#------------------------------------------------------------------------------ #$Date: 2020-02-19 03:58:31 +0200 (Wed, 19 Feb 2020) $ #$Revision: 248269 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557332.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557332 loop_ _publ_author_name 'Payne, Daniel T.' 'Webre, Whitney A.' 'Gobeze, Habtom B.' 'Seetharaman, Sairaman' 'Matsushita, Yoshitaka' 'Karr, Paul A.' 'Chahal, Mandeep K.' 'Labuta, Jan' 'Jevasuwan, Wipakorn' 'Fukata, Naoki' 'Fossey, John S.' 'Ariga, Katsuhiko' 'D'Souza, Francis' 'Hill, Jonathan P.' _publ_section_title ; Nanomolecular singlet oxygen photosensitizers based on hemiquinonoid-resorcinarenes, the fuchsonarenes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC00651C _journal_year 2020 _chemical_formula_sum 'C112.95 H130.95 Cl15.56 O28' _chemical_formula_weight 2488.20 _chemical_name_common rcct-3 _space_group_crystal_system triclinic _space_group_IT_number 1 _space_group_name_Hall 'P 1' _space_group_name_H-M_alt 'P 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2019-06-18 deposited with the CCDC. 2020-02-12 downloaded from the CCDC. ; _cell_angle_alpha 69.752(4) _cell_angle_beta 70.947(4) _cell_angle_gamma 76.995(3) _cell_formula_units_Z 1 _cell_length_a 14.334(2) _cell_length_b 15.534(2) _cell_length_c 16.891(2) _cell_measurement_reflns_used 6240 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 20.11 _cell_measurement_theta_min 2.21 _cell_volume 3308.6(7) _computing_cell_refinement 'CrystalClear (Rigaku, 1997--2002)' _computing_data_collection 'CrystalClear (Rigaku, 1997--2002)' _computing_data_reduction 'CrystalClear (Rigaku, 1997--2002)' _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT (Sheldrick, 2014)' _diffrn_ambient_temperature 113(2) _diffrn_measured_fraction_theta_full 0.948 _diffrn_measured_fraction_theta_max 0.948 _diffrn_measurement_device ; Rigaku AFC11 Saturn724+ (4x4 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_radiation_detector CCD _diffrn_radiation_monochromator Confocal _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0197 _diffrn_reflns_av_unetI/netI 0.0460 _diffrn_reflns_Laue_measured_fraction_full 0.948 _diffrn_reflns_Laue_measured_fraction_max 0.948 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 10352 _diffrn_reflns_point_group_measured_fraction_full 0.948 _diffrn_reflns_point_group_measured_fraction_max 0.948 _diffrn_reflns_theta_full 20.112 _diffrn_reflns_theta_max 20.112 _diffrn_reflns_theta_min 1.934 _exptl_absorpt_coefficient_mu 0.388 _exptl_absorpt_correction_T_max 0.9770 _exptl_absorpt_correction_T_min 0.9231 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrystalClear (Rigaku, 1997--2002) ; _exptl_crystal_colour White _exptl_crystal_density_diffrn 1.249 _exptl_crystal_description Block _exptl_crystal_F_000 1297 _exptl_crystal_size_max 0.171 _exptl_crystal_size_mid 0.171 _exptl_crystal_size_min 0.096 _refine_diff_density_max 1.637 _refine_diff_density_min -0.516 _refine_diff_density_rms 0.138 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.4(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.636 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1248 _refine_ls_number_reflns 8228 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.636 _refine_ls_R_factor_all 0.1410 _refine_ls_R_factor_gt 0.1284 _refine_ls_shift/su_max 2.862 _refine_ls_shift/su_mean 0.021 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3328 _refine_ls_wR_factor_ref 0.3532 _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_full 0.948 _reflns_Friedel_fraction_max 0.948 _reflns_number_gt 7053 _reflns_number_total 8228 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00651c2.cif _cod_data_source_block jon201808c@113k4_0m _cod_original_cell_volume 3308.6(8) _cod_database_code 1557332 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.937 _shelx_estimated_absorpt_t_max 0.964 _shelx_res_file ; TITL shelxt_b.res in P1 jon201808c@113k4_0m.res created by SHELXL-2018/1 at 17:01:49 on 13-Oct-2018 CELL 0.71073 14.3341 15.5340 16.8909 69.752 70.947 76.995 ZERR 1.00 0.0020 0.0022 0.0023 0.004 0.004 0.003 LATT -1 SFAC C O Cl H UNIT 112.951 28 15.5618 130.951 MERG 2 FMAP 2 PLAN 500 BOND $H LIST 6 L.S. 200 acta size 0.171 0.171 0.096 same C5Cl Cl13 Cl14 cl15 same C5Cl Cl0a Cl0b cl0c eadp Cl13 Cl0A eadp Cl14 Cl0b eadp Cl15 cl0c TEMP -160.00 omit -1 0 -2 omit 0 1 0 omit 1 1 1 omit -1 -1 -1 omit -1 1 0 omit 1 -1 0 omit 0 1 1 omit -2 -1 -1 omit -1 0 0 omit -1 0 -1 omit 1 0 1 omit 0 0 -1 omit 1 0 0 omit -1 4 0 omit 1 -4 0 omit 4 3 -1 twin rem SWAT 40.088551 21.5771 WGHT 0.200000 BASF 0.36994 FVAR 0.09425 0.87468 0.80163 0.76293 0.82988 0.72603 0.52765 FVAR 0.34755 0.96012 0.43530 0.83968 0.54079 0.59171 0.76643 FVAR 0.29656 0.46184 0.90000 0.90000 0.90000 1.10050 0.38553 FVAR 0.67697 0.06356 0.82161 0.70152 0.96742 0.90000 0.90000 FVAR 0.90000 0.90000 0.90000 0.90000 0.90000 0.90000 0.90000 FVAR 0.90000 0.90000 0.90000 0.96000 0.90000 0.90000 0.90000 C0 1 0.715433 0.110180 0.308164 11.00000 0.03951 AFIX 43 H0 4 0.663127 0.130519 0.351974 11.00000 -1.20000 AFIX 0 C00T 1 0.619279 0.031242 0.623753 11.00000 0.02630 C00Z 1 0.905672 0.246750 0.482113 11.00000 0.02429 0.03105 = 0.04355 -0.02789 -0.00817 -0.00393 C01B 1 0.475950 0.351307 0.587962 11.00000 0.01984 C01C 1 0.629621 0.629871 0.407190 11.00000 0.03519 C01D 1 0.634213 -0.249603 0.621862 11.00000 0.03876 C01E 1 0.682696 0.076573 0.543570 11.00000 0.02063 AFIX 43 H01E 4 0.677038 0.142212 0.524545 11.00000 -1.20000 AFIX 0 C01F 1 0.954758 0.443808 0.428881 11.00000 0.02568 0.03517 = 0.07317 -0.02289 0.00843 -0.00821 C01G 1 0.866911 0.326693 0.439875 11.00000 0.03421 C01H 1 1.043386 0.205763 0.539540 11.00000 0.03406 C01I 1 0.949535 -0.004848 0.122452 11.00000 0.03591 C01J 1 0.694978 0.115485 0.233233 11.00000 0.04511 0.02496 = 0.01684 -0.00476 0.01470 -0.00688 C01K 1 0.734220 0.353400 0.776969 11.00000 0.04245 C01L 1 0.818135 0.335157 0.376800 11.00000 0.04150 0.02817 = 0.00871 -0.00794 0.00087 -0.00623 C01N 1 0.865980 0.037164 0.187337 11.00000 0.13907 0.02825 = 0.01880 -0.00987 -0.00936 -0.02030 C01O 1 0.804719 0.322820 0.697535 11.00000 0.04198 0.05368 = 0.12188 -0.05342 -0.03574 0.01292 AFIX 137 H01A 4 0.795159 0.260010 0.703885 11.00000 -1.50000 H01B 4 0.873838 0.323754 0.694834 11.00000 -1.50000 H01C 4 0.789879 0.365298 0.643500 11.00000 -1.50000 AFIX 0 C01P 1 0.512028 0.268354 0.633234 11.00000 0.02360 AFIX 43 H01P 4 0.542568 0.267842 0.675590 11.00000 -1.20000 AFIX 0 C01Q 1 0.610411 -0.124939 0.800919 11.00000 0.07287 0.04532 = 0.04808 -0.00266 -0.00506 -0.02391 C01S 1 0.487655 0.441410 0.597914 11.00000 0.03386 AFIX 13 H01S 4 0.422534 0.481890 0.598874 11.00000 -1.20000 AFIX 0 C01T 1 0.462115 0.186034 0.561956 11.00000 0.02233 0.02435 = 0.03463 -0.01106 0.00601 -0.00940 C01U 1 0.807071 0.255485 0.364567 11.00000 0.02970 AFIX 43 H01U 4 0.774194 0.259617 0.322571 11.00000 -1.20000 AFIX 0 C01V 1 0.909603 -0.167129 0.486045 11.00000 0.06349 0.03519 = 0.03818 -0.01848 -0.00904 -0.00005 C01W 1 0.261386 -0.095570 0.830485 11.00000 0.06850 C01X 1 0.649328 -0.349208 0.653920 11.00000 0.05216 AFIX 137 H01D 4 0.711465 -0.372697 0.617228 11.00000 -1.50000 H01F 4 0.593585 -0.374255 0.651729 11.00000 -1.50000 H01G 4 0.653206 -0.368356 0.714588 11.00000 -1.50000 AFIX 0 C01Y 1 0.442507 0.471068 0.742017 11.00000 0.04861 0.03864 = 0.01581 -0.00845 -0.01147 0.00873 AFIX 43 H01Y 4 0.378607 0.495542 0.732859 11.00000 -1.20000 AFIX 0 C01Z 1 0.709584 0.451194 0.085030 11.00000 0.05123 C02A 1 0.521720 0.513452 0.148358 11.00000 0.08717 0.03694 = 0.07587 -0.02097 -0.00702 -0.02257 C02B 1 0.630144 0.476135 0.157355 11.00000 0.06186 0.03830 = 0.04035 -0.00905 -0.01315 -0.01322 C02C 1 0.754223 0.026089 0.491306 11.00000 0.02069 C02D 1 0.416883 0.681668 0.527291 11.00000 0.04752 C02E 1 0.808748 0.076627 0.324997 11.00000 0.04041 0.03540 = 0.02484 -0.01798 -0.00026 -0.00887 C02F 1 0.555495 0.430151 0.828555 11.00000 0.03738 C02G 1 0.782431 0.431649 0.321402 11.00000 0.05611 0.04320 = 0.03704 -0.01441 -0.00785 -0.01792 AFIX 13 H02G 4 0.841767 0.465773 0.298415 11.00000 -1.20000 AFIX 0 C02H 1 0.689083 0.763225 0.391137 11.00000 0.04072 0.02720 = 0.02895 0.00206 -0.03012 0.00228 C02I 1 0.306016 0.485228 0.501571 11.00000 0.08268 0.05503 = 0.03583 0.01292 -0.03701 -0.02874 C02K 1 0.458707 0.470235 0.817217 11.00000 0.03008 C02L 1 0.882851 0.040715 0.263255 11.00000 0.03126 0.02022 = 0.05313 -0.01748 0.00521 -0.01284 AFIX 43 H02L 4 0.946755 0.017942 0.272904 11.00000 -1.20000 AFIX 0 C02M 1 0.259249 -0.182676 0.909586 11.00000 0.10407 0.08466 = 0.05620 -0.04422 -0.00549 -0.02725 AFIX 137 H02A 4 0.327479 -0.208916 0.912133 11.00000 -1.50000 H02B 4 0.226709 -0.228308 0.903544 11.00000 -1.50000 H02C 4 0.222196 -0.166400 0.963570 11.00000 -1.50000 AFIX 0 C02N 1 0.417229 0.581667 0.905389 11.00000 0.07727 0.07453 = 0.04384 -0.02730 -0.01372 -0.02054 AFIX 137 H02D 4 0.472799 0.552674 0.931399 11.00000 -1.50000 H02E 4 0.364006 0.609980 0.945913 11.00000 -1.50000 H02F 4 0.440195 0.629358 0.850053 11.00000 -1.50000 AFIX 0 C02O 1 0.263839 0.320309 0.372475 11.00000 0.03417 0.07267 = 0.05132 -0.03179 0.00015 0.00129 AFIX 93 H02H 4 0.198034 0.342629 0.367380 11.00000 -1.20000 H02I 4 0.314143 0.304216 0.325141 11.00000 -1.20000 AFIX 0 C02Q 1 0.699557 -0.114004 0.596867 11.00000 0.03004 C02R 1 0.722242 0.267185 0.861215 11.00000 0.06359 AFIX 137 H02J 4 0.696975 0.219192 0.851418 11.00000 -1.50000 H02K 4 0.675303 0.285766 0.911248 11.00000 -1.50000 H02M 4 0.786983 0.242868 0.873480 11.00000 -1.50000 AFIX 0 C02S 1 0.549463 -0.176056 0.884140 11.00000 0.12546 0.05437 = 0.03046 0.02068 -0.01481 -0.03503 AFIX 137 H02N 4 0.480410 -0.166275 0.881579 11.00000 -1.50000 H02O 4 0.552502 -0.154271 0.931095 11.00000 -1.50000 H02P 4 0.574333 -0.242129 0.895924 11.00000 -1.50000 AFIX 0 C02T 1 0.843359 0.167972 0.412863 11.00000 0.05215 0.05216 = 0.03252 -0.02086 0.01301 -0.00941 C02U 1 0.299325 -0.134057 0.756012 11.00000 0.06858 AFIX 137 H02Q 4 0.280739 -0.089024 0.704630 11.00000 -1.50000 H02R 4 0.270550 -0.191114 0.771069 11.00000 -1.50000 H02S 4 0.371964 -0.147677 0.742713 11.00000 -1.50000 AFIX 0 C02V 1 0.454802 0.082094 0.832519 11.00000 0.05415 AFIX 43 H02V 4 0.502846 0.113349 0.835495 11.00000 -1.20000 AFIX 0 C02W 1 0.654574 0.466208 0.234616 11.00000 0.08304 0.04155 = 0.02228 -0.00525 -0.00117 -0.02898 AFIX 43 H02W 4 0.604900 0.479544 0.283618 11.00000 -1.20000 AFIX 0 C02X 1 0.787461 