14) 0.0307(16) 0.0312(13) 0.0056(12) 0.0043(11) 0.0025(12) C16 0.0304(14) 0.0233(15) 0.0303(13) 0.0005(11) 0.0050(11) 0.0042(12) C17 0.0301(14) 0.0304(16) 0.0309(13) 0.0006(12) 0.0035(11) 0.0024(12) C18 0.0289(14) 0.0263(16) 0.0390(15) 0.0025(12) 0.0044(11) -0.0006(12) C19 0.0383(16) 0.0237(15) 0.0322(14) 0.0030(11) 0.0101(12) 0.0049(13) C20 0.0355(15) 0.0295(16) 0.0294(13) -0.0022(12) 0.0030(11) 0.0038(13) C21 0.0306(14) 0.0239(15) 0.0327(13) -0.0022(11) 0.0052(11) 0.0039(12) C22 0.0299(14) 0.0307(17) 0.0392(15) 0.0009(12) 0.0073(12) 0.0007(13) C23 0.0346(15) 0.0284(16) 0.0320(14) 0.0040(12) 0.0080(11) -0.0018(13) C24 0.0362(16) 0.0344(18) 0.0351(14) 0.0039(13) 0.0050(12) 0.0038(13) C25 0.0455(17) 0.0282(17) 0.0335(14) 0.0006(12) 0.0072(12) -0.0002(14) C26 0.0421(17) 0.0287(16) 0.0297(13) 0.0044(12) 0.0041(12) -0.0054(13) C27 0.0346(15) 0.0313(17) 0.0323(14) 0.0048(12) 0.0042(11) -0.0004(13) C28 0.0339(15) 0.0260(16) 0.0341(14) 0.0057(12) 0.0060(11) -0.0010(12) C29 0.0309(15) 0.0269(16) 0.0399(15) 0.0009(12) 0.0027(12) -0.0002(12) C30 0.0284(14) 0.0234(15) 0.0396(15) -0.0007(12) 0.0043(11) 0.0039(12) C31 0.0303(14) 0.0240(15) 0.0345(14) -0.0002(11) -0.0002(11) 0.0018(12) C32 0.0243(13) 0.0245(15) 0.0402(15) -0.0007(12) -0.0009(11) 0.0007(12) C33 0.0288(14) 0.0297(16) 0.0382(15) -0.0011(12) 0.0059(11) -0.0021(12) C34 0.0311(15) 0.0274(16) 0.0370(14) -0.0023(12) 0.0011(11) -0.0010(12) C35 0.0272(14) 0.0220(15) 0.0429(15) -0.0032(12) 0.0020(12) 0.0023(12) C36 0.0275(14) 0.0266(16) 0.0431(15) -0.0063(12) 0.0016(12) -0.0007(12) C37 0.0228(13) 0.0284(16) 0.0389(14) -0.0063(12) 0.0017(11) -0.0028(12) C38 0.0268(14) 0.0313(16) 0.0378(14) -0.0083(12) 0.0049(11) -0.0012(13) C39 0.0278(14) 0.0350(17) 0.0328(14) -0.0052(12) 0.0002(11) -0.0036(13) C40 0.0259(14) 0.0293(16) 0.0377(14) -0.0025(12) 0.0014(11) 0.0003(12) C41 0.0243(13) 0.0306(16) 0.0362(14) -0.0053(12) 0.0057(11) -0.0025(12) C42 0.0250(13) 0.0297(16) 0.0376(14) -0.0035(12) 0.0035(11) -0.0054(12) C43 0.0422(18) 0.050(2) 0.0459(17) -0.0014(15) -0.0080(14) -0.0058(16) C44 0.0443(18) 0.050(2) 0.0388(16) -0.0001(15) -0.0026(13) -0.0002(16) C45 0.064(3) 0.089(3) 0.055(2) 0.001(2) -0.0051(18) 0.033(2) C46 0.0349(15) 0.0292(16) 0.0336(14) 0.0004(12) 0.0007(11) -0.0007(13) C47 0.0299(14) 0.0325(17) 0.0359(14) 0.0019(12) -0.0051(11) 0.0011(13) C48 0.058(2) 0.054(2) 0.056(2) -0.0145(18) 0.0002(17) 0.0229(19) C49 0.050(2) 0.076(3) 0.053(2) -0.0072(19) 0.0090(16) 0.011(2) C50 0.074(3) 0.144(6) 0.080(3) -0.006(3) 0.021(3) -0.005(3) C51 