Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'W.K. Wong' 'A. Hou' 'J. Guo' 'H. He' 'L. Zhang' 'W.Y. Wong' 'K.F. Li' 'K.W. Cheah' 'F. Xue' 'T.C.W. Mak' _publ_contact_author_name 'Prof Wai-Kwok Wong' _publ_contact_author_address ; Department of Chemistry Hong Kong Baptist University Waterloo Road Kowloon Tong CHINA ; _publ_contact_author_email 'WKWONG@HKBU.EDU.HK' _publ_section_title ; Synthesis, structure and near-infrared luminescence of neutral 3d-4f bi-metallic monoporphyrinate complexes ; data_wy0197wm _database_code_CSD 155058 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H88 Cl3 Co Er N4 O21 P3' _chemical_formula_weight 1794.93 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Er' 'Er' -0.2586 4.9576 '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 P2(1)/c 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 17.2786(11) _cell_length_b 17.4246(11) _cell_length_c 26.6802(16) _cell_angle_alpha 90.00 _cell_angle_beta 95.3320(10) _cell_angle_gamma 90.00 _cell_volume 7997.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Purple _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3676 _exptl_absorpt_coefficient_mu 1.482 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _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 45956 _diffrn_reflns_av_R_equivalents 0.0667 _diffrn_reflns_av_sigmaI/netI 0.0494 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 27.58 _reflns_number_total 17950 _reflns_number_gt 15028 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+12.7142P] 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 SHELXL _refine_ls_extinction_coef 0.00061(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 17950 _refine_ls_number_parameters 1037 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.1419 _refine_ls_wR_factor_gt 0.1289 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.163 _refine_ls_shift/su_mean 0.010 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3134(2) 0.7729(2) 0.32459(15) 0.0408(8) Uani 1 1 d . . . C2 C 0.3583(3) 0.8399(3) 0.31443(17) 0.0517(10) Uani 1 1 d . . . H2 H 0.4010 0.8589 0.3343 0.062 Uiso 1 1 calc R . . C3 C 0.3267(3) 0.8697(2) 0.27076(18) 0.0521(10) Uani 1 1 d . . . H3 H 0.3434 0.9135 0.2550 0.063 Uiso 1 1 calc R . . C4 C 0.2620(2) 0.8215(2) 0.25274(15) 0.0421(8) Uani 1 1 d . . . C5 C 0.2109(2) 0.8362(2) 0.21049(15) 0.0424(8) Uani 1 1 d . . . C6 C 0.2266(3) 0.9064(3) 0.18023(17) 0.0537(10) Uani 1 1 d . . . C7 C 0.2762(3) 0.9002(3) 0.1426(2) 0.0686(14) Uani 1 1 d . . . H7 H 0.2963 0.8524 0.1352 0.082 Uiso 1 1 calc R . . C8 C 0.2964(4) 0.9638(5) 0.1157(2) 0.093(2) Uani 1 1 d . . . C9 C 0.3717(8) 0.8907(8) 0.0627(4) 0.169(6) Uani 1 1 d . . . H9A H 0.4035 0.8669 0.0897 0.254 Uiso 1 1 calc R . . H9B H 0.4014 0.8973 0.0343 0.254 Uiso 1 1 calc R . . H9C H 0.3274 0.8588 0.0532 0.254 Uiso 1 1 calc R . . C10 C 0.2664(5) 1.0331(5) 0.1252(3) 0.102(3) Uani 1 1 d . . . C11 C 0.2461(8) 1.1233(10) 0.0627(7) 0.290(13) Uani 1 1 d . . . H11A H 0.2339 1.0826 0.0391 0.435 Uiso 1 1 calc R . . H11B H 0.2726 1.1636 0.0467 0.435 Uiso 1 1 calc R . . H11C H 0.1989 1.1431 0.0742 0.435 Uiso 1 1 calc R . . C12 C 0.2135(4) 1.0407(3) 0.1615(3) 0.098(2) Uani 1 1 d . . . C13 C 0.1187(8) 1.1225(5) 0.1864(5) 0.148(5) Uani 1 1 d . . . H13A H 0.0811 1.0873 0.1708 0.222 Uiso 1 1 calc R . . H13B H 0.1018 1.1742 0.1794 0.222 Uiso 1 1 calc R . . H13C H 0.1240 1.1143 0.2222 0.222 Uiso 1 1 calc R . . C14 C 0.1943(3) 0.9759(3) 0.1901(3) 0.0723(15) Uani 1 1 d . . . H14 H 0.1605 0.9806 0.2151 0.087 Uiso 1 1 calc R . . C15 C 0.1468(2) 0.7909(2) 0.19375(14) 0.0406(8) Uani 1 1 d . . . C16 C 0.0885(3) 0.8119(2) 0.15425(17) 0.0521(10) Uani 1 1 d . . . H16 H 0.0869 0.8571 0.1356 0.063 Uiso 1 1 calc R . . C17 C 0.0367(3) 0.7540(2) 0.14909(17) 0.0506(10) Uani 1 1 d . . . H17 H -0.0076 0.7520 0.1265 0.061 Uiso 1 1 calc R . . C18 C 0.0629(2) 0.6962(2) 0.18494(14) 0.0405(8) Uani 1 1 d . . . C19 C 0.0248(2) 0.6259(2) 0.19111(16) 0.0427(8) Uani 1 1 d . . . C20 C -0.0354(3) 0.6047(2) 0.14951(17) 0.0510(10) Uani 1 1 d . . . C21 C -0.0129(3) 0.6018(3) 0.10064(18) 0.0609(11) Uani 1 1 d . . . H21 H 0.0384 0.6120 0.0951 0.073 Uiso 1 1 calc R . . C22 C -0.0664(4) 0.5840(3) 0.0601(2) 0.0702(14) Uani 1 1 d . . . C23 C 0.0286(5) 0.6024(6) 0.0015(3) 0.109(3) Uani 1 1 d . . . H23A H 0.0400 0.6534 0.0138 0.163 Uiso 1 1 calc R . . H23B H 0.0331 0.6007 -0.0341 0.163 Uiso 1 1 calc R . . H23C H 0.0647 0.5669 0.0183 0.163 Uiso 1 1 calc R . . C24 C -0.1418(4) 0.5672(3) 0.0682(2) 0.0729(16) Uani 1 1 d . . . C25 C -0.2314(4) 0.6014(4) 0.0004(3) 0.092(2) Uani 1 1 d . . . H25A H -0.2722 0.6225 0.0183 0.137 Uiso 1 1 calc R . . H25B H -0.2532 0.5807 -0.0311 0.137 Uiso 1 1 calc R . . H25C H -0.1949 0.6410 -0.0056 0.137 Uiso 1 1 calc R . . C26 C -0.1650(3) 0.5711(3) 0.1158(2) 0.0752(16) Uani 1 1 d . . . C27 C -0.2667(4) 0.5491(7) 0.1679(3) 0.140(4) Uani 1 1 d . . . H27A H -0.2344 0.5134 0.1876 0.209 Uiso 1 1 calc R . . H27B H -0.3195 0.5311 0.1649 0.209 Uiso 1 1 calc R . . H27C H -0.2641 0.5984 0.1840 0.209 Uiso 1 1 calc R . . C28 C -0.1116(3) 0.5901(3) 0.1576(2) 0.0659(13) Uani 1 1 d . . . H28 H -0.1277 0.5926 0.1898 0.079 Uiso 1 1 calc R . . C29 C 0.0413(2) 0.5758(2) 0.23172(15) 0.0423(8) Uani 1 1 d . . . C30 C 0.0022(2) 0.5035(2) 0.23951(17) 0.0504(10) Uani 1 1 d . . . H30 H -0.0357 0.4805 0.2174 0.060 Uiso 1 1 calc R . . C31 C 0.0309(2) 0.4761(2) 0.28459(16) 0.0483(9) Uani 1 1 d . . . H31 H 0.0165 0.4307 0.2995 0.058 Uiso 1 1 calc R . . C32 C 0.0881(2) 0.5301(2) 0.30532(15) 0.0406(8) Uani 1 1 d . . . C33 C 0.1301(2) 0.5241(2) 0.35297(15) 0.0433(8) Uani 1 1 d . . . C34 C 0.1083(2) 0.4612(2) 0.38751(16) 0.0473(9) Uani 1 1 d . . . C35 C 0.0394(3) 0.4643(3) 0.40951(16) 0.0516(10) Uani 1 1 d . . . H35 H 0.0046 0.5043 0.4018 0.062 Uiso 1 1 calc R . . C36 C 0.0220(3) 0.4075(3) 0.44325(17) 0.0603(12) Uani 1 1 d . . . C37 C -0.0990(4) 0.4613(5) 0.4558(3) 0.098(2) Uani 1 1 d . . . H37A H -0.0782 0.5102 0.4668 0.148 Uiso 1 1 calc R . . H37B H -0.1443 0.4502 0.4729 0.148 Uiso 1 1 calc R . . H37C H -0.1130 0.4627 0.4202 0.148 Uiso 1 1 calc R . . C38 C 0.0734(4) 0.3481(3) 0.4551(2) 0.0706(15) Uani 1 1 d . . . C39 C 0.0577(10) 0.2942(8) 0.5323(4) 0.226(8) Uani 1 1 d . . . H39A H 0.1040 0.3221 0.5435 0.340 Uiso 1 1 calc R . . H39B H 0.0593 0.2445 0.5479 0.340 Uiso 1 1 calc R . . H39C H 0.0130 0.3218 0.5415 0.340 Uiso 1 1 calc R . . C40 C 0.1430(3) 0.3450(3) 0.4328(2) 0.0698(14) Uani 1 1 d . . . C41 C 0.2609(6) 0.2794(6) 0.4263(5) 0.174(6) Uani 1 1 d . . . H41A H 0.2514 0.2692 0.3909 0.260 Uiso 1 1 calc R . . H41B H 0.2910 0.2383 0.4423 0.260 Uiso 1 1 calc R . . H41C H 0.2890 0.3267 0.4313 0.260 Uiso 1 1 calc R . . C42 C 0.1599(3) 0.4016(3) 0.39927(19) 0.0597(11) Uani 1 1 d . . . H42 H 0.2065 0.3997 0.3844 0.072 Uiso 1 1 calc R . . C43 C 0.1890(2) 0.5736(2) 0.37230(14) 0.0419(8) Uani 1 1 d . . . C44 C 0.2217(3) 0.5747(3) 0.42394(16) 0.0552(11) Uani 1 1 d . . . H44 H 0.2086 0.5423 0.4495 0.066 Uiso 1 1 calc R . . C45 C 0.2748(3) 0.6315(2) 0.42840(17) 0.0526(10) Uani 1 1 d . . . H45 H 0.3049 0.6456 0.4577 0.063 Uiso 1 1 calc R . . C46 C 0.2764(2) 0.6664(2) 0.37950(14) 0.0416(8) Uani 1 1 d . . . C47 C 0.3227(2) 0.7295(2) 0.36879(14) 0.0410(8) Uani 1 1 d . . . C48 C 0.3835(2) 0.7539(2) 0.40911(15) 0.0440(8) Uani 1 1 d . . . C49 C 0.4410(3) 0.7031(2) 0.42717(17) 0.0520(10) Uani 1 1 d . . . H49 H 0.4413 0.6534 0.4144 0.062 Uiso 1 1 calc R . . C50 C 0.4984(3) 0.7256(3) 0.46427(18) 0.0542(10) Uani 1 1 d . . . C51 C 0.5560(4) 0.6016(4) 0.4694(3) 0.094(2) Uani 1 1 d . . . H51A H 0.5073 0.5779 0.4750 0.140 Uiso 1 1 calc R . . H51B H 0.5976 0.5747 0.4883 0.140 Uiso 1 1 calc R . . H51C H 0.5635 0.5996 0.4343 0.140 Uiso 1 1 calc R . . C52 C 0.4997(2) 0.8003(3) 0.48256(17) 0.0536(10) Uani 1 1 d . . . C53 C 0.5453(5) 0.8131(5) 0.5666(2) 0.102(2) Uani 1 1 d . . . H53A H 0.4959 0.8351 0.5722 0.152 Uiso 1 1 calc R . . H53B H 0.5855 0.8373 0.5883 0.152 Uiso 1 1 calc R . . H53C H 0.5446 0.7591 0.5736 0.152 Uiso 1 1 calc R . . C54 C 0.4414(3) 0.8510(2) 0.46521(18) 0.0501(10) Uani 1 1 d . . . C55 C 0.3924(3) 0.9780(3) 0.4676(2) 0.0742(15) Uani 1 1 d . . . H55A H 0.3931 0.9822 0.4317 0.111 Uiso 1 1 calc R . . H55B H 0.4058 1.0266 0.4830 0.111 Uiso 1 1 calc R . . H55C H 0.3414 0.9633 0.4754 0.111 Uiso 1 1 calc R . . C56 C 0.3829(2) 0.8283(2) 0.42884(16) 0.0483(9) Uani 1 1 d . . . H56 H 0.3437 0.8625 0.4177 0.058 Uiso 1 1 calc R . . C57 C 0.2506(10) 0.6560(10) 0.0736(4) 0.219(8) Uani 1 1 d . . . H57A H 0.1999 0.6323 0.0741 0.263 Uiso 1 1 calc R . . H57B H 0.2501 0.6999 0.0960 0.263 Uiso 1 1 calc R . . C58 C 0.2497(11) 0.6808(11) 0.0366(7) 0.259(9) Uani 1 1 d . . . H58A H 0.2993 0.7036 0.0325 0.388 Uiso 1 1 calc R . . H58B H 0.2100 0.7195 0.0326 0.388 Uiso 1 1 calc R . . H58C H 0.2390 0.6415 0.0117 0.388 Uiso 1 1 calc R . . C59 C 0.1499(5) 0.4650(7) 0.1306(5) 0.152(5) Uani 1 1 d . . . H59A H 0.1391 0.5045 0.1054 0.182 Uiso 1 1 calc R . . H59B H 0.1338 0.4852 0.1619 0.182 Uiso 1 1 calc R . . C60 C 0.1043(9) 0.4070(11) 0.1177(5) 0.263(11) Uani 1 1 d . . . H60A H 0.1337 0.3602 0.1204 0.395 Uiso 1 1 calc R . . H60B H 0.0823 0.4136 0.0836 0.395 Uiso 1 1 calc R . . H60C H 0.0633 0.4046 0.1396 0.395 Uiso 1 1 calc R . . C61 C 0.2188(6) 0.3486(6) 0.2555(5) 0.173(7) Uani 1 1 d . . . H61A H 0.2170 0.3762 0.2870 0.208 Uiso 1 1 calc R . . H61B H 0.1695 0.3573 0.2359 0.208 Uiso 1 1 calc R . . C62 C 0.2232(10) 0.2775(7) 0.2659(5) 0.224(8) Uani 1 1 d . . . H62A H 0.2306 0.2490 0.2359 0.336 Uiso 1 1 calc R . . H62B H 0.1760 0.2611 0.2790 0.336 Uiso 1 1 calc R . . H62C H 0.2663 0.2686 0.2905 0.336 Uiso 1 1 calc R . . C63 C 0.3698(6) 0.4651(8) 0.3382(4) 0.159(5) Uani 1 1 d . . . H63A H 0.3289 0.4269 0.3346 0.191 Uiso 1 1 calc R . . H63B H 0.3445 0.5146 0.3399 0.191 Uiso 1 1 calc R . . C64 C 0.4093(8) 0.4533(7) 0.3831(3) 0.169(5) Uani 1 1 d . . . H64A H 0.4304 0.4023 0.3844 0.253 Uiso 1 1 calc R . . H64B H 0.3750 0.4593 0.4092 0.253 Uiso 1 1 calc R . . H64C H 0.4509 0.4899 0.3880 0.253 Uiso 1 1 calc R . . C65 C 0.5193(5) 0.6264(8) 0.3035(5) 0.180(6) Uani 1 1 d . . . H65A H 0.4848 0.6687 0.3093 0.216 Uiso 1 1 calc R . . H65B H 0.5209 0.5932 0.3328 0.216 Uiso 1 1 calc R . . C66 C 0.5904(9) 0.6549(10) 0.3007(7) 0.261(10) Uani 1 1 d . . . H66A H 0.6265 0.6136 0.2980 0.391 Uiso 1 1 calc R . . H66B H 0.6055 0.6842 0.3305 0.391 Uiso 1 1 calc R . . H66C H 0.5903 0.6874 0.2717 0.391 Uiso 1 1 calc R . . C67 C 0.4217(6) 0.7351(5) 0.1841(5) 0.139(4) Uani 1 1 d . . . H67A H 0.4105 0.7264 0.2186 0.167 Uiso 1 1 calc R . . H67B H 0.3794 0.7658 0.1684 0.167 Uiso 1 1 calc R . . C68 C 0.4885(8) 0.7807(7) 0.1861(4) 0.209(8) Uani 1 1 d . . . H68A H 0.5337 0.7484 0.1890 0.313 Uiso 1 1 calc R . . H68B H 0.4898 0.8141 0.2148 0.313 Uiso 1 1 calc R . . H68C H 0.4879 0.8108 0.1560 0.313 Uiso 1 1 calc R . . C69 C 0.3969(5) 0.4266(8) 0.1260(4) 0.132(4) Uani 1 1 d . . . H69 H 0.3565 0.4049 0.1019 0.158 Uiso 1 1 calc R . . C70 C 0.4254(8) 0.3948(5) 0.1738(5) 0.127(4) Uani 1 1 d . . . H70 H 0.4082 0.3471 0.1887 0.152 Uiso 1 1 calc R . . C71 C 0.4815(6) 0.4414(8) 0.1934(3) 0.121(4) Uani 1 1 d . . . H71 H 0.5129 0.4337 0.2256 0.145 Uiso 1 1 calc R . . C72 