#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100872.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_1100872 _chemical_formula_sum 'C92 H134 N10 Sm2' _chemical_formula_weight 1680.79 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' 'Sm' 'Sm' -0.1638 3.4418 '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 14.6994(4) _cell_length_b 17.0733(5) _cell_length_c 18.7037(6) _cell_angle_alpha 113.7890(10) _cell_angle_beta 93.1120(10) _cell_angle_gamma 95.3020(10) _cell_volume 4255.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.312 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760 _exptl_absorpt_coefficient_mu 1.417 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7648 _exptl_absorpt_correction_T_max 0.7648 _exptl_absorpt_process_details none _diffrn_ambient_temperature 123(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 50584 _diffrn_reflns_av_R_equivalents 0.0761 _diffrn_reflns_av_sigmaI/netI 0.0875 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 27.63 _reflns_number_total 19363 _reflns_number_gt 13492 _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^)+(0.0490P)^2^+0.8935P] 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 19363 _refine_ls_number_parameters 934 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0821 _refine_ls_R_factor_gt 0.0436 _refine_ls_wR_factor_ref 0.1075 _refine_ls_wR_factor_gt 0.0935 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.003 _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 Sm1 Sm 0.203692(13) 1.275778(12) 0.442472(11) 0.01341(6) Uani 1 1 d . . . Sm2 Sm 0.311827(13) 0.877359(12) 0.138658(11) 0.01356(6) Uani 1 1 d . . . N1 N 0.0512(2) 1.2444(2) 0.36352(18) 0.0176(7) Uani 1 1 d . . . N2 N 0.1764(2) 1.4365(2) 0.43249(18) 0.0171(7) Uani 1 1 d . . . N3 N 0.2331(2) 1.3924(2) 0.58163(18) 0.0175(7) Uani 1 1 d . . . N4 N 0.0761(2) 1.2266(2) 0.53020(18) 0.0170(7) Uani 1 1 d . . . N5 N 0.2595(2) 0.7451(2) 0.01185(18) 0.0193(8) Uani 1 1 d . . . N6 N 0.4734(2) 0.8368(2) 0.06315(18) 0.0190(8) Uani 1 1 d . . . N7 N 0.4297(2) 0.8781(2) 0.24193(18) 0.0161(7) Uani 1 1 d . . . N8 N 0.2366(2) 0.7474(2) 0.18290(18) 0.0172(7) Uani 1 1 d . . . N9 N 0.3059(2) 1.18983(19) 0.37705(17) 0.0150(7) Uani 1 1 d . . . N10 N 0.2546(2) 1.0030(2) 0.17046(18) 0.0162(7) Uani 1 1 d . . . C1 C -0.0269(3) 1.1980(3) 0.3737(2) 0.0184(9) Uani 1 1 d . . . C2 C -0.1052(3) 1.2270(3) 0.3549(2) 0.0245(10) Uani 1 1 d . . . H2 H -0.1666 1.2066 0.3581 0.029 Uiso 1 1 calc R . . C3 C -0.0779(3) 1.2920(3) 0.3300(2) 0.0267(10) Uani 1 1 d . . . H3 H -0.1168 1.3240 0.3132 0.032 Uiso 1 1 calc R . . C4 C 0.0172(3) 1.3003(3) 0.3348(2) 0.0195(9) Uani 1 1 d . . . C5 C 0.0804(3) 1.3490(3) 0.3016(2) 0.0201(9) Uani 1 1 d . . . C6 C 