0.0405(17) 0.0343(18) 0.0362(15) -0.0045(13) 0.0043(12) 0.0003(14) C52 0.0391(17) 0.0397(19) 0.0403(16) 0.0024(14) 0.0051(13) 0.0071(14) C53 0.0311(16) 0.066(3) 0.0555(19) 0.0220(18) 0.0002(14) -0.0076(17) C54 0.049(3) 0.059(3) 0.204(6) -0.024(4) 0.012(3) 0.005(2) C55 0.050(3) 0.067(3) 0.172(5) 0.002(3) -0.015(3) -0.018(2) C56 0.0452(18) 0.053(2) 0.0334(15) 0.0067(14) 0.0073(13) 0.0002(16) C57 0.0479(19) 0.041(2) 0.0465(17) -0.0047(15) -0.0023(14) 0.0050(16) C58 0.0391(17) 0.043(2) 0.0433(16) -0.0033(14) 0.0022(13) -0.0040(15) C59 0.062(2) 0.115(4) 0.0378(18) -0.008(2) 0.0057(16) -0.039(3) C60 0.0391(17) 0.0340(18) 0.0436(16) -0.0032(13) 0.0070(13) 0.0089(14) O1 0.0340(11) 0.0427(13) 0.0308(10) 0.0027(9) -0.0005(8) 0.0007(9) O2 0.0280(10) 0.0266(11) 0.0406(10) 0.0033(8) 0.0048(8) 0.0009(8) O3 0.0270(10) 0.0408(13) 0.0363(10) -0.0044(9) 0.0006(8) -0.0066(9) O4 0.0478(13) 0.0450(14) 0.0475(12) -0.0149(10) 0.0037(10) 0.0092(11) O5 0.0441(12) 0.0403(13) 0.0334(10) -0.0025(9) -0.0016(9) -0.0054(10) O6 0.0398(11) 0.0427(13) 0.0324(10) -0.0023(9) 0.0022(8) -0.0006(10) O7 0.0303(11) 0.0391(13) 0.0504(12) 0.0084(10) 0.0053(9) -0.0045(10) O8 0.0403(11) 0.0402(13) 0.0347(10) 0.0057(9) 0.0133(9) 0.0036(10) O9 0.0669(16) 0.0374(13) 0.0390(11) -0.0054(10) -0.0071(10) 0.0182(12) O10 0.0415(12) 0.0358(12) 0.0366(10) -0.0038(9) 0.0008(9) -0.0037(10) O11 0.0324(11) 0.0517(14) 0.0356(10) -0.0009(9) 0.0024(8) -0.0114(10) O12 0.0397(12) 0.0401(13) 0.0361(10) -0.0005(9) 0.0027(9) 0.0142(10) C61 0.050(2) 0.056(2) 0.0543(19) -0.0011(17) 0.0048(16) 0.0038(18) Cl1 0.0448(5) 0.0748(7) 0.0447(4) 0.0043(4) 0.0054(3) -0.0052(4) Cl2 0.0582(5) 0.0538(6) 0.0554(5) 0.0007(4) 0.0111(4) 0.0167(4) Cl3 0.0370(4) 0.0609(6) 0.0687(5) -0.0052(4) -0.0039(4) -0.0028(4) C1' 0.0310(15) 0.0330(17) 0.0383(15) -0.0015(13) 0.0076(12) 0.0020(13) C2' 0.0356(15) 0.0265(16) 0.0293(13) -0.0060(11) 0.0065(11) 0.0031(12) C3' 0.0316(15) 0.0355(17) 0.0314(14) -0.0040(12) 0.0062(11) -0.0016(13) C4' 0.0354(15) 0.0309(16) 0.0293(13) -0.0024(12) 0.0073(11) -0.0035(13) C5' 0.0364(15) 0.0352(17) 0.0276(13) -0.0027(12) 0.0020(11) -0.0007(13) C6' 0.0298(14) 0.0339(17) 0.0309(13) -0.0050(12) 0.0039(11) -0.0028(13) C7' 0.0344(15) 0.0296(16) 0.0295(13) -0.0062(12) 0.0067(11) -0.0033(13) C8' 0.0345(15) 0.0291(16) 0.0325(14) -0.0047(12) 0.0038(11) -0.0005(13) C9' 0.0322(14) 0.0240(15) 0.0335(14) -0.0009(11) 0.0043(11) -0.0017(12) C10' 0.0344(15) 0.0299(16) 0.0318(14) -0.0001(12) 0.0021(11) -0.0033(13) C11' 0.0296(14) 0.0260(16) 0.0384(14) -0.0001(12) 