C 0.4905(5) 0.4985(6) 0.1607(5) 0.118(3) Uani 1 1 d . . . H72 H 0.5289 0.5397 0.1659 0.142 Uiso 1 1 calc R . . C73 C 0.4399(6) 0.4910(6) 0.1196(3) 0.110(3) Uani 1 1 d . . . H73 H 0.4355 0.5249 0.0901 0.132 Uiso 1 1 calc R . . Co1 Co 0.38098(4) 0.50250(4) 0.18342(2) 0.05418(16) Uani 1 1 d . . . Er1 Er 0.219211(9) 0.637329(9) 0.257400(6) 0.03373(7) Uani 1 1 d . . . N1 N 0.25709(17) 0.76111(17) 0.28576(12) 0.0382(6) Uani 1 1 d . . . N2 N 0.12962(17) 0.72010(17) 0.21249(12) 0.0373(6) Uani 1 1 d . . . N3 N 0.09515(18) 0.58925(18) 0.27221(12) 0.0392(6) Uani 1 1 d . . . N4 N 0.22323(19) 0.63056(17) 0.34607(12) 0.0377(7) Uani 1 1 d . . . O1 O 0.1862(5) 1.1112(3) 0.1685(4) 0.186(4) Uani 1 1 d . . . O2 O 0.2905(5) 1.0973(4) 0.1008(3) 0.162(3) Uani 1 1 d . . . O3 O 0.3467(4) 0.9618(4) 0.0783(2) 0.139(2) Uani 1 1 d . . . O4 O -0.0481(3) 0.5824(3) 0.01105(15) 0.0927(13) Uani 1 1 d . . . O5 O -0.1938(3) 0.5433(3) 0.02902(18) 0.1033(16) Uani 1 1 d . . . O6 O -0.2413(2) 0.5554(4) 0.1208(2) 0.1098(18) Uani 1 1 d . . . O7 O -0.0444(3) 0.4055(3) 0.46668(17) 0.0952(14) Uani 1 1 d . . . O8 O 0.0533(4) 0.2864(3) 0.4847(2) 0.1164(18) Uani 1 1 d . . . O9 O 0.1908(3) 0.2851(3) 0.4472(2) 0.1104(17) Uani 1 1 d . . . O10 O 0.5555(2) 0.6782(2) 0.48521(16) 0.0799(12) Uani 1 1 d . . . O11 O 0.5596(2) 0.8244(2) 0.51656(14) 0.0689(10) Uani 1 1 d . . . O12 O 0.4465(2) 0.92232(19) 0.48606(15) 0.0690(10) Uani 1 1 d . . . O16 O 0.3023(3) 0.6035(3) 0.09977(14) 0.0842(12) Uani 1 1 d . . . O17 O 0.2211(3) 0.4570(5) 0.1366(3) 0.174(4) Uani 1 1 d . . . O18 O 0.2790(3) 0.3833(2) 0.2287(2) 0.0929(14) Uani 1 1 d . . . O19 O 0.4039(4) 0.4643(4) 0.29673(19) 0.157(3) Uani 1 1 d . . . O20 O 0.4866(2) 0.5853(3) 0.26248(16) 0.0821(12) Uani 1 1 d . . . O21 O 0.4182(4) 0.6725(3) 0.1630(3) 0.176(4) Uani 1 1 d . . . C74 C 0.8999(7) 0.2151(8) 0.6606(6) 0.174(5) Uani 1 1 d . . . H74A H 0.8605 0.2445 0.6765 0.209 Uiso 1 1 calc R . . Cl1 Cl 0.8678(3) 0.1269(3) 0.6301(2) 0.244(2) Uani 1 1 d . . . Cl2 Cl 0.9859(4) 0.1984(4) 0.6965(3) 0.345(4) Uani 1 1 d . . . Cl3 Cl 0.9317(8) 0.2526(7) 0.6121(5) 0.560(10) Uani 1 1 d . . . P1 P 0.33762(12) 0.61651(12) 0.15769(7) 0.0408(4) Uani 0.50 1 d P . . P1' P 0.27210(17) 0.54829(17) 0.14719(10) 0.0644(6) Uani 0.50 1 d P . . P2 P 0.26870(12) 0.46585(11) 0.19632(9) 0.0438(4) Uani 0.50 1 d P . . P2' P 0.3177(2) 0.46288(16) 0.24831(11) 0.0695(7) Uani 0.50 1 d P . . P3 P 0.40295(10) 0.54553(12) 0.25975(8) 0.0408(4) Uani 0.50 1 d P . . P3' P 0.40891(16) 0.60589(19) 0.22079(12) 0.0702(7) Uani 0.50 1 d P . . O13 O 0.2764(3) 0.6547(3) 0.1854(2) 0.0446(12) Uani 0.50 1 d P . . O13' O 0.2252(6) 0.6015(6) 0.1768(3) 0.090(3) Uani 0.50 1 d P . . O14 O 0.2180(3) 0.5148(3) 0.2256(3) 0.0451(13) Uani 0.50 1 d P . . O14' O 0.2558(6) 0.5136(4) 0.2652(4) 0.094(3) Uani 0.50 1 d P . . O15 O 0.3456(3) 0.5993(4) 0.2804(2) 0.0465(13) Uani 0.50 1 d P . . O15' O 0.3500(4) 0.6440(4) 0.2478(5) 0.092(3) Uani 0.50 1 d P . . 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 0.0387(18) 0.0360(18) 0.047(2) -0.0028(15) 0.0012(15) -0.0077(15) C2 0.047(2) 0.051(2) 0.055(2) 0.0009(19) -0.0033(18) -0.022(2) C3 0.053(2) 0.045(2) 0.058(3) 0.0081(18) 0.002(2) -0.0190(18) C4 0.0427(19) 0.0375(19) 0.0459(19) 0.0010(16) 0.0035(15) -0.0080(16) C5 0.044(2) 0.0356(17) 0.047(2) 0.0059(16) 0.0047(16) -0.0035(16) C6 0.056(2) 0.044(2) 0.059(2) 0.0140(19) -0.0065(19) -0.0154(19) C7 0.074(3) 0.069(3) 0.062(3) 0.014(3) 0.008(2) -0.023(3) C8 0.099(5) 0.103(5) 0.076(4) 0.031(4) 0.005(3) -0.046(4) C9 0.197(12) 0.214(13) 0.108(7) -0.043(8) 0.077(8) -0.094(11) C10 0.102(5) 0.087(5) 0.115(6) 0.058(4) -0.004(4) -0.032(4) C11 0.164(12) 0.33(2) 0.37(2) 0.29(2) -0.011(14) -0.002(13) C12 0.086(4) 0.049(3) 0.155(7) 0.030(4) -0.009(4) -0.012(3) C13 0.197(12) 0.074(5) 0.188(11) -0.015(6) 0.096(10) -0.014(6) C14 0.067(3) 0.043(2) 0.106(4) 0.015(3) 0.003(3) -0.006(2) C15 0.0437(19) 0.0338(17) 0.0442(19) 0.0060(15) 0.0037(15) 0.0031(15) C16 0.053(2) 0.041(2) 0.060(2) 0.0137(18) -0.0078(19) -0.0016(18) C17 0.048(2) 0.046(2) 0.054(2) 0.0085(18) -0.0112(18) -0.0015(18) C18 0.0381(18) 0.0356(17) 0.047(2) -0.0004(15) -0.0025(15) -0.0031(15) C19 0.0376(19) 0.0406(19) 0.048(2) 0.0004(16) -0.0044(16) -0.0036(15) C20 0.050(2) 0.041(2) 0.058(2) 0.0070(18) -0.0147(18) -0.0075(18) C21 0.062(3) 0.059(3) 0.060(3) 0.002(2) -0.007(2) -0.006(2) C22 0.082(4) 0.062(3) 0.062(3) -0.005(2) -0.016(3) -0.009(3) C23 0.119(6) 0.137(7) 0.070(4) -0.007(5) 0.012(4) -0.020(6) C24 0.085(4) 0.057(3) 0.070(3) 0.007(2) -0.027(3) -0.023(3) C25 0.085(4) 0.099(5) 0.083(4) -0.004(4) -0.031(3) -0.003(4) C26 0.057(3) 0.071(3) 0.092(4) 0.021(3) -0.022(3) -0.026(3) C27 0.064(4) 0.239(12) 0.115(6) 0.015(7) -0.001(4) -0.045(6) C28 0.055(3) 0.069(3) 0.070(3) 0.020(3) -0.010(2) -0.019(2) C29 0.0369(18) 0.0376(18) 0.052(2) 0.0023(16) 0.0001(15) -0.0051(15) C30 0.046(2) 0.042(2) 0.060(3) 0.0020(18) -0.0072(18) -0.0143(17) C31 0.051(2) 0.0382(19) 0.055(2) 0.0056(17) 0.0024(18) -0.0116(17) C32 0.0407(18) 0.0345(17) 0.047(2) 0.0028(15) 0.0054(15) -0.0056(15) C33 0.0428(19) 0.0375(18) 0.050(2) 0.0050(16) 0.0068(16) -0.0060(16) C34 0.053(2) 0.041(2) 0.047(2) 0.0065(17) -0.0007(17) -0.0143(18) C35 0.053(2) 0.052(2) 0.049(2) 0.0029(19) 0.0019(18) -0.011(2) C36 0.061(3) 0.071(3) 0.049(2) 0.007(2) 0.006(2) -0.018(2) C37 0.085(4) 0.136(7) 0.078(4) -0.017(4) 0.028(3) -0.012(5) C38 0.086(4) 0.062(3) 0.062(3) 0.021(2) -0.001(3) -0.020(3) C39 0.36(2) 0.186(13) 0.119(9) 0.073(9) -0.032(11) -0.097(14) C40 0.073(3) 0.055(3) 0.081(4) 0.025(3) 0.002(3) -0.001(3) C41 0.148(9) 0.136(8) 0.250(13) 0.113(9) 0.089(9) 0.076(7) C42 0.061(3) 0.050(2) 0.068(3) 0.014(2) 0.007(2) -0.004(2) C43 0.046(2) 0.0393(19) 0.0400(18) 0.0035(15) 0.0010(15) -0.0032(16) C44 0.071(3) 0.056(2) 0.038(2) 0.0078(18) 0.0002(18) -0.018(2) C45 0.062(3) 0.054(2) 0.039(2) 0.0004(17) -0.0049(19) -0.012(2) C46 0.0432(19) 0.0389(18) 0.0418(19) -0.0003(16) -0.0015(15) -0.0064(16) C47 0.0397(18) 0.0378(18) 0.0444(19) -0.0058(15) -0.0022(15) -0.0058(15) C48 0.0417(19) 0.044(2) 0.045(2) -0.0034(16) -0.0031(15) -0.0072(16) C49 0.054(2) 0.043(2) 0.057(2) -0.0111(18) -0.0074(19) -0.0009(18) C50 0.046(2) 0.052(2) 0.062(3) -0.007(2) -0.0076(19) 0.0051(19) C51 0.104(5) 0.074(4) 0.097(5) -0.017(3) -0.019(4) 0.041(4) C52 0.044(2) 0.055(2) 0.058(2) -0.011(2) -0.0112(18) -0.0030(19) C53 0.112(5) 0.111(6) 0.074(4) -0.022(4) -0.029(4) 0.004(5) C54 0.049(2) 0.040(2) 0.059(3) -0.0090(18) -0.0040(19) -0.0042(17) C55 0.078(4) 0.043(2) 0.098(4) -0.010(3) -0.015(3) 0.001(2) C56 0.045(2) 0.041(2) 0.057(2) -0.0027(18) -0.0081(17) -0.0031(17) C57 0.279(19) 0.285(19) 0.090(7) 0.075(10) -0.004(9) 0.111(15) C58 0.27(2) 0.27(2) 0.230(19) 0.105(17) -0.031(16) 0.081(17) C59 0.096(6) 0.165(10) 0.188(10) -0.084(8) -0.028(6) 0.028(7) C60 0.233(17) 0.39(3) 0.156(11) -0.010(14) -0.020(11) -0.207(19) C61 0.149(11) 0.075(6) 0.31(2) 0.006(7) 0.094(12) -0.013(5) C62 0.35(2) 0.102(8) 0.228(16) 0.032(9) 0.074(15) -0.076(11) C63 0.127(8) 0.237(13) 0.113(7) 0.078(8) 0.014(6) 0.051(8) C64 0.259(15) 0.167(10) 0.077(5) 0.003(6) 0.000(7) -0.014(10) C65 0.077(5) 0.252(15) 0.206(12) -0.122(11) -0.017(7) -0.024(7) C66 0.175(14) 0.273(19) 0.31(2) 0.011(16) -0.106(14) -0.099(13) C67 0.140(8) 0.089(6) 0.199(11) -0.018(6) 0.075(7) -0.022(5) C68 0.299(17) 0.205(13) 0.123(8) -0.011(8) 0.025(9) -0.181(13) C69 0.080(5) 0.174(10) 0.140(8) -0.104(8) 0.005(5) 0.041(6) C70 0.152(9) 0.064(4) 0.180(10) -0.005(5) 0.094(8) 0.046(5) C71 0.106(6) 0.164(9) 0.092(5) -0.011(6) 0.012(5) 0.094(7) C72 0.065(4) 0.144(8) 0.153(9) -0.046(7) 0.049(5) 0.015(5) C73 0.121(7) 0.134(8) 0.081(5) -0.003(5) 0.041(5) 0.058(6) Co1 0.0500(3) 0.0564(3) 0.0568(3) -0.0069(3) 0.0083(3) 0.0182(3) Er1 0.03152(10) 0.03051(9) 0.03889(11) -0.00068(6) 0.00192(7) -0.00030(5) N1 0.0352(15) 0.0329(14) 0.0458(16) 0.0033(13) 0.0009(12) -0.0063(12) N2 0.0337(14) 0.0328(14) 0.0447(16) 0.0006(12) 0.0009(12) -0.0053(12) N3 0.0382(15) 0.0353(15) 0.0430(16) 0.0035(13) -0.0014(12) -0.0060(13) N4 0.0379(16) 0.0339(15) 0.0404(16) 0.0014(12) -0.0004(13) -0.0054(12) O1 0.153(6) 0.054(3) 0.359(13) 0.057(5) 0.063(7) -0.001(4) O2 0.184(7) 0.119(5) 0.180(6) 0.096(5) 0.003(5) -0.054(5) O3 0.165(6) 0.155(6) 0.106(4) 0.039(4) 0.055(4) -0.061(5) O4 0.111(4) 0.105(3) 0.060(2) -0.016(2) -0.009(2) -0.008(3) O5 0.110(3) 0.089(3) 0.099(3) 0.005(3) -0.055(3) -0.034(3) O6 0.058(2) 0.157(5) 0.108(4) 0.031(3) -0.026(2) -0.047(3) O7 0.078(3) 0.130(4) 0.081(3) 0.028(3) 0.028(2) -0.013(3) O8 0.143(5) 0.104(4) 0.104(4) 0.054(3) 0.019(3) -0.017(3) O9 0.115(4) 0.080(3) 0.139(4) 0.059(3) 0.022(3) 0.023(3) O10 0.070(2) 0.066(2) 0.096(3) -0.022(2) -0.032(2) 0.0239(19) O11 0.0560(19) 0.071(2) 0.075(2) -0.0184(19) -0.0228(16) -0.0047(17) O12 0.071(2) 0.0452(17) 0.085(2) -0.0206(17) -0.0238(18) 0.0000(16) O16 0.095(3) 0.101(3) 0.055(2) 0.011(2) 0.0033(19) 0.026(3) O17 0.061(3) 0.241(8) 0.218(7) -0.179(7) 0.005(3) -0.006(4) O18 0.091(3) 0.0464(19) 0.144(4) -0.003(2) 0.028(3) 0.003(2) O19 0.216(7) 0.183(6) 0.072(3) 0.033(4) 0.025(4) 0.144(6) O20 0.0437(17) 0.106(3) 0.094(3) -0.023(2) -0.0037(17) 0.007(2) O21 0.191(6) 0.084(3) 0.285(9) -0.077(5) 0.188(7) -0.055(4) C74 0.130(8) 0.177(12) 0.229(14) 0.033(11) 0.089(9) 0.058(8) Cl1 0.236(5) 0.167(4) 0.337(7) -0.080(4) 0.065(5) 0.020(3) Cl2 0.307(8) 0.256(7) 0.484(12) -0.009(7) 0.109(8) 0.094(6) Cl3 0.72(2) 0.438(15) 0.586(18) 0.062(13) 0.403(18) 0.271(15) P1 0.0393(9) 0.0456(10) 0.0390(10) 0.0010(8) 0.0118(8) 0.0059(8) P1' 0.0680(15) 0.0665(16) 0.0584(14) -0.0116(12) 0.0046(12) 0.0095(13) P2 0.0395(9) 0.0304(9) 0.0617(12) -0.0122(8) 0.0055(9) 0.0031(8) P2' 0.087(2) 0.0520(14) 0.0703(16) 0.0010(12) 0.0096(14) 0.0184(14) P3 0.0286(8) 0.0482(11) 0.0450(10) -0.0004(8) 0.0005(7) 0.0109(8) P3' 0.0484(13) 0.0762(18) 0.0868(19) -0.0108(16) 0.0107(13) 0.0054(13) O13 0.045(3) 0.042(3) 0.050(3) 0.009(2) 0.019(2) 0.010(2) O13' 0.097(6) 0.113(7) 0.057(4) -0.023(5) -0.005(4) 0.056(6) O14 0.041(3) 0.031(3) 0.065(4) -0.006(3) 0.014(3) -0.004(2) O14' 0.118(7) 0.040(4) 0.136(8) 0.030(5) 0.077(7) 0.023(4) O15 0.035(3) 0.053(3) 0.050(3) -0.010(3) -0.004(2) 0.012(3) O15' 0.027(3) 0.061(4) 0.193(11) -0.026(6) 0.028(5) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.369(5) . ? C1 C47 1.397(5) . ? C1 C2 1.441(5) . ? C2 C3 1.344(6) . ? C3 C4 1.444(5) . ? C4 N1 1.380(5) . ? C4 C5 1.390(5) . ? C5 C15 1.399(5) . ? C5 C6 1.505(5) . ? C6 C14 1.368(7) . ? C6 C7 1.384(7) . ? C7 C8 1.382(7) . ? C8 C10 1.348(12) . ? C8 O3 1.383(9) . ? C9 O3 1.388(14) . ? C10 O2 1.377(7) . ? C10 C12 1.399(12) . ? C11 O2 1.297(13) . ? C12 O1 1.336(9) . ? C12 C14 1.418(8) . ? C13 O1 1.316(11) . ? C15 N2 1.374(5) . ? C15 C16 1.435(5) . ? C16 C17 1.346(6) . ? C17 C18 1.434(5) . ? C18 N2 1.373(5) . ? C18 C19 1.407(5) . ? C19 C29 1.400(6) . ? C19 C20 1.495(5) . ? C20 C28 1.377(7) . ? C20 C21 1.396(7) . ? C21 C22 1.391(7) . ? C22 C24 1.372(9) . ? C22 O4 1.375(7) . ? C23 O4 1.417(9) . ? C24 C26 1.369(9) . ? C24 O5 1.379(6) . ? C25 O5 1.391(8) . ? C26 O6 1.364(7) . ? C26 C28 1.418(7) . ? C27 O6 1.373(9) . ? C29 N3 1.378(5) . ? C29 C30 1.454(5) . ? C30 C31 1.345(6) . ? C31 C32 1.437(5) . ? C32 N3 1.370(5) . ? C32 