#------------------------------------------------------------------------------ #$Date: 2020-04-05 13:25:28 +0300 (Sun, 05 Apr 2020) $ #$Revision: 250213 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557334.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_1557334 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_issue 10 _journal_name_full 'Chemical science' _journal_page_first 2614 _journal_page_last 2620 _journal_paper_doi 10.1039/d0sc00651c _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C108.36 H122.64 Cl2.26 O20' _chemical_formula_weight 1825.32 _chemical_name_common rccc-2[Ox2] _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _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 90 _cell_angle_beta 90.699(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.532(3) _cell_length_b 19.643(3) _cell_length_c 25.299(4) _cell_measurement_reflns_used 9809 _cell_measurement_temperature 113(2) _cell_measurement_theta_max 24.58 _cell_measurement_theta_min 2.29 _cell_volume 10699(3) _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 0.967 _diffrn_measured_fraction_theta_max 0.967 _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 0.0501 _diffrn_reflns_av_unetI/netI 0.0509 _diffrn_reflns_Laue_measured_fraction_full 0.967 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 55129 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 24.811 _diffrn_reflns_theta_max 24.811 _diffrn_reflns_theta_min 1.312 _exptl_absorpt_coefficient_mu 0.131 _exptl_absorpt_correction_T_max 0.7332 _exptl_absorpt_correction_T_min 0.6066 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrystalClear (Rigaku, 1997--2002) ; _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.133 _exptl_crystal_description Platelet _exptl_crystal_F_000 3885 _exptl_crystal_size_max 0.464 _exptl_crystal_size_mid 0.249 _exptl_crystal_size_min 0.067 _refine_diff_density_max 1.370 _refine_diff_density_min -0.747 _refine_diff_density_rms 0.175 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.407 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1285 _refine_ls_number_reflns 17844 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 2.407 _refine_ls_R_factor_all 0.1886 _refine_ls_R_factor_gt 0.1723 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.005 _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 0.5178 _refine_ls_wR_factor_ref 0.5261 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14732 _reflns_number_total 17844 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00651c2.cif _cod_data_source_block shelx_CCDC2 _cod_depositor_comments 'Adding full bibliography for 1557331--1557337.cif.' _cod_original_cell_volume 10700(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557334 _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 0.942 _shelx_estimated_absorpt_t_max 0.991 _shelx_res_file ; TITL Jon201808a@113K2_0m in P2(1)/c shelx.res created by SHELXL-2018/1 at 21:11:03 on 17-Aug-2018 CELL 0.71073 21.5317 19.6434 25.2992 90.000 90.699 90.000 ZERR 4.00 0.0032 0.0028 0.0038 0.000 0.004 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H O Cl UNIT 433.445 490.56 80 9.05916 TEMP -160.000 ACTA L.S. 100 FMAP 2 PLAN 100 0 0.00 HTAB size 0.464 0.249 .067 BOND $H CONF list 6 WGHT 0.200000 SWAT 1.600323 2.8525 FVAR 0.04660 0.39591 0.35132 0.78487 0.72399 4.64268 0.42104 FVAR 0.51196 0.90000 0.53296 0.33507 0.43832 0.15748 0.33444 FVAR 0.32459 0.90000 0.90000 mole 0 Part 1 C00A 1 0.410605 0.121294 0.510556 21.00000 0.04868 0.05271 = 0.04571 0.00522 0.01811 0.01596 AFIX 13 H00A 2 0.396710 0.156992 0.535991 21.00000 -1.20000 AFIX 0 CL1A 4 0.433817 0.162719 0.450145 21.00000 0.05052 0.06024 = 0.03246 -0.00861 -0.00291 0.00522 CL2A 4 0.347942 0.069287 0.495556 21.00000 0.10745 0.12443 = 0.09719 -0.07354 0.05947 -0.06092 CL3A 4 0.473073 0.079971 0.537561 21.00000 0.10351 0.11828 = 0.07157 0.04457 0.02164 0.06870 Part 2 C00B 1 0.444304 0.133139 0.514325 31.00000 0.05241 AFIX 13 H00B 2 0.434511 0.171821 0.538530 31.00000 -1.20000 AFIX 0 CL1B 4 0.399834 0.140264 0.458637 31.00000 0.09080 0.06303 = 0.03181 -0.01489 -0.01464 0.02813 CL2B 4 0.525441 0.133357 0.501527 31.00000 0.06350 0.07507 = 0.16765 -0.02998 0.02177 0.01053 CL3B 4 0.428855 0.052915 0.548492 31.00000 0.08024 0.05161 = 0.07368 0.01172 -0.01086 0.01070 Part 0 Mole 1 mole 2 C01 1 0.751281 -0.037695 0.499133 71.00000 0.09166 0.04556 = 0.08829 -0.00234 0.01427 0.01860 AFIX 137 H01A 2 0.714178 -0.032903 0.476619 71.00000 -1.50000 H01B 2 0.756547 -0.085561 0.509146 71.00000 -1.50000 H01C 2 0.787830 -0.022356 0.479735 71.00000 -1.50000 AFIX 0 C02 1 0.743969 0.005325 0.548613 71.00000 0.08633 0.09352 = 0.04801 0.01690 -0.00273 0.03611 AFIX 23 H02A 2 0.707991 -0.011722 0.568700 71.00000 -1.20000 H02B 2 0.781480 -0.000108 0.571238 71.00000 -1.20000 AFIX 0 C03 1 0.734464 0.080519 0.536929 71.00000 0.06343 0.05240 = 0.09309 0.01167 -0.00898 -0.00732 AFIX 43 H03 2 0.765546 0.113017 0.545835 71.00000 -1.20000 AFIX 0 C04 1 0.675766 0.101560 0.511436 71.00000 0.04415 0.11438 = 0.01707 0.02154 -0.00311 0.00002 AFIX 43 H04 2 0.644044 0.069496 0.503265 71.00000 -1.20000 AFIX 0 C05 1 0.668724 0.169479 0.499935 71.00000 0.04880 0.08989 = 0.03192 -0.00978 -0.00203 -0.00466 AFIX 23 H05A 2 0.705613 0.182491 0.479255 71.00000 -1.20000 H05B 2 0.672443 0.193767 0.534115 71.00000 -1.20000 AFIX 0 C06 1 0.604619 0.205624 0.466922 71.00000 0.17013 0.24984 = 0.00519 0.01944 -0.03055 -0.14798 AFIX 137 H06A 2 0.604705 0.255014 0.472387 71.00000 -1.50000 H06B 2 0.566223 0.186267 0.480908 71.00000 -1.50000 H06C 2 0.607125 0.195778 0.429034 71.00000 -1.50000 AFIX 0 mole 3 C07 1 0.101208 0.213657 0.585409 51.00000 0.08863 C08 1 0.105110 0.156772 0.541786 51.00000 0.12885 C09 1 0.079416 0.124970 0.479278 51.00000 0.21507 C010 1 0.008392 0.105783 0.484029 51.00000 0.16089 C011 1 -0.077351 0.094526 0.490260 51.00000 0.18740 C012 1 -0.082120 0.050716 0.427136 51.00000 0.13406 mole 4 O1 3 0.456436 0.438899 0.185540 11.00000 0.02673 0.04329 = 0.03331 -0.00482 -0.00753 0.00017 H1O 2 0.490539 0.457786 0.175041 11.00000 -1.50000 O2 3 0.716775 0.770720 0.342268 11.00000 0.02945 0.02481 = 0.03856 0.00069 0.00348 -0.00039 O3 3 0.521694 0.656822 0.372989 11.00000 0.01937 0.02797 = 0.03034 -0.00226 -0.00053 0.00418 O4 3 0.532901 0.721203 0.445791 11.00000 0.04025 0.07741 = 0.04635 -0.03020 -0.00237 0.00831 O5 3 0.768608 0.657919 0.458598 11.00000 0.02844 0.02972 = 0.03216 -0.00339 -0.00147 0.00892 O6 3 0.720868 0.597245 0.522133 11.00000 0.03993 0.04472 = 0.03988 0.00449 0.00666 0.00256 O7 3 0.897319 0.459022 0.490280 11.00000 0.02582 0.02364 = 0.02467 0.00058 -0.00492 0.00476 O8 3 0.950144 0.537150 0.538724 11.00000 0.03311 0.03209 = 0.03666 -0.00480 -0.01154 0.00121 O9 3 0.978230 0.312582 0.399015 11.00000 0.01743 0.02919 = 0.03375 -0.00532 -0.00160 0.00262 O10 3 0.975515 0.286259 0.484970 11.00000 0.03796 0.07817 = 0.02802 0.00003 -0.00324 0.00600 O11 3 0.780574 0.196213 0.398335 11.00000 0.03094 0.02350 = 0.04519 -0.00096 -0.00278 -0.00141 O12 3 0.830311 0.141624 0.334182 11.00000 0.05036 0.04052 = 0.06573 -0.02131 0.00122 0.00677 O13 3 1.029861 0.450978 0.181602 11.00000 0.03449 0.06233 = 0.03234 -0.00176 0.01271 -0.00607 H13O 2 1.072386 0.436748 0.190699 11.00000 0.04491 O14 3 0.895228 0.723104 0.165014 11.00000 0.02760 0.05419 = 0.03883 0.01815 -0.00047 -0.00452 O15 3 0.602913 0.538233 0.482927 11.00000 0.02748 0.03333 = 0.01980 -0.00320 0.00360 0.00248 O16 3 0.551870 0.477664 0.543938 11.00000 0.04139 0.03534 = 0.03588 0.00094 