0.0035(11) -0.0008(12) C12' 0.0365(15) 0.0256(15) 0.0334(14) -0.0014(12) 0.0082(11) -0.0066(13) C13' 0.0334(15) 0.0271(16) 0.0322(14) 0.0004(12) 0.0020(11) -0.0017(12) C14' 0.0314(14) 0.0204(14) 0.0350(14) 0.0003(11) 0.0033(11) -0.0040(12) C15' 0.0300(14) 0.0252(16) 0.0367(14) 0.0022(12) 0.0032(11) 0.0003(12) C16' 0.0251(13) 0.0252(15) 0.0354(14) 0.0019(12) 0.0017(11) 0.0034(12) C17' 0.0267(14) 0.0296(16) 0.0341(14) 0.0061(12) 0.0032(11) 0.0025(12) C18' 0.0282(14) 0.0315(16) 0.0303(13) 0.0017(12) -0.0018(11) 0.0011(12) C19' 0.0219(13) 0.0276(15) 0.0348(14) 0.0002(12) 0.0002(10) 0.0003(12) C20' 0.0263(14) 0.0297(16) 0.0342(14) 0.0021(12) 0.0057(11) 0.0009(12) C21' 0.0236(13) 0.0287(16) 0.0362(14) 0.0001(12) 0.0014(11) 0.0031(12) C22' 0.0314(14) 0.0274(16) 0.0332(14) -0.0017(12) 0.0033(11) 0.0030(12) C23' 0.0283(14) 0.0239(15) 0.0336(13) -0.0016(11) 0.0037(11) -0.0056(12) C24' 0.0322(14) 0.0257(15) 0.0299(13) 0.0015(11) 0.0020(11) -0.0026(12) C25' 0.0279(14) 0.0254(15) 0.0342(14) 0.0029(11) -0.0001(11) -0.0014(12) C26' 0.0278(14) 0.0258(15) 0.0339(14) 0.0006(11) 0.0064(11) -0.0012(12) C27' 0.0285(14) 0.0277(16) 0.0313(13) 0.0040(11) 0.0001(11) -0.0011(12) C28' 0.0284(14) 0.0198(14) 0.0351(14) 0.0019(11) 0.0031(11) -0.0027(11) C29' 0.0287(14) 0.0249(15) 0.0354(14) 0.0020(12) 0.0030(11) 0.0003(12) C30' 0.0208(13) 0.0250(15) 0.0360(14) 0.0043(11) 0.0004(10) 0.0022(11) C31' 0.0275(14) 0.0277(16) 0.0347(14) 0.0049(12) 0.0029(11) -0.0036(12) C32' 0.0291(14) 0.0315(17) 0.0314(13) 0.0057(12) 0.0015(11) 0.0012(12) C33' 0.0234(13) 0.0300(16) 0.0413(15) 0.0024(12) -0.0007(11) -0.0049(12) C34' 0.0249(14) 0.0328(17) 0.0370(14) 0.0055(12) 0.0051(11) 0.0016(12) C35' 0.0239(13) 0.0284(16) 0.0350(14) 0.0020(12) 0.0031(11) 0.0035(12) C36' 0.0282(14) 0.0303(16) 0.0392(15) 0.0004(12) 0.0069(11) 0.0032(12) C37' 0.0328(15) 0.0281(16) 0.0317(13) -0.0035(12) 0.0085(11) 0.0046(12) C38' 0.0304(15) 0.0364(18) 0.0347(14) -0.0029(13) 0.0073(11) -0.0027(13) C39' 0.0393(16) 0.0284(16) 0.0316(14) 0.0005(12) 0.0085(12) -0.0043(13) C40' 0.0351(15) 0.0310(16) 0.0265(13) -0.0019(11) 0.0073(11) 0.0029(13) C41' 0.0319(15) 0.0300(16) 0.0322(14) -0.0051(12) 0.0071(11) 0.0003(13) C42' 0.0306(14) 0.0273(16) 0.0313(13) -0.0034(11) 0.0081(11) 0.0004(12) C43' 0.0338(16) 0.051(2) 0.0400(16) 0.0022(14) 0.0060(12) -0.0073(15) C44' 0.0425(18) 0.066(3) 0.0384(16) 0.0104(16) 0.0055(14) -0.0088(18) C45' 0.054(2) 0.071(3) 0.052(2) 0.0119(18) 0.0130(16) -0.015(2) C46' 0.0375(16) 0.0288(16) 0.0371(15) 0.0005(12) 0.0012(12) -0.0026(13) C47' 