0.1001(3) 1.2852(3) 0.2182(2) 0.0230(9) Uani 1 1 d . . . H6A H 0.1362 1.3182 0.1939 0.028 Uiso 1 1 calc R . . H6B H 0.1385 1.2431 0.2241 0.028 Uiso 1 1 calc R . . C7 C 0.0140(3) 1.2354(3) 0.1621(3) 0.0304(11) Uani 1 1 d . . . H7A H -0.0203 1.1995 0.1837 0.046 Uiso 1 1 calc R . . H7B H 0.0324 1.1987 0.1108 0.046 Uiso 1 1 calc R . . H7C H -0.0249 1.2764 0.1560 0.046 Uiso 1 1 calc R . . C8 C 0.0363(3) 1.4252(3) 0.2941(2) 0.0246(10) Uani 1 1 d . . . H8A H -0.0148 1.4011 0.2516 0.030 Uiso 1 1 calc R . . H8B H 0.0098 1.4572 0.3437 0.030 Uiso 1 1 calc R . . C9 C 0.1015(3) 1.4886(3) 0.2770(3) 0.0361(12) Uani 1 1 d . . . H9A H 0.1492 1.5174 0.3211 0.054 Uiso 1 1 calc R . . H9B H 0.0672 1.5318 0.2697 0.054 Uiso 1 1 calc R . . H9C H 0.1302 1.4575 0.2291 0.054 Uiso 1 1 calc R . . C10 C 0.1701(3) 1.3796(2) 0.3531(2) 0.0165(8) Uani 1 1 d . . . C11 C 0.0993(3) 1.4764(3) 0.4737(2) 0.0235(10) Uani 1 1 d . . . H11A H 0.0951 1.5314 0.4695 0.035 Uiso 1 1 calc R . . H11B H 0.1093 1.4866 0.5291 0.035 Uiso 1 1 calc R . . H11C H 0.0421 1.4378 0.4498 0.035 Uiso 1 1 calc R . . C12 C 0.2680(3) 1.4543(2) 0.4648(2) 0.0188(9) Uani 1 1 d . . . C13 C 0.3176(3) 1.4059(2) 0.4063(2) 0.0178(9) Uani 1 1 d . . . H13 H 0.3819 1.4040 0.4113 0.021 Uiso 1 1 calc R . . C14 C 0.2574(3) 1.3596(2) 0.3372(2) 0.0194(9) Uani 1 1 d . . . H14 H 0.2744 1.3212 0.2882 0.023 Uiso 1 1 calc R . . C15 C 0.2965(3) 1.5143(2) 0.5490(2) 0.0178(9) Uani 1 1 d . . . C16 C 0.4021(3) 1.5151(3) 0.5667(2) 0.0217(9) Uani 1 1 d . . . H16A H 0.4162 1.4548 0.5454 0.026 Uiso 1 1 calc R . . H16B H 0.4356 1.5449 0.5385 0.026 Uiso 1 1 calc R . . C17 C 0.4379(3) 1.5585(3) 0.6533(2) 0.0306(11) Uani 1 1 d . . . H17A H 0.4311 1.6201 0.6737 0.046 Uiso 1 1 calc R . . H17B H 0.5029 1.5516 0.6595 0.046 Uiso 1 1 calc R . . H17C H 0.4027 1.5319 0.6826 0.046 Uiso 1 1 calc R . . C18 C 0.2772(3) 1.6078(2) 0.5654(2) 0.0226(9) Uani 1 1 d . . . H18A H 0.2106 1.6108 0.5691 0.027 Uiso 1 1 calc R . . H18B H 0.3096 1.6476 0.6170 0.027 Uiso 1 1 calc R . . C19 C 0.3064(3) 1.6390(3) 0.5040(3) 0.0319(11) Uani 1 1 d . . . H19A H 0.3719 1.6347 0.4986 0.048 Uiso 1 1 calc R . . H19B H 0.2954 1.6992 0.5201 0.048 Uiso 1 1 calc R . . H19C H 0.2707 1.6033 0.4535 0.048 Uiso 1 1 calc R . . C20 C 0.2468(3) 1.4803(2) 0.6007(2) 0.0175(9) Uani 1 1 d . . . C21 C 0.2183(3) 1.5261(3) 0.6735(2) 0.0208(9) Uani 1 1 d . . . H21 H 0.2193 1.5869 0.6986 0.025 Uiso 1 1 calc R . . C22 C 0.1876(3) 1.4662(2) 0.7033(2) 0.0211(9) Uani 1 1 d . . . H22 H 0.1638 1.4785 0.7524 0.025 Uiso 1 1 calc R . . C23 C 0.1986(3) 1.3860(2) 0.6475(2) 0.0179(9) Uani 1 1 d . . . C24 C 0.1888(3) 1.3002(2) 0.6538(2) 0.0207(9) Uani 1 1 d . . . C25 C 0.2841(3) 1.2844(3) 0.6807(2) 0.0271(10) Uani 1 1 d . . . H25A H 0.2788 1.2254 