C33 1.408(6) . ? C33 C43 1.396(5) . ? C33 C34 1.502(5) . ? C34 C35 1.376(6) . ? C34 C42 1.386(6) . ? C35 C36 1.390(6) . ? C36 O7 1.356(6) . ? C36 C38 1.381(8) . ? C37 O7 1.368(9) . ? C38 C40 1.390(8) . ? C38 O8 1.396(6) . ? C39 O8 1.273(12) . ? C40 O9 1.364(7) . ? C40 C42 1.382(7) . ? C41 O9 1.384(10) . ? C43 N4 1.379(5) . ? C43 C44 1.440(5) . ? C44 C45 1.346(6) . ? C45 C46 1.442(6) . ? C46 N4 1.370(5) . ? C46 C47 1.406(5) . ? C47 C48 1.494(5) . ? C48 C49 1.383(6) . ? C48 C56 1.401(6) . ? C49 C50 1.391(6) . ? C50 O10 1.365(5) . ? C50 C52 1.390(6) . ? C51 O10 1.401(7) . ? C52 O11 1.377(5) . ? C52 C54 1.385(6) . ? C53 O11 1.394(8) . ? C54 O12 1.361(5) . ? C54 C56 1.392(6) . ? C55 O12 1.404(6) . ? C57 C58 1.077(16) . ? C57 O16 1.416(12) . ? C59 O17 1.234(9) . ? C59 C60 1.308(15) . ? C61 C62 1.270(14) . ? C61 O18 1.450(10) . ? C63 O19 1.301(10) . ? C63 C64 1.338(12) . ? C65 C66 1.333(17) . ? C65 O20 1.382(10) . ? C67 O21 1.226(10) . ? C67 C68 1.398(12) . ? C69 C73 1.366(14) . ? C69 C70 1.436(14) . ? C69 Co1 2.061(7) . ? C70 C71 1.334(14) . ? C70 Co1 2.052(6) . ? C71 C72 1.342(13) . ? C71 Co1 2.034(6) . ? C72 C73 1.344(12) . ? C72 Co1 2.040(6) . ? C73 Co1 2.074(7) . ? Co1 P3' 2.094(3) . ? Co1 P2 2.101(2) . ? Co1 P3 2.170(2) . ? Co1 P1' 2.184(3) . ? Co1 P1 2.210(2) . ? Co1 P2' 2.241(3) . ? Er1 O14' 2.250(7) . ? Er1 O13' 2.251(7) . ? Er1 O13 2.260(5) . ? Er1 O14 2.297(5) . ? Er1 O15' 2.300(6) . ? Er1 O15 2.309(5) . ? Er1 N1 2.358(3) . ? Er1 N2 2.359(3) . ? Er1 N4 2.363(3) . ? Er1 N3 2.369(3) . ? O16 P1 1.624(4) . ? O16 P1' 1.709(5) . ? O17 P2 1.731(7) . ? O17 P1' 1.827(8) . ? O18 P2' 1.605(5) . ? O18 P2 1.678(5) . ? O19 P3 1.725(7) . ? O19 P2' 1.879(8) . ? O20 P3 1.599(4) . ? O20 P3' 1.701(5) . ? O21 P1 1.695(6) . ? O21 P3' 1.947(9) . ? C74 Cl3 1.591(15) . ? C74 Cl2 1.717(14) . ? C74 Cl1 1.802(15) . ? P1 O13 1.502(5) . ? P1 P1' 1.648(4) . ? P1 P3' 2.000(4) . ? P1 O13' 2.070(11) . ? P1' O13' 1.503(8) . ? P1' P2 1.949(4) . ? P1' O13 2.115(7) . ? P2 O14 1.494(6) . ? P2 P2' 1.558(4) . ? P2 O14' 2.048(10) . ? P2' O14' 1.490(8) . ? P2' O14 1.990(7) . ? P2' P3 2.062(4) . ? P3 P3' 1.489(4) . ? P3 O15 1.506(6) . ? P3 O15' 1.957(8) . ? P3' O15' 1.461(8) . ? P3' O15 2.016(7) . ? O13 O13' 1.287(12) . ? O14 O14' 1.189(12) . ? O15 O15' 1.175(12) . ? 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 N1 C1 C47 125.1(3) . . ? N1 C1 C2 109.6(3) . . ? C47 C1 C2 125.1(4) . . ? C3 C2 C1 107.1(4) . . ? C2 C3 C4 107.6(4) . . ? N1 C4 C5 125.9(3) . . ? N1 C4 C3 108.8(3) . . ? C5 C4 C3 125.2(4) . . ? C4 C5 C15 125.4(3) . . ? C4 C5 C6 116.9(3) . . ? C15 C5 C6 117.6(3) . . ? C14 C6 C7 120.0(5) . . ? C14 C6 C5 121.3(5) . . ? C7 C6 C5 118.7(4) . . ? C8 C7 C6 121.2(6) . . ? C10 C8 C7 120.0(7) . . ? C10 C8 O3 115.9(6) . . ? C7 C8 O3 124.1(8) . . ? C8 C10 O2 120.0(8) . . ? C8 C10 C12 120.2(5) . . ? O2 C10 C12 119.7(8) . . ? O1 C12 C10 116.5(7) . . ? O1 C12 C14 123.6(8) . . ? C10 C12 C14 119.9(6) . . ? C6 C14 C12 118.7(6) . . ? N2 C15 C5 125.6(3) . . ? N2 C15 C16 109.6(3) . . ? C5 C15 C16 124.8(3) . . ? C17 C16 C15 107.4(4) . . ? C16 C17 C18 107.0(3) . . ? N2 C18 C19 125.5(3) . . ? N2 C18 C17 109.9(3) . . ? C19 C18 C17 124.6(3) . . ? C29 C19 C18 124.7(4) . . ? C29 C19 C20 119.9(3) . . ? C18 C19 C20 115.4(4) . . ? C28 C20 C21 119.5(4) . . ? C28 C20 C19 122.6(4) . . ? C21 C20 C19 117.9(4) . . ? C22 C21 C20 120.8(5) . . ? C24 C22 O4 116.8(5) . . ? C24 C22 C21 119.8(5) . . ? O4 C22 C21 123.4(6) . . ? C26 C24 C22 120.1(5) . . ? C26 C24 O5 119.4(6) . . ? C22 C24 O5 120.4(6) . . ? O6 C26 C24 116.8(5) . . ? O6 C26 C28 122.3(6) . . ? C24 C26 C28 120.9(5) . . ? C20 C28 C26 118.9(5) . . ? N3 C29 C19 125.1(3) . . ? N3 C29 C30 108.9(3) . . ? C19 C29 C30 125.9(4) . . ? C31 C30 C29 107.3(4) . . ? C30 C31 C32 107.1(3) . . ? N3 C32 C33 124.6(3) . . ? N3 C32 C31 110.1(3) . . ? C33 C32 C31 125.3(3) . . ? C43 C33 C32 125.8(3) . . ? C43 C33 C34 116.1(4) . . ? C32 C33 C34 118.0(3) . . ? C35 C34 C42 119.8(4) . . ? C35 C34 C33 120.6(4) . . ? C42 C34 C33 119.5(4) . . ? C34 C35 C36 119.8(5) . . ? O7 C36 C38 115.4(5) . . ? O7 C36 C35 124.0(5) . . ? C38 C36 C35 120.6(5) . . ? C36 C38 C40 119.7(5) . . ? C36 C38 O8 121.1(6) . . ? C40 C38 O8 118.8(6) . . ? O9 C40 C42 124.7(6) . . ? O9 C40 C38 115.8(5) . . ? C42 C40 C38 119.5(5) . . ? C40 C42 C34 120.7(5) . . ? N4 C43 C33 126.1(3) . . ? N4 C43 C44 109.1(3) . . ? C33 C43 C44 124.7(4) . . ? C45 C44 C43 107.3(4) . . ? C44 C45 C46 107.5(4) . . ? N4 C46 C47 125.7(4) . . ? N4 C46 C45 109.2(3) . . ? C47 C46 C45 125.0(4) . . ? C1 C47 C46 124.9(3) . . ? C1 C47 C48 118.2(3) . . ? C46 C47 C48 116.9(3) . . ? C49 C48 C56 119.5(4) . . ? C49 C48 C47 120.2(4) . . ? C56 C48 C47 120.3(4) . . ? C48 C49 C50 120.6(4) . . ? O10 C50 C49 124.1(4) . . ? O10 C50 C52 115.8(4) . . ? C49 C50 C52 120.0(4) . . ? O11 C52 C54 120.3(4) . . ? O11 C52 C50 120.1(4) . . ? C54 C52 C50 119.5(4) . . ? O12 C54 C52 115.4(4) . . ? O12 C54 C56 124.0(4) . . ? C52 C54 C56 120.6(4) . . ? C54 C56 C48 119.7(4) . . ? C58 C57 O16 131.8(18) . . ? O17 C59 C60 121.1(13) . . ? C62 C61 O18 118.9(11) . . ? O19 C63 C64 121.7(10) . . ? C66 C65 O20 117.4(13) . . ? O21 C67 C68 122.0(10) . . ? C73 C69 C70 106.4(8) . . ? C73 C69 Co1 71.2(4) . . ? C70 C69 Co1 69.2(4) . . ? C71 C70 C69 106.9(9) . . ? C71 C70 Co1 70.2(4) . . ? C69 C70 Co1 69.9(4) . . ? C70 C71 C72 108.6(9) . . ? C70 C71 Co1 71.7(4) . . ? C72 C71 Co1 71.0(4) . . ? C71 C72 C73 110.7(10) . . ? C71 C72 Co1 70.5(4) . . ? C73 C72 Co1 72.3(4) . . ? C72 C73 C69 107.3(9) . . ? C72 C73 Co1 69.6(4) . . ? C69 C73 Co1 70.2(4) . . ? C71 Co1 C72 38.5(4) . . ? C71 Co1 C70 38.1(4) . . ? C72 Co1 C70 64.2(4) . . ? C71 Co1 C69 65.8(3) . . ? C72 Co1 C69 64.3(4) . . ? C70 Co1 C69 40.9(4) . . ? C71 Co1 C73 65.1(3) . . ? C72 Co1 C73 38.1(4) . . ? C70 Co1 C73 65.9(4) . . ? C69 Co1 C73 38.6(4) . . ? C71 Co1 P3' 103.4(4) . . ? C72 Co1 P3' 89.5(3) . . ? C70 Co1 P3' 140.7(5) . . ? C69 Co1 P3' 149.9(4) . . ? C73 Co1 P3' 111.4(4) . . ? C71 Co1 P2 127.6(5) . . ? C72 Co1 P2 159.1(3) . . ? C70 Co1 P2 96.0(3) . . ? C69 Co1 P2 96.7(3) . . ? C73 Co1 P2 129.5(4) . . ? P3' Co1 P2 111.04(9) . . ? C71 Co1 P3 89.1(3) . . ? C72 Co1 P3 101.8(3) . . ? C70 Co1 P3 113.4(4) . . ? C69 Co1 P3 153.5(4) . . ? C73 Co1 P3 138.4(4) . . ? P3' Co1 P3 40.83(11) . . ? P2 Co1 P3 92.00(8) . . ? C71 Co1 P1' 159.9(3) . . ? C72 Co1 P1' 131.7(4) . . ? C70 Co1 P1' 126.5(5) . . ? C69 Co1 P1' 94.3(3) . . ? C73 Co1 P1' 98.1(3) . . ? P3' Co1 P1' 92.71(11) . . ? P2 Co1 P1' 54.07(10) . . ? P3 Co1 P1' 110.94(9) . . ? C71 Co1 P1 140.5(5) . . ? C72 Co1 P1 103.6(4) . . ? C70 Co1 P1 154.6(4) . . ? C69 Co1 P1 114.2(4) . . ? C73 Co1 P1 90.6(3) . . ? P3' Co1 P1 55.31(11) . . ? P2 Co1 P1 91.87(8) . . ? P3 Co1 P1 90.32(8) . . ? P1' Co1 P1 44.03(10) . . ? C71 Co1 P2' 102.1(4) . . ? C72 Co1 P2' 138.7(4) . . ? C70 Co1 P2' 91.7(3) . . ? C69 Co1 P2' 119.0(5) . . ? C73 Co1 P2' 156.5(3) . . ? P3' Co1 P2' 90.26(12) . . ? P2 Co1 P2' 41.89(11) . . ? P3 Co1 P2' 55.72(10) . . ? P1' Co1 P2' 89.58(11) . . ? P1 Co1 P2' 109.96(9) . . ? O14' Er1 O13' 77.6(4) . . ? O14' Er1 O13 93.8(2) . . ? O13' Er1 O13 33.2(3) . . ? O14' Er1 O14 30.3(3) . . ? O13' Er1 O14 52.3(3) . . ? O13 Er1 O14 78.5(2) . . ? O14' Er1 O15' 77.8(3) . . ? O13' Er1 O15' 77.0(4) . . ? O13 Er1 O15' 52.2(4) . . ? O14 Er1 O15' 88.9(2) . . ? O14' Er1 O15 56.7(3) . . ? O13' Er1 O15 92.7(3) . . ? O13 Er1 O15 77.7(2) . . ? O14 Er1 O15 78.9(2) . . ? O15' Er1 O15 29.5(3) . . ? O14' Er1 N1 141.2(3) . . ? O13' Er1 N1 121.6(3) . . ? O13 Er1 N1 91.14(18) . . ? O14 Er1 N1 164.04(16) . . ? O15' Er1 N1 75.1(2) . . ? O15 Er1 N1 87.12(17) . . ? O14' Er1 N2 142.9(3) . . ? O13' Er1 N2 76.8(2) . . ? O13 Er1 N2 78.74(16) . . ? O14 Er1 N2 113.43(18) . . ? O15' Er1 N2 121.2(3) . . ? O15 Er1 N2 150.43(19) . . ? N1 Er1 N2 75.72(10) . . ? O14' Er1 N4 83.0(3) . . ? O13' Er1 N4 160.5(3) . . ? O13 Er1 N4 151.97(18) . . ? O14 Er1 N4 108.78(19) . . ? O15' Er1 N4 100.1(3) . . ? O15 Er1 N4 77.32(17) . . ? N1 Er1 N4 75.10(10) . . ? N2 Er1 N4 119.71(11) . . ? O14' Er1 N3 84.1(3) . . ? O13' Er1 N3 100.6(3) . . ? O13 Er1 N3 131.54(18) . . ? O14 Er1 N3 75.85(16) . . ? O15' Er1 N3 161.8(2) . . ? O15 Er1 N3 134.59(19) . . ? N1 Er1 N3 119.90(11) . . ? N2 Er1 N3 74.91(10) . . ? N4 Er1 N3 76.01(11) . . ? C1 N1 C4 106.7(3) . . ? C1 N1 Er1 122.4(2) . . ? C4 N1 Er1 121.6(2) . . ? C15 N2 C18 106.1(3) . . ? C15 N2 Er1 125.5(2) . . ? C18 N2 Er1 124.4(2) . . ? C32 N3 C29 106.5(3) . . ? C32 N3 Er1 120.7(2) . . ? C29 N3 Er1 119.0(2) . . ? C46 N4 C43 106.9(3) . . ? C46 N4 Er1 125.8(3) . . ? C43 N4 Er1 124.7(2) . . ? C13 O1 C12 121.7(7) . . ? C11 O2 C10 118.2(9) . . ? C8 O3 C9 118.2(7) . . ? C22 O4 C23 117.9(5) . . ? C24 O5 C25 115.7(5) . . ? C26 O6 C27 120.0(5) . . ? C36 O7 C37 118.8(5) . . ? C39 O8 C38 119.2(8) . . ? C40 O9 C41 118.1(5) . . ? C50 O10 C51 118.5(4) . . ? C52 O11 C53 113.5(5) . . ? C54 O12 C55 118.2(4) . . ? C57 O16 P1 122.9(7) . . ? C57 O16 P1' 120.4(8) . . ? P1 O16 P1' 59.19(18) . . ? C59 O17 P2 119.4(7) . . ? C59 O17 P1' 112.5(8) . . ? P2 O17 P1' 66.4(2) . . ? C61 O18 P2' 119.7(6) . . ? C61 O18 P2 124.4(5) . . ? P2' O18 P2 56.58(19) . . ? C63 O19 P3 119.8(7) . . ? C63 O19 P2' 101.1(7) . . ? P3 O19 P2' 69.7(2) . . ? C65 O20 P3 124.2(6) . . ? C65 O20 P3' 130.4(6) . . ? P3 O20 P3' 53.55(17) . . ? C67 O21 P1 123.8(6) . . ? C67 O21 P3' 99.9(7) . . ? P1 O21 P3' 66.2(2) . . ? Cl3 C74 Cl2 100.2(8) . . ? Cl3 C74 Cl1 95.7(10) . . ? Cl2 C74 Cl1 108.8(7) . . ? O13 P1 O16 108.1(3) . . ? O13 P1 P1' 84.2(3) . . ? O16 P1 P1' 63.0(2) . . ? O13 P1 O21 108.3(3) . . ? O16 P1 O21 113.2(4) . . ? P1' P1 O21 167.3(2) . . ? O13 P1 P3' 91.9(3) . . ? O16 P1 P3' 159.4(2) . . ? P1' P1 P3' 115.86(18) . . ? O21 P1 P3' 63.0(3) . . ? O13 P1 O13' 38.2(3) . . ? O16 P1 O13' 86.5(3) . . ? P1' P1 O13' 46.0(3) . . ? O21 P1 O13' 146.5(3) . . ? P3' P1 O13' 107.4(2) . . ? O13 P1 Co1 118.6(2) . . ? O16 P1 Co1 104.9(2) . . ? P1' P1 Co1 67.16(13) . . ? O21 P1 Co1 103.9(3) . . ? P3' P1 Co1 59.40(11) . . ? O13' P1 Co1 96.2(3) . . ? O13' P1' P1 82.0(5) . . ? O13' P1' O16 105.0(5) . . ? P1 P1' O16 57.8(2) . . ? O13' P1' O17 110.1(5) . . ? P1 P1' O17 165.5(3) . . ? O16 P1' O17 123.4(3) . . ? O13' P1' P2 92.8(4) . . ? P1 P1' P2 118.72(18) . . ? O16 P1' P2 160.6(2) . . ? O17 P1' P2 54.5(3) . . ? O13' P1' O13 37.0(5) . . ? P1 P1' O13 44.96(17) . . ? O16 P1' O13 82.2(2) . . ? O17 P1' O13 146.4(3) . . ? P2 P1' O13 108.9(2) . . ? O13' P1' Co1 118.5(3) . . ? P1 P1' Co1 68.80(13) . . ? O16 P1' Co1 102.9(2) . . ? O17 P1' Co1 97.7(3) . . ? P2 P1' Co1 60.78(10) . . ? O13 P1' Co1 96.7(2) . . ? O14 P2 P2' 81.4(3) . . ? O14 P2 O18 105.1(3) . . ? P2' P2 O18 59.4(2) . . ? O14 P2 O17 106.3(3) . . ? P2' P2 O17 171.7(3) . . ? O18 P2 O17 114.6(4) . . ? O14 P2 P1' 89.2(3) . . ? P2' P2 P1' 125.14(18) . . ? O18 P2 P1' 165.7(2) . . ? O17 P2 P1' 59.2(3) . . ? O14 P2 O14' 35.0(3) . . ? P2' P2 O14' 46.4(3) . . ? O18 P2 O14' 84.4(3) . . ? O17 P2 O14' 141.3(4) . . ? P1' P2 O14' 108.4(2) . . ? O14 P2 Co1 120.5(2) . . ? P2' P2 Co1 73.86(15) . . ? O18 P2 Co1 106.79(18) . . ? O17 P2 Co1 104.0(3) . . ? P1' P2 Co1 65.15(11) . . ? O14' P2 Co1 101.7(3) . . ? O14' P2' P2 84.4(5) . . ? O14' P2' O18 108.8(5) . . ? P2 P2' O18 64.1(2) . . ? O14' P2' O19 