0.01490 0.00486 O17 3 0.731008 0.334240 0.486262 11.00000 0.02711 0.02469 = 0.02887 0.00508 -0.00043 0.00378 O18 3 0.780736 0.409191 0.541702 11.00000 0.03621 0.04993 = 0.03786 -0.00867 -0.00892 0.00428 O19 3 0.608245 0.194433 0.205361 11.00000 0.02656 0.05118 = 0.03202 -0.01310 -0.00287 -0.00540 C1 1 0.692200 0.705898 0.170139 11.00000 0.03162 0.04439 = 0.03006 0.00336 -0.01259 -0.00113 AFIX 137 H1A 2 0.685222 0.660680 0.185318 11.00000 -1.50000 H1B 2 0.668698 0.710134 0.136885 11.00000 -1.50000 H1C 2 0.678313 0.740816 0.195010 11.00000 -1.50000 AFIX 0 C2 1 0.761581 0.715377 0.159511 11.00000 0.02672 0.03398 = 0.02601 0.00470 -0.00439 0.00101 C3 1 0.801935 0.702419 0.209426 11.00000 0.02557 0.02318 = 0.03088 -0.00058 -0.00496 -0.00204 C4 1 0.775537 0.685258 0.256234 11.00000 0.01339 0.02985 = 0.03138 0.00136 -0.00301 0.00265 AFIX 43 H4 2 0.731527 0.685433 0.258477 11.00000 -1.20000 AFIX 0 C5 1 0.811697 0.666721 0.302820 11.00000 0.02263 0.02654 = 0.02311 0.00014 -0.00371 -0.00007 C6 1 0.782162 0.642857 0.347049 11.00000 0.02088 0.02182 = 0.02660 -0.00049 -0.00253 -0.00221 C7 1 0.714510 0.649384 0.352941 11.00000 0.02566 0.02503 = 0.01787 -0.00081 -0.00078 -0.00054 C8 1 0.679091 0.590103 0.361818 11.00000 0.02718 0.02560 = 0.01820 -0.00194 -0.00282 0.00570 AFIX 43 H8 2 0.700051 0.547580 0.363350 11.00000 -1.20000 AFIX 0 C9 1 0.615091 0.590777 0.368435 11.00000 0.01647 0.02834 = 0.02295 0.00448 -0.00172 0.00002 C10 1 0.576870 0.526815 0.376437 11.00000 0.01609 0.02809 = 0.02712 0.00120 0.00516 0.00193 AFIX 13 H10 2 0.542101 0.539584 0.400336 11.00000 -1.20000 AFIX 0 C11 1 0.614537 0.472433 0.405305 11.00000 0.01531 0.02467 = 0.03199 0.00037 0.00233 0.00011 C12 1 0.642151 0.416888 0.380424 11.00000 0.01618 0.02934 = 0.02440 -0.00029 0.00515 -0.00224 AFIX 43 H12 2 0.633680 0.409379 0.343948 11.00000 -1.20000 AFIX 0 C13 1 0.682227 0.371437 0.407487 11.00000 0.01860 0.02713 = 0.02278 0.00167 0.00086 -0.00922 C14 1 0.716475 0.319702 0.375631 11.00000 0.02422 0.02209 = 0.02796 0.00238 -0.00062 -0.00310 C15 1 0.688280 0.284387 0.335225 11.00000 0.02329 0.02416 = 0.02446 0.00196 -0.00002 0.00129 C16 1 0.622752 0.274228 0.330971 11.00000 0.02168 0.02673 = 0.02211 0.00090 0.00487 -0.00007 AFIX 43 H16 2 0.597522 0.291955 0.358270 11.00000 -1.20000 AFIX 0 C17 1 0.594153 0.240904 0.290481 11.00000 0.01776 0.02607 = 0.03319 -0.00371 -0.00012 0.00218 C18 1 0.524160 0.226407 0.289103 11.00000 0.02053 0.02667 = 0.03361 -0.00566 -0.00097 -0.00030 C19 1 0.493613 0.252022 0.339938 11.00000 0.02120 0.05816 = 0.03258 -0.00229 0.00138 -0.00599 AFIX 137 H19A 2 0.515957 0.233583 0.370731 11.00000 -1.50000 H19B 2 0.450241 0.236955 0.340607 11.00000 -1.50000 H19C 2 0.495156 0.301868 0.340903 11.00000 -1.50000 AFIX 0 C20 1 0.810335 0.224520 0.212164 11.00000 0.02742 0.04278 = 0.04167 -0.00163 0.00286 -0.00200 AFIX 137 H20A 2 0.833349 0.227196 0.179048 11.00000 -1.50000 H20B 2 0.826322 0.186573 0.233479 11.00000 -1.50000 H20C 2 0.815498 0.267150 0.231855 11.00000 -1.50000 AFIX 0 C21 1 0.740742 0.212926 0.199734 11.00000 0.02914 0.02592 = 0.03128 0.00272 -0.00045 0.00091 C22 1 0.721831 0.261837 0.153686 11.00000 0.02693 0.04833 = 0.03371 0.00098 0.00573 -0.00117 AFIX 137 H22A 2 0.749106 0.254182 0.123532 11.00000 -1.50000 H22B 2 0.725824 0.309131 0.165581 11.00000 -1.50000 H22C 2 0.678686 0.252918 0.143022 11.00000 -1.50000 AFIX 0 C23 1 0.732753 0.138148 0.183158 11.00000 0.03261 0.03294 = 0.03960 -0.01289 0.00650 -0.00132 AFIX 137 H23A 2 0.688706 0.128792 0.176172 11.00000 -1.50000 H23B 2 0.747886 0.108443 0.211647 11.00000 -1.50000 H23C 2 0.756572 0.129519 0.151083 11.00000 -1.50000 AFIX 0 C24 1 0.701321 0.229453 0.248114 11.00000 0.02471 0.02392 = 0.03107 -0.00156 -0.00062 0.00012 C25 1 0.725387 0.256655 0.292379 11.00000 0.01719 0.02685 = 0.03043 -0.00219 -0.00216 0.00068 AFIX 43 H25 2 0.769325 0.257985 0.296126 11.00000 -1.20000 AFIX 0 C26 1 0.546474 0.502078 0.324059 11.00000 0.02111 0.02255 = 0.03230 0.00270 -0.00053 0.00474 C27 1 0.483085 0.489812 0.322255 11.00000 0.02291 0.02439 = 0.02458 0.00226 0.00115 0.00176 AFIX 43 H27 2 0.459858 0.495075 0.353678 11.00000 -1.20000 AFIX 0 C28 1 0.452275 0.470100 0.276162 11.00000 0.01991 0.02799 = 0.03716 -0.00530 -0.00329 0.00420 C29 1 0.488473 0.459372 0.230351 11.00000 0.02882 0.02585 = 0.02800 0.00048 -0.00568 -0.00146 C30 1 0.553208 0.471253 0.231055 11.00000 0.02755 0.02611 = 0.02612 -0.00202 0.00029 0.00454 C31 1 0.579839 0.493361 0.278275 11.00000 0.01871 0.02734 = 0.02843 0.00002 0.00035 0.00002 AFIX 43 H31 2 0.623085 0.502951 0.279131 11.00000 -1.20000 AFIX 0 C32 1 0.593058 0.460813 0.180682 11.00000 0.03322 0.03291 = 0.02503 -0.00715 0.00065 0.00482 C33 1 0.572082 0.510712 0.136555 11.00000 0.05007 0.03512 = 0.02996 0.00719 0.00868 0.00084 AFIX 137 H33A 2 0.580878 0.557549 0.147689 11.00000 -1.50000 H33B 2 0.527392 0.505477 0.129964 11.00000 -1.50000 H33C 2 0.594704 0.500683 0.104090 11.00000 -1.50000 AFIX 0 C34 1 0.587869 0.385491 0.162221 11.00000 0.04224 0.04038 = 0.03270 -0.00075 0.00696 0.00498 AFIX 137 H34A 2 0.611802 0.379241 0.129880 11.00000 -1.50000 H34B 2 0.544192 0.374297 0.155179 11.00000 -1.50000 H34C 2 0.604342 0.355469 0.189972 11.00000 -1.50000 AFIX 0 C35 1 0.661823 0.474198 0.191696 11.00000 0.03948 0.06062 = 0.03479 -0.00130 0.01316 0.00415 AFIX 137 H35A 2 0.685074 0.469474 0.158839 11.00000 -1.50000 H35B 2 0.677443 0.441274 0.217749 11.00000 -1.50000 H35C 2 0.667111 0.520441 0.205574 11.00000 -1.50000 AFIX 0 C36 1 0.380634 0.459302 0.275390 11.00000 0.01707 0.02799 = 0.04098 -0.00026 -0.00383 0.00053 C37 1 0.364188 0.384527 0.260455 11.00000 0.02894 0.03196 = 0.05828 0.00055 -0.00306 -0.00212 AFIX 137 H37A 2 0.379387 0.353831 0.288274 11.00000 -1.50000 H37B 2 0.383797 0.372777 0.226913 11.00000 -1.50000 H37C 2 0.319025 0.379891 0.256775 11.00000 -1.50000 AFIX 0 C38 1 0.352483 0.473073 0.328532 11.00000 0.01979 0.04729 = 0.04511 0.00247 -0.00149 0.00091 AFIX 137 H38A 2 0.307096 0.473051 0.325131 11.00000 -1.50000 H38B 2 0.366537 0.517552 0.341514 11.00000 -1.50000 H38C 2 0.365498 0.437577 0.353532 11.00000 -1.50000 AFIX 0 C39 1 0.350040 0.507860 0.234973 11.00000 0.01930 0.04004 = 0.04020 0.00001 -0.00680 0.00272 AFIX 137 H39A 2 0.304760 0.504597 0.237534 11.00000 -1.50000 H39B 2 0.362736 0.495186 0.199231 11.00000 -1.50000 H39C 2 0.363161 0.554690 0.242440 11.00000 -1.50000 AFIX 0 C40 1 0.682431 0.710346 0.351880 11.00000 0.02721 0.02787 = 0.01721 -0.00029 -0.00032 -0.00719 C41 1 0.710296 0.824077 0.374902 11.00000 0.03890 0.03230 = 0.04065 0.00154 0.00227 -0.00004 C42 1 0.751248 0.881959 0.359416 11.00000 0.05327 0.03291 = 0.04452 -0.00162 -0.00489 -0.00445 AFIX 137 H42A 2 0.761278 0.909492 0.390676 11.00000 -1.50000 H42B 2 0.729676 0.910247 0.333096 11.00000 -1.50000 H42C 2 0.789653 0.864103 0.344320 11.00000 -1.50000 AFIX 0 O20 3 0.677012 0.824943 0.412215 11.00000 0.07344 0.05352 = 0.06552 -0.02600 0.01790 -0.01885 C44 1 0.618428 0.714114 0.357415 11.00000 0.02697 0.02326 = 0.02760 -0.00374 -0.00215 0.00581 AFIX 43 H44 2 0.597388 0.756492 0.354595 11.00000 -1.20000 AFIX 0 C45 1 0.585977 0.654543 0.367155 11.00000 0.02098 0.03231 = 0.02276 -0.00064 -0.00464 -0.00097 C46 1 0.499227 0.691116 0.415342 11.00000 0.02766 0.04634 = 0.02585 0.00245 0.00187 0.01244 C47 1 0.430801 0.683449 0.418525 11.00000 0.03000 0.04582 = 0.03283 -0.00131 0.00492 0.01029 AFIX 137 H47A 2 0.420730 0.636995 0.429650 11.00000 -1.50000 H47B 2 0.411968 0.692347 0.383748 11.00000 -1.50000 H47C 2 0.414521 0.715943 