0.6791 0.032 Uiso 1 1 calc R . . H25B H 0.3272 1.2863 0.6423 0.032 Uiso 1 1 calc R . . C26 C 0.3260(4) 1.3479(3) 0.7628(3) 0.0451(14) Uani 1 1 d . . . H26A H 0.3246 1.4071 0.7676 0.068 Uiso 1 1 calc R . . H26B H 0.3897 1.3383 0.7709 0.068 Uiso 1 1 calc R . . H26C H 0.2906 1.3390 0.8023 0.068 Uiso 1 1 calc R . . C27 C 0.1199(3) 1.2986(3) 0.7130(2) 0.0292(11) Uani 1 1 d . . . H27A H 0.1446 1.3421 0.7659 0.035 Uiso 1 1 calc R . . H27B H 0.0616 1.3159 0.6986 0.035 Uiso 1 1 calc R . . C28 C 0.0993(5) 1.2115(3) 0.7172(3) 0.0573(18) Uani 1 1 d . . . H28A H 0.0754 1.1676 0.6651 0.086 Uiso 1 1 calc R . . H28B H 0.0534 1.2154 0.7542 0.086 Uiso 1 1 calc R . . H28C H 0.1557 1.1955 0.7351 0.086 Uiso 1 1 calc R . . C29 C 0.1586(3) 1.2306(2) 0.5728(2) 0.0173(9) Uani 1 1 d . . . C30 C 0.0090(3) 1.2896(3) 0.5566(2) 0.0231(10) Uani 1 1 d . . . H30A H -0.0241 1.2921 0.5108 0.035 Uiso 1 1 calc R . . H30B H 0.0415 1.3468 0.5901 0.035 Uiso 1 1 calc R . . H30C H -0.0348 1.2717 0.5865 0.035 Uiso 1 1 calc R . . C31 C 0.0657(3) 1.1531(2) 0.4591(2) 0.0168(8) Uani 1 1 d . . . C32 C 0.1452(3) 1.1147(2) 0.4562(2) 0.0171(9) Uani 1 1 d . . . H32 H 0.1589 1.0646 0.4139 0.021 Uiso 1 1 calc R . . C33 C 0.2026(3) 1.1626(2) 0.5267(2) 0.0174(9) Uani 1 1 d . . . H33 H 0.2612 1.1501 0.5400 0.021 Uiso 1 1 calc R . . C34 C -0.0179(3) 1.1269(2) 0.4011(2) 0.0178(9) Uani 1 1 d . . . C35 C -0.0017(3) 1.0428(3) 0.3305(2) 0.0207(9) Uani 1 1 d . . . H35A H 0.0545 1.0550 0.3079 0.025 Uiso 1 1 calc R . . H35B H 0.0097 0.9986 0.3504 0.025 Uiso 1 1 calc R . . C36 C -0.0803(3) 1.0056(3) 0.2654(2) 0.0281(10) Uani 1 1 d . . . H36A H -0.1349 0.9882 0.2858 0.042 Uiso 1 1 calc R . . H36B H -0.0629 0.9552 0.2222 0.042 Uiso 1 1 calc R . . H36C H -0.0936 1.0493 0.2463 0.042 Uiso 1 1 calc R . . C37 C -0.1056(3) 1.1103(3) 0.4366(2) 0.0207(9) Uani 1 1 d . . . H37A H -0.1176 1.1654 0.4784 0.025 Uiso 1 1 calc R . . H37B H -0.1578 1.0909 0.3953 0.025 Uiso 1 1 calc R . . C38 C -0.1023(3) 1.0435(3) 0.4711(3) 0.0327(11) Uani 1 1 d . . . H38A H -0.0877 0.9893 0.4310 0.049 Uiso 1 1 calc R . . H38B H -0.1622 1.0336 0.4888 0.049 Uiso 1 1 calc R . . H38C H -0.0550 1.0646 0.5159 0.049 Uiso 1 1 calc R . . C39 C 0.1978(3) 0.6740(3) 0.0033(2) 0.0218(10) Uani 1 1 d . . . C40 C 0.2118(3) 0.6025(3) -0.0614(2) 0.0288(11) Uani 1 1 d . . . H40 H 0.1798 0.5461 -0.0785 0.035 Uiso 1 1 calc R . . C41 C 0.2830(3) 0.6287(3) -0.0979(2) 0.0281(11) Uani 1 1 d . . . H41 H 0.3073 0.5936 -0.1447 0.034 Uiso 1 1 calc R . . C42 C 0.3103(3) 0.7143(3) -0.0530(2) 0.0217(9) Uani 1 1 d . . . C43 C 0.3772(3) 0.7750(3) -0.0708(2) 0.0226(10) Uani 1 1 d . . . C44 C 0.3249(3) 0.8185(3) -0.1168(2) 0.0267(10) Uani 1 1 d . . . H44A H 0.2772 0.8489 -0.0848 0.032 Uiso 1 1 calc R . . H44B