0.427877 0.784308 11.00000 0.04098 0.05258 = 0.08196 -0.04355 -0.01611 0.00653 AFIX 137 H02T 4 0.803472 0.475445 0.727536 11.00000 -1.50000 H02U 4 0.848871 0.397808 0.801149 11.00000 -1.50000 H02X 4 0.743075 0.456588 0.828791 11.00000 -1.50000 AFIX 0 C02Y 1 0.372817 0.058502 0.901923 11.00000 0.05261 C02Z 1 0.421499 0.271827 0.513380 11.00000 0.02720 0.05161 = 0.01345 -0.01042 0.00980 0.00252 C03A 1 0.965079 -0.223897 0.422026 11.00000 0.06416 0.03396 = 0.05757 -0.01613 -0.00582 -0.00561 AFIX 137 H03A 4 0.950907 -0.192206 0.365191 11.00000 -1.50000 H03B 4 0.942896 -0.285298 0.445550 11.00000 -1.50000 H03C 4 1.036806 -0.230385 0.414519 11.00000 -1.50000 AFIX 0 C03B 1 0.350147 0.431016 0.976947 11.00000 0.05632 0.07465 = 0.03058 -0.02033 0.02090 -0.01636 AFIX 137 H03D 4 0.343377 0.374329 0.967247 11.00000 -1.50000 H03E 4 0.287178 0.452535 1.014137 11.00000 -1.50000 H03F 4 0.402990 0.418337 1.005930 11.00000 -1.50000 AFIX 0 C03C 1 0.286869 0.311057 0.450375 11.00000 0.06788 0.04340 = 0.05218 -0.01186 -0.01526 -0.03227 C03E 1 0.915202 -0.088575 0.116004 11.00000 0.08105 AFIX 137 H03G 4 0.853874 -0.068735 0.097249 11.00000 -1.50000 H03H 4 0.902750 -0.135435 0.173479 11.00000 -1.50000 H03I 4 0.967110 -0.114891 0.073176 11.00000 -1.50000 AFIX 0 C03G 1 0.639247 0.443065 0.458082 11.00000 0.03837 AFIX 43 H03J 4 0.643544 0.377499 0.477285 11.00000 -1.20000 AFIX 0 C03I 1 0.599702 0.227594 0.129152 11.00000 0.06183 0.08012 = 0.06741 0.00038 -0.01748 -0.00211 AFIX 137 H03K 4 0.537313 0.234955 0.114063 11.00000 -1.50000 H03L 4 0.655538 0.210048 0.083179 11.00000 -1.50000 H03M 4 0.608338 0.286131 0.134182 11.00000 -1.50000 AFIX 0 C03J 1 0.428180 0.354848 0.530282 11.00000 0.04915 0.02260 = 0.03084 -0.00877 -0.00818 0.00302 C03K 1 1.072771 0.190147 0.620306 11.00000 0.07884 0.08762 = 0.02873 0.01300 -0.02987 -0.03448 AFIX 137 H03N 4 1.136034 0.149417 0.618350 11.00000 -1.50000 H03O 4 1.021286 0.161197 0.671641 11.00000 -1.50000 H03P 4 1.080421 0.249502 0.624322 11.00000 -1.50000 AFIX 0 C03L 1 0.596606 0.155695 0.212473 11.00000 0.05726 0.04618 = 0.03217 -0.01227 -0.01565 -0.00870 C03M 1 0.260122 0.554496 0.435628 11.00000 0.05780 AFIX 93 H03Q 4 0.199483 0.591526 0.453652 11.00000 -1.20000 H03R 4 0.291106 0.562226 0.374994 11.00000 -1.20000 AFIX 0 C03O 1 0.980600 0.068666 0.038901 11.00000 0.12405 0.09903 = 0.04979 -0.01069 -0.04698 -0.00380 AFIX 137 H03S 4 1.019882 0.040320 -0.007344 11.00000 -1.50000 H03T 4 1.020970 0.107178 0.046145 11.00000 -1.50000 H03U 4 0.921488 0.107105 0.022662 11.00000 -1.50000 AFIX 0 C03 1 0.405250 0.000170 0.757747 11.00000 0.04465 0.03153 = 0.05995 -0.01243 0.01182 -0.01046 AFIX 43 H03 4 0.418527 -0.020171 0.707731 11.00000 -1.20000 AFIX 0 C03Q 1 0.464760 0.058130 0.756908 11.00000 0.04058 C03R 1 0.880272 0.052555 0.613242 11.00000 0.07930 0.03237 = 0.02273 0.01216 -0.01236 -0.03190 C03S 1 0.322070 -0.031330 0.833070 11.00000 0.07916 0.01709 = 0.05853 -0.01689 -0.03125 -0.00591 C03T 1 0.282939 0.553677 0.854657 11.00000 0.02560 0.07698 = 0.08311 -0.07211 0.00663 0.00393 AFIX 137 H03W 4 0.301097 0.604175 0.800460 11.00000 -1.50000 H03X 4 0.232767 0.578445 0.899496 11.00000 -1.50000 H03Y 4 0.255765 0.507963 0.843298 11.00000 -1.50000 AFIX 0 C03U 1 0.947207 0.520303 0.466673 11.00000 0.05274 AFIX 137 H03Z 4 1.010861 0.545422 0.444179 11.00000 -1.50000 H034 4 0.931093 0.496017 0.530747 11.00000 -1.50000 H035 4 0.894737 0.569413 0.449764 11.00000 -1.50000 AFIX 0 C03V 1 0.610740 0.399790 0.689122 11.00000 0.05470 0.02264 = 0.05577 -0.00261 -0.02507 -0.00705 AFIX 43 H03V 4 0.660455 0.375591 0.646344 11.00000 -1.20000 AFIX 0 C03W 1 0.671279 0.868282 0.354992 11.00000 0.04418 0.03610 = 0.04564 -0.01963 -0.00087 -0.00101 AFIX 137 H013 4 0.648921 0.885031 0.301991 11.00000 -1.50000 H014 4 0.733300 0.893989 0.340601 11.00000 -1.50000 H015 4 0.620176 0.893335 0.399157 11.00000 -1.50000 AFIX 0 C03X 1 0.720481 0.666627 0.207959 11.00000 0.06427 C03Y 1 0.756496 0.435389 0.238059 11.00000 0.04076 C04G 1 0.796119 0.697866 0.120113 11.00000 0.11604 0.10684 = 0.04134 0.00567 0.00490 -0.02981 AFIX 137 H04E 4 0.763169 0.717495 0.073054 11.00000 -1.50000 H04F 4 0.848599 0.646501 0.111850 11.00000 -1.50000 H04G 4 0.825459 0.749785 0.118678 11.00000 -1.50000 AFIX 0 C04J 1 0.925532 -0.032056 0.654289 11.00000 0.12039 0.04415 = 0.06550 0.00067 -0.02309 -0.04686 AFIX 137 H04H 4 0.991864 -0.045125 0.616414 11.00000 -1.50000 H04I 4 0.885264 -0.080537 0.665657 11.00000 -1.50000 H04J 4 0.931577 -0.030531 0.709917 11.00000 -1.50000 AFIX 0 C04N 1 0.531117 0.612357 0.073360 11.00000 0.09430 AFIX 137 H04N 4 0.562510 0.602419 0.015738 11.00000 -1.50000 H04O 4 0.571843 0.647613 0.084362 11.00000 -1.50000 H04P 4 0.464691 0.646945 0.074555 11.00000 -1.50000 AFIX 0 C04O 1 0.252202 0.148532 1.005266 11.00000 0.15796 0.05962 = 0.05739 -0.03752 0.01914 -0.01244 AFIX 137 H04Q 4 0.240541 0.194868 0.951620 11.00000 -1.50000 H04R 4 0.246921 0.179443 1.048519 11.00000 -1.50000 H04S 4 0.202443 0.105400 1.029215 11.00000 -1.50000 AFIX 0 C015 1 0.891142 0.164902 0.476697 11.00000 0.03031 C016 1 0.469229 0.463660 0.129023 11.00000 0.07627 0.05318 = 0.02143 -0.01669 -0.02392 -0.00436 AFIX 137 H01H 4 0.507958 0.448244 0.074944 11.00000 -1.20000 H01I 4 0.405979 0.500468 0.121017 11.00000 -1.20000 H010 4 0.456113 0.406567 0.177245 11.00000 -1.20000 AFIX 0 C017 1 0.516177 0.437272 0.676873 11.00000 0.03205 0.02007 = 0.03287 -0.01146 -0.00160 -0.00710 C018 1 0.629882 -0.063270 0.650662 11.00000 0.03998 C019 1 0.769374 0.073959 0.174951 11.00000 0.05237 0.04569 = 0.02766 -0.00884 -0.01463 -0.01322 C020 1 0.546040 0.093801 0.676694 11.00000 0.03597 AFIX 13 H020 4 0.590905 0.110534 0.702185 11.00000 -1.20000 AFIX 0 C021 1 0.758909 -0.069601 0.517466 11.00000 0.03223 0.02456 = 0.02367 -0.01014 -0.00753 0.01107 C022 1 0.827017 0.075069 0.408588 11.00000 0.01929 AFIX 13 H022 4 0.892220 0.035238 0.409743 11.00000 -1.20000 AFIX 0 C023 1 0.565115 0.583043 0.484927 11.00000 0.06325 0.02669 = 0.03744 -0.00621 -0.02824 -0.02062 C024 1 0.311337 0.002520 0.901820 11.00000 0.05620 C025 1 0.509846 0.184481 0.625353 11.00000 0.02533 0.03687 = 0.02715 -0.00394 0.00761 0.00097 C026 1 0.568727 0.490470 0.508711 11.00000 0.03980 C027 1 0.803580 0.421100 0.089903 11.00000 0.05399 C028 1 0.355407 0.730565 0.590879 11.00000 0.05998 0.04414 = 0.07744 -0.02007 -0.00499 -0.00780 AFIX 137 H02Y 4 0.396010 0.768319 0.598859 11.00000 -1.50000 H02Z 4 0.329056 0.685465 0.647136 11.00000 -1.50000 H019 4 0.300092 0.770572 0.569117 11.00000 -1.50000 AFIX 0 C029 1 0.631457 0.398444 0.766999 11.00000 0.04692 0.01282 = 0.08506 0.00819 -0.03786 -0.00175 C030 1 0.461984 0.536866 0.233233 11.00000 0.05136 AFIX 137 H01J 4 0.488255 0.587791 0.237271 11.00000 -1.50000 H01K 4 0.467475 0.482414 0.283565 11.00000 -1.50000 H01L 4 0.391955 0.555395 0.233238 11.00000 -1.50000 AFIX 0 C031 1 0.538364 0.076390 0.215793 11.00000 0.05157 0.07885 = 0.04116 -0.00108 -0.01153 -0.03295 AFIX 137 H01M 4 0.474012 0.104469 0.203927 11.00000 -1.50000 H01N 4 0.527588 0.030860 0.274042 11.00000 -1.50000 H01O 4 0.578109 0.045665 0.171427 11.00000 -1.50000 AFIX 0 C032 1 0.408735 -0.004852 0.509911 11.00000 0.05466 AFIX 137 H01Q 4 0.345731 -0.025251 0.517198 11.00000 -1.50000 H01R 4 0.449570 -0.055804 0.541732 11.00000 -1.50000 H01T 4 0.444377 0.013959 0.447486 11.00000 -1.50000 AFIX 0 C033 1 0.886803 0.386985 0.019362 11.00000 0.07843 C034 1 0.148082 -0.054781 0.836953 11.00000 0.10698 AFIX 137 H01V 4 0.140182 -0.022406 0.777940 11.00000 -1.50000 H01W 4 0.127283 -0.011374 0.871832 11.00000 -1.50000 H01X 4 0.106835 -0.105381 0.865082 11.00000 -1.50000 AFIX 0 C035 1 0.865205 0.315478 -0.001281 11.00000 0.09404 0.06481 = 0.07515 -0.02097 0.01435 -0.02732 AFIX 137 H01Z 4 0.918943 0.301498 -0.050371 11.00000 -1.20000 H011 4 0.802498 0.334409 -0.017810 11.00000 -1.20000 H012 4 0.858995 0.260274 0.049833 11.00000 -1.20000 AFIX 0 C036 1 0.354844 0.096037 0.984405 11.00000 0.06494 C037 1 0.694400 0.581872 0.356688 11.00000 0.03273 C038 1 1.043435 -0.044873 0.153605 11.00000 0.12564 0.06541 = 0.03479 -0.02143 -0.01717 -0.00323 AFIX 137 H023 4 1.093310 -0.072482 0.110641 11.00000 -1.50000 H024 4 1.027161 -0.092400 0.210374 11.00000 -1.50000 H025 4 1.070061 0.004589 0.159783 11.00000 -1.50000 AFIX 0 C039 1 0.829447 0.413766 0.172405 11.00000 0.04125 AFIX 43 H039 4 0.895660 0.394341 0.177170 11.00000 -1.20000 AFIX 0 C041 1 0.434593 0.152265 0.972539 11.00000 0.06332 AFIX 137 H04U 4 0.426536 0.212415 0.928874 11.00000 -1.20000 H04V 4 0.500311 0.119186 0.952494 11.00000 -1.20000 H04W 4 0.428594 0.161619 1.028563 11.00000 -1.20000 AFIX 0 C042 1 0.905487 0.482196 -0.067422 11.00000 0.08096 AFIX 137 H04Z 4 0.856158 0.492493 -0.099583 11.00000 -1.50000 H04X 4 0.972500 0.473774 -0.106169 11.00000 -1.50000 H04Y 4 0.898690 0.535791 -0.047077 11.00000 -1.50000 AFIX 0 C043 1 0.367139 0.011006 1.065497 11.00000 0.12267 0.15423 = 0.01265 0.00240 0.00633 -0.00928 AFIX 137 H041 4 0.430476 -0.027304 1.049333 11.00000 -1.50000 H042 4 0.312206 -0.025740 1.084270 11.00000 -1.50000 H043 4 0.366430 0.032852 1.113635 11.00000 -1.50000 AFIX 0 C044 1 0.529376 0.197539 0.285747 11.00000 0.05141 0.12491 = 0.02925 -0.01935 -0.01893 -0.01442 AFIX 137 H028 4 0.568299 0.231606 0.300115 11.00000 -1.50000 H029 4 0.502999 0.147803 0.337995 11.00000 -1.50000 H030 4 0.474117 0.239796 0.265684 11.00000 -1.50000 AFIX 0 C045 1 0.388017 0.075951 0.545768 11.00000 0.05278 C047 1 0.376897 0.506766 0.887545 11.00000 0.07052 0.06410 = 0.05722 -0.03942 -0.00878 -0.00041 C048 1 0.988272 0.359566 0.041546 11.00000 0.08855 AFIX 137 H031 4 1.038503 0.337056 -0.004744 11.00000 -1.50000 H032 4 0.981892 0.310647 0.097664 11.00000 -1.50000 H033 4 1.008558 0.413663 0.045741 11.00000 -1.50000 AFIX 0 C049 1 0.705960 0.484264 0.379589 11.00000 0.03609 C1CL 1 0.187781 0.305936 0.734719 21.00000 0.04195 0.12840 = 0.04207 -0.06198 -0.00039 -0.01572 AFIX 13 H1CL 4 0.223880 0.321206 0.670904 21.00000 -1.20000 AFIX 0 C2CL 1 0.804550 -0.024358 0.867680 31.00000 0.04066 AFIX 13 H2CL 4 0.782160 -0.009497 0.813688 31.00000 -1.20000 AFIX 0 C3CL 1 0.022572 0.701279 0.697924 41.00000 0.05276 AFIX 13 H3CL 4 0.018972 0.755772 0.645242 41.00000 -1.20000 AFIX 0 C4CL 1 0.139256 0.217956 0.262288 51.00000 0.07680 0.07103 = 0.02261 -0.00856 0.01260 -0.00671 AFIX 13 H4CL 4 0.110953 0.220686 0.324011 51.00000 -1.20000 AFIX 0 C5CL 1 0.091876 0.591860 0.198652 141.00000 0.07699 AFIX 13 H5CL 4 0.101150 