0.0408(16) 0.0336(17) 0.0297(13) 0.0044(12) 0.0052(12) -0.0032(14) C48' 0.0324(16) 0.049(2) 0.060(2) -0.0124(16) -0.0001(14) 0.0031(15) C49' 0.039(3) 0.050(4) 0.085(5) 0.003(4) 0.000(3) 0.001(3) C49" 0.027(5) 0.035(6) 0.085(8) -0.031(6) -0.008(5) 0.001(4) C50' 0.047(3) 0.109(5) 0.176(6) 0.066(4) -0.001(3) 0.016(3) C51' 0.0391(16) 0.0424(19) 0.0333(14) -0.0027(13) 0.0026(12) -0.0017(14) C52' 0.0415(17) 0.0412(19) 0.0406(16) 0.0014(14) -0.0021(13) -0.0082(15) C53' 0.134(4) 0.055(3) 0.054(2) -0.0093(19) -0.039(2) 0.038(3) C54' 0.081(3) 0.071(3) 0.070(3) 0.004(2) -0.012(2) -0.003(3) C55' 0.095(4) 0.121(5) 0.112(4) 0.047(3) -0.056(3) -0.072(4) C56' 0.0356(15) 0.0299(16) 0.0325(14) -0.0005(12) 0.0025(11) 0.0017(13) C57' 0.0267(14) 0.0279(16) 0.0352(14) 0.0014(12) -0.0044(11) -0.0008(12) C58' 0.0372(17) 0.071(3) 0.0323(15) 0.0052(15) 0.0062(12) 0.0037(17) C59' 0.0411(17) 0.0367(19) 0.0516(18) 0.0062(15) 0.0062(14) -0.0111(15) C60' 0.0369(17) 0.0411(19) 0.0446(16) 0.0046(14) 0.0002(13) 0.0015(15) O1' 0.0365(11) 0.0399(13) 0.0362(10) 0.0061(9) 0.0071(8) -0.0035(10) O2' 0.0378(11) 0.0333(12) 0.0344(10) 0.0011(9) -0.0029(8) -0.0010(9) O3' 0.0348(11) 0.0405(13) 0.0345(10) -0.0016(9) 0.0030(8) -0.0089(9) O4' 0.0312(11) 0.0441(13) 0.0480(12) -0.0094(10) 0.0005(9) 0.0063(10) O5' 0.0373(11) 0.0408(13) 0.0357(10) -0.0046(9) 0.0091(8) -0.0030(10) O6' 0.0594(14) 0.0348(13) 0.0361(11) 0.0031(9) -0.0043(9) -0.0150(11) O7' 0.0385(11) 0.0394(13) 0.0303(10) -0.0016(9) -0.0029(8) -0.0066(10) O8' 0.0317(10) 0.0265(11) 0.0387(10) -0.0011(8) 0.0057(8) -0.0041(9) O9' 0.0263(10) 0.0358(12) 0.0337(10) 0.0057(8) 0.0018(8) 0.0055(9) O10' 0.0297(10) 0.0483(13) 0.0313(10) 0.0041(9) 0.0057(8) 0.0058(9) O11' 0.0430(12) 0.0392(13) 0.0402(11) 0.0010(9) 0.0025(9) -0.0178(10) O12' 0.0393(11) 0.0345(12) 0.0351(10) 0.0052(9) 0.0016(8) -0.0005(10) C61' 0.0368(16) 0.0354(18) 0.0435(16) -0.0038(13) 0.0019(13) 0.0019(14) Cl1' 0.0491(5) 0.0486(5) 0.0450(4) -0.0002(4) 0.0033(3) -0.0098(4) Cl2' 0.0358(4) 0.0556(6) 0.0668(5) 0.0023(4) -0.0081(4) 0.0020(4) Cl3' 0.0417(4) 0.0657(6) 0.0404(4) -0.0045(4) 0.0075(3) 0.0043(4) 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 1.514(4) . ? C1 C21 1.527(4) . ? C2 C3 1.400(4) . ? C2 C7 1.404(4) . ? C3 C4 1.371(4) . ? C4 O1 1.386(3) . ? C4 C5 1.405(4) . ? C5 C6 1.380(4) . ? C5 O2 1.384(3) . ? C6 C7 1.390(4) . ? C7 C8 1.528(4) . ? C8 C9 1.514(4) . ? C9 C14 1.400(4) . ? C9 C10 1.403(4) . ? C10 C11 1.386(4) . ? C11 O4 1.375(4) . ? C11 C12 1.398(4) . ? C12 C13 1.371(4) . ? C12 