H 0.3688 0.8627 -0.1227 0.032 Uiso 1 1 calc R . . C45 C 0.2793(4) 0.7580(3) -0.1976(3) 0.0420(13) Uani 1 1 d . . . H45A H 0.3265 0.7345 -0.2326 0.063 Uiso 1 1 calc R . . H45B H 0.2418 0.7897 -0.2188 0.063 Uiso 1 1 calc R . . H45C H 0.2401 0.7106 -0.1935 0.063 Uiso 1 1 calc R . . C46 C 0.4516(3) 0.7255(3) -0.1193(2) 0.0280(11) Uani 1 1 d . . . H46A H 0.4820 0.6966 -0.0899 0.034 Uiso 1 1 calc R . . H46B H 0.4212 0.6800 -0.1692 0.034 Uiso 1 1 calc R . . C47 C 0.5249(4) 0.7811(3) -0.1384(3) 0.0445(15) Uani 1 1 d . . . H47A H 0.4963 0.8069 -0.1708 0.067 Uiso 1 1 calc R . . H47B H 0.5704 0.7453 -0.1672 0.067 Uiso 1 1 calc R . . H47C H 0.5552 0.8269 -0.0895 0.067 Uiso 1 1 calc R . . C48 C 0.4196(3) 0.8482(3) 0.0053(2) 0.0193(9) Uani 1 1 d . . . C49 C 0.4974(3) 0.7539(3) 0.0602(2) 0.0254(10) Uani 1 1 d . . . H49A H 0.4476 0.7081 0.0301 0.038 Uiso 1 1 calc R . . H49B H 0.5067 0.7573 0.1137 0.038 Uiso 1 1 calc R . . H49C H 0.5541 0.7412 0.0347 0.038 Uiso 1 1 calc R . . C50 C 0.5044(3) 0.9186(2) 0.1243(2) 0.0176(9) Uani 1 1 d . . . C51 C 0.4651(3) 0.9780(3) 0.1053(2) 0.0175(9) Uani 1 1 d . . . H51 H 0.4716 1.0384 0.1366 0.021 Uiso 1 1 calc R . . C52 C 0.4131(3) 0.9348(3) 0.0315(2) 0.0188(9) Uani 1 1 d . . . H52 H 0.3795 0.9613 0.0045 0.023 Uiso 1 1 calc R . . C53 C 0.5695(3) 0.9312(3) 0.1941(2) 0.0205(9) Uani 1 1 d . . . C54 C 0.5856(3) 1.0304(3) 0.2455(2) 0.0223(10) Uani 1 1 d . . . H54A H 0.6086 1.0597 0.2127 0.027 Uiso 1 1 calc R . . H54B H 0.5257 1.0502 0.2616 0.027 Uiso 1 1 calc R . . C55 C 0.6531(3) 1.0589(3) 0.3195(2) 0.0341(12) Uani 1 1 d . . . H55A H 0.6346 1.0261 0.3500 0.051 Uiso 1 1 calc R . . H55B H 0.6527 1.1206 0.3514 0.051 Uiso 1 1 calc R . . H55C H 0.7150 1.0482 0.3043 0.051 Uiso 1 1 calc R . . C56 C 0.6621(3) 0.8985(3) 0.1682(2) 0.0272(10) Uani 1 1 d . . . H56A H 0.7048 0.9127 0.2157 0.033 Uiso 1 1 calc R . . H56B H 0.6518 0.8349 0.1399 0.033 Uiso 1 1 calc R . . C57 C 0.7077(3) 0.9359(4) 0.1156(3) 0.0428(13) Uani 1 1 d . . . H57A H 0.6652 0.9242 0.0692 0.064 Uiso 1 1 calc R . . H57B H 0.7635 0.9091 0.0990 0.064 Uiso 1 1 calc R . . H57C H 0.7238 0.9983 0.1447 0.064 Uiso 1 1 calc R . . C58 C 0.5249(3) 0.8868(3) 0.2406(2) 0.0195(9) Uani 1 1 d . . . C59 C 0.5650(3) 0.8557(3) 0.2891(3) 0.0318(11) Uani 1 1 d . . . H59 H 0.6289 0.8539 0.2973 0.038 Uiso 1 1 calc R . . C60 C 0.4962(3) 0.8268(3) 0.3250(3) 0.0319(11) Uani 1 1 d . . . H60 H 0.5040 0.8019 0.3617 0.038 Uiso 1 1 calc R . . C61 C 0.4144(3) 0.8421(3) 0.2956(2) 0.0211(9) Uani 1 1 d . . . C62 C 0.3199(3) 0.8318(3) 0.3211(2) 0.0194(9) Uani 1 1 d . . . C63 C 0.3043(3) 0.9157(3) 0.3916(2) 0.0226(9) Uani 1 1 d . . . H63A H 0.3134 0.9643 0.3756 0.027 Uiso 1 1 calc R . . H63B H 0.2395 0.9101 0.4027 0.027 Uiso 1 1 calc R . . C64 