# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers # This journal is © The Partner Organisations 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ry _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C222 H132 Cl8 N16 O9 Y2' _chemical_formula_weight 3628.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 44.5471(8) _cell_length_b 22.4094(5) _cell_length_c 22.6423(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.056(2) _cell_angle_gamma 90.00 _cell_volume 22546.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.069 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7448 _exptl_absorpt_coefficient_mu 1.988 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.95436 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.2141 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31834 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_sigmaI/netI 0.0602 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 60.00 _reflns_number_total 24565 _reflns_number_gt 22501 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.3200P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.011(16) _refine_ls_number_reflns 24565 _refine_ls_number_parameters 2238 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1337 _refine_ls_R_factor_gt 0.1255 _refine_ls_wR_factor_ref 0.3718 _refine_ls_wR_factor_gt 0.3459 _refine_ls_goodness_of_fit_ref 1.156 _refine_ls_restrained_S_all 1.156 _refine_ls_shift/su_max 0.061 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Y1 Y 0.829146(17) 0.71451(4) 0.87931(4) 0.025 Uani 1 1 d . . . Y2 Y 0.911135(17) 0.73443(4) 0.86817(3) 0.024 Uani 1 1 d . . . Cl7 Cl 0.78804(7) 0.39338(15) 0.60582(13) 0.045 Uani 1 1 d . . . Cl8 Cl 0.80620(7) 0.44385(16) 1.20677(14) 0.050 Uani 1 1 d . . . Cl1 Cl 0.99349(8) 0.83614(18) 1.26372(16) 0.055 Uani 1 1 d . . . Cl5 Cl 0.77342(9) 1.04451(19) 1.12537(17) 0.060 Uani 1 1 d . . . Cl4 Cl 1.01637(8) 0.35296(19) 0.92581(16) 0.059 Uani 1 1 d . . . Cl6 Cl 0.73306(10) 0.9459(2) 0.55743(19) 0.067 Uani 1 1 d . . . Cl3 Cl 0.95827(9) 0.6680(2) 0.45781(17) 0.062 Uani 1 1 d . . . N8 N 0.86978(18) 0.8535(4) 0.9523(4) 0.025 Uani 1 1 d . . . O6 O 0.82473(16) 1.0353(4) 0.7398(3) 0.032 Uani 1 1 d . . . N12 N 0.87360(18) 0.5970(4) 0.7966(4) 0.024 Uani 1 1 d . . . C62 C 0.8553(2) 0.7121(5) 0.6905(4) 0.028 Uani 1 1 d . . . C46 C 0.8784(2) 0.7366(5) 1.0594(4) 0.023 Uani 1 1 d . . . C51 C 0.8744(2) 0.7984(5) 1.0450(4) 0.027 Uani 1 1 d . . . N13 N 0.80899(18) 0.7215(4) 0.9720(4) 0.026 Uani 1 1 d . . . C70 C 0.8800(2) 0.5394(5) 0.8880(4) 0.026 Uani 1 1 d . . . C54 C 0.8567(2) 0.9120(5) 0.8631(4) 0.025 Uani 1 1 d . . . N16 N 0.80896(19) 0.6174(4) 0.8930(4) 0.027 Uani 1 1 d . . . O2 O 0.87912(18) 0.4102(4) 1.0171(4) 0.038 Uani 1 1 d . . . O3 O 0.87178(15) 0.7405(4) 1.2175(3) 0.031 Uani 1 1 d . . . O5 O 0.83082(17) 1.0634(4) 0.8639(3) 0.034 Uani 1 1 d . . . C167 C 0.7871(2) 0.7376(5) 0.7511(4) 0.027 Uani 1 1 d . . . C67 C 0.8600(2) 0.6521(5) 0.7038(5) 0.030 Uani 1 1 d . . . N6 N 0.88341(18) 0.6476(4) 1.0012(4) 0.026 Uani 1 1 d . . . O4 O 0.86567(17) 0.8647(4) 1.1891(3) 0.034 Uani 1 1 d . . . C53 C 0.8658(2) 0.8562(5) 0.8937(4) 0.025 Uani 1 1 d . . . C68 C 0.8683(2) 0.6492(5) 0.7681(5) 0.028 Uani 1 1 d . . . C69 C 0.8782(2) 0.5948(5) 0.8555(4) 0.023 Uani 1 1 d . . . C158 C 0.8045(2) 0.7008(5) 1.0723(5) 0.031 Uani 1 1 d . . . H15 H 0.8037 0.6791 1.1082 0.037 Uiso 1 1 calc R . . C73 C 0.8798(2) 0.4517(5) 0.9743(5) 0.028 Uani 1 1 d . . . O8 O 0.83844(17) 0.5810(4) 0.5637(3) 0.036 Uani 1 1 d . . . C45 C 0.8812(2) 0.7079(5) 1.0040(4) 0.025 Uani 1 1 d . . . O1 O 0.87390(18) 0.3777(4) 0.8956(4) 0.037 Uani 1 1 d . . . O7 O 0.83132(17) 0.7058(4) 0.5341(3) 0.036 Uani 1 1 d . . . N3 N 0.9284(2) 0.7913(5) 0.7878(4) 0.035 Uani 1 1 d . . . C75 C 0.8826(2) 0.5541(5) 0.9460(4) 0.025 Uani 1 1 d . . . N5 N 0.87964(18) 0.6431(4) 0.8938(4) 0.027 Uani 1 1 d . . . C60 C 0.8603(2) 0.8331(5) 0.7986(4) 0.024 Uani 1 1 d . . . C173 C 0.8050(2) 0.5169(6) 0.8757(5) 0.033 Uani 1 1 d . . . H17 H 0.8035 0.4800 0.8551 0.040 Uiso 1 1 calc R . . C126 C 0.8288(3) 0.6338(6) 0.4571(5) 0.035 Uani 1 1 d . . . N1 N 0.94532(19) 0.6881(4) 0.9383(4) 0.028 Uani 1 1 d . . . C166 C 0.7832(2) 0.8004(5) 0.7638(5) 0.030 Uani 1 1 d . . . C4 C 0.9515(2) 0.7090(5) 0.9960(4) 0.028 Uani 1 1 d . . . N14 N 0.79795(18) 0.7997(4) 0.8714(4) 0.026 Uani 1 1 d . . . C61 C 0.8605(2) 0.7433(5) 0.7456(4) 0.022 Uani 1 1 d . . . C19 C 0.9499(2) 0.6106(5) 0.8301(5) 0.032 Uani 1 1 d . . . C76 C 0.8830(2) 0.6180(5) 0.9505(4) 0.024 Uani 1 1 d . . . C177 C 0.7920(2) 0.8807(5) 1.0161(5) 0.030 Uani 1 1 d . . . N4 N 0.93799(18) 0.6645(4) 0.8114(4) 0.024 Uani 1 1 d . . . C3 C 0.9603(3) 0.6590(6) 1.0350(5) 0.035 Uani 1 1 d . . . H3 H 0.9638 0.6603 1.0769 0.042 Uiso 1 1 calc R . . C77 C 0.8885(3) 0.7681(6) 1.2640(5) 0.035 Uani 1 1 d . . . C198 C 0.8062(3) 0.4952(6) 1.1494(6) 0.041 Uani 1 1 d . . . C47 C 0.8792(2) 0.7202(5) 1.1181(4) 0.029 Uani 1 1 d . . . H47 H 0.8830 0.6798 1.1290 0.035 Uiso 1 1 calc R . . C174 C 0.8072(2) 0.5256(6) 0.9364(5) 0.034 Uani 1 1 d . . . H17A H 0.8072 0.4955 0.9659 0.040 Uiso 1 1 calc R . . C168 C 0.7780(2) 0.7132(6) 0.6968(5) 0.035 Uani 1 1 d . . . H16 H 0.7707 0.7339 0.6621 0.042 Uiso 1 1 calc R . . N15 N 0.7981(2) 0.6962(4) 0.7933(4) 0.030 Uani 1 1 d . . . C169 C 0.7819(3) 0.6515(6) 0.7039(5) 0.037 Uani 1 1 d . . . H16A H 0.7773 0.6219 0.6746 0.044 Uiso 1 1 calc R . . C172 C 0.8055(2) 0.5750(5) 0.8510(4) 0.024 Uani 1 1 d . . . C176 C 0.8094(2) 0.6139(5) 1.0025(5) 0.027 Uani 1 1 d . . . C74 C 0.8822(2) 0.5108(5) 0.9909(5) 0.029 Uani 1 1 d . . . H74 H 0.8835 0.5219 1.0315 0.035 Uiso 1 1 calc R . . C161 C 0.7979(2) 0.8290(5) 0.9780(5) 0.029 Uani 1 1 d . . . C59 C 0.8531(2) 0.8952(5) 0.8031(5) 0.030 Uani 1 1 d . . . C185 C 0.7282(3) 0.8864(6) 0.6598(6) 0.042 Uani 1 1 d . . . H18 H 0.7075 0.8967 0.6565 0.050 Uiso 1 1 calc R . . C52 C 0.8746(2) 0.8030(5) 0.9811(4) 0.024 Uani 1 1 d . . . C164 C 0.7776(3) 0.8895(6) 0.8324(5) 0.035 Uani 1 1 d . . . H16B H 0.7696 0.9183 0.8048 0.042 Uiso 1 1 calc R . . C50 C 0.8698(2) 0.8418(5) 1.0882(4) 0.027 Uani 1 1 d . . . H50 H 0.8671 0.8827 1.0781 0.032 Uiso 1 1 calc R . . C182 C 0.8120(3) 0.9300(6) 1.0191(5) 0.036 Uani 1 1 d . . . H18A H 0.8296 0.9290 0.9977 0.043 Uiso 1 1 calc R . . C49 C 0.8693(2) 0.8223(5) 1.1459(5) 0.028 Uani 1 1 d . . . C57 C 0.8350(2) 0.9935(5) 0.7815(5) 0.028 Uani 1 1 d . . . C159 C 0.8019(2) 0.7616(5) 1.0651(5) 0.031 Uani 1 1 d . . . H15A H 0.7996 0.7903 1.0953 0.037 Uiso 1 1 calc R . . C71 C 0.8778(2) 0.4786(5) 0.8700(5) 0.031 Uani 1 1 d . . . H71 H 0.8768 0.4681 0.8293 0.037 Uiso 1 1 calc R . . C170 C 0.7940(2) 0.6412(5) 0.7636(4) 0.028 Uani 1 1 d . . . C63 C 0.8465(2) 0.7292(5) 0.6337(4) 0.029 Uani 1 1 d . . . H63 H 0.8441 0.7704 0.6244 0.034 Uiso 1 1 calc R . . C78 C 0.9179(3) 0.7489(6) 1.2792(5) 0.040 Uani 1 1 d . . . H78 H 0.9271 0.7212 1.2543 0.048 Uiso 1 1 calc R . . C157 C 0.8089(2) 0.6763(5) 1.0142(4) 0.026 Uani 1 1 d . . . C96 C 0.8408(2) 0.8569(6) 1.2221(5) 0.033 Uani 1 1 d . . . C86 C 0.8747(2) 0.8103(6) 1.2980(5) 0.034 Uani 1 1 d . . . C48 C 0.8745(2) 0.7622(5) 1.1613(4) 0.029 Uani 1 1 d . . . C18 C 0.9545(3) 0.5732(6) 0.7819(5) 0.039 Uani 1 1 d . . . H18B H 0.9606 0.5325 0.7838 0.046 Uiso 1 1 calc R . . C171 C 0.7987(2) 0.5861(5) 0.7896(4) 0.028 Uani 1 1 d . . . C97 C 0.8421(3) 1.1145(6) 0.8369(5) 0.036 Uani 1 1 d . . . C162 C 0.7939(2) 0.8400(5) 0.9156(5) 0.029 Uani 1 1 d . . . N2 N 0.9378(2) 0.8167(5) 0.9158(4) 0.033 Uani 1 1 d . . . C55 C 0.8503(2) 0.9657(5) 0.8825(5) 0.029 Uani 1 1 d . . . H55 H 0.8530 0.9746 0.9235 0.035 Uiso 1 1 calc R . . C165 C 0.7873(2) 0.8274(5) 0.8200(5) 0.028 Uani 1 1 d . . . C190 C 0.7669(2) 0.5154(5) 0.7253(5) 0.031 Uani 1 1 d . . . H19 H 0.7493 0.5356 0.7360 0.037 Uiso 1 1 calc R . . C56 C 0.8398(2) 1.0082(5) 0.8434(5) 0.028 Uani 1 1 d . . . C66 C 0.8545(2) 0.6073(5) 0.6620(5) 0.032 Uani 1 1 d . . . H66 H 0.8576 0.5665 0.6720 0.038 Uiso 1 1 calc R . . C163 C 0.7827(2) 0.8957(5) 0.8912(5) 0.032 Uani 1 1 d . . . H16C H 0.7795 0.9310 0.9131 0.038 Uiso 1 1 calc R . . C117 C 0.8436(2) 0.6803(6) 0.4856(5) 0.035 Uani 1 1 d . . . C118 C 0.8693(3) 0.7058(6) 0.4646(5) 0.038 Uani 1 1 d . . . H11 H 0.8791 0.7379 0.4855 0.046 Uiso 1 1 calc R . . C39 C 0.9706(2) 0.5319(5) 0.8992(5) 0.029 Uani 1 1 d . . . C128 C 0.7729(3) 0.6074(6) 0.4584(5) 0.038 Uani 1 1 d . . . C22 C 0.9898(3) 0.7636(6) 1.1010(5) 0.038 Uani 1 1 d . . . H22 H 1.0021 0.7389 1.0786 0.046 Uiso 1 1 calc R . . C95 C 0.8128(2) 0.8780(6) 1.1957(5) 0.034 Uani 1 1 d . . . H95 H 0.8115 0.8981 1.1587 0.041 Uiso 1 1 calc R . . C127 C 0.8031(2) 0.6075(5) 0.4819(5) 0.032 Uani 1 1 d . . . C194 C 0.8206(3) 0.4999(6) 0.7348(5) 0.035 Uani 1 1 d . . . H19A H 0.8398 0.5093 0.7536 0.042 Uiso 1 1 calc R . . C195 C 0.8089(2) 0.5733(5) 1.0549(5) 0.032 Uani 1 1 d . . . C65 C 0.8443(2) 0.6246(5) 0.6047(5) 0.029 Uani 1 1 d . . . C160 C 0.8033(2) 0.7731(5) 1.0030(5) 0.029 Uani 1 1 d . . . C135 C 0.7861(3) 0.5592(6) 0.5720(6) 0.040 Uani 1 1 d . . . H13 H 0.7907 0.5420 0.6099 0.048 Uiso 1 1 calc R . . C178 C 0.7671(3) 0.8841(6) 1.0483(5) 0.037 Uani 1 1 d . . . H17B H 0.7536 0.8512 1.0477 0.045 Uiso 1 1 calc R . . C200 C 0.8340(2) 0.5658(5) 1.0945(4) 0.029 Uani 1 1 d . . . H20 H 0.8520 0.5870 1.0882 0.034 Uiso 1 1 calc R . . C58 C 0.8424(2) 0.9381(5) 0.7612(5) 0.028 Uani 1 1 d . . . H58 H 0.8404 0.9290 0.7202 0.033 Uiso 1 1 calc R . . C20 C 0.9560(2) 0.5926(5) 0.8900(5) 0.030 Uani 1 1 d . . . C119 C 0.8806(3) 0.6841(6) 0.4128(6) 0.041 Uani 1 1 d . . . H11A H 0.8975 0.7029 0.3975 0.050 Uiso 1 1 calc R . . C72 C 0.8771(2) 0.4357(5) 0.9126(5) 0.031 Uani 1 1 d . . . C6 C 0.9482(3) 0.8174(6) 0.9723(5) 0.035 Uani 1 1 d . . . C64 C 0.8412(2) 0.6865(5) 0.5899(5) 0.032 Uani 1 1 d . . . C133 C 0.7496(3) 0.5854(7) 0.4926(6) 0.046 Uani 1 1 d . . . C148 C 0.8312(3) 0.2760(6) 0.9947(5) 0.035 Uani 1 1 d . . . C191 C 0.7645(3) 0.4692(6) 0.6835(5) 0.039 Uani 1 1 d . . . H19B H 0.7451 0.4568 0.6678 0.047 Uiso 1 1 calc R . . C13 C 0.9248(3) 0.8212(7) 0.6910(6) 0.047 Uani 1 1 d . . . H13A H 0.9222 0.8194 0.6490 0.057 Uiso 1 1 calc R . . C196 C 0.7827(3) 0.5423(6) 1.0651(5) 0.035 Uani 1 1 d . . . H19C H 0.7653 0.5472 1.0387 0.042 Uiso 1 1 calc R . . C155 C 0.8277(3) 0.3905(6) 1.0415(5) 0.039 Uani 1 1 d . . . H15B H 0.8269 0.4293 1.0582 0.047 Uiso 1 1 calc R . . C116 C 0.7963(2) 1.0612(6) 0.7494(5) 0.034 Uani 1 1 d . . . C189 C 0.7945(2) 0.5317(5) 0.7508(5) 0.031 Uani 1 1 d . . . C115 C 0.7716(3) 1.0283(6) 0.7297(5) 0.039 Uani 1 1 d . . . H11B H 0.7741 0.9893 0.7142 0.047 Uiso 1 1 calc R . . C15 C 0.9333(3) 0.7143(6) 0.7126(5) 0.038 Uani 1 1 d . . . C16 C 0.9391(3) 0.6625(6) 0.7507(5) 0.039 Uani 1 1 d . . . C17 C 0.9487(3) 0.6060(7) 0.7320(6) 0.047 Uani 1 1 d . . . H17C H 0.9506 0.5935 0.6924 0.056 Uiso 1 1 calc R . . C103 C 0.8303(3) 1.2820(8) 0.7059(7) 0.055 Uani 1 1 d . . . H10 H 0.8191 1.3037 0.6758 0.066 Uiso 1 1 calc R . . C2 C 0.9627(2) 0.6099(6) 0.9995(5) 0.036 Uani 1 1 d . . . H2 H 0.9691 0.5711 1.0117 0.043 Uiso 1 1 calc R . . C113 C 0.7397(3) 1.1105(6) 0.7574(5) 0.039 Uani 1 1 d . . . C183 C 0.7703(3) 0.8375(6) 0.7136(5) 0.035 Uani 1 1 d . . . C137 C 0.8930(3) 0.3356(6) 0.9198(5) 0.040 Uani 1 1 d . . . C187 C 0.7775(3) 0.8899(7) 0.6220(6) 0.045 Uani 1 1 d . . . H18C H 0.7902 0.9022 0.5924 0.054 Uiso 1 1 calc R . . C40 C 0.9988(3) 0.5222(6) 0.8801(6) 0.043 Uani 1 1 d . . . H40 H 1.0090 0.5543 0.8629 0.051 Uiso 1 1 calc R . . C107 C 0.7947(2) 1.1157(6) 0.7748(5) 0.035 Uani 1 1 d . . . C192 C 0.7896(2) 0.4418(6) 0.6649(5) 0.035 Uani 1 1 d . . . C9 C 0.9414(3) 0.8732(6) 0.8943(6) 0.041 Uani 1 1 d . . . C146 C 0.8854(3) 0.2994(6) 0.9657(6) 0.042 Uani 1 1 d . . . C99 C 0.8805(3) 1.1865(7) 0.8362(6) 0.051 Uani 1 1 d . . . H99 H 0.8997 1.2007 0.8507 0.062 Uiso 1 1 calc R . . C33 C 0.9384(3) 0.7028(7) 0.6486(6) 0.045 Uani 1 1 d . . . C186 C 0.7472(3) 0.9046(7) 0.6178(6) 0.048 Uani 1 1 d . . . C124 C 0.8299(3) 0.5576(7) 0.3758(5) 0.042 Uani 1 1 d . . . H12 H 0.8120 0.5399 0.3881 0.051 Uiso 1 1 calc R . . C85 C 0.8911(3) 0.8356(6) 1.3492(6) 0.043 Uani 1 1 d . . . C156 C 0.8541(2) 0.3710(6) 1.0152(5) 0.034 Uani 1 1 d . . . C89 C 0.8186(3) 0.7883(6) 1.3609(5) 0.040 Uani 1 1 d . . . H89 H 0.8376 0.7756 1.3784 0.048 Uiso 1 1 calc R . . C104 C 0.8185(3) 1.2325(7) 0.7272(6) 0.047 Uani 1 1 d . . . H10A H 0.7991 1.2196 0.7123 0.056 Uiso 1 1 calc R . . C181 C 0.8062(3) 0.9789(6) 1.0525(5) 0.039 Uani 1 1 d . . . H18D H 0.8200 1.0112 1.0544 0.047 Uiso 1 1 calc R . . C180 C 0.7807(3) 0.9822(7) 1.0836(6) 0.046 Uani 1 1 d . . . C110 C 0.7345(3) 1.2220(8) 0.8061(7) 0.057 Uani 1 1 d . . . H11C H 0.7322 1.2602 0.8233 0.068 Uiso 1 1 calc R . . C129 C 0.7647(3) 0.6326(6) 0.4034(5) 0.040 Uani 1 1 d . . . H12A H 0.7797 0.6494 0.3805 0.048 Uiso 1 1 calc R . . C93 C 0.7893(3) 0.8383(6) 1.2815(5) 0.040 Uani 1 1 d . . . C106 C 0.8236(3) 1.1452(6) 0.7968(5) 0.036 Uani 1 1 d . . . C120 C 0.8678(3) 0.6365(6) 0.3842(6) 0.041 Uani 1 1 d . . . C38 C 0.9217(3) 0.6637(7) 0.6131(6) 0.051 Uani 1 1 d . . . H38 H 0.9050 0.6449 0.6294 0.061 Uiso 1 1 calc R . . C175 C 0.8095(2) 0.5874(5) 0.9460(4) 0.027 Uani 1 1 d . . . C188 C 0.7888(3) 0.8568(6) 0.6703(5) 0.041 Uani 1 1 d . . . H18E H 0.8096 0.8472 0.6739 0.050 Uiso 1 1 calc R . . C43 C 0.9712(3) 0.4330(7) 0.9372(6) 0.044 Uani 1 1 d . . . H43 H 0.9617 0.4023 0.9580 0.053 Uiso 1 1 calc R . . C105 C 0.8349(3) 1.1986(6) 0.7722(5) 0.037 Uani 1 1 d . . . C1 C 0.9538(2) 0.6286(5) 0.9408(4) 0.027 Uani 1 1 d . . . C109 C 0.7625(3) 1.1973(6) 0.8065(6) 0.042 Uani 1 1 d . . . H10B H 0.7792 1.2183 0.8247 0.051 Uiso 1 1 calc R . . C136 C 0.8087(2) 0.5826(6) 0.5395(5) 0.034 Uani 1 1 d . . . C94 C 0.7875(3) 0.8679(6) 1.2267(5) 0.038 Uani 1 1 d . . . H94 H 0.7685 0.8813 1.2104 0.045 Uiso 1 1 calc R . . C149 C 0.8309(3) 0.2184(7) 0.9660(6) 0.045 Uani 1 1 d . . . H14 H 0.8480 0.2050 0.9470 0.055 Uiso 1 1 calc R . . C130 C 0.7357(3) 0.6333(8) 0.3825(7) 0.056 Uani 1 1 d . . . H13B H 0.7308 0.6489 0.3440 0.067 Uiso 1 1 calc R . . C92 C 0.7639(3) 0.8220(6) 1.3109(6) 0.043 Uani 1 1 d . . . H92 H 0.7447 0.8328 1.2931 0.051 Uiso 1 1 calc R . . C14 C 0.9284(3) 0.7722(6) 0.7303(5) 0.036 Uani 1 1 d . . . C44 C 0.9566(3) 0.4864(6) 0.9288(5) 0.040 Uani 1 1 d . . . H44 H 0.9372 0.4923 0.9429 0.048 Uiso 1 1 calc R . . C5 C 0.9527(3) 0.7696(6) 1.0133(5) 0.035 Uani 1 1 d . . . C21 C 0.9630(3) 0.7837(6) 1.0776(5) 0.040 Uani 1 1 d . . . C179 C 0.7609(3) 0.9333(6) 1.0815(5) 0.040 Uani 1 1 d . . . H17D H 0.7434 0.9343 1.1029 0.048 Uiso 1 1 calc R . . C25 C 0.9539(3) 0.8347(7) 1.1666(6) 0.049 Uani 1 1 d . . . H25 H 0.9414 0.8584 1.1894 0.059 Uiso 1 1 calc R . . C123 C 0.8441(3) 0.5326(8) 0.3303(6) 0.053 Uani 1 1 d . . . H12B H 0.8371 0.4954 0.3146 0.063 Uiso 1 1 calc R . . C11 C 0.9287(3) 0.8544(6) 0.7865(6) 0.042 Uani 1 1 d . . . C34 C 0.9613(3) 0.7358(7) 0.6227(6) 0.050 Uani 1 1 d . . . H34 H 0.9721 0.7657 0.6450 0.060 Uiso 1 1 calc R . . C100 C 0.8637(3) 1.2195(7) 0.7935(6) 0.047 Uani 1 1 d . . . C125 C 0.8414(3) 0.6090(6) 0.4044(5) 0.041 Uani 1 1 d . . . C98 C 0.8701(3) 1.1354(6) 0.8572(6) 0.041 Uani 1 1 d . . . H98 H 0.8820 1.1134 0.8860 0.049 Uiso 1 1 calc R . . C193 C 0.8181(3) 0.4560(6) 0.6926(5) 0.035 Uani 1 1 d . . . H19D H 0.8355 0.4352 0.6821 0.042 Uiso 1 1 calc R . . C23 C 0.9991(3) 0.7801(6) 1.1590(6) 0.043 Uani 1 1 d . . . H23 H 1.0180 0.7668 1.1763 0.052 Uiso 1 1 calc R . . C154 C 0.8046(3) 0.3545(7) 1.0425(6) 0.045 Uani 1 1 d . . . H15C H 0.7869 0.3683 1.0593 0.054 Uiso 1 1 calc R . . C111 C 0.7095(4) 1.1927(8) 0.7813(7) 0.057 Uani 1 1 d . . . H11D H 0.6906 1.2122 0.7795 0.069 Uiso 1 1 calc R . . C184 C 0.7405(3) 0.8520(6) 0.7078(5) 0.040 Uani 1 1 d . . . H18F H 0.7276 0.8386 0.7368 0.049 Uiso 1 1 calc R . . C41 C 1.0125(3) 0.4684(7) 0.8851(6) 0.045 Uani 1 1 d . . . H41 H 1.0310 0.4614 0.8677 0.054 Uiso 1 1 calc R . . C112 C 0.7113(3) 1.1382(7) 0.7602(7) 0.054 Uani 1 1 d . . . H11E H 0.6935 1.1174 0.7469 0.065 Uiso 1 1 calc R . . C122 C 0.8680(3) 0.5596(7) 0.3066(7) 0.053 Uani 1 1 d . . . H12C H 0.8763 0.5436 0.2725 0.064 Uiso 1 1 calc R . . C10 C 0.9361(3) 0.8900(7) 0.8335(6) 0.046 Uani 1 1 d . . . C199 C 0.8333(3) 0.5285(6) 1.1427(5) 0.036 Uani 1 1 d . . . H19E H 0.8502 0.5248 1.1706 0.043 Uiso 1 1 calc R . . C12 C 0.9257(3) 0.8720(7) 0.7255(6) 0.049 Uani 1 1 d . . . H12D H 0.9245 0.9119 0.7113 0.059 Uiso 1 1 calc R . . C79 C 0.9332(3) 0.7686(7) 1.3277(6) 0.050 Uani 1 1 d . . . H79 H 0.9528 0.7535 1.3382 0.059 Uiso 1 1 calc R . . C26 C 0.9451(3) 0.8200(7) 1.1098(6) 0.047 Uani 1 1 d . . . H26 H 0.9265 0.8346 1.0922 0.057 Uiso 1 1 calc R . . C145 C 0.9060(4) 0.2568(9) 0.9907(8) 0.065 Uani 1 1 d . . . C197 C 0.7815(3) 0.5038(7) 1.1137(6) 0.044 Uani 1 1 d . . . H19F H 0.7633 0.4840 1.1211 0.052 Uiso 1 1 calc R . . C134 C 0.7569(3) 0.5617(7) 0.5480(6) 0.049 Uani 1 1 d . . . H13C H 0.7413 0.5465 0.5702 0.059 Uiso 1 1 calc R . . C7 C 0.9585(3) 0.8787(8) 0.9882(7) 0.057 Uani 1 1 d . . . H7 H 0.9672 0.8913 1.0256 0.069 Uiso 1 1 calc R . . C84 C 0.8797(4) 0.8809(8) 1.3847(7) 0.058 Uani 1 1 d . . . H84 H 0.8609 0.8988 1.3734 0.070 Uiso 1 1 calc R . . C42 C 0.9985(3) 0.4222(7) 0.9172(6) 0.051 Uani 1 1 d . . . C114 C 0.7431(3) 1.0523(7) 0.7323(6) 0.051 Uani 1 1 d . . . H11F H 0.7259 1.0304 0.7177 0.061 Uiso 1 1 calc R . . C139 C 0.9402(4) 0.2868(9) 0.9201(8) 0.070 Uani 1 1 d . . . H13D H 0.9594 0.2837 0.9047 0.084 Uiso 1 1 calc R . . C80 C 0.9202(3) 0.8130(7) 1.3645(7) 0.053 Uani 1 1 d . . . C35 C 0.9679(4) 0.7243(8) 0.5647(7) 0.059 Uani 1 1 d . . . H35 H 0.9842 0.7442 0.5485 0.071 Uiso 1 1 calc R . . C88 C 0.8180(2) 0.8205(6) 1.3087(5) 0.034 Uani 1 1 d . . . C150 C 0.8063(3) 0.1836(7) 0.9664(6) 0.050 Uani 1 1 d . . . H15D H 0.8063 0.1458 0.9473 0.061 Uiso 1 1 calc R . . C132 C 0.7196(4) 0.5853(8) 0.4677(7) 0.059 Uani 1 1 d . . . H13E H 0.7043 0.5664 0.4881 0.071 Uiso 1 1 calc R . . C87 C 0.8440(2) 0.8305(6) 1.2756(5) 0.034 Uani 1 1 d . . . C24 C 0.9813(3) 0.8148(6) 1.1903(6) 0.044 Uani 1 1 d . . . C90 C 0.7935(3) 0.7740(7) 1.3887(7) 0.053 Uani 1 1 d . . . H90 H 0.7947 0.7523 1.4248 0.064 Uiso 1 1 calc R . . C102 C 0.8589(4) 1.3032(9) 0.7268(8) 0.066 Uani 1 1 d . . . H10C H 0.8671 1.3377 0.7096 0.079 Uiso 1 1 calc R . . C37 C 0.9271(3) 0.6497(7) 0.5558(6) 0.048 Uani 1 1 d . . . H37 H 0.9161 0.6195 0.5342 0.057 Uiso 1 1 calc R . . C121 C 0.8802(3) 0.6116(7) 0.3339(6) 0.049 Uani 1 1 d . . . H12E H 0.8970 0.6304 0.3182 0.059 Uiso 1 1 calc R . . C131 C 0.7125(4) 0.6122(9) 0.4147(8) 0.066 Uani 1 1 d . . . H13F H 0.6921 0.6165 0.4000 0.079 Uiso 1 1 calc R . . C82 C 0.9236(5) 0.8749(10) 1.4517(9) 0.079 Uani 1 1 d . . . H82 H 0.9340 0.8863 1.4880 0.094 Uiso 1 1 calc R . . C81 C 0.9357(4) 0.8354(9) 1.4161(8) 0.072 Uani 1 1 d . . . H81 H 0.9556 0.8218 1.4261 0.086 Uiso 1 1 calc R . . C36 C 0.9506(4) 0.6836(8) 0.5301(7) 0.058 Uani 1 1 d . . . C147 C 0.8570(3) 0.3171(6) 0.9930(5) 0.040 Uani 1 1 d . . . C91 C 0.7649(3) 0.7931(8) 1.3610(7) 0.055 Uani 1 1 d . . . H91 H 0.7468 0.7846 1.3793 0.066 Uiso 1 1 calc R . . C151 C 0.7811(3) 0.2013(7) 0.9937(6) 0.054 Uani 1 1 d . . . H15E H 0.7646 0.1747 0.9958 0.064 Uiso 1 1 calc R . . C138 C 0.9208(3) 0.3264(7) 0.8960(6) 0.050 Uani 1 1 d . . . H13G H 0.9259 0.3486 0.8624 0.060 Uiso 1 1 calc R . . C153 C 0.8051(3) 0.2948(7) 1.0190(6) 0.044 Uani 1 1 d . . . C108 C 0.7669(3) 1.1423(6) 0.7807(5) 0.039 Uani 1 1 d . . . C140 C 0.9337(4) 0.2489(9) 0.9673(8) 0.070 Uani 1 1 d . . . C152 C 0.7798(3) 0.2572(7) 1.0179(6) 0.048 Uani 1 1 d . . . H15F H 0.7618 0.2705 1.0339 0.058 Uiso 1 1 calc R . . C83 C 0.8957(4) 0.8992(10) 1.4350(9) 0.076 Uani 1 1 d . . . H83 H 0.8875 0.9290 1.4590 0.091 Uiso 1 1 calc R . . C101 C 0.8738(4) 1.2759(9) 0.7690(8) 0.067 Uani 1 1 d . . . H10D H 0.8922 1.2928 0.7849 0.081 Uiso 1 1 calc R . . N11 N 0.86871(18) 0.7045(4) 0.7919(4) 0.028 Uani 1 1 d . . . N7 N 0.87808(18) 0.7466(4) 0.9572(4) 0.025 Uani 1 1 d . . . N10 N 0.85722(19) 0.8039(4) 0.7481(4) 0.027 Uani 1 1 d . . . N9 N 0.86795(19) 0.8088(4) 0.8537(4) 0.029 Uani 1 1 d . . . Cl2 Cl 0.9706(2) 1.1490(5) 0.8045(4) 0.148 Uani 1 1 d . . . C144 C 0.9004(4) 0.2241(10) 1.0426(8) 0.076 Uani 1 1 d . . . H14A H 0.8812 0.2288 1.0580 0.091 Uiso 1 1 calc R . . C141 C 0.9550(8) 0.2084(18) 1.0029(14) 0.127 Uani 1 1 d . . . H14B H 0.9748 0.2034 0.9905 0.153 Uiso 1 1 calc R . . C142 C 0.9480(7) 0.1816(16) 1.0470(14) 0.115 Uani 1 1 d . . . H14C H 0.9629 0.1556 1.0645 0.138 Uiso 1 1 calc R . . C143 C 0.9218(7) 0.1838(17) 1.0744(15) 0.124 Uani 1 1 d . . . H14D H 0.9180 0.1623 1.1092 0.149 Uiso 1 1 calc R . . C27 C 0.9423(2) 0.9559(4) 0.8219(5) 0.061 Uani 1 1 d G . . C28 C 0.92620(19) 1.0015(5) 0.8467(5) 0.061 Uani 1 1 d G . . H28 H 0.9089 0.9925 0.8671 0.073 Uiso 1 1 calc R . . C29 C 0.9355(2) 1.0604(4) 0.8415(5) 0.061 Uani 1 1 d G . . H29 H 0.9245 1.0916 0.8584 0.073 Uiso 1 1 calc R . . C30 C 0.9608(2) 1.0736(4) 0.8116(5) 0.061 Uani 1 1 d G . . C31 C 0.97696(19) 1.0280(5) 0.7869(4) 0.061 Uani 1 1 d G . . H31 H 0.9943 1.0370 0.7665 0.073 Uiso 1 1 calc R . . C32 C 0.9677(2) 0.9691(4) 0.7921(5) 0.061 Uani 1 1 d G . . H32 H 0.9787 0.9379 0.7752 0.073 Uiso 1 1 calc R . . C8 C 0.9534(4) 0.9121(10) 0.9413(8) 0.072 Uani 1 1 d . . . H8 H 0.9568 0.9538 0.9386 0.086 Uiso 1 1 calc R . . C1A C 0.9437(4) 0.5852(10) 0.2130(7) 0.143 Uani 1 1 d G . . C2A C 0.9465(5) 0.5467(8) 0.2612(9) 0.109 Uani 1 1 d G . . H2A H 0.9355 0.5103 0.2603 0.131 Uiso 1 1 calc R . . C3A C 0.9654(5) 0.5614(9) 0.3105(8) 0.133 Uani 1 1 d G . . H3A H 0.9673 0.5351 0.3435 0.160 Uiso 1 1 calc R . . C4A C 0.9814(4) 0.6146(10) 0.3117(7) 0.127 Uani 1 1 d G . . H4A H 0.9943 0.6247 0.3455 0.153 Uiso 1 1 calc R . . C5A C 0.9786(4) 0.6532(8) 0.2635(8) 0.103 Uani 1 1 d G . . H5A H 0.9896 0.6895 0.2644 0.124 Uiso 1 1 calc R . . C6A C 0.9597(4) 0.6385(9) 0.2142(7) 0.100 Uani 1 1 d G . . H6A H 0.9578 0.6648 0.1812 0.120 Uiso 1 1 calc R . . C7A C 0.9228(6) 0.5681(14) 0.1578(12) 0.104 Uani 1 1 d . . . H7AC H 0.9232 0.5999 0.1282 0.156 Uiso 1 1 calc R . . H7AA H 0.9022 0.5627 0.1694 0.156 Uiso 1 1 calc R . . H7AB H 0.9299 0.5308 0.1410 0.156 Uiso 1 1 calc R . . C1B C 0.93901(19) 0.3718(4) 0.7213(3) 0.050 Uani 1 1 d G . . C2B C 0.9298(2) 0.3569(3) 0.6632(4) 0.050 Uani 1 1 d G . . H2B H 0.9369 0.3212 0.6462 0.060 Uiso 1 1 calc R . . C3B C 0.9102(2) 0.3941(4) 0.6300(3) 0.050 Uani 1 1 d G . . H3B H 0.9039 0.3839 0.5903 0.060 Uiso 1 1 calc R . . C4B C 0.89984(19) 0.4463(4) 0.6548(3) 0.050 Uani 1 1 d G . . H4B H 0.8865 0.4717 0.6320 0.060 Uiso 1 1 calc R . . C5B C 0.9091(2) 0.4612(3) 0.7128(4) 0.050 Uani 1 1 d G . . H5B H 0.9020 0.4968 0.7298 0.060 Uiso 1 1 calc R . . C6B C 0.9286(2) 0.4239(4) 0.7461(3) 0.050 Uani 1 1 d G . . H6B H 0.9349 0.4341 0.7858 0.060 Uiso 1 1 calc R . . C7B C 0.9601(3) 0.3248(7) 0.7473(6) 0.050 Uani 1 1 d . . . H7BB H 0.9664 0.3352 0.7883 0.075 Uiso 1 1 calc R . . H7BC H 0.9779 0.3225 0.7241 0.075 Uiso 1 1 calc R . . H7BA H 0.9499 0.2861 0.7463 0.075 Uiso 1 1 calc R . . C1C C 0.8770(2) 0.0315(4) 0.1262(3) 0.050 Uani 1 1 d G . . C2C C 0.8965(2) -0.0130(4) 0.1096(3) 0.050 Uani 1 1 d G . . H2C H 0.9029 -0.0432 0.1371 0.060 Uiso 1 1 calc R . . C3C C 0.90642(19) -0.0134(4) 0.0528(4) 0.050 Uani 1 1 d G . . H3C H 0.9197 -0.0438 0.0415 0.060 Uiso 1 1 calc R . . C4C C 0.8969(2) 0.0308(4) 0.0126(3) 0.050 Uani 1 1 d G . . H4C H 0.9037 0.0305 -0.0262 0.060 Uiso 1 1 calc R . . C5C C 0.8775(2) 0.0753(4) 0.0292(3) 0.050 Uani 1 1 d G . . H5C H 0.8710 0.1055 0.0017 0.060 Uiso 1 1 calc R . . C6C C 0.86754(19) 0.0756(4) 0.0860(4) 0.050 Uani 1 1 d G . . H6C H 0.8543 0.1061 0.0973 0.060 Uiso 1 1 calc R . . C7C C 0.8610(3) 0.0163(7) 0.1737(6) 0.050 Uani 1 1 d . . . H7CB H 0.8476 0.0492 0.1826 0.075 Uiso 1 1 calc R . . H7CC H 0.8750 0.0085 0.2083 0.075 Uiso 1 1 calc R . . H7CA H 0.8491 -0.0196 0.1642 0.075 Uiso 1 1 calc R . . O1A O 0.7099(2) 0.8730(5) 0.1872(4) 0.050 Uani 1 1 d . . . H1A H 0.7242 0.8528 0.2031 0.075 Uiso 1 1 calc R . . C8A C 0.6984(3) 0.8443(7) 0.1359(6) 0.050 Uani 1 1 d . . . H8AC H 0.6958 0.8732 0.1036 0.075 Uiso 1 1 calc R . . H8AB H 0.6788 0.8264 0.1430 0.075 Uiso 1 1 calc R . . H8AA H 0.7123 0.8129 0.1253 0.075 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Y1 0.025 0.025 0.025 0.000 0.002 0.000 Y2 0.024 0.024 0.024 0.000 0.002 0.000 Cl7 0.045 0.045 0.045 0.000 0.003 0.000 Cl8 0.050 0.050 0.050 0.000 0.004 0.000 Cl1 0.055 0.055 0.055 0.000 0.004 0.000 Cl5 0.060 0.060 0.060 0.000 0.004 0.000 Cl4 0.059 0.059 0.059 0.000 0.004 0.000 Cl6 0.067 0.067 0.067 0.000 0.005 0.000 Cl3 0.062 0.062 0.062 0.000 0.004 0.000 N8 0.025 0.025 0.025 0.000 0.002 0.000 O6 0.032 0.032 0.032 0.000 0.002 0.000 N12 0.024 0.024 0.024 0.000 0.002 0.000 C62 0.029 0.029 0.029 0.000 0.002 0.000 C46 0.023 0.023 0.023 0.000 0.002 0.000 C51 0.027 0.027 0.027 0.000 0.002 0.000 N13 0.026 0.026 0.026 0.000 0.002 0.000 C70 0.026 0.026 0.026 0.000 0.002 0.000 C54 0.025 0.025 0.025 0.000 0.002 0.000 N16 0.027 0.027 0.027 0.000 0.002 0.000 O2 0.038 0.038 0.038 0.000 0.003 0.000 O3 0.031 0.031 0.031 0.000 0.002 0.000 O5 0.034 0.034 0.034 0.000 0.002 0.000 C167 0.027 0.027 0.027 0.000 0.002 0.000 C67 0.030 0.030 0.030 0.000 0.002 0.000 N6 0.026 0.026 0.026 0.000 0.002 0.000 O4 0.034 0.034 0.034 0.000 0.002 0.000 C53 0.025 0.025 0.025 0.000 0.002 0.000 C68 0.028 0.028 0.028 0.000 0.002 0.000 C69 0.023 0.023 0.023 0.000 0.002 0.000 C158 0.031 0.031 0.031 0.000 0.002 0.000 C73 0.028 0.028 0.028 0.000 0.002 0.000 O8 0.036 0.036 0.036 0.000 0.003 0.000 C45 0.025 0.025 0.025 0.000 0.002 0.000 O1 0.037 0.037 0.037 0.000 0.003 0.000 O7 0.036 0.036 0.036 0.000 0.003 0.000 N3 0.035 0.035 0.035 0.000 0.002 0.000 C75 0.025 0.025 0.025 0.000 0.002 0.000 N5 0.027 0.027 0.027 0.000 0.002 0.000 C60 0.024 0.024 0.024 0.000 0.002 0.000 C173 0.033 0.033 0.033 0.000 0.002 0.000 C126 0.035 0.035 0.035 0.000 0.002 0.000 N1 0.028 0.028 0.028 0.000 0.002 0.000 C166 0.030 0.030 0.030 0.000 0.002 0.000 C4 0.028 0.028 0.028 0.000 0.002 0.000 N14 0.026 0.026 0.026 0.000 0.002 0.000 C61 0.022 0.022 0.022 0.000 0.002 0.000 C19 0.032 0.032 0.032 0.000 0.002 0.000 C76 0.024 0.024 0.024 0.000 0.002 0.000 C177 0.030 0.030 0.030 0.000 0.002 0.000 N4 0.024 0.024 0.024 0.000 0.002 0.000 C3 0.035 0.035 0.035 0.000 0.002 0.000 C77 0.035 0.035 0.035 0.000 0.003 0.000 C198 0.041 0.041 0.041 0.000 0.003 0.000 C47 0.030 0.030 0.030 0.000 0.002 0.000 C174 0.034 0.034 0.034 0.000 0.002 0.000 C168 0.035 0.035 0.035 0.000 0.002 0.000 N15 0.030 0.030 0.030 0.000 0.002 0.000 C169 0.037 0.037 0.037 0.000 0.003 0.000 C172 0.024 0.024 0.024 0.000 0.002 0.000 C176 0.027 0.027 0.027 0.000 0.002 0.000 C74 0.029 0.029 0.029 0.000 0.002 0.000 C161 0.029 0.029 0.029 0.000 0.002 0.000 C59 0.030 0.030 0.030 0.000 0.002 0.000 C185 0.042 0.042 0.042 0.000 0.003 0.000 C52 0.024 0.024 0.024 0.000 0.002 0.000 C164 0.035 0.035 0.035 0.000 0.003 0.000 C50 0.027 0.027 0.027 0.000 0.002 0.000 C182 0.036 0.036 0.036 0.000 0.003 0.000 C49 0.028 0.028 0.028 0.000 0.002 0.000 C57 0.028 0.028 0.028 0.000 0.002 0.000 C159 0.031 0.031 0.031 0.000 0.002 0.000 C71 0.031 0.031 0.031 0.000 0.002 0.000 C170 0.028 0.028 0.028 0.000 0.002 0.000 C63 0.029 0.029 0.029 0.000 0.002 0.000 C78 0.040 0.040 0.040 0.000 0.003 0.000 C157 0.026 0.026 0.026 0.000 0.002 0.000 C96 0.033 0.033 0.033 0.000 0.002 0.000 C86 0.034 0.034 0.034 0.000 0.002 0.000 C48 0.029 0.029 0.029 0.000 0.002 0.000 C18 0.038 0.038 0.038 0.000 0.003 0.000 C171 0.028 0.028 0.028 0.000 0.002 0.000 C97 0.036 0.036 0.036 0.000 0.003 0.000 C162 0.029 0.029 0.029 0.000 0.002 0.000 N2 0.033 0.033 0.033 0.000 0.002 0.000 C55 0.029 0.029 0.029 0.000 0.002 0.000 C165 0.028 0.028 0.028 0.000 0.002 0.000 C190 0.031 0.031 0.031 0.000 0.002 0.000 C56 0.028 0.028 0.028 0.000 0.002 0.000 C66 0.032 0.032 0.032 0.000 0.002 0.000 C163 0.032 0.032 0.032 0.000 0.002 0.000 C117 0.035 0.035 0.035 0.000 0.002 0.000 C118 0.038 0.038 0.038 0.000 0.003 0.000 C39 0.029 0.029 0.029 0.000 0.002 0.000 C128 0.038 0.038 0.038 0.000 0.003 