0.444280 11.00000 -1.50000 AFIX 0 C48 1 0.816805 0.600231 0.386894 11.00000 0.01788 0.02593 = 0.02930 0.00491 -0.00358 -0.00386 C49 1 0.805854 0.604627 0.441748 11.00000 0.02148 0.02573 = 0.02361 0.00068 -0.00265 -0.00190 C50 1 0.725993 0.649045 0.497485 11.00000 0.02897 0.03957 = 0.03308 -0.01214 -0.00910 0.00389 C51 1 0.687542 0.712534 0.503102 11.00000 0.03499 0.05756 = 0.03519 -0.01505 -0.00494 0.02074 AFIX 137 H51A 2 0.659223 0.716734 0.472657 11.00000 -1.50000 H51B 2 0.714947 0.752333 0.504676 11.00000 -1.50000 H51C 2 0.663411 0.709888 0.535633 11.00000 -1.50000 AFIX 0 C52 1 0.834723 0.559434 0.476780 11.00000 0.02307 0.02530 = 0.01903 0.00017 -0.00311 0.00127 AFIX 43 H52 2 0.828308 0.562978 0.513763 11.00000 -1.20000 AFIX 0 C53 1 0.872520 0.509827 0.456773 11.00000 0.01762 0.03183 = 0.02311 0.00142 -0.00695 -0.00460 C54 1 0.934671 0.479099 0.532079 11.00000 0.02155 0.02771 = 0.02348 -0.00361 -0.00534 0.00511 C55 1 0.952620 0.419001 0.564890 11.00000 0.03872 0.04033 = 0.02649 0.00640 -0.01210 0.00738 AFIX 137 H55A 2 0.980082 0.433696 0.593884 11.00000 -1.50000 H55B 2 0.974337 0.385779 0.542900 11.00000 -1.50000 H55C 2 0.915236 0.398037 0.579448 11.00000 -1.50000 AFIX 0 C56 1 0.884307 0.501698 0.403446 11.00000 0.01560 0.02613 = 0.02913 -0.00178 -0.00305 -0.00565 C57 1 0.921999 0.442058 0.384786 11.00000 0.01708 0.02528 = 0.02321 -0.00199 -0.00426 0.00044 AFIX 13 H57 2 0.957654 0.437227 0.410209 11.00000 -1.20000 AFIX 0 C58 1 0.883932 0.376208 0.388692 11.00000 0.02251 0.02700 = 0.01633 -0.00136 -0.00044 0.00108 C59 1 0.913718 0.313568 0.396143 11.00000 0.02309 0.02586 = 0.02204 -0.00077 0.00089 0.00198 C60 1 1.005548 0.298787 0.447008 11.00000 0.03093 0.02877 = 0.02525 -0.00900 -0.00706 0.00883 C61 1 1.074537 0.303540 0.444034 11.00000 0.03265 0.03814 = 0.03575 -0.01237 -0.00684 0.00671 AFIX 137 H61A 2 1.091140 0.322177 0.477243 11.00000 -1.50000 H61B 2 1.085878 0.333474 0.414704 11.00000 -1.50000 H61C 2 1.091932 0.258093 0.438200 11.00000 -1.50000 AFIX 0 C62 1 0.880296 0.252910 0.397751 11.00000 0.02905 0.02234 = 0.03285 -0.00446 -0.00350 0.00015 AFIX 43 H62 2 0.901139 0.210672 0.402429 11.00000 -1.20000 AFIX 0 C63 1 0.816902 0.255049 0.392486 11.00000 0.02723 0.02470 = 0.02756 -0.00730 -0.00027 0.00224 C64 1 0.790260 0.143095 0.364817 11.00000 0.03567 0.03184 = 0.05912 -0.01302 -0.01230 0.00401 C65 1 0.743993 0.087294 0.373485 11.00000 0.07932 0.03917 = 0.08994 -0.01605 -0.00862 -0.02318 AFIX 137 H65A 2 0.736535 0.082318 0.411425 11.00000 -1.50000 H65B 2 0.760279 0.044460 0.359431 11.00000 -1.50000 H65C 2 0.704919 0.098627 0.355266 11.00000 -1.50000 AFIX 0 C66 1 0.785008 0.315880 0.384307 11.00000 0.02673 0.02276 = 0.01905 0.00291 0.00353 -0.00219 C67 1 0.819922 0.376397 0.383891 11.00000 0.02010 0.02369 = 0.02466 -0.00554 -0.00057 0.00030 AFIX 43 H67 2 0.798873 0.418667 0.380200 11.00000 -1.20000 AFIX 0 C68 1 0.949993 0.447488 0.329672 11.00000 0.02442 0.02478 = 0.02410 -0.00246 -0.00059 0.00060 C69 1 0.913332 0.444574 0.283430 11.00000 0.02110 0.02865 = 0.02374 -0.00035 -0.00172 -0.00214 AFIX 43 H69 2 0.869552 0.440806 0.286636 11.00000 -1.20000 AFIX 0 C70 1 0.938366 0.446965 0.233569 11.00000 0.02823 0.03112 = 0.02120 -0.00014 0.00067 0.00291 C71 1 0.896492 0.444953 0.183366 11.00000 0.02590 0.05302 = 0.02225 0.00427 -0.00375 -0.00645 C72 1 0.827178 0.442752 0.197762 11.00000 0.03106 0.05975 = 0.02518 0.00188 -0.00766 -0.00570 AFIX 137 H72A 2 0.801770 0.447065 0.165533 11.00000 -1.50000 H72B 2 0.817777 0.480403 0.221786 11.00000 -1.50000 H72C 2 0.817911 0.399388 0.215120 11.00000 -1.50000 AFIX 0 C73 1 0.906033 0.508839 0.148909 11.00000 0.03982 0.06496 = 0.02931 0.01583 -0.00824 -0.00368 AFIX 137 H73A 2 0.877182 0.507595 0.118664 11.00000 -1.50000 H73B 2 0.948826 0.509786 0.136174 11.00000 -1.50000 H73C 2 0.898148 0.549706 0.170008 11.00000 -1.50000 AFIX 0 C74 1 0.909981 0.380204 0.151302 11.00000 0.04080 0.07181 = 0.02887 -0.00454 -0.00201 -0.01686 AFIX 137 H74A 2 0.898850 0.340038 0.172119 11.00000 -1.50000 H74B 2 0.954268 0.378471 0.142919 11.00000 -1.50000 H74C 2 0.885418 0.380848 0.118439 11.00000 -1.50000 AFIX 0 C75 1 1.003327 0.451840 0.230693 11.00000 0.02518 0.03218 = 0.03173 -0.00092 0.00264 0.00095 C76 1 1.042221 0.455583 0.276047 11.00000 0.02027 0.02538 = 0.03262 -0.00208 0.00064 0.00095 C77 1 1.114228 0.457593 0.273294 11.00000 0.02105 0.03565 = 0.03733 -0.00175 0.00589 -0.00076 C78 1 1.136917 0.389500 0.251109 11.00000 0.02458 0.04360 = 0.05163 -0.00952 0.00581 0.00510 AFIX 137 H78A 2 1.117686 0.381627 0.216336 11.00000 -1.50000 H78B 2 1.125387 0.352624 0.275164 11.00000 -1.50000 H78C 2 1.182186 0.390714 0.247642 11.00000 -1.50000 AFIX 0 C79 1 1.137637 0.517252 0.239696 11.00000 0.02260 0.04960 = 0.05221 0.01178 -0.00144 -0.00840 AFIX 137 H79A 2 1.182980 0.520095 0.242734 11.00000 -1.50000 H79B 2 1.119187 0.559782 0.252291 11.00000 -1.50000 H79C 2 1.125676 0.509934 0.202631 11.00000 -1.50000 AFIX 0 C80 1 1.144308 0.465053 0.328260 11.00000 0.02052 0.05044 = 0.05190 -0.00599 -0.00199 -0.00276 AFIX 137 H80A 2 1.189615 0.464850 0.325011 11.00000 -1.50000 H80B 2 1.131481 0.427019 0.350693 11.00000 -1.50000 H80C 2 1.131046 0.508056 0.344194 11.00000 -1.50000 AFIX 0 C81 1 1.013260 0.453685 0.325004 11.00000 0.01682 0.02557 = 0.02883 0.00011 -0.00171 0.00282 AFIX 43 H81 2 1.038104 0.456781 0.356202 11.00000 -1.20000 AFIX 0 C82 1 0.855837 0.549284 0.369533 11.00000 0.01628 0.03216 = 0.02186 0.00070 -0.00242 -0.00250 AFIX 43 H82 2 0.863826 0.546292 0.332759 11.00000 -1.20000 AFIX 0 C83 1 0.878698 0.670699 0.298655 11.00000 0.02396 0.02314 = 0.02855 0.00564 -0.00963 0.00015 AFIX 43 H83 2 0.903084 0.659830 0.329044 11.00000 -1.20000 AFIX 0 C84 1 0.908270 0.688752 0.254601 11.00000 0.02279 0.02692 = 0.03639 0.00571 -0.00712 -0.00040 C85 1 0.869751 0.706020 0.205676 11.00000 0.02682 0.01787 = 0.02838 0.00073 0.00204 -0.00110 C86 1 0.779423 0.665478 0.115645 11.00000 0.03665 0.05671 = 0.03273 0.00054 -0.00540 0.00343 AFIX 137 H86A 2 0.775723 0.618701 0.128703 11.00000 -1.50000 H86B 2 0.822363 0.674025 0.105088 11.00000 -1.50000 H86C 2 0.751587 0.671810 0.085105 11.00000 -1.50000 AFIX 0 C87 1 0.771137 0.790359 0.141209 11.00000 0.02972 0.04072 = 0.04373 0.01485 -0.00348 -0.00527 AFIX 137 H87A 2 0.748117 0.798096 0.108097 11.00000 -1.50000 H87B 2 0.815443 0.798699 0.135597 11.00000 -1.50000 H87C 2 0.755859 0.821436 0.168423 11.00000 -1.50000 AFIX 0 C88 1 0.979618 0.694098 0.251235 11.00000 0.01980 0.03106 = 0.03753 0.00933 0.00039 -0.00052 C89 1 0.998912 0.768860 0.240556 11.00000 0.02398 0.03960 = 0.05354 0.01654 -0.00349 -0.00692 AFIX 137 H89A 2 1.043577 0.770811 0.233711 11.00000 -1.50000 H89B 2 0.989445 0.796849 0.271495 11.00000 -1.50000 H89C 2 0.975906 0.786166 0.209712 11.00000 -1.50000 AFIX 0 C90 1 1.010349 0.671356 0.303506 11.00000 0.02138 0.04018 = 0.05221 0.01356 -0.00467 0.00093 AFIX 137 H90A 2 0.998345 0.624301 0.311213 11.00000 -1.50000 H90B 2 0.996681 0.701134 0.332185 11.00000 -1.50000 H90C 2 1.055604 0.674140 0.300431 11.00000 -1.50000 AFIX 0 C91 1 1.004492 0.647619 0.208147 11.00000 0.02322 0.03437 = 0.05485 0.00879 0.00109 -0.00203 AFIX 137 H91A 2 1.049700 0.652567 0.206261 11.00000 -1.50000 H91B 2 0.985635 0.660155 0.174066 11.00000 -1.50000 H91C 2 0.994133 0.600250 0.216410 11.00000 -1.50000 AFIX 0 C92 1 0.627439 0.479901 0.458683 11.00000 0.01882 0.02929 = 0.02372 -0.00961 0.00415 -0.00257 C93 1 0.565990 0.531377 0.526076 11.00000 0.02695 0.03263 = 0.02396 0.00219 0.00312 0.00699 C94 1 0.546553 0.599980 0.545154 