C 0.3655(3) 0.9387(3) 0.4675(2) 0.0333(12) Uani 1 1 d . . . H64A H 0.3507 0.8955 0.4885 0.050 Uiso 1 1 calc R . . H64B H 0.3552 0.9957 0.5060 0.050 Uiso 1 1 calc R . . H64C H 0.4300 0.9399 0.4567 0.050 Uiso 1 1 calc R . . C65 C 0.3079(3) 0.7541(3) 0.3449(2) 0.0252(10) Uani 1 1 d . . . H65A H 0.3255 0.7026 0.3020 0.030 Uiso 1 1 calc R . . H65B H 0.3503 0.7671 0.3922 0.030 Uiso 1 1 calc R . . C66 C 0.2104(3) 0.7332(3) 0.3616(3) 0.0342(11) Uani 1 1 d . . . H66A H 0.1921 0.7840 0.4037 0.051 Uiso 1 1 calc R . . H66B H 0.2082 0.6852 0.3779 0.051 Uiso 1 1 calc R . . H66C H 0.1683 0.7168 0.3141 0.051 Uiso 1 1 calc R . . C67 C 0.2493(3) 0.8196(2) 0.2546(2) 0.0158(8) Uani 1 1 d . . . C68 C 0.2934(3) 0.6769(3) 0.1597(2) 0.0230(10) Uani 1 1 d . . . H68A H 0.3568 0.6996 0.1827 0.034 Uiso 1 1 calc R . . H68B H 0.2916 0.6499 0.1024 0.034 Uiso 1 1 calc R . . H68C H 0.2697 0.6338 0.1786 0.034 Uiso 1 1 calc R . . C69 C 0.1612(3) 0.7537(2) 0.1376(2) 0.0176(9) Uani 1 1 d . . . C70 C 0.1305(3) 0.8315(2) 0.1794(2) 0.0175(9) Uani 1 1 d . . . H70 H 0.0809 0.8537 0.1621 0.021 Uiso 1 1 calc R . . C71 C 0.1846(3) 0.8729(3) 0.2522(2) 0.0186(9) Uani 1 1 d . . . H71 H 0.1780 0.9275 0.2923 0.022 Uiso 1 1 calc R . . C72 C 0.1246(3) 0.6837(3) 0.0583(2) 0.0202(9) Uani 1 1 d . . . C73 C 0.0383(3) 0.7133(3) 0.0277(2) 0.0250(10) Uani 1 1 d . . . H73A H -0.0033 0.7315 0.0698 0.030 Uiso 1 1 calc R . . H73B H 0.0587 0.7643 0.0174 0.030 Uiso 1 1 calc R . . C74 C -0.0154(3) 0.6446(3) -0.0465(2) 0.0334(12) Uani 1 1 d . . . H74A H 0.0271 0.6190 -0.0857 0.050 Uiso 1 1 calc R . . H74B H -0.0601 0.6711 -0.0675 0.050 Uiso 1 1 calc R . . H74C H -0.0477 0.5996 -0.0339 0.050 Uiso 1 1 calc R . . C75 C 0.0949(3) 0.5980(3) 0.0666(2) 0.0218(9) Uani 1 1 d . . . H75A H 0.0682 0.5538 0.0146 0.026 Uiso 1 1 calc R . . H75B H 0.1502 0.5776 0.0824 0.026 Uiso 1 1 calc R . . C76 C 0.0250(3) 0.6061(3) 0.1262(2) 0.0316(11) Uani 1 1 d . . . H76A H 0.0491 0.6524 0.1771 0.047 Uiso 1 1 calc R . . H76B H 0.0141 0.5515 0.1320 0.047 Uiso 1 1 calc R . . H76C H -0.0328 0.6195 0.1077 0.047 Uiso 1 1 calc R . . C77 C 0.4042(3) 1.1940(2) 0.4019(2) 0.0171(9) Uani 1 1 d . . . C78 C 0.4299(3) 1.1131(2) 0.4108(2) 0.0204(9) Uani 1 1 d . . . H78A H 0.3880 1.0984 0.4438 0.031 Uiso 1 1 calc R . . H78B H 0.4930 1.1243 0.4355 0.031 Uiso 1 1 calc R . . H78C H 0.4250 1.0650 0.3590 0.031 Uiso 1 1 calc R . . C79 C 0.4644(3) 1.2174(3) 0.3478(2) 0.0230(10) Uani 1 1 d . . . H79A H 0.4498 1.1738 0.2938 0.035 Uiso 1 1 calc R . . H79B H 0.5292 1.2195 0.3648 0.035 Uiso 1 1 calc R . . H79C H 0.4530 1.2739 0.3499 0.035 Uiso 1 1 calc R . . C80 C 0.4216(3) 1.2674(3) 0.4842(2) 0.0216(9) Uani 1 1 d . . . H80A H 0.4092 1.3216 0.4815 0.032 Uiso 1 1 calc R . . H80B H 0.4858 1.2728 