109.3(6) . . ? P2 P2' O19 160.5(3) . . ? O18 P2' O19 121.0(3) . . ? O14' P2' O14 36.5(5) . . ? P2 P2' O14 47.9(2) . . ? O18 P2' O14 88.3(3) . . ? O19 P2' O14 144.3(3) . . ? O14' P2' P3 93.7(4) . . ? P2 P2' P3 115.49(19) . . ? O18 P2' P3 157.1(3) . . ? O19 P2' P3 51.7(3) . . ? O14 P2' P3 108.3(2) . . ? O14' P2' Co1 117.8(3) . . ? P2 P2' Co1 64.25(13) . . ? O18 P2' Co1 103.4(2) . . ? O19 P2' Co1 96.6(3) . . ? O14 P2' Co1 95.5(2) . . ? P3 P2' Co1 60.42(11) . . ? P3' P3 O15 84.6(3) . . ? P3' P3 O20 66.7(2) . . ? O15 P3 O20 109.7(3) . . ? P3' P3 O19 169.0(3) . . ? O15 P3 O19 105.8(3) . . ? O20 P3 O19 111.7(3) . . ? P3' P3 O15' 47.8(3) . . ? O15 P3 O15' 36.8(4) . . ? O20 P3 O15' 92.0(3) . . ? O19 P3 O15' 142.4(4) . . ? P3' P3 P2' 118.99(18) . . ? O15 P3 P2' 90.2(3) . . ? O20 P3 P2' 160.0(2) . . ? O19 P3 P2' 58.7(3) . . ? O15' P3 P2' 105.7(2) . . ? P3' P3 Co1 66.82(14) . . ? O15 P3 Co1 119.7(2) . . ? O20 P3 Co1 105.74(18) . . ? O19 P3 Co1 104.2(2) . . ? O15' P3 Co1 96.4(4) . . ? P2' P3 Co1 63.87(10) . . ? O15' P3' P3 83.1(5) . . ? O15' P3' O20 108.5(5) . . ? P3 P3' O20 59.7(2) . . ? O15' P3' O21 103.4(5) . . ? P3 P3' O21 171.6(3) . . ? O20 P3' O21 121.7(3) . . ? O15' P3' P1 88.3(5) . . ? P3 P3' P1 125.2(2) . . ? O20 P3' P1 163.2(2) . . ? O21 P3' P1 50.8(3) . . ? O15' P3' O15 35.1(4) . . ? P3 P3' O15 48.0(2) . . ? O20 P3' O15 85.7(3) . . ? O21 P3' O15 138.5(3) . . ? P1 P3' O15 109.4(2) . . ? O15' P3' Co1 119.1(3) . . ? P3 P3' Co1 72.35(16) . . ? O20 P3' Co1 105.3(2) . . ? O21 P3' Co1 99.7(2) . . ? P1 P3' Co1 65.30(11) . . ? O15 P3' Co1 102.0(2) . . ? O13' O13 P1 95.5(5) . . ? O13' O13 P1' 44.7(4) . . ? P1 O13 P1' 50.8(2) . . ? O13' O13 Er1 73.0(4) . . ? P1 O13 Er1 138.0(3) . . ? P1' O13 Er1 107.1(3) . . ? O13 O13' P1' 98.3(7) . . ? O13 O13' P1 46.3(4) . . ? P1' O13' P1 52.0(3) . . ? O13 O13' Er1 73.8(4) . . ? P1' O13' Er1 138.5(5) . . ? P1 O13' Er1 109.2(4) . . ? O14' O14 P2 98.9(6) . . ? O14' O14 P2' 48.2(4) . . ? P2 O14 P2' 50.7(2) . . ? O14' O14 Er1 72.7(4) . . ? P2 O14 Er1 137.6(3) . . ? P2' O14 Er1 109.4(3) . . ? O14 O14' P2' 95.3(7) . . ? O14 O14' P2 46.1(4) . . ? P2' O14' P2 49.2(3) . . ? O14 O14' Er1 77.0(5) . . ? P2' O14' Er1 138.1(5) . . ? P2 O14' Er1 111.1(4) . . ? O15' O15 P3 93.0(5) . . ? O15' O15 P3' 45.7(4) . . ? P3 O15 P3' 47.3(2) . . ? O15' O15 Er1 74.8(4) . . ? P3 O15 Er1 136.0(3) . . ? P3' O15 Er1 110.1(3) . . ? O15 O15' P3' 99.2(6) . . ? O15 O15' P3 50.2(4) . . ? P3' O15' P3 49.1(3) . . ? O15 O15' Er1 75.7(4) . . ? P3' O15' Er1 140.2(5) . . ? P3 O15' Er1 112.8(4) . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 27.58 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 1.186 _refine_diff_density_min -0.870 _refine_diff_density_rms 0.104 #=======================End of compound 1========================= #=======================Data of compound 3========================= data_cc _database_code_CSD 167524 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H64 Cl3 Co Er N4 O9 P3' _chemical_formula_weight 1434.62 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Er' 'Er' -0.2586 4.9576 '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 Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 13.283(3) _cell_length_b 21.498(4) _cell_length_c 23.681(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.78(3) _cell_angle_gamma 90.00 _cell_volume 6538(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Purple _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.457 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2908 _exptl_absorpt_coefficient_mu 1.780 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Smart CCD' _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 17477 _diffrn_reflns_av_R_equivalents 0.0337 _diffrn_reflns_av_sigmaI/netI 0.0528 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10438 _reflns_number_gt 8292 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^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 SHELXL _refine_ls_extinction_coef 0.00000(4) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 10438 _refine_ls_number_parameters 666 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1389 _refine_ls_wR_factor_gt 0.1274 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.001 _refine_ls_shift/su_max 5.143 _refine_ls_shift/su_mean 0.036 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 Er1 Er 1.45357(6) 0.324730(12) 0.76979(4) 0.04437(11) Uani 1 1 d . . . Co1 Co 1.4558(5) 0.12812(5) 0.77158(19) 0.1091(6) Uani 1 1 d . . . P1 P 1.3623(4) 0.18438(13) 0.69369(14) 0.0856(10) Uani 1 1 d . . . P2 P 1.3755(3) 0.18589(13) 0.82568(14) 0.0788(9) Uani 1 1 d . . . P3 P 1.5782(3) 0.18100(13) 0.78296(17) 0.0866(10) Uani 1 1 d . . . N1 N 1.3799(7) 0.3836(4) 0.6859(4) 0.035(2) Uani 1 1 d . . . N2 N 1.5967(8) 0.3795(5) 0.7521(5) 0.045(3) Uani 1 1 d . . . N3 N 1.5230(11) 0.3782(6) 0.8597(5) 0.065(4) Uani 1 1 d . . . N4 N 1.3130(10) 0.3810(5) 0.7906(4) 0.051(3) Uani 1 1 d . . . C1 C 1.2827(12) 0.3876(6) 0.6601(6) 0.057(4) Uani 1 1 d . . . C2 C 1.2548(11) 0.3846(7) 0.5942(7) 0.061(4) Uani 1 1 d . . . H2A H 1.1900 0.3824 0.5676 0.073 Uiso 1 1 calc R . . C3 C 1.3552(13) 0.3860(8) 0.5846(6) 0.071(5) Uani 1 1 d . . . H3A H 1.3709 0.3886 0.5486 0.085 Uiso 1 1 calc R . . C4 C 1.4270(7) 0.3827(5) 0.6393(5) 0.045(3) Uani 1 1 d . . . C5 C 1.5348(12) 0.3862(6) 0.6437(6) 0.049(4) Uani 1 1 d . . . C6 C 1.6140(9) 0.3900(6) 0.6963(5) 0.045(3) Uani 1 1 d . . . C7 C 1.7204(12) 0.4005(5) 0.7009(7) 0.058(4) Uani 1 1 d . . . H7A H 1.7496 0.4070 0.6696 0.069 Uiso 1 1 calc R . . C8 C 1.7754(13) 0.3997(7) 0.7597(6) 0.059(4) Uani 1 1 d . . . H8A H 1.8469 0.4031 0.7755 0.071 Uiso 1 1 calc R . . C9 C 1.6899(10) 0.3917(6) 0.7917(6) 0.047(3) Uani 1 1 d . . . C10 C 1.7074(11) 0.3887(7) 0.8516(5) 0.050(4) Uani 1 1 d . . . C11 C 1.6346(9) 0.3827(6) 0.8835(6) 0.051(4) Uani 1 1 d . . . C12 C 1.6484(14) 0.3885(8) 0.9435(6) 0.072(5) Uani 1 1 d . . . H12A H 1.7125 0.3947 0.9700 0.086 Uiso 1 1 calc R . . C13 C 1.5611(12) 0.3841(7) 0.9578(7) 0.061(4) Uani 1 1 d . . . H13A H 1.5530 0.3834 0.9957 0.073 Uiso 1 1 calc R . . C14 C 1.4776(14) 0.3806(6) 0.9042(6) 0.073(5) Uani 1 1 d . . . C15 C 1.3688(11) 0.3850(6) 0.8976(6) 0.051(4) Uani 1 1 d . . . C16 C 1.2962(13) 0.3853(5) 0.8438(6) 0.057(4) Uani 1 1 d . . . C17 C 1.1863(10) 0.4003(8) 0.8376(6) 0.062(4) Uani 1 1 d . . . H17A H 1.1531 0.4071 0.8672 0.074 Uiso 1 1 calc R . . C18 C 1.1452(12) 0.4020(7) 0.7809(7) 0.062(4) Uani 1 1 d . . . H18A H 1.0767 0.4130 0.7634 0.075 Uiso 1 1 calc R . . C19 C 1.2165(13) 0.3854(7) 0.7513(6) 0.055(4) Uani 1 1 d . . . C20 C 1.1982(11) 0.3892(7) 0.6906(7) 0.067(5) Uani 1 1 d . . . C21 C 1.0884(6) 0.4000(6) 0.6546(4) 0.063(4) Uani 1 1 d G . . C22 C 1.0136(8) 0.3546(5) 0.6539(5) 0.091(6) Uani 1 1 d G . . H22A H 1.0321 0.3176 0.6741 0.109 Uiso 1 1 calc R . . C23 C 0.9110(7) 0.3646(7) 0.6229(6) 0.156(11) Uani 1 1 d G . . H23A H 0.8609 0.3343 0.6224 0.188 Uiso 1 1 calc R . . C24 C 0.8832(7) 0.4200(8) 0.5926(5) 0.151(13) Uani 1 1 d G . . H24A H 0.8146 0.4267 0.5718 0.181 Uiso 1 1 calc R . . C25 C 0.9581(11) 0.4654(6) 0.5933(5) 0.115(8) Uani 1 1 d G . . H25A H 0.9395 0.5024 0.5730 0.138 Uiso 1 1 calc R . . C26 C 1.0607(9) 0.4554(5) 0.6243(5) 0.116(9) Uani 1 1 d G . . H26A H 1.1108 0.4857 0.6248 0.140 Uiso 1 1 calc R . . C27 C 1.3374(8) 0.3891(4) 0.9519(4) 0.051(3) Uani 1 1 d G . . C28 C 1.3140(11) 0.3354(4) 0.9787(5) 0.088(5) Uani 1 1 d G . . H28A H 1.3171 0.2968 0.9614 0.106 Uiso 1 1 calc R . . C29 C 1.2861(12) 0.3393(6) 1.0313(5) 0.116(7) Uani 1 1 d G . . H29A H 1.2705 0.3034 1.0492 0.139 Uiso 1 1 calc R . . C30 C 1.2816(10) 0.3970(7) 1.0571(4) 0.121(8) Uani 1 1 d G . . H30A H 1.2629 0.3996 1.0923 0.145 Uiso 1 1 calc R . . C31 C 1.3050(10) 0.4507(5) 1.0304(5) 0.143(9) Uani 1 1 d G . . H31A H 1.3019 0.4892 1.0476 0.172 Uiso 1 1 calc R . . C32 C 1.3329(9) 0.4467(4) 0.9778(5) 0.103(6) Uani 1 1 d G . . H32A H 1.3486 0.4827 0.9599 0.124 Uiso 1 1 calc R . . C33 C 1.8157(6) 0.3987(6) 0.8871(4) 0.084(5) Uani 1 1 d G . . C34 C 1.8414(9) 0.4546(5) 0.9167(5) 0.088(6) Uani 1 1 d G . . H34A H 1.7907 0.4849 0.9148 0.106 Uiso 1 1 calc R . . C35 C 1.9428(10) 0.4651(6) 0.9494(5) 0.162(13) Uani 1 1 d G . . H35A H 1.9599 0.5025 0.9692 0.195 Uiso 1 1 calc R . . C36 C 2.0186(7) 0.4198(8) 0.9523(5) 0.124(10) Uani 1 1 d G . . H36A H 2.0864 0.4269 0.9741 0.149 Uiso 1 1 calc R . . C37 C 1.9929(8) 0.3639(7) 0.9226(6) 0.111(7) Uani 1 1 d G . . H37A H 2.0436 0.3336 0.9246 0.133 Uiso 1 1 calc R . . C38 C 1.8915(9) 0.3533(5) 0.8900(5) 0.108(7) Uani 1 1 d G . . H38A H 1.8743 0.3159 0.8702 0.130 Uiso 1 1 calc R . . C39 C 1.5730(8) 0.3894(4) 0.5878(3) 0.067(5) Uani 1 1 d G . . C40 C 1.5575(8) 0.4434(3) 0.5544(4) 0.078(4) Uani 1 1 d G . . H40A H 1.5289 0.4784 0.5674 0.093 Uiso 1 1 calc R . . C41 C 1.5846(8) 0.4452(4) 0.5015(4) 0.081(4) Uani 1 1 d G . . H41A H 1.5743 0.4813 0.4791 0.097 Uiso 1 1 calc R . . C42 C 1.6273(8) 0.3929(5) 0.4820(3) 0.086(5) Uani 1 1 d G . . H42A H 1.6455 0.3941 0.4466 0.103 Uiso 1 1 calc R . . C43 C 1.6428(8) 0.3389(4) 0.5153(5) 0.079(4) Uani 1 1 d G . . H43A H 1.6714 0.3039 0.5023 0.095 Uiso 1 1 calc R . . C44 C 1.6157(8) 0.3372(4) 0.5682(4) 0.061(3) Uani 1 1 d G . . H44A H 1.6260 0.3010 0.5906 0.073 Uiso 1 1 calc R . . C45 C 1.434(4) 0.1976(14) 0.5946(10) 0.29(3) Uani 1 1 d . . . H45A H 1.3833 0.2300 0.5955 0.346 Uiso 1 1 calc R . . H45B H 1.5005 0.2188 0.6043 0.346 Uiso 1 1 calc R . . C46 C 1.421(4) 0.1894(18) 0.5455(17) 0.26(2) Uani 1 1 d . . . H46A H 1.4079 0.2285 0.5253 0.389 Uiso 1 1 calc R . . H46B H 1.3615 0.1626 0.5320 0.389 Uiso 1 1 calc R . . H46C H 1.4813 0.1703 0.5381 0.389 Uiso 1 1 calc R . . C47 C 1.1565(18) 0.1974(16) 0.6596(15) 0.197(16) Uani 1 1 d . . . H47A H 1.1401 0.2173 0.6929 0.236 Uiso 1 1 calc R . . H47B H 1.1804 0.2305 0.6383 0.236 Uiso 1 1 calc R . . C48 C 1.068(3) 0.1808(10) 0.6265(13) 0.172(13) Uani 1 1 d . . . H48A H 1.0251 0.2170 0.6148 0.257 Uiso 1 1 calc R . . H48B H 1.0340 0.1530 0.6475 0.257 Uiso 1 1 calc R . . H48C H 1.0783 0.1602 0.5925 0.257 Uiso 1 1 calc R . . C49 C 1.187(7) 0.204(3) 0.8475(16) 0.40(6) Uani 1 1 d . . . H49A H 1.1598 0.1754 0.8719 0.477 Uiso 1 1 calc R . . H49B H 1.2287 0.2358 0.8714 0.477 Uiso 1 1 calc R . . C50 C 1.124(4) 0.2235(17) 0.811(2) 0.26(3) Uani 1 1 d . . . H50A H 1.0771 0.2473 0.8275 0.395 Uiso 1 1 calc R . . H50B H 1.0873 0.1903 0.7880 0.395 Uiso 1 1 calc R . . H50C H 1.1550 0.2500 0.7877 0.395 Uiso 1 1 calc R . . C51 C 1.484(3) 0.1935(18) 0.9273(18) 0.27(3) Uani 1 1 d . . . H51A H 1.4530 0.2342 0.9174 0.325 Uiso 1 1 calc R . . H51B H 1.5549 0.1956 0.9233 0.325 Uiso 1 1 calc R . . C52 C 1.488(4) 0.1809(18) 0.9881(13) 0.24(2) Uani 1 1 d . . . H52A H 1.5131 0.2171 1.0112 0.360 Uiso 1 1 calc R . . H52B H 1.5343 0.1466 1.0017 0.360 Uiso 1 1 calc R . . H52C H 1.4196 0.1707 0.9917 0.360 Uiso 1 1 calc R . . C53 C 1.727(3) 0.1936(18) 0.897(2) 0.23(2) Uani 1 1 d . . . H53A H 1.6961 0.2078 0.9277 0.282 Uiso 1 1 calc R . . H53B H 1.7532 0.2294 0.8804 0.282 Uiso 1 1 calc R . . C54 C 1.812(3) 0.1501(17) 0.9210(13) 0.25(2) Uani 1 1 d . . . H54A H 1.8652 0.1709 0.9498 0.369 Uiso 1 1 calc R . . H54B H 1.8403 0.1352 0.8901 0.369 