11.00000 0.04800 0.04482 = 0.03022 -0.01198 0.00680 0.01214 AFIX 137 H94A 2 0.527729 0.595632 0.580065 11.00000 -1.50000 H94B 2 0.516218 0.619532 0.520271 11.00000 -1.50000 H94C 2 0.582955 0.629808 0.547648 11.00000 -1.50000 AFIX 0 C95 1 0.665822 0.436112 0.487623 11.00000 0.01955 0.02681 = 0.02305 -0.00025 0.00471 -0.00370 AFIX 43 H95 2 0.672946 0.442603 0.524411 11.00000 -1.20000 AFIX 0 C96 1 0.693234 0.382650 0.460607 11.00000 0.01921 0.03149 = 0.02757 0.00477 0.00117 0.00009 C97 1 0.776485 0.352865 0.522311 11.00000 0.02674 0.04364 = 0.02066 0.00490 0.00124 0.00489 C98 1 0.819433 0.293642 0.532200 11.00000 0.03043 0.05298 = 0.03519 0.00033 0.00158 0.01014 AFIX 137 H98A 2 0.854876 0.296604 0.508372 11.00000 -1.50000 H98B 2 0.797033 0.250962 0.525726 11.00000 -1.50000 H98C 2 0.834352 0.294800 0.568940 11.00000 -1.50000 AFIX 0 C99 1 0.632517 0.219745 0.244306 11.00000 0.02279 0.02724 = 0.03088 0.00162 -0.00275 -0.00223 C100 1 0.513136 0.149345 0.282743 11.00000 0.03216 0.03425 = 0.05239 -0.00549 0.00395 -0.00511 AFIX 137 H10X 2 0.532834 0.125084 0.312353 11.00000 -1.50000 H10Y 2 0.531152 0.133826 0.249460 11.00000 -1.50000 H10Z 2 0.468407 0.140098 0.282371 11.00000 -1.50000 AFIX 0 C101 1 0.492633 0.264395 0.241895 11.00000 0.02537 0.03473 = 0.03167 -0.00382 -0.00458 0.00067 AFIX 137 H11X 2 0.449389 0.249386 0.238225 11.00000 -1.50000 H11Y 2 0.514937 0.254154 0.209309 11.00000 -1.50000 H11Z 2 0.493728 0.313556 0.248438 11.00000 -1.50000 REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### REM ##### AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM Jon201808a@113K2_0m in P2(1)/c REM R1 = 0.1723 for 14732 Fo > 4sig(Fo) and 0.1886 for all 17844 data REM 1285 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Instructions for potential hydrogen bonds EQIV $2 -x+1, -y+1, -z+1 HTAB C00A O20_$2 HTAB C00B O4_$2 EQIV $1 -x+1, -y, -z+1 HTAB C01 Cl2A_$1 HTAB C47 O16_$2 EQIV $3 -x+1, y+1/2, -z+1/2 HTAB C47 O19_$3 HTAB C51 O20 HTAB C55 O10 REM Highest difference peak 1.370, deepest hole -0.747, 1-sigma level 0.175 Q1 1 0.0955 0.0886 0.5604 11.00000 0.05 1.37 Q2 1 0.0628 0.1241 0.5894 11.00000 0.05 1.28 Q3 1 -0.1093 -0.0308 0.4716 11.00000 0.05 1.19 Q4 1 0.1513 0.2241 0.5473 11.00000 0.05 1.18 Q5 1 -0.0841 0.0383 0.4623 11.00000 0.05 1.17 Q6 1 0.0292 0.1417 0.5319 11.00000 0.05 1.12 Q7 1 -0.0536 0.0913 0.4767 11.00000 0.05 1.08 Q8 1 0.5971 0.1037 0.4167 11.00000 0.05 0.95 Q9 1 0.8252 0.0389 0.5081 11.00000 0.05 0.90 Q10 1 -0.0880 0.1415 0.5072 11.00000 0.05 0.90 Q11 1 -0.1120 0.0954 0.4962 11.00000 0.05 0.77 Q12 1 0.0775 0.1696 0.5369 11.00000 0.05 0.74 Q13 1 0.1529 0.1674 0.5088 11.00000 0.05 0.72 Q14 1 0.1420 0.1510 0.5022 11.00000 0.05 0.67 Q15 1 0.4164 0.4428 0.2826 11.00000 0.05 0.67 Q16 1 0.3865 0.0541 0.5211 11.00000 0.05 0.65 Q17 1 0.4927 0.1202 0.4832 11.00000 0.05 0.63 Q18 1 0.8225 0.6517 0.1109 11.00000 0.05 0.61 Q19 1 -0.0680 0.0560 0.5185 11.00000 0.05 0.61 Q20 1 0.8119 0.2062 0.2511 11.00000 0.05 0.61 Q21 1 -0.1333 0.0774 0.5210 11.00000 0.05 0.60 Q22 1 0.9674 0.4476 0.1815 11.00000 0.05 0.59 Q23 1 0.7034 0.1203 0.5280 11.00000 0.05 0.59 Q24 1 0.9084 0.4488 0.2104 11.00000 0.05 0.59 Q25 1 1.0775 0.4796 0.2701 11.00000 0.05 0.58 Q26 1 0.6112 0.1836 0.4466 11.00000 0.05 0.58 Q27 1 0.8896 0.4472 0.2196 11.00000 0.05 0.57 Q28 1 0.6398 0.0855 0.5415 11.00000 0.05 0.56 Q29 1 0.8385 0.7280 0.1839 11.00000 0.05 0.56 Q30 1 0.7723 0.1902 0.3599 11.00000 0.05 0.56 Q31 1 0.8005 0.1879 0.3674 11.00000 0.05 0.55 Q32 1 0.4397 0.4590 0.3182 11.00000 0.05 0.55 Q33 1 0.5179 0.4951 0.2242 11.00000 0.05 0.55 Q34 1 0.4989 0.1349 0.5530 11.00000 0.05 0.55 Q35 1 0.9179 0.4830 0.1791 11.00000 0.05 0.55 Q36 1 0.3873 0.0377 0.5558 11.00000 0.05 0.55 Q37 1 0.7994 0.6643 0.2720 11.00000 0.05 0.54 Q38 1 0.7203 0.6555 0.4218 11.00000 0.05 0.54 Q39 1 -0.0187 0.0962 0.5290 11.00000 0.05 0.53 Q40 1 0.6932 0.2281 0.1825 11.00000 0.05 0.53 Q41 1 0.8041 0.7244 0.2419 11.00000 0.05 0.52 Q42 1 0.3505 0.3444 0.3102 11.00000 0.05 0.52 Q43 1 0.8354 -0.0174 0.4998 11.00000 0.05 0.52 Q44 1 0.7497 0.7791 0.2116 11.00000 0.05 0.52 Q45 1 0.2914 0.3119 0.2581 11.00000 0.05 0.51 Q46 1 0.5947 0.0602 0.4711 11.00000 0.05 0.51 Q47 1 0.9923 0.4216 0.1521 11.00000 0.05 0.51 Q48 1 0.3834 0.4870 0.2504 11.00000 0.05 0.51 Q49 1 0.7563 0.1865 0.3025 11.00000 0.05 0.50 Q50 1 0.7417 0.7474 0.1517 11.00000 0.05 0.50 Q51 1 0.7435 0.1396 0.5482 11.00000 0.05 0.50 Q52 1 0.7091 -0.0046 0.4834 11.00000 0.05 0.50 Q53 1 0.9319 0.6957 0.2950 11.00000 0.05 0.49 Q54 1 0.6886 0.2987 0.1448 11.00000 0.05 0.49 Q55 1 0.9282 0.4339 0.0922 11.00000 0.05 0.49 Q56 1 0.4014 0.4039 0.2813 11.00000 0.05 0.49 Q57 1 -0.0098 0.0358 0.4729 11.00000 0.05 0.48 Q58 1 0.7989 0.7517 0.1606 11.00000 0.05 0.48 Q59 1 0.3626 0.1152 0.4590 11.00000 0.05 0.48 Q60 1 0.7865 0.2977 0.4989 11.00000 0.05 0.48 Q61 1 0.7868 0.7554 0.1703 11.00000 0.05 0.48 Q62 1 0.7880 -0.1812 0.4709 11.00000 0.05 0.48 Q63 1 0.5833 0.2414 0.4554 11.00000 0.05 0.47 Q64 1 0.1308 0.1524 0.5490 11.00000 0.05 0.47 Q65 1 0.7054 0.1741 0.1990 11.00000 0.05 0.47 Q66 1 0.7661 0.3653 0.1536 11.00000 0.05 0.47 Q67 1 0.6820 0.7138 0.2773 11.00000 0.05 0.47 Q68 1 0.1403 0.1447 0.5402 11.00000 0.05 0.47 Q69 1 0.5928 0.4759 0.5292 11.00000 0.05 0.47 Q70 1 0.7122 0.4737 0.1826 11.00000 0.05 0.47 Q71 1 0.8637 0.3929 0.3226 11.00000 0.05 0.47 Q72 1 0.3984 0.0735 0.5701 11.00000 0.05 0.47 Q73 1 0.5734 0.4595 0.1527 11.00000 0.05 0.46 Q74 1 0.8682 0.5340 0.0538 11.00000 0.05 0.46 Q75 1 0.7562 0.7549 0.1616 11.00000 0.05 0.46 Q76 1 0.9356 0.3746 0.5401 11.00000 0.05 0.46 Q77 1 0.9493 0.4190 0.1542 11.00000 0.05 0.46 Q78 1 0.8405 0.7340 0.2202 11.00000 0.05 0.46 Q79 1 0.6301 0.6063 0.5378 11.00000 0.05 0.46 Q80 1 0.7361 0.4200 0.5433 11.00000 0.05 0.46 Q81 1 1.0233 0.7488 0.3314 11.00000 0.05 0.46 Q82 1 0.7684 0.3493 0.4900 11.00000 0.05 0.46 Q83 1 0.7500 0.2928 0.4779 11.00000 0.05 0.46 Q84 1 1.1507 0.4573 0.2562 11.00000 0.05 0.45 Q85 1 0.3997 0.1899 0.4700 11.00000 0.05 0.45 Q86 1 0.8958 0.5244 0.0607 11.00000 0.05 0.45 Q87 1 0.6707 0.7069 0.0700 11.00000 0.05 0.45 Q88 1 0.7590 -0.1711 0.4664 11.00000 0.05 0.45 Q89 1 0.7380 0.6233 0.1401 11.00000 0.05 0.45 Q90 1 0.7799 0.2508 0.1529 11.00000 0.05 0.45 Q91 1 0.5326 0.4579 0.1825 11.00000 0.05 0.44 Q92 1 0.6904 0.4950 0.1371 11.00000 0.05 0.44 Q93 1 0.3903 0.2012 0.4431 11.00000 0.05 0.44 Q94 1 1.0226 0.4662 0.2513 11.00000 0.05 0.44 Q95 1 1.0073 0.4381 0.5531 11.00000 0.05 0.44 Q96 1 0.6488 0.2884 0.5154 11.00000 0.05 0.44 Q97 1 0.7740 0.2532 0.3597 11.00000 0.05 0.44 Q98 1 0.6293 0.4701 0.1699 11.00000 0.05 0.44 Q99 1 0.8747 0.3629 0.1099 11.00000 0.05 0.44 Q100 1 0.7523 0.2789 0.3815 11.00000 0.05 0.44 ; _shelx_res_checksum 22667 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 C00A C 0.4106(13) 0.1213(14) 0.5106(10) 0.049(6) Uani 0.396(10) 1 d . . P A 1 H00A H 0.396710 0.156992 0.535991 0.059 Uiso 0.396(10) 1 calc R U P A 1 Cl1A Cl 0.4338(4) 0.1627(4) 0.4501(2) 0.048(2) Uani 0.396(10) 1 d . . P A 1 Cl2A Cl 0.3479(4) 0.0693(6) 0.4956(4) 0.109(5) Uani 0.396(10) 1 d . . P A 1 Cl3A Cl 0.4731(6) 0.0800(6) 0.5376(3) 0.098(4) Uani 0.396(10) 1 d . . P A 1 C00B C 0.4443(16) 0.1331(17) 0.5143(13) 0.052(8) Uiso 0.351(10) 1 d . . P B 2 H00B H 0.434511 0.171821 0.538530 0.063 Uiso 0.351(10) 1 calc R U P B 2 Cl1B Cl 0.3998(6) 0.1403(5) 0.4586(3) 0.062(3) Uani 0.351(10) 1 d . . P B 2 Cl2B Cl 0.5254(4) 0.1334(5) 0.5015(6) 0.102(5) Uani 0.351(10) 1 d . . P B 2 Cl3B Cl 0.4289(5) 0.0529(4) 0.5485(4) 0.069(3) Uani 0.351(10) 1 