0.5047 0.032 Uiso 1 1 calc R . . H80C H 0.3811 1.2548 0.5191 0.032 Uiso 1 1 calc R . . C81 C 0.2664(3) 1.1307(2) 0.3023(2) 0.0185(9) Uani 1 1 d . . . H81 H 0.2082 1.1431 0.2879 0.022 Uiso 1 1 calc R . . C82 C 0.2936(3) 1.0603(2) 0.2470(2) 0.0206(9) Uani 1 1 d . . . H82 H 0.3503 1.0460 0.2622 0.025 Uiso 1 1 calc R . . C83 C 0.1898(3) 1.0288(3) 0.1241(2) 0.0203(9) Uani 1 1 d . . . C84 C 0.1698(3) 0.9529(3) 0.0432(2) 0.0257(10) Uani 1 1 d . . . H84A H 0.2268 0.9423 0.0179 0.039 Uiso 1 1 calc R . . H84B H 0.1252 0.9667 0.0105 0.039 Uiso 1 1 calc R . . H84C H 0.1445 0.9011 0.0495 0.039 Uiso 1 1 calc R . . C85 C 0.0967(3) 1.0448(3) 0.1576(2) 0.0227(9) Uani 1 1 d . . . H85A H 0.0708 0.9943 0.1655 0.034 Uiso 1 1 calc R . . H85B H 0.0545 1.0549 0.1206 0.034 Uiso 1 1 calc R . . H85C H 0.1053 1.0955 0.2079 0.034 Uiso 1 1 calc R . . C86 C 0.2335(3) 1.1076(3) 0.1125(2) 0.0242(10) Uani 1 1 d . . . H86A H 0.2565 1.1538 0.1637 0.036 Uiso 1 1 calc R . . H86B H 0.1873 1.1278 0.0864 0.036 Uiso 1 1 calc R . . H86C H 0.2844 1.0915 0.0799 0.036 Uiso 1 1 calc R . . C87 C 0.4354(9) 0.5092(8) 0.0890(8) 0.160(5) Uiso 1 1 d D . . H87 H 0.4851 0.5462 0.0847 0.192 Uiso 1 1 calc RD . . C88 C 0.3696(9) 0.4754(7) 0.0337(7) 0.147(4) Uiso 1 1 d D . . H88 H 0.3765 0.4954 -0.0065 0.177 Uiso 1 1 calc RD . . C89 C 0.2967(9) 0.4213(8) 0.0187(8) 0.160(5) Uiso 1 1 d D . . H89 H 0.2513 0.4028 -0.0249 0.191 Uiso 1 1 calc RD . . C90 C 0.2998(10) 0.3932(10) 0.0874(9) 0.189(6) Uiso 1 1 d D . . H90 H 0.2579 0.3460 0.0845 0.227 Uiso 1 1 calc RD . . C91 C 0.3589(11) 0.4329(9) 0.1500(9) 0.184(5) Uiso 1 1 d D . . H91 H 0.3508 0.4211 0.1949 0.221 Uiso 1 1 calc RD . . C92 C 0.4337(10) 0.4922(9) 0.1531(9) 0.182(5) Uiso 1 1 d D . . H92 H 0.4791 0.5179 0.1967 0.218 Uiso 1 1 calc RD . . 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 Sm1 0.01131(11) 0.01311(11) 0.01473(11) 0.00442(8) 0.00173(8) 0.00226(8) Sm2 0.01261(11) 0.01399(11) 0.01121(10) 0.00291(8) -0.00050(8) -0.00052(8) N1 0.0154(17) 0.0197(17) 0.0198(17) 0.0100(15) 0.0024(14) 0.0039(13) N2 0.0175(18) 0.0155(17) 0.0196(17) 0.0081(14) 0.0043(14) 0.0030(13) N3 0.0147(17) 0.0175(17) 0.0188(17) 0.0058(14) 0.0023(13) 0.0021(13) N4 0.0153(17) 0.0156(17) 0.0177(17) 0.0042(14) 0.0020(14) 0.0027(13) N5 0.0205(18) 0.0201(18) 0.0154(16) 0.0067(15) 0.0016(14) -0.0041(14) N6 0.0152(17) 0.0208(18) 0.0175(17) 0.0046(15) 0.0032(14) -0.0010(14) N7 0.0144(17) 0.0171(17) 0.0156(16) 0.0058(14) -0.0006(13) 0.0023(13) N8 0.0206(18) 0.0156(17) 0.0144(16) 0.0056(14) 0.0029(14) -0.0004(14) N9 0.0161(17) 0.0110(16) 0.0146(16) 0.0017(13) 0.0028(13) 0.0022(13) N10 0.0145(17) 0.0161(17) 0.0152(16) 0.0043(14) 0.0010(13) -0.0013(13) C1 0.0100(19) 0.021(2) 0.021(2) 0.0068(18) -0.0020(16) -0.0024(16) C2 