0.000 C22 0.038 0.038 0.038 0.000 0.003 0.000 C95 0.034 0.034 0.034 0.000 0.002 0.000 C127 0.032 0.032 0.032 0.000 0.002 0.000 C194 0.035 0.035 0.035 0.000 0.002 0.000 C195 0.032 0.032 0.032 0.000 0.002 0.000 C65 0.029 0.029 0.029 0.000 0.002 0.000 C160 0.029 0.029 0.029 0.000 0.002 0.000 C135 0.040 0.040 0.040 0.000 0.003 0.000 C178 0.037 0.037 0.037 0.000 0.003 0.000 C200 0.029 0.029 0.029 0.000 0.002 0.000 C58 0.028 0.028 0.028 0.000 0.002 0.000 C20 0.030 0.030 0.030 0.000 0.002 0.000 C119 0.041 0.041 0.041 0.000 0.003 0.000 C72 0.031 0.031 0.031 0.000 0.002 0.000 C6 0.035 0.035 0.035 0.000 0.002 0.000 C64 0.032 0.032 0.032 0.000 0.002 0.000 C133 0.046 0.046 0.046 0.000 0.003 0.000 C148 0.035 0.035 0.035 0.000 0.002 0.000 C191 0.039 0.039 0.039 0.000 0.003 0.000 C13 0.047 0.047 0.047 0.000 0.003 0.000 C196 0.035 0.035 0.035 0.000 0.003 0.000 C155 0.039 0.039 0.039 0.000 0.003 0.000 C116 0.034 0.034 0.034 0.000 0.002 0.000 C189 0.031 0.031 0.031 0.000 0.002 0.000 C115 0.039 0.039 0.039 0.000 0.003 0.000 C15 0.038 0.038 0.038 0.000 0.003 0.000 C16 0.039 0.039 0.039 0.000 0.003 0.000 C17 0.047 0.047 0.047 0.000 0.003 0.000 C103 0.055 0.055 0.055 0.000 0.004 0.000 C2 0.036 0.036 0.036 0.000 0.003 0.000 C113 0.039 0.039 0.039 0.000 0.003 0.000 C183 0.035 0.035 0.035 0.000 0.002 0.000 C137 0.040 0.040 0.040 0.000 0.003 0.000 C187 0.045 0.045 0.045 0.000 0.003 0.000 C40 0.043 0.043 0.043 0.000 0.003 0.000 C107 0.035 0.035 0.035 0.000 0.002 0.000 C192 0.035 0.035 0.035 0.000 0.002 0.000 C9 0.041 0.041 0.041 0.000 0.003 0.000 C146 0.042 0.042 0.042 0.000 0.003 0.000 C99 0.051 0.051 0.051 0.000 0.004 0.000 C33 0.045 0.045 0.045 0.000 0.003 0.000 C186 0.048 0.048 0.048 0.000 0.003 0.000 C124 0.042 0.042 0.042 0.000 0.003 0.000 C85 0.043 0.043 0.043 0.000 0.003 0.000 C156 0.034 0.034 0.034 0.000 0.002 0.000 C89 0.040 0.040 0.040 0.000 0.003 0.000 C104 0.047 0.047 0.047 0.000 0.003 0.000 C181 0.039 0.039 0.039 0.000 0.003 0.000 C180 0.046 0.046 0.046 0.000 0.003 0.000 C110 0.057 0.057 0.057 0.000 0.004 0.000 C129 0.040 0.040 0.040 0.000 0.003 0.000 C93 0.040 0.040 0.040 0.000 0.003 0.000 C106 0.036 0.036 0.036 0.000 0.003 0.000 C120 0.041 0.041 0.041 0.000 0.003 0.000 C38 0.051 0.051 0.051 0.000 0.004 0.000 C175 0.027 0.027 0.027 0.000 0.002 0.000 C188 0.041 0.041 0.041 0.000 0.003 0.000 C43 0.044 0.044 0.044 0.000 0.003 0.000 C105 0.037 0.037 0.037 0.000 0.003 0.000 C1 0.027 0.027 0.027 0.000 0.002 0.000 C109 0.042 0.042 0.042 0.000 0.003 0.000 C136 0.034 0.034 0.034 0.000 0.002 0.000 C94 0.038 0.038 0.038 0.000 0.003 0.000 C149 0.045 0.045 0.045 0.000 0.003 0.000 C130 0.056 0.056 0.056 0.000 0.004 0.000 C92 0.043 0.043 0.043 0.000 0.003 0.000 C14 0.036 0.036 0.036 0.000 0.003 0.000 C44 0.040 0.040 0.040 0.000 0.003 0.000 C5 0.035 0.035 0.035 0.000 0.002 0.000 C21 0.040 0.040 0.040 0.000 0.003 0.000 C179 0.040 0.040 0.040 0.000 0.003 0.000 C25 0.049 0.049 0.049 0.000 0.004 0.000 C123 0.053 0.053 0.053 0.000 0.004 0.000 C11 0.042 0.042 0.042 0.000 0.003 0.000 C34 0.050 0.050 0.050 0.000 0.004 0.000 C100 0.047 0.047 0.047 0.000 0.003 0.000 C125 0.041 0.041 0.041 0.000 0.003 0.000 C98 0.041 0.041 0.041 0.000 0.003 0.000 C193 0.035 0.035 0.035 0.000 0.003 0.000 C23 0.043 0.043 0.043 0.000 0.003 0.000 C154 0.045 0.045 0.045 0.000 0.003 0.000 C111 0.057 0.057 0.057 0.000 0.004 0.000 C184 0.040 0.040 0.040 0.000 0.003 0.000 C41 0.045 0.045 0.045 0.000 0.003 0.000 C112 0.054 0.054 0.054 0.000 0.004 0.000 C122 0.053 0.053 0.053 0.000 0.004 0.000 C10 0.046 0.046 0.046 0.000 0.003 0.000 C199 0.036 0.036 0.036 0.000 0.003 0.000 C12 0.049 0.049 0.049 0.000 0.003 0.000 C79 0.050 0.050 0.050 0.000 0.004 0.000 C26 0.047 0.047 0.047 0.000 0.003 0.000 C145 0.065 0.065 0.065 0.000 0.005 0.000 C197 0.044 0.044 0.044 0.000 0.003 0.000 C134 0.049 0.049 0.049 0.000 0.003 0.000 C7 0.057 0.057 0.057 0.000 0.004 0.000 C84 0.058 0.058 0.058 0.000 0.004 0.000 C42 0.051 0.051 0.051 0.000 0.004 0.000 C114 0.051 0.051 0.051 0.000 0.004 0.000 C139 0.070 0.070 0.070 0.000 0.005 0.000 C80 0.053 0.053 0.053 0.000 0.004 0.000 C35 0.059 0.059 0.059 0.000 0.004 0.000 C88 0.034 0.034 0.034 0.000 0.002 0.000 C150 0.050 0.050 0.050 0.000 0.004 0.000 C132 0.059 0.059 0.059 0.000 0.004 0.000 C87 0.034 0.034 0.034 0.000 0.002 0.000 C24 0.044 0.044 0.044 0.000 0.003 0.000 C90 0.053 0.053 0.053 0.000 0.004 0.000 C102 0.066 0.066 0.066 0.000 0.005 0.000 C37 0.048 0.048 0.048 0.000 0.003 0.000 C121 0.049 0.049 0.049 0.000 0.003 0.000 C131 0.066 0.066 0.066 0.000 0.005 0.000 C82 0.079 0.079 0.079 0.000 0.006 0.000 C81 0.072 0.072 0.072 0.000 0.005 0.000 C36 0.058 0.058 0.058 0.000 0.004 0.000 C147 0.040 0.040 0.040 0.000 0.003 0.000 C91 0.055 0.055 0.055 0.000 0.004 0.000 C151 0.054 0.054 0.054 0.000 0.004 0.000 C138 0.050 0.050 0.050 0.000 0.004 0.000 C153 0.044 0.044 0.044 0.000 0.003 0.000 C108 0.039 0.039 0.039 0.000 0.003 0.000 C140 0.070 0.070 0.070 0.000 0.005 0.000 C152 0.048 0.048 0.048 0.000 0.003 0.000 C83 0.076 0.076 0.076 0.000 0.005 0.000 C101 0.067 0.067 0.067 0.000 0.005 0.000 N11 0.028 0.028 0.028 0.000 0.002 0.000 N7 0.025 0.025 0.025 0.000 0.002 0.000 N10 0.027 0.027 0.027 0.000 0.002 0.000 N9 0.029 0.029 0.029 0.000 0.002 0.000 Cl2 0.148 0.148 0.148 0.000 0.010 0.000 C144 0.076 0.076 0.076 0.000 0.005 0.000 C141 0.127 0.127 0.127 0.000 0.009 0.000 C142 0.115 0.115 0.115 0.000 0.008 0.000 C143 0.124 0.124 0.124 0.000 0.009 0.000 C27 0.061 0.061 0.061 0.000 0.004 0.000 C28 0.061 0.061 0.061 0.000 0.004 0.000 C29 0.061 0.061 0.061 0.000 0.004 0.000 C30 0.061 0.061 0.061 0.000 0.004 0.000 C31 0.061 0.061 0.061 0.000 0.004 0.000 C32 0.061 0.061 0.061 0.000 0.004 0.000 C8 0.072 0.072 0.072 0.000 0.005 0.000 C1A 0.143 0.143 0.143 0.000 0.010 0.000 C2A 0.109 0.109 0.109 0.000 0.008 0.000 C3A 0.133 0.133 0.133 0.000 0.009 0.000 C4A 0.127 0.127 0.127 0.000 0.009 0.000 C5A 0.103 0.103 0.103 0.000 0.007 0.000 C6A 0.100 0.100 0.100 0.000 0.007 0.000 C7A 0.104 0.104 0.104 0.000 0.007 0.000 C1B 0.050 0.050 0.050 0.000 0.004 0.000 C2B 0.050 0.050 0.050 0.000 0.004 0.000 C3B 0.050 0.050 0.050 0.000 0.004 0.000 C4B 0.050 0.050 0.050 0.000 0.004 0.000 C5B 0.050 0.050 0.050 0.000 0.004 0.000 C6B 0.050 0.050 0.050 0.000 0.004 0.000 C7B 0.050 0.050 0.050 0.000 0.004 0.000 C1C 0.050 0.050 0.050 0.000 0.004 0.000 C2C 0.050 0.050 0.050 0.000 0.004 0.000 C3C 0.050 0.050 0.050 0.000 0.004 0.000 C4C 0.050 0.050 0.050 0.000 0.004 0.000 C5C 0.050 0.050 0.050 0.000 0.004 0.000 C6C 0.050 0.050 0.050 0.000 0.004 0.000 C7C 0.050 0.050 0.050 0.000 0.004 0.000 O1A 0.050 0.050 0.050 0.000 0.004 0.000 C8A 0.050 0.050 0.050 0.000 0.004 0.000 _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 Y1 N15 2.342(9) . ? Y1 N13 2.345(8) . ? Y1 N14 2.360(9) . ? Y1 N16 2.383(9) . ? Y1 N11 2.751(8) . ? Y1 N5 2.761(9) . ? Y1 N7 2.799(8) . ? Y1 N9 2.815(9) . ? Y1 Y2 3.7058(11) . ? Y2 N1 2.362(9) . ? Y2 N3 2.393(10) . ? Y2 N4 2.400(8) . ? Y2 N2 2.406(10) . ? Y2 N9 2.548(9) . ? Y2 N11 2.558(9) . ? Y2 N5 2.570(9) . ? Y2 N7 2.593(8) . ? Cl7 C192 1.720(12) . ? Cl8 C198 1.735(14) . ? Cl1 C24 1.776(13) . ? Cl5 C180 1.729(15) . ? Cl4 C42 1.748(16) . ? Cl6 C186 1.733(15) . ? Cl3 C36 1.730(16) . ? N8 C52 1.316(14) . ? N8 C53 1.326(14) . ? O6 C57 1.384(14) . ? O6 C116 1.422(14) . ? N12 C69 1.335(13) . ? N12 C68 1.348(15) . ? C62 C63 1.371(15) . ? C62 C67 1.390(17) . ? C62 C61 1.435(15) . ? C46 C47 1.376(14) . ? C46 C45 1.424(15) . ? C46 C51 1.432(16) . ? C51 C50 1.405(16) . ? C51 C52 1.452(14) . ? N13 C160 1.386(15) . ? N13 C157 1.393(14) . ? C70 C75 1.351(15) . ? C70 C71 1.425(16) . ? C70 C69 1.442(15) . ? C54 C55 1.320(16) . ? C54 C59 1.407(16) . ? C54 C53 1.474(15) . ? N16 C172 1.346(14) . ? N16 C175 1.375(14) . ? O2 C73 1.346(14) . ? O2 C156 1.417(15) . ? O3 C48 1.375(13) . ? O3 C77 1.390(14) . ? O5 C56 1.390(14) . ? O5 C97 1.408(15) . ? C167 C168 1.380(16) . ? C167 N15 1.397(15) . ? C167 C166 1.449(17) . ? C67 C66 1.390(17) . ? C67 C68 1.479(15) . ? N6 C76 1.325(14) . ? N6 C45 1.358(15) . ? O4 C49 1.380(14) . ? O4 C96 1.389(14) . ? C53 N9 1.404(15) . ? C68 N11 1.350(15) . ? C69 N5 1.386(14) . ? C158 C159 1.376(17) . ? C158 C157 1.451(15) . ? C73 C74 1.378(16) . ? C73 C72 1.439(15) . ? O8 C65 1.360(14) . ? O8 C136 1.397(14) . ? C45 N7 1.367(14) . ? O1 C72 1.360(15) . ? O1 C137 1.361(16) . ? O7 C64 1.378(14) . ? O7 C117 1.385(15) . ? N3 C14 1.370(16) . ? N3 C11 1.415(18) . ? C75 C74 1.408(16) . ? C75 C76 1.434(15) . ? N5 C76 1.402(14) . ? C60 N10 1.316(14) . ? C60 N9 1.383(14) . ? C60 C59 1.434(16) . ? C173 C174 1.384(17) . ? C173 C172 1.418(16) . ? C126 C117 1.368(18) . ? C126 C127 1.438(16) . ? C126 C125 1.462(17) . ? N1 C1 1.385(15) . ? N1 C4 1.398(14) . ? C166 C165 1.408(16) . ? C166 C183 1.489(16) . ? C4 C5 1.413(17) . ? C4 C3 1.462(17) . ? N14 C162 1.370(15) . ? N14 C165 1.373(14) . ? C61 N10 1.365(14) . ? C61 N11 1.392(14) . ? C19 N4 1.373(15) . ? C19 C18 1.403(17) . ? C19 C20 1.421(16) . ? C177 C178 1.373(16) . ? C177 C182 1.417(17) . ? C177 C161 1.479(16) . ? N4 C16 1.380(15) . ? C3 C2 1.371(18) . ? C77 C86 1.389(17) . ? C77 C78 1.400(18) . ? C198 C197 1.332(18) . ? C198 C199 1.438(18) . ? C47 C48 1.386(16) . ? C174 C175 1.402(17) . ? C168 C169 1.401(19) . ? N15 C170 1.410(15) . ? C169 C170 1.440(16) . ? C172 C171 1.423(14) . ? C176 C175 1.410(15) . ? C176 C157 1.424(16) . ? C176 C195 1.498(16) . ? C161 C160 1.389(16) . ? C161 C162 1.434(15) . ? C59 C58 1.411(16) . ? C185 C186 1.379(19) . ? C185 C184 1.408(19) . ? C52 N7 1.388(14) . ? C164 C163 1.342(17) . ? C164 C165 1.490(17) . ? C50 C49 1.380(15) . ? C182 C181 1.367(19) . ? C49 C48 1.406(17) . ? C57 C58 1.371(16) . ? C57 C56 1.442(15) . ? C159 C160 1.436(15) . ? C71 C72 1.362(17) . ? C170 C171 1.379(16) . ? C63 C64 1.388(16) . ? C78 C79 1.33(2) . ? C96 C87 1.348(17) . ? C96 C95 1.426(16) . ? C86 C85 1.443(18) . ? C86 C87 1.492(16) . ? C18 C17 1.36(2) . ? C171 C189 1.507(16) . ? C97 C106 1.369(18) . ? C97 C98 1.381(18) . ? C162 C163 1.441(16) . ? N2 C6 1.329(16) . ? N2 C9 1.371(17) . ? C55 C56 1.361(16) . ? C190 C189 1.368(16) . ? C190 C191 1.403(18) . ? C66 C65 1.399(16) . ? C117 C118 1.393(17) . ? C118 C119 1.397(18) . ? C39 C40 1.375(17) . ? C39 C44 1.390(18) . ? C39 C20 1.515(16) . ? C128 C129 1.392(18) . ? C128 C127 1.412(16) . ? C128 C133 1.427(18) . ? C22 C21 1.351(18) . ? C22 C23 1.397(19) . ? C95 C94 1.387(17) . ? C127 C136 1.424(17) . ? C194 C193 1.370(18) . ? C194 C189 1.432(16) . ? C195 C196 1.391(17) . ? C195 C200 1.396(15) . ? C65 C64 1.431(17) . ? C135 C134 1.373(19) . ? C135 C136 1.393(17) . ? C178 C179 1.373(19) . ? C200 C199 1.378(17) . ? C20 C1 1.415(16) . ? C119 C120 1.353(19) . ? C6 C5 1.424(18) . ? C6 C7 1.48(2) . ? C133 C134 1.38(2) . ? C133 C132 1.41(2) . ? C148 C153 1.389(18) . ? C148 C149 1.44(2) . ? C148 C147 1.476(18) . ? C191 C192 1.369(17) . ? C13 C12 1.38(2) . ? C13 C14 1.42(2) . ? C196 C197 1.402(19) . ? C155 C154 1.31(2) . ? C155 C156 1.425(17) . ? C116 C107 1.354(18) . ? C116 C115 1.373(18) . ? C115 C114 1.386(19) . ? C15 C14 1.381(19) . ? C15 C16 1.458(19) . ? C15 C33 1.504(17) . ? C16 C17 1.41(2) . ? C103 C104 1.33(2) . ? C103 C102 1.41(2) . ? C2 C1 1.424(16) . ? C113 C112 1.42(2) . ? C113 C114 1.44(2) . ? C113 C108 1.470(18) . ? C183 C184 1.365(18) . ? C183 C188 1.395(18) . ? C137 C146 1.379(19) . ? C137 C138 1.400(19) . ? C187 C186 1.38(2) . ? C187 C188 1.38(2) . ? C40 C41 1.35(2) . ? C107 C108 1.386(17) . ? C107 C106 1.500(17) . ? C192 C193 1.410(17) . ? C9 C10 1.430(19) . ? C9 C8 1.45(2) . ? C146 C145 1.41(2) . ? C146 C147 1.501(17) . ? C99 C98 1.33(2) . ? C99 C100 1.39(2) . ? C33 C38 1.37(2) . ? C33 C34 1.42(2) . ? C124 C123 1.37(2) . ? C124 C125 1.40(2) . ? C85 C84 1.41(2) . ? C85 C80 1.41(2) . ? C156 C147 1.317(19) . ? C89 C90 1.36(2) . ? C89 C88 1.385(18) . ? C104 C105 1.428(19) . ? C181 C180 1.381(18) . ? C180 C179 1.40(2) . ? C110 C109 1.36(2) . ? C110 C111 1.38(2) . ? C129 C130 1.34(2) . ? C93 C92 1.399(18) . ? C93 C94 1.405(18) . ? C93 C88 1.436(17) . ? C106 C105 1.428(18) . ? C120 C121 1.415(19) . ? C120 C125 1.431(18) . ? C38 C37 1.37(2) . ? C43 C42 1.35(2) . ? C43 C44 1.37(2) . ? C105 C100 1.418(18) . ? C109 C108 1.384(19) . ? C149 C150 1.35(2) . ? C130 C131 1.39(2) . ? C92 C91 1.31(2) . ? C5 C21 1.528(17) . ? C21 C26 1.38(2) . ? C25 C26 1.36(2) . ? C25 C24 1.37(2) . ? C123 C122 1.37(2) . ? C11 C10 1.35(2) . ? C11 C12 1.43(2) . ? C34 C35 1.39(2) . ? C100 C101 1.47(2) . ? C23 C24 1.35(2) . ? C154 C153 1.44(2) . ? C111 C112 1.31(2) . ? C41 C42 1.43(2) . ? C122 C121 1.41(2) . ? C10 C27 1.527(17) . ? C79 C80 1.45(2) . ? C145 C140 1.39(3) . ? C145 C144 1.42(3) . ? C7 C8 1.31(3) . ? C84 C83 1.36(3) . ? C139 C138 1.33(3) . ? C139 C140 1.41(3) . ? C80 C81 1.41(3) . ? C35 C36 1.40(2) . ? C88 C87 1.441(16) . ? C150 C151 1.38(2) . ? C132 C131 1.36(2) . ? C90 C91 1.44(2) . ? C102 C101 1.28(3) . ? C37 C36 1.45(2) . ? C82 C81 1.34(3) . ? C82 C83 1.38(3) . ? C151 C152 1.37(2) . ? C153 C152 1.41(2) . ? C140 C141 1.50(4) . ? Cl2 C30 1.753(14) . ? C144 C143 1.47(4) . ? C141 C142 1.22(4) . ? C142 C143 1.36(4) . ? C27 C28 1.3900 . ? C27 C32 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C1A C7A 1.55(3) . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C1B C7B 1.504(16) . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? C1C C7C 1.375(15) . ? C1C C2C 1.3900 . ? C1C C6C 1.3900 . ? C2C C3C 1.3900 . ? C3C C4C 1.3900 . ? C4C C5C 1.3900 . ? C5C C6C 1.3900 . ? O1A C8A 1.392(18) . ? 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 N15 Y1 N13 121.0(3) . . ? N15 Y1 N14 76.6(3) . . ? N13 Y1 N14 75.7(3) . . ? N15 Y1 N16 75.1(3) . . ? N13 Y1 N16 76.9(3) . . ? N14 Y1 N16 121.5(3) . . ? N15 Y1 N11 76.0(3) . . ? N13 Y1 N11 162.7(3) . . ? N14 Y1 N11 114.5(3) . . ? N16 Y1 N11 106.6(3) . . ? N15 Y1 N5 115.1(3) . . ? N13 Y1 N5 107.0(3) . . ? N14 Y1 N5 161.4(3) . . ? N16 Y1 N5 76.5(3) . . ? N11 Y1 N5 58.7(3) . . ? N15 Y1 N7 162.9(3) . . ? N13 Y1 N7 75.5(3) . . ? N14 Y1 N7 105.6(3) . . ? N16 Y1 N7 115.9(3) . . ? N11 Y1 N7 88.0(2) . . ? N5 Y1 N7 58.8(3) . . ? N15 Y1 N9 107.2(3) . . ? N13 Y1 N9 114.4(3) . . ? N14 Y1 N9 75.2(3) . . ? N16 Y1 N9 162.7(3) . . ? N11 Y1 N9 58.6(3) . . ? N5 Y1 N9 87.3(3) . . ? N7 Y1 N9 58.3(2) . . ? N15 Y1 Y2 119.4(2) . . ? N13 Y1 Y2 119.6(2) . . ? N14 Y1 Y2 118.4(2) . . ? N16 Y1 Y2 120.1(2) . . ? N11 Y1 Y2 43.63(18) . . ? N5 Y1 Y2 43.88(19) . . ? N7 Y1 Y2 44.32(16) . . ? N9 Y1 Y2 43.38(18) . . ? N1 Y2 N3 121.3(3) . . ? N1 Y2 N4 75.5(3) . . ? N3 Y2 N4 75.0(3) . . ? N1 Y2 N2 76.2(3) . . ? N3 Y2 N2 76.0(3) . . ? N4 Y2 N2 119.5(3) . . ? N1 Y2 N9 145.0(3) . . ? N3 Y2 N9 80.4(3) . . ? N4 Y2 N9 139.4(3) . . ? N2 Y2 N9 84.3(3) . . ? N1 Y2 N11 138.5(3) . . ? N3 Y2 N11 83.5(3) . . ? N4 Y2 N11 80.8(3) . . ? N2 Y2 N11 145.2(3) . . ? N9 Y2 N11 64.5(3) . . ? N1 Y2 N5 80.5(3) . . ? N3 Y2 N5 143.6(3) . . ? N4 Y2 N5 84.3(3) . . ? N2 Y2 N5 140.2(3) . . ? N9 Y2 N5 97.5(3) . . ? N11 Y2 N5 63.5(3) . . ? N1 Y2 N7 84.2(3) . . ? N3 Y2 N7 140.0(3) . . ? N4 Y2 N7 144.7(3) . . ? N2 Y2 N7 82.0(3) . . ? N9 Y2 N7 64.3(3) . . ? N11 Y2 N7 96.9(3) . . ? N5 Y2 N7 63.9(3) . . ? N1 Y2 Y1 119.5(2) . . ? N3 Y2 Y1 119.1(2) . . ? N4 Y2 Y1 119.3(2) . . ? N2 Y2 Y1 121.3(2) . . ? N9 Y2 Y1 49.4(2) . . ? N11 Y2 Y1 47.92(19) . . ? N5 Y2 Y1 48.12(19) . . ? N7 Y2 Y1 48.94(18) . . ? C52 N8 C53 122.7(9) . . ? C57 O6 C116 115.3(8) . . ? C69 N12 C68 121.3(9) . . ? C63 C62 C67 120.2(11) . . ? C63 C62 C61 134.1(11) . . ? C67 C62 C61 105.7(9) . . ? C47 C46 C45 137.1(11) . . ? C47 C46 C51 118.2(10) . . ? C45 C46 C51 104.6(9) . . ? C50 C51 C46 122.3(9) . . ? C50 C51 C52 131.0(10) . . ? C46 C51 C52 106.6(9) . . ? C160 N13 C157 104.4(8) . . ? C160 N13 Y1 127.3(7) . . ? C157 N13 Y1 125.8(7) . . ? C75 C70 C71 120.7(10) . . ? C75 C70 C69 106.6(9) . . ? C71 C70 C69 132.6(9) . . ? C55 C54 C59 123.5(10) . . ? C55 C54 C53 132.5(9) . . ? C59 C54 C53 103.7(9) . . ? C172 N16 C175 105.3(9) . . ? C172 N16 Y1 125.4(7) . . ? C175 N16 Y1 125.3(7) . . ? C73 O2 C156 117.7(9) . . ? C48 O3 C77 117.8(9) . . ? C56 O5 C97 117.3(8) . . ? C168 C167 N15 114.4(10) . . ? C168 C167 C166 121.9(10) . . ? N15 C167 C166 123.5(9) . . ? C66 C67 C62 122.3(10) . . ? C66 C67 C68 131.2(11) . . ? C62 C67 C68 106.2(10) . . ? C76 N6 C45 122.8(9) . . ? C49 O4 C96 115.6(9) . . ? N8 C53 N9 126.9(10) . . ? N8 C53 C54 121.5(10) . . ? N9 C53 C54 111.5(8) . . ? N12 C68 N11 127.5(9) . . ? N12 C68 C67 122.2(10) . . ? N11 C68 C67 110.3(10) . . ? N12 C69 N5 126.3(10) . . ? N12 C69 C70 122.8(10) . . ? N5 C69 C70 110.8(8) . . ? C159 C158 C157 106.4(10) . . ? O2 C73 C74 118.2(9) . . ? O2 C73 C72 121.4(10) . . ? C74 C73 C72 120.3(10) . . ? C65 O8 C136 112.3(9) . . ? N6 C45 N7 126.8(9) . . ? N6 C45 C46 120.0(10) . . ? N7 C45 C46 112.8(9) . . ? C72 O1 C137 119.9(9) . . ? C64 O7 C117 118.6(9) . . ? C14 N3 C11 107.0(10) . . ? C14 N3 Y2 125.3(8) . . ? C11 N3 Y2 123.6(8) . . ? C70 C75 C74 121.9(10) . . ? C70 C75 C76 108.2(10) . . ? C74 C75 C76 129.6(10) . . ? C69 N5 C76 104.9(8) . . ? C69 N5 Y2 118.9(6) . . ? C76 N5 Y2 120.2(6) . . ? C69 N5 Y1 112.3(6) . . ? C76 N5 Y1 111.9(6) . . ? Y2 N5 Y1 88.0(3) . . ? N10 C60 N9 126.3(9) . . ? N10 C60 C59 122.3(10) . . ? N9 C60 C59 111.1(9) . . ? C174 C173 C172 105.0(10) . . ? C117 C126 C127 119.8(10) . . ? C117 C126 C125 118.4(11) . . ? C127 C126 C125 121.6(11) . . ? C1 N1 C4 104.4(9) . . ? C1 N1 Y2 127.7(7) . . ? C4 N1 Y2 123.8(7) . . ? C165 C166 C167 125.8(10) . . ? C165 C166 C183 118.0(10) . . ? C167 C166 C183 115.8(10) . . ? N1 C4 C5 125.6(10) . . ? N1 C4 C3 109.6(10) . . ? C5 C4 C3 124.4(10) . . ? C162 N14 C165 105.4(9) . . ? C162 N14 Y1 125.8(7) . . ? C165 N14 Y1 126.6(7) . . ? N10 C61 N11 127.8(9) . . ? N10 C61 C62 120.6(9) . . ? N11 C61 C62 111.6(9) . . ? N4 C19 C18 111.1(10) . . ? N4 C19 C20 126.0(10) . . ? C18 C19 C20 122.9(11) . . ? N6 C76 N5 126.0(9) . . ? N6 C76 C75 124.1(10) . . ? N5 C76 C75 109.6(9) . . ? C178 C177 C182 117.5(11) . . ? C178 C177 C161 122.5(10) . . ? C182 C177 C161 120.0(9) . . ? C19 N4 C16 103.9(9) . . ? C19 N4 Y2 127.3(7) . . ? C16 N4 Y2 127.4(8) . . ? C2 C3 C4 106.8(10) . . ? C86 C77 O3 119.2(10) . . ? C86 C77 C78 121.1(11) . . ? O3 C77 C78 119.4(11) . . ? C197 C198 C199 121.7(12) . . ? C197 C198 Cl8 120.4(10) . . ? C199 C198 Cl8 117.9(9) . . ? C46 C47 C48 120.4(11) . . ? C173 C174 C175 107.1(11) . . ? C167 C168 C169 105.3(11) . . ? C167 N15 C170 103.1(8) . . ? C167 N15 Y1 127.6(7) . . ? C170 N15 Y1 126.9(7) . . ? C168 C169 C170 107.5(11) . . ? N16 C172 C173 112.0(9) . . ? N16 C172 C171 125.0(10) . . ? C173 C172 C171 122.5(10) . . ? C175 C176 C157 125.8(10) . . ? C175 C176 C195 117.6(10) . . ? C157 C176 C195 116.6(9) . . ? C73 C74 C75 118.0(10) . . ? C160 C161 C162 124.2(10) . . ? C160 C161 C177 120.1(9) . . ? C162 C161 C177 115.2(10) . . ? C54 C59 C58 118.5(10) . . ? C54 C59 C60 108.5(10) . . ? C58 C59 C60 132.9(10) . . ? C186 C185 C184 118.2(12) . . ? N8 C52 N7 127.5(8) . . ? N8 C52 C51 122.9(10) . . ? N7 C52 C51 109.4(9) . . ? C163 C164 C165 104.6(11) . . ? C49 C50 C51 116.9(10) . . ? C181 C182 C177 120.4(10) . . ? C50 C49 O4 117.5(10) . . ? C50 C49 C48 121.7(10) . . ? O4 C49 C48 120.5(9) . . ? C58 C57 O6 117.4(9) . . ? C58 C57 C56 120.7(10) . . ? O6 C57 C56 121.8(10) . . ? C158 C159 C160 106.5(10) . . ? C72 C71 C70 118.5(10) . . ? C171 C170 N15 124.6(9) . . ? C171 C170 C169 125.5(11) . . ? N15 C170 C169 109.7(10) . . ? C62 C63 C64 120.0(11) . . ? C79 C78 C77 121.2(13) . . ? N13 C157 C176 125.8(9) . . ? N13 C157 C158 110.8(9) . . ? C176 C157 C158 123.0(10) . . ? C87 C96 O4 120.1(10) . . ? C87 C96 C95 123.7(10) . . ? O4 C96 C95 116.2(10) . . ? C77 C86 C85 119.6(11) . . ? C77 C86 C87 116.7(10) . . ? C85 C86 C87 123.5(11) . . ? O3 C48 C47 116.1(10) . . ? O3 C48 C49 123.0(10) . . ? C47 C48 C49 120.4(10) . . ? C17 C18 C19 107.1(12) . . ? C170 C171 C172 126.0(10) . . ? C170 C171 C189 117.8(9) . . ? C172 C171 C189 116.0(10) . . ? C106 C97 C98 122.6(12) . . ? C106 C97 O5 118.7(10) . . ? C98 C97 O5 118.2(11) . . ? N14 C162 C161 126.4(10) . . ? N14 C162 C163 110.5(9) . . ? C161 C162 C163 122.9(10) . . ? C6 N2 C9 106.8(10) . . ? C6 N2 Y2 124.7(8) . . ? C9 N2 Y2 127.9(8) . . ? C54 C55 C56 119.7(10) . . ? N14 C165 C166 125.9(10) . . ? N14 C165 C164 110.5(9) . . ? C166 C165 C164 123.3(10) . . ? C189 C190 C191 120.3(10) . . ? C55 C56 O5 120.0(9) . . ? C55 C56 C57 119.5(10) . . ? O5 C56 C57 120.2(9) . . ? C67 C66 C65 117.5(11) . . ? C164 C163 C162 108.7(11) . . ? C126 C117 O7 119.0(10) . . ? C126 C117 C118 122.1(11) . . ? O7 C117 C118 118.7(11) . . ? C117 C118 C119 119.8(12) . . ? C40 C39 C44 119.1(11) . . ? C40 C39 C20 119.4(10) . . ? C44 C39 C20 121.5(10) . . ? C129 C128 C127 121.3(11) . . ? C129 C128 C133 118.1(11) . . ? C127 C128 C133 120.4(11) . . ? C21 C22 C23 118.3(12) . . ? C94 C95 C96 117.0(11) . . ? C128 C127 C136 116.5(10) . . ? C128 C127 C126 128.1(11) . . ? C136 C127 C126 115.2(10) . . ? C193 C194 C189 120.3(11) . . ? C196 C195 C200 118.6(10) . . ? C196 C195 C176 119.7(10) . . ? C200 C195 C176 121.7(10) . . ? O8 C65 C66 117.9(10) . . ? O8 C65 C64 121.7(9) . . ? C66 C65 C64 120.3(10) . . ? N13 C160 C161 125.4(9) . . ? N13 C160 C159 111.7(10) . . ? C161 C160 C159 122.9(10) . . ? C134 C135 C136 118.5(12) . . ? C179 C178 C177 122.3(12) . . ? C199 C200 C195 121.3(10) . . ? C57 C58 C59 118.1(10) . . ? C1 C20 C19 126.4(11) . . ? C1 C20 C39 116.9(9) . . ? C19 C20 C39 116.0(10) . . ? C120 C119 C118 120.8(12) . . ? O1 C72 C71 118.7(10) . . ? O1 C72 C73 120.9(10) . . ? C71 C72 C73 120.4(11) . . ? N2 C6 C5 129.9(12) . . ? N2 C6 C7 109.0(12) . . ? C5 C6 C7 120.8(11) . . ? O7 C64 C63 117.8(10) . . ? O7 C64 C65 122.6(10) . . ? C63 C64 C65 119.5(10) . . ? C134 C133 C132 121.2(13) . . ? C134 C133 C128 119.5(12) . . ? C132 C133 C128 119.2(13) . . ? C153 C148 C149 117.9(11) . . ? C153 C148 C147 119.8(12) . . ? C149 C148 C147 122.0(10) . . ? C192 C191 C190 120.9(11) . . ? C12 C13 C14 106.6(12) . . ? C195 C196 C197 121.0(11) . . ? C154 C155 C156 119.5(13) . . ? C107 C116 C115 123.7(11) . . ? C107 C116 O6 120.6(10) . . ? C115 C116 O6 115.6(11) . . ? C190 C189 C194 118.8(11) . . ? C190 C189 C171 122.3(10) . . ? C194 C189 C171 118.6(10) . . ? C116 C115 C114 119.6(13) . . ? C14 C15 C16 126.9(11) . . ? C14 C15 C33 118.6(11) . . ? C16 C15 C33 113.7(11) . . ? N4 C16 C17 111.1(11) . . ? N4 C16 C15 123.2(11) . . ? C17 C16 C15 125.5(11) . . ? C18 C17 C16 106.3(12) . . ? C104 C103 C102 122.0(15) . . ? C3 C2 C1 106.5(11) . . ? C112 C113 C114 122.3(13) . . ? C112 C113 C108 119.2(13) . . ? C114 C113 C108 118.4(12) . . ? C184 C183 C188 118.5(11) . . ? C184 C183 C166 121.8(10) . . ? C188 C183 C166 119.7(11) . . ? O1 C137 C146 122.1(11) . . ? O1 C137 C138 119.5(12) . . ? C146 C137 C138 118.3(12) . . ? C186 C187 C188 118.7(12) . . ? C41 C40 C39 122.2(13) . . ? C116 C107 C108 120.3(11) . . ? C116 C107 C106 117.8(10) . . ? C108 C107 C106 121.9(11) . . ? C191 C192 C193 119.3(11) . . ? C191 C192 Cl7 122.2(9) . . ? C193 C192 Cl7 118.4(9) . . ? N2 C9 C10 124.8(12) . . ? N2 C9 C8 109.9(12) . . ? C10 C9 C8 125.1(14) . . ? C137 C146 C145 120.8(12) . . ? C137 C146 C147 114.4(12) . . ? C145 C146 C147 123.8(12) . . ? C98 C99 C100 121.4(14) . . ? C38 C33 C34 117.7(13) . . ? C38 C33 C15 124.1(12) . . ? C34 C33 C15 118.1(12) . . ? C185 C186 C187 121.5(13) . . ? C185 C186 Cl6 119.7(11) . . ? C187 C186 Cl6 118.7(11) . . ? C123 C124 C125 121.0(13) . . ? C84 C85 C80 118.5(13) . . ? C84 C85 C86 124.0(13) . . ? C80 C85 C86 117.5(12) . . ? C147 C156 O2 118.8(10) . . ? C147 C156 C155 123.1(12) . . ? O2 C156 C155 117.9(11) . . ? C90 C89 C88 123.4(13) . . ? C103 C104 C105 120.4(13) . . ? C182 C181 C180 121.4(12) . . ? C181 C180 C179 118.4(13) . . ? C181 C180 Cl5 121.0(11) . . ? C179 C180 Cl5 120.5(10) . . ? C109 C110 C111 121.4(16) . . ? C130 C129 C128 120.3(12) . . ? C92 C93 C94 123.1(12) . . ? C92 C93 C88 116.7(11) . . ? C94 C93 C88 120.2(11) . . ? C97 C106 C105 117.8(11) . . ? C97 C106 C107 117.6(11) . . ? C105 C106 C107 123.9(11) . . ? C119 C120 C121 121.3(12) . . ? C119 C120 C125 121.0(12) . . ? C121 C120 C125 117.7(12) . . ? C33 C38 C37 125.1(14) . . ? N16 C175 C174 110.5(9) . . ? N16 C175 C176 125.7(10) . . ? C174 C175 C176 123.5(10) . . ? C187 C188 C183 121.4(12) . . ? C42 C43 C44 122.8(14) . . ? C100 C105 C104 118.2(12) . . ? C100 C105 C106 118.6(11) . . ? C104 C105 C106 123.2(11) . . ? N1 C1 C20 123.4(10) . . ? N1 C1 C2 112.2(10) . . ? C20 C1 C2 124.1(10) . . ? C110 C109 C108 121.1(13) . . ? C135 C136 O8 119.0(10) . . ? C135 C136 C127 123.0(11) . . ? O8 C136 C127 118.0(9) . . ? C95 C94 C93 121.8(11) . . ? C150 C149 C148 119.8(12) . . ? C129 C130 C131 122.9(15) . . ? C91 C92 C93 124.4(13) . . ? N3 C14 C15 125.6(11) . . ? N3 C14 C13 110.3(11) . . ? C15 C14 C13 124.0(11) . . ? C43 C44 C39 118.9(11) . . ? C4 C5 C6 122.8(10) . . ? C4 C5 C21 117.8(10) . . ? C6 C5 C21 119.0(11) . . ? C22 C21 C26 121.1(12) . . ? C22 C21 C5 120.2(11) . . ? C26 C21 C5 118.6(11) . . ? C178 C179 C180 119.8(11) . . ? C26 C25 C24 118.8(14) . . ? C124 C123 C122 121.9(15) . . ? C10 C11 N3 125.2(12) . . ? C10 C11 C12 126.6(14) . . ? N3 C11 C12 107.1(12) . . ? C35 C34 C33 119.9(14) . . ? C99 C100 C105 119.4(13) . . ? C99 C100 C101 123.8(14) . . ? C105 C100 C101 116.8(13) . . ? C124 C125 C120 119.1(11) . . ? C124 C125 C126 122.9(11) . . ? C120 C125 C126 117.8(12) . . ? C99 C98 C97 119.9(13) . . ? C194 C193 C192 120.0(11) . . ? C24 C23 C22 120.1(12) . . ? C155 C154 C153 122.1(12) . . ? C112 C111 C110 121.5(16) . . ? C183 C184 C185 121.7(12) . . ? C40 C41 C42 118.3(12) . . ? C111 C112 C113 120.0(15) . . ? C123 C122 C121 118.7(14) . . ? C11 C10 C9 128.0(14) . . ? C11 C10 C27 118.2(12) . . ? C9 C10 C27 113.6(12) . . ? C200 C199 C198 117.7(11) . . ? C13 C12 C11 108.4(13) . . ? C78 C79 C80 120.3(14) . . ? C25 C26 C21 120.2(13) . . ? C140 C145 C146 120.2(16) . . ? C140 C145 C144 117.6(18) . . ? C146 C145 C144 122.1(16) . . ? C198 C197 C196 119.4(12) . . ? C135 C134 C133 122.1(13) . . ? C8 C7 C6 107.5(15) . . ? C83 C84 C85 120.4(16) . . ? C43 C42 C41 118.4(14) . . ? C43 C42 Cl4 122.4(12) . . ? C41 C42 Cl4 119.1(10) . . ? C115 C114 C113 119.4(13) . . ? C138 C139 C140 123.6(17) . . ? C81 C80 C85 117.7(15) . . ? C81 C80 C79 122.1(15) . . ? C85 C80 C79 120.2(13) . . ? C34 C35 C36 120.5(15) . . ? C89 C88 C93 118.3(11) . . ? C89 C88 C87 123.8(11) . . ? C93 C88 C87 117.4(10) . . ? C149 C150 C151 121.7(15) . . ? C131 C132 C133 120.3(15) . . ? C96 C87 C88 119.9(10) . . ? C96 C87 C86 118.3(10) . . ? C88 C87 C86 121.8(10) . . ? C23 C24 C25 121.4(13) . . ? C23 C24 Cl1 119.7(10) . . ? C25 C24 Cl1 118.9(11) . . ? C89 C90 C91 117.4(14) . . ? C101 C102 C103 119.9(18) . . ? C38 C37 C36 116.1(14) . . ? C122 C121 C120 121.2(13) . . ? C132 C131 C130 118.7(16) . . ? C81 C82 C83 119(2) . . ? C82 C81 C80 122.8(19) . . ? C35 C36 C37 120.1(14) . . ? C35 C36 Cl3 121.7(12) . . ? C37 C36 Cl3 118.0(12) . . ? C156 C147 C148 117.8(11) . . ? C156 C147 C146 120.5(12) . . ? C148 C147 C146 121.8(12) . . ? C92 C91 C90 119.8(14) . . ? C152 C151 C150 120.2(15) . . ? C139 C138 C137 120.4(15) . . ? C148 C153 C152 120.3(13) . . ? C148 C153 C154 117.7(12) . . ? C152 C153 C154 121.9(12) . . ? C109 C108 C107 125.3(12) . . ? C109 C108 C113 116.4(11) . . ? C107 C108 C113 118.3(12) . . ? C145 C140 C139 116.5(18) . . ? C145 C140 C141 115(2) . . ? C139 C140 C141 128(2) . . ? C151 C152 C153 119.8(13) . . ? C84 C83 C82 121(2) . . ? C102 C101 C100 122.5(17) . . ? C68 N11 C61 106.2(8) . . ? C68 N11 Y2 119.9(7) . . ? C61 N11 Y2 119.2(6) . . ? C68 N11 Y1 111.7(6) . . ? C61 N11 Y1 110.0(6) . . ? Y2 N11 Y1 88.4(3) . . ? C45 N7 C52 106.5(8) . . ? C45 N7 Y2 120.2(6) . . ? C52 N7 Y2 118.9(6) . . ? C45 N7 Y1 111.0(6) . . ? C52 N7 Y1 112.1(6) . . ? Y2 N7 Y1 86.7(2) . . ? C60 N10 C61 121.7(9) . . ? C60 N9 C53 105.2(9) . . ? C60 N9 Y2 120.6(6) . . ? C53 N9 Y2 119.8(6) . . ? C60 N9 Y1 111.5(6) . . ? C53 N9 Y1 111.4(6) . . ? Y2 N9 Y1 87.3(3) . . ? C145 C144 C143 125(2) . . ? C142 C141 C140 123(3) . . ? C141 C142 C143 129(4) . . ? C142 C143 C144 110(3) . . ? C28 C27 C32 120.0 . . ? C28 C27 C10 122.5(8) . . ? C32 C27 C10 116.9(8) . . ? C27 C28 C29 120.0 . . ? C30 C29 C28 120.0 . . ? C29 C30 C31 120.0 . . ? C29 C30 Cl2 117.7(7) . . ? C31 C30 Cl2 122.3(7) . . ? C30 C31 C32 120.0 . . ? C31 C32 C27 120.0 . . ? C7 C8 C9 106.6(18) . . ? C2A C1A C6A 120.0 . . ? C2A C1A C7A 119.6(17) . . ? C6A C1A C7A 120.4(17) . . ? C1A C2A C3A 120.0 . . ? C4A C3A C2A 120.0 . . ? C5A C4A C3A 120.0 . . ? C4A C5A C6A 120.0 . . ? C5A C6A C1A 120.0 . . ? C2B C1B C6B 120.0 . . ? C2B C1B C7B 109.7(8) . . ? C6B C1B C7B 130.3(8) . . ? C3B C2B C1B 120.0 . . ? C2B C3B C4B 120.0 . . ? C3B C4B C5B 120.0 . . ? C6B C5B C4B 120.0 . . ? C5B C6B C1B 120.0 . . ? C7C C1C C2C 113.6(9) . . ? C7C C1C C6C 122.6(8) . . ? C2C C1C C6C 120.0 . . ? C1C C2C C3C 120.0 . . ? C4C C3C C2C 120.0 . . ? C3C C4C C5C 120.0 . . ? C6C C5C C4C 120.0 . . ? C5C C6C C1C 120.0 . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 2.530 _refine_diff_density_min -2.155 _refine_diff_density_rms 0.191 _database_code_depnum_ccdc_archive 'CCDC 950171' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C200 H104 Cl8 Dy2 N16 O8' _chemical_formula_weight 3467.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 44.5558(12) _cell_length_b 22.3269(15) _cell_length_c 22.6969(6) _cell_angle_alpha 90.00 _cell_angle_beta 94.091(2) _cell_angle_gamma 90.00 _cell_volume 22521.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 8751 _cell_measurement_theta_min 2.9026 _cell_measurement_theta_max 67.1692 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.023 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6992 _exptl_absorpt_coefficient_mu 4.770 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.58098 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type '\w scans' _diffrn_measurement_method 16.2141 _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36108 _diffrn_reflns_av_R_equivalents 0.4013 _diffrn_reflns_av_sigmaI/netI 0.2708 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 60.00 _reflns_number_total 24473 _reflns_number_gt 12291 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.036(10) _refine_ls_number_reflns 24473 _refine_ls_number_parameters 1957 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.2652 _refine_ls_R_factor_gt 0.1572 _refine_ls_wR_factor_ref 0.4655 _refine_ls_wR_factor_gt 0.3444 _refine_ls_goodness_of_fit_ref 1.451 _refine_ls_restrained_S_all 1.451 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Dy2 Dy 0.08876(3) 0.80780(6) 0.63130(6) 0.024 Uani 1 1 d . . . Dy1 Dy 0.17109(3) 0.78899(7) 0.62048(6) 0.025 Uani 1 1 d . . . C62 C 0.1219(5) 0.8136(12) 0.4402(9) 0.023 Uani 1 1 d . . . C67 C 0.1247(6) 0.8717(12) 0.4566(11) 0.025 Uani 1 1 d . . . C46 C 0.1446(5) 0.7817(11) 0.8080(9) 0.021 Uani 1 1 d . . . N6 N 0.1273(5) 0.6676(11) 0.7028(9) 0.030 Uani 1 1 d . . . C54 C 0.1199(6) 0.6115(13) 0.6105(11) 0.030 Uani 1 1 d . . . C68 C 0.1260(5) 0.8794(11) 0.5203(10) 0.018 Uani 1 1 d . . . N12 N 0.1424(5) 0.8759(10) 0.7528(9) 0.025 Uani 1 1 d . . . N2 N 0.1907(4) 0.6919(8) 0.6055(7) 0.015 Uani 1 1 d . . . C51 C 0.1388(6) 0.7239(12) 0.7926(11) 0.027 Uani 1 1 d . . . C160 C 0.0509(6) 0.6840(13) 0.6701(11) 0.027 Uani 1 1 d . . . N3 N 0.1915(4) 0.7956(11) 0.5298(8) 0.031 Uani 1 1 d . . . C70 C 0.1427(7) 0.9818(14) 0.6357(12) 0.038 Uani 1 1 d . . . N11 N 0.1313(4) 0.8812(8) 0.6476(7) 0.013 Uani 1 1 d . . . C12 C 0.1957(5) 0.7770(11) 0.4282(10) 0.022 Uani 1 1 d . . . H12 H 0.1972 0.7569 0.3916 0.027 Uiso 1 1 calc R . . N8 N 0.1176(4) 0.7219(10) 0.4973(8) 0.020 Uani 1 1 d . . . C164 C 0.0399(6) 0.7328(13) 0.4652(13) 0.035 Uani 1 1 d . . . H164 H 0.0363 0.7335 0.4235 0.042 Uiso 1 1 calc R . . C63 C 0.1217(6) 0.7910(15) 0.3825(11) 0.036 Uani 1 1 d . . . H63 H 0.1191 0.7498 0.3731 0.043 Uiso 1 1 calc R . . O1 O 0.1689(4) 0.7797(9) 0.9647(7) 0.035 Uani 1 1 d . . . O8 O 0.1751(4) 1.1091(9) 0.7601(8) 0.038 Uani 1 1 d . . . O3 O 0.1266(4) 0.4508(9) 0.6023(8) 0.039 Uani 1 1 d . . . C53 C 0.1217(6) 0.6694(14) 0.6452(12) 0.035 Uani 1 1 d . . . C59 C 0.1165(6) 0.6274(13) 0.5532(11) 0.028 Uani 1 1 d . . . C1 C 0.2133(6) 0.8156(14) 0.7476(11) 0.032 Uani 1 1 d . . . N4 N 0.2039(4) 0.8736(9) 0.6293(8) 0.022 Uani 1 1 d . . . C4 C 0.2074(6) 0.7128(13) 0.7359(12) 0.032 Uani 1 1 d . . . C52 C 0.1327(6) 0.7229(12) 0.7272(11) 0.026 Uani 1 1 d . . . C69 C 0.1345(5) 0.9281(12) 0.6050(10) 0.024 Uani 1 1 d . . . O4 O 0.1210(4) 0.4822(8) 0.4802(7) 0.031 Uani 1 1 d . . . O6 O 0.1349(4) 0.9376(9) 0.3100(8) 0.037 Uani 1 1 d . . . C20 C 0.2172(5) 0.8740(11) 0.7378(10) 0.021 Uani 1 1 d . . . C74 C 0.1580(6) 1.0136(13) 0.7383(12) 0.033 Uani 1 1 d . . . H74 H 0.1607 1.0050 0.7793 0.040 Uiso 1 1 calc R . . O2 O 0.1608(4) 0.6534(9) 0.9367(8) 0.039 Uani 1 1 d . . . C72 C 0.1602(6) 1.0814(13) 0.6577(11) 0.032 Uani 1 1 d . . . C165 C 0.0484(7) 0.7837(15) 0.5032(12) 0.043 Uani 1 1 d . . . O7 O 0.1691(4) 1.1379(9) 0.6372(8) 0.035 Uani 1 1 d . . . C16 C 0.2067(5) 0.9157(12) 0.5822(10) 0.021 Uani 1 1 d . . . C75 C 0.1471(6) 0.9670(14) 0.6960(12) 0.034 Uani 1 1 d . . . C61 C 0.1180(6) 0.7751(13) 0.4945(11) 0.030 Uani 1 1 d . . . C57 C 0.1205(6) 0.5253(12) 0.5241(11) 0.027 Uani 1 1 d . . . C117 C 0.1114(7) 0.8420(14) 0.2366(12) 0.039 Uani 1 1 d . . . C55 C 0.1221(6) 0.5533(12) 0.6274(11) 0.029 Uani 1 1 d . . . H55 H 0.1228 0.5434 0.6682 0.035 Uiso 1 1 calc R . . C64 C 0.1258(6) 0.8373(12) 0.3386(10) 0.027 Uani 1 1 d . . . C86 C 0.1702(7) 0.7074(14) 1.0414(13) 0.040 Uani 1 1 d . . . C3 C 0.2192(6) 0.7256(14) 0.7939(12) 0.037 Uani 1 1 d . . . H3 H 0.2245 0.6962 0.8231 0.044 Uiso 1 1 calc R . . C11 C 0.1907(5) 0.7475(12) 0.4860(10) 0.024 Uani 1 1 d . . . C6 C 0.1947(5) 0.6508(12) 0.6500(10) 0.023 Uani 1 1 d . . . C13 C 0.1978(6) 0.8368(13) 0.4364(11) 0.027 Uani 1 1 d . . . H13 H 0.1993 0.8656 0.4060 0.033 Uiso 1 1 calc R . . C9 C 0.1916(5) 0.6618(11) 0.5524(9) 0.017 Uani 1 1 d . . . C33 C 0.2081(6) 0.9523(13) 0.4847(11) 0.031 Uani 1 1 d . . . C2 C 0.2218(6) 0.7847(14) 0.8020(11) 0.036 Uani 1 1 d . . . H2 H 0.2283 0.8035 0.8383 0.044 Uiso 1 1 calc R . . C8 C 0.1933(6) 0.5997(13) 0.5635(12) 0.033 Uani 1 1 d . . . H8 H 0.1936 0.5695 0.5340 0.039 Uiso 1 1 calc R . . C73 C 0.1639(6) 1.0677(13) 0.7182(11) 0.032 Uani 1 1 d . . . C18 C 0.2221(7) 0.9625(15) 0.6681(13) 0.043 Uani 1 1 d . . . H18 H 0.2303 0.9904 0.6965 0.052 Uiso 1 1 calc R . . C157 C 0.0614(7) 0.7385(15) 0.7498(13) 0.040 Uani 1 1 d . . . C178 C 0.0782(7) 0.7372(15) 0.8833(13) 0.043 Uani 1 1 d . . . H178 H 0.0948 0.7192 0.8660 0.051 Uiso 1 1 calc R . . C7 C 0.1947(6) 0.5886(14) 0.6262(12) 0.036 Uani 1 1 d . . . H7 H 0.1953 0.5516 0.6469 0.043 Uiso 1 1 calc R . . C66 C 0.1306(6) 0.9161(13) 0.4109(11) 0.028 Uani 1 1 d . . . H66 H 0.1341 0.9571 0.4202 0.034 Uiso 1 1 calc R . . C112 C 0.2207(8) 0.3304(15) 0.4797(14) 0.049 Uani 1 1 d . . . H112 H 0.2384 0.3436 0.4626 0.059 Uiso 1 1 calc R . . C30 C 0.1934(7) 0.5685(14) 0.3514(13) 0.042 Uani 1 1 d . . . C47 C 0.1537(5) 0.8045(13) 0.8648(10) 0.031 Uani 1 1 d . . . H47 H 0.1561 0.8462 0.8723 0.037 Uiso 1 1 calc R . . C58 C 0.1173(5) 0.5832(11) 0.5088(10) 0.024 Uani 1 1 d . . . H58 H 0.1155 0.5944 0.4683 0.029 Uiso 1 1 calc R . . C14 C 0.1975(6) 0.8505(14) 0.4994(12) 0.035 Uani 1 1 d . . . C17 C 0.2161(7) 0.9715(15) 0.6086(13) 0.042 Uani 1 1 d . . . H17 H 0.2179 1.0084 0.5884 0.050 Uiso 1 1 calc R . . N14 N 0.0541(5) 0.7619(10) 0.5593(9) 0.030 Uani 1 1 d . . . N9 N 0.1215(4) 0.8189(9) 0.5441(7) 0.018 Uani 1 1 d . . . N7 N 0.1196(6) 0.7173(13) 0.6066(11) 0.048 Uani 1 1 d . . . C158 C 0.0497(7) 0.6797(15) 0.7683(14) 0.047 Uani 1 1 d . . . H158 H 0.0467 0.6681 0.8077 0.057 Uiso 1 1 calc R . . C38 C 0.1887(6) 1.0052(13) 0.4803(12) 0.036 Uani 1 1 d . . . H38 H 0.1718 1.0059 0.5036 0.043 Uiso 1 1 calc R . . N15 N 0.0606(4) 0.8895(10) 0.5821(8) 0.025 Uani 1 1 d . . . C159 C 0.0440(7) 0.6454(16) 0.7194(13) 0.046 Uani 1 1 d . . . H159 H 0.0370 0.6051 0.7176 0.055 Uiso 1 1 calc R . . C37 C 0.1931(8) 1.0538(17) 0.4449(15) 0.055 Uani 1 1 d . . . H37 H 0.1782 1.0842 0.4396 0.067 Uiso 1 1 calc R . . C15 C 0.2027(6) 0.9011(13) 0.5228(11) 0.028 Uani 1 1 d . . . C71 C 0.1482(6) 1.0398(12) 0.6174(11) 0.027 Uani 1 1 d . . . H71 H 0.1436 1.0511 0.5774 0.032 Uiso 1 1 calc R . . C162 C 0.0469(5) 0.7035(11) 0.5593(10) 0.019 Uani 1 1 d . . . C85 C 0.1580(7) 0.6827(15) 1.0960(13) 0.042 Uani 1 1 d . . . C56 C 0.1232(6) 0.5076(13) 0.5854(11) 0.030 Uani 1 1 d . . . C83 C 0.1571(8) 0.6059(18) 1.1679(15) 0.057 Uani 1 1 d . . . H83 H 0.1643 0.5687 1.1837 0.069 Uiso 1 1 calc R . . C78 C 0.1308(7) 0.7813(15) 1.0342(13) 0.046 Uani 1 1 d . . . H78 H 0.1222 0.8150 1.0138 0.055 Uiso 1 1 calc R . . C35 C 0.2388(7) 1.0113(13) 0.4195(12) 0.037 Uani 1 1 d . . . H35 H 0.2564 1.0144 0.3984 0.045 Uiso 1 1 calc R . . C118 C 0.0819(7) 0.8184(16) 0.2218(13) 0.048 Uani 1 1 d . . . H118 H 0.0741 0.7881 0.2458 0.057 Uiso 1 1 calc R . . C176 C 0.0672(5) 0.7915(13) 0.7851(10) 0.027 Uani 1 1 d . . . C113 C 0.2211(8) 0.2752(17) 0.5032(15) 0.059 Uani 1 1 d . . . H113 H 0.2380 0.2500 0.4996 0.070 Uiso 1 1 calc R . . C65 C 0.1308(5) 0.8951(12) 0.3536(10) 0.023 Uani 1 1 d . . . C5 C 0.2022(6) 0.6570(14) 0.7097(12) 0.037 Uani 1 1 d . . . C177 C 0.0598(6) 0.7784(14) 0.8502(12) 0.041 Uani 1 1 d . . . N16 N 0.0708(5) 0.8669(11) 0.7127(10) 0.037 Uani 1 1 d . . . C48 C 0.1588(6) 0.7614(13) 0.9090(11) 0.031 Uani 1 1 d . . . C32 C 0.1659(7) 0.6400(14) 0.4051(12) 0.040 Uani 1 1 d . . . H32 H 0.1475 0.6593 0.4126 0.048 Uiso 1 1 calc R . . C126 C 0.1248(7) 0.8840(14) 0.2018(13) 0.040 Uani 1 1 d . . . C107 C 0.1443(7) 0.3900(14) 0.5045(12) 0.040 Uani 1 1 d . . . C161 C 0.0438(6) 0.6633(13) 0.6113(11) 0.031 Uani 1 1 d . . . C171 C 0.0632(7) 0.9690(15) 0.6634(13) 0.042 Uani 1 1 d . . . C10 C 0.1910(6) 0.6889(13) 0.4987(11) 0.030 Uani 1 1 d . . . C77 C 0.1568(6) 0.7526(13) 1.0140(11) 0.033 Uani 1 1 d . . . C170 C 0.0590(7) 0.9457(15) 0.6014(13) 0.044 Uani 1 1 d . . . C183 C 0.0294(7) 0.6060(14) 0.6008(12) 0.038 Uani 1 1 d . . . C50 C 0.1459(6) 0.6807(13) 0.8369(11) 0.031 Uani 1 1 d . . . H50 H 0.1433 0.6393 0.8279 0.037 Uiso 1 1 calc R . . C49 C 0.1567(6) 0.6982(14) 0.8942(12) 0.037 Uani 1 1 d . . . C34 C 0.2331(7) 0.9604(15) 0.4520(13) 0.042 Uani 1 1 d . . . H34 H 0.2474 0.9287 0.4520 0.051 Uiso 1 1 calc R . . C163 C 0.0382(6) 0.6844(13) 0.5005(11) 0.030 Uani 1 1 d . . . H163 H 0.0323 0.6451 0.4885 0.037 Uiso 1 1 calc R . . C76 C 0.1402(6) 0.9057(12) 0.6994(11) 0.026 Uani 1 1 d . . . C27 C 0.1912(6) 0.6495(13) 0.4440(11) 0.029 Uani 1 1 d . . . C36 C 0.2180(8) 1.0573(17) 0.4188(15) 0.053 Uani 1 1 d . . . C108 C 0.1461(6) 0.4423(14) 0.4826(12) 0.036 Uani 1 1 d . . . C182 C 0.0380(7) 0.8074(17) 0.8748(14) 0.053 Uani 1 1 d . . . H182 H 0.0262 0.8351 0.8515 0.064 Uiso 1 1 calc R . . C28 C 0.2177(6) 0.6164(13) 0.4344(12) 0.037 Uani 1 1 d . . . H28 H 0.2349 0.6199 0.4614 0.044 Uiso 1 1 calc R . . C147 C 0.2053(2) 1.1905(7) 0.7248(7) 0.035 Uani 1 1 d G . . C148 C 0.2026(3) 1.1341(7) 0.7498(7) 0.035 Uani 1 1 d G . . C149 C 0.2281(4) 1.1034(6) 0.7717(7) 0.046 Uani 1 1 d G . . H149 H 0.2263 1.0649 0.7888 0.055 Uiso 1 1 calc R . . C150 C 0.2564(3) 1.1292(6) 0.7686(7) 0.058 Uani 1 1 d G . . H150 H 0.2739 1.1083 0.7836 0.069 Uiso 1 1 calc R . . C151 C 0.2591(2) 1.1856(5) 0.7436(5) 0.039 Uani 1 1 d G . . C156 C 0.2335(2) 1.2163(5) 0.7217(5) 0.043 Uani 1 1 d G . . C155 C 0.2362(3) 1.2727(6) 0.6967(7) 0.056 Uani 1 1 d G . . H155 H 0.2187 1.2936 0.6817 0.067 Uiso 1 1 calc R . . C154 C 0.2644(4) 1.2985(6) 0.6936(7) 0.053 Uani 1 1 d G . . H154 H 0.2662 1.3370 0.6766 0.063 Uiso 1 1 calc R . . C153 C 0.2900(3) 1.2679(7) 0.7156(8) 0.062 Uani 1 1 d G . . H153 H 0.3093 1.2855 0.7135 0.074 Uiso 1 1 calc R . . C152 C 0.2873(2) 1.2114(7) 0.7406(8) 0.047 Uani 1 1 d G . . H152 H 0.3048 1.1905 0.7556 0.056 Uiso 1 1 calc R . . C110 C 0.1949(7) 0.4267(14) 0.4581(12) 0.040 Uani 1 1 d . . . H110 H 0.2128 0.4411 0.4428 0.048 Uiso 1 1 calc R . . C111 C 0.1961(7) 0.3704(14) 0.4783(12) 0.038 Uani 1 1 d . . . C181 C 0.0316(7) 0.7988(17) 0.9345(13) 0.054 Uani 1 1 d . . . H181 H 0.0166 0.8216 0.9524 0.065 Uiso 1 1 calc R . . C95 C 0.2336(4) 0.7062(8) 1.0961(6) 0.055 Uani 1 1 d G . . H95 H 0.2178 0.7209 1.1180 0.066 Uiso 1 1 calc R . . C94 C 0.2632(4) 0.7091(9) 1.1197(7) 0.068 Uani 1 1 d G . . H94 H 0.2676 0.7257 1.1579 0.081 Uiso 1 1 calc R . . C93 C 0.2863(3) 0.6875(10) 1.0876(8) 0.075 Uani 1 1 d G . . H93 H 0.3066 0.6895 1.1038 0.090 Uiso 1 1 calc R . . C92 C 0.2798(3) 0.6632(10) 1.0318(8) 0.086 Uani 1 1 d G . . H92 H 0.2956 0.6485 1.0098 0.103 Uiso 1 1 calc R . . C91 C 0.2502(3) 0.6603(6) 1.0081(6) 0.048 Uani 1 1 d G . . C96 C 0.2271(3) 0.6819(6) 1.0403(5) 0.056 Uani 1 1 d G . . C87 C 0.1975(3) 0.6790(8) 1.0166(6) 0.035 Uani 1 1 d G . . C88 C 0.1910(3) 0.6547(9) 0.9608(7) 0.044 Uani 1 1 d G . . C89 C 0.2141(4) 0.6331(9) 0.9286(6) 0.059 Uani 1 1 d G . . H89 H 0.2097 0.6165 0.8905 0.070 Uiso 1 1 calc R . . C90 C 0.2437(3) 0.6360(9) 0.9523(6) 0.056 Uani 1 1 d G . . H90 H 0.2595 0.6212 0.9303 0.067 Uiso 1 1 calc R . . C125 C 0.1087(8) 0.9098(16) 0.1532(14) 0.048 Uani 1 1 d . . . C116 C 0.1688(7) 0.3501(15) 0.5077(13) 0.041 Uani 1 1 d . . . C115 C 0.1702(8) 0.2949(18) 0.5338(14) 0.059 Uani 1 1 d . . . H115 H 0.1529 0.2828 0.5530 0.070 Uiso 1 1 calc R . . C175 C 0.0722(7) 0.8456(15) 0.7711(13) 0.040 Uani 1 1 d . . . C84 C 0.1698(8) 0.6322(16) 1.1232(14) 0.053 Uani 1 1 d . . . H84 H 0.1876 0.6154 1.1097 0.063 Uiso 1 1 calc R . . C184 C 0.0436(7) 0.5604(13) 0.5721(12) 0.036 Uani 1 1 d . . . H184 H 0.0633 0.5659 0.5597 0.043 Uiso 1 1 calc R . . C29 C 0.2184(7) 0.5796(14) 0.3862(13) 0.041 Uani 1 1 d . . . H29 H 0.2369 0.5616 0.3773 0.049 Uiso 1 1 calc R . . C31 C 0.1666(6) 0.6051(13) 0.3584(12) 0.036 Uani 1 1 d . . . H31 H 0.1500 0.6038 0.3297 0.043 Uiso 1 1 calc R . . C109 C 0.1719(7) 0.4658(15) 0.4566(12) 0.041 Uani 1 1 d . . . H109 H 0.1727 0.5047 0.4399 0.049 Uiso 1 1 calc R . . C19 C 0.2134(6) 0.9016(14) 0.6778(12) 0.037 Uani 1 1 d . . . C169 C 0.0446(8) 0.9866(18) 0.5571(16) 0.060 Uani 1 1 d . . . H169 H 0.0389 1.0273 0.5609 0.072 Uiso 1 1 calc R . . C185 C 0.0279(7) 0.5041(15) 0.5613(13) 0.043 Uani 1 1 d . . . H185 H 0.0368 0.4743 0.5383 0.052 Uiso 1 1 calc R . . C120 C 0.0784(8) 0.8848(17) 0.1364(15) 0.057 Uani 1 1 d . . . N5 N 0.1314(4) 0.7776(10) 0.7086(8) 0.028 Uani 1 1 d . . . C127 C 0.1559(2) 0.9038(8) 0.2232(6) 0.043 Uani 1 1 d G . . C128 C 0.1583(3) 0.9333(8) 0.2773(6) 0.053 Uani 1 1 d G . . C129 C 0.1863(4) 0.9511(8) 0.3020(5) 0.037 Uani 1 1 d G . . H129 H 0.1879 0.9713 0.3389 0.044 Uiso 1 1 calc R . . C130 C 0.2120(3) 0.9396(8) 0.2726(6) 0.049 Uani 1 1 d G . . H130 H 0.2311 0.9518 0.2895 0.059 Uiso 1 1 calc R . . C131 C 0.2097(2) 0.9101(6) 0.2185(5) 0.049 Uani 1 1 d G . . C136 C 0.1816(2) 0.8922(6) 0.1938(5) 0.041 Uani 1 1 d G . . C135 C 0.1793(3) 0.8628(8) 0.1397(6) 0.051 Uani 1 1 d G . . H135 H 0.1602 0.8506 0.1228 0.061 Uiso 1 1 calc R . . C134 C 0.2050(4) 0.8512(8) 0.1103(6) 0.068 Uani 1 1 d G . . H134 H 0.2034 0.8311 0.0733 0.081 Uiso 1 1 calc R . . C133 C 0.2330(3) 0.8691(9) 0.1350(7) 0.059 Uani 1 1 d G . . H133 H 0.2506 0.8612 0.1149 0.071 Uiso 1 1 calc R . . C132 C 0.2354(3) 0.8985(9) 0.1891(7) 0.054 Uani 1 1 d G . . H132 H 0.2545 0.9108 0.2060 0.065 Uiso 1 1 calc R . . C79 C 0.1182(7) 0.7589(14) 1.0848(13) 0.043 Uani 1 1 d . . . H79 H 0.1006 0.7762 1.0987 0.052 Uiso 1 1 calc R . . C121 C 0.0629(10) 0.910(2) 0.0855(18) 0.073 Uani 1 1 d . . . H121 H 0.0428 0.8971 0.0759 0.088 Uiso 1 1 calc R . . C114 C 0.1950(10) 0.253(2) 0.5354(19) 0.078 Uani 1 1 d . . . H114 H 0.1947 0.2152 0.5547 0.093 Uiso 1 1 calc R . . C119 C 0.0650(9) 0.8388(18) 0.1741(16) 0.064 Uani 1 1 d . . . H119 H 0.0452 0.8242 0.1649 0.077 Uiso 1 1 calc R . . N1 N 0.2020(5) 0.7696(12) 0.7076(10) 0.042 Uani 1 1 d . . . C174 C 0.0753(7) 0.8985(15) 0.8048(13) 0.043 Uani 1 1 d . . . H174 H 0.0789 0.8985 0.8465 0.052 Uiso 1 1 calc R . . C98 C 0.1073(7) 0.4065(15) 0.5786(13) 0.043 Uani 1 1 d . . . N13 N 0.0618(5) 0.7429(10) 0.6858(9) 0.026 Uani 1 1 d . . . Cl3 Cl 0.2258(2) 1.1211(5) 0.3756(5) 0.075 Uani 1 1 d . . . Cl5 Cl -0.0165(2) 0.4267(5) 0.5748(4) 0.065 Uani 1 1 d . . . Cl8 Cl 0.0419(2) 0.7409(5) 1.0401(4) 0.065 Uani 1 1 d . . . Cl6 Cl 0.0062(2) 0.9106(4) 0.2367(4) 0.055 Uani 1 1 d . . . Cl2 Cl 0.19391(19) 0.5176(4) 0.2934(4) 0.055 Uani 1 1 d . . . Cl7 Cl 0.0331(6) 1.2244(9) 0.7067(11) 0.186 Uani 1 1 d D . . C189 C 0.0378(6) 0.8575(13) 0.4235(11) 0.028 Uani 1 1 d . . . C194 C 0.0116(6) 0.8410(14) 0.3950(12) 0.035 Uani 1 1 d . . . H194 H -0.0012 0.8163 0.4163 0.042 Uiso 1 1 calc R . . N10 N 0.1288(5) 0.9270(10) 0.5465(9) 0.027 Uani 1 1 d . . . C188 C 0.0018(7) 0.5936(15) 0.6212(13) 0.044 Uani 1 1 d . . . H188 H -0.0075 0.6235 0.6435 0.053 Uiso 1 1 calc R . . C191 C 0.0458(6) 0.9100(14) 0.3344(12) 0.036 Uani 1 1 d . . . H191 H 0.0573 0.9365 0.3122 0.043 Uiso 1 1 calc R . . C22 C 0.2331(7) 0.5864(15) 0.7733(13) 0.043 Uani 1 1 d . . . H22 H 0.2506 0.6050 0.7600 0.052 Uiso 1 1 calc R . . C167 C 0.0509(6) 0.8933(14) 0.5249(12) 0.037 Uani 1 1 d . . . C25 C 0.1819(7) 0.5298(14) 0.8058(12) 0.041 Uani 1 1 d . . . H25 H 0.1644 0.5104 0.8177 0.049 Uiso 1 1 calc R . . C192 C 0.0190(7) 0.8872(14) 0.3097(12) 0.039 Uani 1 1 d . . . C39 C 0.2297(7) 0.9086(15) 0.7862(13) 0.044 Uani 1 1 d . . . C186 C 0.0002(8) 0.4926(17) 0.5839(15) 0.054 Uani 1 1 d . . . C23 C 0.2368(7) 0.5442(14) 0.8146(13) 0.041 Uani 1 1 d . . . H23 H 0.2564 0.5340 0.8308 0.049 Uiso 1 1 calc R . . C193 C 0.0013(7) 0.8558(15) 0.3392(13) 0.045 Uani 1 1 d . . . H193 H -0.0180 0.8435 0.3229 0.054 Uiso 1 1 calc R . . C40 C 0.2602(7) 0.9289(15) 0.7922(13) 0.044 Uani 1 1 d . . . H40 H 0.2733 0.9189 0.7624 0.053 Uiso 1 1 calc R . . C168 C 0.0419(8) 0.9507(17) 0.5107(16) 0.059 Uani 1 1 d . . . H168 H 0.0346 0.9631 0.4722 0.071 Uiso 1 1 calc R . . C26 C 0.1794(6) 0.5730(13) 0.7611(12) 0.035 Uani 1 1 d . . . H26 H 0.1607 0.5806 0.7398 0.042 Uiso 1 1 calc R . . C60 C 0.1174(5) 0.6888(12) 0.5514(10) 0.021 Uani 1 1 d . . . C21 C 0.2053(6) 0.6046(13) 0.7489(12) 0.035 Uani 1 1 d . . . C42 C 0.2539(9) 0.9769(18) 0.8815(16) 0.063 Uani 1 1 d . . . C180 C 0.0485(7) 0.7550(15) 0.9654(13) 0.045 Uani 1 1 d . . . C45 C 0.1409(5) 0.8208(12) 0.7546(10) 0.026 Uani 1 1 d . . . C44 C 0.2114(8) 0.9291(15) 0.8275(14) 0.049 Uani 1 1 d . . . H44 H 0.1904 0.9211 0.8231 0.059 Uiso 1 1 calc R . . C187 C -0.0131(8) 0.5404(15) 0.6112(14) 0.048 Uani 1 1 d . . . H187 H -0.0330 0.5362 0.6231 0.057 Uiso 1 1 calc R . . C190 C 0.0557(7) 0.8945(15) 0.3904(13) 0.046 Uani 1 1 d . . . H190 H 0.0745 0.9087 0.4070 0.055 Uiso 1 1 calc R . . C24 C 0.2111(7) 0.5146(15) 0.8340(13) 0.043 Uani 1 1 d . . . C179 C 0.0719(8) 0.7221(16) 0.9439(14) 0.050 Uani 1 1 d . . . H179 H 0.0828 0.6925 0.9666 0.060 Uiso 1 1 calc R . . C80 C 0.1323(7) 0.7107(15) 1.1138(13) 0.042 Uani 1 1 d . . . C146 C 0.1760(3) 1.2214(7) 0.7042(7) 0.044 Uani 1 1 d G . . C137 C 0.1589(4) 1.1902(7) 0.6608(7) 0.040 Uani 1 1 d G . . C138 C 0.1301(4) 1.2101(8) 0.6424(7) 0.042 Uani 1 1 d G . . H138 H 0.1184 1.1888 0.6127 0.050 Uiso 1 1 calc R . . C139 C 0.1186(3) 1.2612(8) 0.6673(7) 0.060 Uani 1 1 d G . . H139 H 0.0989 1.2748 0.6547 0.072 Uiso 1 1 calc R . . C140 C 0.1357(3) 1.2925(6) 0.7107(6) 0.067 Uani 1 1 d G . . C145 C 0.1644(3) 1.2726(6) 0.7291(5) 0.045 Uani 1 1 d G . . C144 C 0.1815(3) 1.3038(8) 0.7725(7) 0.059 Uani 1 1 d G . . H144 H 0.2012 1.2902 0.7851 0.071 Uiso 1 1 calc R . . C143 C 0.1700(4) 1.3550(8) 0.7975(7) 0.062 Uani 1 1 d G . . H143 H 0.1817 1.3763 0.8272 0.075 Uiso 1 1 calc R . . C142 C 0.1413(5) 1.3748(7) 0.7791(9) 0.074 Uani 1 1 d G . . H142 H 0.1334 1.4098 0.7961 0.089 Uiso 1 1 calc R . . C141 C 0.1241(4) 1.3436(7) 0.7357(9) 0.092 Uani 1 1 d G . . H141 H 0.1045 1.3572 0.7231 0.110 Uiso 1 1 calc R . . C43 C 0.2232(8) 0.9617(17) 0.8762(16) 0.059 Uani 1 1 d . . . H43 H 0.2105 0.9737 0.9059 0.070 Uiso 1 1 calc R . . C172 C 0.0713(6) 0.9251(12) 0.7134(11) 0.027 Uani 1 1 d . . . C173 C 0.0728(9) 0.9439(19) 0.7757(16) 0.063 Uani 1 1 d . . . H173 H 0.0721 0.9837 0.7902 0.075 Uiso 1 1 calc R . . Cl1 Cl 0.2123(2) 0.4677(4) 0.8931(4) 0.058 Uani 1 1 d . . . Cl4 Cl 0.2679(3) 1.0191(5) 0.9418(5) 0.080 Uani 1 1 d . . . O5 O 0.1279(4) 0.8135(9) 0.2827(7) 0.033 Uani 1 1 d . . . C41 C 0.2715(9) 0.9637(18) 0.8413(15) 0.060 Uani 1 1 d . . . H41 H 0.2918 0.9769 0.8443 0.071 Uiso 1 1 calc R . . C166 C 0.0465(6) 0.8445(13) 0.4859(11) 0.030 Uani 1 1 d . . . C81 C 0.1200(9) 0.6857(18) 1.1652(16) 0.060 Uani 1 1 d . . . H81 H 0.1031 0.7043 1.1809 0.072 Uiso 1 1 calc R . . C124 C 0.1198(10) 0.954(2) 0.1163(17) 0.072 Uani 1 1 d . . . H124 H 0.1395 0.9699 0.1244 0.087 Uiso 1 1 calc R . . C82 C 0.1320(9) 0.6367(19) 1.1914(18) 0.070 Uani 1 1 d . . . H82 H 0.1238 0.6218 1.2260 0.084 Uiso 1 1 calc R . . C123 C 0.1018(11) 0.975(2) 0.068(2) 0.087 Uani 1 1 d . . . H123 H 0.1085 1.0086 0.0469 0.104 Uiso 1 1 calc R . . C122 C 0.0750(13) 0.950(2) 0.050(2) 0.101 Uani 1 1 d . . . H122 H 0.0651 0.9598 0.0126 0.121 Uiso 1 1 calc R . . C196 C 0.0801(5) 1.0731(11) 0.6904(13) 0.087 Uani 1 1 d G . . H196 H 0.1006 1.0609 0.6924 0.104 Uiso 1 1 calc R . . C195 C 0.0574(7) 1.0317(9) 0.6769(14) 0.087 Uani 1 1 d G . . C200 C 0.0274(6) 1.0496(9) 0.6740(14) 0.087 Uani 1 1 d G . . H200 H 0.0119 1.0212 0.6648 0.104 Uiso 1 1 calc R . . C199 C 0.0202(4) 1.1090(10) 0.6846(13) 0.087 Uani 1 1 d GD . . H199 H -0.0003 1.1212 0.6827 0.104 Uiso 1 1 calc R . . C198 C 0.0429(5) 1.1505(8) 0.6981(14) 0.087 Uani 1 1 d GD . . C197 C 0.0729(4) 1.1325(10) 0.7010(13) 0.087 Uani 1 1 d GD . . H197 H 0.0884 1.1609 0.7103 0.104 Uiso 1 1 calc R . . C100 C 0.0600(9) 0.3534(17) 0.5829(15) 0.059 Uani 1 1 d . . . H100 H 0.0417 0.3459 0.6005 0.071 Uiso 1 1 calc R . . C97 C 0.1150(7) 0.3727(15) 0.5325(13) 0.043 Uani 1 1 d . . . C99 C 0.0793(8) 0.3983(17) 0.6059(15) 0.055 Uani 1 1 d . . . H99 H 0.0742 0.4224 0.6382 0.066 Uiso 1 1 calc R . . C101 C 0.0675(6) 0.3194(13) 0.5339(10) 0.065 Uani 1 1 d G . . C106 C 0.0939(5) 0.3302(12) 0.5068(11) 0.066 Uani 1 1 d G . . C105 C 0.0997(6) 0.2998(15) 0.4554(11) 0.075 Uani 1 1 d G . . H105 H 0.1178 0.3072 0.4369 0.090 Uiso 1 1 calc R . . C104 C 0.0790(8) 0.2586(15) 0.4311(12) 0.138 Uani 1 1 d G . . H104 H 0.0829 0.2378 0.3959 0.166 Uiso 1 1 calc R . . C103 C 0.0525(8) 0.2477(15) 0.4581(16) 0.130 Uani 1 1 d G . . H103 H 0.0384 0.2195 0.4415 0.156 Uiso 1 1 calc R . . C102 C 0.0467(6) 0.2781(16) 0.5096(15) 0.122 Uani 1 1 d G . . H102 H 0.0287 0.2707 0.5281 0.146 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Dy2 0.024 0.024 0.024 0.000 0.002 0.000 Dy1 0.025 0.025 0.025 0.000 0.002 0.000 C62 0.023 0.023 0.023 0.000 0.002 0.000 C67 0.025 0.025 0.025 0.000 0.002 0.000 C46 0.021 0.021 0.021 0.000 0.001 0.000 N6 0.030 0.030 0.030 0.000 0.002 0.000 C54 0.030 0.030 0.030 0.000 0.002 0.000 C68 0.018 0.018 0.018 0.000 0.001 0.000 N12 0.025 0.025 0.025 0.000 0.002 0.000 N2 0.015 0.015 0.015 0.000 0.001 0.000 C51 0.027 0.027 0.027 0.000 0.002 0.000 C160 0.027 0.027 0.027 0.000 0.002 0.000 N3 0.031 0.031 0.031 0.000 0.002 0.000 C70 0.038 0.038 0.038 0.000 0.003 0.000 N11 0.013 0.013 0.013 0.000 0.001 0.000 C12 0.022 0.022 0.022 0.000 0.002 0.000 N8 0.020 0.020 0.020 0.000 0.001 0.000 C164 0.035 0.035 0.035 0.000 0.002 0.000 C63 0.036 0.036 0.036 0.000 0.003 0.000 O1 0.035 0.035 0.035 0.000 0.003 0.000 O8 0.038 0.038 0.038 0.000 0.003 0.000 O3 0.039 0.039 0.039 0.000 0.003 0.000 C53 0.035 0.035 0.035 0.000 0.003 0.000 C59 0.028 0.028 0.028 0.000 0.002 0.000 C1 0.032 0.032 0.032 0.000 0.002 0.000 N4 0.022 0.022 0.022 0.000 0.002 0.000 C4 0.032 0.032 0.032 0.000 0.002 0.000 C52 0.026 0.026 0.026 0.000 0.002 0.000 C69 0.024 0.024 0.024 0.000 0.002 0.000 O4 0.031 0.031 0.031 0.000 0.002 0.000 O6 0.037 0.037 0.037 0.000 0.003 0.000 C20 0.021 0.021 0.021 0.000 0.002 0.000 C74 0.033 0.033 0.033 0.000 0.002 0.000 O2 0.039 0.039 0.039 0.000 0.003 0.000 C72 0.032 0.032 0.032 0.000 0.002 0.000 C165 0.043 0.043 0.043 0.000 0.003 0.000 O7 0.035 0.035 0.035 0.000 0.002 0.000 C16 0.021 0.021 0.021 0.000 0.001 0.000 C75 0.034 0.034 0.034 0.000 0.002 0.000 C61 0.030 0.030 0.030 0.000 0.002 0.000 C57 0.027 0.027 0.027 0.000 0.002 0.000 C117 0.039 0.039 0.039 0.000 0.003 0.000 C55 0.029 0.029 0.029 0.000 0.002 0.000 C64 0.027 0.027 0.027 0.000 0.002 0.000 C86 0.040 0.040 0.040 0.000 0.003 0.000 C3 0.037 0.037 0.037 0.000 0.003 0.000 C11 0.024 0.024 0.024 0.000 0.002 0.000 C6 0.023 0.023 0.023 0.000 0.002 0.000 C13 0.027 0.027 0.027 0.000 0.002 0.000 C9 0.017 0.017 0.017 0.000 0.001 0.000 C33 0.031 0.031 0.031 0.000 0.002 0.000 C2 0.036 0.036 0.036 0.000 0.003 0.000 C8 0.033 0.033 0.033 0.000 0.002 0.000 C73 0.032 0.032 0.032 0.000 0.002 0.000 C18 0.043 0.043 0.043 0.000 0.003 0.000 C157 0.040 0.040 0.040 0.000 0.003 0.000 C178 0.043 0.043 0.043 0.000 0.003 0.000 C7 0.036 0.036 0.036 0.000 0.003 0.000 C66 0.028 0.028 0.028 0.000 0.002 0.000 C112 0.049 0.049 0.049 0.000 0.004 0.000 C30 0.042 0.042 0.042 0.000 0.003 0.000 C47 0.031 0.031 0.031 0.000 0.002 0.000 C58 0.024 0.024 0.024 0.000 0.002 0.000 C14 0.035 0.035 0.035 0.000 0.003 0.000 C17 0.042 0.042 0.042 0.000 0.003 0.000 N14 0.030 0.030 0.030 0.000 0.002 0.000 N9 0.018 0.018 0.018 0.000 0.001 0.000 N7 0.048 0.048 0.048 0.000 0.003 0.000 C158 0.047 0.047 0.047 0.000 0.003 0.000 C38 0.036 0.036 0.036 0.000 0.003 0.000 N15 0.025 0.025 0.025 0.000 0.002 0.000 C159 0.046 0.046 0.046 0.000 0.003 0.000 C37 0.055 0.055 0.055 0.000 0.004 0.000 C15 0.028 0.028 0.028 0.000 0.002 0.000 C71 0.027 0.027 0.027 0.000 0.002 0.000 C162 0.019 0.019 0.019 0.000 0.001 0.000 C85 0.042 0.042 0.042 0.000 0.003 0.000 C56 0.030 0.030 0.030 0.000 0.002 0.000 C83 0.057 0.057 0.057 0.000 0.004 0.000 C78 0.046 0.046 0.046 0.000 0.003 0.000 C35 0.037 0.037 0.037 0.000 0.003 0.000 C118 0.048 0.048 0.048 0.000 0.003 0.000 C176 0.027 0.027 0.027 0.000 0.002 0.000 C113 0.059 0.059 0.059 0.000 0.004 0.000 C65 0.023 0.023 0.023 0.000 0.002 0.000 C5 0.037 0.037 0.037 0.000 0.003 0.000 C177 0.041 0.041 0.041 0.000 0.003 0.000 N16 0.037 0.037 0.037 0.000 0.003 0.000 C48 0.031 0.031 0.031 0.000 0.002 0.000 C32 0.040 0.040 0.040 0.000 0.003 0.000 C126 0.040 0.040 0.040 0.000 0.003 0.000 C107 0.040 0.040 0.040 0.000 0.003 0.000 C161 0.031 0.031 0.031 0.000 0.002 0.000 C171 0.042 0.042 0.042 0.000 0.003 0.000 C10 0.030 0.030 0.030 0.000 0.002 0.000 C77 0.033 0.033 0.033 0.000 0.002 0.000 C170 0.044 0.044 0.044 0.000 0.003 0.000 C183 0.038 0.038 0.038 0.000 0.003 0.000 C50 0.031 0.031 0.031 0.000 0.002 0.000 C49 0.037 0.037 0.037 0.000 0.003 0.000 C34 0.042 0.042 0.042 0.000 0.003 0.000 C163 0.030 0.030 0.030 0.000 0.002 0.000 C76 0.026 0.026 0.026 0.000 0.002 0.000 C27 0.029 0.029 0.029 0.000 0.002 0.000 C36 0.053 0.053 0.053 0.000 0.004 0.000 C108 0.036 0.036 0.036 0.000 0.003 0.000 C182 0.053 0.053 0.053 0.000 0.004 0.000 C28 0.037 0.037 0.037 0.000 0.003 0.000 C147 0.035 0.035 0.035 0.000 0.003 0.000 C148 0.035 0.035 0.035 0.000 0.003 0.000 C149 0.046 0.046 0.046 0.000 0.003 0.000 C150 0.058 0.058 0.058 0.000 0.004 0.000 C151 0.039 0.039 0.039 0.000 0.003 0.000 C156 0.043 0.043 0.043 0.000 0.003 0.000 C155 0.056 0.056 0.056 0.000 0.004 0.000 C154 0.053 0.053 0.053 0.000 0.004 0.000 C153 0.062 0.062 0.062 0.000 0.004 0.000 C152 0.047 0.047 0.047 0.000 0.003 0.000 C110 0.040 0.040 0.040 0.000 0.003 0.000 C111 0.038 0.038 0.038 0.000 0.003 0.000 C181 0.054 0.054 0.054 0.000 0.004 0.000 C95 0.055 0.055 0.055 0.000 0.004 0.000 C94 0.068 0.068 0.068 0.000 0.005 0.000 C93 0.075 0.075 0.075 0.000 0.005 0.000 C92 0.086 0.086 0.086 0.000 0.006 0.000 C91 0.048 0.048 0.048 0.000 0.003 0.000 C96 0.056 0.056 0.056 0.000 0.004 0.000 C87 0.035 0.035 0.035 0.000 0.002 0.000 C88 0.044 0.044 0.044 0.000 0.003 0.000 C89 0.059 0.059 0.059 0.000 0.004 0.000 C90 0.056 0.056 0.056 0.000 0.004 0.000 C125 0.048 0.048 0.048 0.000 0.003 0.000 C116 0.041 0.041 0.041 0.000 0.003 0.000 C115 0.059 0.059 0.059 0.000 0.004 0.000 C175 0.040 0.040 0.040 0.000 0.003 