0.523829 0.228431 141.00000 -1.20000 AFIX 0 C6CL 1 0.434757 0.828705 0.254044 71.00000 0.05661 AFIX 13 H6CL 4 0.462261 0.772611 0.295029 71.00000 2.00000 AFIX 0 C7CL 1 0.170458 0.901816 0.439618 211.00000 0.00799 AFIX 13 H7CL 4 0.130379 0.848830 0.470737 211.00000 0.52406 AFIX 0 O1 2 0.929806 -0.164555 0.546872 11.00000 0.08897 0.05708 = 0.05260 -0.02840 -0.04143 0.00928 O2 2 0.823322 -0.116902 0.461808 11.00000 0.04912 0.03664 = 0.01776 -0.00622 -0.00510 -0.00628 O3 2 0.569535 -0.205907 0.590396 11.00000 0.07533 0.02303 = 0.06013 -0.00601 -0.02609 -0.02151 O4 2 0.708040 -0.211065 0.622404 11.00000 0.03194 O5 2 0.681480 -0.083662 0.792373 11.00000 0.10163 0.11334 = 0.05348 -0.00747 -0.02614 -0.02585 O6 2 0.578324 -0.116092 0.732549 11.00000 0.07286 0.03372 = 0.02323 -0.01418 0.00536 -0.02727 O7 2 0.228849 -0.026327 0.972567 11.00000 0.09591 0.07010 = 0.04610 -0.03267 0.02863 -0.03087 AFIX 147 H7O 4 0.212685 0.008893 1.004321 11.00000 -1.50000 AFIX 0 O8 2 0.303634 0.108025 0.580297 11.00000 0.07748 0.04174 = 0.16033 -0.03229 -0.05456 -0.01256 O9 2 0.465535 0.110382 0.536711 11.00000 0.05495 0.01690 = 0.05535 -0.01638 -0.01688 -0.00415 O10 2 0.228444 0.329556 0.515479 11.00000 0.04777 O11 2 0.382225 0.275239 0.447395 11.00000 0.02879 0.05199 = 0.05168 -0.02148 -0.02484 0.00688 O12 2 0.267715 0.472947 0.581786 11.00000 0.06882 0.06127 = 0.05370 -0.01351 -0.01168 -0.00107 O13 2 0.392214 0.437191 0.471411 11.00000 0.02960 0.03604 = 0.03439 -0.01319 0.00487 -0.00062 O14 2 0.392334 0.671771 0.467117 11.00000 0.06056 0.04431 = 0.09655 -0.00081 -0.02130 0.01640 O15 2 0.502094 0.637108 0.539258 11.00000 0.03951 0.03199 = 0.05260 -0.02731 -0.01327 -0.00149 O16 2 0.753658 0.716114 0.421054 11.00000 0.07578 0.04690 = 0.07172 -0.01015 -0.03017 -0.02658 O17 2 0.619005 0.725496 0.379808 11.00000 0.05042 O18 2 0.756068 0.628147 0.272490 11.00000 0.06651 0.03436 = 0.03340 0.00681 -0.02731 -0.02046 O19 2 0.571584 0.431266 0.903803 11.00000 0.05557 0.06550 = 0.02733 -0.02198 -0.01444 0.00111 AFIX 147 H19O 4 0.626502 0.400137 0.908995 11.00000 -1.50000 AFIX 0 O20 2 1.027379 0.414189 0.382491 11.00000 0.03758 0.05220 = 0.17476 -0.03134 -0.02047 -0.01025 O21 2 0.867390 0.407025 0.457969 11.00000 0.07458 0.02606 = 0.04221 -0.01948 -0.00922 -0.01544 O22 2 1.094170 0.185459 0.474369 11.00000 0.04643 0.06597 = 0.03646 -0.03574 0.01784 -0.01240 O23 2 0.945774 0.241966 0.547585 11.00000 0.04801 0.02757 = 0.04380 -0.01500 -0.00625 -0.00594 O24 2 0.923793 0.080585 0.526942 11.00000 0.05903 0.03054 = 0.02935 -0.00843 -0.01253 -0.00380 O25 2 0.810743 0.100574 0.647626 11.00000 0.07334 0.07973 = 0.03813 -0.01944 0.00083 -0.02975 O26 2 0.629895 0.681684 0.216598 11.00000 0.14102 0.07967 = 0.04198 -0.01196 -0.03851 -0.03332 O27 2 0.690436 0.461820 0.008519 11.00000 0.07317 0.08191 = 0.03419 -0.02078 -0.02991 0.01005 AFIX 147 H27O 4 0.630959 0.484838 0.011182 11.00000 -1.50000 AFIX 0 O28 2 0.750736 0.073736 0.100133 11.00000 0.08008 0.11468 = 0.04430 -0.05149 -0.02178 0.00296 AFIX 147 H28O 4 0.797155 0.040466 0.074779 11.00000 -1.50000 AFIX 0 CL1 3 0.247757 0.349875 0.785087 21.00000 0.11352 0.08696 = 0.05257 -0.00504 -0.03201 -0.05465 CL2 3 0.197792 0.189334 0.776004 21.00000 0.21009 0.06129 = 0.13733 -0.04985 -0.11961 0.02280 CL3 3 0.066778 0.358475 0.743629 21.00000 0.06132 0.12999 = 0.12263 -0.08757 -0.02555 0.02399 CL4 3 0.860001 -0.142101 0.901251 31.00000 0.10077 0.07075 = 0.05969 -0.00616 -0.01099 -0.02304 CL5 3 0.894189 0.048007 0.854653 31.00000 0.10101 0.07560 = 0.07528 -0.03137 -0.03468 -0.01936 CL6 3 0.703490 -0.009332 0.961449 31.00000 0.08119 0.18005 = 0.06409 -0.06618 -0.00243 -0.02946 CL7 3 0.075314 0.737134 0.758917 41.00000 0.12808 0.11879 = 0.11947 -0.07492 -0.06229 0.04713 CL8 3 0.106224 0.614887 0.656415 41.00000 0.11523 0.07016 = 0.10732 -0.04598 -0.04883 0.01634 CL9 3 -0.095152 0.677249 0.745798 41.00000 0.09728 0.14317 = 0.10241 0.05257 -0.02766 -0.03863 CL10 3 0.059312 0.176755 0.237894 51.00000 0.03965 0.13918 = 0.04155 -0.02289 0.00399 -0.02100 CL11 3 0.154842 0.330191 0.193213 51.00000 0.20775 0.11353 = 0.09709 -0.00696 -0.08593 -0.07465 CL12 3 0.256948 0.154050 0.253140 51.00000 0.05893 0.17706 = 0.13936 -0.10670 -0.01364 -0.00698 CL16 3 0.390893 0.899031 0.317346 61.00000 0.15380 0.10318 = 0.17133 0.03693 -0.08846 -0.08250 CL17 3 0.558129 0.865656 0.163104 71.00000 0.14979 0.22564 = 0.17691 -0.08996 -0.01751 0.01086 CL18 3 0.375117 0.782403 0.217667 81.00000 0.13131 Part 1 CL19 3 0.164275 0.938915 0.507577 211.00000 0.12132 CL20 3 0.223552 0.886800 0.352675 211.00000 0.26544 CL21 3 0.122120 0.961876 0.356469 211.00000 0.13360 Part 2 Part 0 PART 1 CL13 3 -0.015594 0.632815 0.237794 111.00000 0.18339 0.15628 = 0.08046 -0.02072 -0.00684 0.07473 CL14 3 0.160121 0.613080 0.104447 121.00000 0.13388 0.32577 = 0.11681 -0.08912 0.01050 -0.00802 CL15 3 0.155758 0.663324 0.254703 131.00000 0.10780 0.14079 = 0.13903 -0.03420 -0.03102 -0.02056 PART 2 CL0A 3 0.109632 0.744111 0.154900 -111.00000 0.18339 0.15628 = 0.08046 -0.02072 -0.00684 0.07473 CL0B 3 0.216209 0.585096 0.168525 -121.00000 0.13388 0.32577 = 0.11681 -0.08912 0.01050 -0.00802 CL0C 3 0.075852 0.575734 0.094889 -131.00000 0.10780 0.14079 = 0.13903 -0.03420 -0.03102 -0.02056 PART 0 HKLF 4 REM shelxt_b.res in P1 REM R1 = 0.1284 for 7053 Fo > 4sig(Fo) and 0.1410 for all 8228 data REM 1248 parameters refined using 3 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.637, deepest hole -0.516, 1-sigma level 0.138 Q1 1 0.2408 0.8432 0.2763 11.00000 0.05 1.64 Q2 1 0.2574 0.2761 0.1903 11.00000 0.05 1.41 Q3 1 0.2650 0.0684 0.3551 11.00000 0.05 1.37 Q4 1 0.0805 0.4073 0.1889 11.00000 0.05 1.37 Q5 1 0.0877 0.6674 0.7324 11.00000 0.05 1.24 Q6 1 0.0679 0.2385 0.8121 11.00000 0.05 1.09 Q7 1 0.4539 0.6604 0.1010 11.00000 0.05 1.06 Q8 1 0.2489 0.1066 0.8182 11.00000 0.05 1.03 Q9 1 0.0559 0.4480 0.6573 11.00000 0.05 0.98 Q10 1 -0.0424 0.6046 0.6692 11.00000 0.05 0.97 Q11 1 0.0985 0.3180 0.2533 11.00000 0.05 0.87 Q12 1 0.2636 0.3378 0.7647 11.00000 0.05 0.84 Q13 1 0.1605 0.9597 0.4296 11.00000 0.05 0.82 Q14 1 0.2450 0.2857 0.7828 11.00000 0.05 0.75 Q15 1 0.7981 -0.0903 0.9350 11.00000 0.05 0.75 Q16 1 0.5980 0.5157 0.0606 11.00000 0.05 0.74 Q17 1 -0.0056 0.7192 0.7639 11.00000 0.05 0.74 Q18 1 0.6649 -0.1712 0.7969 11.00000 0.05 0.73 Q19 1 0.0434 0.6938 0.2021 11.00000 0.05 0.68 Q20 1 0.6424 0.5943 0.2224 11.00000 0.05 0.64 Q21 1 0.1769 0.1854 0.8106 11.00000 0.05 0.63 Q22 1 0.0025 0.6595 0.6904 11.00000 0.05 0.62 Q23 1 0.2229 -0.0800 0.7819 11.00000 0.05 0.62 Q24 1 0.1953 0.5579 0.6590 11.00000 0.05 0.62 Q25 1 0.1612 0.5796 0.5609 11.00000 0.05 0.60 Q26 1 0.0613 1.0395 0.4258 11.00000 0.05 0.60 Q27 1 0.6841 -0.1057 1.0219 11.00000 0.05 0.59 Q28 1 0.3560 0.9192 0.3284 11.00000 0.05 0.58 Q29 1 0.2804 -0.1050 0.7260 11.00000 0.05 0.58 Q30 1 1.0357 -0.0390 0.5872 11.00000 0.05 0.56 Q31 1 0.7402 -0.1223 0.5947 11.00000 0.05 0.54 Q32 1 -0.0765 0.6881 0.7503 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Q351 1 0.2633 0.3989 0.4367 11.00000 0.05 0.19 Q352 1 0.5187 0.5609 0.9116 11.00000 0.05 0.19 Q353 1 0.5230 0.1463 1.0392 11.00000 0.05 0.18 Q354 1 0.9241 0.4408 0.4750 11.00000 0.05 0.18 Q355 1 0.8575 -0.3231 0.5238 11.00000 0.05 0.18 Q356 1 0.2190 0.7372 0.1935 11.00000 0.05 0.18 Q357 1 0.4811 0.4493 0.2243 11.00000 0.05 0.18 Q358 1 0.6371 0.0961 0.3890 11.00000 0.05 0.18 Q359 1 0.3124 -0.2428 1.0231 11.00000 0.05 0.18 Q360 1 0.4088 0.1827 0.4315 11.00000 0.05 0.18 Q361 1 1.0248 -0.1766 0.2112 11.00000 0.05 0.18 Q362 1 0.4409 0.5527 0.2289 11.00000 0.05 0.18 Q363 1 0.5971 0.8242 0.3728 11.00000 0.05 0.18 Q364 1 0.7341 0.0347 1.0092 11.00000 0.05 0.18 Q365 1 0.7395 -0.1332 0.6969 11.00000 0.05 0.18 Q366 1 0.3576 0.6405 0.6930 11.00000 0.05 0.18 Q367 1 0.5918 0.5278 0.9149 11.00000 0.05 0.18 Q368 1 0.2772 0.5393 1.0667 11.00000 0.05 0.18 Q369 1 0.4985 0.0372 0.1710 11.00000 0.05 0.18 Q370 1 0.6779 0.3165 0.3826 11.00000 0.05 0.18 Q371 1 0.8154 0.5508 0.5588 11.00000 0.05 0.18 Q372 1 0.5321 0.1419 0.4763 11.00000 0.05 0.18 Q373 1 0.7172 0.8665 0.1015 11.00000 0.05 0.18 Q374 1 0.7808 0.1416 0.2247 11.00000 0.05 0.18 Q375 1 1.0813 0.1379 -0.0290 11.00000 0.05 0.18 Q376 1 0.2582 0.5579 1.0285 11.00000 0.05 0.18 Q377 1 0.0479 0.3193 0.1695 11.00000 0.05 0.18 Q378 1 0.9106 0.2554 0.4219 11.00000 0.05 0.18 Q379 1 0.8373 0.4034 0.6283 11.00000 0.05 0.17 Q380 1 0.3693 0.7247 0.1428 11.00000 0.05 0.17 Q381 1 0.4360 0.2319 0.8768 11.00000 0.05 0.17 Q382 1 0.0953 1.0593 0.2881 11.00000 0.05 0.17 Q383 1 0.4757 0.3019 0.8660 11.00000 0.05 0.17 Q384 1 0.5534 0.3991 0.5266 11.00000 0.05 0.17 Q385 1 0.9463 0.4428 -0.0831 11.00000 0.05 0.17 Q386 1 0.2419 0.2227 0.2808 11.00000 0.05 0.17 Q387 1 1.1278 -0.0018 0.6409 11.00000 0.05 0.17 Q388 1 0.2918 0.1612 1.0805 11.00000 0.05 0.17 Q389 1 0.2597 0.0177 1.1498 11.00000 0.05 0.17 Q390 1 0.5774 0.0614 0.2337 11.00000 0.05 0.17 Q391 1 0.8156 -0.0165 0.4283 11.00000 0.05 0.17 Q392 1 0.5354 0.0420 0.2968 11.00000 0.05 0.17 Q393 1 0.2753 0.7052 0.2085 11.00000 0.05 0.17 Q394 1 0.9838 0.0295 0.6827 11.00000 0.05 0.17 Q395 1 0.0245 0.5827 0.3040 11.00000 0.05 0.17 Q396 1 0.8443 0.8248 0.3224 11.00000 0.05 0.17 Q397 1 0.3041 0.5214 0.1970 11.00000 0.05 0.17 Q398 1 0.7690 0.1267 0.5995 11.00000 0.05 0.17 Q399 1 1.1062 -0.1200 0.6655 11.00000 0.05 0.17 Q400 1 0.5400 0.2439 0.9485 11.00000 0.05 0.17 Q401 1 0.9673 0.3428 0.4801 11.00000 0.05 0.17 Q402 1 0.8404 -0.3008 0.4767 11.00000 0.05 0.17 Q403 1 0.7349 0.0918 0.4177 11.00000 0.05 0.17 Q404 1 0.3768 0.3167 1.1184 11.00000 0.05 0.17 Q405 1 0.5589 0.2042 0.7448 11.00000 0.05 0.17 Q406 1 0.6587 0.1366 0.4715 11.00000 0.05 0.17 Q407 1 0.6014 0.1521 0.7735 11.00000 0.05 0.17 Q408 1 0.9194 0.0489 0.6523 11.00000 0.05 0.17 Q409 1 0.9570 -0.1210 0.2109 11.00000 0.05 0.16 Q410 1 0.7258 0.3601 0.3091 11.00000 0.05 0.16 Q411 1 0.7780 0.3109 -0.0264 11.00000 0.05 0.16 Q412 1 0.0377 0.7383 0.2548 11.00000 0.05 0.16 Q413 1 0.9398 0.0713 0.7060 11.00000 0.05 0.16 Q414 1 0.6334 -0.4224 0.8096 11.00000 0.05 0.16 Q415 1 0.6331 0.8941 0.4678 11.00000 0.05 0.16 Q416 1 0.6693 0.2261 0.4127 11.00000 0.05 0.16 Q417 1 0.4087 0.3650 0.8990 11.00000 0.05 0.16 Q418 1 0.6248 0.2219 0.6149 11.00000 0.05 0.16 Q419 1 1.0981 0.4785 0.4409 11.00000 0.05 0.16 Q420 1 0.2964 0.3829 0.2696 11.00000 0.05 0.16 Q421 1 0.1767 0.3965 0.3872 11.00000 0.05 0.16 Q422 1 1.0344 0.1177 0.6467 11.00000 0.05 0.16 Q423 1 0.4160 -0.1876 0.7905 11.00000 0.05 0.16 