O5 1.381(3) . ? C13 C14 1.399(4) . ? C14 C15 1.523(4) . ? C15 C16 1.526(4) . ? C16 C17 1.395(4) . ? C16 C21 1.401(4) . ? C17 C18 1.386(4) . ? C18 O7 1.376(3) . ? C18 C19 1.388(4) . ? C19 C20 1.383(4) . ? C19 O8 1.391(3) . ? C20 C21 1.404(4) . ? C22 C42 1.524(4) . ? C22 C23 1.525(4) . ? C23 C24 1.396(4) . ? C23 C28 1.400(4) . ? C24 C25 1.388(4) . ? C25 O9 1.384(4) . ? C25 C26 1.391(4) . ? C26 O10 1.373(3) . ? C26 C27 1.383(4) . ? C27 C28 1.395(4) . ? C28 C29 1.515(4) . ? C29 C30 1.525(4) . ? C30 C35 1.388(4) . ? C30 C31 1.414(4) . ? C31 C32 1.367(4) . ? C32 O3 1.379(3) . ? C32 C33 1.410(4) . ? C33 O11 1.374(3) . ? C33 C34 1.379(4) . ? C34 C35 1.409(4) . ? C35 C36 1.520(4) . ? C36 C37 1.522(4) . ? C37 C38 1.399(4) . ? C37 C42 1.403(4) . ? C38 C39 1.370(4) . ? C39 O6 1.388(3) . ? C39 C40 1.404(4) . ? C40 O12 1.371(3) . ? C40 C41 1.382(4) . ? C41 C42 1.403(4) . ? C43 O1 1.435(4) . ? C43 C44 1.472(4) . ? C44 C45 1.315(5) . ? C46 O2 1.444(3) . ? C46 C47 1.504(4) . ? C47 O3 1.430(3) . ? C48 O4 1.442(4) . ? C48 C49 1.499(6) . ? C49 C50 1.274(6) . ? C51 O5 1.457(4) . ? C51 C52 1.508(4) . ? C52 O6 1.429(4) . ? C53 O7 1.417(4) . ? C53 C54 1.486(6) . ? C54 C55 1.245(6) . ? C56 O8 1.423(4) . ? C56 C57 1.485(5) . ? C57 O9 1.449(4) . ? C58 O10 1.426(4) . ? C59 O11 1.412(4) . ? C60 O12 1.424(3) . ? C61 Cl3 1.739(4) . ? C61 Cl2 1.750(4) . ? C61 Cl1 1.753(3) . ? C1' C2' 1.518(4) . ? C1' C21' 1.529(4) . ? C2' C3' 1.396(4) . ? C2' C7' 1.404(4) . ? C3' C4' 1.388(4) . ? C4' O1' 1.379(3) . ? C4' C5' 1.395(4) . ? C5' O2' 1.383(3) . ? C5' C6' 1.387(4) . ? C6' C7' 1.399(4) . ? C7' C8' 1.526(4) . ? C8' C9' 1.522(4) . ? C9' C10' 1.391(4) . ? C9' C14' 1.403(4) . ? C10' C11' 1.387(4) . ? C11' O4' 1.371(3) . ? C11' C12' 1.393(4) . ? C12' C13' 1.385(4) . ? C12' O5' 1.394(3) . ? C13' C14' 1.405(4) . ? C14' C15' 1.522(4) . ? C15' C16' 1.522(4) . ? C16' C17' 1.395(4) . ? C16' C21' 1.404(4) . ? C17' C18' 1.382(4) . ? C18' O7' 1.389(3) . ? C18' C19' 1.393(4) . ? C19' C20' 1.384(4) . ? C19' O8' 1.391(3) . ? C20' C21' 1.396(4) . ? C22' C42' 1.511(4) . ? C22' C23' 1.525(4) . ? C23' C28' 1.389(4) . ? C23' C24' 1.401(4) . ? C24' C25' 1.384(4) . ? C25' O9' 1.375(3) . ? C25' C26' 1.411(4) . ? C26' C27' 1.375(4) . ? C26' O10' 1.381(3) . ? C27' C28' 1.400(4) . ? C28' C29' 1.518(4) . ? C29' C30' 1.526(4) . ? C30' C35' 1.395(4) . ? C30' C31' 1.400(4) . ? C31' C32' 1.370(4) . ? C32' O3' 1.385(3) . ? C32' C33' 1.404(4) . ? C33' O11' 1.370(3) . ? C33' C34' 1.381(4) . ? C34' C35' 1.404(4) . ? C35' C36' 1.526(4) . ? C36' C37' 