d . . P B 2 C01 C 0.7513(15) -0.0377(14) 0.4991(12) 0.075(9) Uani 0.421(18) 1 d . . P . . H01A H 0.714178 -0.032903 0.476619 0.113 Uiso 0.421(18) 1 calc R U P . . H01B H 0.756547 -0.085561 0.509146 0.113 Uiso 0.421(18) 1 calc R U P . . H01C H 0.787830 -0.022356 0.479735 0.113 Uiso 0.421(18) 1 calc R U P . . C02 C 0.7440(15) 0.0053(16) 0.5486(10) 0.076(9) Uani 0.421(18) 1 d . . P . . H02A H 0.707991 -0.011722 0.568700 0.091 Uiso 0.421(18) 1 calc R U P . . H02B H 0.781480 -0.000108 0.571238 0.091 Uiso 0.421(18) 1 calc R U P . . C03 C 0.7345(13) 0.0805(14) 0.5369(12) 0.070(8) Uani 0.421(18) 1 d . . P . . H03 H 0.765546 0.113017 0.545835 0.084 Uiso 0.421(18) 1 calc R U P . . C04 C 0.6758(10) 0.1016(16) 0.5114(7) 0.059(8) Uani 0.421(18) 1 d . . P . . H04 H 0.644044 0.069496 0.503265 0.070 Uiso 0.421(18) 1 calc R U P . . C05 C 0.6687(10) 0.1695(15) 0.4999(8) 0.057(7) Uani 0.421(18) 1 d . . P . . H05A H 0.705613 0.182491 0.479255 0.068 Uiso 0.421(18) 1 calc R U P . . H05B H 0.672443 0.193767 0.534115 0.068 Uiso 0.421(18) 1 calc R U P . . C06 C 0.6046(18) 0.206(2) 0.4669(8) 0.14(2) Uani 0.421(18) 1 d . . P . . H06A H 0.604705 0.255014 0.472387 0.213 Uiso 0.421(18) 1 calc R U P . . H06B H 0.566223 0.186267 0.480908 0.213 Uiso 0.421(18) 1 calc R U P . . H06C H 0.607125 0.195778 0.429034 0.213 Uiso 0.421(18) 1 calc R U P . . C07 C 0.1012(9) 0.2137(11) 0.5854(8) 0.089(6) Uiso 0.72(3) 1 d . . P . . C08 C 0.1051(13) 0.1568(16) 0.5418(12) 0.129(10) Uiso 0.72(3) 1 d . . P . . C09 C 0.079(2) 0.125(3) 0.479(2) 0.22(2) Uiso 0.72(3) 1 d . . P . . C010 C 0.0084(17) 0.106(2) 0.4840(15) 0.161(13) Uiso 0.72(3) 1 d . . P . . C011 C -0.0774(19) 0.095(2) 0.4903(18) 0.187(16) Uiso 0.72(3) 1 d . . P . . C012 C -0.0821(14) 0.0507(16) 0.4271(12) 0.134(10) Uiso 0.72(3) 1 d . . P . . O1 O 0.4564(2) 0.4389(3) 0.1855(2) 0.0345(12) Uani 1 1 d . . . . . H1O H 0.491(5) 0.458(5) 0.175(4) 0.052 Uiso 1 1 d . U . . . O2 O 0.7168(2) 0.7707(3) 0.3423(2) 0.0309(11) Uani 1 1 d . . . . . O3 O 0.5217(2) 0.6568(2) 0.37299(19) 0.0259(11) Uani 1 1 d . . . . . O4 O 0.5329(3) 0.7212(4) 0.4458(2) 0.0547(18) Uani 1 1 d . . . . . O5 O 0.7686(2) 0.6579(3) 0.45860(19) 0.0301(11) Uani 1 1 d . . . . . O6 O 0.7209(3) 0.5972(3) 0.5221(2) 0.0415(14) Uani 1 1 d . . . . . O7 O 0.8973(2) 0.4590(2) 0.49028(18) 0.0248(10) Uani 1 1 d . . . . . O8 O 0.9501(2) 0.5372(3) 0.5387(2) 0.0340(12) Uani 1 1 d . . . . . O9 O 0.9782(2) 0.3126(3) 0.39901(19) 0.0268(11) Uani 1 1 d . . . . . O10 O 0.9755(3) 0.2863(4) 0.4850(2) 0.0481(16) Uani 1 1 d . . . . . O11 O 0.7806(2) 0.1962(3) 0.3983(2) 0.0332(12) Uani 1 1 d . . . . . O12 O 0.8303(3) 0.1416(3) 0.3342(3) 0.0522(16) Uani 1 1 d . . . . . O13 O 1.0299(3) 0.4510(3) 0.1816(2) 0.0430(14) Uani 1 1 d . . . . . H13O H 1.072(5) 0.437(5) 0.191(4) 0.04(2) Uiso 1 1 d . . . . . O14 O 0.8952(2) 0.7231(3) 0.1650(2) 0.0402(14) Uani 1 1 d . . . . . O15 O 0.6029(2) 0.5382(3) 0.48293(17) 0.0268(11) Uani 1 1 d . . . . . O16 O 0.5519(2) 0.4777(3) 0.5439(2) 0.0374(13) Uani 1 1 d . . . . . O17 O 0.7310(2) 0.3342(2) 0.48626(18) 0.0269(11) Uani 1 1 d . . . . . O18 O 0.7807(2) 0.4092(3) 0.5417(2) 0.0414(14) Uani 1 1 d . . . . . O19 O 0.6082(2) 0.1944(3) 0.2054(2) 0.0366(13) Uani 1 1 d . . . . . C1 C 0.6922(3) 0.7059(4) 0.1701(3) 0.0355(18) Uani 1 1 d . . . . . H1A H 0.685222 0.660680 0.185318 0.053 Uiso 1 1 calc R U . . . H1B H 0.668698 0.710134 0.136885 0.053 Uiso 1 1 calc R U . . . H1C H 0.678313 0.740816 0.195010 0.053 Uiso 1 1 calc R U . . . C2 C 0.7616(3) 0.7154(4) 0.1595(3) 0.0289(16) Uani 1 1 d . . . . . C3 C 0.8019(3) 0.7024(4) 0.2094(3) 0.0266(15) Uani 1 1 d . . . . . C4 C 0.7755(3) 0.6853(4) 0.2562(3) 0.0249(15) Uani 1 1 d . . . . . H4 H 0.731527 0.685433 0.258477 0.030 Uiso 1 1 calc R U . . . C5 C 0.8117(3) 0.6667(4) 0.3028(3) 0.0241(14) Uani 1 1 d . . . . . C6 C 0.7822(3) 0.6429(3) 0.3470(3) 0.0231(14) Uani 1 1 d . . . . . C7 C 0.7145(3) 0.6494(3) 0.3529(2) 0.0229(14) Uani 1 1 d . . . . . C8 C 0.6791(3) 0.5901(4) 0.3618(2) 0.0237(14) Uani 1 1 d . . . . . H8 H 0.700051 0.547580 0.363350 0.028 Uiso 1 1 calc R U . . . C9 C 0.6151(3) 0.5908(4) 0.3684(2) 0.0226(14) Uani 1 1 d . . . . . C10 C 0.5769(3) 0.5268(4) 0.3764(3) 0.0237(14) Uani 1 1 d . . . . . H10 H 0.542101 0.539584 0.400336 0.028 Uiso 1 1 calc R U . . . C11 C 0.6145(3) 0.4724(4) 0.4053(3) 0.0240(14) Uani 1 1 d . . . . . C12 C 0.6422(3) 0.4169(4) 0.3804(3) 0.0233(14) Uani 1 1 d . . . . . H12 H 0.633680 0.409379 0.343948 0.028 Uiso 1 1 calc R U . . . C13 C 0.6822(3) 0.3714(4) 0.4075(3) 0.0228(14) Uani 1 1 d . . . . . C14 C 0.7165(3) 0.3197(3) 0.3756(3) 0.0248(14) Uani 1 1 d . . . . . C15 C 0.6883(3) 0.2844(3) 0.3352(3) 0.0240(14) Uani 1 1 d . . . . . C16 C 0.6228(3) 0.2742(4) 0.3310(3) 0.0235(14) Uani 1 1 d . . . . . H16 H 0.597522 0.291955 0.358270 0.028 Uiso 1 1 calc R U . . . C17 C 0.5942(3) 0.2409(4) 0.2905(3) 0.0257(15) Uani 1 1 d . . . . . C18 C 0.5242(3) 0.2264(4) 0.2891(3) 0.0269(15) Uani 1 1 d . . . . . C19 C 0.4936(3) 0.2520(5) 0.3399(3) 0.0373(19) Uani 1 1 d . . . . . H19A H 0.515957 0.233583 0.370731 0.056 Uiso 1 1 calc R U . . . H19B H 0.450241 0.236955 0.340607 0.056 Uiso 1 1 calc R U . . . H19C H 0.495156 0.301868 0.340903 0.056 Uiso 1 1 calc R U . . . C20 C 0.8103(3) 0.2245(4) 0.2122(3) 0.0373(18) Uani 1 1 d . . . . . H20A H 0.833349 0.227196 0.179048 0.056 Uiso 1 1 calc R U . . . H20B H 0.826322 0.186573 0.233479 0.056 Uiso 1 1 calc R U . . . H20C H 0.815498 0.267150 0.231855 0.056 Uiso 1 1 calc R U . . . C21 C 0.7407(3) 0.2129(4) 0.1997(3) 0.0288(15) Uani 1 1 d . . . . . C22 C 0.7218(3) 0.2618(5) 0.1537(3) 0.0363(18) Uani 1 1 d . . . . . H22A H 0.749106 0.254182 0.123532 0.054 Uiso 1 1 calc R U . . . H22B H 0.725824 0.309131 0.165581 0.054 Uiso 1 1 calc R U . . . H22C H 0.678686 0.252918 0.143022 0.054 Uiso 1 1 calc R U . . . C23 C 0.7328(4) 0.1381(4) 0.1832(3) 0.0350(17) Uani 1 1 d . . . . . H23A H 0.688706 0.128792 0.176172 0.052 Uiso 1 1 calc R U . . . H23B H 0.747886 0.108443 0.211647 0.052 Uiso 1 1 calc R U . . . H23C H 0.756572 0.129519 0.151083 0.052 Uiso 1 1 calc R U . . . C24 C 0.7013(3) 0.2295(4) 0.2481(3) 0.0266(15) Uani 1 1 d . . . . . C25 C 0.7254(3) 0.2567(4) 0.2924(3) 0.0248(14) Uani 1 1 d . . . . . H25 H 0.769325 0.257985 0.296126 0.030 Uiso 1 1 calc R U . . . C26 C 0.5465(3) 0.5021(3) 0.3241(3) 0.0253(15) Uani 1 1 d . . . . . C27 C 0.4831(3) 0.4898(3) 0.3223(3) 0.0240(14) Uani 1 1 d . . . . . H27 H 0.459858 0.495075 0.353678 0.029 Uiso 1 1 calc R U . . . C28 C 0.4523(3) 0.4701(4) 0.2762(3) 0.0284(15) Uani 1 1 d . . . . . C29 C 0.4885(3) 0.4594(4) 0.2304(3) 0.0276(15) Uani 1 1 d . . . . . C30 C 0.5532(3) 0.4713(4) 0.2311(3) 0.0266(15) Uani 1 1 d . . . . . C31 C 0.5798(3) 0.4934(4) 0.2783(3) 0.0248(14) Uani 1 1 d . . . . . H31 H 0.623085 0.502951 0.279131 0.030 Uiso 1 1 calc R U . . . C32 C 0.5931(3) 0.4608(4) 0.1807(3) 0.0304(16) Uani 1 1 d . . . . . C33 C 0.5721(4) 0.5107(4) 0.1366(3) 0.0383(18) Uani 1 1 d . . . . . H33A H 0.580878 0.557549 0.147689 0.057 Uiso 1 1 calc R U . . . H33B H 0.527392 0.505477 0.129964 0.057 Uiso 1 1 calc R U . . . H33C H 0.594704 0.500683 0.104090 0.057 Uiso 1 1 calc R U . . . C34 C 0.5879(4) 0.3855(4) 0.1622(3) 0.0384(18) Uani 1 1 d . . . . . H34A H 0.611802 0.379241 0.129880 0.058 Uiso 1 1 calc R U . . . H34B H 0.544192 0.374297 0.155179 0.058 Uiso 1 1 calc R U . . . H34C H 0.604342 0.355469 0.189972 0.058 Uiso 1 1 calc R U . . . C35 C 0.6618(4) 0.4742(5) 0.1917(3) 0.045(2) Uani 1 1 d . . . . . H35A H 0.685074 0.469474 0.158839 0.067 Uiso 1 1 calc R U . . . H35B H 