Q424 1 0.9602 0.0572 0.6995 11.00000 0.05 0.16 Q425 1 0.4293 0.6016 0.4286 11.00000 0.05 0.16 Q426 1 0.1379 0.4139 0.6905 11.00000 0.05 0.16 Q427 1 0.7401 0.4145 -0.0592 11.00000 0.05 0.16 Q428 1 1.0372 -0.2744 0.4112 11.00000 0.05 0.16 Q429 1 1.0233 0.4391 -0.0629 11.00000 0.05 0.15 Q430 1 0.6772 0.2548 0.5448 11.00000 0.05 0.15 Q431 1 0.1740 0.5388 0.2858 11.00000 0.05 0.15 Q432 1 0.3758 0.3783 0.3918 11.00000 0.05 0.15 Q433 1 0.1451 0.4452 0.2202 11.00000 0.05 0.15 Q434 1 0.8372 -0.1608 0.1756 11.00000 0.05 0.15 Q435 1 0.9719 0.5972 -0.1320 11.00000 0.05 0.15 Q436 1 0.2593 0.4641 0.7809 11.00000 0.05 0.15 Q437 1 1.1410 0.3066 0.6316 11.00000 0.05 0.15 Q438 1 0.4061 0.3637 1.0220 11.00000 0.05 0.15 Q439 1 0.2856 0.0748 1.0499 11.00000 0.05 0.15 Q440 1 0.7902 0.1626 0.3482 11.00000 0.05 0.15 Q441 1 1.0668 -0.1745 0.4253 11.00000 0.05 0.15 Q442 1 1.0552 -0.1410 0.1113 11.00000 0.05 0.15 Q443 1 0.3326 -0.3031 0.9814 11.00000 0.05 0.15 Q444 1 0.7567 0.3347 -0.0670 11.00000 0.05 0.15 Q445 1 0.2494 0.9234 0.5287 11.00000 0.05 0.15 Q446 1 0.3975 0.8791 0.1631 11.00000 0.05 0.15 Q447 1 0.8923 0.6209 0.4972 11.00000 0.05 0.15 Q448 1 0.3172 0.3592 0.2920 11.00000 0.05 0.15 Q449 1 0.7797 0.4539 0.6931 11.00000 0.05 0.15 Q450 1 0.1374 0.0577 0.9771 11.00000 0.05 0.15 Q451 1 0.3226 0.7578 0.3840 11.00000 0.05 0.15 Q452 1 0.1778 0.3393 0.4240 11.00000 0.05 0.15 Q453 1 0.5781 0.4050 0.2357 11.00000 0.05 0.15 Q454 1 0.2003 0.4527 0.8641 11.00000 0.05 0.15 Q455 1 0.3713 -0.0805 1.0520 11.00000 0.05 0.15 Q456 1 0.1244 0.1624 1.1245 11.00000 0.05 0.15 Q457 1 0.3479 0.6619 0.1059 11.00000 0.05 0.15 Q458 1 0.6350 0.2563 0.4505 11.00000 0.05 0.15 Q459 1 0.4830 0.1544 0.7254 11.00000 0.05 0.15 Q460 1 0.7174 -0.2936 0.7582 11.00000 0.05 0.15 Q461 1 0.3718 0.4323 0.6235 11.00000 0.05 0.15 Q462 1 0.4759 0.0353 0.6862 11.00000 0.05 0.15 Q463 1 0.7222 -0.0393 0.5288 11.00000 0.05 0.15 Q464 1 0.2001 0.0819 0.3048 11.00000 0.05 0.15 Q465 1 0.8650 0.4804 0.6335 11.00000 0.05 0.15 Q466 1 0.8957 0.1158 0.7950 11.00000 0.05 0.15 Q467 1 0.7985 0.6015 0.1179 11.00000 0.05 0.15 Q468 1 0.3994 0.1768 0.3353 11.00000 0.05 0.14 Q469 1 0.5003 0.8389 0.3453 11.00000 0.05 0.14 Q470 1 0.3980 0.4826 0.6655 11.00000 0.05 0.14 Q471 1 0.2998 0.6414 0.3414 11.00000 0.05 0.14 Q472 1 1.0927 0.3651 0.4663 11.00000 0.05 0.14 Q473 1 0.2023 0.6590 0.4095 11.00000 0.05 0.14 Q474 1 0.5774 -0.2985 0.6732 11.00000 0.05 0.14 Q475 1 0.4546 0.4978 0.9000 11.00000 0.05 0.14 Q476 1 0.0187 0.8235 0.6941 11.00000 0.05 0.14 Q477 1 0.3335 0.8892 0.4344 11.00000 0.05 0.14 Q478 1 0.0197 0.1355 0.1663 11.00000 0.05 0.14 Q479 1 0.5066 0.2465 0.9668 11.00000 0.05 0.14 Q480 1 0.7588 0.3386 0.0789 11.00000 0.05 0.14 Q481 1 0.8603 0.0195 0.6969 11.00000 0.05 0.14 Q482 1 0.3242 -0.0370 0.7689 11.00000 0.05 0.14 Q483 1 0.8930 0.6495 0.1855 11.00000 0.05 0.14 Q484 1 0.6314 0.1225 0.0405 11.00000 0.05 0.14 Q485 1 0.6464 0.1147 0.0996 11.00000 0.05 0.14 Q486 1 0.2241 0.7418 0.6668 11.00000 0.05 0.14 Q487 1 0.9213 -0.0451 0.6425 11.00000 0.05 0.14 Q488 1 0.7610 0.7382 0.0551 11.00000 0.05 0.14 Q489 1 0.4864 0.8184 0.5248 11.00000 0.05 0.14 Q490 1 1.0809 0.4753 0.4676 11.00000 0.05 0.14 Q491 1 0.2784 -0.1362 0.9900 11.00000 0.05 0.14 Q492 1 0.1335 0.7749 0.7955 11.00000 0.05 0.14 Q493 1 0.3400 0.7109 0.8418 11.00000 0.05 0.14 Q494 1 0.4594 0.2650 0.3761 11.00000 0.05 0.14 Q495 1 1.1734 -0.0780 0.2291 11.00000 0.05 0.14 Q496 1 0.5870 -0.0164 0.7014 11.00000 0.05 0.14 Q497 1 0.3565 0.7990 0.4842 11.00000 0.05 0.14 Q498 1 0.8565 0.7374 0.3311 11.00000 0.05 0.14 Q499 1 0.3025 0.5050 0.2855 11.00000 0.05 0.14 Q500 1 -0.0134 0.6878 0.9394 11.00000 0.05 0.14 ; _shelx_res_checksum 62119 loop_ _space_group_symop_operation_xyz 'x, y, z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C0 C 0.7154(15) 0.1102(14) 0.3082(16) 0.040(5) Uiso 1 1 d . . . . . H0 H 0.663127 0.130519 0.351974 0.047 Uiso 1 1 calc R U . . . C00T C 0.6193(12) 0.0312(12) 0.6238(13) 0.026(4) Uiso 1 1 d . . . . . C00Z C 0.9057(12) 0.2467(13) 0.4821(14) 0.029(5) Uani 1 1 d . . . . . C01B C 0.4760(11) 0.3513(11) 0.5880(12) 0.020(4) Uiso 1 1 d . . . . . C01C C 0.6296(13) 0.6299(13) 0.4072(14) 0.035(5) Uiso 1 1 d . . . . . C01D C 0.6342(15) -0.2496(15) 0.6219(15) 0.039(5) Uiso 1 1 d . . . . . C01E C 0.6827(11) 0.0766(12) 0.5436(12) 0.021(4) Uiso 1 1 d . . . . . H01E H 0.677038 0.142212 0.524545 0.025 Uiso 1 1 calc R U . . . C01F C 0.9548(16) 0.4438(14) 0.4289(16) 0.048(6) Uani 1 1 d . . . . . C01G C 0.8669(13) 0.3267(14) 0.4399(14) 0.034(5) Uiso 1 1 d . . . . . C01H C 1.0434(14) 0.2058(13) 0.5395(14) 0.034(5) Uiso 1 1 d . . . . . C01I C 0.9495(13) -0.0048(13) 0.1225(14) 0.036(5) Uiso 1 1 d . . . . . C01J C 0.6950(14) 0.1155(12) 0.2332(13) 0.035(5) Uani 1 1 d . . . . . C01K C 0.7342(14) 0.3534(14) 0.7770(15) 0.042(5) Uiso 1 1 d . . . . . C01L C 0.8181(13) 0.3352(12) 0.3768(12) 0.027(5) Uani 1 1 d . . . . . C01N C 0.866(2) 0.0372(14) 0.1873(15) 0.063(8) Uani 1 1 d . . . . . C01O C 0.8047(15) 0.3228(17) 0.698(2) 0.065(8) Uani 1 1 d . . . . . H01A H 0.795159 0.260010 0.703885 0.097 Uiso 1 1 calc R U . . . H01B H 0.873838 0.323754 0.694834 0.097 Uiso 1 1 calc R U . . . H01C H 0.789879 0.365298 0.643500 0.097 Uiso 1 1 calc R U . . . C01P C 0.5120(11) 0.2684(12) 0.6332(12) 0.024(4) Uiso 1 1 d . . . . . H01P H 0.542568 0.267842 0.675590 0.028 Uiso 1 1 calc R U . . . C01Q C 0.6104(19) -0.1249(16) 0.8009(18) 0.059(7) Uani 1 1 d . . . . . C01S C 0.4877(13) 0.4414(13) 0.5979(14) 0.034(5) Uiso 1 1 d . . . . . H01S H 0.422534 0.481890 0.598874 0.041 Uiso 1 1 calc R U . . . C01T C 0.4621(12) 0.1860(13) 0.5620(13) 0.029(5) Uani 1 1 d . . . . . C01U C 0.8071(12) 0.2555(12) 0.3646(13) 0.030(5) Uiso 1 1 d . . . . . H01U H 0.774194 0.259617 0.322571 0.036 Uiso 1 1 calc R U . . . C01V C 0.9096(17) -0.1671(14) 0.4860(17) 0.046(6) Uani 1 1 d . . . . . C01W C 0.2614(18) -0.0956(18) 0.8305(19) 0.069(7) Uiso 1 1 d . . . . . C01X C 0.6493(16) -0.3492(15) 0.6539(17) 0.052(6) Uiso 1 1 d . . . . . H01D H 0.711465 -0.372697 0.617228 0.078 Uiso 1 1 calc R U . . . H01F H 0.593585 -0.374255 0.651729 0.078 Uiso 1 1 calc R U . . . H01G H 0.653206 -0.368356 0.714588 0.078 Uiso 1 1 calc R U . . . C01Y C 0.4425(14) 0.4711(13) 0.7420(13) 0.036(5) Uani 1 1 d . . . . . H01Y H 0.378607 0.495542 0.732859 0.043 Uiso 1 1 calc R U . . . C01Z C 0.7096(15) 0.4512(15) 0.0850(16) 0.051(6) Uiso 1 1 d . . . . . C02A C 0.5217(19) 0.5135(16) 0.1484(19) 0.067(7) Uani 1 1 d . . . . . C02B C 0.6301(15) 0.4761(14) 0.1574(16) 0.047(6) Uani 1 1 d . . . . . C02C C 0.7542(11) 0.0261(11) 0.4913(12) 0.021(4) Uiso 1 1 d . . . . . C02D C 0.4169(17) 0.6817(16) 0.5273(17) 0.048(6) Uiso 1 1 d . . . . . C02E C 0.8087(13) 0.0766(13) 0.3250(13) 0.033(5) Uani 1 1 d . . . . . C02F C 0.5555(14) 0.4302(14) 0.8286(15) 0.037(5) Uiso 1 1 d . . . . . C02G C 0.7824(15) 0.4316(14) 0.3214(15) 0.044(6) Uani 1 1 d . . . . . H02G H 0.841767 0.465773 0.298415 0.053 Uiso 1 1 calc R U . . . C02H C 0.6891(15) 0.7632(13) 0.3911(13) 0.031(5) Uani 1 1 d . . . . . C02I C 0.306(2) 0.4852(16) 0.5016(18) 0.056(7) Uani 1 1 d . . . . . C02K C 0.4587(12) 0.4702(13) 0.8172(14) 0.030(5) Uiso 1 1 d . . . . . C02L C 0.8829(13) 0.0407(12) 0.2633(15) 0.036(6) Uani 1 1 d . . . . . H02L H 0.946755 0.017942 0.272904 0.043 Uiso 1 1 calc R U . . . C02M C 0.259(2) -0.1827(19) 0.9096(18) 0.077(8) Uani 1 1 d . . . . . H02A H 0.327479 -0.208916 0.912133 0.115 Uiso 1 1 calc R U . . . H02B H 0.226709 -0.228308 0.903544 0.115 Uiso 1 1 calc R U . . . H02C H 0.222196 -0.166400 0.963570 0.115 Uiso 1 1 calc R U . . . C02N C 0.4172(18) 0.5817(17) 0.9054(17) 0.061(7) Uani 1 1 d . . . . . H02D H 0.472799 0.552674 0.931399 0.092 Uiso 1 1 calc R U . . . H02E H 0.364006 0.609980 0.945913 0.092 Uiso 1 1 calc R U . . . H02F H 0.440195 0.629358 0.850053 0.092 Uiso 1 1 calc R U . . . C02O C 0.2638(15) 0.3203(16) 0.3725(17) 0.053(7) Uani 1 1 d . . . . . H02H H 0.198034 0.342629 0.367380 0.064 Uiso 1 1 calc R U . . . H02I H 0.314143 0.304216 0.325141 0.064 Uiso 1 1 calc R U . . . C02Q C 0.6996(12) -0.1140(12) 0.5969(13) 0.030(5) Uiso 1 1 d . . . . . C02R C 0.7222(18) 0.2672(17) 0.8612(17) 0.064(7) Uiso 1 1 d . . . . . H02J H 0.696975 0.219192 0.851418 0.095 Uiso 1 1 calc R U . . . H02K H 0.675303 0.285766 0.911248 0.095 Uiso 1 1 calc R U . . . H02M H 0.786983 0.242868 0.873480 0.095 Uiso 1 1 calc R U . . . C02S C 0.549(2) -0.1761(17) 0.8841(17) 0.077(8) Uani 1 1 d . . . . . H02N H 0.480410 -0.166275 0.881579 0.115 Uiso 1 1 calc R U . . . H02O H 0.552502 -0.154271 0.931095 0.115 Uiso 1 1 calc R U . . . H02P H 0.574333 -0.242129 0.895924 0.115 Uiso 1 1 calc R U . . . C02T C 0.8434(16) 0.1680(15) 0.4129(15) 0.049(6) Uani 1 1 d . . . . . C02U C 0.2993(18) -0.1341(18) 0.7560(18) 0.069(7) Uiso 1 1 d . . . . . H02Q H 0.280739 -0.089024 0.704630 0.103 Uiso 1 1 calc R U . . . H02R H 0.270550 -0.191114 0.771069 0.103 Uiso 1 1 calc R U . . . H02S H 0.371964 -0.147677 0.742713 0.103 Uiso 1 1 calc R U . . . C02V C 0.4548(16) 0.0821(15) 0.8325(16) 0.054(6) Uiso 1 1 d . . . . . H02V H 0.502846 0.113349 0.835495 0.065 Uiso 1 1 calc R U . . . C02W C 0.6546(17) 0.4662(14) 0.2346(15) 0.050(6) Uani 1 1 d . . . . . H02W H 0.604900 0.479544 0.283618 0.060 Uiso 1 1 calc R U . . . C02X C 0.7875(15) 0.4279(16) 0.7843(17) 0.054(7) Uani 1 1 d . . . . . H02T H 0.803472 0.475445 0.727536 0.081 Uiso 1 1 calc R U . . . H02U H 0.848871 0.397808 0.801149 0.081 Uiso 1 1 calc R U . . . H02X H 0.743075 0.456588 0.828791 0.081 Uiso 1 1 calc R U . . . C02Y C 0.3728(15) 0.0585(15) 0.9019(16) 0.053(6) Uiso 1 1 d . . . . . C02Z C 0.4215(13) 0.2718(15) 0.5134(13) 0.036(6) Uani 1 1 d . . . . . C03A C 0.9651(17) -0.2239(15) 0.4220(17) 0.054(6) Uani 1 1 d . . . . . H03A H 0.950907 -0.192206 0.365191 0.081 Uiso 1 1 calc R U . . . H03B H 0.942896 -0.285298 0.445550 0.081 Uiso 1 1 calc R U . . . H03C H 1.036806 -0.230385 0.414519 0.081 Uiso 1 1 calc R U . . . C03B C 0.3501(17) 0.4310(17) 0.9769(15) 0.060(7) Uani 1 1 d . . . . . H03D H 0.343377 0.374329 0.967247 0.089 Uiso 1 1 calc R U . . . H03E H 0.287178 0.452535 1.014137 0.089 Uiso 1 1 calc R U . . . H03F H 0.402990 0.418337 1.005930 0.089 Uiso 1 1 calc R U . . . C03C C 0.2869(17) 0.3111(15) 0.4504(17) 0.051(6) Uani 1 1 d . . . . . C03E C 0.915(2) -0.089(2) 0.116(2) 0.081(8) Uiso 1 1 d . . . . . H03G H 0.853874 -0.068735 0.097249 0.122 Uiso 1 1 calc R U . . . H03H H 0.902750 -0.135435 0.173479 0.122 Uiso 1 1 calc R U . . . H03I H 0.967110 -0.114891 0.073176 