1.529(4) . ? C37' C42' 1.398(4) . ? C37' C38' 1.403(4) . ? C38' C39' 1.376(4) . ? C39' O6' 1.386(3) . ? C39' C40' 1.400(4) . ? C40' O12' 1.373(3) . ? C40' C41' 1.380(4) . ? C41' C42' 1.402(4) . ? C43' O1' 1.440(3) . ? C43' C44' 1.481(4) . ? C44' C45' 1.318(5) . ? C46' O2' 1.450(4) . ? C46' C47' 1.503(4) . ? C47' O3' 1.431(3) . ? C48' O4' 1.405(4) . ? C48' C49" 1.448(7) . ? C48' C49' 1.542(6) . ? C49' C50' 1.198(7) . ? C49" C50' 1.275(8) . ? C51' O5' 1.426(3) . ? C51' C52' 1.499(5) . ? C52' O6' 1.437(4) . ? C53' C54' 1.411(6) . ? C53' O7' 1.471(5) . ? C54' C55' 1.323(6) . ? C56' O8' 1.445(3) . ? C56' C57' 1.511(4) . ? C57' O9' 1.429(3) . ? C58' O10' 1.415(3) . ? C59' O11' 1.422(4) . ? C60' O12' 1.438(4) . ? C61' Cl2' 1.747(3) . ? C61' Cl1' 1.753(3) . ? C61' Cl3' 1.766(3) . ? 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 C21 111.8(2) . . ? C3 C2 C7 117.6(3) . . ? C3 C2 C1 117.8(2) . . ? C7 C2 C1 124.5(2) . . ? C4 C3 C2 122.8(3) . . ? C3 C4 O1 120.0(2) . . ? C3 C4 C5 119.3(2) . . ? O1 C4 C5 120.6(3) . . ? C6 C5 O2 118.4(2) . . ? C6 C5 C4 118.2(3) . . ? O2 C5 C4 123.4(2) . . ? C5 C6 C7 122.7(3) . . ? C6 C7 C2 119.1(2) . . ? C6 C7 C8 117.3(2) . . ? C2 C7 C8 123.6(3) . . ? C9 C8 C7 113.0(2) . . ? C14 C9 C10 119.2(3) . . ? C14 C9 C8 122.4(2) . . ? C10 C9 C8 118.5(2) . . ? C11 C10 C9 121.9(3) . . ? O4 C11 C10 125.6(3) . . ? O4 C11 C12 115.8(3) . . ? C10 C11 C12 118.5(3) . . ? C13 C12 O5 119.9(3) . . ? C13 C12 C11 119.8(3) . . ? O5 C12 C11 120.2(3) . . ? C12 C13 C14 122.4(3) . . ? C13 C14 C9 118.1(3) . . ? C13 C14 C15 118.6(2) . . ? C9 C14 C15 123.2(2) . . ? C14 C15 C16 114.5(2) . . ? C17 C16 C21 118.8(2) . . ? C17 C16 C15 117.7(2) . . ? C21 C16 C15 123.5(2) . . ? C18 C17 C16 122.1(2) . . ? O7 C18 C17 121.1(2) . . ? O7 C18 C19 119.8(2) . . ? C17 C18 C19 119.0(3) . . ? C20 C19 C18 119.7(2) . . ? C20 C19 O8 122.5(2) . . ? C18 C19 O8 117.6(3) . . ? C19 C20 C21 121.7(2) . . ? C16 C21 C20 118.6(2) . . ? C16 C21 C1 123.6(2) . . ? C20 C21 C1 117.8(2) . . ? C42 C22 C23 116.2(2) . . ? C24 C23 C28 118.4(3) . . ? C24 C23 C22 118.1(3) . . ? C28 C23 C22 123.4(3) . . ? C25 C24 C23 121.8(3) . . ? O9 C25 C24 123.3(3) . . ? O9 C25 C26 117.2(3) . . ? C24 C25 C26 119.6(3) . . ? O10 C26 C27 124.5(3) . . ? O10 C26 C25 116.6(3) . . ? C27 C26 C25 118.9(3) . . ? C26 C27 C28 122.0(3) . . ? C27 C28 C23 119.2(3) . . ? C27 C28 C29 117.2(3) . . ? C23 C28 C29 123.6(3) . . ? C28 C29 C30 112.0(2) . . ? C35 C30 C31 119.3(3) . . ? C35 C30 C29 123.4(2) . . ? C31 C30 C29 117.3(2) . . ? C32 C31 C30 121.5(2) . . ? C31 