0.000 C84 0.053 0.053 0.053 0.000 0.004 0.000 C184 0.036 0.036 0.036 0.000 0.003 0.000 C29 0.041 0.041 0.041 0.000 0.003 0.000 C31 0.036 0.036 0.036 0.000 0.003 0.000 C109 0.041 0.041 0.041 0.000 0.003 0.000 C19 0.037 0.037 0.037 0.000 0.003 0.000 C169 0.060 0.060 0.060 0.000 0.004 0.000 C185 0.043 0.043 0.043 0.000 0.003 0.000 C120 0.057 0.057 0.057 0.000 0.004 0.000 N5 0.028 0.028 0.028 0.000 0.002 0.000 C127 0.043 0.043 0.043 0.000 0.003 0.000 C128 0.053 0.053 0.053 0.000 0.004 0.000 C129 0.037 0.037 0.037 0.000 0.003 0.000 C130 0.049 0.049 0.049 0.000 0.003 0.000 C131 0.049 0.049 0.049 0.000 0.003 0.000 C136 0.041 0.041 0.041 0.000 0.003 0.000 C135 0.051 0.051 0.051 0.000 0.004 0.000 C134 0.068 0.068 0.068 0.000 0.005 0.000 C133 0.059 0.059 0.059 0.000 0.004 0.000 C132 0.054 0.054 0.054 0.000 0.004 0.000 C79 0.043 0.043 0.043 0.000 0.003 0.000 C121 0.073 0.073 0.073 0.000 0.005 0.000 C114 0.078 0.078 0.078 0.000 0.006 0.000 C119 0.064 0.064 0.064 0.000 0.005 0.000 N1 0.042 0.042 0.042 0.000 0.003 0.000 C174 0.043 0.043 0.043 0.000 0.003 0.000 C98 0.043 0.043 0.043 0.000 0.003 0.000 N13 0.026 0.026 0.026 0.000 0.002 0.000 Cl3 0.075 0.075 0.075 0.000 0.005 0.000 Cl5 0.065 0.065 0.065 0.000 0.005 0.000 Cl8 0.065 0.065 0.065 0.000 0.005 0.000 Cl6 0.055 0.055 0.055 0.000 0.004 0.000 Cl2 0.055 0.055 0.055 0.000 0.004 0.000 Cl7 0.186 0.186 0.186 0.000 0.013 0.000 C189 0.028 0.028 0.028 0.000 0.002 0.000 C194 0.035 0.035 0.035 0.000 0.003 0.000 N10 0.027 0.027 0.027 0.000 0.002 0.000 C188 0.044 0.044 0.044 0.000 0.003 0.000 C191 0.036 0.036 0.036 0.000 0.003 0.000 C22 0.043 0.043 0.043 0.000 0.003 0.000 C167 0.037 0.037 0.037 0.000 0.003 0.000 C25 0.041 0.041 0.041 0.000 0.003 0.000 C192 0.039 0.039 0.039 0.000 0.003 0.000 C39 0.044 0.044 0.044 0.000 0.003 0.000 C186 0.054 0.054 0.054 0.000 0.004 0.000 C23 0.041 0.041 0.041 0.000 0.003 0.000 C193 0.045 0.045 0.045 0.000 0.003 0.000 C40 0.044 0.044 0.044 0.000 0.003 0.000 C168 0.059 0.059 0.059 0.000 0.004 0.000 C26 0.035 0.035 0.035 0.000 0.002 0.000 C60 0.021 0.021 0.021 0.000 0.002 0.000 C21 0.035 0.035 0.035 0.000 0.003 0.000 C42 0.063 0.063 0.063 0.000 0.004 0.000 C180 0.045 0.045 0.045 0.000 0.003 0.000 C45 0.026 0.026 0.026 0.000 0.002 0.000 C44 0.049 0.049 0.049 0.000 0.004 0.000 C187 0.048 0.048 0.048 0.000 0.003 0.000 C190 0.046 0.046 0.046 0.000 0.003 0.000 C24 0.043 0.043 0.043 0.000 0.003 0.000 C179 0.050 0.050 0.050 0.000 0.004 0.000 C80 0.042 0.042 0.042 0.000 0.003 0.000 C146 0.044 0.044 0.044 0.000 0.003 0.000 C137 0.040 0.040 0.040 0.000 0.003 0.000 C138 0.042 0.042 0.042 0.000 0.003 0.000 C139 0.060 0.060 0.060 0.000 0.004 0.000 C140 0.067 0.067 0.067 0.000 0.005 0.000 C145 0.045 0.045 0.045 0.000 0.003 0.000 C144 0.059 0.059 0.059 0.000 0.004 0.000 C143 0.062 0.062 0.062 0.000 0.004 0.000 C142 0.074 0.074 0.074 0.000 0.005 0.000 C141 0.092 0.092 0.092 0.000 0.007 0.000 C43 0.059 0.059 0.059 0.000 0.004 0.000 C172 0.027 0.027 0.027 0.000 0.002 0.000 C173 0.063 0.063 0.063 0.000 0.004 0.000 Cl1 0.058 0.058 0.058 0.000 0.004 0.000 Cl4 0.080 0.080 0.080 0.000 0.006 0.000 O5 0.033 0.033 0.033 0.000 0.002 0.000 C41 0.060 0.060 0.060 0.000 0.004 0.000 C166 0.030 0.030 0.030 0.000 0.002 0.000 C81 0.060 0.060 0.060 0.000 0.004 0.000 C124 0.072 0.072 0.072 0.000 0.005 0.000 C82 0.070 0.070 0.070 0.000 0.005 0.000 C123 0.087 0.087 0.087 0.000 0.006 0.000 C122 0.101 0.101 0.101 0.000 0.007 0.000 C196 0.087 0.087 0.087 0.000 0.006 0.000 C195 0.087 0.087 0.087 0.000 0.006 0.000 C200 0.087 0.087 0.087 0.000 0.006 0.000 C199 0.087 0.087 0.087 0.000 0.006 0.000 C198 0.087 0.087 0.087 0.000 0.006 0.000 C197 0.087 0.087 0.087 0.000 0.006 0.000 C100 0.059 0.059 0.059 0.000 0.004 0.000 C97 0.043 0.043 0.043 0.000 0.003 0.000 C99 0.055 0.055 0.055 0.000 0.004 0.000 C101 0.065 0.065 0.065 0.000 0.005 0.000 C106 0.066 0.066 0.066 0.000 0.005 0.000 C105 0.075 0.075 0.075 0.000 0.005 0.000 C104 0.138 0.138 0.138 0.000 0.010 0.000 C103 0.130 0.130 0.130 0.000 0.009 0.000 C102 0.122 0.122 0.122 0.000 0.009 0.000 _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 Dy2 N13 2.30(2) . ? Dy2 N14 2.40(2) . ? Dy2 N15 2.44(2) . ? Dy2 N16 2.45(2) . ? Dy2 N11 2.512(18) . ? Dy2 N7 2.53(3) . ? Dy2 N9 2.552(17) . ? Dy2 N5 2.58(2) . ? Dy2 Dy1 3.7177(19) . ? Dy1 N3 2.313(19) . ? Dy1 N1 2.37(2) . ? Dy1 N2 2.371(19) . ? Dy1 N4 2.39(2) . ? Dy1 N5 2.77(2) . ? Dy1 N9 2.791(17) . ? Dy1 N7 2.80(3) . ? Dy1 N11 2.814(18) . ? C62 C67 1.35(4) . ? C62 C63 1.40(3) . ? C62 C61 1.52(4) . ? C67 C68 1.45(3) . ? C67 C66 1.47(4) . ? C46 C51 1.36(4) . ? C46 C47 1.42(3) . ? C46 C45 1.49(3) . ? N6 C53 1.31(4) . ? N6 C52 1.37(3) . ? C54 C59 1.35(4) . ? C54 C55 1.36(4) . ? C54 C53 1.51(4) . ? C68 N10 1.22(3) . ? C68 N9 1.47(3) . ? N12 C45 1.23(3) . ? N12 C76 1.38(3) . ? N2 C6 1.37(3) . ? N2 C9 1.38(3) . ? C51 C50 1.41(4) . ? C51 C52 1.49(3) . ? C160 C161 1.43(4) . ? C160 N13 1.44(3) . ? C160 C159 1.46(4) . ? N3 C14 1.44(4) . ? N3 C11 1.46(3) . ? C70 C71 1.39(4) . ? C70 C75 1.41(4) . ? C70 C69 1.42(4) . ? N11 C76 1.33(3) . ? N11 C69 1.44(3) . ? C12 C13 1.35(4) . ? C12 C11 1.50(3) . ? N8 C61 1.19(3) . ? N8 C60 1.43(3) . ? C164 C163 1.35(4) . ? C164 C165 1.46(4) . ? C63 C64 1.46(4) . ? O1 C48 1.37(3) . ? O1 C77 1.41(3) . ? O8 C148 1.38(2) . ? O8 C73 1.39(3) . ? O3 C56 1.33(3) . ? O3 C98 1.39(4) . ? C53 N7 1.38(4) . ? C59 C60 1.37(4) . ? C59 C58 1.41(4) . ? C1 C20 1.34(4) . ? C1 N1 1.44(4) . ? C1 C2 1.44(4) . ? N4 C19 1.31(3) . ? N4 C16 1.43(3) . ? C4 C5 1.39(4) . ? C4 C3 1.41(4) . ? C4 N1 1.43(4) . ? C52 N5 1.29(3) . ? C69 N10 1.33(3) . ? O4 C57 1.39(3) . ? O4 C108 1.43(3) . ? O6 C128 1.33(2) . ? O6 C65 1.39(3) . ? C20 C39 1.42(4) . ? C20 C19 1.49(4) . ? C74 C73 1.32(4) . ? C74 C75 1.47(4) . ? O2 C49 1.39(3) . ? O2 C88 1.42(2) . ? C72 C71 1.38(4) . ? C72 C73 1.40(4) . ? C72 O7 1.41(3) . ? C165 N14 1.37(4) . ? C165 C166 1.41(4) . ? O7 C137 1.38(2) . ? C16 C15 1.39(3) . ? C16 C17 1.43(4) . ? C75 C76 1.41(4) . ? C61 N9 1.49(3) . ? C57 C58 1.34(4) . ? C57 C56 1.44(4) . ? C117 C126 1.39(4) . ? C117 O5 1.39(3) . ? C117 C118 1.43(4) . ? C55 C56 1.40(4) . ? C64 C65 1.35(4) . ? C64 O5 1.38(3) . ? C86 C77 1.31(4) . ? C86 C85 1.49(4) . ? C86 C87 1.51(3) . ? C3 C2 1.34(4) . ? C11 C10 1.34(4) . ? C6 C5 1.38(4) . ? C6 C7 1.49(4) . ? C13 C14 1.46(4) . ? C9 C10 1.36(3) . ? C9 C8 1.41(4) . ? C33 C34 1.39(4) . ? C33 C38 1.46(4) . ? C33 C15 1.46(4) . ? C8 C7 1.44(4) . ? C18 C17 1.37(4) . ? C18 C19 1.44(4) . ? C157 C176 1.44(4) . ? C157 N13 1.46(4) . ? C157 C158 1.48(5) . ? C178 C177 1.41(4) . ? C178 C179 1.46(4) . ? C66 C65 1.38(3) . ? C112 C113 1.34(5) . ? C112 C111 1.41(4) . ? C30 C29 1.34(4) . ? C30 C31 1.47(4) . ? C30 Cl2 1.74(3) . ? C47 C48 1.40(4) . ? C14 C15 1.26(4) . ? N14 C162 1.34(3) . ? N7 C60 1.40(4) . ? C158 C159 1.36(4) . ? C38 C37 1.37(5) . ? N15 C170 1.33(4) . ? N15 C167 1.34(3) . ? C37 C36 1.30(5) . ? C162 C163 1.43(3) . ? C162 C161 1.50(4) . ? C85 C84 1.37(5) . ? C85 C80 1.39(4) . ? C83 C84 1.33(5) . ? C83 C82 1.45(5) . ? C78 C79 1.41(4) . ? C78 C77 1.43(4) . ? C35 C36 1.38(5) . ? C35 C34 1.39(4) . ? C118 C119 1.35(5) . ? C176 C175 1.27(4) . ? C176 C177 1.56(4) . ? C113 C114 1.50(5) . ? C5 C21 1.47(4) . ? C177 C182 1.32(4) . ? N16 C172 1.30(3) . ? N16 C175 1.41(4) . ? C48 C49 1.45(4) . ? C32 C31 1.32(4) . ? C32 C27 1.40(4) . ? C126 C125 1.40(4) . ? C126 C127 1.51(3) . ? C107 C108 1.27(4) . ? C107 C116 1.41(4) . ? C107 C97 1.54(4) . ? C161 C183 1.44(4) . ? C171 C195 1.46(4) . ? C171 C170 1.50(4) . ? C171 C172 1.52(4) . ? C10 C27 1.52(4) . ? C170 C169 1.47(5) . ? C183 C188 1.38(4) . ? C183 C184 1.38(4) . ? C50 C49 1.41(4) . ? C27 C28 1.42(4) . ? C36 Cl3 1.78(4) . ? C108 C109 1.43(4) . ? C182 C181 1.42(4) . ? C28 C29 1.37(4) . ? C147 C148 1.3900 . ? C147 C156 1.3900 . ? C147 C146 1.520(16) . ? C148 C149 1.3900 . ? C149 C150 1.3900 . ? C150 C151 1.3900 . ? C151 C156 1.3900 . ? C151 C152 1.3900 . ? C156 C155 1.3900 . ? C155 C154 1.3900 . ? C154 C153 1.3900 . ? C153 C152 1.3900 . ? C110 C111 1.34(4) . ? C110 C109 1.34(4) . ? C111 C116 1.50(4) . ? C181 C180 1.39(5) . ? C95 C94 1.3900 . ? C95 C96 1.3900 . ? C94 C93 1.3900 . ? C93 C92 1.3900 . ? C92 C91 1.3900 . ? C91 C96 1.3900 . ? C91 C90 1.3900 . ? C96 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C125 C124 1.41(5) . ? C125 C120 1.49(5) . ? C116 C115 1.37(5) . ? C115 C114 1.45(6) . ? C175 C174 1.41(4) . ? C184 C185 1.45(4) . ? C169 C168 1.32(5) . ? C185 C186 1.39(5) . ? C120 C121 1.41(5) . ? C120 C119 1.49(5) . ? N5 C45 1.46(3) . ? C127 C128 1.3900 . ? C127 C136 1.3900 . ? C128 C129 1.3900 . ? C129 C130 1.3900 . ? C130 C131 1.3900 . ? C131 C136 1.3900 . ? C131 C132 1.3900 . ? C136 C135 1.3900 . ? C135 C134 1.3900 . ? C134 C133 1.3900 . ? C133 C132 1.3900 . ? C79 C80 1.39(4) . ? C121 C122 1.35(6) . ? C174 C173 1.21(5) . ? C98 C97 1.35(4) . ? C98 C99 1.45(5) . ? Cl5 C186 1.66(4) . ? Cl8 C180 1.77(3) . ? Cl6 C192 1.79(3) . ? Cl7 C198 1.722(12) . ? C189 C194 1.35(4) . ? C189 C190 1.40(4) . ? C189 C166 1.47(3) . ? C194 C193 1.36(4) . ? C188 C187 1.37(4) . ? C191 C190 1.36(4) . ? C191 C192 1.38(4) . ? C22 C23 1.33(4) . ? C22 C21 1.38(4) . ? C167 C168 1.37(5) . ? C167 C166 1.41(4) . ? C25 C26 1.40(4) . ? C25 C24 1.45(4) . ? C192 C193 1.28(4) . ? C39 C44 1.37(4) . ? C39 C40 1.43(4) . ? C186 C187 1.39(5) . ? C23 C24 1.42(4) . ? C40 C41 1.42(5) . ? C26 C21 1.40(4) . ? C42 C41 1.28(5) . ? C42 C43 1.41(5) . ? C42 Cl4 1.74(4) . ? C180 C179 1.39(5) . ? C44 C43 1.40(5) . ? C24 Cl1 1.70(3) . ? C80 C81 1.44(5) . ? C146 C137 1.3900 . ? C146 C145 1.3900 . ? C137 C138 1.3900 . ? C138 C139 1.3900 . ? C139 C140 1.3900 . ? C140 C145 1.3900 . ? C140 C141 1.3900 . ? C145 C144 1.3900 . ? C144 C143 1.3900 . ? C143 C142 1.3900 . ? C142 C141 1.3900 . ? C172 C173 1.47(4) . ? C81 C82 1.34(5) . ? C124 C123 1.39(6) . ? C123 C122 1.36(7) . ? C196 C195 1.3900 . ? C196 C197 1.3900 . ? C195 C200 1.3900 . ? C200 C199 1.3900 . ? C199 C198 1.3900 . ? C198 C197 1.3900 . ? C100 C99 1.40(5) . ? C100 C101 1.41(4) . ? C97 C106 1.43(4) . ? C101 C106 1.3900 . ? C101 C102 1.3900 . ? C106 C105 1.3900 . ? C105 C104 1.3900 . ? C104 C103 1.3900 . ? C103 C102 1.3900 . ? 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 N13 Dy2 N14 76.3(7) . . ? N13 Dy2 N15 116.6(7) . . ? N14 Dy2 N15 73.9(7) . . ? N13 Dy2 N16 73.9(8) . . ? N14 Dy2 N16 121.0(7) . . ? N15 Dy2 N16 76.0(7) . . ? N13 Dy2 N11 138.5(6) . . ? N14 Dy2 N11 145.2(6) . . ? N15 Dy2 N11 86.4(6) . . ? N16 Dy2 N11 79.7(7) . . ? N13 Dy2 N7 85.9(8) . . ? N14 Dy2 N7 80.9(8) . . ? N15 Dy2 N7 140.0(7) . . ? N16 Dy2 N7 144.0(8) . . ? N11 Dy2 N7 97.9(7) . . ? N13 Dy2 N9 145.9(7) . . ? N14 Dy2 N9 83.6(6) . . ? N15 Dy2 N9 82.8(6) . . ? N16 Dy2 N9 140.1(7) . . ? N11 Dy2 N9 65.4(6) . . ? N7 Dy2 N9 63.7(8) . . ? N13 Dy2 N5 81.8(7) . . ? N14 Dy2 N5 139.4(7) . . ? N15 Dy2 N5 146.7(7) . . ? N16 Dy2 N5 83.9(7) . . ? N11 Dy2 N5 63.8(6) . . ? N7 Dy2 N5 63.7(8) . . ? N9 Dy2 N5 96.8(6) . . ? N13 Dy2 Dy1 121.3(5) . . ? N14 Dy2 Dy1 119.8(5) . . ? N15 Dy2 Dy1 122.1(5) . . ? N16 Dy2 Dy1 119.2(5) . . ? N11 Dy2 Dy1 49.2(4) . . ? N7 Dy2 Dy1 48.8(6) . . ? N9 Dy2 Dy1 48.6(4) . . ? N5 Dy2 Dy1 48.2(4) . . ? N3 Dy1 N1 120.9(8) . . ? N3 Dy1 N2 76.1(7) . . ? N1 Dy1 N2 75.7(7) . . ? N3 Dy1 N4 75.4(7) . . ? N1 Dy1 N4 76.0(8) . . ? N2 Dy1 N4 120.4(7) . . ? N3 Dy1 N5 163.4(6) . . ? N1 Dy1 N5 75.2(7) . . ? N2 Dy1 N5 106.2(6) . . ? N4 Dy1 N5 115.4(6) . . ? N3 Dy1 N9 77.0(6) . . ? N1 Dy1 N9 161.9(7) . . ? N2 Dy1 N9 114.4(6) . . ? N4 Dy1 N9 108.4(6) . . ? N5 Dy1 N9 87.3(5) . . ? N3 Dy1 N7 107.9(8) . . ? N1 Dy1 N7 114.4(8) . . ? N2 Dy1 N7 76.5(7) . . ? N4 Dy1 N7 162.7(7) . . ? N5 Dy1 N7 57.9(7) . . ? N9 Dy1 N7 57.3(7) . . ? N3 Dy1 N11 116.2(7) . . ? N1 Dy1 N11 106.8(7) . . ? N2 Dy1 N11 160.8(6) . . ? N4 Dy1 N11 78.2(6) . . ? N5 Dy1 N11 57.7(6) . . ? N9 Dy1 N11 58.5(5) . . ? N7 Dy1 N11 85.3(7) . . ? N3 Dy1 Dy2 120.2(5) . . ? N1 Dy1 Dy2 118.9(6) . . ? N2 Dy1 Dy2 119.2(4) . . ? N4 Dy1 Dy2 120.4(5) . . ? N5 Dy1 Dy2 44.0(4) . . ? N9 Dy1 Dy2 43.3(4) . . ? N7 Dy1 Dy2 42.8(6) . . ? N11 Dy1 Dy2 42.5(4) . . ? C67 C62 C63 127(3) . . ? C67 C62 C61 109(2) . . ? C63 C62 C61 124(2) . . ? C62 C67 C68 112(2) . . ? C62 C67 C66 118(2) . . ? C68 C67 C66 129(2) . . ? C51 C46 C47 128(2) . . ? C51 C46 C45 110(2) . . ? C47 C46 C45 122(2) . . ? C53 N6 C52 113(2) . . ? C59 C54 C55 122(3) . . ? C59 C54 C53 106(2) . . ? C55 C54 C53 132(2) . . ? N10 C68 C67 126(2) . . ? N10 C68 N9 129(2) . . ? C67 C68 N9 105(2) . . ? C45 N12 C76 121(2) . . ? C6 N2 C9 107.9(18) . . ? C6 N2 Dy1 122.6(14) . . ? C9 N2 Dy1 127.0(14) . . ? C46 C51 C50 116(2) . . ? C46 C51 C52 107(2) . . ? C50 C51 C52 136(3) . . ? C161 C160 N13 125(2) . . ? C161 C160 C159 119(3) . . ? N13 C160 C159 116(2) . . ? C14 N3 C11 107.2(19) . . ? C14 N3 Dy1 125.4(17) . . ? C11 N3 Dy1 124.5(16) . . ? C71 C70 C75 120(3) . . ? C71 C70 C69 133(3) . . ? C75 C70 C69 107(3) . . ? C76 N11 C69 104.9(19) . . ? C76 N11 Dy2 124.9(15) . . ? C69 N11 Dy2 119.0(13) . . ? C76 N11 Dy1 110.0(15) . . ? C69 N11 Dy1 106.9(13) . . ? Dy2 N11 Dy1 88.3(6) . . ? C13 C12 C11 109(2) . . ? C61 N8 C60 124(2) . . ? C163 C164 C165 107(2) . . ? C62 C63 C64 113(3) . . ? C48 O1 C77 119(2) . . ? C148 O8 C73 115.7(18) . . ? C56 O3 C98 121(2) . . ? N6 C53 N7 131(3) . . ? N6 C53 C54 119(3) . . ? N7 C53 C54 109(2) . . ? C54 C59 C60 107(2) . . ? C54 C59 C58 120(3) . . ? C60 C59 C58 132(2) . . ? C20 C1 N1 129(2) . . ? C20 C1 C2 126(3) . . ? N1 C1 C2 105(2) . . ? C19 N4 C16 106(2) . . ? C19 N4 Dy1 127.3(18) . . ? C16 N4 Dy1 122.7(14) . . ? C5 C4 C3 128(3) . . ? C5 C4 N1 126(2) . . ? C3 C4 N1 106(2) . . ? N5 C52 N6 136(2) . . ? N5 C52 C51 108(2) . . ? N6 C52 C51 116(2) . . ? N10 C69 C70 122(2) . . ? N10 C69 N11 129(2) . . ? C70 C69 N11 109(2) . . ? C57 O4 C108 117.1(19) . . ? C128 O6 C65 119.7(19) . . ? C1 C20 C39 117(2) . . ? C1 C20 C19 123(2) . . ? C39 C20 C19 120(2) . . ? C73 C74 C75 119(3) . . ? C49 O2 C88 109.1(19) . . ? C71 C72 C73 121(3) . . ? C71 C72 O7 119(2) . . ? C73 C72 O7 120(2) . . ? N14 C165 C166 127(3) . . ? N14 C165 C164 107(3) . . ? C166 C165 C164 125(3) . . ? C137 O7 C72 121.6(18) . . ? C15 C16 C17 129(3) . . ? C15 C16 N4 124(2) . . ? C17 C16 N4 107(2) . . ? C76 C75 C70 105(3) . . ? C76 C75 C74 136(3) . . ? C70 C75 C74 119(3) . . ? N8 C61 N9 128(2) . . ? N8 C61 C62 127(2) . . ? N9 C61 C62 103(2) . . ? C58 C57 O4 119(2) . . ? C58 C57 C56 121(2) . . ? O4 C57 C56 120(2) . . ? C126 C117 O5 121(3) . . ? C126 C117 C118 122(3) . . ? O5 C117 C118 116(3) . . ? C54 C55 C56 121(2) . . ? C65 C64 O5 125(2) . . ? C65 C64 C63 122(2) . . ? O5 C64 C63 112(2) . . ? C77 C86 C85 120(3) . . ? C77 C86 C87 120(2) . . ? C85 C86 C87 120(2) . . ? C2 C3 C4 111(3) . . ? C10 C11 N3 125(2) . . ? C10 C11 C12 128(2) . . ? N3 C11 C12 106(2) . . ? N2 C6 C5 132(3) . . ? N2 C6 C7 111(2) . . ? C5 C6 C7 116(2) . . ? C12 C13 C14 110(3) . . ? C10 C9 N2 124(2) . . ? C10 C9 C8 127(2) . . ? N2 C9 C8 109(2) . . ? C34 C33 C38 111(3) . . ? C34 C33 C15 126(3) . . ? C38 C33 C15 123(2) . . ? C3 C2 C1 110(3) . . ? C9 C8 C7 110(3) . . ? C74 C73 O8 116(2) . . ? C74 C73 C72 122(3) . . ? O8 C73 C72 122(3) . . ? C17 C18 C19 105(3) . . ? C176 C157 N13 119(3) . . ? C176 C157 C158 128(3) . . ? N13 C157 C158 112(3) . . ? C177 C178 C179 120(3) . . ? C8 C7 C6 101(2) . . ? C65 C66 C67 117(2) . . ? C113 C112 C111 125(3) . . ? C29 C30 C31 119(3) . . ? C29 C30 Cl2 121(2) . . ? C31 C30 Cl2 120(2) . . ? C48 C47 C46 115(2) . . ? C57 C58 C59 120(2) . . ? C15 C14 N3 127(2) . . ? C15 C14 C13 126(3) . . ? N3 C14 C13 108(2) . . ? C18 C17 C16 108(3) . . ? C162 N14 C165 108(2) . . ? C162 N14 Dy2 123.9(16) . . ? C165 N14 Dy2 123.4(19) . . ? C68 N9 C61 109.5(17) . . ? C68 N9 Dy2 118.3(13) . . ? C61 N9 Dy2 119.2(14) . . ? C68 N9 Dy1 108.9(12) . . ? C61 N9 Dy1 110.3(13) . . ? Dy2 N9 Dy1 88.1(5) . . ? C53 N7 C60 102(2) . . ? C53 N7 Dy2 119.4(19) . . ? C60 N7 Dy2 123.8(18) . . ? C53 N7 Dy1 110.8(18) . . ? C60 N7 Dy1 111.3(17) . . ? Dy2 N7 Dy1 88.4(9) . . ? C159 C158 C157 108(3) . . ? C37 C38 C33 125(3) . . ? C170 N15 C167 104(2) . . ? C170 N15 Dy2 126.4(18) . . ? C167 N15 Dy2 127.7(19) . . ? C158 C159 C160 105(3) . . ? C36 C37 C38 119(4) . . ? C14 C15 C16 129(3) . . ? C14 C15 C33 119(2) . . ? C16 C15 C33 112(2) . . ? C72 C71 C70 120(2) . . ? N14 C162 C163 110(2) . . ? N14 C162 C161 128(2) . . ? C163 C162 C161 122(2) . . ? C84 C85 C80 122(3) . . ? C84 C85 C86 122(3) . . ? C80 C85 C86 116(3) . . ? O3 C56 C55 120(2) . . ? O3 C56 C57 123(2) . . ? C55 C56 C57 117(2) . . ? C84 C83 C82 117(4) . . ? C79 C78 C77 119(3) . . ? C36 C35 C34 118(3) . . ? C119 C118 C117 121(3) . . ? C175 C176 C157 132(2) . . ? C175 C176 C177 118(3) . . ? C157 C176 C177 109(2) . . ? C112 C113 C114 121(4) . . ? C64 C65 C66 123(2) . . ? C64 C65 O6 120(2) . . ? C66 C65 O6 117(2) . . ? C6 C5 C4 122(3) . . ? C6 C5 C21 121(3) . . ? C4 C5 C21 117(2) . . ? C182 C177 C178 121(3) . . ? C182 C177 C176 121(3) . . ? C178 C177 C176 118(2) . . ? C172 N16 C175 109(2) . . ? C172 N16 Dy2 122.8(18) . . ? C175 N16 Dy2 122.3(19) . . ? O1 C48 C47 119(2) . . ? O1 C48 C49 121(2) . . ? C47 C48 C49 120(2) . . ? C31 C32 C27 122(3) . . ? C117 C126 C125 121(3) . . ? C117 C126 C127 116(2) . . ? C125 C126 C127 123(3) . . ? C108 C107 C116 122(3) . . ? C108 C107 C97 118(3) . . ? C116 C107 C97 120(3) . . ? C160 C161 C183 120(2) . . ? C160 C161 C162 121(2) . . ? C183 C161 C162 118(2) . . ? C195 C171 C170 121(3) . . ? C195 C171 C172 120(3) . . ? C170 C171 C172 119(3) . . ? C11 C10 C9 129(3) . . ? C11 C10 C27 113(2) . . ? C9 C10 C27 118(2) . . ? C86 C77 O1 121(3) . . ? C86 C77 C78 123(3) . . ? O1 C77 C78 115(2) . . ? N15 C170 C169 113(3) . . ? N15 C170 C171 129(3) . . ? C169 C170 C171 116(3) . . ? C188 C183 C184 117(3) . . ? C188 C183 C161 121(3) . . ? C184 C183 C161 121(3) . . ? C49 C50 C51 121(3) . . ? O2 C49 C50 117(3) . . ? O2 C49 C48 122(2) . . ? C50 C49 C48 120(3) . . ? C35 C34 C33 125(3) . . ? C164 C163 C162 107(3) . . ? N11 C76 N12 125(2) . . ? N11 C76 C75 114(2) . . ? N12 C76 C75 121(2) . . ? C32 C27 C28 118(3) . . ? C32 C27 C10 124(2) . . ? C28 C27 C10 119(2) . . ? C37 C36 C35 123(4) . . ? C37 C36 Cl3 120(3) . . ? C35 C36 Cl3 117(3) . . ? C107 C108 O4 121(3) . . ? C107 C108 C109 125(3) . . ? O4 C108 C109 114(3) . . ? C177 C182 C181 123(3) . . ? C29 C28 C27 120(3) . . ? C148 C147 C156 120.0 . . ? C148 C147 C146 116.2(10) . . ? C156 C147 C146 123.8(10) . . ? O8 C148 C149 117.1(12) . . ? O8 C148 C147 122.5(12) . . ? C149 C148 C147 120.0 . . ? C148 C149 C150 120.0 . . ? C149 C150 C151 120.0 . . ? C156 C151 C150 120.0 . . ? C156 C151 C152 120.0 . . ? C150 C151 C152 120.0 . . ? C155 C156 C151 120.0 . . ? C155 C156 C147 120.0 . . ? C151 C156 C147 120.0 . . ? C156 C155 C154 120.0 . . ? C155 C154 C153 120.0 . . ? C152 C153 C154 120.0 . . ? C153 C152 C151 120.0 . . ? C111 C110 C109 129(3) . . ? C110 C111 C112 128(3) . . ? C110 C111 C116 115(3) . . ? C112 C111 C116 117(3) . . ? C180 C181 C182 116(3) . . ? C94 C95 C96 120.0 . . ? C95 C94 C93 120.0 . . ? C92 C93 C94 120.0 . . ? C91 C92 C93 120.0 . . ? C96 C91 C92 120.0 . . ? C96 C91 C90 120.0 . . ? C92 C91 C90 120.0 . . ? C87 C96 C91 120.0 . . ? C87 C96 C95 120.0 . . ? C91 C96 C95 120.0 . . ? C96 C87 C88 120.0 . . ? C96 C87 C86 127.0(14) . . ? C88 C87 C86 112.5(13) . . ? C87 C88 C89 120.0 . . ? C87 C88 O2 119.3(12) . . ? C89 C88 O2 120.7(12) . . ? C90 C89 C88 120.0 . . ? C89 C90 C91 120.0 . . ? C126 C125 C124 125(3) . . ? C126 C125 C120 117(3) . . ? C124 C125 C120 118(3) . . ? C115 C116 C107 127(3) . . ? C115 C116 C111 117(3) . . ? C107 C116 C111 116(3) . . ? C116 C115 C114 127(3) . . ? C176 C175 N16 124(3) . . ? C176 C175 C174 132(3) . . ? N16 C175 C174 103(3) . . ? C83 C84 C85 122(3) . . ? C183 C184 C185 119(3) . . ? C30 C29 C28 121(3) . . ? C32 C31 C30 119(3) . . ? C110 C109 C108 113(3) . . ? N4 C19 C18 113(3) . . ? N4 C19 C20 125(3) . . ? C18 C19 C20 121(3) . . ? C168 C169 C170 100(3) . . ? C186 C185 C184 122(3) . . ? C121 C120 C125 116(3) . . ? C121 C120 C119 123(4) . . ? C125 C120 C119 120(3) . . ? C52 N5 C45 113(2) . . ? C52 N5 Dy2 118.8(16) . . ? C45 N5 Dy2 118.3(15) . . ? C52 N5 Dy1 108.0(16) . . ? C45 N5 Dy1 106.9(14) . . ? Dy2 N5 Dy1 87.9(6) . . ? C128 C127 C136 120.0 . . ? C128 C127 C126 115.7(13) . . ? C136 C127 C126 124.3(13) . . ? O6 C128 C129 118.2(12) . . ? O6 C128 C127 121.2(13) . . ? C129 C128 C127 120.0 . . ? C128 C129 C130 120.0 . . ? C131 C130 C129 120.0 . . ? C136 C131 C130 120.0 . . ? C136 C131 C132 120.0 . . ? C130 C131 C132 120.0 . . ? C135 C136 C131 120.0 . . ? C135 C136 C127 120.0 . . ? C131 C136 C127 120.0 . . ? C134 C135 C136 120.0 . . ? C135 C134 C133 120.0 . . ? C132 C133 C134 120.0 . . ? C133 C132 C131 120.0 . . ? C80 C79 C78 118(3) . . ? C122 C121 C120 124(5) . . ? C115 C114 C113 113(4) . . ? C118 C119 C120 118(4) . . ? C4 N1 C1 108(2) . . ? C4 N1 Dy1 127.2(18) . . ? C1 N1 Dy1 123.6(18) . . ? C173 C174 C175 114(3) . . ? C97 C98 O3 121(3) . . ? C97 C98 C99 122(3) . . ? O3 C98 C99 117(3) . . ? C160 N13 C157 99(2) . . ? C160 N13 Dy2 128.6(15) . . ? C157 N13 Dy2 128.6(18) . . ? C194 C189 C190 114(2) . . ? C194 C189 C166 125(2) . . ? C190 C189 C166 121(2) . . ? C189 C194 C193 127(3) . . ? C68 N10 C69 121(2) . . ? C187 C188 C183 124(3) . . ? C190 C191 C192 120(3) . . ? C23 C22 C21 124(3) . . ? N15 C167 C168 111(3) . . ? N15 C167 C166 125(3) . . ? C168 C167 C166 123(3) . . ? C26 C25 C24 120(3) . . ? C193 C192 C191 122(3) . . ? C193 C192 Cl6 119(2) . . ? C191 C192 Cl6 118(2) . . ? C44 C39 C20 119(3) . . ? C44 C39 C40 116(3) . . ? C20 C39 C40 124(3) . . ? C187 C186 C185 116(3) . . ? C187 C186 Cl5 122(3) . . ? C185 C186 Cl5 121(3) . . ? C22 C23 C24 119(3) . . ? C192 C193 C194 116(3) . . ? C41 C40 C39 122(3) . . ? C169 C168 C167 112(3) . . ? C25 C26 C21 118(3) . . ? C59 C60 N7 115(2) . . ? C59 C60 N8 123(2) . . ? N7 C60 N8 122(2) . . ? C22 C21 C26 120(3) . . ? C22 C21 C5 121(3) . . ? C26 C21 C5 119(3) . . ? C41 C42 C43 122(4) . . ? C41 C42 Cl4 119(3) . . ? C43 C42 Cl4 119(3) . . ? C179 C180 C181 126(3) . . ? C179 C180 Cl8 115(2) . . ? C181 C180 Cl8 119(2) . . ? N12 C45 N5 130(2) . . ? N12 C45 C46 127(2) . . ? N5 C45 C46 102(2) . . ? C39 C44 C43 121(3) . . ? C188 C187 C186 121(3) . . ? C191 C190 C189 119(3) . . ? C23 C24 C25 118(3) . . ? C23 C24 Cl1 123(2) . . ? C25 C24 Cl1 118(2) . . ? C180 C179 C178 114(3) . . ? C79 C80 C85 124(3) . . ? C79 C80 C81 120(3) . . ? C85 C80 C81 116(3) . . ? C137 C146 C145 120.0 . . ? C137 C146 C147 113.9(10) . . ? C145 C146 C147 125.7(10) . . ? O7 C137 C146 121.5(12) . . ? O7 C137 C138 118.5(12) . . ? C146 C137 C138 120.0 . . ? C139 C138 C137 120.0 . . ? C138 C139 C140 120.0 . . ? C145 C140 C139 120.0 . . ? C145 C140 C141 120.0 . . ? C139 C140 C141 120.0 . . ? C144 C145 C140 120.0 . . ? C144 C145 C146 120.0 . . ? C140 C145 C146 120.0 . . ? C145 C144 C143 120.0 . . ? C142 C143 C144 120.0 . . ? C143 C142 C141 120.0 . . ? C142 C141 C140 120.0 . . ? C44 C43 C42 120(3) . . ? N16 C172 C173 107(3) . . ? N16 C172 C171 129(2) . . ? C173 C172 C171 122(3) . . ? C174 C173 C172 106(3) . . ? C64 O5 C117 117(2) . . ? C42 C41 C40 119(4) . . ? C167 C166 C165 124(2) . . ? C167 C166 C189 118(2) . . ? C165 C166 C189 118(2) . . ? C82 C81 C80 121(4) . . ? C123 C124 C125 119(4) . . ? C81 C82 C83 121(4) . . ? C122 C123 C124 123(5) . . ? C121 C122 C123 118(5) . . ? C195 C196 C197 120.0 . . ? C200 C195 C196 120.0 . . ? C200 C195 C171 117(2) . . ? C196 C195 C171 123(2) . . ? C195 C200 C199 120.0 . . ? C198 C199 C200 120.0 . . ? C199 C198 C197 120.0 . . ? C199 C198 Cl7 118.4(10) . . ? C197 C198 Cl7 121.5(10) . . ? C198 C197 C196 120.0 . . ? C99 C100 C101 121(3) . . ? C98 C97 C106 119(3) . . ? C98 C97 C107 117(3) . . ? C106 C97 C107 123(3) . . ? C100 C99 C98 117(3) . . ? C106 C101 C102 120.0 . . ? C106 C101 C100 121(3) . . ? C102 C101 C100 119(3) . . ? C105 C106 C101 120.0 . . ? C105 C106 C97 121(2) . . ? C101 C106 C97 119(2) . . ? C104 C105 C106 120.0 . . ? C105 C104 C103 120.0 . . ? C102 C103 C104 120.0 . . ? C103 C102 C101 120.0 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 7.436 _refine_diff_density_min -4.197 _refine_diff_density_rms 0.283 _database_code_depnum_ccdc_archive 'CCDC 950172' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C242 H151 Cl8 N16 O8 Y2' _chemical_formula_weight 3872.