0.009(2) 0.029(2) 0.037(2) 0.016(2) -0.0014(18) 0.0022(17) C3 0.019(2) 0.031(2) 0.033(2) 0.017(2) -0.0039(19) 0.0062(18) C4 0.018(2) 0.020(2) 0.024(2) 0.0123(18) 0.0022(17) 0.0050(16) C5 0.018(2) 0.019(2) 0.025(2) 0.0101(18) -0.0008(17) 0.0019(16) C6 0.029(2) 0.020(2) 0.022(2) 0.0107(18) -0.0008(18) 0.0035(18) C7 0.033(3) 0.026(2) 0.029(2) 0.010(2) -0.006(2) 0.0020(19) C8 0.030(2) 0.022(2) 0.023(2) 0.0111(19) -0.0054(19) 0.0075(18) C9 0.039(3) 0.029(3) 0.043(3) 0.020(2) -0.006(2) 0.000(2) C10 0.017(2) 0.015(2) 0.020(2) 0.0096(17) 0.0008(16) 0.0029(15) C11 0.017(2) 0.023(2) 0.028(2) 0.0071(19) 0.0074(18) 0.0081(17) C12 0.023(2) 0.014(2) 0.021(2) 0.0093(17) 0.0028(17) 0.0004(16) C13 0.016(2) 0.014(2) 0.025(2) 0.0088(18) 0.0070(17) 0.0008(15) C14 0.022(2) 0.016(2) 0.019(2) 0.0065(17) 0.0038(17) -0.0021(16) C15 0.018(2) 0.0128(19) 0.018(2) 0.0015(17) 0.0039(16) 0.0032(15) C16 0.019(2) 0.021(2) 0.024(2) 0.0083(19) 0.0022(17) 0.0029(17) C17 0.026(2) 0.033(3) 0.024(2) 0.005(2) -0.0012(19) -0.004(2) C18 0.027(2) 0.015(2) 0.024(2) 0.0067(18) 0.0013(18) 0.0033(17) C19 0.039(3) 0.018(2) 0.038(3) 0.012(2) 0.003(2) 0.0012(19) C20 0.017(2) 0.015(2) 0.019(2) 0.0059(17) 0.0028(16) -0.0004(15) C21 0.021(2) 0.014(2) 0.023(2) 0.0023(18) 0.0040(17) 0.0019(16) C22 0.022(2) 0.022(2) 0.017(2) 0.0042(18) 0.0045(17) 0.0047(17) C23 0.015(2) 0.020(2) 0.0160(19) 0.0052(17) 0.0013(16) 0.0035(16) C24 0.027(2) 0.016(2) 0.017(2) 0.0049(17) 0.0029(17) 0.0015(17) C25 0.036(3) 0.021(2) 0.021(2) 0.0055(19) -0.0073(19) 0.0068(19) C26 0.049(3) 0.040(3) 0.034(3) 0.004(2) -0.014(2) 0.010(2) C27 0.043(3) 0.026(2) 0.019(2) 0.010(2) 0.009(2) 0.001(2) C28 0.094(5) 0.033(3) 0.049(3) 0.017(3) 0.041(3) 0.008(3) C29 0.017(2) 0.018(2) 0.018(2) 0.0083(17) 0.0006(16) 0.0002(16) C30 0.016(2) 0.021(2) 0.026(2) 0.0033(19) 0.0045(17) 0.0049(17) C31 0.016(2) 0.017(2) 0.018(2) 0.0089(17) 0.0029(16) 0.0005(16) C32 0.023(2) 0.0134(19) 0.0146(19) 0.0057(17) 0.0033(16) 0.0000(16) C33 0.018(2) 0.015(2) 0.024(2) 0.0123(18) 0.0036(17) 0.0034(16) C34 0.0111(19) 0.019(2) 0.023(2) 0.0096(18) 0.0015(16) -0.0012(15) C35 0.015(2) 0.022(2) 0.022(2) 0.0059(18) 0.0025(17) 0.0020(16) C36 0.021(2) 0.028(2) 0.026(2) 0.004(2) -0.0016(18) -0.0010(18) C37 0.018(2) 0.022(2) 0.021(2) 0.0079(18) 0.0021(17) 0.0001(16) C38 0.029(3) 0.034(3) 0.041(3) 0.020(2) 0.016(2) 0.004(2) C39 0.022(2) 0.018(2) 0.016(2) 0.0009(18) 0.0010(17) -0.0082(17) C40 0.036(3) 0.020(2) 0.021(2) 0.0010(19) 0.0050(19) -0.0099(19) C41 0.036(3) 0.021(2) 0.019(2) -0.0005(19) 0.0082(19) -0.0024(19) C42 0.025(2) 0.020(2) 0.0132(19) 0.0006(17) 0.0030(17) -0.0020(17) C43 0.026(2) 0.024(2) 0.0122(19) 0.0034(18) 0.0047(17) -0.0057(18) C44 0.032(3) 0.025(2) 0.016(2) 