0.677443 0.441274 0.217749 0.067 Uiso 1 1 calc R U . . . H35C H 0.667111 0.520441 0.205574 0.067 Uiso 1 1 calc R U . . . C36 C 0.3806(3) 0.4593(4) 0.2754(3) 0.0287(16) Uani 1 1 d . . . . . C37 C 0.3642(4) 0.3845(4) 0.2605(4) 0.0398(19) Uani 1 1 d . . . . . H37A H 0.379387 0.353831 0.288274 0.060 Uiso 1 1 calc R U . . . H37B H 0.383797 0.372777 0.226913 0.060 Uiso 1 1 calc R U . . . H37C H 0.319025 0.379891 0.256775 0.060 Uiso 1 1 calc R U . . . C38 C 0.3525(3) 0.4731(5) 0.3285(3) 0.0374(18) Uani 1 1 d . . . . . H38A H 0.307096 0.473051 0.325131 0.056 Uiso 1 1 calc R U . . . H38B H 0.366537 0.517552 0.341514 0.056 Uiso 1 1 calc R U . . . H38C H 0.365498 0.437577 0.353532 0.056 Uiso 1 1 calc R U . . . C39 C 0.3500(3) 0.5079(4) 0.2350(3) 0.0332(17) Uani 1 1 d . . . . . H39A H 0.304760 0.504597 0.237534 0.050 Uiso 1 1 calc R U . . . H39B H 0.362736 0.495186 0.199231 0.050 Uiso 1 1 calc R U . . . H39C H 0.363161 0.554690 0.242440 0.050 Uiso 1 1 calc R U . . . C40 C 0.6824(3) 0.7103(4) 0.3519(2) 0.0241(14) Uani 1 1 d . . . . . C41 C 0.7103(4) 0.8241(4) 0.3749(3) 0.0373(18) Uani 1 1 d . . . . . C42 C 0.7512(4) 0.8820(4) 0.3594(3) 0.044(2) Uani 1 1 d . . . . . H42A H 0.761278 0.909492 0.390676 0.065 Uiso 1 1 calc R U . . . H42B H 0.729676 0.910247 0.333096 0.065 Uiso 1 1 calc R U . . . H42C H 0.789653 0.864103 0.344320 0.065 Uiso 1 1 calc R U . . . O20 O 0.6770(3) 0.8249(4) 0.4122(3) 0.0640(19) Uani 1 1 d . . . . . C44 C 0.6184(3) 0.7141(4) 0.3574(3) 0.0260(15) Uani 1 1 d . . . . . H44 H 0.597388 0.756492 0.354595 0.031 Uiso 1 1 calc R U . . . C45 C 0.5860(3) 0.6545(4) 0.3672(3) 0.0254(15) Uani 1 1 d . . . . . C46 C 0.4992(3) 0.6911(4) 0.4153(3) 0.0333(17) Uani 1 1 d . . . . . C47 C 0.4308(3) 0.6834(4) 0.4185(3) 0.0362(18) Uani 1 1 d . . . . . H47A H 0.420730 0.636995 0.429650 0.054 Uiso 1 1 calc R U . . . H47B H 0.411968 0.692347 0.383748 0.054 Uiso 1 1 calc R U . . . H47C H 0.414521 0.715943 0.444280 0.054 Uiso 1 1 calc R U . . . C48 C 0.8168(3) 0.6002(4) 0.3869(3) 0.0244(14) Uani 1 1 d . . . . . C49 C 0.8059(3) 0.6046(4) 0.4417(3) 0.0236(14) Uani 1 1 d . . . . . C50 C 0.7260(3) 0.6490(4) 0.4975(3) 0.0339(18) Uani 1 1 d . . . . . C51 C 0.6875(4) 0.7125(5) 0.5031(3) 0.043(2) Uani 1 1 d . . . . . H51A H 0.659223 0.716734 0.472657 0.064 Uiso 1 1 calc R U . . . H51B H 0.714947 0.752333 0.504676 0.064 Uiso 1 1 calc R U . . . H51C H 0.663411 0.709888 0.535633 0.064 Uiso 1 1 calc R U . . . C52 C 0.8347(3) 0.5594(3) 0.4768(2) 0.0225(14) Uani 1 1 d . . . . . H52 H 0.828308 0.562978 0.513763 0.027 Uiso 1 1 calc R U . . . C53 C 0.8725(3) 0.5098(4) 0.4568(3) 0.0242(15) Uani 1 1 d . . . . . C54 C 0.9347(3) 0.4791(4) 0.5321(3) 0.0243(14) Uani 1 1 d . . . . . C55 C 0.9526(4) 0.4190(4) 0.5649(3) 0.0353(17) Uani 1 1 d . . . . . H55A H 0.980082 0.433696 0.593884 0.053 Uiso 1 1 calc R U . . . H55B H 0.974337 0.385779 0.542900 0.053 Uiso 1 1 calc R U . . . H55C H 0.915236 0.398037 0.579448 0.053 Uiso 1 1 calc R U . . . C56 C 0.8843(3) 0.5017(4) 0.4034(3) 0.0236(14) Uani 1 1 d . . . . . C57 C 0.9220(3) 0.4421(3) 0.3848(3) 0.0219(14) Uani 1 1 d . . . . . H57 H 0.957654 0.437227 0.410209 0.026 Uiso 1 1 calc R U . . . C58 C 0.8839(3) 0.3762(3) 0.3887(2) 0.0220(14) Uani 1 1 d . . . . . C59 C 0.9137(3) 0.3136(4) 0.3961(3) 0.0237(14) Uani 1 1 d . . . . . C60 C 1.0055(3) 0.2988(4) 0.4470(3) 0.0284(16) Uani 1 1 d . . . . . C61 C 1.0745(3) 0.3035(4) 0.4440(3) 0.0356(17) Uani 1 1 d . . . . . H61A H 1.091140 0.322177 0.477243 0.053 Uiso 1 1 calc R U . . . H61B H 1.085878 0.333474 0.414704 0.053 Uiso 1 1 calc R U . . . H61C H 1.091932 0.258093 0.438200 0.053 Uiso 1 1 calc R U . . . C62 C 0.8803(3) 0.2529(4) 0.3978(3) 0.0281(15) Uani 1 1 d . . . . . H62 H 0.901139 0.210672 0.402429 0.034 Uiso 1 1 calc R U . . . C63 C 0.8169(3) 0.2550(4) 0.3925(3) 0.0265(15) Uani 1 1 d . . . . . C64 C 0.7903(4) 0.1431(4) 0.3648(4) 0.042(2) Uani 1 1 d . . . . . C65 C 0.7440(6) 0.0873(5) 0.3735(5) 0.070(3) Uani 1 1 d . . . . . H65A H 0.736535 0.082318 0.411425 0.104 Uiso 1 1 calc R U . . . H65B H 0.760279 0.044460 0.359431 0.104 Uiso 1 1 calc R U . . . H65C H 0.704919 0.098627 0.355266 0.104 Uiso 1 1 calc R U . . . C66 C 0.7850(3) 0.3159(3) 0.3843(2) 0.0228(14) Uani 1 1 d . . . . . C67 C 0.8199(3) 0.3764(4) 0.3839(3) 0.0228(14) Uani 1 1 d . . . . . H67 H 0.798873 0.418667 0.380200 0.027 Uiso 1 1 calc R U . . . C68 C 0.9500(3) 0.4475(3) 0.3297(3) 0.0244(14) Uani 1 1 d . . . . . C69 C 0.9133(3) 0.4446(4) 0.2834(3) 0.0245(14) Uani 1 1 d . . . . . H69 H 0.869552 0.440806 0.286636 0.029 Uiso 1 1 calc R U . . . C70 C 0.9384(3) 0.4470(4) 0.2336(3) 0.0268(15) Uani 1 1 d . . . . . C71 C 0.8965(3) 0.4450(4) 0.1834(3) 0.0338(18) Uani 1 1 d . . . . . C72 C 0.8272(3) 0.4428(5) 0.1978(3) 0.0387(19) Uani 1 1 d . . . . . H72A H 0.801770 0.447065 0.165533 0.058 Uiso 1 1 calc R U . . . H72B H 0.817777 0.480403 0.221786 0.058 Uiso 1 1 calc R U . . . H72C H 0.817911 0.399388 0.215120 0.058 Uiso 1 1 calc R U . . . C73 C 0.9060(4) 0.5088(5) 0.1489(3) 0.045(2) Uani 1 1 d . . . . . H73A H 0.877182 0.507595 0.118664 0.067 Uiso 1 1 calc R U . . . H73B H 0.948826 0.509786 0.136174 0.067 Uiso 1 1 calc R U . . . H73C H 0.898148 0.549706 0.170008 0.067 Uiso 1 1 calc R U . . . C74 C 0.9100(4) 0.3802(5) 0.1513(3) 0.047(2) Uani 1 1 d . . . . . H74A H 0.898850 0.340038 0.172119 0.071 Uiso 1 1 calc R U . . . H74B H 0.954268 0.378471 0.142919 0.071 Uiso 1 1 calc R U . . . H74C H 0.885418 0.380848 0.118439 0.071 Uiso 1 1 calc R U . . . C75 C 1.0033(3) 0.4518(4) 0.2307(3) 0.0297(16) Uani 1 1 d . . . . . C76 C 1.0422(3) 0.4556(4) 0.2760(3) 0.0261(15) Uani 1 1 d . . . . . C77 C 1.1142(3) 0.4576(4) 0.2733(3) 0.0313(16) Uani 1 1 d . . . . . C78 C 1.1369(3) 0.3895(5) 0.2511(4) 0.0399(19) Uani 1 1 d . . . . . H78A H 1.117686 0.381627 0.216336 0.060 Uiso 1 1 calc R U . . . H78B H 1.125387 0.352624 0.275164 0.060 Uiso 1 1 calc R U . . . H78C H 1.182186 0.390714 0.247642 0.060 Uiso 1 1 calc R U . . . C79 C 1.1376(3) 0.5173(5) 0.2397(3) 0.041(2) Uani 1 1 d . . . . . H79A H 1.182980 0.520095 0.242734 0.062 Uiso 1 1 calc R U . . . H79B H 1.119187 0.559782 0.252291 0.062 Uiso 1 1 calc R U . . . H79C H 1.125676 0.509934 0.202631 0.062 Uiso 1 1 calc R U . . . C80 C 1.1443(3) 0.4651(5) 0.3283(3) 0.0410(19) Uani 1 1 d . . . . . H80A H 1.189615 0.464850 0.325011 0.061 Uiso 1 1 calc R U . . . H80B H 1.131481 0.427019 0.350693 0.061 Uiso 1 1 calc R U . . . H80C H 1.131046 0.508056 0.344194 0.061 Uiso 1 1 calc R U . . . C81 C 1.0133(3) 0.4537(3) 0.3250(3) 0.0238(14) Uani 1 1 d . . . . . H81 H 1.038104 0.456781 0.356202 0.029 Uiso 1 1 calc R U . . . C82 C 0.8558(3) 0.5493(4) 0.3695(3) 0.0235(14) Uani 1 1 d . . . . . H82 H 0.863826 0.546292 0.332759 0.028 Uiso 1 1 calc R U . . . C83 C 0.8787(3) 0.6707(3) 0.2987(3) 0.0253(15) Uani 1 1 d . . . . . H83 H 0.903084 0.659830 0.329044 0.030 Uiso 1 1 calc R U . . . C84 C 0.9083(3) 0.6888(4) 0.2546(3) 0.0288(16) Uani 1 1 d . . . . . C85 C 0.8698(3) 0.7060(3) 0.2057(3) 0.0243(14) Uani 1 1 d . . . . . C86 C 0.7794(4) 0.6655(5) 0.1156(3) 0.042(2) Uani 1 1 d . . . . . H86A H 0.775723 0.618701 0.128703 0.063 Uiso 1 1 calc R U . . . H86B H 0.822363 0.674025 0.105088 0.063 Uiso 1 1 calc R U . . . H86C H 0.751587 0.671810 0.085105 0.063 Uiso 1 1 calc R U . . . C87 C 0.7711(4) 0.7904(4) 0.1412(3) 0.0381(18) Uani 1 1 d . . . . . H87A H 0.748117 0.798096 0.108097 0.057 Uiso 1 1 calc R U . . . H87B H 0.815443 0.798699 0.135597 0.057 Uiso 1 1 calc R U . . . H87C H 0.755859 0.821436 0.168423 0.057 Uiso 1 1 calc R U . . . C88 C 0.9796(3) 