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 44.5179(6) _cell_length_b 22.3153(3) _cell_length_c 22.6523(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.2090(10) _cell_angle_gamma 90.00 _cell_volume 22442.8(5) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.146 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7972 _exptl_absorpt_coefficient_mu 2.024 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.75233 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 16.2141 _diffrn_standards_number 40955 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36591 _diffrn_reflns_av_R_equivalents 0.0221 _diffrn_reflns_av_sigmaI/netI 0.0441 _diffrn_reflns_limit_h_min -49 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 60.00 _reflns_number_total 23932 _reflns_number_gt 22626 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2600P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.014(13) _refine_ls_number_reflns 23932 _refine_ls_number_parameters 2414 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1090 _refine_ls_R_factor_gt 0.1046 _refine_ls_wR_factor_ref 0.3160 _refine_ls_wR_factor_gt 0.3018 _refine_ls_goodness_of_fit_ref 1.211 _refine_ls_restrained_S_all 1.211 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1F C 0.1083(6) 1.0010(13) 0.8614(6) 0.240 Uani 1 1 d GD . . C2F C 0.0952(5) 1.0217(11) 0.9113(8) 0.180 Uani 1 1 d GD . . H2F H 0.0806 1.0529 0.9078 0.216 Uiso 1 1 calc R . . C3F C 0.1032(5) 0.9966(11) 0.9664(7) 0.149 Uani 1 1 d G . . H3F H 0.0942 1.0107 1.0005 0.179 Uiso 1 1 calc R . . C4F C 0.1245(5) 0.9509(11) 0.9715(7) 0.150 Uani 1 1 d G . . H4F H 0.1300 0.9337 1.0092 0.181 Uiso 1 1 calc R . . C5F C 0.1377(5) 0.9303(11) 0.9216(9) 0.155 Uani 1 1 d G . . H5F H 0.1522 0.8990 0.9251 0.186 Uiso 1 1 calc R . . C6F C 0.1296(6) 0.9554(13) 0.8666(7) 0.276 Uani 1 1 d GD . . H6F H 0.1386 0.9413 0.8324 0.332 Uiso 1 1 calc R . . C164 C 0.19842(19) 0.2625(4) -0.0652(4) 0.029 Uani 1 1 d . . . H16 H 0.2007 0.2340 -0.0957 0.035 Uiso 1 1 calc R . . C1E C 0.9442(3) 0.4407(6) 0.2143(5) 0.099 Uani 1 1 d G . . C2E C 0.9601(3) 0.3871(6) 0.2146(5) 0.081 Uani 1 1 d G . . H2E H 0.9582 0.3613 0.1812 0.097 Uiso 1 1 calc R . . C3E C 0.9789(3) 0.3713(6) 0.2639(6) 0.091 Uani 1 1 d G . . H3E H 0.9898 0.3347 0.2642 0.109 Uiso 1 1 calc R . . C4E C 0.9817(3) 0.4090(7) 0.3129(5) 0.113 Uani 1 1 d G . . H4E H 0.9945 0.3982 0.3465 0.135 Uiso 1 1 calc R . . C5E C 0.9657(4) 0.4626(7) 0.3125(5) 0.145 Uani 1 1 d G . . H5E H 0.9677 0.4884 0.3459 0.174 Uiso 1 1 calc R . . C6E C 0.9470(3) 0.4784(6) 0.2632(7) 0.102 Uani 1 1 d G . . H6E H 0.9361 0.5150 0.2629 0.123 Uiso 1 1 calc R . . C163 C 0.19592(19) 0.3235(4) -0.0715(4) 0.029 Uani 1 1 d . . . H16A H 0.1970 0.3453 -0.1073 0.035 Uiso 1 1 calc R . . C1C C 0.1700(4) 0.0918(13) 0.4945(8) 0.138 Uani 1 1 d G . . C2C C 0.1588(5) 0.1404(10) 0.4613(10) 0.149 Uani 1 1 d G . . H2C H 0.1653 0.1798 0.4715 0.179 Uiso 1 1 calc R . . C3C C 0.1381(5) 0.1312(12) 0.4132(9) 0.153 Uani 1 1 d G . . H3C H 0.1305 0.1644 0.3905 0.183 Uiso 1 1 calc R . . C4C C 0.1286(5) 0.0735(14) 0.3982(9) 0.172 Uani 1 1 d G . . H4C H 0.1145 0.0672 0.3653 0.206 Uiso 1 1 calc R . . C5C C 0.1398(7) 0.0249(11) 0.4315(13) 0.289 Uani 1 1 d G . . H5C H 0.1333 -0.0145 0.4212 0.347 Uiso 1 1 calc R . . C6C C 0.1605(6) 0.0341(11) 0.4796(11) 0.179 Uani 1 1 d G . . H6C H 0.1681 0.0009 0.5023 0.215 Uiso 1 1 calc R . . C195 C 0.20485(18) 0.4916(4) 0.2502(4) 0.027 Uani 1 1 d . . . C196 C 0.2333(2) 0.5095(4) 0.2753(4) 0.031 Uani 1 1 d . . . H19 H 0.2510 0.4906 0.2632 0.037 Uiso 1 1 calc R . . C54 C 0.12129(17) 0.2852(4) -0.0597(3) 0.024 Uani 1 1 d . . . C30 C 0.0188(2) 0.2089(5) -0.1916(4) 0.035 Uani 1 1 d . . . C7C C 0.1918(6) 0.0925(15) 0.5431(13) 0.134 Uani 1 1 d . . . H7CA H 0.1954 0.0515 0.5574 0.201 Uiso 1 1 calc R . . H7CC H 0.1845 0.1171 0.5749 0.201 Uiso 1 1 calc R . . H7CB H 0.2106 0.1094 0.5306 0.201 Uiso 1 1 calc R . . C59 C 0.12550(18) 0.2253(4) -0.0453(4) 0.026 Uani 1 1 d . . . C200 C 0.1795(2) 0.5230(5) 0.2653(4) 0.034 Uani 1 1 d . . . H20 H 0.1603 0.5133 0.2466 0.040 Uiso 1 1 calc R . . C29 C 0.0010(2) 0.2439(5) -0.1607(4) 0.039 Uani 1 1 d . . . H29 H -0.0177 0.2578 -0.1786 0.047 Uiso 1 1 calc R . . C7E C 0.9217(4) 0.4582(10) 0.1588(9) 0.092 Uani 1 1 d . . . H7EB H 0.9122 0.4968 0.1662 0.138 Uiso 1 1 calc R . . H7EA H 0.9062 0.4273 0.1526 0.138 Uiso 1 1 calc R . . H7EC H 0.9330 0.4614 0.1233 0.138 Uiso 1 1 calc R . . C198 C 0.2105(2) 0.5811(5) 0.3346(4) 0.037 Uani 1 1 d . . . C199 C 0.1819(2) 0.5678(5) 0.3068(4) 0.035 Uani 1 1 d . . . H19A H 0.1645 0.5894 0.3167 0.042 Uiso 1 1 calc R . . C70 C 0.14462(18) 0.3116(5) 0.3091(4) 0.029 Uani 1 1 d . . . C31 C 0.0461(2) 0.1891(5) -0.1671(5) 0.044 Uani 1 1 d . . . H31 H 0.0588 0.1652 -0.1895 0.053 Uiso 1 1 calc R . . C168 C 0.21676(19) 0.1272(5) 0.1095(4) 0.031 Uani 1 1 d . . . H16B H 0.2199 0.0912 0.0885 0.037 Uiso 1 1 calc R . . C197 C 0.2358(2) 0.5541(5) 0.3169(4) 0.037 Uani 1 1 d . . . H19B H 0.2550 0.5662 0.3334 0.045 Uiso 1 1 calc R . . C46 C 0.11965(18) 0.4855(4) 0.1124(4) 0.025 Uani 1 1 d . . . C78 C 0.0791(2) 0.6984(5) 0.1059(5) 0.043 Uani 1 1 d . . . H78 H 0.0744 0.6743 0.1385 0.051 Uiso 1 1 calc R . . C34 C 0.0270(6) 0.0532(15) 0.1748(12) 0.121 Uani 1 1 d . . . H34 H 0.0121 0.0831 0.1666 0.145 Uiso 1 1 calc R . . C38 C 0.0790(4) 0.0275(9) 0.1912(8) 0.079 Uani 1 1 d . . . H38 H 0.0994 0.0401 0.1964 0.095 Uiso 1 1 calc R . . C37 C 0.0721(6) -0.0270(14) 0.1979(11) 0.118 Uani 1 1 d . . . H37 H 0.0876 -0.0558 0.2045 0.141 Uiso 1 1 calc R . . C36 C 0.0397(5) -0.0472(11) 0.1959(10) 0.099 Uani 1 1 d . . . C75 C 0.13994(19) 0.3720(4) 0.2958(4) 0.027 Uani 1 1 d . . . C51 C 0.11680(18) 0.4693(4) 0.0530(4) 0.024 Uani 1 1 d . . . C1A C 0.2080(5) 0.7552(12) 0.5577(10) 0.142 Uani 1 1 d G . . C2A C 0.1875(5) 0.7087(10) 0.5479(9) 0.134 Uani 1 1 d G . . H2A H 0.1891 0.6823 0.5154 0.161 Uiso 1 1 calc R . . C3A C 0.1645(5) 0.7010(13) 0.5856(13) 0.173 Uani 1 1 d G . . H3A H 0.1505 0.6692 0.5790 0.208 Uiso 1 1 calc R . . C4A C 0.1621(7) 0.7397(19) 0.6331(14) 0.464 Uani 1 1 d G . . H4A H 0.1465 0.7344 0.6589 0.557 Uiso 1 1 calc R . . C5A C 0.1827(8) 0.7862(17) 0.6429(13) 0.468 Uani 1 1 d G . . H5A H 0.1811 0.8126 0.6754 0.561 Uiso 1 1 calc R . . C6A C 0.2056(6) 0.7939(11) 0.6052(12) 0.153 Uani 1 1 d G . . H6A H 0.2197 0.8257 0.6118 0.184 Uiso 1 1 calc R . . C79 C 0.0595(3) 0.7414(7) 0.0844(6) 0.060 Uani 1 1 d . . . H79 H 0.0413 0.7478 0.1030 0.072 Uiso 1 1 calc R . . C131 C 0.2908(3) -0.1716(6) 0.2184(6) 0.057 Uani 1 1 d . . . H13 H 0.3099 -0.1907 0.2196 0.068 Uiso 1 1 calc R . . C76 C 0.13148(18) 0.3750(4) 0.2325(4) 0.023 Uani 1 1 d . . . C103 C 0.1026(4) 0.1246(10) -0.4327(8) 0.085 Uani 1 1 d . . . H10 H 0.1113 0.0958 -0.4572 0.101 Uiso 1 1 calc R . . C62 C 0.14221(18) 0.1114(4) 0.1362(4) 0.025 Uani 1 1 d . . . C7A C 0.2335(10) 0.767(3) 0.522(2) 0.216 Uani 1 1 d . . . H7AC H 0.2455 0.8000 0.5390 0.324 Uiso 1 1 calc R . . H7AA H 0.2260 0.7767 0.4813 0.324 Uiso 1 1 calc R . . H7AB H 0.2461 0.7306 0.5212 0.324 Uiso 1 1 calc R . . C68 C 0.13991(18) 0.1901(4) 0.2012(4) 0.025 Uani 1 1 d . . . C171 C 0.2170(2) 0.2221(5) 0.2360(4) 0.032 Uani 1 1 d . . . C61 C 0.13344(18) 0.1670(4) 0.1066(4) 0.025 Uani 1 1 d . . . C1D C 0.0646(3) 0.6506(13) 0.7296(7) 0.196 Uani 1 1 d GD . . C2D C 0.0929(4) 0.6347(13) 0.7125(6) 0.146 Uani 1 1 d GD . . H2D H 0.0960 0.6296 0.6718 0.176 Uiso 1 1 calc R . . C3D C 0.1166(3) 0.6262(11) 0.7551(7) 0.141 Uani 1 1 d G . . H3D H 0.1360 0.6153 0.7435 0.169 Uiso 1 1 calc R . . C4D C 0.1121(3) 0.6337(10) 0.8147(6) 0.105 Uani 1 1 d G . . H4D H 0.1283 0.6279 0.8438 0.126 Uiso 1 1 calc R . . C5D C 0.0838(4) 0.6496(11) 0.8318(6) 0.150 Uani 1 1 d G . . H5D H 0.0807 0.6547 0.8725 0.180 Uiso 1 1 calc R . . C6D C 0.0601(3) 0.6581(12) 0.7892(7) 0.158 Uani 1 1 d GD . . H6D H 0.0407 0.6690 0.8008 0.190 Uiso 1 1 calc R . . C45 C 0.12146(17) 0.4290(4) 0.1449(3) 0.021 Uani 1 1 d . . . C52 C 0.11737(18) 0.4048(4) 0.0497(4) 0.024 Uani 1 1 d . . . C173 C 0.22194(19) 0.3113(5) 0.3036(4) 0.030 Uani 1 1 d . . . H17 H 0.2296 0.2915 0.3387 0.035 Uiso 1 1 calc R . . C180 C 0.1939(2) 0.5278(5) -0.1496(4) 0.038 Uani 1 1 d . . . C4 C 0.0505(2) 0.4130(5) 0.1698(4) 0.032 Uani 1 1 d . . . C159 C 0.19266(19) 0.4998(4) 0.0639(4) 0.029 Uani 1 1 d . . . H15 H 0.1922 0.5303 0.0346 0.035 Uiso 1 1 calc R . . C8 C 0.0397(2) 0.3649(4) -0.0345(4) 0.031 Uani 1 1 d . . . H8 H 0.0361 0.3636 -0.0764 0.038 Uiso 1 1 calc R . . C53 C 0.11910(16) 0.3163(4) -0.0042(3) 0.020 Uani 1 1 d . . . C146 C 0.1708(2) 0.3894(5) 0.5432(4) 0.033 Uani 1 1 d . . . C169 C 0.2218(2) 0.1348(5) 0.1682(4) 0.034 Uani 1 1 d . . . H16C H 0.2296 0.1061 0.1962 0.041 Uiso 1 1 calc R . . C49 C 0.12030(19) 0.5723(4) 0.0252(4) 0.028 Uani 1 1 d . . . C161 C 0.19043(19) 0.4092(4) -0.0022(4) 0.027 Uani 1 1 d . . . C183 C 0.20758(19) 0.1420(4) -0.0162(4) 0.027 Uani 1 1 d . . . C157 C 0.19480(18) 0.4485(4) 0.1496(4) 0.025 Uani 1 1 d . . . C47 C 0.1219(2) 0.5452(4) 0.1293(4) 0.029 Uani 1 1 d . . . H47 H 0.1233 0.5560 0.1700 0.035 Uiso 1 1 calc R . . C9 C 0.04829(18) 0.3155(4) 0.0038(4) 0.026 Uani 1 1 d . . . C67 C 0.1462(2) 0.1269(4) 0.1971(4) 0.030 Uani 1 1 d . . . C176 C 0.20144(18) 0.4383(4) 0.2098(4) 0.027 Uani 1 1 d . . . C97 C 0.1114(2) 0.2553(5) -0.2640(4) 0.035 Uani 1 1 d . . . C147 C 0.1971(2) 0.4166(4) 0.5162(4) 0.031 Uani 1 1 d . . . C69 C 0.13904(17) 0.2794(4) 0.2541(3) 0.024 Uani 1 1 d . . . C177 C 0.19159(19) 0.4499(4) -0.0553(4) 0.030 Uani 1 1 d . . . C172 C 0.21266(19) 0.2839(4) 0.2485(4) 0.029 Uani 1 1 d . . . C166 C 0.20190(19) 0.1940(4) 0.0226(4) 0.028 Uani 1 1 d . . . C117 C 0.1569(2) -0.0919(5) 0.1621(4) 0.032 Uani 1 1 d . . . C21 C 0.02917(19) 0.4916(4) 0.1013(4) 0.027 Uani 1 1 d . . . C162 C 0.19132(18) 0.3484(4) -0.0147(4) 0.025 Uani 1 1 d . . . C48 C 0.1222(2) 0.5879(4) 0.0864(4) 0.030 Uani 1 1 d . . . C116 C 0.1586(2) 0.1661(5) -0.2220(4) 0.033 Uani 1 1 d . . . C191 C 0.2716(3) 0.1364(6) 0.3402(5) 0.048 Uani 1 1 d . . . H19C H 0.2925 0.1272 0.3442 0.058 Uiso 1 1 calc R . . C158 C 0.19543(19) 0.5070(4) 0.1237(4) 0.029 Uani 1 1 d . . . H15A H 0.1974 0.5440 0.1444 0.035 Uiso 1 1 calc R . . C3 C 0.0445(2) 0.4513(5) 0.2191(4) 0.040 Uani 1 1 d . . . H3 H 0.0374 0.4914 0.2180 0.048 Uiso 1 1 calc R . . C11 C 0.0513(2) 0.2054(5) 0.0253(4) 0.032 Uani 1 1 d . . . C60 C 0.12547(17) 0.2202(4) 0.0186(3) 0.021 Uani 1 1 d . . . C55 C 0.12143(18) 0.3038(4) -0.1181(4) 0.030 Uani 1 1 d . . . H55 H 0.1183 0.3447 -0.1284 0.037 Uiso 1 1 calc R . . C138 C 0.1306(2) 0.3164(5) 0.5348(4) 0.038 Uani 1 1 d . . . H13A H 0.1215 0.2832 0.5142 0.046 Uiso 1 1 calc R . . C73 C 0.15573(19) 0.3997(4) 0.3943(4) 0.027 Uani 1 1 d . . . C56 C 0.12619(19) 0.2614(4) -0.1611(4) 0.029 Uani 1 1 d . . . C115 C 0.1871(2) 0.1455(5) -0.1973(4) 0.032 Uani 1 1 d . . . H11 H 0.1888 0.1255 -0.1601 0.039 Uiso 1 1 calc R . . C182 C 0.16668(19) 0.4573(4) -0.0946(4) 0.028 Uani 1 1 d . . . H18 H 0.1488 0.4355 -0.0885 0.033 Uiso 1 1 calc R . . C95 C 0.1719(2) 0.6323(5) -0.0415(4) 0.037 Uani 1 1 d . . . H95 H 0.1728 0.5925 -0.0562 0.044 Uiso 1 1 calc R . . C39 C 0.0612(2) 0.3189(5) 0.3503(4) 0.037 Uani 1 1 d . . . C98 C 0.0821(2) 0.2768(5) -0.2793(5) 0.042 Uani 1 1 d . . . H98 H 0.0739 0.3062 -0.2548 0.050 Uiso 1 1 calc R . . C148 C 0.2269(2) 0.4154(5) 0.5423(4) 0.038 Uani 1 1 d . . . C57 C 0.13049(18) 0.1999(4) -0.1462(4) 0.027 Uani 1 1 d . . . C106 C 0.1248(2) 0.2133(5) -0.2979(4) 0.035 Uani 1 1 d . . . C174 C 0.2178(2) 0.3708(5) 0.2963(4) 0.032 Uani 1 1 d . . . H17A H 0.2218 0.4007 0.3257 0.039 Uiso 1 1 calc R . . C165 C 0.19691(18) 0.2503(4) -0.0030(4) 0.026 Uani 1 1 d . . . C17 C 0.0732(2) 0.1501(5) 0.2727(4) 0.039 Uani 1 1 d . . . H17B H 0.0745 0.1098 0.2860 0.047 Uiso 1 1 calc R . . C7 C 0.0376(2) 0.4139(4) 0.0010(4) 0.031 Uani 1 1 d . . . H7 H 0.0317 0.4532 -0.0111 0.038 Uiso 1 1 calc R . . C188 C 0.1876(2) 0.0928(5) -0.0191(4) 0.035 Uani 1 1 d . . . H18A H 0.1699 0.0944 0.0019 0.042 Uiso 1 1 calc R . . C63 C 0.14853(19) 0.0550(4) 0.1170(4) 0.028 Uani 1 1 d . . . H63 H 0.1452 0.0447 0.0764 0.033 Uiso 1 1 calc R . . C1 C 0.0609(2) 0.3587(5) 0.2496(4) 0.033 Uani 1 1 d . . . C58 C 0.13043(18) 0.1812(4) -0.0881(4) 0.027 Uani 1 1 d . . . H58 H 0.1336 0.1404 -0.0775 0.032 Uiso 1 1 calc R . . C66 C 0.15682(19) 0.0845(4) 0.2386(4) 0.029 Uani 1 1 d . . . H66 H 0.1590 0.0936 0.2796 0.035 Uiso 1 1 calc R . . C175 C 0.20640(18) 0.3812(4) 0.2361(4) 0.025 Uani 1 1 d . . . C153 C 0.2506(3) 0.4377(6) 0.5087(5) 0.048 Uani 1 1 d . . . C71 C 0.15348(18) 0.2943(4) 0.3659(4) 0.028 Uani 1 1 d . . . H71 H 0.1558 0.2529 0.3749 0.034 Uiso 1 1 calc R . . C137 C 0.1557(2) 0.3440(5) 0.5143(4) 0.034 Uani 1 1 d . . . C184 C 0.2332(2) 0.1396(5) -0.0488(4) 0.035 Uani 1 1 d . . . H18B H 0.2467 0.1725 -0.0479 0.042 Uiso 1 1 calc R . . C14 C 0.0581(2) 0.1500(5) 0.1046(4) 0.038 Uani 1 1 d . . . C50 C 0.11737(18) 0.5131(4) 0.0081(4) 0.025 Uani 1 1 d . . . H50 H 0.1158 0.5022 -0.0325 0.030 Uiso 1 1 calc R . . C136 C 0.2031(2) -0.0376(5) 0.2506(4) 0.037 Uani 1 1 d . . . C88 C 0.1683(2) 0.7483(5) 0.0060(4) 0.036 Uani 1 1 d . . . C144 C 0.1704(2) 0.4673(5) 0.6235(5) 0.042 Uani 1 1 d . . . H14 H 0.1879 0.4857 0.6101 0.050 Uiso 1 1 calc R . . C170 C 0.21274(19) 0.1961(4) 0.1800(4) 0.028 Uani 1 1 d . . . C28 C 0.0097(2) 0.2598(5) -0.1035(4) 0.035 Uani 1 1 d . . . H28 H -0.0032 0.2840 -0.0818 0.042 Uiso 1 1 calc R . . C167 C 0.20579(18) 0.1826(4) 0.0836(4) 0.026 Uani 1 1 d . . . C96 C 0.1455(2) 0.6540(4) -0.0170(4) 0.032 Uani 1 1 d . . . C178 C 0.2173(2) 0.4822(5) -0.0644(4) 0.034 Uani 1 1 d . . . H17C H 0.2344 0.4787 -0.0371 0.041 Uiso 1 1 calc R . . C27 C 0.0373(2) 0.2409(4) -0.0771(4) 0.031 Uani 1 1 d . . . C133 C 0.2593(2) -0.0868(5) 0.2426(4) 0.037 Uani 1 1 d . . . C65 C 0.1640(2) 0.0289(4) 0.2178(4) 0.030 Uani 1 1 d . . . C150 C 0.2648(3) 0.3859(6) 0.6184(6) 0.053 Uani 1 1 d . . . H15B H 0.2698 0.3672 0.6555 0.064 Uiso 1 1 calc R . . C44 C 0.0781(2) 0.3609(5) 0.3873(5) 0.041 Uani 1 1 d . . . H44 H 0.0944 0.3811 0.3710 0.049 Uiso 1 1 calc R . . C64 C 0.15976(19) 0.0136(4) 0.1578(4) 0.029 Uani 1 1 d . . . C179 C 0.2184(2) 0.5197(5) -0.1129(5) 0.040 Uani 1 1 d . . . H17D H 0.2367 0.5396 -0.1201 0.048 Uiso 1 1 calc R . . C19 C 0.0718(2) 0.2506(5) 0.2693(4) 0.034 Uani 1 1 d . . . C2 C 0.0514(2) 0.4163(5) 0.2679(5) 0.044 Uani 1 1 d . . . H2 H 0.0502 0.4286 0.3078 0.053 Uiso 1 1 calc R . . C156 C 0.1918(2) 0.4412(5) 0.4613(4) 0.033 Uani 1 1 d . . . C119 C 0.1178(3) -0.1657(6) 0.1653(5) 0.050 Uani 1 1 d . . . H11A H 0.0987 -0.1808 0.1512 0.060 Uiso 1 1 calc R . . C5 C 0.04362(18) 0.4309(4) 0.1111(4) 0.027 Uani 1 1 d . . . C123 C 0.1697(3) -0.2601(7) 0.2959(6) 0.059 Uani 1 1 d . . . H12 H 0.1815 -0.2823 0.3251 0.070 Uiso 1 1 calc R . . C193 C 0.2224(3) 0.1322(6) 0.3777(5) 0.048 Uani 1 1 d . . . H19D H 0.2097 0.1189 0.4071 0.058 Uiso 1 1 calc R . . C125 C 0.1648(2) -0.1765(5) 0.2287(4) 0.036 Uani 1 1 d . . . C155 C 0.2143(2) 0.4643(5) 0.4283(5) 0.039 Uani 1 1 d . . . H15C H 0.2094 0.4814 0.3904 0.047 Uiso 1 1 calc R . . C10 C 0.0472(2) 0.2550(4) -0.0135(4) 0.030 Uani 1 1 d . . . C20 C 0.0663(2) 0.3090(5) 0.2867(4) 0.034 Uani 1 1 d . . . C135 C 0.2289(2) -0.0053(5) 0.2708(5) 0.040 Uani 1 1 d . . . C109 C 0.1791(2) 0.2338(5) -0.3627(5) 0.042 Uani 1 1 d . . . H10A H 0.1600 0.2458 -0.3802 0.050 Uiso 1 1 calc R . . C72 C 0.15894(19) 0.3360(4) 0.4096(4) 0.029 Uani 1 1 d . . . C12 C 0.0419(2) 0.1449(5) 0.0082(5) 0.047 Uani 1 1 d . . . H12A H 0.0344 0.1316 -0.0299 0.056 Uiso 1 1 calc R . . C186 C 0.2191(2) 0.0422(5) -0.0826(5) 0.042 Uani 1 1 d . . . C16 C 0.0699(2) 0.1689(5) 0.2130(4) 0.034 Uani 1 1 d . . . C77 C 0.1062(2) 0.6899(5) 0.0795(5) 0.041 Uani 1 1 d . . . C189 C 0.2293(2) 0.1853(5) 0.2867(4) 0.033 Uani 1 1 d . . . C74 C 0.14582(19) 0.4172(4) 0.3376(4) 0.030 Uani 1 1 d . . . H74 H 0.1431 0.4583 0.3276 0.036 Uiso 1 1 calc R . . C185 C 0.2387(2) 0.0898(5) -0.0818(5) 0.041 Uani 1 1 d . . . H18C H 0.2560 0.0882 -0.1041 0.049 Uiso 1 1 calc R . . C18 C 0.0743(2) 0.2001(5) 0.3081(5) 0.043 Uani 1 1 d . . . H18D H 0.0763 0.2009 0.3501 0.052 Uiso 1 1 calc R . . C143 C 0.1572(3) 0.4910(6) 0.6700(5) 0.052 Uani 1 1 d . . . H14A H 0.1655 0.5260 0.6885 0.063 Uiso 1 1 calc R . . C105 C 0.1076(2) 0.1891(5) -0.3482(5) 0.041 Uani 1 1 d . . . C126 C 0.1757(2) -0.1229(5) 0.2047(4) 0.033 Uani 1 1 d . . . C187 C 0.1932(2) 0.0432(5) -0.0515(4) 0.039 Uani 1 1 d . . . H18E H 0.1798 0.0100 -0.0529 0.047 Uiso 1 1 calc R . . C43 C 0.0725(2) 0.3737(5) 0.4439(5) 0.040 Uani 1 1 d . . . H43 H 0.0836 0.4035 0.4663 0.048 Uiso 1 1 calc R . . C139 C 0.1191(2) 0.3378(5) 0.5853(5) 0.043 Uani 1 1 d . . . H13B H 0.1022 0.3186 0.6002 0.051 Uiso 1 1 calc R . . C22 C 0.0009(2) 0.5024(5) 0.1216(4) 0.038 Uani 1 1 d . . . H22 H -0.0089 0.4713 0.1414 0.045 Uiso 1 1 calc R . . C118 C 0.1282(2) -0.1128(5) 0.1422(5) 0.039 Uani 1 1 d . . . H11B H 0.1160 -0.0910 0.1134 0.047 Uiso 1 1 calc R . . C89 C 0.1682(2) 0.8063(5) 0.0323(5) 0.043 Uani 1 1 d . . . H89 H 0.1506 0.8202 0.0494 0.051 Uiso 1 1 calc R . . C140 C 0.1319(2) 0.3872(5) 0.6149(5) 0.042 Uani 1 1 d . . . C160 C 0.19060(18) 0.4368(4) 0.0545(4) 0.027 Uani 1 1 d . . . C130 C 0.2651(3) -0.2013(6) 0.1929(5) 0.054 Uani 1 1 d . . . H13C H 0.2672 -0.2395 0.1752 0.065 Uiso 1 1 calc R . . C181 C 0.1669(2) 0.4958(5) -0.1431(4) 0.034 Uani 1 1 d . . . H18F H 0.1498 0.5003 -0.1704 0.040 Uiso 1 1 calc R . . C40 C 0.0388(2) 0.2866(6) 0.3774(5) 0.046 Uani 1 1 d . . . H40 H 0.0277 0.2563 0.3557 0.055 Uiso 1 1 calc R . . C6 C 0.04602(18) 0.3945(4) 0.0591(4) 0.026 Uani 1 1 d . . . C25 C 0.0283(2) 0.5922(5) 0.0621(4) 0.039 Uani 1 1 d . . . H25 H 0.0371 0.6233 0.0406 0.047 Uiso 1 1 calc R . . C194 C 0.2108(2) 0.1654(5) 0.3309(5) 0.044 Uani 1 1 d . . . H19E H 0.1900 0.1752 0.3278 0.053 Uiso 1 1 calc R . . C113 C 0.2097(2) 0.1836(5) -0.2828(4) 0.039 Uani 1 1 d . . . C86 C 0.1137(2) 0.7251(5) 0.0321(4) 0.036 Uani 1 1 d . . . C120 C 0.1349(3) -0.1970(6) 0.2085(5) 0.050 Uani 1 1 d . . . C129 C 0.2370(2) -0.1761(5) 0.1932(5) 0.042 Uani 1 1 d . . . H12B H 0.2200 -0.1969 0.1754 0.050 Uiso 1 1 calc R . . C142 C 0.1308(3) 0.4644(6) 0.6921(5) 0.051 Uani 1 1 d . . . H14B H 0.1213 0.4820 0.7240 0.061 Uiso 1 1 calc R . . C90 C 0.1931(2) 0.8423(6) 0.0334(5) 0.045 Uani 1 1 d . . . H90 H 0.1930 0.8800 0.0529 0.054 Uiso 1 1 calc R . . C114 C 0.2122(2) 0.1551(5) -0.2282(4) 0.035 Uani 1 1 d . . . H11C H 0.2313 0.1420 -0.2119 0.042 Uiso 1 1 calc R . . C26 C 0.0431(2) 0.5377(5) 0.0708(4) 0.035 Uani 1 1 d . . . H26 H 0.0624 0.5316 0.0563 0.042 Uiso 1 1 calc R . . C112 C 0.2355(3) 0.2001(6) -0.3133(5) 0.047 Uani 1 1 d . . . H11D H 0.2549 0.1889 -0.2967 0.057 Uiso 1 1 calc R . . C42 C 0.0497(3) 0.3407(6) 0.4675(5) 0.047 Uani 1 1 d . . . C192 C 0.2527(3) 0.1180(6) 0.3821(6) 0.055 Uani 1 1 d . . . C13 C 0.0458(3) 0.1122(7) 0.0568(5) 0.054 Uani 1 1 d . . . H13D H 0.0414 0.0707 0.0599 0.065 Uiso 1 1 calc R . . C99 C 0.0657(3) 0.2575(6) -0.3265(5) 0.047 Uani 1 1 d . . . H99 H 0.0462 0.2734 -0.3361 0.057 Uiso 1 1 calc R . . C108 C 0.1812(2) 0.2016(5) -0.3099(4) 0.032 Uani 1 1 d . . . C87 C 0.1430(2) 0.7082(5) 0.0057(4) 0.035 Uani 1 1 d . . . C149 C 0.2352(2) 0.3896(5) 0.5971(5) 0.040 Uani 1 1 d . . . H14C H 0.2200 0.3742 0.6202 0.048 Uiso 1 1 calc R . . C100 C 0.0779(3) 0.2116(6) -0.3635(5) 0.050 Uani 1 1 d . . . C132 C 0.2882(3) -0.1148(6) 0.2415(6) 0.054 Uani 1 1 d . . . H13E H 0.3057 -0.0940 0.2568 0.064 Uiso 1 1 calc R . . C124 C 0.1810(2) -0.2092(6) 0.2742(5) 0.047 Uani 1 1 d . . . H12C H 0.2001 -0.1950 0.2897 0.056 Uiso 1 1 calc R . . C127 C 0.2044(2) -0.0933(5) 0.2262(4) 0.035 Uani 1 1 d . . . C145 C 0.1584(2) 0.4148(5) 0.5940(4) 0.036 Uani 1 1 d . . . C41 C 0.0325(3) 0.2984(6) 0.4358(5) 0.051 Uani 1 1 d . . . H41 H 0.0168 0.2778 0.4534 0.061 Uiso 1 1 calc R . . C107 C 0.15486(19) 0.1906(4) -0.2771(4) 0.029 Uani 1 1 d . . . C141 C 0.1197(3) 0.4127(6) 0.6657(5) 0.047 Uani 1 1 d . . . H14D H 0.1032 0.3932 0.6819 0.056 Uiso 1 1 calc R . . C15 C 0.0635(2) 0.1322(5) 0.1637(5) 0.040 Uani 1 1 d . . . C110 C 0.2058(3) 0.2485(7) -0.3901(6) 0.058 Uani 1 1 d . . . H11E H 0.2049 0.2704 -0.4261 0.070 Uiso 1 1 calc R . . C91 C 0.2196(3) 0.8231(6) 0.0049(5) 0.048 Uani 1 1 d . . . H91 H 0.2364 0.8488 0.0031 0.058 Uiso 1 1 calc R . . C190 C 0.2594(2) 0.1685(5) 0.2923(5) 0.042 Uani 1 1 d . . . H19F H 0.2720 0.1795 0.2621 0.050 Uiso 1 1 calc R . . C134 C 0.2559(3) -0.0292(6) 0.2664(5) 0.047 Uani 1 1 d . . . H13F H 0.2733 -0.0070 0.2797 0.057 Uiso 1 1 calc R . . C84 C 0.0984(3) 0.8007(8) -0.0442(6) 0.069 Uani 1 1 d . . . H84 H 0.1168 0.7958 -0.0622 0.082 Uiso 1 1 calc R . . C23 C -0.0130(2) 0.5563(5) 0.1141(5) 0.044 Uani 1 1 d . . . H23 H -0.0321 0.5631 0.1289 0.053 Uiso 1 1 calc R . . C32 C 0.0546(2) 0.2040(5) -0.1107(5) 0.040 Uani 1 1 d . . . H32 H 0.0731 0.1889 -0.0933 0.048 Uiso 1 1 calc R . . C111 C 0.2335(3) 0.2297(7) -0.3628(6) 0.058 Uani 1 1 d . . . H11F H 0.2515 0.2390 -0.3811 0.069 Uiso 1 1 calc R . . C24 C 0.0011(2) 0.6011(5) 0.0844(5) 0.043 Uani 1 1 d . . . C94 C 0.1957(2) 0.6701(6) -0.0435(5) 0.044 Uani 1 1 d . . . H94 H 0.2133 0.6567 -0.0610 0.053 Uiso 1 1 calc R . . C33 C 0.0564(3) 0.0682(6) 0.1762(5) 0.051 Uani 1 1 d . . . C154 C 0.2438(3) 0.4621(7) 0.4513(6) 0.057 Uani 1 1 d . . . H15D H 0.2594 0.4768 0.4289 0.069 Uiso 1 1 calc R . . C85 C 0.0941(3) 0.7679(6) 0.0074(5) 0.053 Uani 1 1 d . . . C92 C 0.2196(2) 0.7675(5) -0.0190(5) 0.044 Uani 1 1 d . . . H92 H 0.2374 0.7540 -0.0359 0.053 Uiso 1 1 calc R . . C128 C 0.2329(2) -0.1202(5) 0.2194(4) 0.034 Uani 1 1 d . . . C83 C 0.0775(5) 0.8389(11) -0.0697(9) 0.096 Uani 1 1 d . . . H83 H 0.0810 0.8595 -0.1053 0.116 Uiso 1 1 calc R . . C104 C 0.1183(3) 0.1428(7) -0.3844(6) 0.057 Uani 1 1 d . . . H10B H 0.1372 0.1247 -0.3736 0.069 Uiso 1 1 calc R . . C101 C 0.0620(4) 0.1901(9) -0.4127(8) 0.081 Uani 1 1 d . . . H10C H 0.0424 0.2058 -0.4224 0.097 Uiso 1 1 calc R . . C122 C 0.1410(3) -0.2810(7) 0.2763(6) 0.065 Uani 1 1 d . . . H12D H 0.1330 -0.3161 0.2929 0.078 Uiso 1 1 calc R . . C121 C 0.1254(3) -0.2518(7) 0.2350(6) 0.066 Uani 1 1 d . . . H12E H 0.1064 -0.2677 0.2212 0.079 Uiso 1 1 calc R . . C151 C 0.2874(4) 0.4092(8) 0.5862(7) 0.071 Uani 1 1 d . . . H15E H 0.3078 0.4067 0.6015 0.085 Uiso 1 1 calc R . . C93 C 0.1952(2) 0.7295(5) -0.0201(5) 0.042 Uani 1 1 d . . . C81 C 0.0446(5) 0.8162(12) 0.0084(11) 0.110 Uani 1 1 d . . . H81 H 0.0258 0.8220 0.0251 0.132 Uiso 1 1 calc R . . C152 C 0.2805(3) 0.4358(8) 0.5322(7) 0.069 Uani 1 1 d . . . H15F H 0.2960 0.4528 0.5109 0.083 Uiso 1 1 calc R . . C82 C 0.0503(5) 0.8472(11) -0.0414(10) 0.098 Uani 1 1 d . . . H82 H 0.0358 0.8750 -0.0576 0.117 Uiso 1 1 calc R . . C80 C 0.0656(3) 0.7759(7) 0.0361(6) 0.066 Uani 1 1 d . . . C102 C 0.0729(4) 0.1464(10) -0.4497(9) 0.087 Uani 1 1 d . . . H10D H 0.0614 0.1321 -0.4838 0.104 Uiso 1 1 calc R . . N1 N 0.06167(15) 0.3590(3) 0.1884(3) 0.024 Uani 1 1 d . . . N4 N 0.07135(16) 0.2309(4) 0.2115(3) 0.030 Uani 1 1 d . . . N3 N 0.06208(16) 0.2073(4) 0.0832(3) 0.029 Uani 1 1 d . . . N2 N 0.05432(15) 0.3357(3) 0.0606(3) 0.024 Uani 1 1 d . . . N7 N 0.12221(14) 0.2774(3) 0.0429(3) 0.023 Uani 1 1 d . . . N9 N 0.13198(15) 0.2137(3) 0.1455(3) 0.027 Uani 1 1 d . . . N11 N 0.13148(15) 0.3179(3) 0.2082(3) 0.025 Uani 1 1 d . . . N5 N 0.12038(15) 0.3810(3) 0.1061(3) 0.025 Uani 1 1 d . . . N12 N 0.12657(15) 0.4267(3) 0.2037(3) 0.025 Uani 1 1 d . . . N6 N 0.11682(15) 0.3761(3) -0.0010(3) 0.021 Uani 1 1 d . . . N8 N 0.13001(15) 0.1696(3) 0.0474(3) 0.024 Uani 1 1 d . . . N10 N 0.14279(15) 0.2202(3) 0.2524(3) 0.024 Uani 1 1 d . . . N14 N 0.19110(14) 0.3024(3) 0.0275(3) 0.024 Uani 1 1 d . . . N15 N 0.20215(15) 0.2237(3) 0.1289(3) 0.026 Uani 1 1 d . . . N16 N 0.20219(16) 0.3273(3) 0.2071(3) 0.028 Uani 1 1 d . . . N13 N 0.19091(16) 0.4053(4) 0.1069(3) 0.027 Uani 1 1 d . . . O1 O 0.12595(14) 0.6470(3) 0.1042(3) 0.034 Uani 1 1 d . . . O2 O 0.12037(14) 0.6145(3) -0.0186(3) 0.037 Uani 1 1 d . . . O3 O 0.12818(13) 0.2826(3) -0.2176(3) 0.029 Uani 1 1 d . . . O4 O 0.13371(14) 0.1579(3) -0.1891(3) 0.032 Uani 1 1 d . . . O5 O 0.16805(13) -0.0419(3) 0.1363(3) 0.033 Uani 1 1 d . . . O6 O 0.17489(13) -0.0130(3) 0.2597(3) 0.029 Uani 1 1 d . . . O7 O 0.16893(14) 0.3181(3) 0.4652(3) 0.034 Uani 1 1 d . . . O8 O 0.16219(14) 0.4429(3) 0.4363(3) 0.034 Uani 1 1 d . . . Cl5 Cl 0.19459(6) 0.58021(13) -0.20681(12) 0.047 Uani 1 1 d . . . Cl2 Cl 0.00628(6) 0.18638(14) -0.26428(12) 0.049 Uani 1 1 d . . . Cl1 Cl -0.01689(7) 0.67154(15) 0.07449(13) 0.054 Uani 1 1 d . . . Cl4 Cl 0.04126(7) 0.35625(15) 0.54089(13) 0.055 Uani 1 1 d . . . Cl7 Cl 0.26718(8) 0.07607(19) 0.44225(17) 0.071 Uani 1 1 d . . . Cl6 Cl 0.22635(7) -0.02136(16) -0.12533(15) 0.061 Uani 1 1 d . . . Cl8 Cl 0.21252(6) 0.62967(13) 0.39531(11) 0.046 Uani 1 1 d . . . Cl3 Cl 0.02961(17) -0.1251(4) 0.2018(3) 0.137 Uani 1 1 d . . . Y1 Y 0.170810(14) 0.30913(3) 0.12070(3) 0.023 Uani 1 1 d . . . Y2 Y 0.088690(14) 0.28911(3) 0.13141(3) 0.022 Uani 1 1 d . . . C35 C 0.0178(8) -0.0096(18) 0.1860(15) 0.154 Uani 1 1 d . . . H35 H -0.0027 -0.0213 0.1859 0.184 Uiso 1 1 calc R . . C1B C 0.0990(4) 0.5728(8) 0.5259(7) 0.113 Uani 1 1 d G . . C2B C 0.1232(4) 0.5490(7) 0.4985(7) 0.107 Uani 1 1 d G . . H2B H 0.1293 0.5087 0.5061 0.129 Uiso 1 1 calc R . . C3B C 0.1385(3) 0.5840(10) 0.4598(8) 0.135 Uani 1 1 d G . . H3B H 0.1551 0.5678 0.4410 0.162 Uiso 1 1 calc R . . C4B C 0.1296(4) 0.6429(9) 0.4487(8) 0.178 Uani 1 1 d G . . H4B H 0.1401 0.6669 0.4222 0.213 Uiso 1 1 calc R . . C5B C 0.1054(5) 0.6667(7) 0.4761(9) 0.131 Uani 1 1 d G . . H5B H 0.0993 0.7069 0.4685 0.157 Uiso 1 1 calc R . . C6B C 0.0901(4) 0.6316(9) 0.5148(8) 0.137 Uani 1 1 d G . . H6B H 0.0735 0.6479 0.5335 0.164 Uiso 1 1 calc R . . C7B C 0.0821(6) 0.5309(15) 0.5605(13) 0.131 Uani 1 1 d . . . H7BC H 0.0657 0.5523 0.5781 0.197 Uiso 1 1 calc R . . H7BB H 0.0956 0.5134 0.5920 0.197 Uiso 1 1 calc R . . H7BA H 0.0736 0.4990 0.5346 0.197 Uiso 1 1 calc R . . C7D C 0.0378(2) 0.6438(6) 0.6867(5) 0.050 Uani 1 1 d D . . H7DC H 0.0196 0.6559 0.7057 0.075 Uiso 1 1 calc R . . H7DA H 0.0359 0.6018 0.6743 0.075 Uiso 1 1 calc R . . H7DB H 0.0402 0.6691 0.6521 0.075 Uiso 1 1 calc R . . C7F C 0.0956(3) 1.0152(6) 0.8003(5) 0.050 Uani 1 1 d D . . H7FB H 0.1119 1.0275 0.7760 0.075 Uiso 1 1 calc R . . H7FA H 0.0810 1.0479 0.8018 0.075 Uiso 1 1 calc R . . H7FC H 0.0856 0.9796 0.7828 0.075 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1F 0.240 0.240 0.240 0.000 0.018 0.000 C2F 0.180 0.180 0.180 0.000 0.013 0.000 C3F 0.149 0.149 0.149 0.000 0.011 0.000 C4F 0.150 0.150 0.150 0.000 0.011 0.000 C5F 0.155 0.155 0.155 0.000 0.011 0.000 C6F 0.276 0.276 0.276 0.000 0.020 0.000 C164 0.029 0.029 0.029 0.000 0.002 0.000 C1E 0.099 0.099 0.099 0.000 0.007 0.000 C2E 0.081 0.081 0.081 0.000 0.006 0.000 C3E 0.091 0.091 0.091 0.000 0.007 0.000 C4E 0.113 0.113 0.113 0.000 0.008 0.000 C5E 0.145 0.145 0.145 0.000 0.011 0.000 C6E 0.102 0.102 0.102 0.000 0.008 0.000 C163 0.029 0.029 0.029 0.000 0.002 0.000 C1C 0.138 0.138 0.138 0.000 0.010 0.000 C2C 0.149 0.149 0.149 0.000 0.011 0.000 C3C 0.153 0.153 0.153 0.000 0.011 0.000 C4C 0.172 0.172 0.172 0.000 0.013 0.000 C5C 0.289 0.289 0.289 0.000 0.021 0.000 C6C 0.179 0.179 0.179 0.000 0.013 0.000 C195 0.027 0.027 0.027 0.000 0.002 0.000 C196 0.031 0.031 0.031 0.000 0.002 0.000 C54 0.024 0.024 0.024 0.000 0.002 0.000 C30 0.035 0.035 0.035 0.000 0.003 0.000 C7C 0.134 0.134 0.134 0.000 0.010 0.000 C59 0.026 0.026 0.026 0.000 0.002 0.000 C200 0.034 0.034 0.034 0.000 0.002 0.000 C29 0.039 0.039 0.039 0.000 0.003 0.000 C7E 0.092 0.092 0.092 0.000 0.007 0.000 C198 0.037 0.037 0.037 0.000 0.003 0.000 C199 0.035 0.035 0.035 0.000 0.003 0.000 C70 0.029 0.029 0.029 0.000 0.002 0.000 C31 0.044 0.044 0.044 0.000 0.003 0.000 C168 0.031 0.031 0.031 0.000 0.002 0.000 C197 0.037 0.037 0.037 0.000 0.003 0.000 C46 0.025 0.025 0.025 0.000 0.002 0.000 C78 0.043 0.043 0.043 0.000 0.003 0.000 C34 0.121 0.121 0.121 0.000 0.009 0.000 C38 0.079 0.079 0.079 0.000 0.006 0.000 C37 0.118 0.118 0.118 0.000 0.009 0.000 C36 0.099 0.099 0.099 0.000 0.007 0.000 C75 0.027 0.027 0.027 0.000 0.002 0.000 C51 0.024 0.024 0.024 0.000 0.002 0.000 C1A 0.142 0.142 0.142 0.000 0.010 0.000 C2A 0.134 0.134 0.134 0.000 0.010 0.000 C3A 0.173 0.173 0.173 0.000 0.013 0.000 C4A 0.464 0.464 0.464 0.000 0.034 0.000 C5A 0.468 0.468 0.468 0.000 0.034 0.000 C6A 0.153 0.153 0.153 0.000 0.011 0.000 C79 0.060 0.060 0.060 0.000 0.004 0.000 C131 0.057 0.057 0.057 0.000 0.004 0.000 C76 0.023 0.023 0.023 0.000 0.002 0.000 C103 0.085 0.085 0.085 0.000 0.006 0.000 C62 0.025 0.025 0.025 0.000 0.002 0.000 C7A 0.216 0.216 0.216 0.000 0.016 0.000 C68 0.025 0.025 0.025 0.000 0.002 0.000 C171 0.032 0.032 0.032 0.000 0.002 0.000 C61 0.025 0.025 0.025 0.000 0.002 0.000 C1D 0.196 0.196 0.196 0.000 0.014 0.000 C2D 0.146 0.146 0.146 0.000 0.011 0.000 C3D 0.141 0.141 0.141 0.000 0.010 0.000 C4D 0.105 0.105 0.105 0.000 0.008 0.000 C5D 0.150 0.150 0.150 0.000 0.011 0.000 C6D 0.158 0.158 0.158 0.000 0.012 0.000 C45 0.021 0.021 0.021 0.000 0.002 0.000 C52 0.024 0.024 0.024 0.000 0.002 0.000 C173 0.030 0.030 0.030 0.000 0.002 0.000 C180 0.038 0.038 0.038 0.000 0.003 0.000 C4 0.032 0.032 0.032 0.000 0.002 0.000 C159 0.029 0.029 0.029 0.000 0.002 0.000 C8 0.031 0.031 0.031 0.000 0.002 0.000 C53 0.020 0.020 0.020 0.000 0.002 0.000 C146 0.033 0.033 0.033 0.000 0.002 0.000 C169 0.034 0.034 0.034 0.000 0.002 0.000 C49 0.028 0.028 0.028 0.000 0.002 0.000 C161 0.027 0.027 0.027 0.000 0.002 0.000 C183 0.027 0.027 0.027 0.000 0.002 0.000 C157 0.025 0.025 0.025 0.000 0.002 0.000 C47 0.029 0.029 0.029 0.000 0.002 0.000 C9 0.026 0.026 0.026 0.000 0.002 0.000 C67 0.030 0.030 0.030 0.000 0.002 0.000 C176 0.027 0.027 0.027 0.000 0.002 0.000 C97 0.035 0.035 0.035 0.000 0.003 0.000 C147 0.031 0.031 0.031 0.000 0.002 0.000 C69 0.024 0.024 0.024 0.000 0.002 0.000 C177 0.030 0.030 0.030 0.000 0.002 0.000 C172 0.029 0.029 0.029 0.000 0.002 0.000 C166 0.028 0.028 0.028 0.000 0.002 0.000 C117 0.032 0.032 0.032 0.000 0.002 0.000 C21 0.027 0.027 0.027 0.000 0.002 0.000 C162 0.025 0.025 0.025 0.000 0.002 0.000 C48 0.030 0.030 0.030 0.000 0.002 0.000 C116 0.033 0.033 0.033 0.000 0.002 0.000 C191 0.048 0.048 0.048 0.000 0.004 0.000 C158 0.029 0.029 0.029 0.000 0.002 0.000 C3 0.040 0.040 0.040 0.000 0.003 0.000 C11 0.032 0.032 0.032 0.000 0.002 0.000 C60 0.021 0.021 0.021 0.000 0.002 0.000 C55 0.030 0.030 0.030 0.000 0.002 0.000 C138 0.038 0.038 0.038 0.000 0.003 0.000 C73 0.027 0.027 0.027 0.000 0.002 0.000 C56 0.029 0.029 0.029 0.000 0.002 0.000 C115 0.032 0.032 0.032 0.000 0.002 0.000 C182 0.028 0.028 0.028 0.000 0.002 0.000 C95 0.037 0.037 0.037 0.000 0.003 0.000 C39 0.037 0.037 0.037 0.000 0.003 0.000 C98 0.042 0.042 0.042 0.000 0.003 0.000 C148 0.038 0.038 0.038 0.000 0.003 0.000 C57 0.027 0.027 0.027 0.000 0.002 0.000 C106 0.035 0.035 0.035 0.000 0.003 0.000 C174 0.032 0.032 0.032 0.000 0.002 0.000 C165 0.026 0.026 0.026 0.000 0.002 0.000 C17 0.039 0.039 0.039 0.000 0.003 0.000 C7 0.031 0.031 0.031 0.000 0.002 0.000 C188 0.035 0.035 0.035 0.000 0.003 0.000 C63 0.028 0.028 0.028 0.000 0.002 0.000 C1 0.033 0.033 0.033 0.000 0.002 0.000 C58 0.027 0.027 0.027 0.000 0.002 0.000 C66 0.029 0.029 0.029 0.000 0.002 0.000 C175 0.025 0.025 0.025 0.000 0.002 0.000 C153 0.048 0.048 0.048 0.000 0.003 0.000 C71 0.028 0.028 0.028 0.000 0.002 0.000 C137 0.034 0.034 0.034 0.000 0.003 0.000 C184 0.035 0.035 0.035 0.000 0.003 0.000 C14 0.038 0.038 0.038 0.000 0.003 0.000 C50 0.025 0.025 0.025 0.000 0.002 0.000 C136 0.037 0.037 0.037 0.000 0.003 0.000 C88 0.036 0.036 0.036 0.000 0.003 0.000 C144 0.042 0.042 0.042 0.000 0.003 0.000 C170 0.028 0.028 0.028 0.000 0.002 0.000 C28 0.035 0.035 0.035 0.000 