0.0038(19) -0.0013(18) -0.0076(19) C45 0.055(3) 0.037(3) 0.021(2) 0.002(2) -0.012(2) -0.003(2) C46 0.033(3) 0.024(2) 0.018(2) 0.0006(19) 0.0061(19) -0.0041(19) C47 0.049(3) 0.033(3) 0.038(3) 0.000(2) 0.029(3) -0.003(2) C48 0.018(2) 0.022(2) 0.0135(19) 0.0044(17) 0.0003(16) -0.0056(16) C49 0.026(2) 0.022(2) 0.025(2) 0.0050(19) 0.0043(19) 0.0051(18) C50 0.012(2) 0.020(2) 0.0148(19) 0.0021(17) 0.0063(16) -0.0028(16) C51 0.015(2) 0.017(2) 0.0162(19) 0.0038(17) 0.0035(16) -0.0044(16) C52 0.017(2) 0.023(2) 0.0158(19) 0.0086(18) 0.0021(16) -0.0028(16) C53 0.016(2) 0.025(2) 0.019(2) 0.0070(18) 0.0000(16) 0.0035(17) C54 0.016(2) 0.025(2) 0.017(2) 0.0021(18) -0.0035(16) -0.0042(17) C55 0.024(2) 0.039(3) 0.023(2) -0.002(2) -0.0082(19) 0.001(2) C56 0.013(2) 0.037(3) 0.026(2) 0.007(2) 0.0018(17) 0.0050(18) C57 0.019(2) 0.070(4) 0.043(3) 0.024(3) 0.013(2) 0.011(2) C58 0.012(2) 0.024(2) 0.021(2) 0.0062(18) -0.0008(16) 0.0079(16) C59 0.018(2) 0.046(3) 0.036(3) 0.022(2) -0.002(2) 0.008(2) C60 0.028(3) 0.047(3) 0.031(2) 0.027(2) -0.003(2) 0.008(2) C61 0.025(2) 0.021(2) 0.017(2) 0.0085(18) -0.0016(17) 0.0024(17) C62 0.020(2) 0.021(2) 0.019(2) 0.0099(18) 0.0017(17) 0.0012(17) C63 0.026(2) 0.023(2) 0.016(2) 0.0071(18) 0.0020(17) -0.0038(18) C64 0.046(3) 0.031(3) 0.015(2) 0.004(2) -0.005(2) -0.004(2) C65 0.029(2) 0.026(2) 0.023(2) 0.0148(19) 0.0002(19) -0.0019(19) C66 0.035(3) 0.037(3) 0.038(3) 0.025(2) 0.005(2) -0.004(2) C67 0.016(2) 0.018(2) 0.0139(19) 0.0078(17) 0.0037(16) -0.0037(16) C68 0.024(2) 0.018(2) 0.021(2) 0.0029(18) -0.0017(18) 0.0031(17) C69 0.017(2) 0.018(2) 0.019(2) 0.0098(17) 0.0000(16) -0.0044(16) C70 0.0111(19) 0.021(2) 0.020(2) 0.0097(18) 0.0018(16) -0.0012(16) C71 0.019(2) 0.022(2) 0.0135(19) 0.0069(17) 0.0025(16) 0.0001(17) C72 0.018(2) 0.021(2) 0.017(2) 0.0066(18) -0.0012(17) -0.0073(17) C73 0.019(2) 0.031(2) 0.023(2) 0.010(2) -0.0015(18) -0.0059(18) C74 0.035(3) 0.033(3) 0.026(2) 0.011(2) -0.010(2) -0.015(2) C75 0.025(2) 0.019(2) 0.016(2) 0.0054(18) -0.0013(17) -0.0078(17) C76 0.039(3) 0.031(3) 0.024(2) 0.013(2) 0.006(2) -0.006(2) C77 0.013(2) 0.016(2) 0.019(2) 0.0043(17) 0.0022(16) 0.0022(15) C78 0.017(2) 0.021(2) 0.021(2) 0.0061(18) -0.0013(17) 0.0050(16) C79 0.019(2) 0.020(2) 0.028(2) 0.0070(19) 0.0045(18) 0.0008(17) C80 0.013(2) 0.022(2) 0.024(2) 0.0054(18) -0.0049(17) -0.0007(16) C81 0.013(2) 0.020(2) 0.021(2) 0.0059(18) 0.0012(16) 0.0073(16) C82 0.020(2) 0.018(2) 0.020(2) 0.0049(18) -0.0044(17) 0.0021(16) C83 0.018(2) 0.021(2) 0.021(2) 0.0080(18) 0.0011(17) -0.0005(16) C84 0.027(2) 0.029(2) 0.019(2) 0.0083(19) -0.0066(18) 0.0003(19) C85 0.019(2) 0.023(2) 0.025(2) 0.0085(19) 0.0017(17) 0.0018(17) C86 0.026(2) 0.025(2) 0.020(2) 0.0084(19) 0.0042(18) 0.0016(18) _cod_database_code 1100872