Uiso 1 1 calc R . . H54C H 1.7856 0.1156 0.9387 0.369 Uiso 1 1 calc R . . C55 C 1.707(3) 0.2127(19) 0.7152(17) 0.214(18) Uani 1 1 d . . . H55A H 1.7172 0.2420 0.7473 0.257 Uiso 1 1 calc R . . H55B H 1.6636 0.2338 0.6816 0.257 Uiso 1 1 calc R . . C56 C 1.8077(6) 0.2078(2) 0.7029(4) 0.216(15) Uani 1 1 d . . . H56A H 1.8340 0.2487 0.6989 0.323 Uiso 1 1 calc R . . H56B H 1.8010 0.1851 0.6672 0.323 Uiso 1 1 calc R . . H56C H 1.8549 0.1863 0.7343 0.323 Uiso 1 1 calc R . . C57 C 1.5195(6) 0.0499(2) 0.7420(4) 0.115(5) Uiso 1 1 d R . . H57A H 1.5726 0.0500 0.7198 0.138 Uiso 1 1 calc R . . C58 C 1.5385(6) 0.0500(2) 0.8030(4) 0.139(6) Uiso 1 1 d R . . H58A H 1.6071 0.0489 0.8309 0.167 Uiso 1 1 calc R . . C59 C 1.4422(6) 0.0470(2) 0.8170(4) 0.097(4) Uiso 1 1 d R . . H59A H 1.4317 0.0446 0.8564 0.117 Uiso 1 1 calc R . . C60 C 1.3639(6) 0.0449(2) 0.7646(4) 0.180(9) Uiso 1 1 d R . . H60A H 1.2888 0.0430 0.7610 0.216 Uiso 1 1 calc R . . C61 C 1.4116(6) 0.0467(2) 0.7183(4) 0.085(3) Uiso 1 1 d R . . H61A H 1.3758 0.0463 0.6766 0.102 Uiso 1 1 calc R . . C62 C 1.450(2) 0.5170(5) 0.7782(8) 0.084(4) Uani 1 1 d . . . H62A H 1.4531 0.4715 0.7817 0.101 Uiso 1 1 calc R . . O1 O 1.3682(9) 0.2546(4) 0.7016(4) 0.114(4) Uani 1 1 d . . . O2 O 1.3919(7) 0.2544(3) 0.8246(4) 0.083(2) Uani 1 1 d . . . O3 O 1.5737(6) 0.2506(4) 0.7822(5) 0.103(3) Uani 1 1 d . . . O4 O 1.437(2) 0.1640(7) 0.6476(7) 0.235(15) Uani 1 1 d . . . O5 O 1.240(2) 0.1638(7) 0.6820(11) 0.184(12) Uani 1 1 d . . . O6 O 1.248(2) 0.1683(9) 0.8060(10) 0.200(13) Uani 1 1 d . . . O7 O 1.445(3) 0.1632(8) 0.8985(9) 0.26(2) Uani 1 1 d . . . O8 O 1.6525(16) 0.1614(8) 0.8536(11) 0.144(8) Uani 1 1 d . . . O9 O 1.6459(11) 0.1680(7) 0.7283(10) 0.132(7) Uani 1 1 d . . . Cl1 Cl 1.3564(12) 0.5395(3) 0.7200(6) 0.435(13) Uani 1 1 d . . . Cl2 Cl 1.4400(12) 0.5443(3) 0.8291(4) 0.292(8) Uani 1 1 d . . . Cl3 Cl 1.5577(11) 0.5455(4) 0.7578(11) 0.460(15) 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 Er1 0.05244(18) 0.03872(16) 0.04629(17) 0.0010(3) 0.02054(12) 0.0006(3) Co1 0.2280(19) 0.0351(5) 0.0733(8) 0.0031(15) 0.0549(10) 0.001(2) P1 0.141(3) 0.0584(17) 0.0573(16) -0.0078(12) 0.0250(18) -0.0156(17) P2 0.122(3) 0.0569(16) 0.0660(17) 0.0069(12) 0.0387(17) -0.0141(15) P3 0.112(3) 0.0625(17) 0.092(2) 0.0135(15) 0.039(2) 0.0379(17) N1 0.021(4) 0.037(4) 0.042(5) 0.013(3) 0.001(4) 0.000(3) N2 0.027(5) 0.050(6) 0.055(7) 0.004(5) 0.002(4) -0.015(4) N3 0.077(8) 0.085(8) 0.051(6) 0.015(5) 0.048(6) -0.002(6) N4 0.075(8) 0.056(7) 0.029(5) -0.003(4) 0.030(5) -0.016(5) C1 0.085(11) 0.050(7) 0.050(8) -0.001(5) 0.045(8) -0.005(6) C2 0.035(8) 0.080(9) 0.061(9) 0.000(7) 0.000(7) 0.005(7) C3 0.073(11) 0.107(12) 0.048(9) 0.008(8) 0.043(8) 0.006(9) C4 0.022(5) 0.053(7) 0.044(6) -0.002(5) -0.019(4) -0.003(4) C5 0.067(10) 0.042(7) 0.053(8) 0.009(6) 0.041(7) -0.008(6) C6 0.029(6) 0.068(8) 0.044(7) 0.014(6) 0.020(5) 0.004(5) C7 0.081(11) 0.036(6) 0.063(10) -0.002(6) 0.034(8) -0.016(6) C8 0.045(7) 0.082(9) 0.058(8) 0.014(7) 0.025(6) -0.006(6) C9 0.040(7) 0.036(5) 0.059(8) -0.014(5) 0.003(6) -0.001(5) C10 0.050(8) 0.080(9) 0.029(6) 0.010(6) 0.024(6) 0.011(7) C11 0.025(6) 0.075(8) 0.043(7) 0.006(6) -0.012(5) 0.002(5) C12 0.072(12) 0.112(13) 0.039(8) 0.008(8) 0.026(8) 0.000(10) C13 0.046(8) 0.076(9) 0.047(8) 0.009(6) -0.010(6) 0.005(6) C14 0.131(14) 0.051(7) 0.070(9) -0.012(6) 0.087(9) -0.008(7) C15 0.037(7) 0.065(8) 0.049(8) 0.007(6) 0.005(6) -0.014(6) C16 0.093(11) 0.030(5) 0.051(9) 0.007(5) 0.024(8) 0.008(6) C17 0.032(7) 0.113(12) 0.048(9) -0.001(8) 0.023(6) -0.002(7) C18 0.042(7) 0.074(9) 0.069(9) 0.025(7) 0.011(6) -0.001(6) C19 0.070(10) 0.066(8) 0.044(8) 0.001(6) 0.040(7) 0.003(7) C20 0.037(8) 0.068(9) 0.087(12) 0.021(8) 0.001(7) 0.012(7) C21 0.033(7) 0.111(12) 0.039(7) -0.012(7) -0.004(5) 0.012(7) C22 0.039(9) 0.158(16) 0.079(12) -0.016(12) 0.023(9) 0.007(10) C23 0.061(13) 0.32(3) 0.110(17) -0.05(2) 0.060(13) -0.038(18) C24 0.087(16) 0.32(4) 0.049(11) 0.006(16) 0.025(11) 0.03(2) C25 0.097(14) 0.19(2) 0.070(11) 0.065(12) 0.051(11) 0.055(13) C26 0.109(17) 0.20(2) 0.045(10) 0.034(12) 0.031(11) 0.065(16) C27 0.043(8) 0.053(7) 0.052(8) 0.008(6) 0.003(6) -0.004(6) C28 0.104(12) 0.106(12) 0.059(9) -0.011(7) 0.028(8) -0.010(8) C29 0.118(15) 0.171(19) 0.067(10) 0.034(11) 0.037(10) -0.021(12) C30 0.124(19) 0.143(19) 0.083(14) -0.051(13) 0.003(12) 0.006(15) C31 0.141(16) 0.136(17) 0.154(18) -0.105(15) 0.039(14) -0.071(13) C32 0.102(11) 0.116(13) 0.117(13) -0.071(10) 0.072(10) -0.061(9) C33 0.092(13) 0.107(13) 0.071(11) -0.009(10) 0.057(10) -0.006(11) C34 0.070(12) 0.122(15) 0.079(13) -0.017(11) 0.032(10) -0.042(10) C35 0.109(17) 0.31(3) 0.053(10) 0.041(14) -0.014(10) -0.114(19) C36 0.059(12) 0.25(3) 0.053(10) 0.023(13) 0.005(9) -0.066(15) C37 0.056(11) 0.170(18) 0.091(12) 0.026(12) -0.010(9) 0.001(11) C38 0.091(16) 0.169(18) 0.055(11) 0.010(12) 0.001(10) 0.036(15) C39 0.053(9) 0.107(12) 0.049(9) 0.033(8) 0.027(7) 0.013(8) C40 0.126(12) 0.053(7) 0.064(8) 0.006(6) 0.042(8) -0.010(7) C41 0.102(10) 0.103(11) 0.049(6) 0.010(6) 0.041(7) -0.013(8) C42 0.067(10) 0.158(16) 0.044(8) 0.005(9) 0.036(8) 0.012(10) C43 0.085(10) 0.087(10) 0.078(10) -0.001(7) 0.043(8) 0.003(6) C44 0.071(7) 0.055(7) 0.063(8) -0.007(5) 0.029(6) 0.000(5) C45 0.61(8) 0.21(3) 0.055(11) -0.017(14) 0.11(2) -0.20(4) C46 0.31(5) 0.30(4) 0.13(3) -0.06(3) -0.02(3) -0.11(4) C47 0.073(12) 0.26(3) 0.23(3) -0.14(3) -0.012(16) -0.014(16) C48 0.23(3) 0.135(19) 0.17(2) -0.033(15) 0.08(2) -0.083(19) C49 0.66(13) 0.41(7) 0.11(2) 0.05(3) 0.06(5) -0.32(8) C50 0.43(8) 0.16(3) 0.26(5) -0.01(3) 0.20(6) 0.04(4) C51 0.28(4) 0.24(4) 0.23(5) 0.15(3) -0.05(3) -0.15(4) C52 0.35(6) 0.30(5) 0.062(15) -0.05(2) 0.05(2) -0.03(3) C53 0.25(5) 0.18(3) 0.34(6) -0.01(3) 0.21(4) 0.05(3) C54 0.25(4) 0.25(4) 0.17(3) 0.08(3) -0.08(3) -0.01(3) C55 0.25(4) 0.22(4) 0.18(3) 0.03(3) 0.07(3) 0.11(4) C56 0.25(4) 0.18(3) 0.24(4) 0.03(3) 0.09(3) 0.01(3) C62 0.125(9) 0.072(6) 0.065(11) 0.006(7) 0.040(9) 0.021(9) O1 0.191(11) 0.052(4) 0.069(5) 0.007(4) -0.023(6) -0.026(5) O2 0.129(7) 0.055(4) 0.081(5) 0.001(4) 0.057(5) -0.007(4) O3 0.073(5) 0.063(4) 0.183(11) 0.023(6) 0.051(6) 0.019(4) O4 0.56(4) 0.100(10) 0.064(9) -0.017(6) 0.122(16) -0.111(16) O5 0.21(2) 0.090(11) 0.21(2) -0.040(11) -0.020(17) -0.076(13) O6 0.32(3) 0.176(19) 0.152(16) -0.035(11) 0.145(18) -0.138(18) O7 0.63(6) 0.085(10) 0.089(13) -0.008(8) 0.11(2) -0.116(19) O8 0.129(13) 0.098(10) 0.22(2) 0.048(11) 0.074(13) -0.002(9) O9 0.073(7) 0.110(12) 0.21(2) -0.020(10) 0.036(9) 0.019(6) Cl1 0.488(19) 0.121(5) 0.453(17) 0.090(8) -0.322(17) -0.065(8) Cl2 0.64(2) 0.110(4) 0.183(7) -0.001(4) 0.201(11) 0.050(8) Cl3 0.328(14) 0.142(6) 1.07(4) -0.128(14) 0.48(2) -0.060(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Er1 O3 2.220(7) . ? Er1 O2 2.276(7) . ? Er1 O1 2.288(8) . ? Er1 N1 2.348(8) . ? Er1 N2 2.363(9) . ? Er1 N4 2.379(12) . ? Er1 N3 2.388(13) . ? Co1 P3 1.946(7) . ? Co1 C58 2.040(7) . ? Co1 C59 2.081(7) . ? Co1 C57 2.083(7) . ? Co1 C60 2.148(7) . ? Co1 C61 2.150(7) . ? Co1 P2 2.240(6) . ? Co1 P1 2.289(6) . ? P1 O1 1.520(8) . ? P1 O5 1.63(3) . ? P1 O4 1.71(2) . ? P2 O2 1.491(8) . ? P2 O6 1.68(3) . ? P2 O7 1.80(3) . ? P3 O3 1.498(9) . ? P3 O8 1.76(2) . ? P3 O9 1.78(2) . ? N1 C1 1.282(18) . ? N1 C4 1.402(15) . ? N2 C9 1.374(15) . ? N2 C6 1.417(16) . ? N3 C14 1.343(15) . ? N3 C11 1.449(18) . ? N4 C16 1.337(17) . ? N4 C19 1.383(19) . ? C1 C20 1.48(2) . ? C1 C2 1.510(19) . ? C2 C3 1.409(19) . ? C3 C4 1.400(18) . ? C4 C5 1.411(17) . ? C5 C6 1.413(19) . ? C5 C39 1.535(14) . ? C6 C7 1.407(18) . ? C7 C8 1.40(2) . ? C8 C9 1.529(19) . ? C9 C10 1.378(17) . ? C10 C11 1.376(18) . ? C10 C33 1.485(16) . ? C11 C12 1.392(18) . ? C12 C13 1.29(2) . ? C13 C14 1.46(2) . ? C14 C15 1.42(2) . ? C15 C16 1.388(19) . ? C15 C27 1.453(17) . ? C16 C17 1.47(2) . ? C17 C18 1.31(2) . ? C18 C19 1.36(2) . ? C19 C20 1.40(2) . ? C20 C21 1.507(15) . ? C21 C22 1.3900 . ? C21 C26 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C27 C28 1.3900 . ? C27 C32 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C33 C34 1.3900 . ? C33 C38 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? C37 C38 1.3900 . ? C39 C40 1.3900 . ? C39 C44 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C45 C46 1.14(4) . ? C45 O4 1.44(2) . ? C47 C48 1.29(3) . ? C47 O5 1.32(3) . ? C49 C50 1.11(8) . ? C49 O6 1.62(9) . ? C51 O7 0.99(4) . ? C51 C52 1.45(4) . ? C53 O8 1.41(5) . ? C53 C54 1.46(4) . ? C55 O9 1.34(5) . ? C55 C56 1.44(4) . ? C57 C61 1.4012 . ? C57 C58 1.4014 . ? C58 C59 1.4015 . ? C59 C60 1.4011 . ? C60 C61 1.4012 . ? C62 Cl2 1.379(17) . ? C62 Cl1 1.68(2) . ? C62 Cl3 1.73(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 O3 Er1 O2 78.4(3) . . ? O3 Er1 O1 80.2(4) . . ? O2 Er1 O1 77.2(3) . . ? O3 Er1 N1 129.0(4) . . ? O2 Er1 N1 135.0(3) . . ? O1 Er1 N1 74.5(3) . . ? O3 Er1 N2 78.3(3) . . ? O2 Er1 N2 148.7(4) . . ? O1 Er1 N2 118.7(4) . . ? N1 Er1 N2 76.2(3) . . ? O3 Er1 N4 155.8(3) . . ? O2 Er1 N4 78.7(3) . . ? O1 Er1 N4 102.0(5) . . ? N1 Er1 N4 73.8(3) . . ? N2 Er1 N4 119.52(19) . . ? O3 Er1 N3 97.3(5) . . ? O2 Er1 N3 85.7(3) . . ? O1 Er1 N3 162.9(4) . . ? N1 Er1 N3 118.5(3) . . ? N2 Er1 N3 76.9(4) . . ? N4 Er1 N3 73.5(4) . . ? P3 Co1 C58 94.4(3) . . ? P3 Co1 C59 126.7(4) . . ? C58 Co1 C59 39.75(12) . . ? P3 Co1 C57 97.0(3) . . ? C58 Co1 C57 39.72(13) . . ? C59 Co1 C57 65.98(16) . . ? P3 Co1 C60 159.4(3) . . ? C58 Co1 C60 65.50(15) . . ? C59 Co1 C60 38.66(11) . . ? C57 Co1 C60 64.77(16) . . ? P3 Co1 C61 130.6(4) . . ? C58 Co1 C61 65.47(16) . . ? C59 Co1 C61 64.79(15) . . ? C57 Co1 C61 38.62(12) . . ? C60 Co1 C61 38.06(11) . . ? P3 Co1 P2 95.73(17) . . ? C58 Co1 P2 122.6(3) . . ? C59 Co1 P2 93.0(3) . . ? C57 Co1 P2 159.0(3) . . ? C60 Co1 P2 99.3(3) . . ? C61 Co1 P2 133.5(4) . . ? P3 Co1 P1 93.74(18) . . ? C58 Co1 P1 149.3(3) . . ? C59 Co1 P1 139.3(4) . . ? C57 Co1 P1 109.8(3) . . ? C60 Co1 P1 101.4(3) . . ? C61 Co1 P1 86.9(3) . . ? P2 Co1 P1 85.9(2) . . ? O1 P1 O5 107.9(9) . . ? O1 P1 O4 108.2(7) . . ? O5 P1 O4 122.4(11) . . ? O1 P1 Co1 115.1(4) . . ? O5 P1 Co1 107.7(9) . . ? O4 P1 Co1 95.4(8) . . ? O2 P2 O6 111.0(9) . . ? O2 P2 O7 104.0(6) . . ? O6 P2 O7 116.1(13) . . ? O2 P2 Co1 116.4(4) . . ? O6 P2 Co1 108.1(7) . . ? O7 P2 Co1 101.1(11) . . ? O3 P3 O8 105.1(8) . . ? O3 P3 O9 100.1(7) . . ? O8 P3 O9 112.9(9) . . ? O3 P3 Co1 123.5(4) . . ? O8 P3 Co1 103.8(6) . . ? O9 P3 Co1 111.6(5) . . ? C1 N1 C4 102.9(9) . . ? C1 N1 Er1 126.2(8) . . ? C4 N1 Er1 119.0(6) . . ? C9 N2 C6 105.9(10) . . ? C9 N2 Er1 126.8(9) . . ? C6 N2 Er1 125.0(8) . . ? C14 N3 C11 108.2(13) . . ? C14 N3 Er1 124.7(11) . . ? C11 N3 Er1 120.2(9) . . ? C16 N4 C19 106.3(13) . . ? C16 N4 Er1 124.0(10) . . ? C19 N4 Er1 122.5(8) . . ? N1 C1 C20 124.4(13) . . ? N1 C1 C2 116.2(12) . . ? C20 C1 C2 119.2(14) . . ? C3 C2 C1 100.0(12) . . ? C4 C3 C2 107.4(12) . . ? N1 C4 C3 113.0(10) . . ? N1 C4 C5 126.2(9) . . ? C3 C4 C5 120.3(13) . . ? C6 C5 C4 125.5(11) . . ? C6 C5 C39 115.0(12) . . ? C4 C5 C39 119.4(12) . . ? C7 C6 C5 125.7(12) . . ? C7 C6 N2 110.6(11) . . ? C5 C6 N2 123.5(11) . . ? C8 C7 C6 109.5(13) . . ? C7 C8 C9 103.3(13) . . ? N2 C9 C10 125.4(13) . . ? N2 C9 C8 109.6(12) . . ? C10 C9 C8 124.4(12) . . ? C11 C10 C9 127.7(13) . . ? C11 C10 C33 114.7(10) . . ? C9 C10 C33 117.4(11) . . ? C10 C11 C12 128.6(13) . . ? C10 C11 N3 125.8(12) . . ? C12 C11 N3 104.9(13) . . ? C13 C12 C11 111.7(16) . . ? C12 C13 C14 108.0(14) . . ? N3 C14 C15 124.4(15) . . ? N3 C14 C13 106.9(15) . . ? C15 C14 C13 128.4(12) . . ? C16 C15 C14 123.5(14) . . ? C16 C15 C27 121.6(13) . . ? C14 C15 C27 114.9(11) . . ? N4 C16 C15 128.3(16) . . ? N4 C16 C17 108.8(13) . . ? C15 C16 C17 122.2(14) . . ? C18 C17 C16 104.5(13) . . ? C17 C18 C19 110.9(14) . . ? C18 C19 N4 108.6(12) . . ? C18 C19 C20 123.6(15) . . ? N4 C19 C20 125.8(13) . . ? C19 C20 C1 123.1(14) . . ? C19 C20 C21 118.7(14) . . ? C1 C20 C21 118.1(14) . . ? C22 C21 C26 120.0 . . ? C22 C21 C20 119.0(10) . . ? C26 C21 C20 121.0(10) . . ? C21 C22 C23 120.0 . . ? C22 C23 C24 120.0 . . ? C25 C24 C23 120.0 . . ? C24 C25 C26 120.0 . . ? C25 C26 C21 120.0 . . ? C28 C27 C32 120.0 . . ? C28 C27 C15 120.1(8) . . ? C32 C27 C15 119.9(8) . . ? C27 C28 C29 120.0 . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C30 C31 C32 120.0 . . ? C31 C32 C27 120.0 . . ? C34 C33 C38 120.0 . . ? C34 C33 C10 119.2(10) . . ? C38 C33 C10 120.8(10) . . ? C35 C34 C33 120.0 . . ? C36 C35 C34 120.0 . . ? C37 C36 C35 120.0 . . ? C36 C37 C38 120.0 . . ? C37 C38 C33 120.0 . . ? C40 C39 C44 120.0 . . ? C40 C39 C5 119.7(7) . . ? C44 C39 C5 120.2(7) . . ? C41 C40 C39 120.0 . . ? C42 C41 C40 120.0 . . ? C43 C42 C41 120.0 . . ? C44 C43 C42 120.0 . . ? C43 C44 C39 120.0 . . ? C46 C45 O4 140(3) . . ? C48 C47 O5 130(3) . . ? C50 C49 O6 96(4) . . ? O7 C51 C52 116(3) . . ? O8 C53 C54 107(3) . . ? O9 C55 C56 130(3) . . ? C61 C57 C58 108.0 . . ? C61 C57 Co1 73.2(3) . . ? C58 C57 Co1 68.5(3) . . ? C57 C58 C59 108.0 . . ? C57 C58 Co1 71.8(3) . . ? C59 C58 Co1 71.7(3) . . ? C60 C59 C58 108.0 . . ? C60 C59 Co1 73.3(3) . . ? C58 C59 Co1 68.5(3) . . ? C59 C60 C61 108.0 . . ? C59 C60 Co1 68.1(3) . . ? C61 C60 Co1 71.0(3) . . ? C57 C61 C60 108.0 . . ? C57 C61 Co1 68.1(3) . . ? C60 C61 Co1 70.9(3) . . ? Cl2 C62 Cl1 112.2(15) . . ? Cl2 C62 Cl3 111.5(16) . . ? Cl1 C62 Cl3 99.3(12) . . ? P1 O1 Er1 137.9(5) . . ? P2 O2 Er1 137.8(5) . . ? P3 O3 Er1 138.1(5) . . ? C45 O4 P1 122(3) . . ? C47 O5 P1 128(2) . . ? C49 O6 P2 111(3) . . ? C51 O7 P2 122(3) . . ? C53 O8 P3 134(2) . . ? C55 O9 P3 120(2) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.120 _refine_diff_density_min -0.667 _refine_diff_density_rms 0.110 #=======================End of compound 3======================== #=======================Data of compound 5======================= data_XF153 _database_code_CSD 155057 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C67.25 H75.50 Co N4 O13.75 P3 Yb' _chemical_formula_weight 1484.70 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Yb' 'Yb' -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.827(3) _cell_length_b 14.337(3) _cell_length_c 22.294(5) _cell_angle_alpha 79.35(3) _cell_angle_beta 86.77(3) _cell_angle_gamma 74.81(3) _cell_volume 3888.4(14) _cell_formula_units_Z 2 _cell_measurement_temperature 294(2) _cell_measurement_reflns_used 151 _cell_measurement_theta_min 2 _cell_measurement_theta_max 26 _exptl_crystal_description plate _exptl_crystal_colour 'Dark red' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.268 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1518 _exptl_absorpt_coefficient_mu 1.527 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.852 _exptl_absorpt_correction_T_max 1.106 _exptl_absorpt_process_details 'ABSCOR (Higashi, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 294(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source ; Rigaku RU-200 rotating-anode generator powered at 50kV / 90mA ; _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku RAXIS IIc' _diffrn_measurement_method ; Data was collected to 0.82\%A and 85% completeness by taking 47 oscillation frames in the range of 0 - 180\%, \D\f = 5\% or 2.5\%, 8 min. per frame. Crystal to detector distance is 78.069 mm, background level -100. ; _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12368 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0686 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.92 _diffrn_reflns_theta_max 25.53 _reflns_number_total 12368 _reflns_number_gt 11575 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'BioteX 1.0 (MSC, 1995)' _computing_cell_refinement 'BioteX 1.0 (MSC, 1995)' _computing_data_reduction 'BioteX 1.0 (MSC, 1995)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL-PC (Bruker, 1998)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1112P)^2^+0.4915P] 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 SHELXL _refine_ls_extinction_coef 0.0110(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 12368 _refine_ls_number_parameters 911 _refine_ls_number_restraints 676 _refine_ls_R_factor_all 0.0608 _refine_ls_R_factor_gt 0.0567 _refine_ls_wR_factor_ref 0.1690 _refine_ls_wR_factor_gt 0.1639 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.040 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Yb1 Yb 0.618850(13) 0.222442(12) 0.295409(7) 0.06641(6) Uani 1 1 d . . . N1 N 0.5119(3) 0.2085(3) 0.38474(16) 0.0719(9) Uani 1 1 d DU A . N2 N 0.4418(3) 0.2571(3) 0.25925(16) 0.0734(9) Uani 1 1 d DU A . N3 N 0.6341(3) 0.1128(3) 0.22747(17) 0.0764(10) Uani 1 1 d DU A . N4 N 0.7057(3) 0.0683(3) 0.35183(16) 0.0763(9) Uani 1 1 d DU A . C1 C 0.5581(4) 0.1710(3) 0.44248(19) 0.0740(11) Uani 1 1 d DU . . C2 C 0.4873(4) 0.2209(4) 0.4864(2) 0.0872(14) Uani 1 1 d DU . . H2 H 0.4984 0.2103 0.5283 0.105 Uiso 1 1 calc R . . C3 C 0.4036(4) 0.2847(4) 0.4562(2) 0.0891(14) Uani 1 1 d DU . . H3 H 0.3470 0.3274 0.4730 0.107 Uiso 1 1 calc R A . C4 C 0.4169(4) 0.2755(3) 0.3928(2) 0.0765(11) Uani 1 1 d DU A . C5 C 0.3419(4) 0.3255(3) 0.3467(2) 0.0775(11) Uani 1 1 d DU . . C6 C 0.3525(3) 0.3127(3) 0.2851(2) 0.0758(11) Uani 1 1 d DU A . C7 C 0.2688(4) 0.3513(4) 0.2400(2) 0.0830(13) Uani 1 1 d DU . . H7 H 0.2008 0.3921 0.2457 0.100 Uiso 1 1 calc R A . C8 C 0.3054(4) 0.3186(4) 0.1888(2) 0.0848(13) Uani 1 1 d DU . . H8 H 0.2681 0.3321 0.1523 0.102 Uiso 1 1 calc R . . C9 C 0.4143(4) 0.2581(3) 0.2005(2) 0.0765(11) Uani 1 1 d DU . . C10 C 0.4825(4) 0.2069(3) 0.1582(2) 0.0782(11) Uani 1 1 d DU . . C11 C 0.5833(4) 0.1409(3) 0.1710(2) 0.0800(12) Uani 1 1 d DU . . C12 C 0.6512(5) 0.0901(4) 0.1268(2) 0.0905(14) Uani 1 1 d DU . . H12 H 0.6364 0.0969 0.0856 0.109 Uiso 1 1 calc R . . C13 C 0.7402(5) 0.0308(4) 0.1566(2) 0.0904(14) Uani 1 1 d DU . . H13 H 0.7980 -0.0105 0.1396 0.109 Uiso 1 1 calc R A . C14 C 0.7289(4) 0.0434(3) 0.2192(2) 0.0805(12) Uani 1 1 d DU A . C15 C 0.8018(4) -0.0084(3) 0.2663(2) 0.0806(12) Uani 1 1 d DU . . C16 C 0.7880(4) 0.0010(3) 0.3282(2) 0.0800(12) Uani 1 1 d DU A . C17 C 0.8545(4) -0.0641(4) 0.3772(2) 0.0928(15) Uani 1 1 d DU . . H17 H 0.9152 -0.1150 0.3733 0.111 Uiso 1 1 calc R A . C18 C 0.8104(5) -0.0358(4) 0.4302(2) 0.0939(15) Uani 1 1 d DU . . H18 H 0.8355 -0.0646 0.4693 0.113 Uiso 1 1 calc R . . C19 C 0.7179(4) 0.0466(3) 0.4149(2) 0.0784(12) Uani 1 1 d DU . . C20 C 0.6492(4) 0.0974(3) 0.4567(2) 0.0749(11) Uani 1 1 d DU . . C21 C 0.2418(3) 0.3931(3) 0.36447(18) 0.0788(12) Uani 1 1 d DU . . C22 C 0.2167(4) 0.4936(4) 0.3426(2) 0.0922(15) Uani 1 1 d DU . . H22 H 0.2637 0.5192 0.3151 0.111 Uiso 1 1 calc R A . C23 C 0.1235(4) 0.5567(4) 0.3605(2) 0.0950(15) Uani 1 1 d DU . . H23 H 0.1088 0.6238 0.3455 0.114 Uiso 1 1 calc R . . C24 C 0.0530(4) 0.5198(4) 0.4005(2) 0.0922(14) Uani 1 1 d DU . . C25 C 0.0745(4) 0.4212(4) 0.4222(3) 0.1034(17) Uani 1 1 d DU . . H25 H 0.0265 0.3964 0.4493 0.124 Uiso 1 1 calc R . . C26 C 0.1654(4) 0.3591(4) 0.4045(2) 0.0916(15) Uani 1 1 d DU . . H26 H 0.1777 0.2921 0.4192 0.110 Uiso 1 1 calc R A . O1 O -0.0413(4) 0.5758(3) 0.4213(2) 0.1238(16) Uani 1 1 d DU . . C27 C -0.0665(7) 0.6780(5) 0.4031(4) 0.143(3) Uani 1 1 d DU . . H27A H -0.1336 0.7070 0.4218 0.215 Uiso 1 1 calc R A . H27B H -0.0732 0.6942 0.3595 0.215 Uiso 1 1 calc R . . H27C H -0.0101 0.7028 0.4157 0.215 Uiso 1 1 calc R . . C28 C 0.4354(3) 0.2196(3) 0.09596(19) 0.0841(13) Uani 1 1 d DU . . C29 C 0.4211(5) 0.3068(4) 0.0547(2) 0.0991(15) Uani 1 1 d DU . . H29 H 0.4406 0.3592 0.0659 0.119 Uiso 1 1 calc R . . C30 C 0.3791(5) 0.3179(4) -0.0021(2) 0.1139(18) Uani 1 1 d DU . . H30 H 0.3737 0.3761 -0.0296 0.137 Uiso 1 1 calc R A . C31 C 0.3450(6) 0.2434(4) -0.0183(2) 0.124(2) Uani 1 1 d DU . . C32 C 0.3613(6) 0.1549(4) 0.0202(3) 0.138(2) Uani 1 1 d DU . . H32 H 0.3421 0.1027 0.0086 0.166 Uiso 1 1 calc R A . C33 C 0.4073(5) 0.1441(4) 0.0772(2) 0.1228(19) Uani 1 1 d DU . . H33 H 0.4190 0.0836 0.1032 0.147 Uiso 1 1 calc R . . O2 O 0.3022(5) 0.2610(4) -0.0756(2) 0.1646(18) Uani 1 1 d DU . . C34 C 0.2741(10) 0.1829(7) -0.0959(4) 0.259(4) Uani 1 1 d DU . . H34A H 0.2462 0.2047 -0.1366 0.388 Uiso 1 1 calc R . . H34B H 0.2200 0.1621 -0.0692 0.388 Uiso 1 1 calc R . . H34C H 0.3370 0.1289 -0.0957 0.388 Uiso 1 1 calc R . . C35 C 0.8970(4) -0.0869(3) 0.25112(19) 0.0812(12) Uani 1 1 d DU . . C36 C 0.8832(4) -0.1683(3) 0.2299(2) 0.0818(12) Uani 1 1 d DU . . H36 H 0.8136 -0.1736 0.2248 0.098 Uiso 1 1 calc R A . C37 C 0.9707(4) -0.2414(3) 0.2162(2) 0.0851(13) Uani 1 1 d DU . . H37 H 0.9594 -0.2959 0.2031 0.102 Uiso 1 1 calc R . . C38 C 1.0747(4) -0.2337(3) 0.2220(2) 0.0896(14) Uani 1 1 d DU . . C39 C 1.0913(4) -0.1563(4) 0.2444(3) 0.0991(16) Uani 1 1 d DU . . H39 H 1.1613 -0.1526 0.2502 0.119 Uiso 1 1 calc R . . C40 C 1.0033(4) -0.0829(4) 0.2585(3) 0.0956(15) Uani 1 1 d DU . . H40 H 1.0154 -0.0300 0.2731 0.115 Uiso 1 1 calc R A . O3 O 1.1661(3) -0.3017(3) 0.2083(2) 0.1149(14) Uani 1 1 d DU . . C41 C 1.1494(6) -0.3811(5) 0.1817(4) 0.137(3) Uani 1 1 d DU . . H41A H 1.2180 -0.4239 0.1739 0.205 Uiso 1 1 calc R A . H41B H 1.1110 -0.3548 0.1440 0.205 Uiso 1 1 calc R . . H41C H 1.1081 -0.4173 0.2094 0.205 Uiso 1 1 calc R . . C42 C 0.6812(3) 0.0649(3) 0.52262(18) 0.0764(11) Uani 1 1 d DU . . C43 C 0.6573(4) -0.0173(3) 0.5571(2) 0.0886(13) Uani 1 1 d DU . . H43 H 0.6210 -0.0529 0.5390 0.106 Uiso 1 1 calc R . . C44 C 0.6860(4) -0.0486(4) 0.6183(2) 0.0899(13) Uani 1 1 d DU . . H44 H 0.6696 -0.1046 0.6405 0.108 Uiso 1 1 calc R A . C45 C 0.7393(4) 0.0050(3) 0.64585(19) 0.0793(12) Uani 1 1 d DU . . C46 C 0.7637(4) 0.0863(4) 0.6117(2) 0.1002(15) Uani 1 1 d DU . . H46 H 0.7994 0.1225 0.6297 0.120 Uiso 1 1 calc R A . C47 C 0.7363(4) 0.1155(4) 0.5507(2) 0.0948(14) Uani 1 1 d DU . . H47 H 0.7552 0.1702 0.5283 0.114 Uiso 1 1 calc R . . O4 O 0.7718(3) -0.0184(3) 0.70541(15) 0.1084(12) Uani 1 1 d DU . . C48 C 0.7476(6) -0.1053(5) 0.7411(3) 0.143(3) Uani 1 1 d DU . . H48A H 0.7747 -0.1155 0.7817 0.214 Uiso 1 1 calc R . . H48B H 0.7811 -0.1612 0.7225 0.214 Uiso 1 1 calc R . . H48C H 0.6708 -0.0969 0.7428 0.214 Uiso 1 1 calc R . . Co1 Co 0.79561(5) 0.44020(5) 0.25108(3) 0.07484(16) Uani 1 1 d . . . C49 C 0.8482(5) 0.5466(5) 0.2829(3) 0.129(2) Uani 1 1 d D A . H49 H 0.8336 0.5622 0.3216 0.154 Uiso 1 1 calc R . . C50 C 0.9361(5) 0.4782(5) 0.2666(3) 0.116(2) Uani 1 1 d D A . H50 H 0.9909 0.4389 0.2926 0.139 Uiso 1 1 calc R . . C51 C 0.9301(5) 0.4772(5) 0.2067(3) 0.1110(19) Uani 1 1 d D A . H51 