0.003 0.000 C167 0.026 0.026 0.026 0.000 0.002 0.000 C96 0.032 0.032 0.032 0.000 0.002 0.000 C178 0.034 0.034 0.034 0.000 0.003 0.000 C27 0.031 0.031 0.031 0.000 0.002 0.000 C133 0.037 0.037 0.037 0.000 0.003 0.000 C65 0.030 0.030 0.030 0.000 0.002 0.000 C150 0.053 0.053 0.053 0.000 0.004 0.000 C44 0.041 0.041 0.041 0.000 0.003 0.000 C64 0.029 0.029 0.029 0.000 0.002 0.000 C179 0.040 0.040 0.040 0.000 0.003 0.000 C19 0.034 0.034 0.034 0.000 0.002 0.000 C2 0.044 0.044 0.044 0.000 0.003 0.000 C156 0.033 0.033 0.033 0.000 0.002 0.000 C119 0.050 0.050 0.050 0.000 0.004 0.000 C5 0.027 0.027 0.027 0.000 0.002 0.000 C123 0.059 0.059 0.059 0.000 0.004 0.000 C193 0.048 0.048 0.048 0.000 0.004 0.000 C125 0.036 0.036 0.036 0.000 0.003 0.000 C155 0.040 0.040 0.040 0.000 0.003 0.000 C10 0.030 0.030 0.030 0.000 0.002 0.000 C20 0.034 0.034 0.034 0.000 0.002 0.000 C135 0.040 0.040 0.040 0.000 0.003 0.000 C109 0.042 0.042 0.042 0.000 0.003 0.000 C72 0.029 0.029 0.029 0.000 0.002 0.000 C12 0.047 0.047 0.047 0.000 0.003 0.000 C186 0.042 0.042 0.042 0.000 0.003 0.000 C16 0.034 0.034 0.034 0.000 0.003 0.000 C77 0.041 0.041 0.041 0.000 0.003 0.000 C189 0.033 0.033 0.033 0.000 0.002 0.000 C74 0.030 0.030 0.030 0.000 0.002 0.000 C185 0.041 0.041 0.041 0.000 0.003 0.000 C18 0.043 0.043 0.043 0.000 0.003 0.000 C143 0.052 0.052 0.052 0.000 0.004 0.000 C105 0.041 0.041 0.041 0.000 0.003 0.000 C126 0.033 0.033 0.033 0.000 0.002 0.000 C187 0.039 0.039 0.039 0.000 0.003 0.000 C43 0.040 0.040 0.040 0.000 0.003 0.000 C139 0.043 0.043 0.043 0.000 0.003 0.000 C22 0.038 0.038 0.038 0.000 0.003 0.000 C118 0.039 0.039 0.039 0.000 0.003 0.000 C89 0.043 0.043 0.043 0.000 0.003 0.000 C140 0.042 0.042 0.042 0.000 0.003 0.000 C160 0.027 0.027 0.027 0.000 0.002 0.000 C130 0.054 0.054 0.054 0.000 0.004 0.000 C181 0.034 0.034 0.034 0.000 0.002 0.000 C40 0.046 0.046 0.046 0.000 0.003 0.000 C6 0.026 0.026 0.026 0.000 0.002 0.000 C25 0.039 0.039 0.039 0.000 0.003 0.000 C194 0.044 0.044 0.044 0.000 0.003 0.000 C113 0.039 0.039 0.039 0.000 0.003 0.000 C86 0.036 0.036 0.036 0.000 0.003 0.000 C120 0.050 0.050 0.050 0.000 0.004 0.000 C129 0.042 0.042 0.042 0.000 0.003 0.000 C142 0.051 0.051 0.051 0.000 0.004 0.000 C90 0.045 0.045 0.045 0.000 0.003 0.000 C114 0.035 0.035 0.035 0.000 0.003 0.000 C26 0.035 0.035 0.035 0.000 0.003 0.000 C112 0.047 0.047 0.047 0.000 0.003 0.000 C42 0.047 0.047 0.047 0.000 0.003 0.000 C192 0.055 0.055 0.055 0.000 0.004 0.000 C13 0.054 0.054 0.054 0.000 0.004 0.000 C99 0.047 0.047 0.047 0.000 0.003 0.000 C108 0.033 0.033 0.033 0.000 0.002 0.000 C87 0.035 0.035 0.035 0.000 0.003 0.000 C149 0.040 0.040 0.040 0.000 0.003 0.000 C100 0.050 0.050 0.050 0.000 0.004 0.000 C132 0.054 0.054 0.054 0.000 0.004 0.000 C124 0.047 0.047 0.047 0.000 0.003 0.000 C127 0.035 0.035 0.035 0.000 0.003 0.000 C145 0.036 0.036 0.036 0.000 0.003 0.000 C41 0.051 0.051 0.051 0.000 0.004 0.000 C107 0.029 0.029 0.029 0.000 0.002 0.000 C141 0.047 0.047 0.047 0.000 0.003 0.000 C15 0.040 0.040 0.040 0.000 0.003 0.000 C110 0.058 0.058 0.058 0.000 0.004 0.000 C91 0.048 0.048 0.048 0.000 0.004 0.000 C190 0.042 0.042 0.042 0.000 0.003 0.000 C134 0.047 0.047 0.047 0.000 0.003 0.000 C84 0.069 0.069 0.069 0.000 0.005 0.000 C23 0.044 0.044 0.044 0.000 0.003 0.000 C32 0.040 0.040 0.040 0.000 0.003 0.000 C111 0.058 0.058 0.058 0.000 0.004 0.000 C24 0.043 0.043 0.043 0.000 0.003 0.000 C94 0.044 0.044 0.044 0.000 0.003 0.000 C33 0.051 0.051 0.051 0.000 0.004 0.000 C154 0.057 0.057 0.057 0.000 0.004 0.000 C85 0.053 0.053 0.053 0.000 0.004 0.000 C92 0.044 0.044 0.044 0.000 0.003 0.000 C128 0.034 0.034 0.034 0.000 0.002 0.000 C83 0.096 0.096 0.096 0.000 0.007 0.000 C104 0.057 0.057 0.057 0.000 0.004 0.000 C101 0.081 0.081 0.081 0.000 0.006 0.000 C122 0.065 0.065 0.065 0.000 0.005 0.000 C121 0.066 0.066 0.066 0.000 0.005 0.000 C151 0.071 0.071 0.071 0.000 0.005 0.000 C93 0.042 0.042 0.042 0.000 0.003 0.000 C81 0.110 0.110 0.110 0.000 0.008 0.000 C152 0.069 0.069 0.069 0.000 0.005 0.000 C82 0.098 0.098 0.098 0.000 0.007 0.000 C80 0.066 0.066 0.066 0.000 0.005 0.000 C102 0.087 0.087 0.087 0.000 0.006 0.000 N1 0.024 0.024 0.024 0.000 0.002 0.000 N4 0.030 0.030 0.030 0.000 0.002 0.000 N3 0.029 0.029 0.029 0.000 0.002 0.000 N2 0.024 0.024 0.024 0.000 0.002 0.000 N7 0.023 0.023 0.023 0.000 0.002 0.000 N9 0.027 0.027 0.027 0.000 0.002 0.000 N11 0.025 0.025 0.025 0.000 0.002 0.000 N5 0.025 0.025 0.025 0.000 0.002 0.000 N12 0.025 0.025 0.025 0.000 0.002 0.000 N6 0.021 0.021 0.021 0.000 0.002 0.000 N8 0.024 0.024 0.024 0.000 0.002 0.000 N10 0.024 0.024 0.024 0.000 0.002 0.000 N14 0.024 0.024 0.024 0.000 0.002 0.000 N15 0.026 0.026 0.026 0.000 0.002 0.000 N16 0.028 0.028 0.028 0.000 0.002 0.000 N13 0.027 0.027 0.027 0.000 0.002 0.000 O1 0.034 0.034 0.034 0.000 0.002 0.000 O2 0.037 0.037 0.037 0.000 0.003 0.000 O3 0.029 0.029 0.029 0.000 0.002 0.000 O4 0.032 0.032 0.032 0.000 0.002 0.000 O5 0.033 0.033 0.033 0.000 0.002 0.000 O6 0.029 0.029 0.029 0.000 0.002 0.000 O7 0.034 0.034 0.034 0.000 0.002 0.000 O8 0.034 0.034 0.034 0.000 0.003 0.000 Cl5 0.047 0.047 0.047 0.000 0.003 0.000 Cl2 0.049 0.049 0.049 0.000 0.004 0.000 Cl1 0.054 0.054 0.054 0.000 0.004 0.000 Cl4 0.055 0.055 0.055 0.000 0.004 0.000 Cl7 0.071 0.071 0.071 0.000 0.005 0.000 Cl6 0.061 0.061 0.061 0.000 0.004 0.000 Cl8 0.046 0.046 0.046 0.000 0.003 0.000 Cl3 0.137 0.137 0.137 0.000 0.010 0.000 Y1 0.023 0.023 0.023 0.000 0.002 0.000 Y2 0.022 0.022 0.022 0.000 0.002 0.000 C35 0.154 0.154 0.154 0.000 0.011 0.000 C1B 0.113 0.113 0.113 0.000 0.008 0.000 C2B 0.107 0.107 0.107 0.000 0.008 0.000 C3B 0.135 0.135 0.135 0.000 0.010 0.000 C4B 0.178 0.178 0.178 0.000 0.013 0.000 C5B 0.131 0.131 0.131 0.000 0.010 0.000 C6B 0.137 0.137 0.137 0.000 0.010 0.000 C7B 0.131 0.131 0.131 0.000 0.010 0.000 C7D 0.050 0.050 0.050 0.000 0.004 0.000 C7F 0.050 0.050 0.050 0.000 0.004 0.000 _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 C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C1F C7F 1.491(12) . ? C2F C3F 1.3900 . ? C3F C4F 1.3900 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? C164 C163 1.372(14) . ? C164 C165 1.441(13) . ? C1E C2E 1.3900 . ? C1E C6E 1.3900 . ? C1E C7E 1.60(2) . ? C2E C3E 1.3900 . ? C3E C4E 1.3900 . ? C4E C5E 1.3900 . ? C5E C6E 1.3900 . ? C163 C162 1.430(13) . ? C1C C2C 1.3900 . ? C1C C6C 1.3900 . ? C1C C7C 1.41(3) . ? C2C C3C 1.3900 . ? C3C C4C 1.3900 . ? C4C C5C 1.3900 . ? C5C C6C 1.3900 . ? C195 C200 1.393(13) . ? C195 C196 1.409(12) . ? C195 C176 1.502(12) . ? C196 C197 1.370(15) . ? C54 C55 1.386(12) . ? C54 C59 1.387(13) . ? C54 C53 1.446(12) . ? C30 C29 1.345(15) . ? C30 C31 1.372(15) . ? C30 Cl2 1.773(10) . ? C59 C58 1.410(13) . ? C59 C60 1.451(12) . ? C200 C199 1.371(14) . ? C29 C28 1.371(15) . ? C198 C197 1.359(15) . ? C198 C199 1.414(14) . ? C198 Cl8 1.748(10) . ? C70 C71 1.373(13) . ? C70 C75 1.393(14) . ? C70 C69 1.444(12) . ? C31 C32 1.346(16) . ? C168 C169 1.342(14) . ? C168 C167 1.439(13) . ? C46 C47 1.386(14) . ? C46 C51 1.390(12) . ? C46 C45 1.460(12) . ? C78 C79 1.363(19) . ? C78 C77 1.399(15) . ? C34 C33 1.35(3) . ? C34 C35 1.49(5) . ? C38 C37 1.27(3) . ? C38 C33 1.38(2) . ? C37 C36 1.51(3) . ? C36 C35 1.29(4) . ? C36 Cl3 1.80(3) . ? C75 C74 1.396(13) . ? C75 C76 1.458(12) . ? C51 C50 1.413(12) . ? C51 C52 1.442(13) . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C1A C7A 1.46(4) . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? C79 C80 1.38(2) . ? C131 C132 1.38(2) . ? C131 C130 1.411(18) . ? C76 N12 1.335(12) . ? C76 N11 1.388(12) . ? C103 C104 1.32(2) . ? C103 C102 1.44(3) . ? C62 C63 1.367(13) . ? C62 C67 1.421(13) . ? C62 C61 1.449(12) . ? C68 N10 1.338(12) . ? C68 N9 1.389(12) . ? C68 C67 1.443(14) . ? C171 C170 1.396(13) . ? C171 C172 1.422(15) . ? C171 C189 1.484(14) . ? C61 N8 1.341(11) . ? C61 N9 1.369(12) . ? C1D C2D 1.3900 . ? C1D C6D 1.3900 . ? C1D C7D 1.491(11) . ? C2D C3D 1.3900 . ? C3D C4D 1.3900 . ? C4D C5D 1.3900 . ? C5D C6D 1.3900 . ? C45 N12 1.335(11) . ? C45 N5 1.385(11) . ? C52 N6 1.316(12) . ? C52 N5 1.380(11) . ? C173 C174 1.350(15) . ? C173 C172 1.423(13) . ? C180 C179 1.335(15) . ? C180 C181 1.414(14) . ? C180 Cl5 1.747(11) . ? C4 N1 1.359(13) . ? C4 C5 1.400(13) . ? C4 C3 1.447(15) . ? C159 C158 1.362(13) . ? C159 C160 1.425(14) . ? C8 C7 1.365(14) . ? C8 C9 1.436(13) . ? C53 N6 1.340(12) . ? C53 N7 1.373(11) . ? C146 C137 1.357(15) . ? C146 C145 1.430(14) . ? C146 C147 1.492(13) . ? C169 C170 1.454(14) . ? C49 O2 1.369(12) . ? C49 C50 1.378(13) . ? C49 C48 1.425(13) . ? C161 C162 1.388(14) . ? C161 C160 1.423(13) . ? C161 C177 1.511(13) . ? C183 C184 1.403(13) . ? C183 C188 1.412(14) . ? C183 C166 1.488(13) . ? C157 N13 1.367(12) . ? C157 C176 1.392(12) . ? C157 C158 1.434(13) . ? C47 C48 1.364(14) . ? C9 N2 1.372(11) . ? C9 C10 1.407(13) . ? C67 C66 1.391(14) . ? C176 C175 1.417(13) . ? C97 C106 1.375(14) . ? C97 O3 1.384(12) . ? C97 C98 1.406(14) . ? C147 C156 1.364(14) . ? C147 C148 1.411(14) . ? C69 N10 1.331(12) . ? C69 N11 1.373(11) . ? C177 C178 1.380(14) . ? C177 C182 1.381(13) . ? C172 N16 1.404(12) . ? C166 C165 1.395(13) . ? C166 C167 1.404(13) . ? C117 O5 1.370(12) . ? C117 C118 1.407(14) . ? C117 C126 1.409(14) . ? C21 C22 1.392(13) . ? C21 C26 1.408(14) . ? C21 C5 1.508(13) . ? C162 N14 1.403(11) . ? C48 O1 1.385(12) . ? C116 C107 1.361(14) . ? C116 O4 1.392(11) . ? C116 C115 1.425(13) . ? C191 C190 1.377(17) . ? C191 C192 1.377(18) . ? C3 C2 1.369(16) . ? C11 N3 1.364(12) . ? C11 C10 1.418(14) . ? C11 C12 1.458(16) . ? C60 N8 1.311(12) . ? C60 N7 1.403(11) . ? C55 C56 1.385(13) . ? C138 C139 1.373(15) . ? C138 C137 1.386(14) . ? C73 O8 1.369(11) . ? C73 C74 1.383(13) . ? C73 C72 1.469(14) . ? C56 O3 1.374(11) . ? C56 C57 1.421(14) . ? C115 C114 1.377(13) . ? C182 C181 1.395(14) . ? C95 C94 1.360(16) . ? C95 C96 1.421(14) . ? C39 C40 1.408(15) . ? C39 C44 1.435(15) . ? C39 C20 1.491(13) . ? C98 C99 1.322(16) . ? C148 C149 1.393(15) . ? C148 C153 1.434(15) . ? C57 O4 1.366(11) . ? C57 C58 1.381(13) . ? C106 C105 1.431(15) . ? C106 C107 1.477(13) . ? C174 C175 1.438(13) . ? C165 N14 1.385(12) . ? C17 C18 1.372(16) . ? C17 C16 1.413(15) . ? C7 C6 1.411(13) . ? C188 C187 1.362(15) . ? C63 C64 1.376(13) . ? C1 N1 1.390(12) . ? C1 C20 1.402(14) . ? C1 C2 1.423(16) . ? C66 C65 1.373(14) . ? C175 N16 1.376(12) . ? C153 C152 1.394(19) . ? C153 C154 1.424(18) . ? C71 C72 1.368(13) . ? C137 O7 1.418(12) . ? C184 C185 1.372(15) . ? C14 N3 1.383(14) . ? C14 C15 1.401(15) . ? C14 C13 1.447(17) . ? C136 C127 1.364(15) . ? C136 O6 1.401(12) . ? C136 C135 1.404(15) . ? C88 C89 1.425(16) . ? C88 C93 1.436(15) . ? C88 C87 1.439(14) . ? C144 C143 1.351(17) . ? C144 C145 1.430(16) . ? C170 N15 1.366(12) . ? C28 C27 1.392(13) . ? C167 N15 1.394(12) . ? C96 C87 1.323(15) . ? C96 O2 1.422(12) . ? C178 C179 1.384(15) . ? C27 C32 1.391(15) . ? C27 C10 1.508(12) . ? C133 C134 1.405(17) . ? C133 C132 1.433(16) . ? C133 C128 1.458(14) . ? C65 O6 1.394(12) . ? C65 C64 1.400(13) . ? C150 C149 1.371(17) . ? C150 C151 1.39(2) . ? C44 C43 1.354(16) . ? C64 O5 1.390(12) . ? C19 N4 1.381(13) . ? C19 C20 1.389(15) . ? C19 C18 1.427(15) . ? C156 C155 1.392(14) . ? C156 O8 1.399(11) . ? C119 C118 1.383(17) . ? C119 C120 1.384(18) . ? C5 C6 1.442(13) . ? C123 C124 1.349(19) . ? C123 C122 1.40(2) . ? C193 C194 1.364(17) . ? C193 C192 1.384(17) . ? C125 C126 1.416(14) . ? C125 C124 1.417(16) . ? C125 C120 1.446(15) . ? C155 C154 1.374(17) . ? C135 C134 1.325(16) . ? C109 C108 1.393(15) . ? C109 C110 1.418(17) . ? C72 O7 1.364(11) . ? C12 C13 1.321(18) . ? C186 C185 1.375(16) . ? C186 C187 1.392(15) . ? C186 Cl6 1.762(12) . ? C16 N4 1.384(14) . ? C16 C15 1.397(15) . ? C77 O1 1.390(13) . ? C77 C86 1.390(15) . ? C189 C190 1.387(14) . ? C189 C194 1.416(15) . ? C143 C142 1.439(17) . ? C105 C104 1.421(18) . ? C105 C100 1.432(16) . ? C126 C127 1.490(14) . ? C43 C42 1.394(16) . ? C139 C140 1.391(16) . ? C22 C23 1.357(17) . ? C89 C90 1.366(16) . ? C140 C141 1.428(16) . ? C140 C145 1.442(15) . ? C160 N13 1.377(12) . ? C130 C129 1.371(17) . ? C40 C41 1.396(16) . ? C6 N2 1.361(13) . ? C25 C24 1.358(15) . ? C25 C26 1.392(16) . ? C113 C114 1.389(15) . ? C113 C108 1.427(14) . ? C113 C112 1.430(15) . ? C86 C85 1.385(17) . ? C86 C87 1.521(13) . ? C120 C121 1.44(2) . ? C129 C128 1.399(15) . ? C142 C141 1.374(18) . ? C90 C91 1.451(16) . ? C112 C111 1.298(19) . ? C42 C41 1.381(18) . ? C42 Cl4 1.766(12) . ? C192 Cl7 1.737(14) . ? C99 C100 1.453(18) . ? C108 C107 1.455(13) . ? C100 C101 1.36(2) . ? C127 C128 1.420(14) . ? C15 C33 1.494(18) . ? C110 C111 1.403(19) . ? C91 C92 1.353(18) . ? C84 C83 1.36(3) . ? C84 C85 1.40(2) . ? C23 C24 1.379(17) . ? C24 Cl1 1.772(12) . ? C94 C93 1.429(17) . ? C85 C80 1.479(19) . ? C92 C93 1.378(16) . ? C83 C82 1.42(3) . ? C101 C102 1.39(3) . ? C122 C121 1.30(2) . ? C151 C152 1.37(2) . ? C81 C82 1.36(3) . ? C81 C80 1.41(3) . ? N1 Y2 2.403(7) . ? N4 Y2 2.405(8) . ? N3 Y2 2.396(8) . ? N2 Y2 2.374(7) . ? N7 Y2 2.600(6) . ? N7 Y1 2.781(6) . ? N9 Y2 2.561(7) . ? N9 Y1 2.825(7) . ? N11 Y2 2.565(7) . ? N11 Y1 2.746(7) . ? N5 Y2 2.577(7) . ? N5 Y1 2.759(7) . ? N14 Y1 2.362(7) . ? N15 Y1 2.361(7) . ? N16 Y1 2.355(7) . ? N13 Y1 2.356(8) . ? Y1 Y2 3.7086(9) . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C1B C7B 1.46(3) . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? 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 C2F C1F C6F 120.0 . . ? C2F C1F C7F 122.0(11) . . ? C6F C1F C7F 116.3(11) . . ? C1F C2F C3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C3F C4F C5F 120.0 . . ? C6F C5F C4F 120.0 . . ? C5F C6F C1F 120.0 . . ? C163 C164 C165 106.2(8) . . ? C2E C1E C6E 120.0 . . ? C2E C1E C7E 120.4(12) . . ? C6E C1E C7E 119.6(12) . . ? C3E C2E C1E 120.0 . . ? C2E C3E C4E 120.0 . . ? C3E C4E C5E 120.0 . . ? C6E C5E C4E 120.0 . . ? C5E C6E C1E 120.0 . . ? C164 C163 C162 107.9(8) . . ? C2C C1C C6C 120.0 . . ? C2C C1C C7C 128(2) . . ? C6C C1C C7C 112(2) . . ? C1C C2C C3C 120.0 . . ? C2C C3C C4C 120.0 . . ? C5C C4C C3C 120.0 . . ? C4C C5C C6C 120.0 . . ? C5C C6C C1C 120.0 . . ? C200 C195 C196 118.7(8) . . ? C200 C195 C176 120.0(8) . . ? C196 C195 C176 121.2(8) . . ? C197 C196 C195 120.5(9) . . ? C55 C54 C59 120.3(8) . . ? C55 C54 C53 133.8(9) . . ? C59 C54 C53 105.9(7) . . ? C29 C30 C31 121.0(9) . . ? C29 C30 Cl2 119.4(7) . . ? C31 C30 Cl2 119.6(8) . . ? C54 C59 C58 122.4(8) . . ? C54 C59 C60 107.5(8) . . ? C58 C59 C60 130.0(8) . . ? C199 C200 C195 120.8(9) . . ? C30 C29 C28 120.4(9) . . ? C197 C198 C199 120.9(10) . . ? C197 C198 Cl8 120.8(8) . . ? C199 C198 Cl8 118.2(7) . . ? C200 C199 C198 118.7(9) . . ? C71 C70 C75 120.2(9) . . ? C71 C70 C69 133.4(9) . . ? C75 C70 C69 106.4(8) . . ? C32 C31 C30 118.8(10) . . ? C169 C168 C167 108.8(9) . . ? C198 C197 C196 120.0(9) . . ? C47 C46 C51 121.2(8) . . ? C47 C46 C45 133.6(8) . . ? C51 C46 C45 105.1(7) . . ? C79 C78 C77 119.5(11) . . ? C33 C34 C35 120(3) . . ? C37 C38 C33 119(2) . . ? C38 C37 C36 122(3) . . ? C35 C36 C37 121(3) . . ? C35 C36 Cl3 117(2) . . ? C37 C36 Cl3 121.9(19) . . ? C70 C75 C74 122.3(8) . . ? C70 C75 C76 106.4(8) . . ? C74 C75 C76 131.0(9) . . ? C46 C51 C50 120.8(8) . . ? C46 C51 C52 108.0(8) . . ? C50 C51 C52 130.8(8) . . ? C2A C1A C6A 120.0 . . ? C2A C1A C7A 125(3) . . ? C6A C1A C7A 115(3) . . ? C1A C2A C3A 120.0 . . ? C2A C3A C4A 120.0 . . ? C5A C4A C3A 120.0 . . ? C6A C5A C4A 120.0 . . ? C5A C6A C1A 120.0 . . ? C78 C79 C80 121.1(13) . . ? C132 C131 C130 119.9(12) . . ? N12 C76 N11 127.2(7) . . ? N12 C76 C75 122.8(8) . . ? N11 C76 C75 109.9(7) . . ? C104 C103 C102 122.6(18) . . ? C63 C62 C67 121.2(8) . . ? C63 C62 C61 134.1(8) . . ? C67 C62 C61 104.6(8) . . ? N10 C68 N9 126.8(8) . . ? N10 C68 C67 122.7(8) . . ? N9 C68 C67 110.5(8) . . ? C170 C171 C172 124.9(9) . . ? C170 C171 C189 119.3(9) . . ? C172 C171 C189 115.5(8) . . ? N8 C61 N9 127.1(8) . . ? N8 C61 C62 120.4(8) . . ? N9 C61 C62 112.2(7) . . ? C2D C1D C6D 120.0 . . ? C2D C1D C7D 119.5(10) . . ? C6D C1D C7D 118.5(10) . . ? C1D C2D C3D 120.0 . . ? C4D C3D C2D 120.0 . . ? C3D C4D C5D 120.0 . . ? C6D C5D C4D 120.0 . . ? C5D C6D C1D 120.0 . . ? N12 C45 N5 126.8(8) . . ? N12 C45 C46 122.4(7) . . ? N5 C45 C46 110.5(6) . . ? N6 C52 N5 127.9(8) . . ? N6 C52 C51 122.2(8) . . ? N5 C52 C51 109.8(7) . . ? C174 C173 C172 106.7(8) . . ? C179 C180 C181 121.9(10) . . ? C179 C180 Cl5 119.6(8) . . ? C181 C180 Cl5 118.5(8) . . ? N1 C4 C5 126.7(8) . . ? N1 C4 C3 111.6(8) . . ? C5 C4 C3 121.7(9) . . ? C158 C159 C160 105.4(8) . . ? C7 C8 C9 106.6(8) . . ? N6 C53 N7 126.3(7) . . ? N6 C53 C54 122.2(8) . . ? N7 C53 C54 111.3(8) . . ? C137 C146 C145 118.7(9) . . ? C137 C146 C147 118.9(8) . . ? C145 C146 C147 121.9(9) . . ? C168 C169 C170 105.9(9) . . ? O2 C49 C50 117.5(8) . . ? O2 C49 C48 122.1(8) . . ? C50 C49 C48 120.4(8) . . ? C162 C161 C160 127.5(8) . . ? C162 C161 C177 114.9(8) . . ? C160 C161 C177 117.4(8) . . ? C184 C183 C188 118.6(9) . . ? C184 C183 C166 121.3(8) . . ? C188 C183 C166 120.0(8) . . ? N13 C157 C176 125.8(8) . . ? N13 C157 C158 110.9(7) . . ? C176 C157 C158 122.7(8) . . ? C48 C47 C46 118.6(8) . . ? N2 C9 C10 125.3(8) . . ? N2 C9 C8 109.9(8) . . ? C10 C9 C8 124.4(8) . . ? C66 C67 C62 120.2(9) . . ? C66 C67 C68 132.8(9) . . ? C62 C67 C68 106.7(8) . . ? C157 C176 C175 125.0(8) . . ? C157 C176 C195 118.1(8) . . ? C175 C176 C195 116.8(7) . . ? C106 C97 O3 119.4(8) . . ? C106 C97 C98 121.7(9) . . ? O3 C97 C98 118.4(9) . . ? C156 C147 C148 118.9(9) . . ? C156 C147 C146 116.6(8) . . ? C148 C147 C146 124.4(8) . . ? N10 C69 N11 128.5(8) . . ? N10 C69 C70 120.4(8) . . ? N11 C69 C70 111.0(8) . . ? C178 C177 C182 118.4(9) . . ? C178 C177 C161 120.7(8) . . ? C182 C177 C161 120.9(8) . . ? N16 C172 C171 125.4(8) . . ? N16 C172 C173 110.4(8) . . ? C171 C172 C173 123.8(9) . . ? C165 C166 C167 125.3(8) . . ? C165 C166 C183 119.1(8) . . ? C167 C166 C183 115.2(8) . . ? O5 C117 C118 118.8(8) . . ? O5 C117 C126 118.6(8) . . ? C118 C117 C126 122.4(9) . . ? C22 C21 C26 118.5(9) . . ? C22 C21 C5 119.6(8) . . ? C26 C21 C5 121.9(8) . . ? C161 C162 N14 125.1(8) . . ? C161 C162 C163 124.9(8) . . ? N14 C162 C163 109.7(8) . . ? C47 C48 O1 117.7(8) . . ? C47 C48 C49 121.2(9) . . ? O1 C48 C49 120.9(8) . . ? C107 C116 O4 119.7(8) . . ? C107 C116 C115 122.4(8) . . ? O4 C116 C115 117.8(8) . . ? C190 C191 C192 118.2(11) . . ? C159 C158 C157 107.2(8) . . ? C2 C3 C4 104.1(10) . . ? N3 C11 C10 126.3(9) . . ? N3 C11 C12 111.0(9) . . ? C10 C11 C12 122.5(9) . . ? N8 C60 N7 127.2(7) . . ? N8 C60 C59 123.5(8) . . ? N7 C60 C59 109.1(7) . . ? C56 C55 C54 118.5(9) . . ? C139 C138 C137 119.0(10) . . ? O8 C73 C74 118.9(8) . . ? O8 C73 C72 120.5(8) . . ? C74 C73 C72 120.7(8) . . ? O3 C56 C55 116.3(8) . . ? O3 C56 C57 122.4(8) . . ? C55 C56 C57 121.2(8) . . ? C114 C115 C116 118.8(9) . . ? C177 C182 C181 122.0(8) . . ? C94 C95 C96 118.1(10) . . ? C40 C39 C44 116.1(9) . . ? C40 C39 C20 120.6(9) . . ? C44 C39 C20 123.4(9) . . ? C99 C98 C97 122.3(11) . . ? C149 C148 C147 124.0(9) . . ? C149 C148 C153 117.3(9) . . ? C147 C148 C153 118.5(9) . . ? O4 C57 C58 118.5(8) . . ? O4 C57 C56 120.9(8) . . ? C58 C57 C56 120.6(8) . . ? C97 C106 C105 118.4(9) . . ? C97 C106 C107 118.4(8) . . ? C105 C106 C107 122.9(9) . . ? C173 C174 C175 108.0(8) . . ? N14 C165 C166 125.3(7) . . ? N14 C165 C164 110.7(8) . . ? C166 C165 C164 124.0(8) . . ? C18 C17 C16 108.4(10) . . ? C8 C7 C6 106.2(8) . . ? C187 C188 C183 121.2(9) . . ? C62 C63 C64 118.6(8) . . ? N1 C1 C20 125.9(9) . . ? N1 C1 C2 108.4(9) . . ? C20 C1 C2 125.6(9) . . ? C57 C58 C59 117.1(8) . . ? C65 C66 C67 117.3(8) . . ? N16 C175 C176 125.0(7) . . ? N16 C175 C174 109.8(8) . . ? C176 C175 C174 125.2(8) . . ? C152 C153 C154 119.7(12) . . ? C152 C153 C148 120.3(11) . . ? C154 C153 C148 120.0(10) . . ? C72 C71 C70 120.7(9) . . ? C146 C137 C138 123.5(9) . . ? C146 C137 O7 117.6(8) . . ? C138 C137 O7 118.3(9) . . ? C185 C184 C183 120.2(9) . . ? N3 C14 C15 125.4(9) . . ? N3 C14 C13 109.1(9) . . ? C15 C14 C13 125.4(11) . . ? C49 C50 C51 117.8(8) . . ? C127 C136 O6 118.8(9) . . ? C127 C136 C135 122.8(9) . . ? O6 C136 C135 118.2(9) . . ? C89 C88 C93 117.8(9) . . ? C89 C88 C87 122.7(9) . . ? C93 C88 C87 119.5(10) . . ? C143 C144 C145 121.0(10) . . ? N15 C170 C171 126.7(9) . . ? N15 C170 C169 110.6(8) . . ? C171 C170 C169 122.5(9) . . ? C29 C28 C27 120.4(9) . . ? N15 C167 C166 126.3(8) . . ? N15 C167 C168 108.6(7) . . ? C166 C167 C168 124.9(8) . . ? C87 C96 C95 124.0(9) . . ? C87 C96 O2 119.2(8) . . ? C95 C96 O2 116.8(9) . . ? C177 C178 C179 121.0(9) . . ? C32 C27 C28 116.8(9) . . ? C32 C27 C10 120.9(8) . . ? C28 C27 C10 122.2(8) . . ? C134 C133 C132 121.8(10) . . ? C134 C133 C128 120.0(9) . . ? C132 C133 C128 118.3(10) . . ? C66 C65 O6 116.8(8) . . ? C66 C65 C64 122.3(9) . . ? O6 C65 C64 120.9(8) . . ? C149 C150 C151 120.5(13) . . ? C43 C44 C39 124.5(10) . . ? C63 C64 O5 117.1(8) . . ? C63 C64 C65 120.3(9) . . ? O5 C64 C65 122.5(8) . . ? C180 C179 C178 119.9(10) . . ? N4 C19 C20 125.3(9) . . ? N4 C19 C18 109.1(9) . . ? C20 C19 C18 125.1(9) . . ? C3 C2 C1 109.5(10) . . ? C147 C156 C155 123.8(9) . . ? C147 C156 O8 118.5(8) . . ? C155 C156 O8 117.8(8) . . ? C118 C119 C120 121.1(11) . . ? C4 C5 C6 126.1(9) . . ? C4 C5 C21 117.2(8) . . ? C6 C5 C21 116.3(7) . . ? C124 C123 C122 121.2(13) . . ? C194 C193 C192 119.5(11) . . ? C126 C125 C124 122.9(9) . . ? C126 C125 C120 118.6(9) . . ? C124 C125 C120 118.4(10) . . ? C154 C155 C156 119.2(10) . . ? C9 C10 C11 125.2(8) . . ? C9 C10 C27 117.9(8) . . ? C11 C10 C27 116.4(8) . . ? C19 C20 C1 126.8(9) . . ? C19 C20 C39 117.1(9) . . ? C1 C20 C39 115.5(9) . . ? C134 C135 C136 119.6(11) . . ? C108 C109 C110 119.4(10) . . ? O7 C72 C71 119.9(9) . . ? O7 C72 C73 121.3(8) . . ? C71 C72 C73 118.7(8) . . ? C13 C12 C11 105.7(11) . . ? C185 C186 C187 122.0(11) . . ? C185 C186 Cl6 119.1(8) . . ? C187 C186 Cl6 118.9(9) . . ? N4 C16 C15 125.1(9) . . ? N4 C16 C17 108.5(9) . . ? C15 C16 C17 126.2(10) . . ? O1 C77 C86 121.3(9) . . ? O1 C77 C78 117.4(9) . . ? C86 C77 C78 121.2(10) . . ? C190 C189 C194 117.3(9) . . ? C190 C189 C171 121.4(9) . . ? C194 C189 C171 121.3(9) . . ? C73 C74 C75 117.3(9) . . ? C184 C185 C186 119.5(10) . . ? C17 C18 C19 106.5(9) . . ? C144 C143 C142 121.5(12) . . ? C104 C105 C106 123.6(10) . . ? C104 C105 C100 117.2(10) . . ? C106 C105 C100 119.2(10) . . ? C117 C126 C125 118.4(9) . . ? C117 C126 C127 117.2(9) . . ? C125 C126 C127 124.1(9) . . ? C188 C187 C186 118.4(10) . . ? C44 C43 C42 116.2(11) . . ? C138 C139 C140 120.8(10) . . ? C23 C22 C21 121.8(10) . . ? C119 C118 C117 118.9(10) . . ? C90 C89 C88 120.9(10) . . ? C139 C140 C141 122.5(10) . . ? C139 C140 C145 119.9(10) . . ? C141 C140 C145 117.6(10) . . ? N13 C160 C161 123.8(9) . . ? N13 C160 C159 112.2(8) . . ? C161 C160 C159 123.8(8) . . ? C129 C130 C131 121.3(13) . . ? C182 C181 C180 116.7(9) . . ? C41 C40 C39 120.8(11) . . ? N2 C6 C7 111.9(8) . . ? N2 C6 C5 124.0(8) . . ? C7 C6 C5 123.9(9) . . ? C24 C25 C26 120.1(10) . . ? C193 C194 C189 120.9(10) . . ? C114 C113 C108 121.4(9) . . ? C114 C113 C112 122.4(9) . . ? C108 C113 C112 116.1(9) . . ? C85 C86 C77 121.4(10) . . ? C85 C86 C87 123.1(9) . . ? C77 C86 C87 115.2(9) . . ? C119 C120 C121 124.1(12) . . ? C119 C120 C125 120.7(11) . . ? C121 C120 C125 115.2(11) . . ? C130 C129 C128 121.0(11) . . ? C141 C142 C143 118.2(11) . . ? C89 C90 C91 120.2(11) . . ? C115 C114 C113 120.7(9) . . ? C25 C26 C21 119.0(9) . . ? C111 C112 C113 122.8(11) . . ? C41 C42 C43 123.6(11) . . ? C41 C42 Cl4 118.5(9) . . ? C43 C42 Cl4 117.9(9) . . ? C191 C192 C193 121.6(12) . . ? C191 C192 Cl7 119.5(10) . . ? C193 C192 Cl7 118.9(10) . . ? C12 C13 C14 108.8(12) . . ? C98 C99 C100 119.2(11) . . ? C109 C108 C113 121.0(9) . . ? C109 C108 C107 121.4(9) . . ? C113 C108 C107 117.3(8) . . ? C96 C87 C88 118.9(9) . . ? C96 C87 C86 118.6(9) . . ? C88 C87 C86 122.5(9) . . ? C150 C149 C148 121.6(10) . . ? C101 C100 C105 119.2(13) . . ? C101 C100 C99 121.7(12) . . ? C105 C100 C99 119.1(10) . . ? C131 C132 C133 120.5(12) . . ? C123 C124 C125 121.1(11) . . ? C136 C127 C128 119.6(9) . . ? C136 C127 C126 118.4(9) . . ? C128 C127 C126 122.0(9) . . ? C146 C145 C144 123.3(9) . . ? C146 C145 C140 117.8(9) . . ? C144 C145 C140 118.9(9) . . ? C42 C41 C40 118.8(11) . . ? C116 C107 C108 119.1(8) . . ? C116 C107 C106 118.5(8) . . ? C108 C107 C106 121.7(8) . . ? C142 C141 C140 122.5(11) . . ? C16 C15 C14 127.4(11) . . ? C16 C15 C33 116.3(10) . . ? C14 C15 C33 115.4(10) . . ? C111 C110 C109 118.3(12) . . ? C92 C91 C90 118.4(11) . . ? C191 C190 C189 122.4(10) . . ? C135 C134 C133 121.3(11) . . ? C83 C84 C85 123.5(15) . . ? C22 C23 C24 118.9(10) . . ? C31 C32 C27 122.5(10) . . ? C112 C111 C110 122.3(13) . . ? C25 C24 C23 121.6(11) . . ? C25 C24 Cl1 119.2(9) . . ? C23 C24 Cl1 119.1(8) . . ? C95 C94 C93 122.0(10) . . ? C34 C33 C38 122.2(19) . . ? C34 C33 C15 116.7(17) . . ? C38 C33 C15 121.1(12) . . ? C155 C154 C153 119.6(11) . . ? C86 C85 C84 125.2(12) . . ? C86 C85 C80 116.2(11) . . ? C84 C85 C80 118.5(12) . . ? C91 C92 C93 123.0(11) . . ? C129 C128 C127 124.6(9) . . ? C129 C128 C133 118.8(9) . . ? C127 C128 C133 116.6(9) . . ? C84 C83 C82 118(2) . . ? C103 C104 C105 121.6(14) . . ? C100 C101 C102 123.7(17) . . ? C121 C122 C123 119.1(15) . . ? C122 C121 C120 124.8(14) . . ? C152 C151 C150 120.3(14) . . ? C92 C93 C94 122.8(10) . . ? C92 C93 C88 119.6(11) . . ? C94 C93 C88 117.5(10) . . ? C82 C81 C80 122(2) . . ? C151 C152 C153 119.9(14) . . ? C81 C82 C83 122(2) . . ? C79 C80 C81 123.0(16) . . ? C79 C80 C85 120.4(13) . . ? C81 C80 C85 116.3(15) . . ? C101 C102 C103 115.5(18) . . ? C4 N1 C1 106.2(8) . . ? C4 N1 Y2 126.6(6) . . ? C1 N1 Y2 125.7(6) . . ? C19 N4 C16 107.0(8) . . ? C19 N4 Y2 124.1(6) . . ? C16 N4 Y2 125.2(6) . . ? C11 N3 C14 105.2(8) . . ? C11 N3 Y2 126.1(6) . . ? C14 N3 Y2 128.1(6) . . ? C6 N2 C9 105.0(7) . . ? C6 N2 Y2 126.8(6) . . ? C9 N2 Y2 124.2(6) . . ? C53 N7 C60 106.2(6) . . ? C53 N7 Y2 120.3(5) . . ? C60 N7 Y2 118.4(5) . . ? C53 N7 Y1 111.1(5) . . ? C60 N7 Y1 112.5(5) . . ? Y2 N7 Y1 87.08(19) . . ? C61 N9 C68 106.0(7) . . ? C61 N9 Y2 119.4(5) . . ? C68 N9 Y2 120.1(5) . . ? C61 N9 Y1 112.8(5) . . ? C68 N9 Y1 110.4(5) . . ? Y2 N9 Y1 86.9(2) . . ? C69 N11 C76 106.4(7) . . ? C69 N11 Y2 119.0(5) . . ? C76 N11 Y2 118.5(5) . . ? C69 N11 Y1 111.6(5) . . ? C76 N11 Y1 111.7(5) . . ? Y2 N11 Y1 88.5(2) . . ? C52 N5 C45 106.6(7) . . ? C52 N5 Y2 119.7(5) . . ? C45 N5 Y2 117.9(5) . . ? C52 N5 Y1 111.0(5) . . ? C45 N5 Y1 112.5(5) . . ? Y2 N5 Y1 88.0(2) . . ? C76 N12 C45 122.0(7) . . ? C52 N6 C53 122.3(7) . . ? C60 N8 C61 122.5(7) . . ? C69 N10 C68 121.3(8) . . ? C165 N14 C162 105.2(6) . . ? C165 N14 Y1 126.7(5) . . ? C162 N14 Y1 125.8(5) . . ? C170 N15 C167 106.0(7) . . ? C170 N15 Y1 126.6(6) . . ? C167 N15 Y1 125.0(5) . . ? C175 N16 C172 105.0(7) . . ? C175 N16 Y1 126.8(6) . . ? C172 N16 Y1 125.7(6) . . ? C157 N13 C160 104.2(7) . . ? C157 N13 Y1 125.3(6) . . ? C160 N13 Y1 126.7(6) . . ? C48 O1 C77 118.7(7) . . ? C49 O2 C96 116.8(7) . . ? C56 O3 C97 119.2(7) . . ? C57 O4 C116 114.8(7) . . ? C117 O5 C64 117.5(7) . . ? C65 O6 C136 115.6(7) . . ? C72 O7 C137 118.6(7) . . ? C73 O8 C156 113.9(7) . . ? N16 Y1 N13 75.3(3) . . ? N16 Y1 N15 76.3(3) . . ? N13 Y1 N15 121.2(2) . . ? N16 Y1 N14 120.8(2) . . ? N13 Y1 N14 76.5(3) . . ? N15 Y1 N14 75.9(2) . . ? N16 Y1 N11 76.0(2) . . ? N13 Y1 N11 107.4(2) . . ? N15 Y1 N11 113.9(2) . . ? N14 Y1 N11 162.9(2) . . ? N16 Y1 N5 115.3(2) . . ? N13 Y1 N5 76.6(2) . . ? N15 Y1 N5 161.7(2) . . ? N14 Y1 N5 106.9(2) . . ? N11 Y1 N5 59.2(2) . . ? N16 Y1 N7 163.2(2) . . ? N13 Y1 N7 115.7(2) . . ? N15 Y1 N7 105.8(2) . . ? N14 Y1 N7 75.4(2) . . ? N11 Y1 N7 88.17(19) . . ? N5 Y1 N7 58.9(2) . . ? N16 Y1 N9 107.4(2) . . ? N13 Y1 N9 163.2(2) . . ? N15 Y1 N9 75.1(2) . . ? N14 Y1 N9 114.2(2) . . ? N11 Y1 N9 58.6(2) . . ? N5 Y1 N9 87.6(2) . . ? N7 Y1 N9 58.3(2) . . ? N16 Y1 Y2 119.59(17) . . ? N13 Y1 Y2 120.29(17) . . ? N15 Y1 Y2 118.51(17) . . ? N14 Y1 Y2 119.62(16) . . ? N11 Y1 Y2 43.74(14) . . ? N5 Y1 Y2 43.98(15) . . ? N7 Y1 Y2 44.43(13) . . ? N9 Y1 Y2 43.59(15) . . ? N2 Y2 N3 75.7(3) . . ? N2 Y2 N1 75.8(2) . . ? N3 Y2 N1 119.3(2) . . ? N2 Y2 N4 121.3(2) . . ? N3 Y2 N4 75.9(3) . . ? N1 Y2 N4 75.2(3) . . ? N2 Y2 N9 144.5(2) . . ? N3 Y2 N9 84.2(2) . . ? N1 Y2 N9 139.6(2) . . ? N4 Y2 N9 80.3(2) . . ? N2 Y2 N11 139.3(2) . . ? N3 Y2 N11 144.9(2) . . ? N1 Y2 N11 81.3(2) . . ? N4 Y2 N11 83.5(2) . . ? N9 Y2 N11 64.3(2) . . ? N2 Y2 N5 80.6(2) . . ? N3 Y2 N5 139.9(2) . . ? N1 Y2 N5 84.7(2) . . ? N4 Y2 N5 144.0(2) . . ? N9 Y2 N5 97.5(2) . . ? N11 Y2 N5 63.9(2) . . ? N2 Y2 N7 84.3(2) . . ? N3 Y2 N7 82.2(2) . . ? N1 Y2 N7 144.9(2) . . ? N4 Y2 N7 139.6(2) . . ? N9 Y2 N7 63.9(2) . . ? N11 Y2 N7 96.2(2) . . ? N5 Y2 N7 63.5(2) . . ? N2 Y2 Y1 119.51(17) . . ? N3 Y2 Y1 121.26(17) . . ? N1 Y2 Y1 119.45(16) . . ? N4 Y2 Y1 119.14(18) . . ? N9 Y2 Y1 49.52(17) . . ? N11 Y2 Y1 47.74(15) . . ? N5 Y2 Y1 48.02(16) . . ? N7 Y2 Y1 48.49(14) . . ? C36 C35 C34 115(3) . . ? C2B C1B C6B 120.0 . . ? C2B C1B C7B 116.2(17) . . ? C6B C1B C7B 123.4(17) . . ? C1B C2B C3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C3B C4B C5B 120.0 . . ? C6B C5B C4B 120.0 . . ? C5B C6B C1B 120.0 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.874 _refine_diff_density_min -2.522 _refine_diff_density_rms 0.171 _database_code_depnum_ccdc_archive 'CCDC 950173' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_sdy _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C201 H108 Cl8 Dy2 N16 O9' _chemical_formula_weight 3499.