0.6941(4) 0.2512(3) 0.0295(16) Uani 1 1 d . . . . . C89 C 0.9989(3) 0.7689(4) 0.2406(3) 0.0391(19) Uani 1 1 d . . . . . H89A H 1.043577 0.770811 0.233711 0.059 Uiso 1 1 calc R U . . . H89B H 0.989445 0.796849 0.271495 0.059 Uiso 1 1 calc R U . . . H89C H 0.975906 0.786166 0.209712 0.059 Uiso 1 1 calc R U . . . C90 C 1.0103(3) 0.6714(4) 0.3035(3) 0.0380(18) Uani 1 1 d . . . . . H90A H 0.998345 0.624301 0.311213 0.057 Uiso 1 1 calc R U . . . H90B H 0.996681 0.701134 0.332185 0.057 Uiso 1 1 calc R U . . . H90C H 1.055604 0.674140 0.300431 0.057 Uiso 1 1 calc R U . . . C91 C 1.0045(3) 0.6476(4) 0.2081(3) 0.0375(18) Uani 1 1 d . . . . . H91A H 1.049700 0.652567 0.206261 0.056 Uiso 1 1 calc R U . . . H91B H 0.985635 0.660155 0.174066 0.056 Uiso 1 1 calc R U . . . H91C H 0.994133 0.600250 0.216410 0.056 Uiso 1 1 calc R U . . . C92 C 0.6274(3) 0.4799(4) 0.4587(3) 0.0239(14) Uani 1 1 d . . . . . C93 C 0.5660(3) 0.5314(4) 0.5261(3) 0.0278(15) Uani 1 1 d . . . . . C94 C 0.5466(4) 0.6000(5) 0.5452(3) 0.0410(19) Uani 1 1 d . . . . . H94A H 0.527729 0.595632 0.580065 0.061 Uiso 1 1 calc R U . . . H94B H 0.516218 0.619532 0.520271 0.061 Uiso 1 1 calc R U . . . H94C H 0.582955 0.629808 0.547648 0.061 Uiso 1 1 calc R U . . . C95 C 0.6658(3) 0.4361(4) 0.4876(3) 0.0231(14) Uani 1 1 d . . . . . H95 H 0.672946 0.442603 0.524411 0.028 Uiso 1 1 calc R U . . . C96 C 0.6932(3) 0.3827(4) 0.4606(3) 0.0261(15) Uani 1 1 d . . . . . C97 C 0.7765(3) 0.3529(4) 0.5223(3) 0.0303(16) Uani 1 1 d . . . . . C98 C 0.8194(4) 0.2936(5) 0.5322(3) 0.0395(19) Uani 1 1 d . . . . . H98A H 0.854876 0.296604 0.508372 0.059 Uiso 1 1 calc R U . . . H98B H 0.797033 0.250962 0.525726 0.059 Uiso 1 1 calc R U . . . H98C H 0.834352 0.294800 0.568940 0.059 Uiso 1 1 calc R U . . . C99 C 0.6325(3) 0.2197(4) 0.2443(3) 0.0270(15) Uani 1 1 d . . . . . C100 C 0.5131(4) 0.1493(4) 0.2827(4) 0.0396(19) Uani 1 1 d . . . . . H10X H 0.532834 0.125084 0.312353 0.059 Uiso 1 1 calc R U . . . H10Y H 0.531152 0.133826 0.249460 0.059 Uiso 1 1 calc R U . . . H10Z H 0.468407 0.140098 0.282371 0.059 Uiso 1 1 calc R U . . . C101 C 0.4926(3) 0.2644(4) 0.2419(3) 0.0306(16) Uani 1 1 d . . . . . H11X H 0.449389 0.249386 0.238225 0.046 Uiso 1 1 calc R U . . . H11Y H 0.514937 0.254154 0.209309 0.046 Uiso 1 1 calc R U . . . H11Z H 0.493728 0.313556 0.248438 0.046 Uiso 1 1 calc R U . . . 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 C00A 0.049(15) 0.053(15) 0.046(13) 0.005(11) 0.018(11) 0.016(13) Cl1A 0.051(4) 0.060(4) 0.032(3) -0.009(3) -0.003(3) 0.005(3) Cl2A 0.107(7) 0.124(8) 0.097(6) -0.074(6) 0.059(5) -0.061(6) Cl3A 0.104(8) 0.118(8) 0.072(5) 0.045(5) 0.022(5) 0.069(7) Cl1B 0.091(7) 0.063(6) 0.032(4) -0.015(3) -0.015(4) 0.028(5) Cl2B 0.064(5) 0.075(7) 0.168(12) -0.030(7) 0.022(6) 0.011(5) Cl3B 0.080(6) 0.052(5) 0.074(5) 0.012(4) -0.011(5) 0.011(4) C01 0.09(2) 0.046(15) 0.09(2) -0.002(13) 0.014(16) 0.019(14) C02 0.086(19) 0.09(2) 0.048(14) 0.017(13) -0.003(13) 0.036(17) C03 0.063(15) 0.052(15) 0.09(2) 0.012(14) -0.009(14) -0.007(13) C04 0.044(12) 0.11(2) 0.017(9) 0.022(11) -0.003(8) 0.000(13) C05 0.049(12) 0.09(2) 0.032(11) -0.010(12) -0.002(9) -0.005(13) C06 0.17(3) 0.25(5) 0.005(9) 0.019(16) -0.031(14) -0.15(4) O1 0.027(3) 0.043(3) 0.033(3) -0.005(2) -0.008(2) 0.000(2) O2 0.029(2) 0.025(3) 0.039(3) 0.001(2) 0.003(2) 0.000(2) O3 0.019(2) 0.028(3) 0.030(2) -0.002(2) -0.0005(19) 0.004(2) O4 0.040(3) 0.077(5) 0.046(3) -0.030(3) -0.002(3) 0.008(3) O5 0.028(2) 0.030(3) 0.032(3) -0.003(2) -0.001(2) 0.009(2) O6 0.040(3) 0.045(4) 0.040(3) 0.004(3) 0.007(2) 0.003(3) O7 0.026(2) 0.024(2) 0.025(2) 0.0006(19) -0.0049(19) 0.005(2) O8 0.033(3) 0.032(3) 0.037(3) -0.005(2) -0.012(2) 0.001(2) O9 0.017(2) 0.029(3) 0.034(3) -0.005(2) -0.0016(19) 0.003(2) O10 0.038(3) 0.078(5) 0.028(3) 0.000(3) -0.003(2) 0.006(3) O11 0.031(3) 0.023(3) 0.045(3) -0.001(2) -0.003(2) -0.001(2) O12 0.050(4) 0.041(4) 0.066(4) -0.021(3) 0.001(3) 0.007(3) O13 0.034(3) 0.062(4) 0.032(3) -0.002(3) 0.013(2) -0.006(3) O14 0.028(3) 0.054(4) 0.039(3) 0.018(3) 0.000(2) -0.005(3) O15 0.027(2) 0.033(3) 0.020(2) -0.003(2) 0.0036(19) 0.002(2) O16 0.041(3) 0.035(3) 0.036(3) 0.001(2) 0.015(2) 0.005(3) O17 0.027(2) 0.025(3) 0.029(2) 0.005(2) 0.000(2) 0.004(2) O18 0.036(3) 0.050(4) 0.038(3) -0.009(3) -0.009(2) 0.004(3) O19 0.027(2) 0.051(3) 0.032(3) -0.013(2) -0.003(2) -0.005(2) C1 0.032(4) 0.044(5) 0.030(4) 0.003(3) -0.013(3) -0.001(3) C2 0.027(3) 0.034(4) 0.026(3) 0.005(3) -0.004(3) 0.001(3) C3 0.026(3) 0.023(4) 0.031(4) -0.001(3) -0.005(3) -0.002(3) C4 0.013(3) 0.030(4) 0.031(4) 0.001(3) -0.003(3) 0.003(3) C5 0.023(3) 0.027(4) 0.023(3) 0.000(3) -0.004(3) 0.000(3) C6 0.021(3) 0.022(3) 0.027(3) 0.000(3) -0.003(3) -0.002(3) C7 0.026(3) 0.025(4) 0.018(3) -0.001(3) -0.001(3) -0.001(3) C8 0.027(3) 0.026(4) 0.018(3) -0.002(3) -0.003(3) 0.006(3) C9 0.016(3) 0.028(4) 0.023(3) 0.004(3) -0.002(2) 0.000(3) C10 0.016(3) 0.028(4) 0.027(3) 0.001(3) 0.005(3) 0.002(3) C11 0.015(3) 0.025(4) 0.032(3) 0.000(3) 0.002(3) 0.000(3) C12 0.016(3) 0.029(4) 0.024(3) 0.000(3) 0.005(3) -0.002(3) C13 0.019(3) 0.027(4) 0.023(3) 0.002(3) 0.001(3) -0.009(3) C14 0.024(3) 0.022(3) 0.028(3) 0.002(3) -0.001(3) -0.003(3) C15 0.023(3) 0.024(4) 0.024(3) 0.002(3) 0.000(3) 0.001(3) C16 0.022(3) 0.027(4) 0.022(3) 0.001(3) 0.005(3) 0.000(3) C17 0.018(3) 0.026(4) 0.033(4) -0.004(3) 0.000(3) 0.002(3) C18 0.021(3) 0.027(4) 0.034(4) -0.006(3) -0.001(3) 0.000(3) C19 0.021(3) 0.058(5) 0.033(4) -0.002(4) 0.001(3) -0.006(4) C20 0.027(4) 0.043(5) 0.042(4) -0.002(4) 0.003(3) -0.002(3) C21 0.029(4) 0.026(4) 0.031(4) 0.003(3) 0.000(3) 0.001(3) C22 0.027(4) 0.048(5) 0.034(4) 0.001(3) 0.006(3) -0.001(3) C23 0.033(4) 0.033(4) 0.040(4) -0.013(3) 0.007(3) -0.001(3) C24 0.025(3) 0.024(4) 0.031(4) -0.002(3) -0.001(3) 0.000(3) C25 0.017(3) 0.027(4) 0.030(3) -0.002(3) -0.002(3) 0.001(3) C26 0.021(3) 0.023(3) 0.032(4) 0.003(3) -0.001(3) 0.005(3) C27 0.023(3) 0.024(4) 0.025(3) 0.002(3) 0.001(3) 0.002(3) C28 0.020(3) 0.028(4) 0.037(4) -0.005(3) -0.003(3) 0.004(3) C29 0.029(3) 0.026(4) 0.028(3) 0.000(3) -0.006(3) -0.001(3) C30 0.028(3) 0.026(4) 0.026(3) -0.002(3) 0.000(3) 0.005(3) C31 0.019(3) 0.027(4) 0.028(3) 0.000(3) 0.000(3) 0.000(3) C32 0.033(4) 0.033(4) 0.025(3) -0.007(3) 0.001(3) 0.005(3) C33 0.050(5) 0.035(4) 0.030(4) 0.007(3) 0.009(3) 0.001(4) C34 0.042(4) 0.040(5) 0.033(4) -0.001(3) 0.007(3) 0.005(4) C35 0.039(4) 0.061(6) 0.035(4) -0.001(4) 0.013(3) 0.004(4) C36 0.017(3) 0.028(4) 0.041(4) 0.000(3) -0.004(3) 0.001(3) C37 0.029(4) 0.032(4) 0.058(5) 0.001(4) -0.003(4) -0.002(3) C38 0.020(3) 0.047(5) 0.045(4) 0.002(4) -0.001(3) 0.001(3) C39 0.019(3) 0.040(4) 0.040(4) 0.000(3) -0.007(3) 0.003(3) C40 0.027(3) 0.028(4) 0.017(3) 0.000(3) 0.000(3) -0.007(3) C41 0.039(4) 0.032(4) 0.041(4) 0.002(3) 0.002(4) 0.000(4) C42 0.053(5) 0.033(4) 0.045(5) -0.002(4) -0.005(4) -0.004(4) O20 0.073(4) 0.054(4) 0.066(4) -0.026(3) 0.018(4) -0.019(4) C44 0.027(3) 0.023(4) 0.028(3) -0.004(3) -0.002(3) 0.006(3) C45 0.021(3) 0.032(4) 0.023(3) -0.001(3) -0.005(3) -0.001(3) C46 0.028(4) 0.046(5) 0.026(4) 0.002(3) 0.002(3) 0.012(3) C47 0.030(4) 0.046(5) 0.033(4) -0.001(3) 0.005(3) 0.010(4) C48 0.018(3) 0.026(4) 0.029(3) 0.005(3) -0.004(3) -0.004(3) C49 0.021(3) 0.026(4) 0.024(3) 0.001(3) -0.003(3) -0.002(3) C50 0.029(4) 0.040(5) 0.033(4) -0.012(4) -0.009(3) 0.004(3) C51 0.035(4) 0.058(6) 0.035(4) -0.015(4) -0.005(3) 0.021(4) C52 0.023(3) 0.025(4) 0.019(3) 0.000(3) -0.003(3) 0.001(3) C53 0.018(3) 0.032(4) 0.023(3) 0.001(3) -0.007(3) -0.005(3) C54 0.022(3) 