H 0.9804 0.4373 0.1845 0.133 Uiso 1 1 calc R . . C52 C 0.8361(6) 0.5459(5) 0.1832(3) 0.127(2) Uani 1 1 d D A . H52 H 0.8127 0.5603 0.1430 0.153 Uiso 1 1 calc R . . C53 C 0.7846(5) 0.5885(4) 0.2318(4) 0.130(3) Uani 1 1 d D A . H53 H 0.7195 0.6364 0.2303 0.156 Uiso 1 1 calc R . . P1 P 0.67875(13) 0.41896(12) 0.19128(7) 0.0819(4) Uani 0.80 1 d PU A 1 P2 P 0.68787(14) 0.42824(12) 0.32893(8) 0.0837(4) Uani 0.80 1 d PU A 1 P3 P 0.86814(13) 0.28306(12) 0.27015(8) 0.0826(4) Uani 0.80 1 d PU A 1 O5 O 0.6125(4) 0.3479(3) 0.2147(2) 0.0902(12) Uani 0.80 1 d PU A 1 O6 O 0.6387(4) 0.3413(3) 0.34368(19) 0.0903(12) Uani 0.80 1 d PU A 1 O7 O 0.7959(3) 0.2143(3) 0.2741(2) 0.0892(12) Uani 0.80 1 d PU A 1 P1' P 0.6185(5) 0.4704(4) 0.2601(4) 0.0857(18) Uani 0.20 1 d P A 2 P2' P 0.8036(6) 0.3277(5) 0.1995(4) 0.0890(18) Uani 0.20 1 d P A 2 P3' P 0.8089(6) 0.3358(5) 0.3371(3) 0.0881(17) Uani 0.20 1 d P A 2 O5' O 0.5725(15) 0.3836(12) 0.2651(14) 0.140(10) Uani 0.20 1 d P A 2 O6' O 0.7465(18) 0.2480(12) 0.2195(8) 0.101(6) Uani 0.20 1 d P A 2 O7' O 0.7328(14) 0.2666(11) 0.3502(8) 0.094(5) Uani 0.20 1 d P A 2 O8 O 0.7459(4) 0.3889(4) 0.13036(19) 0.1308(15) Uani 1 1 d DU A 1 C54 C 0.7027(8) 0.3500(8) 0.0881(3) 0.166(3) Uani 1 1 d DU A 1 H54A H 0.7288 0.2791 0.0977 0.200 Uiso 1 1 calc R A 1 H54B H 0.6249 0.3659 0.0940 0.200 Uiso 1 1 calc R A 1 C55 C 0.7222(12) 0.3775(11) 0.0297(4) 0.240(6) Uani 1 1 d DU A 1 H55A H 0.6857 0.3469 0.0057 0.359 Uiso 1 1 calc R A 1 H55B H 0.7986 0.3582 0.0220 0.359 Uiso 1 1 calc R A 1 H55C H 0.6966 0.4476 0.0189 0.359 Uiso 1 1 calc R A 1 O9 O 0.5978(4) 0.5215(4) 0.1663(3) 0.170(2) Uani 1 1 d DU A 1 C56 C 0.4878(7) 0.5496(7) 0.1718(5) 0.190(5) Uani 1 1 d DU A 1 H56A H 0.4594 0.4994 0.1599 0.228 Uiso 1 1 calc R A 1 H56B H 0.4705 0.5497 0.2147 0.228 Uiso 1 1 calc R A 1 C57 C 0.4349(11) 0.6352(11) 0.1410(8) 0.386(11) Uani 1 1 d DU A 1 H57A H 0.3597 0.6475 0.1520 0.580 Uiso 1 1 calc R A 1 H57B H 0.4429 0.6341 0.0980 0.580 Uiso 1 1 calc R A 1 H57C H 0.4636 0.6862 0.1505 0.580 Uiso 1 1 calc R A 1 O10 O 0.5918(4) 0.5291(3) 0.3191(3) 0.1370(17) Uani 1 1 d DU A 1 C58 C 0.4979(7) 0.5411(6) 0.3517(5) 0.166(4) Uani 1 1 d DU A 1 H58A H 0.4496 0.5123 0.3336 0.199 Uiso 1 1 calc R A 1 H58B H 0.5134 0.5047 0.3928 0.199 Uiso 1 1 calc R A 1 C59 C 0.4455(11) 0.6351(8) 0.3554(8) 0.298(8) Uani 1 1 d DU A 1 H59A H 0.3808 0.6361 0.3794 0.447 Uiso 1 1 calc R A 1 H59B H 0.4271 0.6717 0.3151 0.447 Uiso 1 1 calc R A 1 H59C H 0.4915 0.6643 0.3743 0.447 Uiso 1 1 calc R A 1 O11 O 0.7557(5) 0.4261(4) 0.3888(2) 0.1606(16) Uani 1 1 d DU A 1 C60 C 0.7478(9) 0.3771(7) 0.4459(3) 0.171(3) Uani 1 1 d DU A 1 H60A H 0.7998 0.3136 0.4494 0.205 Uiso 1 1 calc R A 1 H60B H 0.6766 0.3651 0.4505 0.205 Uiso 1 1 calc R A 1 C61 C 0.7629(10) 0.4181(10) 0.4937(4) 0.238(5) Uani 1 1 d DU A 1 H61A H 0.7530 0.3759 0.5311 0.357 Uiso 1 1 calc R A 1 H61B H 0.7116 0.4808 0.4918 0.357 Uiso 1 1 calc R A 1 H61C H 0.8348 0.4267 0.4919 0.357 Uiso 1 1 calc R A 1 O12 O 0.9589(4) 0.2532(4) 0.2202(3) 0.162(2) Uani 1 1 d DU A 1 C62 C 0.9688(7) 0.1853(7) 0.1827(4) 0.167(3) Uani 1 1 d DU A 1 H62A H 0.9953 0.1205 0.2069 0.201 Uiso 1 1 calc R A 1 H62B H 0.8973 0.1893 0.1686 0.201 Uiso 1 1 calc R A 1 C63 C 1.0347(10) 0.1936(14) 0.1328(5) 0.296(9) Uani 1 1 d DU A 1 H63A H 1.0322 0.1450 0.1088 0.444 Uiso 1 1 calc R A 1 H63B H 1.1074 0.1837 0.1458 0.444 Uiso 1 1 calc R A 1 H63C H 1.0107 0.2579 0.1086 0.444 Uiso 1 1 calc R A 1 O13 O 0.9351(4) 0.2603(3) 0.3334(2) 0.1301(16) Uani 1 1 d DU A 1 C64 C 0.9803(8) 0.1654(6) 0.3615(4) 0.163(4) Uani 1 1 d DU A 1 H64A H 0.9329 0.1255 0.3549 0.195 Uiso 1 1 calc R A 1 H64B H 1.0482 0.1417 0.3410 0.195 Uiso 1 1 calc R A 1 C65 C 0.9999(8) 0.1488(7) 0.4226(4) 0.162(3) Uani 1 1 d DU A 1 H65A H 1.0272 0.0796 0.4369 0.244 Uiso 1 1 calc R A 1 H65B H 0.9341 0.1727 0.4440 0.244 Uiso 1 1 calc R A 1 H65C H 1.0523 0.1824 0.4300 0.244 Uiso 1 1 calc R A 1 C66 C 0.5775(7) -0.1490(6) 0.2829(5) 0.125(4) Uani 0.50 1 d PDU . . O14 O 0.6400(8) -0.2152(6) 0.2692(5) 0.181(5) Uani 0.50 1 d PDU . . C67 C 0.5733(11) -0.1198(10) 0.3425(5) 0.151(6) Uani 0.50 1 d PDU . . H67A H 0.6284 -0.1656 0.3681 0.227 Uiso 0.50 1 calc PR . . H67B H 0.5038 -0.1192 0.3610 0.227 Uiso 0.50 1 calc PR . . H67C H 0.5849 -0.0553 0.3376 0.227 Uiso 0.50 1 calc PR . . C68 C 0.4955(12) -0.0828(13) 0.2406(8) 0.187(9) Uani 0.50 1 d PDU . . H68A H 0.5018 -0.1058 0.2024 0.280 Uiso 0.50 1 calc PR . . H68B H 0.5063 -0.0179 0.2339 0.280 Uiso 0.50 1 calc PR . . H68C H 0.4249 -0.0814 0.2578 0.280 Uiso 0.50 1 calc PR . . C69 C 0.1931(14) -0.0701(11) 0.0460(7) 0.125(8) Uani 0.25 1 d PDU . . O15 O 0.1938(19) -0.0060(13) 0.0066(7) 0.147(7) Uani 0.25 1 d PDU . . C70 C 0.273(2) -0.096(3) 0.0943(13) 0.213(19) Uani 0.25 1 d PDU . . H70A H 0.3206 -0.0532 0.0860 0.319 Uiso 0.25 1 calc PR . . H70B H 0.3141 -0.1627 0.0959 0.319 Uiso 0.25 1 calc PR . . H70C H 0.2370 -0.0887 0.1327 0.319 Uiso 0.25 1 calc PR . . C71 C 0.113(2) -0.127(2) 0.0521(14) 0.188(16) Uani 0.25 1 d PDU . . H71A H 0.0666 -0.1057 0.0173 0.282 Uiso 0.25 1 calc PR . . H71B H 0.0713 -0.1182 0.0886 0.282 Uiso 0.25 1 calc PR . . H71C H 0.1494 -0.1955 0.0543 0.282 Uiso 0.25 1 calc PR . . 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 Yb1 0.07902(11) 0.06281(10) 0.05864(10) -0.00871(8) -0.01399(8) -0.01895(8) N1 0.0818(19) 0.0726(19) 0.0629(18) -0.0060(15) -0.0175(14) -0.0233(15) N2 0.088(2) 0.0723(19) 0.0619(18) -0.0077(15) -0.0187(15) -0.0235(15) N3 0.090(2) 0.073(2) 0.0660(19) -0.0155(16) -0.0166(16) -0.0157(16) N4 0.102(2) 0.0660(19) 0.0583(17) -0.0081(15) -0.0236(16) -0.0141(16) C1 0.092(2) 0.070(2) 0.061(2) -0.0055(18) -0.0129(18) -0.0238(17) C2 0.101(3) 0.092(3) 0.062(2) -0.011(2) -0.011(2) -0.014(2) C3 0.090(3) 0.102(3) 0.072(3) -0.017(2) -0.005(2) -0.017(2) C4 0.082(2) 0.073(2) 0.072(2) -0.010(2) -0.0100(19) -0.0152(19) C5 0.082(2) 0.079(3) 0.073(2) -0.009(2) -0.0069(18) -0.0233(19) C6 0.076(2) 0.074(2) 0.081(2) -0.005(2) -0.0169(18) -0.0266(18) C7 0.080(2) 0.086(3) 0.081(3) -0.006(2) -0.016(2) -0.020(2) C8 0.097(3) 0.086(3) 0.071(2) -0.002(2) -0.023(2) -0.027(2) C9 0.089(2) 0.075(2) 0.068(2) -0.0026(19) -0.0226(18) -0.0269(18) C10 0.103(3) 0.072(2) 0.064(2) -0.0090(18) -0.0233(19) -0.0277(19) C11 0.109(3) 0.075(2) 0.060(2) -0.0138(19) -0.0190(19) -0.025(2) C12 0.126(3) 0.081(3) 0.065(2) -0.015(2) -0.020(2) -0.022(2) C13 0.116(3) 0.071(3) 0.079(3) -0.020(2) -0.016(2) -0.007(2) C14 0.104(3) 0.074(2) 0.065(2) -0.0193(19) -0.016(2) -0.015(2) C15 0.091(3) 0.072(2) 0.080(2) -0.022(2) -0.016(2) -0.014(2) C16 0.098(3) 0.068(2) 0.072(2) -0.0129(19) -0.019(2) -0.014(2) C17 0.109(3) 0.077(3) 0.084(3) -0.015(2) -0.025(2) -0.002(2) C18 0.121(4) 0.074(3) 0.077(3) -0.007(2) -0.029(2) -0.007(2) C19 0.103(3) 0.061(2) 0.070(2) -0.0086(18) -0.019(2) -0.0172(19) C20 0.094(3) 0.068(2) 0.063(2) -0.0071(18) -0.0176(18) -0.0217(18) C21 0.086(2) 0.083(2) 0.070(3) -0.012(2) -0.0133(19) -0.023(2) C22 0.101(3) 0.085(3) 0.089(3) -0.008(2) -0.005(2) -0.026(2) C23 0.104(3) 0.080(3) 0.098(4) -0.014(3) -0.020(2) -0.016(2) C24 0.092(3) 0.101(3) 0.078(3) -0.029(2) -0.011(2) -0.004(2) C25 0.104(3) 0.103(3) 0.093(4) -0.012(3) 0.011(3) -0.016(3) C26 0.093(3) 0.078(3) 0.098(4) -0.009(3) -0.005(2) -0.017(2) O1 0.122(3) 0.115(3) 0.114(3) -0.025(3) 0.000(2) 0.007(2) C27 0.168(6) 0.104(4) 0.132(6) -0.029(4) -0.021(5) 0.018(4) C28 0.111(3) 0.085(3) 0.059(2) -0.0032(19) -0.025(2) -0.032(2) C29 0.148(4) 0.081(3) 0.078(3) -0.005(2) -0.033(3) -0.045(3) C30 0.172(5) 0.096(3) 0.079(3) 0.020(2) -0.046(3) -0.059(3) C31 0.202(5) 0.107(4) 0.075(3) 0.006(2) -0.061(3) -0.062(4) C32 0.242(6) 0.105(3) 0.090(3) 0.007(3) -0.073(4) -0.083(4) C33 0.206(5) 0.094(3) 0.082(3) 0.015(2) -0.064(3) -0.073(3) O2 0.278(5) 0.136(3) 0.098(3) 0.020(2) -0.098(3) -0.092(3) C34 0.498(11) 0.166(6) 0.150(5) 0.017(5) -0.196(7) -0.141(8) C35 0.096(3) 0.070(2) 0.076(3) -0.013(2) -0.016(2) -0.015(2) C36 0.086(2) 0.078(2) 0.085(3) -0.016(2) -0.012(2) -0.024(2) C37 0.099(3) 0.073(2) 0.088(3) -0.020(2) -0.003(2) -0.026(2) C38 0.094(3) 0.075(3) 0.092(3) -0.010(2) -0.002(2) -0.012(2) C39 0.091(3) 0.095(3) 0.115(4) -0.017(3) -0.010(3) -0.031(2) C40 0.107(3) 0.077(3) 0.109(4) -0.020(3) -0.020(3) -0.028(2) O3 0.093(2) 0.099(2) 0.147(4) -0.029(2) 0.006(2) -0.0114(19) C41 0.132(5) 0.103(4) 0.173(7) -0.053(4) 0.026(5) -0.012(4) C42 0.100(3) 0.073(2) 0.057(2) -0.0025(18) -0.0167(19) -0.028(2) C43 0.113(3) 0.082(3) 0.077(3) -0.003(2) -0.023(2) -0.040(2) C44 0.119(3) 0.082(3) 0.071(3) 0.004(2) -0.016(2) -0.039(2) C45 0.091(3) 0.081(3) 0.062(2) 0.0003(19) -0.0116(19) -0.022(2) C46 0.139(3) 0.108(3) 0.067(2) 0.006(2) -0.037(2) -0.064(3) C47 0.132(3) 0.088(3) 0.074(3) 0.006(2) -0.028(2) -0.053(2) O4 0.152(3) 0.113(3) 0.0649(19) 0.0093(17) -0.0327(19) -0.053(2) C48 0.190(6) 0.147(5) 0.086(4) 0.046(4) -0.039(4) -0.071(5) Co1 0.0808(3) 0.0737(3) 0.0732(4) -0.0092(3) -0.0092(3) -0.0261(3) C49 0.168(4) 0.144(4) 0.119(5) -0.054(3) 0.033(4) -0.104(4) C50 0.110(3) 0.126(4) 0.122(5) 0.018(3) -0.030(3) -0.069(3) C51 0.121(4) 0.115(4) 0.114(4) -0.026(3) 0.026(3) -0.061(3) C52 0.176(5) 0.141(4) 0.087(4) 0.022(3) -0.027(3) -0.104(4) C53 0.105(4) 0.071(3) 0.214(8) -0.007(4) -0.002(5) -0.037(3) P1 0.0890(9) 0.0820(9) 0.0738(9) 0.0042(7) -0.0198(7) -0.0290(7) P2 0.1029(9) 0.0812(8) 0.0799(9) -0.0252(7) 0.0047(7) -0.0394(7) P3 0.0757(8) 0.0808(9) 0.0884(10) -0.0082(8) -0.0118(7) -0.0173(7) O5 0.105(3) 0.092(3) 0.075(2) 0.011(2) -0.027(2) -0.041(2) O6 0.129(3) 0.084(2) 0.072(2) -0.0273(19) 0.016(2) -0.048(2) O7 0.087(2) 0.070(2) 0.108(3) -0.014(2) -0.003(2) -0.0155(18) P1' 0.084(3) 0.061(3) 0.114(5) -0.015(3) -0.013(3) -0.021(2) P2' 0.102(4) 0.086(4) 0.092(4) -0.028(3) 0.006(3) -0.039(3) P3' 0.108(4) 0.088(4) 0.078(4) -0.005(3) -0.025(3) -0.043(3) O5' 0.093(10) 0.050(8) 0.26(3) 0.045(12) -0.071(14) -0.033(7) O6' 0.171(16) 0.069(9) 0.072(10) -0.020(8) 0.006(11) -0.045(10) O7' 0.127(10) 0.067(8) 0.103(11) -0.011(7) -0.059(9) -0.042(7) O8 0.171(3) 0.169(4) 0.083(3) -0.034(2) 0.002(2) -0.089(3) C54 0.225(8) 0.205(8) 0.102(5) -0.037(5) -0.009(5) -0.102(6) C55 0.325(14) 0.330(15) 0.113(7) -0.066(8) 0.005(8) -0.155(12) O9 0.124(3) 0.111(3) 0.254(6) 0.057(3) -0.082(3) -0.039(3) C56 0.161(8) 0.154(8) 0.200(10) 0.039(7) -0.007(7) 0.006(6) C57 0.208(12) 0.361(17) 0.382(19) 0.207(15) 0.073(12) 0.086(12) O10 0.132(3) 0.108(3) 0.186(4) -0.058(3) 0.057(3) -0.048(2) C58 0.147(6) 0.145(7) 0.203(9) -0.060(6) 0.040(6) -0.021(5) C59 0.251(13) 0.196(11) 0.45(2) -0.137(13) 0.156(13) -0.040(10) O11 0.257(4) 0.208(4) 0.078(3) -0.034(3) 0.007(3) -0.162(3) C60 0.238(8) 0.187(8) 0.107(6) -0.012(5) -0.029(6) -0.093(7) C61 0.319(11) 0.370(14) 0.111(6) -0.087(7) 0.026(7) -0.215(10) O12 0.148(4) 0.125(3) 0.233(6) -0.077(4) 0.079(4) -0.057(3) C62 0.174(7) 0.191(8) 0.156(7) -0.073(6) 0.061(5) -0.063(6) C63 0.204(12) 0.51(2) 0.169(10) -0.143(13) 0.014(9) -0.022(14) O13 0.117(3) 0.127(3) 0.136(3) 0.020(3) -0.055(2) -0.031(2) C64 0.179(7) 0.145(7) 0.137(6) -0.009(5) -0.063(5) 0.007(6) C65 0.184(7) 0.142(7) 0.150(7) 0.002(6) -0.061(6) -0.030(6) C66 0.099(6) 0.081(6) 0.201(12) -0.041(7) 0.082(7) -0.040(5) O14 0.164(7) 0.100(6) 0.289(13) -0.080(7) 