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_space_group_name_Hall 'C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 44.4004(10) _cell_length_b 22.2600(6) _cell_length_c 22.6346(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.147(2) _cell_angle_gamma 90.00 _cell_volume 22312.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.042 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7064 _exptl_absorpt_coefficient_mu 4.822 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.24788 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Enhance (Cu) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.2141 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 35327 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_sigmaI/netI 0.1129 _diffrn_reflns_limit_h_min -46 _diffrn_reflns_limit_h_max 49 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 60.00 _reflns_number_total 23533 _reflns_number_gt 17685 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2500P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.036(6) _refine_ls_number_reflns 23533 _refine_ls_number_parameters 2167 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1388 _refine_ls_R_factor_gt 0.1141 _refine_ls_wR_factor_ref 0.3329 _refine_ls_wR_factor_gt 0.3094 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.069 _refine_ls_shift/su_max 0.014 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Dy2 Dy 0.911350(19) 0.40076(4) 0.36867(3) 0.026 Uani 1 1 d . . . Dy1 Dy 0.82906(2) 0.42027(4) 0.37958(4) 0.027 Uani 1 1 d . . . Cl1 Cl 0.78779(13) 0.7414(2) 0.1044(2) 0.054 Uani 1 1 d . . . Cl6 Cl 0.99379(12) 0.2957(3) 0.7638(2) 0.061 Uani 1 1 d . . . Cl2 Cl 0.80620(13) 0.6925(2) 0.70707(19) 0.054 Uani 1 1 d . . . Cl3 Cl 0.77398(14) 0.0887(3) 0.6261(3) 0.069 Uani 1 1 d . . . Cl8 Cl 0.95901(13) 0.4674(4) -0.0413(2) 0.076 Uani 1 1 d . . . Cl4 Cl 0.73200(19) 0.1879(3) 0.0573(2) 0.088 Uani 1 1 d . . . C67 C 0.8745(3) 0.3353(8) 0.5455(6) 0.026 Uani 1 1 d . . . N12 N 0.8735(3) 0.5396(6) 0.2967(5) 0.028 Uani 1 1 d . . . C62 C 0.8784(3) 0.3961(8) 0.5594(6) 0.026 Uani 1 1 d . . . C46 C 0.8558(4) 0.4247(8) 0.1915(6) 0.029 Uani 1 1 d . . . C54 C 0.8802(3) 0.5978(7) 0.3879(6) 0.023 Uani 1 1 d . . . N8 N 0.8702(3) 0.2801(6) 0.4531(5) 0.027 Uani 1 1 d . . . N6 N 0.8830(3) 0.4882(6) 0.5033(5) 0.023 Uani 1 1 d . . . N7 N 0.8785(2) 0.3885(6) 0.4576(5) 0.021 Uani 1 1 d . . . O20 O 0.8726(3) 0.3941(5) 0.7190(4) 0.034 Uani 1 1 d . . . O21 O 0.8246(3) 0.0982(5) 0.2403(5) 0.036 Uani 1 1 d . . . C1 C 0.7870(4) 0.3951(9) 0.2528(6) 0.032 Uani 1 1 d . . . N13 N 0.8804(3) 0.4929(6) 0.3945(5) 0.027 Uani 1 1 d . . . N9 N 0.8673(3) 0.3253(6) 0.3541(6) 0.033 Uani 1 1 d . . . C51 C 0.8604(4) 0.4839(8) 0.2053(6) 0.032 Uani 1 1 d . . . C69 C 0.8663(3) 0.2774(7) 0.3939(6) 0.025 Uani 1 1 d . . . C70 C 0.8568(4) 0.2227(7) 0.3633(6) 0.026 Uani 1 1 d . . . N10 N 0.8566(3) 0.3332(7) 0.2481(5) 0.030 Uani 1 1 d . . . C59 C 0.8830(3) 0.5817(7) 0.4486(6) 0.023 Uani 1 1 d . . . C86 C 0.8296(4) 0.5028(9) -0.0434(7) 0.039 Uani 1 1 d . . . O31 O 0.8737(3) 0.7600(5) 0.3971(5) 0.037 Uani 1 1 d . . . N3 N 0.8087(3) 0.4126(6) 0.4728(5) 0.032 Uani 1 1 d . . . O33 O 0.8792(3) 0.7265(6) 0.5200(5) 0.040 Uani 1 1 d . . . C68 C 0.8747(4) 0.3311(7) 0.4818(6) 0.026 Uani 1 1 d . . . C52 C 0.8683(3) 0.4866(8) 0.2676(6) 0.024 Uani 1 1 d . . . O36 O 0.8668(3) 0.2683(6) 0.6898(5) 0.041 Uani 1 1 d . . . N11 N 0.8686(3) 0.4303(6) 0.2913(5) 0.024 Uani 1 1 d . . . O38 O 0.8310(3) 0.0696(5) 0.3638(4) 0.036 Uani 1 1 d . . . N2 N 0.8080(3) 0.5174(6) 0.3938(5) 0.025 Uani 1 1 d . . . C20 C 0.7822(4) 0.3343(9) 0.2639(7) 0.037 Uani 1 1 d . . . O42 O 0.8317(3) 0.4294(5) 0.0340(4) 0.037 Uani 1 1 d . . . C165 C 0.9523(3) 0.4261(8) 0.4966(6) 0.026 Uani 1 1 d . . . N14 N 0.9387(3) 0.4697(7) 0.3119(5) 0.029 Uani 1 1 d . . . C164 C 0.9608(4) 0.4756(8) 0.5352(7) 0.034 Uani 1 1 d . . . H16 H 0.9644 0.4735 0.5770 0.041 Uiso 1 1 calc R . . C12 C 0.8047(3) 0.4341(7) 0.5727(6) 0.027 Uani 1 1 d . . . H12 H 0.8039 0.4561 0.6085 0.032 Uiso 1 1 calc R . . C53 C 0.8783(3) 0.5405(8) 0.3550(7) 0.031 Uani 1 1 d . . . C60 C 0.8822(4) 0.5181(8) 0.4516(6) 0.028 Uani 1 1 d . . . C93 C 0.7491(5) 0.5489(13) -0.0093(10) 0.068 Uani 1 1 d . . . C163 C 0.9630(4) 0.5263(9) 0.5010(6) 0.032 Uani 1 1 d . . . H16A H 0.9691 0.5652 0.5140 0.039 Uiso 1 1 calc R . . C76 C 0.8598(4) 0.3018(8) 0.2996(7) 0.032 Uani 1 1 d . . . C47 C 0.8463(3) 0.4059(7) 0.1337(6) 0.028 Uani 1 1 d . . . H47 H 0.8428 0.3646 0.1251 0.034 Uiso 1 1 calc R . . C30 C 0.8068(5) 0.6386(8) 0.6510(7) 0.039 Uani 1 1 d . . . C45 C 0.8609(3) 0.3931(8) 0.2464(6) 0.029 Uani 1 1 d . . . C57 C 0.8795(4) 0.6851(8) 0.4754(7) 0.030 Uani 1 1 d . . . N1 N 0.7974(3) 0.4385(6) 0.2939(5) 0.032 Uani 1 1 d . . . C8 C 0.8066(4) 0.6113(8) 0.4357(7) 0.035 Uani 1 1 d . . . H8 H 0.8063 0.6419 0.4648 0.042 Uiso 1 1 calc R . . C6 C 0.8048(4) 0.5627(8) 0.3514(7) 0.032 Uani 1 1 d . . . C18 C 0.7774(4) 0.2455(8) 0.3324(7) 0.036 Uani 1 1 d . . . H18 H 0.7691 0.2166 0.3049 0.043 Uiso 1 1 calc R . . C160 C 0.9498(4) 0.5259(9) 0.3316(7) 0.034 Uani 1 1 d . . . C75 C 0.8533(4) 0.2391(8) 0.3033(7) 0.033 Uani 1 1 d . . . C4 C 0.7937(4) 0.4941(8) 0.2645(6) 0.029 Uani 1 1 d . . . C63 C 0.8789(3) 0.4148(8) 0.6193(6) 0.030 Uani 1 1 d . . . H63 H 0.8822 0.4558 0.6296 0.036 Uiso 1 1 calc R . . C74 C 0.8427(4) 0.1977(9) 0.2616(7) 0.037 Uani 1 1 d . . . H74 H 0.8402 0.2077 0.2207 0.044 Uiso 1 1 calc R . . C17 C 0.7824(4) 0.2378(8) 0.3910(7) 0.032 Uani 1 1 d . . . H17 H 0.7796 0.2016 0.4121 0.038 Uiso 1 1 calc R . . C177 C 0.9708(3) 0.6038(8) 0.4000(7) 0.030 Uani 1 1 d . . . C5 C 0.7984(4) 0.5510(8) 0.2894(7) 0.033 Uani 1 1 d . . . C72 C 0.8390(4) 0.1252(8) 0.3419(7) 0.035 Uani 1 1 d . . . O72 O 0.8390(3) 0.5548(6) 0.0627(5) 0.039 Uani 1 1 d . . . C7 C 0.8049(4) 0.6193(8) 0.3770(7) 0.033 Uani 1 1 d . . . H7 H 0.8040 0.6567 0.3567 0.039 Uiso 1 1 calc RD . . C3 C 0.7811(4) 0.4823(9) 0.2040(7) 0.036 Uani 1 1 d . . . H3 H 0.7765 0.5119 0.1746 0.043 Uiso 1 1 calc R . . N17 N 0.9294(3) 0.3433(7) 0.2888(6) 0.037 Uani 1 1 d . . . C11 C 0.8088(4) 0.4581(8) 0.5150(7) 0.032 Uani 1 1 d . . . C19 C 0.7869(3) 0.3063(8) 0.3185(7) 0.028 Uani 1 1 d . . . C58 C 0.8826(4) 0.6258(8) 0.4921(7) 0.032 Uani 1 1 d . . . H58 H 0.8844 0.6151 0.5328 0.039 Uiso 1 1 calc R . . C161 C 0.9566(4) 0.5419(8) 0.3893(6) 0.028 Uani 1 1 d . . . C88 C 0.7730(5) 0.5267(10) -0.0422(8) 0.048 Uani 1 1 d . . . C21 C 0.7952(4) 0.6035(8) 0.2501(7) 0.032 Uani 1 1 d . . . C55 C 0.8783(4) 0.6566(8) 0.3702(7) 0.032 Uani 1 1 d . . . H55 H 0.8773 0.6672 0.3294 0.039 Uiso 1 1 calc R . . C33 C 0.7922(4) 0.2529(9) 0.5164(7) 0.036 Uani 1 1 d . . . C136 C 0.8424(4) 0.2766(9) 0.7228(8) 0.040 Uani 1 1 d . . . N16 N 0.9381(3) 0.3187(6) 0.4157(6) 0.030 Uani 1 1 d . . . C87 C 0.8036(5) 0.5289(9) -0.0177(7) 0.040 Uani 1 1 d . . . C135 C 0.8143(4) 0.2566(9) 0.6980(8) 0.040 Uani 1 1 d . . . H13 H 0.8128 0.2374 0.6605 0.048 Uiso 1 1 calc R . . C77 C 0.8445(4) 0.4546(8) -0.0142(7) 0.037 Uani 1 1 d . . . C159 C 0.9558(5) 0.5622(9) 0.2823(8) 0.046 Uani 1 1 d . . . H15 H 0.9625 0.6027 0.2844 0.055 Uiso 1 1 calc R . . C2 C 0.7770(4) 0.4225(9) 0.1967(7) 0.038 Uani 1 1 d . . . H2 H 0.7691 0.4025 0.1619 0.045 Uiso 1 1 calc R . . C117 C 0.8894(4) 0.3657(9) 0.7657(7) 0.040 Uani 1 1 d . . . C43 C 0.7760(6) 0.2441(10) 0.1232(8) 0.055 Uani 1 1 d . . . H43 H 0.7885 0.2308 0.0936 0.067 Uiso 1 1 calc R . . C158 C 0.9504(5) 0.5298(11) 0.2308(8) 0.052 Uani 1 1 d . . . H15A H 0.9530 0.5424 0.1914 0.062 Uiso 1 1 calc R . . C61 C 0.8810(3) 0.4289(8) 0.5043(7) 0.030 Uani 1 1 d . . . C22 C 0.7665(4) 0.6210(9) 0.2252(7) 0.039 Uani 1 1 d . . . H22 H 0.7489 0.6014 0.2372 0.047 Uiso 1 1 calc R . . C156 C 0.7959(4) 0.0733(8) 0.2497(7) 0.034 Uani 1 1 d . . . C71 C 0.8510(3) 0.1685(7) 0.3831(6) 0.026 Uani 1 1 d . . . H71 H 0.8548 0.1588 0.4238 0.032 Uiso 1 1 calc R . . N15 N 0.9466(3) 0.4466(6) 0.4398(5) 0.024 Uani 1 1 d . . . C153 C 0.7404(5) 0.0213(10) 0.2576(8) 0.046 Uani 1 1 d . . . C109 C 0.8308(5) 0.9183(10) 0.4679(8) 0.049 Uani 1 1 d . . . H10 H 0.8483 0.9326 0.4507 0.058 Uiso 1 1 calc R . . C157 C 0.9395(4) 0.4692(9) 0.2517(7) 0.041 Uani 1 1 d . . . C95 C 0.7861(4) 0.5754(8) 0.0711(7) 0.039 Uani 1 1 d . . . H95 H 0.7906 0.5910 0.1098 0.047 Uiso 1 1 calc R . . C167 C 0.9493(4) 0.3172(8) 0.4745(8) 0.037 Uani 1 1 d . . . C137 C 0.8423(4) 0.0182(8) 0.3372(7) 0.040 Uani 1 1 d . . . C176 C 0.9341(4) 0.4197(11) 0.2139(6) 0.043 Uani 1 1 d . . . C186 C 0.9816(4) 0.3184(10) 0.6920(7) 0.044 Uani 1 1 d . . . C10 C 0.8100(4) 0.5223(8) 0.5028(7) 0.033 Uani 1 1 d . . . C139 C 0.8816(5) -0.0521(10) 0.3352(11) 0.058 Uani 1 1 d . . . C14 C 0.8038(4) 0.3602(8) 0.5032(7) 0.032 Uani 1 1 d . . . C49 C 0.8449(4) 0.5113(8) 0.1047(7) 0.033 Uani 1 1 d . . . C16 C 0.7932(4) 0.2954(8) 0.4171(7) 0.033 Uani 1 1 d . . . C41 C 0.7287(5) 0.2456(11) 0.1608(8) 0.057 Uani 1 1 d . . . H41 H 0.7083 0.2324 0.1589 0.068 Uiso 1 1 calc R . . C64 C 0.8746(4) 0.3732(8) 0.6617(6) 0.033 Uani 1 1 d . . . C126 C 0.8763(4) 0.3240(9) 0.7976(7) 0.042 Uani 1 1 d . . . C73 C 0.8356(4) 0.1399(8) 0.2818(7) 0.033 Uani 1 1 d . . . C116 C 0.8542(4) 0.7661(9) 0.5176(7) 0.039 Uani 1 1 d . . . C83 C 0.8433(5) 0.6038(12) -0.1694(9) 0.060 Uani 1 1 d . . . H83 H 0.8359 0.6408 -0.1854 0.072 Uiso 1 1 calc R . . C15 C 0.7974(4) 0.3051(7) 0.4782(7) 0.029 Uani 1 1 d . . . C48 C 0.8421(4) 0.4482(9) 0.0908(7) 0.035 Uani 1 1 d . . . C28 C 0.7825(4) 0.5946(10) 0.5660(8) 0.044 Uani 1 1 d . . . H28 H 0.7652 0.5902 0.5391 0.052 Uiso 1 1 calc R . . C66 C 0.8697(4) 0.2920(8) 0.5880(7) 0.030 Uani 1 1 d . . . H66 H 0.8664 0.2511 0.5776 0.036 Uiso 1 1 calc R . . C108 C 0.8314(4) 0.8613(9) 0.4941(8) 0.041 Uani 1 1 d . . . C196 C 0.9617(4) 0.3993(12) 0.1234(7) 0.053 Uani 1 1 d . . . H19 H 0.9732 0.3702 0.1460 0.064 Uiso 1 1 calc R . . C118 C 0.9186(4) 0.3892(11) 0.7785(7) 0.047 Uani 1 1 d . . . H11 H 0.9266 0.4187 0.7536 0.057 Uiso 1 1 calc R . . C125 C 0.8937(5) 0.2995(11) 0.8490(8) 0.052 Uani 1 1 d . . . C155 C 0.7712(5) 0.1052(10) 0.2296(8) 0.048 Uani 1 1 d . . . H15B H 0.7733 0.1440 0.2130 0.058 Uiso 1 1 calc R . . N4 N 0.7974(3) 0.3369(7) 0.3730(5) 0.031 Uani 1 1 d . . . C175 C 0.9290(4) 0.3620(9) 0.2309(7) 0.037 Uani 1 1 d . . . C173 C 0.9258(5) 0.2614(9) 0.2259(9) 0.049 Uani 1 1 d . . . H17A H 0.9242 0.2210 0.2124 0.059 Uiso 1 1 calc R . . C147 C 0.7944(4) 0.0160(8) 0.2742(7) 0.035 Uani 1 1 d . . . C170 C 0.9422(4) 0.2620(8) 0.3940(8) 0.034 Uani 1 1 d . A . C36 C 0.7811(5) 0.1515(10) 0.5836(9) 0.049 Uani 1 1 d . . . C96 C 0.8090(5) 0.5545(8) 0.0390(8) 0.041 Uani 1 1 d . . . C162 C 0.9535(4) 0.5070(8) 0.4390(7) 0.032 Uani 1 1 d . . . C195 C 0.9388(4) 0.4308(10) 0.1481(7) 0.046 Uani 1 1 d . . . C84 C 0.8302(5) 0.5784(10) -0.1245(7) 0.047 Uani 1 1 d . . . H84 H 0.8122 0.5951 -0.1112 0.057 Uiso 1 1 calc R . . C34 C 0.7666(4) 0.2502(9) 0.5490(7) 0.040 Uani 1 1 d . . . H34 H 0.7529 0.2831 0.5486 0.048 Uiso 1 1 calc R . . C79 C 0.8823(4) 0.4499(9) -0.0854(7) 0.044 Uani 1 1 d . . . H79 H 0.8995 0.4314 -0.1003 0.052 Uiso 1 1 calc R . . C13 C 0.8021(4) 0.3741(9) 0.5661(7) 0.036 Uani 1 1 d . . . H13A H 0.7996 0.3458 0.5968 0.043 Uiso 1 1 calc R . . C112 C 0.7791(5) 0.8800(9) 0.5206(8) 0.048 Uani 1 1 d . . . H11A H 0.7615 0.8669 0.5383 0.058 Uiso 1 1 calc R . . C50 C 0.8547(4) 0.5286(8) 0.1629(6) 0.032 Uani 1 1 d . . . H50 H 0.8575 0.5698 0.1728 0.038 Uiso 1 1 calc R . . C151 C 0.7104(5) -0.0658(12) 0.2837(8) 0.061 Uani 1 1 d . . . H15C H 0.6915 -0.0857 0.2837 0.074 Uiso 1 1 calc R . . C27 C 0.8092(4) 0.5627(8) 0.5567(7) 0.034 Uani 1 1 d . . . C85 C 0.8430(5) 0.5268(9) -0.0964(7) 0.041 Uani 1 1 d . . . C115 C 0.8286(4) 0.7461(8) 0.5420(7) 0.038 Uani 1 1 d . . . H11B H 0.8279 0.7065 0.5574 0.045 Uiso 1 1 calc R . . C32 C 0.8334(4) 0.5703(8) 0.5952(7) 0.034 Uani 1 1 d . . . H32 H 0.8514 0.5486 0.5894 0.041 Uiso 1 1 calc R . . C172 C 0.9292(4) 0.2803(10) 0.2881(8) 0.043 Uani 1 1 d . A . C78 C 0.8706(4) 0.4288(9) -0.0350(7) 0.044 Uani 1 1 d . . . H78 H 0.8803 0.3965 -0.0139 0.053 Uiso 1 1 calc R . . C24 C 0.7898(5) 0.6923(8) 0.1655(7) 0.039 Uani 1 1 d . . . C166 C 0.9531(4) 0.3654(9) 0.5139(7) 0.037 Uani 1 1 d . . . C168 C 0.9582(5) 0.2546(9) 0.4896(11) 0.057 Uani 1 1 d . . . H16B H 0.9658 0.2402 0.5273 0.068 Uiso 1 1 calc R . . C187 C 0.9539(4) 0.2974(10) 0.6675(9) 0.052 Uani 1 1 d . . . H18A H 0.9412 0.2731 0.6896 0.062 Uiso 1 1 calc R . . C129 C 0.8218(5) 0.3447(10) 0.8651(8) 0.052 Uani 1 1 d . . . H12A H 0.8409 0.3557 0.8837 0.063 Uiso 1 1 calc R . . C29 C 0.7816(4) 0.6319(9) 0.6141(8) 0.042 Uani 1 1 d . . . H29 H 0.7636 0.6528 0.6214 0.050 Uiso 1 1 calc R . . C199 C 0.9288(4) 0.4829(12) 0.0552(8) 0.057 Uani 1 1 d . . . H19A H 0.9171 0.5113 0.0320 0.068 Uiso 1 1 calc R . . C56 C 0.8779(4) 0.7008(8) 0.4148(7) 0.034 Uani 1 1 d . . . C127 C 0.8462(4) 0.3031(9) 0.7778(7) 0.039 Uani 1 1 d . . . C183 C 0.9628(4) 0.3505(9) 0.5774(7) 0.035 Uani 1 1 d . . . C23 C 0.7636(5) 0.6676(9) 0.1824(8) 0.043 Uani 1 1 d . . . H23 H 0.7444 0.6810 0.1664 0.052 Uiso 1 1 calc R . . C37 C 0.8072(4) 0.1566(9) 0.5549(8) 0.042 Uani 1 1 d . . . H37 H 0.8221 0.1261 0.5599 0.050 Uiso 1 1 calc R . . C99 C 0.9408(2) 0.8534(6) 0.4185(6) 0.076 Uani 1 1 d G . . H99 H 0.9595 0.8591 0.4012 0.091 Uiso 1 1 calc R . . C98 C 0.9202(3) 0.8115(5) 0.3947(5) 0.056 Uani 1 1 d G . . H98 H 0.9247 0.7884 0.3612 0.067 Uiso 1 1 calc R . . C97 C 0.8929(2) 0.8032(5) 0.4200(5) 0.044 Uani 1 1 d G . . C106 C 0.88625(19) 0.8369(5) 0.4691(5) 0.043 Uani 1 1 d G . . C105 C 0.90691(19) 0.8789(4) 0.4929(4) 0.063 Uani 1 1 d G . . C100 C 0.93421(18) 0.8871(4) 0.4676(6) 0.084 Uani 1 1 d G . . C101 C 0.9549(3) 0.9291(6) 0.4913(8) 0.142 Uani 1 1 d G . . H10A H 0.9735 0.9348 0.4740 0.170 Uiso 1 1 calc R . . C102 C 0.9482(3) 0.9628(7) 0.5404(9) 0.146 Uani 1 1 d G . . H10B H 0.9623 0.9915 0.5567 0.175 Uiso 1 1 calc R . . C103 C 0.9209(4) 0.9546(7) 0.5658(7) 0.157 Uani 1 1 d G . . H10C H 0.9164 0.9776 0.5993 0.188 Uiso 1 1 calc R . . C104 C 0.9003(3) 0.9126(6) 0.5420(6) 0.089 Uani 1 1 d G . . H10D H 0.8816 0.9069 0.5593 0.107 Uiso 1 1 calc R . . C169 C 0.9537(5) 0.2225(10) 0.4406(11) 0.059 Uani 1 1 d . . . H16C H 0.9575 0.1806 0.4368 0.071 Uiso 1 1 calc R . . C65 C 0.8697(4) 0.3111(8) 0.6465(6) 0.028 Uani 1 1 d . . . C26 C 0.8203(4) 0.6347(9) 0.2358(7) 0.038 Uani 1 1 d . . . H26 H 0.8394 0.6255 0.2555 0.046 Uiso 1 1 calc R . . C25 C 0.8183(4) 0.6798(8) 0.1926(7) 0.037 Uani 1 1 d . . . H25 H 0.8357 0.7012 0.1822 0.045 Uiso 1 1 calc R . . C42 C 0.7464(5) 0.2297(10) 0.1179(9) 0.055 Uani 1 1 d . . . C200 C 0.9226(5) 0.4728(12) 0.1151(8) 0.059 Uani 1 1 d . . . H20 H 0.9073 0.4952 0.1323 0.071 Uiso 1 1 calc R . . C134 C 0.7881(5) 0.2655(9) 0.7300(8) 0.045 Uani 1 1 d . . . H13B H 0.7691 0.2509 0.7144 0.054 Uiso 1 1 calc R . . C132 C 0.7647(5) 0.3118(9) 0.8131(9) 0.049 Uani 1 1 d . . . H13C H 0.7453 0.3017 0.7955 0.059 Uiso 1 1 calc R . . C82 C 0.8691(5) 0.5744(13) -0.1942(9) 0.069 Uani 1 1 d . . . H82 H 0.8777 0.5905 -0.2281 0.083 Uiso 1 1 calc R . . C146 C 0.8243(4) -0.0125(8) 0.2947(7) 0.039 Uani 1 1 d . . . C31 C 0.8328(4) 0.6079(8) 0.6420(7) 0.035 Uani 1 1 d . . . H31 H 0.8503 0.6130 0.6684 0.042 Uiso 1 1 calc R . . C174 C 0.9253(4) 0.3096(11) 0.1915(8) 0.051 Uani 1 1 d . . . H17B H 0.9231 0.3102 0.1495 0.061 Uiso 1 1 calc R . . C38 C 0.8119(4) 0.2040(9) 0.5196(8) 0.042 Uani 1 1 d . . . H38 H 0.8289 0.2041 0.4965 0.050 Uiso 1 1 calc R . . C89 C 0.7656(5) 0.4999(11) -0.0985(8) 0.054 Uani 1 1 d . . . H89 H 0.7812 0.4854 -0.1212 0.065 Uiso 1 1 calc R . . C144 C 0.8191(5) -0.0979(9) 0.2255(8) 0.054 Uani 1 1 d . . . H14 H 0.7991 -0.0861 0.2125 0.065 Uiso 1 1 calc R . . C35 C 0.7611(4) 0.1984(10) 0.5824(8) 0.045 Uani 1 1 d . . . H35 H 0.7436 0.1960 0.6040 0.054 Uiso 1 1 calc R . . C111 C 0.7799(5) 0.9361(10) 0.4959(10) 0.057 Uani 1 1 d . . . H11C H 0.7635 0.9630 0.4985 0.068 Uiso 1 1 calc R . . C154 C 0.7429(5) 0.0796(10) 0.2339(8) 0.049 Uani 1 1 d . . . H15D H 0.7252 0.1013 0.2209 0.059 Uiso 1 1 calc R . . C80 C 0.8684(4) 0.4991(9) -0.1145(7) 0.039 Uani 1 1 d . . . C138 C 0.8712(5) -0.0027(10) 0.3569(8) 0.049 Uani 1 1 d . . . H13D H 0.8832 0.0193 0.3860 0.059 Uiso 1 1 calc R . . C197 C 0.9678(5) 0.4113(15) 0.0630(8) 0.075 Uani 1 1 d . . . H19B H 0.9835 0.3905 0.0452 0.090 Uiso 1 1 calc R . . C9 C 0.8092(3) 0.5481(9) 0.4465(7) 0.033 Uani 1 1 d . . . C44 C 0.7890(5) 0.2781(9) 0.1711(7) 0.045 Uani 1 1 d . . . H44 H 0.8100 0.2873 0.1742 0.054 Uiso 1 1 calc R . . C150 C 0.7350(6) -0.0904(12) 0.3062(9) 0.069 Uani 1 1 d . . . H15E H 0.7334 -0.1287 0.3242 0.083 Uiso 1 1 calc R . . C149 C 0.7629(5) -0.0654(10) 0.3058(8) 0.051 Uani 1 1 d . . . H14A H 0.7799 -0.0862 0.3235 0.061 Uiso 1 1 calc R . . C128 C 0.8198(5) 0.3140(9) 0.8104(8) 0.045 Uani 1 1 d . . . C152 C 0.7129(5) -0.0082(13) 0.2595(8) 0.062 Uani 1 1 d . . . H15F H 0.6951 0.0114 0.2437 0.075 Uiso 1 1 calc R . . C39 C 0.7703(4) 0.2975(9) 0.2130(7) 0.041 Uani 1 1 d . . . C94 C 0.7570(5) 0.5739(10) 0.0476(10) 0.057 Uani 1 1 d . . . H94 H 0.7415 0.5900 0.0699 0.068 Uiso 1 1 calc R . . C145 C 0.8360(5) -0.0641(9) 0.2703(8) 0.046 Uani 1 1 d . . . C148 C 0.7667(4) -0.0101(9) 0.2800(7) 0.042 Uani 1 1 d . . . C120 C 0.9233(5) 0.3221(12) 0.8647(9) 0.059 Uani 1 1 d . . . C114 C 0.8043(5) 0.7832(10) 0.5443(8) 0.048 Uani 1 1 d . . . H11D H 0.7869 0.7698 0.5625 0.057 Uiso 1 1 calc R . . C188 C 0.9457(4) 0.3137(10) 0.6088(9) 0.046 Uani 1 1 d . . . H18B H 0.9273 0.2984 0.5904 0.056 Uiso 1 1 calc R . . C110 C 0.8060(5) 0.9535(11) 0.4663(10) 0.061 Uani 1 1 d . . . H11E H 0.8058 0.9904 0.4451 0.074 Uiso 1 1 calc R . . C198 C 0.9508(5) 0.4530(12) 0.0313(7) 0.056 Uani 1 1 d . . . C171 C 0.9370(4) 0.2421(9) 0.3359(9) 0.044 Uani 1 1 d . . . C40 C 0.7398(5) 0.2816(10) 0.2084(8) 0.049 Uani 1 1 d . . . H40 H 0.7267 0.2951 0.2370 0.059 Uiso 1 1 calc R . . C143 C 0.8318(7) -0.1471(12) 0.2015(11) 0.073 Uani 1 1 d . . . H14B H 0.8212 -0.1676 0.1695 0.087 Uiso 1 1 calc R . . C81 C 0.8810(5) 0.5222(12) -0.1672(9) 0.059 Uani 1 1 d . . . H81 H 0.8973 0.5019 -0.1834 0.071 Uiso 1 1 calc R . . C133 C 0.7905(5) 0.2963(10) 0.7849(8) 0.046 Uani 1 1 d . . . C113 C 0.8048(4) 0.8414(10) 0.5196(8) 0.045 Uani 1 1 d . . . Cl5 Cl 1.01680(13) 0.7841(2) 0.4255(3) 0.061 Uani 1 1 d . . . C181 C 0.9717(4) 0.7046(8) 0.4386(8) 0.037 Uani 1 1 d . . . H18C H 0.9622 0.7348 0.4602 0.045 Uiso 1 1 calc R . . C184 C 0.9900(4) 0.3711(9) 0.6042(7) 0.036 Uani 1 1 d . . . H18D H 1.0027 0.3966 0.5833 0.043 Uiso 1 1 calc R . . C182 C 0.9579(4) 0.6492(8) 0.4288(8) 0.038 Uani 1 1 d . . . H18E H 0.9385 0.6428 0.4429 0.045 Uiso 1 1 calc R . . C178 C 0.9994(4) 0.6159(9) 0.3808(8) 0.041 Uani 1 1 d . . . H17C H 1.0094 0.5846 0.3616 0.049 Uiso 1 1 calc R . . C107 C 0.8566(4) 0.8215(8) 0.4948(7) 0.037 Uani 1 1 d . . . C185 C 0.9984(4) 0.3539(10) 0.6616(8) 0.048 Uani 1 1 d . . . H18F H 1.0170 0.3683 0.6799 0.058 Uiso 1 1 calc R . . C119 C 0.9358(5) 0.3679(12) 0.8289(8) 0.061 Uani 1 1 d . . . H11F H 0.9554 0.3836 0.8392 0.073 Uiso 1 1 calc R . . C180 C 0.9989(5) 0.7151(9) 0.4170(9) 0.049 Uani 1 1 d . . . C179 C 1.0139(5) 0.6700(10) 0.3878(9) 0.050 Uani 1 1 d . . . H17D H 1.0333 0.6766 0.3736 0.060 Uiso 1 1 calc R . . C90A C 0.7361(5) 0.4949(14) -0.1203(10) 0.067 Uani 1 1 d . . . H90 H 0.7313 0.4767 -0.1577 0.081 Uiso 1 1 calc R . . C130 C 0.7961(5) 0.3581(10) 0.8900(10) 0.057 Uani 1 1 d . . . H13E H 0.7972 0.3800 0.9262 0.069 Uiso 1 1 calc R . . C124 C 0.8820(6) 0.2542(13) 0.8855(9) 0.070 Uani 1 1 d . . . H12B H 0.8625 0.2375 0.8763 0.084 Uiso 1 1 calc R . . C141 C 0.8766(7) -0.1373(12) 0.2632(12) 0.080 Uani 1 1 d . . . C91 C 0.7135(6) 0.5167(16) -0.0873(11) 0.090 Uani 1 1 d . . . H91 H 0.6932 0.5141 -0.1037 0.108 Uiso 1 1 calc R . . C121 C 0.9381(7) 0.2988(17) 0.9170(12) 0.095 Uani 1 1 d . . . H12C H 0.9572 0.3154 0.9291 0.114 Uiso 1 1 calc R . . C142 C 0.8597(8) -0.1677(13) 0.2232(12) 0.086 Uani 1 1 d . . . H14C H 0.8670 -0.2047 0.2089 0.103 Uiso 1 1 calc R . . C92A C 0.7187(7) 0.5420(18) -0.0319(12) 0.097 Uani 1 1 d . . . H92 H 0.7024 0.5544 -0.0097 0.117 Uiso 1 1 calc R . . C131 C 0.7673(6) 0.3405(11) 0.8642(12) 0.070 Uani 1 1 d . . . H13F H 0.7497 0.3496 0.8839 0.084 Uiso 1 1 calc R . . C122 C 0.9279(8) 0.256(2) 0.9508(11) 0.125 Uani 1 1 d . . . H12D H 0.9396 0.2407 0.9842 0.150 Uiso 1 1 calc R . . C123 C 0.8999(7) 0.2349(15) 0.9352(11) 0.088 Uani 1 1 d . . . H12E H 0.8918 0.2051 0.9597 0.105 Uiso 1 1 calc R . . C18A C 0.9457(10) 0.165(2) 0.3574(18) 0.050 Uani 0.50 1 d P A 1 C19A C 0.9746(10) 0.150(2) 0.3420(17) 0.050 Uani 0.50 1 d P A 1 H19C H 0.9897 0.1808 0.3423 0.060 Uiso 0.50 1 calc PR A 1 C20A C 0.9814(10) 0.0920(19) 0.3262(18) 0.050 Uani 0.50 1 d P A 1 H20A H 1.0012 0.0823 0.3157 0.060 Uiso 0.50 1 calc PR A 1 C21A C 0.9594(10) 0.048(2) 0.3257(18) 0.050 Uani 0.50 1 d P A 1 C22A C 0.9305(10) 0.062(2) 0.3411(17) 0.050 Uani 0.50 1 d P A 1 H22A H 0.9154 0.0314 0.3408 0.060 Uiso 0.50 1 calc PR A 1 C23A C 0.9236(10) 0.120(2) 0.3569(17) 0.050 Uani 0.50 1 d P A 1 H23A H 0.9038 0.1299 0.3673 0.060 Uiso 0.50 1 calc PR A 1 C18B C 0.9407(10) 0.187(2) 0.2999(18) 0.050 Uani 0.50 1 d P A 2 C19B C 0.9696(10) 0.173(2) 0.2845(17) 0.050 Uani 0.50 1 d P A 2 H19D H 0.9847 0.2033 0.2848 0.060 Uiso 0.50 1 calc PR A 2 C20B C 0.9765(10) 0.115(2) 0.2687(17) 0.050 Uani 0.50 1 d P A 2 H20B H 0.9963 0.1049 0.2582 0.060 Uiso 0.50 1 calc PR A 2 C21B C 0.9545(10) 0.070(2) 0.2682(18) 0.050 Uani 0.50 1 d P A 2 C22B C 0.9256(10) 0.084(2) 0.2836(17) 0.050 Uani 0.50 1 d P A 2 H22B H 0.9105 0.0539 0.2833 0.060 Uiso 0.50 1 calc PR A 2 C23B C 0.9187(10) 0.1427(19) 0.2994(18) 0.050 Uani 0.50 1 d P A 2 H23B H 0.8989 0.1523 0.3099 0.060 Uiso 0.50 1 calc PR A 2 O1A O 0.7900(3) 0.7637(6) 0.3138(6) 0.050 Uani 1 1 d . . . H1A H 0.8042 0.7622 0.2912 0.075 Uiso 1 1 calc RD . . C1A C 0.8009(5) 0.7854(10) 0.3692(8) 0.050 Uani 1 1 d . . . H1AC H 0.8157 0.8173 0.3639 0.075 Uiso 1 1 calc R . . H1AB H 0.8106 0.7525 0.3923 0.075 Uiso 1 1 calc R . . H1AA H 0.7841 0.8014 0.3901 0.075 Uiso 1 1 calc R . . C140 C 0.8650(5) -0.0831(10) 0.2909(8) 0.050 Uani 1 1 d . . . Cl7A Cl 0.96960(11) -0.0157(2) 0.2993(2) 0.050 Uani 1 1 d . A 1 Cl7B Cl 0.96150(11) -0.0094(2) 0.2625(2) 0.050 Uani 1 1 d . A 2 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 Dy2 0.024 0.032 0.023 0.000 0.001 -0.003 Dy1 0.028 0.031 0.023 -0.001 0.001 -0.001 Cl1 0.077 0.045 0.042 0.013 0.011 0.018 Cl6 0.051 0.093 0.038 0.027 -0.001 0.016 Cl2 0.082 0.047 0.033 -0.010 0.001 0.012 Cl3 0.061 0.061 0.088 0.041 0.016 -0.003 Cl8 0.051 0.145 0.033 0.001 0.010 -0.005 Cl4 0.133 0.080 0.047 -0.022 -0.015 -0.036 C67 0.016 0.037 0.024 0.006 -0.002 -0.008 N12 0.032 0.029 0.024 0.000 0.008 -0.002 C62 0.020 0.030 0.027 -0.002 0.003 0.008 C46 0.036 0.035 0.016 -0.006 -0.001 0.000 C54 0.021 0.025 0.022 0.000 0.000 -0.006 N8 0.030 0.028 0.025 -0.003 0.003 -0.002 N6 0.028 0.022 0.020 0.001 0.001 -0.004 N7 0.015 0.023 0.023 -0.002 0.002 -0.002 O20 0.047 0.035 0.020 0.002 0.000 0.001 O21 0.056 0.026 0.027 -0.003 -0.001 -0.001 C1 0.030 0.038 0.030 0.005 0.004 -0.002 N13 0.040 0.018 0.023 -0.005 -0.003 -0.002 N9 0.048 0.026 0.027 0.003 0.004 -0.004 C51 0.028 0.041 0.025 0.008 -0.005 -0.013 C69 0.019 0.027 0.029 0.008 0.003 0.004 C70 0.027 0.026 0.025 0.000 0.001 -0.004 N10 0.032 0.038 0.020 0.006 0.003 0.001 C59 0.023 0.022 0.024 0.000 -0.001 0.007 C86 0.042 0.050 0.023 0.006 -0.004 -0.016 O31 0.051 0.025 0.036 0.006 0.003 0.007 N3 0.042 0.025 0.027 0.001 -0.009 0.000 O33 0.053 0.033 0.031 -0.008 -0.006 0.007 C68 0.035 0.026 0.016 -0.003 0.002 -0.003 C52 0.023 0.033 0.015 0.002 -0.002 -0.002 O36 0.048 0.044 0.032 0.004 0.011 0.006 N11 0.024 0.030 0.018 0.001 -0.002 0.000 O38 0.058 0.028 0.022 0.001 -0.002 -0.009 N2 0.017 0.030 0.027 -0.013 0.001 0.009 C20 0.041 0.045 0.024 -0.015 0.007 -0.004 O42 0.055 0.037 0.018 -0.003 -0.007 0.001 C165 0.012 0.038 0.028 0.014 0.004 0.000 N14 0.022 0.044 0.021 0.003 0.003 -0.006 C164 0.035 0.040 0.027 -0.005 0.000 0.004 C12 0.026 0.038 0.017 -0.001 0.003 0.001 C53 0.022 0.043 0.026 0.011 0.002 0.019 C60 0.030 0.037 0.016 -0.001 0.002 0.007 C93 0.053 0.098 0.051 0.003 -0.005 0.009 C163 0.028 0.045 0.022 -0.006 -0.010 -0.002 C76 0.032 0.042 0.022 0.006 0.005 -0.009 C47 0.039 0.021 0.025 0.007 -0.002 -0.008 C30 0.059 0.036 0.021 -0.002 0.002 -0.002 C45 0.025 0.032 0.031 -0.004 0.007 -0.001 C57 0.025 0.027 0.040 0.008 -0.001 -0.004 N1 0.036 0.036 0.024 -0.006 0.000 -0.006 C8 0.032 0.036 0.037 -0.008 -0.008 0.008 C6 0.023 0.045 0.029 0.008 0.003 0.007 C18 0.043 0.033 0.032 -0.007 0.003 -0.009 C160 0.022 0.043 0.036 -0.001 0.008 -0.012 C75 0.036 0.026 0.036 0.001 -0.002 -0.008 C4 0.030 0.037 0.019 0.006 -0.004 -0.010 C63 0.030 0.034 0.025 -0.005 -0.003 0.001 C74 0.036 0.049 0.024 -0.001 -0.003 -0.011 C17 0.041 0.020 0.033 0.007 -0.003 -0.004 C177 0.021 0.039 0.031 0.008 -0.004 -0.001 C5 0.023 0.043 0.031 0.004 -0.003 0.001 C72 0.049 0.030 0.027 0.003 -0.001 -0.011 O72 0.052 0.041 0.025 0.008 -0.005 -0.004 C7 0.031 0.032 0.036 -0.002 0.004 0.001 C3 0.041 0.044 0.022 -0.001 -0.001 0.002 N17 0.039 0.039 0.034 -0.013 0.006 -0.005 C11 0.021 0.036 0.039 0.003 0.000 0.005 C19 0.023 0.029 0.031 0.000 -0.002 -0.015 C58 0.024 0.045 0.028 0.006 -0.001 -0.001 C161 0.029 0.030 0.024 -0.002 0.000 0.003 C88 0.056 0.055 0.034 0.011 0.000 -0.001 C21 0.045 0.027 0.023 0.001 0.001 0.009 C55 0.029 0.042 0.027 0.013 0.003 0.006 C33 0.029 0.055 0.025 -0.002 0.003 -0.001 C136 0.046 0.035 0.040 0.012 0.010 0.002 N16 0.012 0.036 0.041 0.004 -0.007 0.014 C87 0.059 0.038 0.023 0.000 0.000 0.003 C135 0.045 0.037 0.037 0.001 0.000 -0.003 C77 0.056 0.034 0.021 0.004 -0.003 -0.011 C159 0.062 0.036 0.040 0.014 0.001 -0.020 C2 0.035 0.039 0.039 -0.007 0.007 -0.016 C117 0.047 0.054 0.017 -0.002 -0.006 0.001 C43 0.092 0.041 0.034 -0.010 0.012 0.012 C158 0.053 0.071 0.031 0.010 0.001 -0.018 C61 0.021 0.035 0.032 0.003 -0.003 -0.003 C22 0.047 0.037 0.032 0.002 0.000 0.003 C156 0.041 0.033 0.026 -0.003 -0.009 -0.009 C71 0.026 0.034 0.019 -0.001 -0.003 -0.006 N15 0.029 0.018 0.024 -0.007 0.003 -0.007 C153 0.049 0.057 0.032 -0.010 -0.003 -0.013 C109 0.049 0.042 0.054 0.015 0.004 0.013 C157 0.048 0.049 0.026 0.006 -0.002 -0.016 C95 0.060 0.029 0.027 -0.002 0.000 0.012 C167 0.037 0.025 0.050 0.009 0.010 0.007 C137 0.057 0.035 0.025 0.016 -0.006 -0.011 C176 0.033 0.076 0.021 -0.002 0.010 0.005 C186 0.036 0.064 0.033 0.016 0.006 0.021 