0.122 Uiso 1 1 calc R U . . . C03G C 0.6392(14) 0.4431(14) 0.4581(14) 0.038(5) Uiso 1 1 d . . . . . H03J H 0.643544 0.377499 0.477285 0.046 Uiso 1 1 calc R U . . . C03I C 0.5997(18) 0.2276(19) 0.1292(18) 0.077(8) Uani 1 1 d . . . . . H03K H 0.537313 0.234955 0.114063 0.116 Uiso 1 1 calc R U . . . H03L H 0.655538 0.210048 0.083179 0.116 Uiso 1 1 calc R U . . . H03M H 0.608338 0.286131 0.134182 0.116 Uiso 1 1 calc R U . . . C03J C 0.4282(14) 0.3548(13) 0.5303(14) 0.036(5) Uani 1 1 d . . . . . C03K C 1.0728(19) 0.1901(19) 0.6203(16) 0.065(7) Uani 1 1 d . . . . . H03N H 1.136034 0.149417 0.618350 0.098 Uiso 1 1 calc R U . . . H03O H 1.021286 0.161197 0.671641 0.098 Uiso 1 1 calc R U . . . H03P H 1.080421 0.249502 0.624322 0.098 Uiso 1 1 calc R U . . . C03L C 0.5966(15) 0.1557(15) 0.2125(14) 0.044(6) Uani 1 1 d . . . . . C03M C 0.2601(16) 0.5545(15) 0.4356(17) 0.058(6) Uiso 1 1 d . . . . . H03Q H 0.199483 0.591526 0.453652 0.069 Uiso 1 1 calc R U . . . H03R H 0.291106 0.562226 0.374994 0.069 Uiso 1 1 calc R U . . . C03O C 0.981(2) 0.069(2) 0.0389(19) 0.090(9) Uani 1 1 d . . . . . H03S H 1.019882 0.040320 -0.007344 0.135 Uiso 1 1 calc R U . . . H03T H 1.020970 0.107178 0.046145 0.135 Uiso 1 1 calc R U . . . H03U H 0.921488 0.107105 0.022662 0.135 Uiso 1 1 calc R U . . . C03 C 0.4053(14) 0.0002(13) 0.7577(16) 0.051(6) Uani 1 1 d . . . . . H03 H 0.418527 -0.020171 0.707731 0.062 Uiso 1 1 calc R U . . . C03Q C 0.4648(14) 0.0581(14) 0.7569(14) 0.041(5) Uiso 1 1 d . . . . . C03R C 0.8803(19) 0.0526(15) 0.6132(15) 0.046(6) Uani 1 1 d . . . . . C03S C 0.3221(16) -0.0313(12) 0.8331(15) 0.047(6) Uani 1 1 d . . . . . C03T C 0.2829(13) 0.5537(17) 0.8547(17) 0.056(7) Uani 1 1 d . . . . . H03W H 0.301097 0.604175 0.800460 0.084 Uiso 1 1 calc R U . . . H03X H 0.232767 0.578445 0.899496 0.084 Uiso 1 1 calc R U . . . H03Y H 0.255765 0.507963 0.843298 0.084 Uiso 1 1 calc R U . . . C03U C 0.9472(16) 0.5203(15) 0.4667(16) 0.053(6) Uiso 1 1 d . . . . . H03Z H 1.010861 0.545422 0.444179 0.079 Uiso 1 1 calc R U . . . H034 H 0.931093 0.496017 0.530747 0.079 Uiso 1 1 calc R U . . . H035 H 0.894737 0.569413 0.449764 0.079 Uiso 1 1 calc R U . . . C03V C 0.6107(16) 0.3998(13) 0.6891(16) 0.044(6) Uani 1 1 d . . . . . H03V H 0.660455 0.375591 0.646344 0.053 Uiso 1 1 calc R U . . . C03W C 0.6713(14) 0.8683(13) 0.3550(15) 0.044(6) Uani 1 1 d . . . . . H013 H 0.648921 0.885031 0.301991 0.065 Uiso 1 1 calc R U . . . H014 H 0.733300 0.893989 0.340601 0.065 Uiso 1 1 calc R U . . . H015 H 0.620176 0.893335 0.399157 0.065 Uiso 1 1 calc R U . . . C03X C 0.720(2) 0.6666(18) 0.2080(19) 0.064(7) Uiso 1 1 d . . . . . C03Y C 0.7565(14) 0.4354(14) 0.2381(14) 0.041(5) Uiso 1 1 d . . . . . C04G C 0.796(2) 0.698(2) 0.1201(19) 0.100(11) Uani 1 1 d . . . . . H04E H 0.763169 0.717495 0.073054 0.150 Uiso 1 1 calc R U . . . H04F H 0.848599 0.646501 0.111850 0.150 Uiso 1 1 calc R U . . . H04G H 0.825459 0.749785 0.118678 0.150 Uiso 1 1 calc R U . . . C04J C 0.926(2) -0.0321(17) 0.6543(19) 0.076(8) Uani 1 1 d . . . . . H04H H 0.991864 -0.045125 0.616414 0.113 Uiso 1 1 calc R U . . . H04I H 0.885264 -0.080537 0.665657 0.113 Uiso 1 1 calc R U . . . H04J H 0.931577 -0.030531 0.709917 0.113 Uiso 1 1 calc R U . . . C04N C 0.531(2) 0.612(2) 0.073(2) 0.094(9) Uiso 1 1 d . . . . . H04N H 0.562510 0.602419 0.015738 0.141 Uiso 1 1 calc R U . . . H04O H 0.571843 0.647613 0.084362 0.141 Uiso 1 1 calc R U . . . H04P H 0.464691 0.646945 0.074555 0.141 Uiso 1 1 calc R U . . . C04O C 0.252(3) 0.1485(19) 1.005(2) 0.099(11) Uani 1 1 d . . . . . H04Q H 0.240541 0.194868 0.951620 0.148 Uiso 1 1 calc R U . . . H04R H 0.246921 0.179443 1.048519 0.148 Uiso 1 1 calc R U . . . H04S H 0.202443 0.105400 1.029215 0.148 Uiso 1 1 calc R U . . . C015 C 0.8911(13) 0.1649(13) 0.4767(13) 0.030(5) Uiso 1 1 d . . . . . C016 C 0.4692(17) 0.4637(15) 0.1290(14) 0.047(6) Uani 1 1 d . . . . . H01H H 0.507958 0.448244 0.074944 0.056 Uiso 1 1 calc R U . . . H01I H 0.405979 0.500468 0.121017 0.056 Uiso 1 1 calc R U . . . H010 H 0.456113 0.406567 0.177245 0.056 Uiso 1 1 calc R U . . . C017 C 0.5162(13) 0.4373(12) 0.6769(13) 0.029(5) Uani 1 1 d . . . . . C018 C 0.6299(14) -0.0633(14) 0.6507(15) 0.040(5) Uiso 1 1 d . . . . . C019 C 0.7694(15) 0.0740(14) 0.1750(14) 0.040(5) Uani 1 1 d . . . . . C020 C 0.5460(13) 0.0938(13) 0.6767(14) 0.036(5) Uiso 1 1 d . . . . . H020 H 0.590905 0.110534 0.702185 0.043 Uiso 1 1 calc R U . . . C021 C 0.7589(12) -0.0696(12) 0.5175(13) 0.029(5) Uani 1 1 d . . . . . C022 C 0.8270(11) 0.0751(11) 0.4086(12) 0.019(4) Uiso 1 1 d . . . . . H022 H 0.892220 0.035238 0.409743 0.023 Uiso 1 1 calc R U . . . C023 C 0.5651(15) 0.5830(13) 0.4849(14) 0.037(5) Uani 1 1 d . . . . . C024 C 0.3113(16) 0.0025(16) 0.9018(17) 0.056(6) Uiso 1 1 d . . . . . C025 C 0.5098(12) 0.1845(13) 0.6254(13) 0.036(5) Uani 1 1 d . . . . . C026 C 0.5687(14) 0.4905(14) 0.5087(14) 0.040(5) Uiso 1 1 d . . . . . C027 C 0.8036(15) 0.4211(15) 0.0899(16) 0.054(6) Uiso 1 1 d . . . . . C028 C 0.3554(17) 0.7306(16) 0.5909(18) 0.063(7) Uani 1 1 d . . . . . H02Y H 0.396010 0.768319 0.598859 0.095 Uiso 1 1 calc R U . . . H02Z H 0.329056 0.685465 0.647136 0.095 Uiso 1 1 calc R U . . . H019 H 0.300092 0.770572 0.569117 0.095 Uiso 1 1 calc R U . . . C029 C 0.6315(15) 0.3984(12) 0.7670(18) 0.050(7) Uani 1 1 d . . . . . C030 C 0.4620(15) 0.5369(15) 0.2332(15) 0.051(6) Uiso 1 1 d . . . . . H01J H 0.488255 0.587791 0.237271 0.077 Uiso 1 1 calc R U . . . H01K H 0.467475 0.482414 0.283565 0.077 Uiso 1 1 calc R U . . . H01L H 0.391955 0.555395 0.233238 0.077 Uiso 1 1 calc R U . . . C031 C 0.5384(16) 0.0764(17) 0.2158(16) 0.058(7) Uani 1 1 d . . . . . H01M H 0.474012 0.104469 0.203927 0.087 Uiso 1 1 calc R U . . . H01N H 0.527588 0.030860 0.274042 0.087 Uiso 1 1 calc R U . . . H01O H 0.578109 0.045665 0.171427 0.087 Uiso 1 1 calc R U . . . C032 C 0.4087(16) -0.0049(15) 0.5099(16) 0.055(6) Uiso 1 1 d . . . . . H01Q H 0.345731 -0.025251 0.517198 0.082 Uiso 1 1 calc R U . . . H01R H 0.449570 -0.055804 0.541732 0.082 Uiso 1 1 calc R U . . . H01T H 0.444377 0.013959 0.447486 0.082 Uiso 1 1 calc R U . . . C033 C 0.887(2) 0.387(2) 0.019(2) 0.078(8) Uiso 1 1 d . . . . . C034 C 0.148(2) -0.055(2) 0.837(3) 0.107(11) Uiso 1 1 d . . . . . H01V H 0.140182 -0.022406 0.777940 0.160 Uiso 1 1 calc R U . . . H01W H 0.127283 -0.011374 0.871832 0.160 Uiso 1 1 calc R U . . . H01X H 0.106835 -0.105381 0.865082 0.160 Uiso 1 1 calc R U . . . C035 C 0.865(2) 0.3155(19) -0.001(2) 0.085(9) Uani 1 1 d . . . . . H01Z H 0.918943 0.301498 -0.050371 0.101 Uiso 1 1 calc R U . . . H011 H 0.802498 0.334409 -0.017810 0.101 Uiso 1 1 calc R U . . . H012 H 0.858995 0.260274 0.049833 0.101 Uiso 1 1 calc R U . . . C036 C 0.3548(17) 0.0960(17) 0.9844(17) 0.065(7) Uiso 1 1 d . . . . . C037 C 0.6944(13) 0.5819(13) 0.3567(14) 0.033(5) Uiso 1 1 d . . . . . C038 C 1.043(2) -0.0449(19) 0.1536(17) 0.076(8) Uani 1 1 d . . . . . H023 H 1.093310 -0.072482 0.110641 0.114 Uiso 1 1 calc R U . . . H024 H 1.027161 -0.092400 0.210374 0.114 Uiso 1 1 calc R U . . . H025 H 1.070061 0.004589 0.159783 0.114 Uiso 1 1 calc R U . . . C039 C 0.8294(14) 0.4138(14) 0.1724(14) 0.041(5) Uiso 1 1 d . . . . . H039 H 0.895660 0.394341 0.177170 0.049 Uiso 1 1 calc R U . . . C041 C 0.4346(17) 0.1523(17) 0.9725(18) 0.063(7) Uiso 1 1 d . . . . . H04U H 0.426536 0.212415 0.928874 0.076 Uiso 1 1 calc R U . . . H04V H 0.500311 0.119186 0.952494 0.076 Uiso 1 1 calc R U . . . H04W H 0.428594 0.161619 1.028563 0.076 Uiso 1 1 calc R U . . . C042 C 0.905(2) 0.482(2) -0.067(2) 0.081(8) Uiso 1 1 d . . . . . H04Z H 0.856158 0.492493 -0.099583 0.121 Uiso 1 1 calc R U . . . H04X H 0.972500 0.473774 -0.106169 0.121 Uiso 1 1 calc R U . . . H04Y H 0.898690 0.535791 -0.047077 0.121 Uiso 1 1 calc R U . . . C043 C 0.367(3) 0.011(3) 1.0655(17) 0.112(13) Uani 1 1 d . . . . . H041 H 0.430476 -0.027304 1.049333 0.168 Uiso 1 1 calc R U . . . H042 H 0.312206 -0.025740 1.084270 0.168 Uiso 1 1 calc R U . . . H043 H 0.366430 0.032852 1.113635 0.168 Uiso 1 1 calc R U . . . C044 C 0.5294(16) 0.198(2) 0.2857(16) 0.067(8) Uani 1 1 d . . . . . H028 H 0.568299 0.231606 0.300115 0.100 Uiso 1 1 calc R U . . . H029 H 0.502999 0.147803 0.337995 0.100 Uiso 1 1 calc R U . . . H030 H 0.474117 0.239796 0.265684 0.100 Uiso 1 1 calc R U . . . C045 C 0.3880(19) 0.0760(16) 0.5458(16) 0.053(6) Uiso 1 1 d . . . . . C047 C 0.3769(18) 0.5068(17) 0.8875(17) 0.062(7) Uani 1 1 d . . . . . C048 C 0.988(2) 0.360(2) 0.042(2) 0.089(9) Uiso 1 1 d . . . . . H031 H 1.038503 0.337056 -0.004744 0.133 Uiso 1 1 calc R U . . . H032 H 0.981892 0.310647 0.097664 0.133 Uiso 1 1 calc R U . . . H033 H 1.008558 0.413663 0.045741 0.133 Uiso 1 1 calc R U . . . C049 C 0.7060(13) 0.4843(13) 0.3796(14) 0.036(5) Uiso 1 1 d . . . . . C1CL C 0.1878(17) 0.306(2) 0.7347(19) 0.063(9) Uani 0.875(18) 1 d . . P . . H1CL H 0.223880 0.321206 0.670904 0.075 Uiso 0.875(18) 1 calc R U P . . C2CL C 0.8046(17) -0.0244(17) 0.8677(18) 0.041(7) Uiso 0.802(18) 1 d . . P . . H2CL H 0.782160 -0.009497 0.813688 0.049 Uiso 0.802(18) 1 calc R U P . . C3CL C 0.0226(19) 0.701(2) 0.698(2) 0.053(8) Uiso 0.763(19) 1 d . . P . . H3CL H 0.018972 0.755772 0.645242 0.063 Uiso 0.763(19) 1 calc R U P . . C4CL C 0.139(2) 0.218(2) 0.2623(19) 0.065(9) Uani 0.830(19) 1 d . . P . . H4CL H 0.110953 0.220686 0.324011 0.079 Uiso 0.830(19) 1 calc R U P . . C5CL C 0.092(3) 0.592(3) 0.199(3) 0.077(17) Uiso 0.77(9) 1 d . . P . . H5CL H 0.101150 0.523829 0.228431 0.092 Uiso 0.77(9) 1 calc R U P A 1 C6CL C 0.435(3) 0.829(3) 0.254(3) 0.057(14) Uiso 0.53(4) 1 d . . P B . H6CL H 0.462261 0.772611 0.295029 2(14) Uiso 0.53(4) 1 calc R . P . . C7CL C 0.170(2) 0.902(2) 0.440(3) 0.008(9) Uiso 0.386(19) 1 d . . P . . H7CL H 0.130379 0.848830 0.470737 0.5(3) Uiso 0.386(19) 1 calc R . P B 1 O1 O 0.9298(12) -0.1646(11) 0.5469(13) 0.060(4) Uani 1 1 d . . . . . O2 O 0.8233(9) -0.1169(9) 0.4618(8) 0.036(3) Uani 1 1 d . . . . . O3 O 0.5695(11) -0.2059(9) 0.5904(10) 0.050(4) Uani 1 1 d . . . . . O4 O 0.7080(8) -0.2111(8) 0.6224(8) 0.032(3) Uiso 1 1 d . . . . . O5 O 0.6815(15) -0.0837(15) 0.7924(13) 0.091(6) Uani 1 1 d . . . . . O6 O 0.5783(10) -0.1161(9) 0.7325(10) 0.043(4) Uani 1 1 d . . . . . O7 O 0.2288(13) -0.0263(12) 0.9726(11) 0.075(5) Uani 1 1 d . . . . . H7O H 0.212685 0.008893 1.004321 0.113 Uiso 1 1 calc R U . . . O8 O 0.3036(13) 0.1080(11) 0.5803(16) 0.086(6) Uani 1 1 d . . . . . O9 O 0.4655(9) 0.1104(8) 0.5367(10) 0.040(4) Uani 1 1 d . . . . . O10 