0.111(8) -0.046(5) C67 0.105(8) 0.148(11) 0.196(16) 0.014(11) 0.033(9) -0.063(7) C68 0.175(15) 0.205(19) 0.160(16) 0.022(14) 0.020(13) -0.055(14) C69 0.21(2) 0.087(12) 0.088(14) -0.012(11) 0.032(15) -0.061(14) O15 0.25(2) 0.129(13) 0.078(10) -0.009(9) 0.018(12) -0.086(14) C70 0.19(3) 0.15(3) 0.25(4) 0.05(3) 0.04(3) -0.03(2) C71 0.33(4) 0.13(2) 0.11(2) 0.001(18) 0.00(3) -0.06(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 O5' 2.213(15) . ? Yb1 O7' 2.238(14) . ? Yb1 O6 2.251(4) . ? Yb1 O7 2.270(4) . ? Yb1 O5 2.285(4) . ? Yb1 O6' 2.34(2) . ? Yb1 N3 2.343(4) . ? Yb1 N2 2.350(4) . ? Yb1 N4 2.355(3) . ? Yb1 N1 2.361(4) . ? Yb1 P1' 3.496(6) . ? Yb1 P2 3.5081(18) . ? N1 C4 1.366(6) . ? N1 C1 1.400(5) . ? N2 C9 1.372(6) . ? N2 C6 1.378(6) . ? N3 C14 1.382(6) . ? N3 C11 1.393(5) . ? N4 C16 1.384(6) . ? N4 C19 1.391(6) . ? C1 C20 1.360(6) . ? C1 C2 1.454(7) . ? C2 C3 1.335(7) . ? C3 C4 1.439(7) . ? C4 C5 1.406(6) . ? C5 C6 1.412(7) . ? C5 C21 1.475(6) . ? C6 C7 1.441(6) . ? C7 C8 1.328(7) . ? C8 C9 1.448(6) . ? C9 C10 1.421(7) . ? C10 C11 1.396(6) . ? C10 C28 1.506(6) . ? C11 C12 1.447(7) . ? C12 C13 1.356(7) . ? C13 C14 1.435(7) . ? C14 C15 1.410(6) . ? C15 C16 1.406(7) . ? C15 C35 1.498(6) . ? C16 C17 1.452(6) . ? C17 C18 1.364(8) . ? C18 C19 1.443(6) . ? C19 C20 1.414(7) . ? C20 C42 1.504(6) . ? C21 C22 1.390(6) . ? C21 C26 1.409(6) . ? C22 C23 1.386(7) . ? C23 C24 1.370(7) . ? C24 C25 1.365(7) . ? C24 O1 1.374(6) . ? C25 C26 1.357(7) . ? O1 C27 1.401(7) . ? C28 C33 1.366(7) . ? C28 C29 1.384(6) . ? C29 C30 1.370(6) . ? C30 C31 1.366(7) . ? C31 C32 1.367(7) . ? C31 O2 1.373(6) . ? C32 C33 1.397(7) . ? O2 C34 1.417(9) . ? C35 C36 1.392(6) . ? C35 C40 1.400(6) . ? C36 C37 1.384(6) . ? C37 C38 1.383(6) . ? C38 C39 1.367(7) . ? C38 O3 1.373(6) . ? C39 C40 1.393(7) . ? O3 C41 1.444(8) . ? C42 C43 1.379(6) . ? C42 C47 1.380(6) . ? C43 C44 1.393(6) . ? C44 C45 1.390(6) . ? C45 O4 1.369(5) . ? C45 C46 1.369(6) . ? C46 C47 1.383(6) . ? O4 C48 1.445(7) . ? Co1 C53 2.059(6) . ? Co1 C49 2.068(6) . ? Co1 C50 2.078(6) . ? Co1 C51 2.081(6) . ? Co1 C52 2.083(6) . ? Co1 P2' 2.125(8) . ? Co1 P2 2.1668(19) . ? Co1 P3 2.1712(19) . ? Co1 P1 2.1751(18) . ? Co1 P3' 2.188(7) . ? Co1 P1' 2.203(7) . ? C49 C50 1.367(8) . ? C49 C53 1.385(9) . ? C50 C51 1.345(9) . ? C51 C52 1.399(9) . ? C52 C53 1.392(9) . ? P1 O5 1.497(5) . ? P1 O9 1.585(5) . ? P1 O8 1.631(5) . ? P2 O6 1.515(5) . ? P2 O10 1.624(5) . ? P2 O11 1.625(5) . ? P3 O7 1.509(5) . ? P3 O12 1.596(6) . ? P3 O13 1.629(5) . ? P1' O5' 1.496(18) . ? P2' O6' 1.50(2) . ? P3' O7' 1.546(17) . ? O8 C54 1.386(8) . ? C54 C55 1.318(10) . ? O9 C56 1.367(9) . ? C56 C57 1.321(11) . ? O10 C58 1.361(8) . ? C58 C59 1.354(10) . ? O11 C60 1.348(8) . ? C60 C61 1.352(10) . ? O12 C62 1.374(9) . ? C62 C63 1.365(11) . ? O13 C64 1.376(8) . ? C64 C65 1.366(9) . ? C66 O14 1.147(10) . ? C66 C67 1.460(13) . ? C66 C68 1.467(13) . ? C69 O15 1.150(16) . ? C69 C71 1.46(2) . ? C69 C70 1.46(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5' Yb1 O7' 79.5(7) . . ? O5' Yb1 O6 50.8(8) . . ? O7' Yb1 O6 35.9(4) . . ? O5' Yb1 O7 91.9(5) . . ? O7' Yb1 O7 53.3(5) . . ? O6 Yb1 O7 80.60(17) . . ? O5' Yb1 O5 34.6(8) . . ? O7' Yb1 O5 95.2(4) . . ? O6 Yb1 O5 79.35(16) . . ? O7 Yb1 O5 76.81(16) . . ? O5' Yb1 O6' 76.8(8) . . ? O7' Yb1 O6' 80.9(7) . . ? O6 Yb1 O6' 94.5(5) . . ? O7 Yb1 O6' 34.1(5) . . ? O5 Yb1 O6' 49.1(5) . . ? O5' Yb1 N3 122.3(8) . . ? O7' Yb1 N3 136.1(5) . . ? O6 Yb1 N3 164.32(15) . . ? O7 Yb1 N3 85.93(16) . . ? O5 Yb1 N3 89.83(15) . . ? O6' Yb1 N3 69.8(5) . . ? O5' Yb1 N2 75.5(5) . . ? O7' Yb1 N2 146.5(5) . . ? O6 Yb1 N2 110.90(15) . . ? O7 Yb1 N2 148.24(15) . . ? O5 Yb1 N2 76.56(14) . . ? O6' Yb1 N2 114.1(5) . . ? N3 Yb1 N2 77.02(13) . . ? O5' Yb1 N4 159.2(7) . . ? O7' Yb1 N4 79.8(4) . . ? O6 Yb1 N4 109.12(15) . . ? O7 Yb1 N4 77.68(15) . . ? O5 Yb1 N4 151.31(16) . . ? O6' Yb1 N4 102.3(5) . . ? N3 Yb1 N4 75.45(13) . . ? N2 Yb1 N4 122.19(13) . . ? O5' Yb1 N1 100.3(8) . . ? O7' Yb1 N1 87.2(5) . . ? O6 Yb1 N1 75.19(14) . . ? O7 Yb1 N1 135.84(15) . . ? O5 Yb1 N1 132.09(15) . . ? O6' Yb1 N1 168.1(5) . . ? N3 Yb1 N1 120.39(13) . . ? N2 Yb1 N1 75.70(12) . . ? N4 Yb1 N1 76.23(13) . . ? O5' Yb1 P1' 15.9(5) . . ? O7' Yb1 P1' 65.1(4) . . ? O6 Yb1 P1' 41.48(17) . . ? O7 Yb1 P1' 77.87(15) . . ? O5 Yb1 P1' 38.02(18) . . ? O6' Yb1 P1' 69.1(4) . . ? N3 Yb1 P1' 127.51(16) . . ? N2 Yb1 P1' 91.44(14) . . ? N4 Yb1 P1' 144.64(15) . . ? N1 Yb1 P1' 105.14(16) . . ? O5' Yb1 P2 42.2(6) . . ? O7' Yb1 P2 37.5(4) . . ? O6 Yb1 P2 17.29(11) . . ? O7 Yb1 P2 69.14(12) . . ? O5 Yb1 P2 64.78(12) . . ? O6' Yb1 P2 77.8(4) . . ? N3 Yb1 P2 147.35(10) . . ? N2 Yb1 P2 113.57(10) . . ? N4 Yb1 P2 117.02(10) . . ? N1 Yb1 P2 92.24(10) . . ? P1' Yb1 P2 28.85(13) . . ? C4 N1 C1 106.9(4) . . ? C4 N1 Yb1 122.9(3) . . ? C1 N1 Yb1 121.8(3) . . ? C9 N2 C6 106.5(4) . . ? C9 N2 Yb1 125.4(3) . . ? C6 N2 Yb1 124.3(3) . . ? C14 N3 C11 105.9(4) . . ? C14 N3 Yb1 122.8(3) . . ? C11 N3 Yb1 122.0(3) . . ? C16 N4 C19 106.4(3) . . ? C16 N4 Yb1 123.2(3) . . ? C19 N4 Yb1 125.5(3) . . ? C20 C1 N1 127.2(4) . . ? C20 C1 C2 125.1(4) . . ? N1 C1 C2 107.7(4) . . ? C3 C2 C1 108.0(4) . . ? C2 C3 C4 107.7(5) . . ? N1 C4 C5 125.2(4) . . ? N1 C4 C3 109.6(4) . . ? C5 C4 C3 125.1(4) . . ? C4 C5 C6 125.1(4) . . ? C4 C5 C21 117.5(4) . . ? C6 C5 C21 117.4(4) . . ? N2 C6 C5 125.8(4) . . ? N2 C6 C7 108.9(4) . . ? C5 C6 C7 125.2(4) . . ? C8 C7 C6 108.2(4) . . ? C7 C8 C9 107.1(4) . . ? N2 C9 C10 124.9(4) . . ? N2 C9 C8 109.3(4) . . ? C10 C9 C8 125.7(4) . . ? C11 C10 C9 125.9(4) . . ? C11 C10 C28 118.3(4) . . ? C9 C10 C28 115.6(4) . . ? N3 C11 C10 126.1(4) . . ? N3 C11 C12 109.3(4) . . ? C10 C11 C12 124.6(4) . . ? C13 C12 C11 107.3(4) . . ? C12 C13 C14 107.4(5) . . ? N3 C14 C15 124.2(4) . . ? N3 C14 C13 110.1(4) . . ? C15 C14 C13 125.6(4) . . ? C16 C15 C14 125.4(4) . . ? C16 C15 C35 116.4(4) . . ? C14 C15 C35 117.9(4) . . ? N4 C16 C15 125.7(4) . . ? N4 C16 C17 110.0(4) . . ? C15 C16 C17 124.2(4) . . ? C18 C17 C16 106.4(4) . . ? C17 C18 C19 108.1(4) . . ? N4 C19 C20 124.7(4) . . ? N4 C19 C18 109.2(4) . . ? C20 C19 C18 126.1(4) . . ? C1 C20 C19 126.0(4) . . ? C1 C20 C42 118.4(4) . . ? C19 C20 C42 115.6(3) . . ? C22 C21 C26 116.0(4) . . ? C22 C21 C5 122.3(4) . . ? C26 C21 C5 121.7(4) . . ? C23 C22 C21 121.8(5) . . ? C24 C23 C22 119.6(5) . . ? C25 C24 C23 120.0(5) . . ? C25 C24 O1 115.7(5) . . ? C23 C24 O1 124.3(5) . . ? C26 C25 C24 120.6(5) . . ? C25 C26 C21 121.9(5) . . ? C24 O1 C27 119.0(6) . . ? C33 C28 C29 117.0(4) . . ? C33 C28 C10 121.1(4) . . ? C29 C28 C10 121.9(4) . . ? C30 C29 C28 121.8(5) . . ? C31 C30 C29 120.1(5) . . ? C30 C31 C32 119.9(5) . . ? C30 C31 O2 116.4(5) . . ? C32 C31 O2 123.5(5) . . ? C31 C32 C33 119.1(5) . . ? C28 C33 C32 122.0(5) . . ? C31 O2 C34 118.1(5) . . ? C36 C35 C40 116.9(4) . . ? C36 C35 C15 121.1(4) . . ? C40 C35 C15 121.9(4) . . ? C37 C36 C35 121.5(4) . . ? C38 C37 C36 120.2(5) . . ? C39 C38 O3 115.9(5) . . ? C39 C38 C37 119.9(5) . . ? O3 C38 C37 124.1(5) . . ? C38 C39 C40 119.9(5) . . ? C39 C40 C35 121.6(5) . . ? C38 O3 C41 116.4(5) . . ? C43 C42 C47 117.5(4) . . ? C43 C42 C20 121.1(4) . . ? C47 C42 C20 121.4(4) . . ? C42 C43 C44 122.1(5) . . ? C45 C44 C43 119.3(4) . . ? O4 C45 C46 116.4(4) . . ? O4 C45 C44 124.7(4) . . ? C46 C45 C44 118.9(4) . . ? C45 C46 C47 121.2(5) . . ? C42 C47 C46 121.0(4) . . ? C45 O4 C48 116.3(5) . . ? C53 Co1 C49 39.2(3) . . ? C53 Co1 C50 65.3(3) . . ? C49 Co1 C50 38.5(2) . . ? C53 Co1 C51 65.3(3) . . ? C49 Co1 C51 64.1(3) . . ? C50 Co1 C51 37.7(2) . . ? C53 Co1 C52 39.3(3) . . ? C49 Co1 C52 65.3(3) . . ? C50 Co1 C52 65.0(2) . . ? C51 Co1 C52 39.3(3) . . ? C53 Co1 P2' 136.0(3) . . ? C49 Co1 P2' 156.3(3) . . ? C50 Co1 P2' 119.4(3) . . ? C51 Co1 P2' 92.5(3) . . ? C52 Co1 P2' 99.6(3) . . ? C53 Co1 P2 102.5(2) . . ? C49 Co1 P2 90.9(2) . . ? C50 Co1 P2 115.7(2) . . ? C51 Co1 P2 152.9(2) . . ? C52 Co1 P2 140.4(2) . . ? P2' Co1 P2 111.2(2) . . ? C53 Co1 P3 159.35(19) . . ? C49 Co1 P3 126.26(19) . . ? C50 Co1 P3 94.76(19) . . ? C51 Co1 P3 95.80(19) . . ? C52 Co1 P3 128.7(2) . . ? P2' Co1 P3 48.1(2) . . ? P2 Co1 P3 90.81(7) . . ? C53 Co1 P1 104.8(2) . . ? C49 Co1 P1 143.15(19) . . ? C50 Co1 P1 152.35(19) . . ? C51 Co1 P1 114.7(2) . . ? C52 Co1 P1 90.73(18) . . ? P2' Co1 P1 48.8(2) . . ? P2 Co1 P1 91.35(7) . . ? P3 Co1 P1 90.48(7) . . ? C53 Co1 P3' 132.2(3) . . ? C49 Co1 P3' 97.4(3) . . ? C50 Co1 P3' 92.9(2) . . ? C51 Co1 P3' 122.0(3) . . ? C52 Co1 P3' 157.9(3) . . ? P2' Co1 P3' 91.7(3) . . ? P2 Co1 P3' 47.4(2) . . ? P3 Co1 P3' 49.8(2) . . ? P1 Co1 P3' 110.88(18) . . ? C53 Co1 P1' 90.4(2) . . ? C49 Co1 P1' 109.6(3) . . ? C50 Co1 P1' 148.0(3) . . ? C51 Co1 P1' 148.8(3) . . ? C52 Co1 P1' 109.5(3) . . ? P2' Co1 P1' 92.4(3) . . ? P2 Co1 P1' 47.1(2) . . ? P3 Co1 P1' 110.20(17) . . ? P1 Co1 P1' 50.4(2) . . ? P3' Co1 P1' 88.7(3) . . ? C50 C49 C53 108.4(7) . . ? C50 C49 Co1 71.1(4) . . ? C53 C49 Co1 70.0(4) . . ? C51 C50 C49 108.6(6) . . ? C51 C50 Co1 71.3(3) . . ? C49 C50 Co1 70.3(4) . . ? C50 C51 C52 109.1(6) . . ? C50 C51 Co1 71.0(3) . . ? C52 C51 Co1 70.4(3) . . ? C53 C52 C51 106.4(5) . . ? C53 C52 Co1 69.4(3) . . ? C51 C52 Co1 70.3(3) . . ? C49 C53 C52 107.5(6) . . ? C49 C53 Co1 70.7(4) . . ? C52 C53 Co1 71.3(4) . . ? O5 P1 O9 107.5(3) . . ? O5 P1 O8 109.9(3) . . ? O9 P1 O8 103.2(3) . . ? O5 P1 Co1 119.40(18) . . ? O9 P1 Co1 109.5(2) . . ? O8 P1 Co1 106.12(18) . . ? O5 P1 Yb1 26.45(16) . . ? O9 P1 Yb1 126.9(2) . . ? O8 P1 Yb1 115.3(2) . . ? Co1 P1 Yb1 93.80(6) . . ? O6 P2 O10 109.3(3) . . ? O6 P2 O11 106.3(3) . . ? O10 P2 O11 108.0(3) . . ? O6 P2 Co1 119.93(19) . . ? O10 P2 Co1 106.0(2) . . ? O11 P2 Co1 106.8(2) . . ? O6 P2 Yb1 26.21(16) . . ? O10 P2 Yb1 115.1(2) . . ? O11 P2 Yb1 123.8(2) . . ? Co1 P2 Yb1 94.45(6) . . ? O7 P3 O12 106.7(3) . . ? O7 P3 O13 109.6(3) . . ? O12 P3 O13 104.1(3) . . ? O7 P3 Co1 118.67(17) . . ? O12 P3 Co1 109.9(2) . . ? O13 P3 Co1 106.9(2) . . ? O7 P3 Yb1 26.58(16) . . ? O12 P3 Yb1 128.7(2) . . ? O13 P3 Yb1 111.3(2) . . ? Co1 P3 Yb1 94.12(6) . . ? P1 O5 Yb1 136.6(2) . . ? P2 O6 Yb1 136.5(3) . . ? P3 O7 Yb1 136.1(3) . . ? O5' P1' Co1 115.9(8) . . ? O5' P1' Yb1 23.9(7) . . ? Co1 P1' Yb1 94.1(2) . . ? O6' P2' Co1 122.1(8) . . ? O7' P3' Co1 119.8(7) . . ? O7' P3' Yb1 26.5(6) . . ? Co1 P3' Yb1 93.9(2) . . ? P1' O5' Yb1 140.2(11) . . ? P2' O6' Yb1 133.9(11) . . ? P3' O7' Yb1 135.6(10) . . ? C54 O8 P1 121.8(5) . . ? C55 C54 O8 118.3(9) . . ? C56 O9 P1 129.0(5) . . ? C57 C56 O9 118.8(10) . . ? C58 O10 P2 123.3(5) . . ? C59 C58 O10 115.6(9) . . ? C60 O11 P2 128.0(5) . . ? O11 C60 C61 118.9(9) . . ? C62 O12 P3 129.3(5) . . ? C63 C62 O12 116.7(11) . . ? C64 O13 P3 121.0(5) . . ? C65 C64 O13 117.9(8) . . ? O14 C66 C67 124.1(10) . . ? O14 C66 C68 122.7(11) . . ? C67 C66 C68 113.2(11) . . ? O15 C69 C71 124(2) . . ? O15 C69 C70 120(2) . . ? C71 C69 C70 116.5(18) . . ? _diffrn_measured_fraction_theta_max 0.851 _diffrn_reflns_theta_full 25.53 _diffrn_measured_fraction_theta_full 0.851 _refine_diff_density_max 0.987 _refine_diff_density_min -0.913 _refine_diff_density_rms 0.106 #=======================End of compound 5======================== #=======================End of data==============================