C32 O3 126.2(2) . . ? C31 C32 C33 119.5(2) . . ? O3 C32 C33 114.3(2) . . ? O11 C33 C34 125.3(2) . . ? O11 C33 C32 115.5(2) . . ? C34 C33 C32 119.2(3) . . ? C33 C34 C35 121.6(3) . . ? C30 C35 C34 118.7(3) . . ? C30 C35 C36 123.4(3) . . ? C34 C35 C36 117.8(2) . . ? C35 C36 C37 112.1(2) . . ? C38 C37 C42 118.5(3) . . ? C38 C37 C36 117.8(2) . . ? C42 C37 C36 123.7(2) . . ? C39 C38 C37 122.7(3) . . ? C38 C39 O6 119.2(2) . . ? C38 C39 C40 119.2(3) . . ? O6 C39 C40 121.5(3) . . ? O12 C40 C41 125.2(2) . . ? O12 C40 C39 115.9(2) . . ? C41 C40 C39 118.9(3) . . ? C40 C41 C42 122.2(3) . . ? C41 C42 C37 118.5(2) . . ? C41 C42 C22 117.6(2) . . ? C37 C42 C22 123.9(3) . . ? O1 C43 C44 108.7(3) . . ? C45 C44 C43 123.5(3) . . ? O2 C46 C47 108.6(2) . . ? O3 C47 C46 113.6(2) . . ? O4 C48 C49 111.7(3) . . ? C50 C49 C48 123.8(4) . . ? O5 C51 C52 105.9(2) . . ? O6 C52 C51 112.2(2) . . ? O7 C53 C54 108.1(3) . . ? C55 C54 C53 129.4(6) . . ? O8 C56 C57 107.8(2) . . ? O9 C57 C56 108.4(2) . . ? C4 O1 C43 113.1(2) . . ? C5 O2 C46 116.7(2) . . ? C32 O3 C47 118.6(2) . . ? C11 O4 C48 118.0(3) . . ? C12 O5 C51 114.7(2) . . ? C39 O6 C52 115.6(2) . . ? C18 O7 C53 116.4(2) . . ? C19 O8 C56 116.3(2) . . ? C25 O9 C57 115.4(2) . . ? C26 O10 C58 116.5(2) . . ? C33 O11 C59 117.0(2) . . ? C40 O12 C60 117.4(2) . . ? Cl3 C61 Cl2 110.8(2) . . ? Cl3 C61 Cl1 110.6(2) . . ? Cl2 C61 Cl1 110.7(2) . . ? C2' C1' C21' 110.6(2) . . ? C3' C2' C7' 119.2(3) . . ? C3' C2' C1' 118.2(3) . . ? C7' C2' C1' 122.5(3) . . ? C4' C3' C2' 121.9(3) . . ? O1' C4' C3' 124.2(3) . . ? O1' C4' C5' 116.9(2) . . ? C3' C4' C5' 118.8(3) . . ? O2' C5' C6' 118.4(3) . . ? O2' C5' C4' 122.2(3) . . ? C6' C5' C4' 119.2(3) . . ? C5' C6' C7' 122.3(3) . . ? C6' C7' C2' 118.0(3) . . ? C6' C7' C8' 119.3(2) . . ? C2' C7' C8' 122.6(3) . . ? C9' C8' C7' 115.1(2) . . ? C10' C9' C14' 118.7(2) . . ? C10' C9' C8' 117.5(2) . . ? C14' C9' C8' 123.8(2) . . ? C11' C10' C9' 123.0(2) . . ? O4' C11' C10' 122.6(2) . . ? O4' C11' C12' 119.2(2) . . ? C10' C11' C12' 118.1(3) . . ? C13' C12' C11' 120.0(2) . . ? C13' C12' O5' 122.1(2) . . ? C11' C12' O5' 117.7(3) . . ? C12' C13' C14' 121.6(2) . . ? C9' C14' C13' 118.5(3) . . ? C9' C14' C15' 123.5(2) . . ? C13' C14' C15' 118.0(2) . . ? C14' C15' C16' 111.7(2) . . ? C17' C16' C21' 118.1(3) . . ? C17' C16' C15' 117.9(2) . . ? C21' C16' C15' 124.0(2) . . ? C18' C17' C16' 122.5(3) . . ? C17' C18' O7' 119.4(2) . . ? C17' C18' C19' 119.3(2) . . ? O7' C18' C19' 121.1(3) . . ? C20' C19' O8' 117.7(2) . . ? C20' C19' C18' 