O 0.2284(10) 0.3296(10) 0.5155(11) 0.048(4) Uiso 1 1 d . . . . . O11 O 0.3822(9) 0.2752(9) 0.4474(10) 0.041(4) Uani 1 1 d . . . . . O12 O 0.2677(11) 0.4729(11) 0.5818(13) 0.065(4) Uani 1 1 d . . . . . O13 O 0.3922(9) 0.4372(9) 0.4714(9) 0.037(3) Uani 1 1 d . . . . . O14 O 0.3923(12) 0.6718(11) 0.4671(14) 0.077(6) Uani 1 1 d . . . . . O15 O 0.5021(9) 0.6371(8) 0.5393(9) 0.038(3) Uani 1 1 d . . . . . O16 O 0.7537(12) 0.7161(11) 0.4211(11) 0.061(5) Uani 1 1 d . . . . . O17 O 0.6190(10) 0.7255(10) 0.3798(10) 0.050(4) Uiso 1 1 d . . . . . O18 O 0.7561(10) 0.6281(9) 0.2725(9) 0.043(4) Uani 1 1 d . . . . . O19 O 0.5716(10) 0.4313(10) 0.9038(9) 0.048(4) Uani 1 1 d . . . . . H19O H 0.626502 0.400137 0.908995 0.072 Uiso 1 1 calc R U . . . O20 O 1.0274(12) 0.4142(12) 0.3825(16) 0.090(7) Uani 1 1 d . . . . . O21 O 0.8674(11) 0.4070(9) 0.4580(10) 0.045(4) Uani 1 1 d . . . . . O22 O 1.0942(9) 0.1855(10) 0.4744(9) 0.051(4) Uani 1 1 d . . . . . O23 O 0.9458(9) 0.2420(8) 0.5476(9) 0.040(4) Uani 1 1 d . . . . . O24 O 0.9238(9) 0.0806(9) 0.5269(9) 0.040(4) Uani 1 1 d . . . . . O25 O 0.8107(13) 0.1006(13) 0.6476(11) 0.064(4) Uani 1 1 d . . . . . O26 O 0.6299(16) 0.6817(12) 0.2166(11) 0.082(6) Uani 1 1 d . . . . . O27 O 0.6904(11) 0.4618(11) 0.0085(10) 0.062(4) Uani 1 1 d . . . . . H27O H 0.630959 0.484838 0.011182 0.092 Uiso 1 1 calc R U . . . O28 O 0.7507(13) 0.0737(14) 0.1001(12) 0.073(5) Uani 1 1 d . . . . . H28O H 0.797155 0.040466 0.074779 0.110 Uiso 1 1 calc R U . . . Cl1 Cl 0.2478(6) 0.3499(6) 0.7851(5) 0.079(3) Uani 0.875(18) 1 d . . P . . Cl2 Cl 0.1978(10) 0.1893(6) 0.7760(8) 0.119(5) Uani 0.875(18) 1 d . . P . . Cl3 Cl 0.0668(6) 0.3585(7) 0.7436(7) 0.097(4) Uani 0.875(18) 1 d . . P . . Cl4 Cl 0.8600(7) -0.1421(6) 0.9013(6) 0.081(3) Uani 0.802(18) 1 d . . P . . Cl5 Cl 0.8942(7) 0.0480(6) 0.8547(6) 0.077(3) Uani 0.802(18) 1 d . . P . . Cl6 Cl 0.7035(7) -0.0093(9) 0.9614(7) 0.102(4) Uani 0.802(18) 1 d . . P . . Cl7 Cl 0.0753(9) 0.7371(9) 0.7589(9) 0.115(5) Uani 0.763(19) 1 d . . P . . Cl8 Cl 0.1062(8) 0.6149(7) 0.6564(8) 0.092(4) Uani 0.763(19) 1 d . . P . . Cl9 Cl -0.0952(9) 0.6772(10) 0.7458(9) 0.135(6) Uani 0.763(19) 1 d . . P . . Cl10 Cl 0.0593(5) 0.1768(7) 0.2379(5) 0.077(3) Uani 0.830(19) 1 d . . P . . Cl11 Cl 0.1548(11) 0.3302(8) 0.1932(8) 0.125(5) Uani 0.830(19) 1 d . . P . . Cl12 Cl 0.2569(6) 0.1540(9) 0.2531(8) 0.113(5) Uani 0.830(19) 1 d . . P . . Cl16 Cl 0.3909(11) 0.8990(9) 0.3173(11) 0.141(9) Uani 0.73(4) 1 d . . P . . Cl17 Cl 0.558(2) 0.866(2) 0.163(2) 0.189(18) Uani 0.53(4) 1 d . . P . . Cl18 Cl 0.375(2) 0.782(2) 0.218(2) 0.131(16) Uiso 0.35(4) 1 d . . P . . Cl19 Cl 0.1643(19) 0.9389(19) 0.508(2) 0.121(10) Uiso 0.386(19) 1 d . . P B 1 Cl20 Cl 0.224(5) 0.887(5) 0.353(5) 0.27(3) Uiso 0.386(19) 1 d . . P B 1 Cl21 Cl 0.122(2) 0.962(2) 0.356(2) 0.134(11) Uiso 0.386(19) 1 d . . P B 1 Cl13 Cl -0.0156(12) 0.6328(11) 0.2378(8) 0.168(8) Uani 0.840(17) 1 d . . P C 1 Cl14 Cl 0.1601(19) 0.613(3) 0.1044(19) 0.201(10) Uani 0.54(2) 1 d . . P C 1 Cl15 Cl 0.1558(12) 0.6633(13) 0.2547(13) 0.131(5) Uani 0.592(15) 1 d . . P C 1 Cl0A Cl 0.110(6) 0.744(5) 0.155(4) 0.168(8) Uani 0.160(17) 1 d . . P C 2 Cl0B Cl 0.216(2) 0.585(3) 0.169(2) 0.201(10) Uani 0.46(2) 1 d . . P C 2 Cl0C Cl 0.0759(18) 0.576(2) 0.095(2) 0.131(5) Uani 0.408(15) 1 d . . P C 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 C00Z 0.024(10) 0.031(12) 0.044(15) -0.028(10) -0.008(10) -0.004(8) C01F 0.026(12) 0.035(13) 0.073(18) -0.023(12) 0.008(11) -0.008(10) C01J 0.045(12) 0.025(11) 0.017(12) -0.005(9) 0.015(10) -0.007(9) C01L 0.041(11) 0.028(11) 0.009(11) -0.008(9) 0.001(8) -0.006(8) C01N 0.14(3) 0.028(13) 0.019(15) -0.010(10) -0.009(14) -0.020(14) C01O 0.042(12) 0.054(15) 0.12(2) -0.053(15) -0.036(14) 0.013(11) C01Q 0.073(17) 0.045(15) 0.05(2) -0.003(13) -0.005(14) -0.024(12) C01T 0.022(9) 0.024(12) 0.035(13) -0.011(10) 0.006(9) -0.009(8) C01V 0.063(15) 0.035(13) 0.038(17) -0.018(11) -0.009(12) 0.000(11) C01Y 0.049(12) 0.039(12) 0.016(12) -0.008(10) -0.011(10) 0.009(9) C02A 0.087(18) 0.037(14) 0.08(2) -0.021(13) -0.007(14) -0.023(13) C02B 0.062(14) 0.038(13) 0.040(16) -0.009(10) -0.013(11) -0.013(10) C02E 0.040(11) 0.035(12) 0.025(13) -0.018(10) 0.000(9) -0.009(9) C02G 0.056(13) 0.043(14) 0.037(15) -0.014(11) -0.008(10) -0.018(10) C02H 0.041(11) 0.027(11) 0.029(13) 0.002(9) -0.030(10) 0.002(9) C02I 0.083(19) 0.055(16) 0.036(18) 0.013(13) -0.037(15) -0.029(14) C02L 0.031(10) 0.020(11) 0.053(17) -0.017(10) 0.005(10) -0.013(8) C02M 0.104(19) 0.085(19) 0.06(2) -0.044(16) -0.005(14) -0.027(15) C02N 0.077(16) 0.075(17) 0.044(16) -0.027(13) -0.014(12) -0.021(13) C02O 0.034(12) 0.073(17) 0.051(18) -0.032(13) 0.000(11) 0.001(10) C02S 0.13(2) 0.054(16) 0.030(17) 0.021(13) -0.015(15) -0.035(15) C02T 0.052(12) 0.052(14) 0.033(14) -0.021(11) 0.013(10) -0.009(10) C02W 0.083(16) 0.042(13) 0.022(14) -0.005(10) -0.001(11) -0.029(11) C02X 0.041(12) 0.053(14) 0.08(2) -0.044(13) -0.016(12) 0.007(10) C02Z 0.027(10) 0.052(15) 0.013(13) -0.010(11) 0.010(9) 0.003(9) C03A 0.064(14) 0.034(13) 0.058(17) -0.016(12) -0.006(12) -0.006(11) C03B 0.056(14) 0.075(17) 0.031(15) -0.020(12) 0.021(11) -0.016(12) C03C 0.068(18) 0.043(14) 0.052(18) -0.012(12) -0.015(13) -0.032(12) C03I 0.062(15) 0.080(19) 0.07(2) 0.000(16) -0.017(13) -0.002(13) C03J 0.049(12) 0.023(12) 0.031(13) -0.009(10) -0.008(10) 0.003(9) C03K 0.079(16) 0.088(19) 0.029(15) 0.013(13) -0.030(12) -0.034(14) C03L 0.057(14) 0.046(13) 0.032(15) -0.012(11) -0.016(11) -0.009(10) C03O 0.12(2) 0.10(2) 0.05(2) -0.011(17) -0.047(17) -0.004(18) C03 0.045(12) 0.032(12) 0.060(17) -0.012(11) 0.012(11) -0.010(10) C03R 0.079(17) 0.032(15) 0.023(16) 0.012(12) -0.012(13) -0.032(13) C03S 0.079(15) 0.017(11) 0.059(17) -0.017(10) -0.031(13) -0.006(10) C03T 0.026(11) 0.077(17) 0.08(2) -0.072(15) 0.007(11) 0.004(10) C03V 0.055(14) 0.023(11) 0.056(17) -0.003(10) -0.025(12) -0.007(10) C03W 0.044(11) 0.036(13) 0.046(15) -0.020(11) -0.001(10) -0.001(9) C04G 0.12(2) 0.11(2) 0.041(19) 0.006(17) 0.005(16) -0.030(19) C04J 0.12(2) 0.044(17) 0.07(2) 0.001(14) -0.023(17) -0.047(15) C04O 0.16(3) 0.060(17) 0.06(2) -0.038(15) 0.019(18) -0.012(18) C016 0.076(15) 0.053(14) 0.021(14) -0.017(11) -0.024(11) -0.004(12) C017 0.032(11) 0.020(10) 0.033(13) -0.011(9) -0.002(9) -0.007(8) C019 0.052(13) 0.046(13) 0.028(14) -0.009(10) -0.015(11) -0.013(11) C021 0.032(10) 0.025(11) 0.024(12) -0.010(9) -0.008(9) 0.011(8) C023 0.063(13) 0.027(12) 0.037(14) -0.006(10) -0.028(11) -0.021(10) C025 0.025(10) 0.037(12) 0.027(14) -0.004(10) 0.008(9) 0.001(8) C028 0.060(14) 0.044(15) 0.08(2) -0.020(13) -0.005(13) -0.008(11) C029 0.047(13) 0.013(11) 0.09(2) 0.008(11) -0.038(13) -0.002(9) C031 0.052(13) 0.079(17) 0.041(16) -0.001(13) -0.012(11) -0.033(12) C035 0.094(19) 0.065(18) 0.08(2) -0.021(15) 0.014(16) -0.027(14) C038 0.13(2) 0.065(17) 0.035(16) -0.021(13) -0.017(15) -0.003(15) C043 0.12(2) 0.15(3) 0.013(15) 0.002(17) 0.006(15) -0.01(2) C044 0.051(14) 0.12(2) 0.029(15) -0.019(15) -0.019(11) -0.014(14) C047 0.071(16) 0.064(16) 0.057(19) -0.039(14) -0.009(13) 0.000(13) C1CL 0.042(14) 0.13(3) 0.042(19) -0.062(18) 0.000(13) -0.016(15) C4CL 0.08(2) 0.07(2) 0.023(18) -0.009(15) 0.013(15) -0.007(16) O1 0.089(12) 0.057(11) 0.053(13) -0.028(9) -0.041(9) 0.009(8) O2 0.049(8) 0.037(8) 0.018(8) -0.006(6) -0.005(6) -0.006(7) O3 0.075(10) 0.023(7) 0.060(11) -0.006(7) -0.026(8) -0.022(7) O5 0.102(14) 0.113(16) 0.053(13) -0.007(11) -0.026(11) -0.026(13) O6 0.073(9) 0.034(8) 0.023(10) -0.014(7) 0.005(8) -0.027(7) O7 0.096(12) 0.070(12) 0.046(12) -0.033(9) 0.029(9) -0.031(9) O8 0.077(12) 0.042(10) 0.16(2) -0.032(11) -0.055(12) -0.013(8) O9 0.055(8) 0.017(7) 0.055(10) -0.016(7) -0.017(7) -0.004(6) O11 0.029(8) 0.052(9) 0.052(11) -0.021(7) -0.025(7) 0.007(6) O12 0.069(10) 0.061(11) 0.054(14) -0.014(9) -0.012(9) -0.001(8) O13 0.030(7) 0.036(8) 0.034(9) -0.013(7) 0.005(6) -0.001(6) O14 0.061(10) 0.044(10) 0.097(16) -0.001(10) -0.021(10) 0.016(8) O15 0.040(7) 0.032(8) 0.053(10) -0.027(7) -0.013(7) -0.001(6) O16 0.076(11) 0.047(9) 0.072(13) -0.010(9) -0.030(10) -0.027(9) O18 0.067(9) 0.034(8) 0.033(9) 0.007(7) -0.027(7) -0.020(6) O19 0.056(9) 0.065(10) 0.027(9) -0.022(7) -0.014(7) 0.001(7) O20 0.038(10) 0.052(11) 0.17(2) -0.031(12) -0.020(12) -0.010(8) O21 0.075(10) 0.026(8) 0.042(10) -0.019(7) -0.009(8) -0.015(7) O22 0.046(8) 0.066(10) 0.036(9) -0.036(8) 0.018(7) -0.012(7) O23 0.048(8) 0.028(8) 0.044(10) -0.015(7) -0.006(7) -0.006(6) O24 0.059(8) 0.031(8) 0.029(10) -0.008(7) -0.013(7) -0.004(6) O25 0.073(11) 0.080(12) 0.038(11) -0.019(9) 0.001(9) -0.030(10) O26 0.141(18) 0.080(13) 0.042(12) -0.012(9) -0.039(11) -0.033(11) O27 0.073(11) 0.082(12) 0.034(10) -0.021(8) -0.030(8) 0.010(8) O28 0.080(11) 0.115(16) 0.044(12) -0.051(10) -0.022(9) 0.003(10) Cl1 0.114(6) 0.087(6) 0.053(6) -0.005(4) -0.032(4) -0.055(5) Cl2 0.210(12) 0.061(6) 0.137(10) -0.050(6) -0.120(9) 0.023(6) Cl3 0.061(5) 0.130(8) 0.123(9) -0.088(7) -0.026(5) 0.024(5) Cl4 0.101(6) 0.071(6) 0.060(6) -0.006(4) -0.011(5) -0.023(4) Cl5 0.101(6) 0.076(6) 0.075(7) -0.031(5) -0.035(5) -0.019(4) Cl6 0.081(6) 0.180(12) 0.064(7) -0.066(7) -0.002(5) -0.029(6) Cl7 0.128(9) 0.119(9) 0.119(11) -0.075(8) -0.062(8) 0.047(7) Cl8 0.115(8) 0.070(6) 0.107(9) -0.046(6) -0.049(6) 0.016(5) Cl9 0.097(8) 0.143(11) 0.102(10) 0.053(8) -0.028(7) -0.039(7) Cl10 0.040(4) 0.139(8) 0.042(5) -0.023(5) 0.004(3) -0.021(4) Cl11 0.208(13) 0.114(9) 0.097(9) -0.007(7) -0.086(9) -0.075(8) Cl12 0.059(5) 0.177(12) 0.139(11) -0.107(9) -0.014(5) -0.007(6) Cl16 0.154(13) 0.103(11) 0.171(17) 0.037(10) -0.088(11) -0.082(9) Cl17 0.15(2) 0.23(3) 0.18(3) -0.09(2) -0.018(17) 0.011(18) Cl13 0.183(12) 0.156(12) 0.080(8) -0.021(8) -0.007(8) 0.075(10) Cl14 0.134(15) 0.33(3) 0.117(18) -0.089(19) 0.010(10) -0.008(16) Cl15 0.108(9) 0.141(12) 0.139(13) -0.034(10) -0.031(8) -0.021(8) Cl0A 0.183(12) 0.156(12) 0.080(8) -0.021(8) -0.007(8) 0.075(10) Cl0B 0.134(15) 0.33(3) 0.117(18) -0.089(19) 0.010(10) -0.008(16) Cl0C 0.108(9) 0.141(12) 0.139(13) -0.034(10) -0.031(8) -0.021(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C01J C0 C02E 124.3(19) . . ? C01J C0 H0 117.8 . . ? C02E C0 H0 117.8 . . ? C018 C00T C01E 118.6(16) . . ? C018 C00T C020 125.1(16) . . ? C01E C00T C020 116.2(15) . . ? C01G C00Z C015 122.4(19) . . ? C01G C00Z O23 119.1(16) . . ? C015 C00Z O23 117.2(17) . . ? C01P C01B C03J 118.3(17) . . ? C01P C01B C01S 123.1(17) . . ? C03J C01B C01S 118.6(15) . . ? C037 C01C O17 120.7(18) . . ? C037 