C10 0.023 0.045 0.033 0.005 0.004 -0.001 C139 0.059 0.035 0.078 0.008 -0.011 0.004 C14 0.025 0.046 0.025 0.008 0.005 0.002 C49 0.045 0.027 0.028 -0.002 -0.001 -0.003 C16 0.033 0.039 0.029 -0.005 0.001 -0.001 C41 0.068 0.065 0.035 -0.015 -0.010 -0.022 C64 0.036 0.041 0.021 0.004 0.001 -0.002 C126 0.051 0.055 0.021 0.004 0.003 0.003 C73 0.036 0.034 0.029 -0.002 -0.001 -0.005 C116 0.051 0.038 0.027 -0.005 -0.010 -0.005 C83 0.056 0.066 0.055 0.024 -0.014 -0.005 C15 0.027 0.023 0.035 0.009 0.000 0.001 C48 0.037 0.043 0.026 -0.015 -0.003 -0.005 C28 0.036 0.060 0.034 -0.014 -0.003 0.005 C66 0.033 0.026 0.031 -0.004 0.000 -0.003 C108 0.044 0.033 0.046 -0.004 0.001 0.003 C196 0.042 0.087 0.031 -0.009 0.005 -0.019 C118 0.042 0.068 0.031 -0.007 -0.005 -0.005 C125 0.055 0.069 0.032 0.001 -0.005 0.009 C155 0.063 0.045 0.034 -0.009 -0.012 0.016 N4 0.018 0.048 0.027 -0.006 -0.001 -0.004 C175 0.031 0.054 0.026 -0.013 0.010 -0.012 C173 0.054 0.040 0.056 -0.024 0.018 -0.016 C147 0.051 0.025 0.027 -0.005 -0.008 -0.001 C170 0.037 0.022 0.044 -0.006 0.003 -0.006 C36 0.048 0.043 0.055 0.022 -0.002 -0.005 C96 0.060 0.025 0.036 0.008 -0.008 -0.004 C162 0.024 0.030 0.041 -0.015 0.004 -0.010 C195 0.032 0.074 0.032 0.000 -0.001 -0.010 C84 0.057 0.054 0.030 0.009 -0.006 0.004 C34 0.039 0.047 0.033 0.000 -0.003 0.004 C79 0.047 0.052 0.031 0.000 0.002 0.000 C13 0.036 0.042 0.028 0.005 -0.001 -0.005 C112 0.050 0.048 0.048 -0.010 0.008 -0.008 C50 0.050 0.027 0.019 -0.003 0.000 -0.009 C151 0.044 0.106 0.036 -0.011 0.018 -0.040 C27 0.039 0.038 0.025 0.001 0.004 -0.002 C85 0.060 0.044 0.018 0.010 0.001 -0.020 C115 0.059 0.028 0.026 -0.001 0.004 0.003 C32 0.040 0.035 0.027 0.011 0.003 0.002 C172 0.021 0.060 0.049 -0.017 0.016 -0.010 C78 0.055 0.049 0.026 -0.003 -0.002 0.004 C24 0.058 0.031 0.027 0.002 0.003 0.014 C166 0.030 0.043 0.039 0.021 0.009 0.002 C168 0.054 0.038 0.077 0.027 0.004 0.017 C187 0.039 0.055 0.059 0.037 -0.007 -0.002 C129 0.069 0.054 0.036 -0.009 0.019 -0.007 C29 0.033 0.047 0.044 -0.010 -0.003 0.015 C199 0.037 0.097 0.037 0.002 0.005 -0.004 C56 0.032 0.039 0.031 0.000 -0.005 -0.003 C127 0.048 0.043 0.027 0.005 0.008 -0.002 C183 0.027 0.045 0.031 0.007 -0.004 0.002 C23 0.049 0.035 0.046 -0.008 -0.001 0.015 C37 0.046 0.037 0.044 0.013 0.009 0.012 C99 0.034 0.045 0.147 0.020 0.007 0.009 C98 0.046 0.038 0.086 0.016 0.011 -0.001 C97 0.037 0.036 0.059 0.004 0.006 0.010 C106 0.035 0.031 0.063 0.004 -0.001 -0.003 C105 0.040 0.057 0.089 -0.019 -0.012 0.002 C100 0.043 0.046 0.164 -0.024 0.008 0.005 C101 0.052 0.090 0.278 -0.004 -0.018 -0.028 C102 0.093 0.064 0.271 -0.072 -0.048 -0.013 C103 0.082 0.123 0.260 -0.124 -0.026 -0.008 C104 0.066 0.056 0.139 -0.044 -0.031 0.007 C169 0.065 0.029 0.083 -0.007 0.004 0.010 C65 0.026 0.037 0.021 0.005 -0.005 0.001 C26 0.038 0.047 0.030 0.001 0.004 0.002 C25 0.046 0.035 0.031 0.005 0.006 -0.004 C42 0.065 0.054 0.044 0.001 -0.009 -0.012 C200 0.038 0.105 0.037 -0.008 0.009 -0.020 C134 0.052 0.040 0.042 -0.001 0.002 -0.006 C132 0.050 0.042 0.058 -0.005 0.016 -0.014 C82 0.053 0.118 0.034 0.030 -0.001 -0.020 C146 0.051 0.034 0.029 0.010 -0.007 -0.008 C31 0.041 0.041 0.022 0.003 -0.004 0.003 C174 0.042 0.074 0.038 -0.032 0.012 -0.016 C38 0.041 0.045 0.041 -0.003 0.006 -0.002 C89 0.054 0.078 0.027 0.003 -0.013 -0.007 C144 0.081 0.031 0.048 0.006 -0.009 0.003 C35 0.032 0.065 0.037 0.018 -0.004 -0.017 C111 0.044 0.056 0.070 0.000 0.003 0.012 C154 0.045 0.063 0.039 -0.024 -0.006 0.007 C80 0.044 0.045 0.029 0.005 0.004 -0.005 C138 0.054 0.046 0.044 0.002 -0.013 0.000 C197 0.053 0.141 0.032 -0.014 0.007 -0.025 C9 0.018 0.045 0.035 0.000 -0.002 -0.002 C44 0.069 0.036 0.030 -0.008 0.003 0.008 C150 0.093 0.073 0.044 -0.023 0.026 -0.029 C149 0.059 0.056 0.037 -0.021 0.006 -0.027 C128 0.056 0.042 0.038 0.011 0.010 -0.012 C152 0.038 0.114 0.035 -0.034 0.007 -0.017 C39 0.044 0.045 0.033 0.003 -0.003 -0.009 C94 0.059 0.053 0.061 -0.006 0.015 0.025 C145 0.064 0.036 0.037 0.010 -0.003 0.014 C148 0.051 0.046 0.028 -0.004 0.001 -0.003 C120 0.057 0.077 0.043 -0.008 -0.003 0.019 C114 0.057 0.052 0.034 -0.004 0.002 -0.017 C188 0.027 0.053 0.058 0.017 -0.006 -0.008 C110 0.064 0.050 0.067 0.007 -0.016 0.002 C198 0.052 0.096 0.019 -0.006 0.006 -0.020 C171 0.034 0.031 0.068 -0.010 0.016 -0.010 C40 0.053 0.051 0.043 -0.002 -0.003 -0.015 C143 0.094 0.054 0.069 -0.001 -0.011 0.013 C81 0.044 0.086 0.050 0.014 0.016 -0.008 C133 0.050 0.049 0.041 -0.001 0.012 -0.001 C113 0.043 0.052 0.038 -0.011 -0.006 0.007 Cl5 0.055 0.040 0.090 0.004 0.002 -0.016 C181 0.037 0.031 0.043 0.003 0.000 -0.002 C184 0.034 0.047 0.027 0.002 0.005 -0.001 C182 0.032 0.039 0.042 0.007 0.005 0.000 C178 0.032 0.037 0.054 0.015 0.008 0.008 C107 0.043 0.033 0.035 -0.004 0.001 -0.005 C185 0.025 0.070 0.048 0.012 -0.008 0.016 C119 0.057 0.092 0.033 -0.007 -0.006 0.005 C180 0.057 0.035 0.056 0.003 -0.004 0.003 C179 0.037 0.045 0.066 0.008 -0.001 -0.007 C90A 0.045 0.107 0.049 0.001 0.000 -0.011 C130 0.063 0.053 0.060 -0.018 0.023 -0.014 C124 0.074 0.093 0.044 0.017 0.005 0.018 C141 0.104 0.048 0.085 -0.006 -0.019 0.037 C91 0.052 0.143 0.071 0.012 -0.020 -0.005 C121 0.083 0.136 0.061 -0.003 -0.027 0.026 C142 0.116 0.062 0.078 -0.009 -0.012 0.018 C92A 0.072 0.152 0.066 -0.006 -0.004 0.013 C131 0.080 0.047 0.087 -0.017 0.042 -0.005 C122 0.118 0.207 0.045 0.039 -0.024 0.045 C123 0.113 0.101 0.050 0.037 0.014 0.027 C18A 0.050 0.050 0.050 0.000 0.004 0.000 C19A 0.050 0.050 0.050 0.000 0.004 0.000 C20A 0.050 0.050 0.050 0.000 0.004 0.000 C21A 0.050 0.050 0.050 0.000 0.004 0.000 C22A 0.050 0.050 0.050 0.000 0.004 0.000 C23A 0.050 0.050 0.050 0.000 0.004 0.000 C18B 0.050 0.050 0.050 0.000 0.004 0.000 C19B 0.050 0.050 0.050 0.000 0.004 0.000 C20B 0.050 0.050 0.050 0.000 0.004 0.000 C21B 0.050 0.050 0.050 0.000 0.004 0.000 C22B 0.050 0.050 0.050 0.000 0.004 0.000 C23B 0.050 0.050 0.050 0.000 0.004 0.000 O1A 0.050 0.050 0.050 0.000 0.004 0.000 C1A 0.050 0.050 0.050 0.000 0.004 0.000 C140 0.050 0.050 0.050 0.000 0.004 0.000 Cl7A 0.050 0.050 0.050 0.000 0.004 0.000 Cl7B 0.050 0.050 0.050 0.000 0.004 0.000 _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 Dy2 N16 2.386(13) . ? Dy2 N14 2.389(13) . ? Dy2 N15 2.391(12) . ? Dy2 N17 2.399(13) . ? Dy2 N13 2.558(13) . ? Dy2 N11 2.572(11) . ? Dy2 N9 2.581(14) . ? Dy2 N7 2.584(11) . ? Dy2 Dy1 3.7054(12) . ? Dy1 N4 2.326(14) . ? Dy1 N1 2.346(13) . ? Dy1 N3 2.361(13) . ? Dy1 N2 2.387(12) . ? Dy1 N11 2.763(12) . ? Dy1 N13 2.796(13) . ? Dy1 N9 2.798(15) . ? Dy1 N7 2.805(11) . ? Cl1 C24 1.760(17) . ? Cl6 C186 1.750(16) . ? Cl2 C30 1.747(17) . ? Cl3 C36 1.740(19) . ? Cl8 C198 1.740(17) . ? Cl4 C42 1.74(2) . ? C67 C66 1.39(2) . ? C67 C62 1.40(2) . ? C67 C68 1.45(2) . ? N12 C53 1.32(2) . ? N12 C52 1.36(2) . ? C62 C63 1.42(2) . ? C62 C61 1.46(2) . ? C46 C51 1.37(3) . ? C46 C47 1.41(2) . ? C46 C45 1.43(2) . ? C54 C55 1.37(2) . ? C54 C59 1.42(2) . ? C54 C53 1.48(2) . ? N8 C68 1.32(2) . ? N8 C69 1.34(2) . ? N6 C61 1.32(2) . ? N6 C60 1.34(2) . ? N7 C61 1.39(2) . ? N7 C68 1.40(2) . ? O20 C64 1.386(19) . ? O20 C117 1.40(2) . ? O21 C73 1.39(2) . ? O21 C156 1.42(2) . ? C1 C20 1.40(3) . ? C1 N1 1.40(2) . ? C1 C2 1.45(2) . ? N13 C53 1.39(2) . ? N13 C60 1.405(19) . ? N9 C76 1.36(2) . ? N9 C69 1.40(2) . ? C51 C50 1.39(2) . ? C51 C52 1.43(2) . ? C69 C70 1.45(2) . ? C70 C71 1.32(2) . ? C70 C75 1.41(2) . ? N10 C45 1.35(2) . ? N10 C76 1.36(2) . ? C59 C58 1.39(2) . ? C59 C60 1.42(2) . ? C86 C77 1.40(3) . ? C86 C87 1.45(3) . ? C86 C85 1.47(2) . ? O31 C97 1.362(15) . ? O31 C56 1.39(2) . ? N3 C14 1.38(2) . ? N3 C11 1.39(2) . ? O33 C57 1.37(2) . ? O33 C116 1.41(2) . ? C52 N11 1.36(2) . ? O36 C136 1.37(2) . ? O36 C65 1.38(2) . ? N11 C45 1.34(2) . ? O38 C72 1.39(2) . ? O38 C137 1.40(2) . ? N2 C9 1.37(2) . ? N2 C6 1.39(2) . ? C20 C19 1.38(2) . ? C20 C39 1.48(2) . ? O42 C77 1.38(2) . ? O42 C48 1.398(18) . ? C165 N15 1.371(18) . ? C165 C166 1.41(2) . ? C165 C164 1.44(2) . ? N14 C157 1.37(2) . ? N14 C160 1.41(2) . ? C164 C163 1.38(3) . ? C12 C13 1.35(3) . ? C12 C11 1.44(2) . ? C93 C92A 1.42(4) . ? C93 C94 1.42(3) . ? C93 C88 1.43(3) . ? C163 C162 1.50(2) . ? C76 C75 1.43(2) . ? C47 C48 1.36(2) . ? C30 C29 1.36(3) . ? C30 C31 1.37(3) . ? C57 C58 1.38(2) . ? C57 C56 1.41(2) . ? N1 C4 1.41(2) . ? C8 C7 1.34(2) . ? C8 C9 1.43(3) . ? C6 C7 1.39(3) . ? C6 C5 1.44(2) . ? C18 C17 1.34(2) . ? C18 C19 1.46(2) . ? C160 C161 1.37(2) . ? C160 C159 1.42(2) . ? C75 C74 1.38(2) . ? C4 C5 1.40(3) . ? C4 C3 1.47(2) . ? C63 C64 1.36(2) . ? C74 C73 1.41(3) . ? C17 C16 1.48(2) . ? C177 C182 1.35(3) . ? C177 C178 1.40(2) . ? C177 C161 1.53(2) . ? C5 C21 1.47(2) . ? C72 C73 1.40(2) . ? C72 C71 1.42(2) . ? O72 C49 1.37(2) . ? O72 C96 1.40(2) . ? C3 C2 1.35(3) . ? N17 C175 1.37(2) . ? N17 C172 1.40(3) . ? C11 C10 1.46(3) . ? C19 N4 1.46(2) . ? C161 C162 1.38(2) . ? C88 C89 1.43(3) . ? C88 C87 1.43(3) . ? C21 C26 1.37(3) . ? C21 C22 1.41(2) . ? C55 C56 1.41(3) . ? C33 C38 1.39(3) . ? C33 C34 1.40(2) . ? C33 C15 1.48(2) . ? C136 C127 1.38(3) . ? C136 C135 1.40(3) . ? N16 C170 1.37(2) . ? N16 C167 1.39(2) . ? C87 C96 1.41(2) . ? C135 C134 1.43(3) . ? C77 C78 1.41(3) . ? C159 C158 1.37(3) . ? C117 C126 1.33(3) . ? C117 C118 1.41(3) . ? C43 C42 1.35(3) . ? C43 C44 1.41(3) . ? C158 C157 1.52(3) . ? C22 C23 1.42(3) . ? C156 C155 1.36(3) . ? C156 C147 1.39(2) . ? N15 C162 1.38(2) . ? C153 C152 1.39(3) . ? C153 C154 1.41(3) . ? C153 C148 1.42(3) . ? C109 C110 1.35(3) . ? C109 C108 1.40(3) . ? C157 C176 1.41(3) . ? C95 C94 1.36(3) . ? C95 C96 1.37(3) . ? C167 C166 1.40(3) . ? C167 C168 1.48(3) . ? C137 C146 1.39(2) . ? C137 C138 1.41(3) . ? C176 C175 1.36(3) . ? C176 C195 1.54(2) . ? C186 C185 1.31(3) . ? C186 C187 1.39(3) . ? C10 C9 1.40(2) . ? C10 C27 1.52(2) . ? C139 C138 1.30(3) . ? C139 C140 1.38(3) . ? C14 C15 1.37(3) . ? C14 C13 1.46(2) . ? C49 C50 1.41(2) . ? C49 C48 1.44(2) . ? C16 N4 1.38(2) . ? C16 C15 1.40(2) . ? C41 C42 1.34(3) . ? C41 C40 1.40(3) . ? C64 C65 1.44(2) . ? C126 C125 1.46(3) . ? C126 C127 1.46(3) . ? C116 C107 1.34(3) . ? C116 C115 1.37(3) . ? C83 C84 1.33(3) . ? C83 C82 1.47(4) . ? C28 C29 1.37(3) . ? C28 C27 1.41(3) . ? C66 C65 1.39(2) . ? C108 C107 1.42(3) . ? C108 C113 1.43(3) . ? C196 C195 1.39(3) . ? C196 C197 1.44(3) . ? C118 C119 1.41(3) . ? C125 C124 1.43(3) . ? C125 C120 1.43(3) . ? C155 C154 1.39(3) . ? C175 C174 1.47(3) . ? C173 C174 1.33(3) . ? C173 C172 1.47(3) . ? C147 C148 1.38(3) . ? C147 C146 1.51(3) . ? C170 C171 1.39(3) . ? C170 C169 1.44(3) . ? C36 C35 1.37(3) . ? C36 C37 1.37(3) . ? C195 C200 1.37(3) . ? C84 C85 1.41(3) . ? C34 C35 1.41(3) . ? C79 C78 1.37(3) . ? C79 C80 1.40(3) . ? C112 C111 1.37(3) . ? C112 C113 1.43(3) . ? C151 C150 1.29(3) . ? C151 C152 1.40(4) . ? C27 C32 1.34(2) . ? C85 C80 1.38(3) . ? C115 C114 1.36(3) . ? C32 C31 1.35(2) . ? C172 C171 1.40(3) . ? C24 C23 1.37(3) . ? C24 C25 1.40(3) . ? C166 C183 1.51(2) . ? C168 C169 1.32(3) . ? C187 C188 1.40(3) . ? C129 C130 1.34(3) . ? C129 C128 1.41(3) . ? C199 C198 1.33(3) . ? C199 C200 1.42(3) . ? C127 C128 1.45(3) . ? C183 C188 1.36(3) . ? C183 C184 1.39(2) . ? C37 C38 1.35(3) . ? C99 C98 1.3900 . ? C99 C100 1.3900 . ? C98 C97 1.3900 . ? C97 C106 1.3900 . ? C106 C105 1.3900 . ? C106 C107 1.52(2) . ? C105 C100 1.3900 . ? C105 C104 1.3900 . ? C100 C101 1.3900 . ? C101 C102 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C26 C25 1.40(3) . ? C134 C133 1.42(3) . ? C132 C131 1.32(3) . ? C132 C133 1.39(3) . ? C82 C81 1.40(3) . ? C146 C145 1.39(3) . ? C89 C90A 1.37(3) . ? C144 C143 1.36(3) . ? C144 C145 1.43(3) . ? C111 C110 1.43(3) . ? C80 C81 1.45(3) . ? C197 C198 1.37(4) . ? C44 C39 1.38(3) . ? C150 C149 1.36(3) . ? C149 C148 1.38(3) . ? C128 C133 1.44(3) . ? C39 C40 1.40(3) . ? C145 C140 1.40(3) . ? C120 C121 1.41(3) . ? C120 C119 1.44(3) . ? C114 C113 1.41(3) . ? C171 C18B 1.49(5) . ? C171 C18A 1.83(5) . ? C143 C142 1.38(4) . ? Cl5 C180 1.73(2) . ? C181 C180 1.35(3) . ? C181 C182 1.39(3) . ? C184 C185 1.38(2) . ? C178 C179 1.37(3) . ? C180 C179 1.40(3) . ? C90A C91 1.38(4) . ? C130 C131 1.42(3) . ? C124 C123 1.40(3) . ? C141 C142 1.32(4) . ? C141 C140 1.47(3) . ? C91 C92A 1.38(4) . ? C121 C122 1.32(5) . ? C122 C123 1.35(5) . ? C18A C19A 1.39(6) . ? C18A C23A 1.39(6) . ? C19A C20A 1.39(6) . ? C20A C21A 1.39(6) . ? C21A C22A 1.39(6) . ? C21A Cl7A 1.61(4) . ? C22A C23A 1.39(6) . ? C18B C23B 1.39(6) . ? C18B C19B 1.39(6) . ? C19B C20B 1.39(6) . ? C20B C21B 1.39(6) . ? C21B C22B 1.39(6) . ? C21B Cl7B 1.80(4) . ? C22B C23B 1.39(6) . ? O1A C1A 1.40(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 N16 Dy2 N14 118.4(5) . . ? N16 Dy2 N15 75.3(5) . . ? N14 Dy2 N15 75.8(4) . . ? N16 Dy2 N17 75.2(5) . . ? N14 Dy2 N17 74.1(5) . . ? N15 Dy2 N17 119.7(5) . . ? N16 Dy2 N13 140.3(4) . . ? N14 Dy2 N13 84.9(4) . . ? N15 Dy2 N13 80.8(4) . . ? N17 Dy2 N13 144.5(5) . . ? N16 Dy2 N11 144.9(4) . . ? N14 Dy2 N11 81.3(4) . . ? N15 Dy2 N11 139.8(4) . . ? N17 Dy2 N11 83.9(5) . . ? N13 Dy2 N11 64.5(4) . . ? N16 Dy2 N9 84.6(5) . . ? N14 Dy2 N9 139.4(4) . . ? N15 Dy2 N9 144.7(4) . . ? N17 Dy2 N9 81.3(5) . . ? N13 Dy2 N9 97.9(4) . . ? N11 Dy2 N9 64.2(4) . . ? N16 Dy2 N7 82.1(4) . . ? N14 Dy2 N7 145.6(4) . . ? N15 Dy2 N7 84.3(4) . . ? N17 Dy2 N7 140.2(5) . . ? N13 Dy2 N7 64.2(4) . . ? N11 Dy2 N7 97.3(4) . . ? N9 Dy2 N7 64.2(4) . . ? N16 Dy2 Dy1 121.4(3) . . ? N14 Dy2 Dy1 120.2(3) . . ? N15 Dy2 Dy1 120.4(3) . . ? N17 Dy2 Dy1 119.9(4) . . ? N13 Dy2 Dy1 48.9(3) . . ? N11 Dy2 Dy1 48.2(3) . . ? N9 Dy2 Dy1 49.0(3) . . ? N7 Dy2 Dy1 49.1(2) . . ? N4 Dy1 N1 76.2(5) . . ? N4 Dy1 N3 74.4(5) . . ? N1 Dy1 N3 120.4(5) . . ? N4 Dy1 N2 119.4(5) . . ? N1 Dy1 N2 74.8(4) . . ? N3 Dy1 N2 76.5(5) . . ? N4 Dy1 N11 115.6(4) . . ? N1 Dy1 N11 76.2(4) . . ? N3 Dy1 N11 163.1(4) . . ? N2 Dy1 N11 107.4(4) . . ? N4 Dy1 N13 162.3(4) . . ? N1 Dy1 N13 115.8(4) . . ? N3 Dy1 N13 107.2(4) . . ? N2 Dy1 N13 77.5(4) . . ? N11 Dy1 N13 59.0(4) . . ? N4 Dy1 N9 75.9(5) . . ? N1 Dy1 N9 107.2(4) . . ? N3 Dy1 N9 114.0(4) . . ? N2 Dy1 N9 164.1(4) . . ? N11 Dy1 N9 59.0(4) . . ? N13 Dy1 N9 87.7(4) . . ? N4 Dy1 N7 106.3(4) . . ? N1 Dy1 N7 163.3(4) . . ? N3 Dy1 N7 75.7(4) . . ? N2 Dy1 N7 116.1(4) . . ? N11 Dy1 N7 88.0(3) . . ? N13 Dy1 N7 58.4(4) . . ? N9 Dy1 N7 58.7(4) . . ? N4 Dy1 Dy2 119.8(3) . . ? N1 Dy1 Dy2 119.9(3) . . ? N3 Dy1 Dy2 119.7(3) . . ? N2 Dy1 Dy2 120.8(3) . . ? N11 Dy1 Dy2 43.9(2) . . ? N13 Dy1 Dy2 43.6(3) . . ? N9 Dy1 Dy2 44.1(3) . . ? N7 Dy1 Dy2 44.1(2) . . ? C66 C67 C62 122.5(14) . . ? C66 C67 C68 131.2(16) . . ? C62 C67 C68 106.1(14) . . ? C53 N12 C52 120.4(15) . . ? C67 C62 C63 119.6(15) . . ? C67 C62 C61 108.0(13) . . ? C63 C62 C61 132.5(16) . . ? C51 C46 C47 121.9(15) . . ? C51 C46 C45 105.4(13) . . ? C47 C46 C45 132.6(16) . . ? C55 C54 C59 121.6(14) . . ? C55 C54 C53 132.6(14) . . ? C59 C54 C53 105.7(13) . . ? C68 N8 C69 122.5(14) . . ? C61 N6 C60 120.7(13) . . ? C61 N7 C68 107.3(11) . . ? C61 N7 Dy2 120.3(9) . . ? C68 N7 Dy2 119.4(9) . . ? C61 N7 Dy1 109.5(9) . . ? C68 N7 Dy1 111.4(9) . . ? Dy2 N7 Dy1 86.8(3) . . ? C64 O20 C117 119.1(13) . . ? C73 O21 C156 115.9(12) . . ? C20 C1 N1 126.7(14) . . ? C20 C1 C2 121.8(16) . . ? N1 C1 C2 110.9(15) . . ? C53 N13 C60 106.5(13) . . ? C53 N13 Dy2 118.6(10) . . ? C60 N13 Dy2 122.3(10) . . ? C53 N13 Dy1 110.3(10) . . ? C60 N13 Dy1 109.5(10) . . ? Dy2 N13 Dy1 87.5(4) . . ? C76 N9 C69 105.9(14) . . ? C76 N9 Dy2 120.0(10) . . ? C69 N9 Dy2 118.3(10) . . ? C76 N9 Dy1 111.3(11) . . ? C69 N9 Dy1 113.3(10) . . ? Dy2 N9 Dy1 87.0(4) . . ? C46 C51 C50 121.0(14) . . ? C46 C51 C52 106.7(14) . . ? C50 C51 C52 132.0(17) . . ? N8 C69 N9 126.9(15) . . ? N8 C69 C70 121.9(14) . . ? N9 C69 C70 110.9(13) . . ? C71 C70 C75 123.9(15) . . ? C71 C70 C69 131.6(14) . . ? C75 C70 C69 104.5(14) . . ? C45 N10 C76 121.9(14) . . ? C58 C59 C54 120.3(15) . . ? C58 C59 C60 131.9(14) . . ? C54 C59 C60 107.3(13) . . ? C77 C86 C87 118.5(15) . . ? C77 C86 C85 117.3(18) . . ? C87 C86 C85 124.0(17) . . ? C97 O31 C56 119.5(12) . . ? C14 N3 C11 105.4(12) . . ? C14 N3 Dy1 126.2(11) . . ? C11 N3 Dy1 125.3(11) . . ? C57 O33 C116 116.3(12) . . ? N8 C68 N7 127.6(12) . . ? N8 C68 C67 122.5(15) . . ? N7 C68 C67 109.9(13) . . ? N12 C52 N11 127.5(12) . . ? N12 C52 C51 122.3(15) . . ? N11 C52 C51 110.2(14) . . ? C136 O36 C65 114.4(13) . . ? C45 N11 C52 106.0(12) . . ? C45 N11 Dy2 119.7(10) . . ? C52 N11 Dy2 119.3(9) . . ? C45 N11 Dy1 110.9(9) . . ? C52 N11 Dy1 111.8(9) . . ? Dy2 N11 Dy1 87.9(3) . . ? C72 O38 C137 117.7(13) . . ? C9 N2 C6 103.6(13) . . ? C9 N2 Dy1 125.3(10) . . ? C6 N2 Dy1 125.8(10) . . ? C19 C20 C1 125.5(15) . . ? C19 C20 C39 117.9(16) . . ? C1 C20 C39 116.5(15) . . ? C77 O42 C48 118.6(13) . . ? N15 C165 C166 125.4(15) . . ? N15 C165 C164 109.7(14) . . ? C166 C165 C164 124.5(14) . . ? C157 N14 C160 106.8(14) . . ? C157 N14 Dy2 125.6(12) . . ? C160 N14 Dy2 125.5(10) . . ? C163 C164 C165 108.2(13) . . ? C13 C12 C11 106.5(15) . . ? N12 C53 N13 129.1(17) . . ? N12 C53 C54 121.2(15) . . ? N13 C53 C54 109.6(12) . . ? N6 C60 N13 126.8(15) . . ? N6 C60 C59 122.5(13) . . ? N13 C60 C59 110.8(13) . . ? C92A C93 C94 122(2) . . ? C92A C93 C88 120(2) . . ? C94 C93 C88 118(2) . . ? C164 C163 C162 105.4(15) . . ? N10 C76 N9 125.8(16) . . ? N10 C76 C75 123.0(15) . . ? N9 C76 C75 111.0(14) . . ? C48 C47 C46 118.4(15) . . ? C29 C30 C31 121.3(16) . . ? C29 C30 Cl2 117.9(15) . . ? C31 C30 Cl2 120.6(14) . . ? N11 C45 N10 128.4(14) . . ? N11 C45 C46 111.7(15) . . ? N10 C45 C46 119.9(14) . . ? O33 C57 C58 116.7(14) . . ? O33 C57 C56 123.1(15) . . ? C58 C57 C56 120.1(16) . . ? C1 N1 C4 105.7(12) . . ? C1 N1 Dy1 125.6(11) . . ? C4 N1 Dy1 125.8(10) . . ? C7 C8 C9 107.4(16) . . ? C7 C6 N2 111.9(14) . . ? C7 C6 C5 124.6(16) . . ? N2 C6 C5 123.1(16) . . ? C17 C18 C19 107.5(15) . . ? C161 C160 N14 125.7(16) . . ? C161 C160 C159 124.4(17) . . ? N14 C160 C159 109.7(14) . . ? C74 C75 C70 119.7(16) . . ? C74 C75 C76 132.4(16) . . ? C70 C75 C76 107.7(14) . . ? C5 C4 N1 126.7(13) . . ? C5 C4 C3 125.2(16) . . ? N1 C4 C3 107.9(14) . . ? C64 C63 C62 118.9(16) . . ? C75 C74 C73 117.5(15) . . ? C18 C17 C16 108.1(15) . . ? C182 C177 C178 115.8(17) . . ? C182 C177 C161 124.3(15) . . ? C178 C177 C161 119.9(16) . . ? C4 C5 C6 124.9(16) . . ? C4 C5 C21 118.2(14) . . ? C6 C5 C21 116.8(16) . . ? O38 C72 C73 122.9(15) . . ? O38 C72 C71 117.7(13) . . ? C73 C72 C71 119.4(15) . . ? C49 O72 C96 113.2(13) . . ? C8 C7 C6 107.0(16) . . ? C2 C3 C4 109.3(16) . . ? C175 N17 C172 107.0(14) . . ? C175 N17 Dy2 125.1(12) . . ? C172 N17 Dy2 122.6(11) . . ? N3 C11 C12 111.0(15) . . ? N3 C11 C10 125.6(15) . . ? C12 C11 C10 123.1(15) . . ? C20 C19 N4 124.4(15) . . ? C20 C19 C18 125.5(14) . . ? N4 C19 C18 109.3(13) . . ? C57 C58 C59 119.1(15) . . ? C160 C161 C162 127.1(16) . . ? C160 C161 C177 116.6(14) . . ? C162 C161 C177 116.2(13) . . ? C89 C88 C93 119(2) . . ? C89 C88 C87 120.9(19) . . ? C93 C88 C87 120.6(18) . . ? C26 C21 C22 119.4(16) . . ? C26 C21 C5 120.1(15) . . ? C22 C21 C5 120.4(16) . . ? C54 C55 C56 117.4(14) . . ? C38 C33 C34 117.9(17) . . ? C38 C33 C15 121.5(15) . . ? C34 C33 C15 120.6(17) . . ? O36 C136 C127 120.2(17) . . ? O36 C136 C135 117.0(16) . . ? C127 C136 C135 122.9(17) . . ? C170 N16 C167 105.9(14) . . ? C170 N16 Dy2 128.3(11) . . ? C167 N16 Dy2 125.4(11) . . ? C96 C87 C88 117.4(18) . . ? C96 C87 C86 116.1(17) . . ? C88 C87 C86 126.3(16) . . ? C136 C135 C134 119.2(17) . . ? O42 C77 C86 118.6(17) . . ? O42 C77 C78 119.5(16) . . ? C86 C77 C78 121.7(16) . . ? C158 C159 C160 109.8(17) . . ? C3 C2 C1 106.2(15) . . ? C126 C117 O20 119.6(17) . . ? C126 C117 C118 125.2(17) . . ? O20 C117 C118 114.9(17) . . ? C42 C43 C44 123(2) . . ? C159 C158 C157 104.0(15) . . ? N6 C61 N7 129.5(14) . . ? N6 C61 C62 121.6(14) . . ? N7 C61 C62 108.7(14) . . ? C21 C22 C23 120.7(18) . . ? C155 C156 C147 123.6(18) . . ? C155 C156 O21 117.1(17) . . ? C147 C156 O21 119.1(16) . . ? C70 C71 C72 118.2(14) . . ? C165 N15 C162 108.1(13) . . ? C165 N15 Dy2 123.9(10) . . ? C162 N15 Dy2 122.8(10) . . ? C152 C153 C154 123(2) . . ? C152 C153 C148 117(2) . . ? C154 C153 C148 120.3(18) . . ? C110 C109 C108 122(2) . . ? N14 C157 C176 126.6(17) . . ? N14 C157 C158 109.6(16) . . ? C176 C157 C158 123.5(15) . . ? C94 C95 C96 120.3(17) . . ? N16 C167 C166 127.7(16) . . ? N16 C167 C168 108.4(17) . . ? C166 C167 C168 123.9(17) . . ? C146 C137 O38 119.6(17) . . ? C146 C137 C138 121.7(19) . . ? O38 C137 C138 118.7(16) . . ? C175 C176 C157 126.4(14) . . ? C175 C176 C195 117.5(17) . . ? C157 C176 C195 115.6(18) . . ? C185 C186 C187 120.8(16) . . ? C185 C186 Cl6 120.7(16) . . ? C187 C186 Cl6 118.5(15) . . ? C9 C10 C11 125.1(16) . . ? C9 C10 C27 119.4(16) . . ? C11 C10 C27 115.3(14) . . ? C138 C139 C140 121(2) . . ? C15 C14 N3 125.8(14) . . ? C15 C14 C13 124.5(16) . . ? N3 C14 C13 109.1(16) . . ? O72 C49 C50 119.1(15) . . ? O72 C49 C48 121.8(14) . . ? C50 C49 C48 119.1(15) . . ? N4 C16 C15 126.5(16) . . ? N4 C16 C17 110.4(13) . . ? C15 C16 C17 123.0(16) . . ? C42 C41 C40 121(2) . . ? C63 C64 O20 117.0(15) . . ? C63 C64 C65 120.8(14) . . ? O20 C64 C65 121.9(14) . . ? C117 C126 C125 117.9(19) . . ? C117 C126 C127 118.7(16) . . ? C125 C126 C127 123.2(18) . . ? O21 C73 C72 120.8(15) . . ? O21 C73 C74 117.9(14) . . ? C72 C73 C74 121.3(15) . . ? C107 C116 C115 122.8(18) . . ? C107 C116 O33 120.2(17) . . ? C115 C116 O33 116.9(16) . . ? C84 C83 C82 120(2) . . ? C14 C15 C16 123.7(15) . . ? C14 C15 C33 119.9(14) . . ? C16 C15 C33 116.3(15) . . ? C47 C48 O42 118.1(15) . . ? C47 C48 C49 120.9(14) . . ? O42 C48 C49 120.6(15) . . ? C29 C28 C27 119.6(16) . . ? C67 C66 C65 117.3(15) . . ? C109 C108 C107 124.2(18) . . ? C109 C108 C113 117.4(18) . . ? C107 C108 C113 118.3(17) . . ? C195 C196 C197 119(2) . . ? C119 C118 C117 119(2) . . ? C124 C125 C120 118.3(19) . . ? C124 C125 C126 122(2) . . ? C120 C125 C126 119(2) . . ? C156 C155 C154 118(2) . . ? C16 N4 C19 104.3(13) . . ? C16 N4 Dy1 126.9(10) . . ? C19 N4 Dy1 125.6(10) . . ? C176 C175 N17 124.2(15) . . ? C176 C175 C174 126.1(16) . . ? N17 C175 C174 109.4(17) . . ? C174 C173 C172 109.1(18) . . ? C148 C147 C156 119.6(17) . . ? C148 C147 C146 124.3(16) . . ? C156 C147 C146 116.1(16) . . ? N16 C170 C171 128.0(17) . . ? N16 C170 C169 110.5(15) . . ? C171 C170 C169 121.5(17) . . ? C35 C36 C37 119.8(18) . . ? C35 C36 Cl3 118.6(16) . . ? C37 C36 Cl3 121.5(16) . . ? C95 C96 O72 121.1(16) . . ? C95 C96 C87 122.3(18) . . ? O72 C96 C87 116.5(17) . . ? N15 C162 C161 126.5(14) . . ? N15 C162 C163 108.2(15) . . ? C161 C162 C163 124.4(15) . . ? C200 C195 C196 119.8(17) . . ? C200 C195 C176 122.4(18) . . ? C196 C195 C176 117.7(18) . . ? C83 C84 C85 120(2) . . ? C33 C34 C35 119.7(18) . . ? C78 C79 C80 118.8(19) . . ? C12 C13 C14 107.9(16) . . ? C111 C112 C113 119.9(19) . . ? C51 C50 C49 118.4(16) . . ? C150 C151 C152 117(2) . . ? C32 C27 C28 118.8(16) . . ? C32 C27 C10 122.2(16) . . ? C28 C27 C10 119.0(15) . . ? C80 C85 C84 122.8(16) . . ? C80 C85 C86 117.8(17) . . ? C84 C85 C86 119.3(19) . . ? C114 C115 C116 120.0(18) . . ? C27 C32 C31 121.8(17) . . ? C171 C172 N17 126.7(16) . . ? C171 C172 C173 124.8(19) . . ? N17 C172 C173 107.3(17) . . ? C79 C78 C77 120.7(18) . . ? C23 C24 C25 124.1(17) . . ? C23 C24 Cl1 118.4(14) . . ? C25 C24 Cl1 117.5(15) . . ? C167 C166 C165 124.2(15) . . ? C167 C166 C183 116.9(16) . . ? C165 C166 C183 118.4(17) . . ? C169 C168 C167 107.1(19) . . ? C186 C187 C188 117.0(17) . . ? C130 C129 C128 118(2) . . ? C30 C29 C28 119.2(17) . . ? C198 C199 C200 120(2) . . ? O31 C56 C55 117.7(14) . . ? O31 C56 C57 120.8(15) . . ? C55 C56 C57 121.3(16) . . ? C136 C127 C128 118.9(17) . . ? C136 C127 C126 117.5(16) . . ? C128 C127 C126 123.3(16) . . ? C188 C183 C184 118.3(15) . . ? C188 C183 C166 120.1(16) . . ? C184 C183 C166 121.5(16) . . ? C24 C23 C22 116.6(17) . . ? C38 C37 C36 121.1(18) . . ? C98 C99 C100 120.0 . . ? C97 C98 C99 120.0 . . ? O31 C97 C98 118.5(8) . . ? O31 C97 C106 121.5(8) . . ? C98 C97 C106 120.0 . . ? C105 C106 C97 120.0 . . ? C105 C106 C107 124.8(8) . . ? C97 C106 C107 115.1(9) . . ? C100 C105 C106 120.0 . . ? C100 C105 C104 120.0 . . ? C106 C105 C104 120.0 . . ? C101 C100 C105 120.0 . . ? C101 C100 C99 120.0 . . ? C105 C100 C99 120.0 . . ? C100 C101 C102 120.0 . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C103 C104 C105 120.0 . . ? C168 C169 C170 107.9(18) . . ? O36 C65 C66 118.1(15) . . ? O36 C65 C64 120.9(13) . . ? C66 C65 C64 120.8(15) . . ? C21 C26 C25 121.1(17) . . ? C24 C25 C26 117.4(17) . . ? C41 C42 C43 119.4(19) . . ? C41 C42 Cl4 120.7(18) . . ? C43 C42 Cl4 119.9(17) . . ? C195 C200 C199 120(2) . . ? C133 C134 C135 120.0(18) . . ? C131 C132 C133 120(2) . . ? C81 C82 C83 118.9(18) . . ? C137 C146 C145 118.0(18) . . ? C137 C146 C147 117.1(17) . . ? C145 C146 C147 124.6(16) . . ? C32 C31 C30 119.4(16) . . ? C173 C174 C175 106.9(16) . . ? C37 C38 C33 121.3(17) . . ? C90A C89 C88 121(2) . . ? C143 C144 C145 120(2) . . ? C36 C35 C34 119.9(18) . . ? C112 C111 C110 119(2) . . ? C155 C154 C153 119.9(19) . . ? C85 C80 C79 123.6(16) . . ? C85 C80 C81 117.4(18) . . ? C79 C80 C81 119.1(19) . . ? C139 C138 C137 119.9(19) . . ? C198 C197 C196 119(2) . . ? N2 C9 C10 126.0(17) . . ? N2 C9 C8 110.1(14) . . ? C10 C9 C8 123.8(16) . . ? C39 C44 C43 118(2) . . ? C151 C150 C149 125(3) . . ? C150 C149 C148 120(2) . . ? C129 C128 C133 118.9(18) . . ? C129 C128 C127 121.6(19) . . ? C133 C128 C127 119.4(17) . . ? C153 C152 C151 123(2) . . ? C44 C39 C40 120.1(18) . . ? C44 C39 C20 120.7(17) . . ? C40 C39 C20 119.2(17) . . ? C95 C94 C93 121.8(19) . . ? C146 C145 C140 118.5(18) . . ? C146 C145 C144 121.6(19) . . ? C140 C145 C144 119.9(19) . . ? C149 C148 C147 123.7(19) . . ? C149 C148 C153 118.1(19) . . ? C147 C148 C153 118.2(18) . . ? C121 C120 C125 116(3) . . ? C121 C120 C119 124(3) . . ? C125 C120 C119 119.7(19) . . ? C115 C114 C113 120.4(19) . . ? C183 C188 C187 122.4(18) . . ? C109 C110 C111 121(2) . . ? C199 C198 C197 121.5(18) . . ? C199 C198 Cl8 120.1(19) . . ? C197 C198 Cl8 118.4(17) . . ? C170 C171 C172 123.5(18) . . ? C170 C171 C18B 140(2) . . ? C172 C171 C18B 96(2) . . ? C170 C171 C18A 91.9(19) . . ? C172 C171 C18A 145(2) . . ? C18B C171 C18A 49(2) . . ? C39 C40 C41 119(2) . . ? C144 C143 C142 121(2) . . ? C82 C81 C80 120(2) . . ? C132 C133 C134 120.7(19) . . ? C132 C133 C128 119.7(18) . . ? C134 C133 C128 119.5(18) . . ? C114 C113 C108 118.9(18) . . ? C114 C113 C112 120.8(19) . . ? C108 C113 C112 120.4(19) . . ? C180 C181 C182 119.4(18) . . ? C185 C184 C183 119.1(17) . . ? C177 C182 C181 122.8(17) . . ? C179 C178 C177 124.2(19) . . ? C116 C107 C108 119.5(17) . . ? C116 C107 C106 116.6(16) . . ? C108 C107 C106 123.8(16) . . ? C186 C185 C184 122.4(19) . . ? C118 C119 C120 119(2) . . ? C181 C180 C179 120.9(19) . . ? C181 C180 Cl5 121.9(16) . . ? C179 C180 Cl5 117.2(16) . . ? C178 C179 C180 116.8(19) . . ? C89 C90A C91 119(2) . . ? C129 C130 C131 122(2) . . ? C123 C124 C125 118(3) . . ? C142 C141 C140 121(3) . . ? C92A C91 C90A 124(2) . . ? C122 C121 C120 126(3) . . ? C141 C142 C143 122(3) . . ? C91 C92A C93 118(3) . . ? C132 C131 C130 121(2) . . ? C121 C122 C123 116(2) . . ? C122 C123 C124 124(3) . . ? C19A C18A C23A 120(4) . . ? C19A C18A C171 109(3) . . ? C23A C18A C171 122(3) . . ? C20A C19A C18A 120(4) . . ? C21A C20A C19A 120(4) . . ? C20A C21A C22A 120(4) . . ? C20A C21A Cl7A 114(3) . . ? C22A C21A Cl7A 126(4) . . ? C21A C22A C23A 120(4) . . ? C22A C23A C18A 120(4) . . ? C23B C18B C19B 120(4) . . ? C23B C18B C171 119(3) . . ? C19B C18B C171 118(4) . . ? C18B C19B C20B 120(4) . . ? C21B C20B C19B 120(4) . . ? C20B C21B C22B 120(4) . . ? C20B C21B Cl7B 125(3) . . ? C22B C21B Cl7B 114(3) . . ? C21B C22B C23B 120(4) . . ? C18B C23B C22B 120(4) . . ? C139 C140 C145 121(2) . . ? C139 C140 C141 122(2) . . ? C145 C140 C141 117(2) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 60.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.586 _refine_diff_density_min -7.740 _refine_diff_density_rms 0.224 _database_code_depnum_ccdc_archive 'CCDC 950174'