118.5(3) . . ? O8' C19' C18' 123.7(2) . . ? C19' C20' C21' 122.4(3) . . ? C20' C21' C16' 118.7(2) . . ? C20' C21' C1' 117.4(2) . . ? C16' C21' C1' 123.8(3) . . ? C42' C22' C23' 113.2(2) . . ? C28' C23' C24' 119.0(2) . . ? C28' C23' C22' 122.8(2) . . ? C24' C23' C22' 118.1(2) . . ? C25' C24' C23' 122.0(2) . . ? O9' C25' C24' 126.7(2) . . ? O9' C25' C26' 115.0(2) . . ? C24' C25' C26' 118.3(2) . . ? C27' C26' O10' 125.0(2) . . ? C27' C26' C25' 119.6(2) . . ? O10' C26' C25' 115.4(2) . . ? C26' C27' C28' 121.7(2) . . ? C23' C28' C27' 119.0(2) . . ? C23' C28' C29' 123.3(2) . . ? C27' C28' C29' 117.5(2) . . ? C28' C29' C30' 111.5(2) . . ? C35' C30' C31' 118.9(3) . . ? C35' C30' C29' 124.0(2) . . ? C31' C30' C29' 117.1(2) . . ? C32' C31' C30' 122.4(3) . . ? C31' C32' O3' 125.9(2) . . ? C31' C32' C33' 118.9(3) . . ? O3' C32' C33' 115.1(2) . . ? O11' C33' C34' 125.6(3) . . ? O11' C33' C32' 115.1(2) . . ? C34' C33' C32' 119.2(3) . . ? C33' C34' C35' 121.9(3) . . ? C30' C35' C34' 118.5(2) . . ? C30' C35' C36' 123.9(3) . . ? C34' C35' C36' 117.7(2) . . ? C35' C36' C37' 114.9(2) . . ? C42' C37' C38' 118.0(3) . . ? C42' C37' C36' 123.4(3) . . ? C38' C37' C36' 118.6(3) . . ? C39' C38' C37' 122.5(3) . . ? C38' C39' O6' 123.9(3) . . ? C38' C39' C40' 119.5(3) . . ? O6' C39' C40' 116.6(3) . . ? O12' C40' C41' 124.4(3) . . ? O12' C40' C39' 117.0(3) . . ? C41' C40' C39' 118.6(3) . . ? C40' C41' C42' 122.3(3) . . ? C37' C42' C41' 119.1(3) . . ? C37' C42' C22' 124.4(2) . . ? C41' C42' C22' 116.5(2) . . ? O1' C43' C44' 108.1(3) . . ? C45' C44' C43' 123.2(3) . . ? O2' C46' C47' 108.1(2) . . ? O3' C47' C46' 113.4(2) . . ? O4' C48' C49" 130.0(4) . . ? O4' C48' C49' 101.4(3) . . ? C49" C48' C49' 37.3(4) . . ? C50' C49' C48' 129.1(6) . . ? C50' C49" C48' 131.0(8) . . ? C49' C50' C49" 45.6(5) . . ? O5' C51' C52' 108.2(2) . . ? O6' C52' C51' 108.3(2) . . ? C54' C53' O7' 109.7(4) . . ? C55' C54' C53' 120.6(6) . . ? O8' C56' C57' 109.1(2) . . ? O9' C57' C56' 114.4(2) . . ? C4' O1' C43' 116.3(2) . . ? C5' O2' C46' 115.3(2) . . ? C32' O3' C47' 117.1(2) . . ? C11' O4' C48' 116.9(2) . . ? C12' O5' C51' 116.4(2) . . ? C39' O6' C52' 115.4(2) . . ? C18' O7' C53' 112.2(2) . . ? C19' O8' C56' 116.3(2) . . ? C25' O9' C57' 119.0(2) . . ? C26' O10' C58' 116.3(2) . . ? C33' O11' C59' 117.0(2) . . ? C40' O12' C60' 116.0(2) . . ? Cl2' C61' Cl1' 110.31(17) . . ? Cl2' C61' Cl3' 109.79(17) . . ? Cl1' C61' Cl3' 110.38(17) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.268 _refine_diff_density_min -0.554 _refine_diff_density_rms 0.063