C01C C023 119.1(18) . . ? O17 C01C C023 119.9(16) . . ? O3 C01D O4 122.2(19) . . ? O3 C01D C01X 125(2) . . ? O4 C01D C01X 112.5(18) . . ? C02C C01E C00T 120.9(15) . . ? C02C C01E H01E 119.6 . . ? C00T C01E H01E 119.6 . . ? O20 C01F O21 122(2) . . ? O20 C01F C03U 126.1(19) . . ? O21 C01F C03U 111.6(18) . . ? C00Z C01G O21 121.4(19) . . ? C00Z C01G C01L 121.7(18) . . ? O21 C01G C01L 116.8(17) . . ? O22 C01H O23 121.0(19) . . ? O22 C01H C03K 126.8(19) . . ? O23 C01H C03K 112.1(18) . . ? C03O C01I C038 105(2) . . ? C03O C01I C01N 109.3(19) . . ? C038 C01I C01N 113(2) . . ? C03O C01I C03E 116(2) . . ? C038 C01I C03E 104.3(18) . . ? C01N C01I C03E 108.6(19) . . ? C0 C01J C019 116.5(19) . . ? C0 C01J C03L 124.9(17) . . ? C019 C01J C03L 118.5(19) . . ? C029 C01K C01O 115(2) . . ? C029 C01K C02R 108.5(18) . . ? C01O C01K C02R 109.2(18) . . ? C029 C01K C02X 107.9(16) . . ? C01O C01K C02X 104.6(17) . . ? C02R C01K C02X 111.7(19) . . ? C01U C01L C01G 117.9(17) . . ? C01U C01L C02G 121.7(18) . . ? C01G C01L C02G 120.3(17) . . ? C02L C01N C019 117(2) . . ? C02L C01N C01I 120(2) . . ? C019 C01N C01I 123(2) . . ? C01K C01O H01A 109.5 . . ? C01K C01O H01B 109.5 . . ? H01A C01O H01B 109.5 . . ? C01K C01O H01C 109.5 . . ? H01A C01O H01C 109.5 . . ? H01B C01O H01C 109.5 . . ? C01B C01P C025 127.2(19) . . ? C01B C01P H01P 116.4 . . ? C025 C01P H01P 116.4 . . ? O5 C01Q O6 121(2) . . ? O5 C01Q C02S 125(3) . . ? O6 C01Q C02S 114(2) . . ? C017 C01S C01B 118.1(16) . . ? C017 C01S C026 110.1(15) . . ? C01B C01S C026 106.4(16) . . ? C017 C01S H01S 107.3 . . ? C01B C01S H01S 107.2 . . ? C026 C01S H01S 107.3 . . ? O9 C01T C02Z 116.8(19) . . ? O9 C01T C025 123.5(16) . . ? C02Z C01T C025 119.1(18) . . ? C01L C01U C02T 121(2) . . ? C01L C01U H01U 119.3 . . ? C02T C01U H01U 119.3 . . ? O1 C01V O2 122.7(19) . . ? O1 C01V C03A 129(2) . . ? O2 C01V C03A 108(2) . . ? C02U C01W C03S 116(2) . . ? C02U C01W C02M 102(2) . . ? C03S C01W C02M 110(2) . . ? C02U C01W C034 108(2) . . ? C03S C01W C034 114(2) . . ? C02M C01W C034 105(2) . . ? C01D C01X H01D 109.5 . . ? C01D C01X H01F 109.5 . . ? H01D C01X H01F 109.5 . . ? C01D C01X H01G 109.4 . . ? H01D C01X H01G 109.5 . . ? H01F C01X H01G 109.5 . . ? C02K C01Y C017 123.1(17) . . ? C02K C01Y H01Y 118.5 . . ? C017 C01Y H01Y 118.5 . . ? C027 C01Z O27 117(2) . . ? C027 C01Z C02B 122(2) . . ? O27 C01Z C02B 120.2(18) . . ? C016 C02A C030 110(2) . . ? C016 C02A C02B 122(2) . . ? C030 C02A C02B 106(2) . . ? C016 C02A C04N 108(2) . . ? C030 C02A C04N 105(2) . . ? C02B C02A C04N 105(2) . . ? C02W C02B C01Z 117.9(19) . . ? C02W C02B C02A 121(2) . . ? C01Z C02B C02A 121(2) . . ? C021 C02C C01E 119.2(15) . . ? C021 C02C C022 120.3(14) . . ? C01E C02C C022 120.4(14) . . ? O14 C02D O15 116(2) . . ? O14 C02D C028 126(2) . . ? O15 C02D C028 117(2) . . ? C02L C02E C0 117(2) . . ? C02L C02E C022 121.0(16) . . ? C0 C02E C022 121.6(17) . . ? O19 C02F C029 120.3(18) . . ? O19 C02F C02K 115.4(17) . . ? C029 C02F C02K 124(2) . . ? C049 C02G C01L 110.5(17) . . ? C049 C02G C03Y 115.4(16) . . ? C01L C02G C03Y 116.4(16) . . ? C049 C02G H02G 104.3 . . ? C01L C02G H02G 104.3 . . ? C03Y C02G H02G 104.3 . . ? O16 C02H O17 121.1(17) . . ? O16 C02H C03W 129.5(18) . . ? O17 C02H C03W 109.3(16) . . ? O12 C02I O13 121.3(18) . . ? O12 C02I C03M 122(3) . . ? O13 C02I C03M 117(2) . . ? C01Y C02K C02F 116.0(17) . . ? C01Y C02K C047 122.1(17) . . ? C02F C02K C047 122(2) . . ? C02E C02L C01N 122(2) . . ? C02E C02L H02L 119.0 . . ? C01N C02L H02L 119.0 . . ? C01W C02M H02A 109.5 . . ? C01W C02M H02B 109.4 . . ? H02A C02M H02B 109.5 . . ? C01W C02M H02C 109.5 . . ? H02A C02M H02C 109.5 . . ? H02B C02M H02C 109.5 . . ? C047 C02N H02D 109.5 . . ? C047 C02N H02E 109.5 . . ? H02D C02N H02E 109.5 . . ? C047 C02N H02F 109.5 . . ? H02D C02N H02F 109.5 . . ? H02E C02N H02F 109.5 . . ? C03C C02O H02H 120.1 . . ? C03C C02O H02I 119.9 . . ? H02H C02O H02I 120.0 . . ? C021 C02Q O4 118.4(15) . . ? C021 C02Q C018 120.7(16) . . ? O4 C02Q C018 120.9(16) . . ? C01K C02R H02J 109.5 . . ? C01K C02R H02K 109.4 . . ? H02J C02R H02K 109.5 . . ? C01K C02R H02M 109.5 . . ? H02J C02R H02M 109.5 . . ? H02K C02R H02M 109.5 . . ? C01Q C02S H02N 109.5 . . ? C01Q C02S H02O 109.5 . . ? H02N C02S H02O 109.5 . . ? C01Q C02S H02P 109.4 . . ? H02N C02S H02P 109.5 . . ? H02O C02S H02P 109.5 . . ? C01U C02T C015 117.4(19) . . ? C01U C02T C022 125(2) . . ? C015 C02T C022 117.6(18) . . ? C01W C02U H02Q 109.5 . . ? C01W C02U H02R 109.4 . . ? H02Q C02U H02R 109.5 . . ? C01W C02U H02S 109.5 . . ? H02Q C02U H02S 109.5 . . ? H02R C02U H02S 109.5 . . ? C02Y C02V C03Q 117(2) . . ? C02Y C02V H02V 121.3 . . ? C03Q C02V H02V 121.3 . . ? C02B C02W C03Y 119(2) . . ? C02B C02W H02W 120.6 . . ? C03Y C02W H02W 120.6 . . ? C01K C02X H02T 109.5 . . ? C01K C02X H02U 109.5 . . ? H02T C02X H02U 109.5 . . ? C01K C02X H02X 109.4 . . ? H02T C02X H02X 109.5 . . ? H02U C02X H02X 109.5 . . ? C024 C02Y C02V 121(2) . . ? C024 C02Y C036 122(2) . . ? C02V C02Y C036 117(2) . . ? O11 C02Z C01T 119.8(19) . . ? O11 C02Z C03J 121.6(17) . . ? C01T C02Z C03J 119(2) . . ? C01V C03A H03A 109.4 . . ? C01V C03A H03B 109.5 . . ? H03A C03A H03B 109.5 . . ? C01V C03A H03C 109.5 . . ? H03A C03A H03C 109.5 . . ? H03B C03A H03C 109.5 . . ? C047 C03B H03D 109.4 . . ? C047 C03B H03E 109.5 . . ? H03D C03B H03E 109.5 . . ? C047 C03B H03F 109.5 . . ? H03D C03B H03F 109.5 . . ? H03E C03B H03F 109.5 . . ? O10 C03C O11 122(2) . . ? O10 C03C C02O 126(2) . . ? O11 C03C C02O 112(2) . . ? C01I C03E H03G 109.5 . . ? C01I C03E H03H 109.4 . . ? H03G C03E H03H 109.5 . . ? C01I C03E H03I 109.5 . . ? H03G C03E H03I 109.5 . . ? H03H C03E H03I 109.5 . . ? C026 C03G C049 124.2(19) . . ? C026 C03G H03J 117.9 . . ? C049 C03G H03J 117.9 . . ? C03L C03I H03K 109.4 . . ? C03L C03I H03L 109.5 . . ? H03K C03I H03L 109.5 . . ? C03L C03I H03M 109.5 . . ? H03K C03I H03M 109.5 . . ? H03L C03I H03M 109.5 . . ? C01B C03J O13 125.8(17) . . ? C01B C03J C02Z 120.9(17) . . ? O13 C03J C02Z 112.7(18) . . ? C01H C03K H03N 109.4 . . ? C01H C03K H03O 109.5 . . ? H03N C03K H03O 109.5 . . ? C01H C03K H03P 109.5 . . ? H03N C03K H03P 109.5 . . ? H03O C03K H03P 109.5 . . ? C03I C03L C01J 116.6(18) . . ? C03I C03L C044 107(2) . . ? C01J C03L C044 108.0(17) . . ? C03I C03L C031 108(2) . . ? C01J C03L C031 111.5(17) . . ? C044 C03L C031 105.2(18) . . ? C02I C03M H03Q 120.0 . . ? C02I C03M H03R 120.0 . . ? H03Q C03M H03R 120.0 . . ? C01I C03O H03S 109.5 . . ? C01I C03O H03T 109.4 . . ? H03S C03O H03T 109.5 . . ? C01I C03O H03U 109.5 . . ? H03S C03O H03U 109.5 . . ? H03T C03O H03U 109.5 . . ? C03Q C03 C03S 122(2) . . ? C03Q C03 H03 119.0 . . ? C03S C03 H03 119.0 . . ? C03 C03Q C02V 121(2) . . ? C03 C03Q C020 121(2) . . ? C02V C03Q C020 118.1(19) . . ? O25 C03R O24 120.8(19) . . ? O25 C03R C04J 127(2) . . ? O24 C03R C04J 112(2) . . ? C024 C03S C03 113.3(19) . . ? C024 C03S C01W 127(2) . . ? C03 C03S C01W 119(2) . . ? C047 C03T H03W 109.4 . . ? C047 C03T H03X 109.5 . . ? H03W C03T H03X 109.5 . . ? C047 C03T H03Y 109.5 . . ? H03W C03T H03Y 109.5 . . ? H03X C03T H03Y 109.5 . . ? C01F C03U H03Z 109.5 . . ? C01F C03U H034 109.4 . . ? H03Z C03U H034 109.5 . . ? C01F C03U H035 109.5 . . ? H03Z C03U H035 109.5 . . ? H034 C03U H035 109.5 . . ? C017 C03V C029 119(2) . . ? C017 C03V H03V 120.4 . . ? C029 C03V H03V 120.4 . . ? C02H C03W H013 109.5 . . ? C02H C03W H014 109.5 . . ? H013 C03W H014 109.5 . . ? C02H C03W H015 109.5 . . ? H013 C03W H015 109.5 . . ? H014 C03W H015 109.5 . . ? O26 C03X O18 122(2) . . ? O26 C03X C04G 123(3) . . ? O18 C03X C04G 115(3) . . ? C039 C03Y C02W 124(2) . . ? C039 C03Y C02G 118.6(17) . . ? C02W C03Y C02G 117.6(18) . . ? C03X C04G H04E 109.5 . . ? C03X C04G H04F 109.5 . . ? H04E C04G H04F 109.5 . . ? C03X C04G H04G 109.4 . . ? H04E C04G H04G 109.5 . . ? H04F C04G H04G 109.5 . . ? C03R C04J H04H 109.5 . . ? C03R C04J H04I 109.4 . . ? H04H C04J H04I 109.5 . . ? C03R C04J H04J 109.5 . . ? H04H C04J H04J 109.5 . . ? H04I C04J H04J 109.5 . . ? C02A C04N H04N 109.5 . . ? C02A C04N H04O 109.5 . . ? H04N C04N H04O 109.5 . . ? C02A C04N H04P 109.4 . . ? H04N C04N H04P 109.5 . . ? H04O C04N H04P 109.5 . . ? C036 C04O H04Q 109.5 . . ? C036 C04O H04R 109.5 . . ? H04Q C04O H04R 109.5 . . ? C036 C04O H04S 109.5 . . ? H04Q C04O H04S 109.5 . . ? H04R C04O H04S 109.5 . . ? O24 C015 C00Z 122.7(18) . . ? O24 C015 C02T 118.7(17) . . ? C00Z C015 C02T 118.5(18) . . ? C02A C016 H01H 109.5 . . ? C02A C016 H01I 109.5 . . ? H01H C016 H01I 109.5 . . ? C02A C016 H010 109.4 . . ? H01H C016 H010 109.5 . . ? H01I C016 H010 109.5 . . ? C03V C017 C01Y 119.7(19) . . ? C03V C017 C01S 122.9(17) . . ? C01Y C017 C01S 117.4(16) . . ? C00T C018 O6 123.9(17) . . ? C00T C018 C02Q 120.5(18) . . ? O6 C018 C02Q 115.5(16) . . ? O28 C019 C01J 118.8(19) . . ? O28 C019 C01N 118.6(19) . . ? C01J C019 C01N 123(2) . . ? C025 C020 C03Q 109.5(14) . . ? C025 C020 C00T 115.9(17) . . ? C03Q C020 C00T 122.9(16) . . ? C025 C020 H020 101.5 . . ? C03Q C020 H020 101.5 . . ? C00T C020 H020 101.5 . . ? O2 C021 C02Q 121.9(16) . . ? O2 C021 C02C 118.3(16) . . ? C02Q C021 C02C 119.8(16) . . ? C02E C022 C02C 114.1(14) . . ? C02E C022 C02T 116.3(16) . . ? C02C C022 C02T 111.6(15) . . ? C02E C022 H022 104.4 . . ? C02C C022 H022 104.4 . . ? C02T C022 H022 104.4 . . ? C026 C023 C01C 120.7(19) . . ? C026 C023 O15 122.5(18) . . ? C01C C023 O15 116.6(16) . . ? C02Y C024 C03S 125(2) . . ? C02Y C024 O7 123(2) . . ? C03S C024 O7 112(2) . . ? C01P C025 C01T 115.9(17) . . ? C01P C025 C020 127(2) . . ? C01T C025 C020 116.8(18) . . ? C023 C026 C03G 118.6(19) . . ? C023 C026 C01S 117.8(17) . . ? C03G C026 C01S 123.5(18) . . ? C01Z C027 C039 119(2) . . ? C01Z C027 C033 124(2) . . ? C039 C027 C033 116.7(19) . . ? C02D C028 H02Y 109.5 . . ? C02D C028 H02Z 109.5 . . ? H02Y C028 H02Z 109.5 . . ? C02D C028 H019 109.4 . . ? H02Y C028 H019 109.5 . . ? H02Z C028 H019 109.5 . . ? C02F C029 C03V 118.0(18) . . ? C02F C029 C01K 126(2) . . ? C03V C029 C01K 116(2) . . ? C02A C030 H01J 109.5 . . ? C02A C030 H01K 109.5 . . ? H01J C030 H01K 109.5 . . ? C02A C030 H01L 109.5 . . ? H01J C030 H01L 109.5 . . ? H01K C030 H01L 109.5 . . ? C03L C031 H01M 109.5 . . ? C03L C031 H01N 109.5 . . ? H01M C031 H01N 109.5 . . ? C03L C031 H01O 109.5 . . ? H01M C031 H01O 109.5 . . ? H01N C031 H01O 109.5 . . ? C045 C032 H01Q 109.4 . . ? C045 C032 H01R 109.5 . . ? H01Q C032 H01R 109.5 . . ? C045 C032 H01T 109.5 . . ? H01Q C032 H01T 109.5 . . ? H01R C032 H01T 109.5 . . ? C035 C033 C027 114(2) . . ? C035 C033 C048 110(2) . . ? C027 C033 C048 113(2) . . ? C035 C033 C042 112(3) . . ? C027 C033 C042 104(2) . . ? C048 C033 C042 103(2) . . ? C01W C034 H01V 109.5 . . ? C01W C034 H01W 109.5 . . ? H01V C034 H01W 109.5 . . ? C01W C034 H01X 109.4 . . ? H01V C034 H01X 109.5 . . ? H01W C034 H01X 109.5 . . ? C033 C035 H01Z 109.5 . . ? C033 C035 H011 109.5 . . ? H01Z C035 H011 109.5 . . ? C033 C035 H012 109.5 . . ? H01Z C035 H012 109.5 . . ? H011 C035 H012 109.5 . . ? C04O C036 C041 112(2) . . ? C04O C036 C043 110(2) . . ? C041 C036 C043 103(2) . . ? C04O C036 C02Y 111(2) . . ? C041 C036 C02Y 113(2) . . ? C043 C036 C02Y 108(2) . . ? C01C C037 C049 123.3(18) . . ? C01C C037 O18 120.8(16) . . ? C049 C037 O18 115.9(16) . . ? C01I C038 H023 109.5 . . ? C01I C038 H024 109.4 . . ? H023 C038 H024 109.5 . . ? C01I C038 H025 109.5 . . ? H023 C038 H025 109.5 . . ? H024 C038 H025 109.5 . . ? C03Y C039 C027 118.0(18) . . ? C03Y C039 H039 121.0 . . ? C027 C039 H039 121.0 . . ? C036 C041 H04U 109.5 . . ? C036 C041 H04V 109.5 . . ? H04U C041 H04V 109.5 . . ? C036 C041 H04W 109.4 . . ? H04U C041 H04W 109.5 . . ? H04V C041 H04W 109.5 . . ? C033 C042 H04Z 109.5 . . ? C033 C042 H04X 109.5 . . ? H04Z C042 H04X 109.5 . . ? C033 C042 H04Y 109.5 . . ? H04Z C042 H04Y 109.5 . . ? H04X C042 H04Y 109.5 . . ? C036 C043 H041 109.5 . . ? C036 C043 H042 109.5 . . ? H041 C043 H042 109.5 . . ? C036 C043 H043 109.5 . . ? H041 C043 H043 109.5 . . ? H042 C043 H043 109.5 . . ? C03L C044 H028 109.5 . . ? C03L C044 H029 109.5 . . ? H028 C044 H029 109.5 . . ? C03L C044 H030 109.5 . . ? H028 C044 H030 109.5 . . ? H029 C044 H030 109.5 . . ? O8 C045 O9 122(2) . . ? O8 C045 C032 123(2) . . ? O9 C045 C032 115(2) . . ? C02K C047 C03B 112.8(18) . . ? C02K C047 C03T 111(2) . . ? C03B C047 C03T 111(2) . . ? C02K C047 C02N 108.3(19) . . ? C03B C047 C02N 106(2) . . ? C03T C047 C02N 107.8(19) . . ? C033 C048 H031 109.4 . . ? C033 C048 H032 109.5 . . ? H031 C048 H032 109.5 . . ? C033 C048 H033 109.5 . . ? H031 C048 H033 109.5 . . ? H032 C048 H033 109.5 . . ? C03G C049 C037 113.9(17) . . ? C03G C049 C02G 124.3(17) . . ? C037 C049 C02G 121.9(17) . . ? Cl2 C1CL Cl3 113.7(17) . . ? Cl2 C1CL Cl1 109.3(16) . . ? Cl3 C1CL Cl1 110.9(15) . . ? Cl2 C1CL H1CL 107.6 . . ? Cl3 C1CL H1CL 107.6 . . ? Cl1 C1CL H1CL 107.5 . . ? Cl4 C2CL Cl5 107.0(13) . . ? Cl4 C2CL Cl6 105.3(14) . . ? Cl5 C2CL Cl6 105.6(15) . . ? Cl4 C2CL H2CL 112.8 . . ? Cl5 C2CL H2CL 112.8 . . ? Cl6 C2CL H2CL 112.8 . . ? Cl9 C3CL Cl7 115.7(19) . . ? Cl9 C3CL Cl8 115.2(18) . . ? Cl7 C3CL Cl8 109.5(15) . . ? Cl9 C3CL H3CL 105.1 . . ? Cl7 C3CL H3CL 105.1 . . ? Cl8 C3CL H3CL 105.1 . . ? Cl10 C4CL Cl12 115.0(19) . . ? Cl10 C4CL Cl11 109.4(18) . . ? Cl12 C4CL Cl11 107.4(17) . . ? Cl10 C4CL H4CL 108.3 . . ? Cl12 C4CL H4CL 108.3 . . ? Cl11 C4CL H4CL 108.3 . . ? Cl14 C5CL Cl13 132(3) . . ? Cl0B C5CL Cl0C 98(2) . . ? Cl14 C5CL Cl15 101(2) . . ? Cl13 C5CL Cl15 93(2) . . ? Cl14 C5CL H5CL 109.4 . . ? Cl13 C5CL H5CL 109.4 . . ? Cl15 C5CL H5CL 109.4 . . ? Cl18 C6CL Cl16 129(3) . . ? Cl18 C6CL Cl17 109(3) . . ? Cl16 C6CL Cl17 112(3) . . ? Cl18 C6CL H6CL 100.5 . . ? Cl16 C6CL H6CL 100.5 . . ? Cl17 C6CL H6CL 100.5 . . ? Cl19 C7CL Cl20 150(4) . . ? Cl19 C7CL Cl21 122(3) . . ? Cl20 C7CL Cl21 63(3) . . ? Cl19 C7CL H7CL 103.4 . . ? Cl20 C7CL H7CL 103.5 . . ? Cl21 C7CL H7CL 103.4 . . ? C021 O2 C01V 116.4(16) . . ? C01D O4 C02Q 118.0(14) . . ? C01Q O6 C018 117.0(17) . . ? C024 O7 H7O 109.5 . . ? C045 O9 C01T 123.6(16) . . ? C03C O11 C02Z 119.9(16) . . ? C02I O13 C03J 119.0(15) . . ? C02D O15 C023 122.1(17) . . ? C02H O17 C01C 114.7(14) . . ? C03X O18 C037 120.6(17) . . ? C02F O19 H19O 109.5 . . ? C01F O21 C01G 118.3(15) . . ? C01H O23 C00Z 117.4(14) . . ? C03R O24 C015 120.0(16) . . ? C01Z O27 H27O 109.9 . . ? C019 O28 H28O 109.5 . . ? C6CL Cl16 Cl20 99(2) . . ? C7CL Cl20 Cl21 64(3) . . ? C7CL Cl20 Cl16 111(4) . . ? Cl21 Cl20 Cl16 134(4) . . ? Cl20 Cl21 C7CL 54(3) . . ? 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 C0 C01J 1.36(3) . ? C0 C02E 1.40(3) . ? C0 H0 0.9500 . ? C00T C018 1.37(3) . ? C00T C01E 1.41(3) . ? C00T C020 1.54(3) . ? C00Z C01G 1.30(3) . ? C00Z C015 1.37(3) . ? C00Z O23 1.38(2) . ? C01B C01P 1.34(2) . ? C01B C03J 1.34(3) . ? C01B C01S 1.52(3) . ? C01C C037 1.33(3) . ? C01C O17 1.38(2) . ? C01C C023 1.40(3) . ? C01D O3 1.18(2) . ? C01D O4 1.33(2) . ? C01D C01X 1.44(3) . ? C01E C02C 1.40(2) . ? C01E H01E 0.9500 . ? C01F O20 1.19(3) . ? C01F O21 1.36(2) . ? C01F C03U 1.50(3) . ? C01G O21 1.39(2) . ? C01G C01L 1.41(3) . ? C01H O22 1.21(2) . ? C01H O23 1.37(2) . ? C01H C03K 1.48(3) . ? C01I C03O 1.48(4) . ? C01I C038 1.53(3) . ? C01I C01N 1.53(3) . ? C01I C03E 1.54(3) . ? C01J C019 1.40(3) . ? C01J C03L 1.51(3) . ? C01K C029 1.52(3) . ? C01K C01O 1.54(3) . ? C01K C02R 1.57(3) . ? C01K C02X 1.58(3) . ? C01L C01U 1.37(3) . ? C01L C02G 1.54(3) . ? C01N C02L 1.40(3) . ? C01N C019 1.43(3) . ? C01O H01A 0.9800 . ? C01O H01B 0.9800 . ? C01O H01C 0.9800 . ? C01P C025 1.36(3) . ? C01P H01P 0.9500 . ? C01Q O5 1.27(3) . ? C01Q O6 1.33(3) . ? C01Q C02S 1.45(3) . ? C01S C017 1.49(3) . ? C01S C026 1.63(3) . ? C01S H01S 1.0000 . ? C01T O9 1.37(2) . ? C01T C02Z 1.41(3) . ? C01T C025 1.44(3) . ? C01U C02T 1.41(3) . ? C01U H01U 0.9500 . ? C01V O1 1.17(3) . ? C01V O2 1.41(3) . ? C01V C03A 1.54(3) . ? C01W C02U 1.47(4) . ? C01W C03S 1.48(3) . ? C01W C02M 1.54(4) . ? C01W C034 1.59(4) . ? C01X H01D 0.9800 . ? C01X H01F 0.9800 . ? C01X H01G 0.9800 . ? C01Y C02K 1.36(3) . ? C01Y C017 1.41(3) . ? C01Y H01Y 0.9500 . ? C01Z C027 1.34(3) . ? C01Z O27 1.36(3) . ? C01Z C02B 1.47(3) . ? C02A C016 1.37(3) . ? C02A C030 1.53(3) . ? C02A C02B 1.57(4) . ? C02A C04N 1.62(4) . ? C02B C02W 1.41(3) . ? C02C C021 1.39(2) . ? C02C C022 1.51(2) . ? C02D O14 1.24(3) . ? C02D O15 1.30(3) . ? C02D C028 1.47(3) . ? C02E C02L 1.39(3) . ? C02E C022 1.51(3) . ? C02F O19 1.37(3) . ? C02F C029 1.37(3) . ? C02F C02K 1.43(3) . ? C02G C049 1.51(3) . ? C02G C03Y 1.55(3) . ? C02G H02G 1.0000 . ? C02H O16 1.18(2) . ? C02H O17 1.36(2) . ? C02H C03W 1.53(3) . ? C02I O12 1.25(3) . ? C02I O13 1.33(3) . ? C02I C03M 1.47(3) . ? C02K C047 1.54(3) . ? C02L H02L 0.9500 . ? C02M H02A 0.9800 . ? C02M H02B 0.9800 . ? C02M H02C 0.9800 . ? C02N C047 1.56(3) . ? C02N H02D 0.9800 . ? C02N H02E 0.9800 . ? C02N H02F 0.9800 . ? C02O C03C 1.41(3) . ? C02O H02H 0.9500 . ? C02O H02I 0.9500 . ? C02Q C021 1.37(3) . ? C02Q O4 1.41(2) . ? C02Q C018 1.41(3) . ? C02R H02J 0.9800 . ? C02R H02K 0.9800 . ? C02R H02M 0.9800 . ? C02S H02N 0.9800 . ? C02S H02O 0.9800 . ? C02S H02P 0.9800 . ? C02T C015 1.44(3) . ? C02T C022 1.54(3) . ? C02U H02Q 0.9800 . ? C02U H02R 0.9800 . ? C02U H02S 0.9800 . ? C02V C02Y 1.37(3) . ? C02V C03Q 1.41(3) . ? C02V H02V 0.9500 . ? C02W C03Y 1.45(3) . ? C02W H02W 0.9500 . ? C02X H02T 0.9800 . ? C02X H02U 0.9800 . ? C02X H02X 0.9800 . ? C02Y C024 1.37(3) . ? C02Y C036 1.61(4) . ? C02Z O11 1.38(2) . ? C02Z C03J 1.44(3) . ? C03A H03A 0.9800 . ? C03A H03B 0.9800 . ? C03A H03C 0.9800 . ? C03B C047 1.55(3) . ? C03B H03D 0.9800 . ? C03B H03E 0.9800 . ? C03B H03F 0.9800 . ? C03C O10 1.23(3) . ? C03C O11 1.35(3) . ? C03E H03G 0.9800 . ? C03E H03H 0.9800 . ? C03E H03I 0.9800 . ? C03G C026 1.35(3) . ? C03G C049 1.39(3) . ? C03G H03J 0.9500 . ? C03I C03L 1.46(3) . ? C03I H03K 0.9800 . ? C03I H03L 0.9800 . ? C03I H03M 0.9800 . ? C03J O13 1.43(2) . ? C03K H03N 0.9800 . ? C03K H03O 0.9800 . ? C03K H03P 0.9800 . ? C03L C044 1.54(3) . ? C03L C031 1.61(3) . ? C03M H03Q 0.9500 . ? C03M H03R 0.9500 . ? C03O H03S 0.9800 . ? C03O H03T 0.9800 . ? C03O H03U 0.9800 . ? C03 C03Q 1.37(3) . ? C03 C03S 1.46(3) . ? C03 H03 0.9500 . ? C03Q C020 1.50(3) . ? C03R O25 1.21(3) . ? C03R O24 1.34(3) . ? C03R C04J 1.38(3) . ? C03S C024 1.39(3) . ? C03T C047 1.56(3) . ? C03T H03W 0.9800 . ? C03T H03X 0.9800 . ? C03T H03Y 0.9800 . ? C03U H03Z 0.9800 . ? C03U H034 0.9800 . ? C03U H035 0.9800 . ? C03V C017 1.40(3) . ? C03V C029 1.43(3) . ? C03V H03V 0.9500 . ? C03W H013 0.9800 . ? C03W H014 0.9800 . ? C03W H015 0.9800 . ? C03X O26 1.24(3) . ? C03X O18 1.26(3) . ? C03X C04G 1.52(4) . ? C03Y C039 1.33(3) . ? C04G H04E 0.9800 . ? C04G H04F 0.9800 . ? C04G H04G 0.9800 . ? C04J H04H 0.9800 . ? C04J H04I 0.9800 . ? C04J H04J 0.9800 . ? C04N H04N 0.9800 . ? C04N H04O 0.9800 . ? C04N H04P 0.9800 . ? C04O C036 1.51(4) . ? C04O H04Q 0.9800 . ? C04O H04R 0.9800 . ? C04O H04S 0.9800 . ? C015 O24 1.37(2) . ? C016 H01H 0.9800 . ? C016 H01I 0.9800 . ? C016 H010 0.9800 . ? C018 O6 1.40(3) . ? C019 O28 1.38(3) . ? C020 C025 1.46(3) . ? C020 H020 1.0000 . ? C021 O2 1.37(2) . ? C022 H022 1.0000 . ? C023 C026 1.35(3) . ? C023 O15 1.42(3) . ? C024 O7 1.40(3) . ? C027 C039 1.52(3) . ? C027 C033 1.53(4) . ? C028 H02Y 0.9800 . ? C028 H02Z 0.9800 . ? C028 H019 0.9800 . ? C030 H01J 0.9800 . ? C030 H01K 0.9800 . ? C030 H01L 0.9800 . ? C031 H01M 0.9800 . ? C031 H01N 0.9800 . ? C031 H01O 0.9800 . ? C032 C045 1.51(3) . ? C032 H01Q 0.9800 . ? C032 H01R 0.9800 . ? C032 H01T 0.9800 . ? C033 C035 1.39(4) . ? C033 C048 1.55(4) . ? C033 C042 1.68(4) . ? C034 H01V 0.9800 . ? C034 H01W 0.9800 . ? C034 H01X 0.9800 . ? C035 H01Z 0.9800 . ? C035 H011 0.9800 . ? C035 H012 0.9800 . ? C036 C041 1.51(3) . ? C036 C043 1.57(4) . ? C037 C049 1.41(3) . ? C037 O18 1.44(2) . ? C038 H023 0.9800 . ? C038 H024 0.9800 . ? C038 H025 0.9800 . ? C039 H039 0.9500 . ? C041 H04U 0.9800 . ? C041 H04V 0.9800 . ? C041 H04W 0.9800 . ? C042 H04Z 0.9800 . ? C042 H04X 0.9800 . ? C042 H04Y 0.9800 . ? C043 H041 0.9800 . ? C043 H042 0.9800 . ? C043 H043 0.9800 . ? C044 H028 0.9800 . ? C044 H029 0.9800 . ? C044 H030 0.9800 . ? C045 O8 1.23(3) . ? C045 O9 1.28(3) . ? C048 H031 0.9800 . ? C048 H032 0.9800 . ? C048 H033 0.9800 . ? C1CL Cl2 1.69(3) . ? C1CL Cl3 1.72(3) . ? C1CL Cl1 1.75(3) . ? C1CL H1CL 1.0000 . ? C2CL Cl4 1.79(3) . ? C2CL Cl5 1.80(3) . ? C2CL Cl6 1.81(3) . ? C2CL H2CL 1.0000 . ? C3CL Cl9 1.68(3) . ? C3CL Cl7 1.74(3) . ? C3CL Cl8 1.76(3) . ? C3CL H3CL 1.0000 . ? C4CL Cl10 1.65(4) . ? C4CL Cl12 1.74(3) . ? C4CL Cl11 1.75(3) . ? C4CL H4CL 1.0000 . ? C5CL Cl14 1.54(4) . ? C5CL Cl13 1.55(4) . ? C5CL Cl0B 1.68(5) . ? C5CL Cl0C 1.94(5) . ? C5CL Cl15 2.17(4) . ? C5CL H5CL 1.0000 . ? C6CL Cl18 1.60(6) . ? C6CL Cl16 1.67(5) . ? C6CL Cl17 1.97(5) . ? C6CL H6CL 1.0000 . ? C7CL Cl19 1.42(5) . ? C7CL Cl20 1.49(7) . ? C7CL Cl21 1.66(5) . ? C7CL H7CL 1.0000 . ? O7 H7O 0.8400 . ? O19 H19O 0.8400 . ? O27 H27O 0.8437 . ? O28 H28O 0.8400 . ? Cl16 Cl20 2.31(7) . ? Cl20 Cl21 1.64(7) . ?