0.028(4) 0.023(3) -0.004(3) -0.005(3) 0.005(3) C55 0.039(4) 0.040(4) 0.026(4) 0.006(3) -0.012(3) 0.007(4) C56 0.016(3) 0.026(4) 0.029(3) -0.002(3) -0.003(3) -0.006(3) C57 0.017(3) 0.025(4) 0.023(3) -0.002(3) -0.004(2) 0.000(3) C58 0.023(3) 0.027(4) 0.016(3) -0.001(3) 0.000(2) 0.001(3) C59 0.023(3) 0.026(4) 0.022(3) -0.001(3) 0.001(3) 0.002(3) C60 0.031(4) 0.029(4) 0.025(4) -0.009(3) -0.007(3) 0.009(3) C61 0.033(4) 0.038(4) 0.036(4) -0.012(3) -0.007(3) 0.007(3) C62 0.029(4) 0.022(4) 0.033(4) -0.004(3) -0.003(3) 0.000(3) C63 0.027(3) 0.025(4) 0.028(3) -0.007(3) 0.000(3) 0.002(3) C64 0.036(4) 0.032(4) 0.059(5) -0.013(4) -0.012(4) 0.004(4) C65 0.079(7) 0.039(6) 0.090(8) -0.016(5) -0.009(6) -0.023(5) C66 0.027(3) 0.023(3) 0.019(3) 0.003(3) 0.004(3) -0.002(3) C67 0.020(3) 0.024(3) 0.025(3) -0.006(3) -0.001(3) 0.000(3) C68 0.024(3) 0.025(4) 0.024(3) -0.002(3) -0.001(3) 0.001(3) C69 0.021(3) 0.029(4) 0.024(3) 0.000(3) -0.002(3) -0.002(3) C70 0.028(3) 0.031(4) 0.021(3) 0.000(3) 0.001(3) 0.003(3) C71 0.026(3) 0.053(5) 0.022(3) 0.004(3) -0.004(3) -0.006(3) C72 0.031(4) 0.060(5) 0.025(4) 0.002(3) -0.008(3) -0.006(4) C73 0.040(4) 0.065(6) 0.029(4) 0.016(4) -0.008(3) -0.004(4) C74 0.041(4) 0.072(6) 0.029(4) -0.005(4) -0.002(3) -0.017(4) C75 0.025(3) 0.032(4) 0.032(4) -0.001(3) 0.003(3) 0.001(3) C76 0.020(3) 0.025(4) 0.033(4) -0.002(3) 0.001(3) 0.001(3) C77 0.021(3) 0.036(4) 0.037(4) -0.002(3) 0.006(3) -0.001(3) C78 0.025(4) 0.044(5) 0.052(5) -0.010(4) 0.006(3) 0.005(3) C79 0.023(3) 0.050(5) 0.052(5) 0.012(4) -0.001(3) -0.008(4) C80 0.021(3) 0.050(5) 0.052(5) -0.006(4) -0.002(3) -0.003(4) C81 0.017(3) 0.026(4) 0.029(3) 0.000(3) -0.002(3) 0.003(3) C82 0.016(3) 0.032(4) 0.022(3) 0.001(3) -0.002(2) -0.002(3) C83 0.024(3) 0.023(3) 0.029(3) 0.006(3) -0.010(3) 0.000(3) C84 0.023(3) 0.027(4) 0.036(4) 0.006(3) -0.007(3) 0.000(3) C85 0.027(3) 0.018(3) 0.028(4) 0.001(3) 0.002(3) -0.001(3) C86 0.037(4) 0.057(5) 0.033(4) 0.001(4) -0.005(3) 0.003(4) C87 0.030(4) 0.041(5) 0.044(4) 0.015(4) -0.003(3) -0.005(3) C88 0.020(3) 0.031(4) 0.038(4) 0.009(3) 0.000(3) -0.001(3) C89 0.024(3) 0.040(5) 0.054(5) 0.017(4) -0.003(3) -0.007(3) C90 0.021(3) 0.040(5) 0.052(5) 0.014(4) -0.005(3) 0.001(3) C91 0.023(3) 0.034(4) 0.055(5) 0.009(4) 0.001(3) -0.002(3) C92 0.019(3) 0.029(4) 0.024(3) -0.010(3) 0.004(3) -0.003(3) C93 0.027(3) 0.033(4) 0.024(3) 0.002(3) 0.003(3) 0.007(3) C94 0.048(5) 0.045(5) 0.030(4) -0.012(3) 0.007(3) 0.012(4) C95 0.020(3) 0.027(4) 0.023(3) 0.000(3) 0.005(3) -0.004(3) C96 0.019(3) 0.031(4) 0.028(3) 0.005(3) 0.001(3) 0.000(3) C97 0.027(3) 0.044(5) 0.021(3) 0.005(3) 0.001(3) 0.005(3) C98 0.030(4) 0.053(5) 0.035(4) 0.000(4) 0.002(3) 0.010(4) C99 0.023(3) 0.027(4) 0.031(4) 0.002(3) -0.003(3) -0.002(3) C100 0.032(4) 0.034(4) 0.052(5) -0.005(4) 0.004(4) -0.005(3) C101 0.025(3) 0.035(4) 0.032(4) -0.004(3) -0.005(3) 0.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Cl3A C00A Cl2A 114.6(16) . . ? Cl3A C00A Cl1A 109.1(15) . . ? Cl2A C00A Cl1A 107.7(15) . . ? Cl3A C00A H00A 108.4 . . ? Cl2A C00A H00A 108.4 . . ? Cl1A C00A H00A 108.4 . . ? C00A Cl2A C01 153.6(11) . 3_656 ? Cl1B C00B Cl2B 113(2) . . ? Cl1B C00B Cl3B 111.0(19) . . ? Cl2B C00B Cl3B 105.8(17) . . ? Cl1B C00B H00B 108.9 . . ? Cl2B C00B H00B 108.9 . . ? Cl3B C00B H00B 108.9 . . ? C02 C01 Cl2A 89.8(19) . 3_656 ? C02 C01 H01A 109.5 . . ? Cl2A C01 H01A 44.5 3_656 . ? C02 C01 H01B 109.5 . . ? Cl2A C01 H01B 80.0 3_656 . ? H01A C01 H01B 109.5 . . ? C02 C01 H01C 109.5 . . ? Cl2A C01 H01C 153.1 3_656 . ? H01A C01 H01C 109.5 . . ? H01B C01 H01C 109.5 . . ? C03 C02 C01 113(2) . . ? C03 C02 H02A 108.9 . . ? C01 C02 H02A 108.9 . . ? C03 C02 H02B 108.9 . . ? C01 C02 H02B 108.9 . . ? H02A C02 H02B 107.7 . . ? C02 C03 C04 118(3) . . ? C02 C03 H03 120.9 . . ? C04 C03 H03 120.9 . . ? C05 C04 C03 117(2) . . ? C05 C04 H04 121.4 . . ? C03 C04 H04 121.4 . . ? C04 C05 C06 125(2) . . ? C04 C05 H05A 106.0 . . ? C06 C05 H05A 106.0 . . ? C04 C05 H05B 106.0 . . ? C06 C05 H05B 106.0 . . ? H05A C05 H05B 106.3 . . ? C05 C06 H06A 114.1 . . ? C05 C06 H06B 114.0 . . ? H06A C06 H06B 104.5 . . ? C05 C06 H06C 114.1 . . ? H06A C06 H06C 104.5 . . ? H06B C06 H06C 104.5 . . ? C07 C08 C09 149(3) . . ? C010 C09 C08 108(4) . . ? C09 C010 C011 173(4) . . ? C010 C011 C012 92(3) . . ? C29 O1 H1O 73(7) . . ? C41 O2 C40 119.2(6) . . ? C46 O3 C45 117.5(5) . . ? C50 O5 C49 121.4(6) . . ? C54 O7 C53 118.2(5) . . ? C60 O9 C59 117.8(5) . . ? C64 O11 C63 118.4(6) . . ? C75 O13 H13O 101(5) . . ? C93 O15 C92 119.6(6) . . ? C97 O17 C96 121.9(6) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C86 C2 C1 107.6(6) . . ? C86 C2 C3 110.1(6) . . ? C1 C2 C3 112.1(6) . . ? C86 C2 C87 110.7(6) . . ? C1 C2 C87 107.4(6) . . ? C3 C2 C87 108.9(6) . . ? C4 C3 C85 119.6(6) . . ? C4 C3 C2 121.0(6) . . ? C85 C3 C2 119.3(6) . . ? C3 C4 C5 122.9(6) . . ? C3 C4 H4 118.6 . . ? C5 C4 H4 118.6 . . ? C6 C5 C4 119.8(6) . . ? C6 C5 C83 123.2(6) . . ? C4 C5 C83 116.9(6) . . ? C5 C6 C7 121.4(6) . . ? C5 C6 C48 120.3(6) . . ? C7 C6 C48 117.7(6) . . ? C40 C7 C8 116.5(6) . . ? C40 C7 C6 124.6(6) . . ? C8 C7 C6 118.8(6) . . ? C9 C8 C7 123.3(6) . . ? C9 C8 H8 118.3 . . ? C7 C8 H8 118.3 . . ? C45 C9 C8 116.7(6) . . ? C45 C9 C10 120.0(5) . . ? C8 C9 C10 123.3(6) . . ? C11 C10 C9 111.0(5) . . ? C11 C10 C26 114.0(6) . . ? C9 C10 C26 111.7(5) . . ? C11 C10 H10 106.5 . . ? C9 C10 H10 106.5 . . ? C26 C10 H10 106.5 . . ? C92 C11 C12 116.2(6) . . ? C92 C11 C10 119.6(6) . . ? C12 C11 C10 124.0(6) . . ? C11 C12 C13 122.4(6) . . ? C11 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C96 C13 C12 117.9(6) . . ? C96 C13 C14 123.6(6) . . ? C12 C13 C14 118.0(6) . . ? C15 C14 C66 120.8(6) . . ? C15 C14 C13 121.9(6) . . ? C66 C14 C13 116.6(5) . . ? C14 C15 C16 123.7(6) . . ? C14 C15 C25 120.1(6) . . ? C16 C15 C25 116.2(6) . . ? C17 C16 C15 124.3(6) . . ? C17 C16 H16 117.9 . . ? C15 C16 H16 117.9 . . ? C16 C17 C99 118.2(6) . . ? C16 C17 C18 122.9(6) . . ? C99 C17 C18 118.8(6) . . ? C17 C18 C19 110.5(6) . . ? C17 C18 C100 109.6(6) . . ? C19 C18 C100 110.0(6) . . ? C17 C18 C101 110.3(6) . . ? C19 C18 C101 107.3(6) . . ? C100 C18 C101 109.0(6) . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 H20A 109.5 . . ? C21 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C21 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C20 C21 C24 110.6(6) . . ? C20 C21 C23 107.6(6) . . ? C24 C21 C23 111.0(6) . . ? C20 C21 C22 107.8(6) . . ? C24 C21 C22 108.9(6) . . ? C23 C21 C22 110.9(6) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C25 C24 C99 118.5(6) . . ? C25 C24 C21 122.7(6) . . ? C99 C24 C21 118.6(6) . . ? C24 C25 C15 124.1(6) . . ? C24 C25 H25 118.0 . . ? C15 C25 H25 118.0 . . ? C31 C26 C27 118.2(6) . . ? C31 C26 C10 122.5(6) . . ? C27 C26 C10 119.2(6) . . ? C26 C27 C28 122.4(6) . . ? C26 C27 H27 118.8 . . ? C28 C27 H27 118.8 . . ? C27 C28 C29 117.7(6) . . ? C27 C28 C36 120.7(6) . . ? C29 C28 C36 121.5(6) . . ? O1 C29 C30 122.8(6) . . ? O1 C29 C28 116.1(6) . . ? C30 C29 C28 121.1(6) . . ? O1 C29 H1O 36(4) . . ? C30 C29 H1O 88(4) . . ? C28 C29 H1O 147(4) . . ? C31 C30 C29 117.4(6) . . ? C31 C30 C32 121.3(6) . . ? C29 C30 C32 121.4(6) . . ? C26 C31 C30 123.1(6) . . ? C26 C31 H31 118.4 . . ? C30 C31 H31 118.4 . . ? C35 C32 C33 107.2(7) . . ? C35 C32 C30 111.8(6) . . ? C33 C32 C30 110.3(6) . . ? C35 C32 C34 106.5(7) . . ? C33 C32 C34 111.5(6) . . ? C30 C32 C34 109.4(6) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C38 C36 C39 107.9(6) . . ? C38 C36 C28 112.0(6) . . ? C39 C36 C28 109.9(6) . . ? C38 C36 C37 107.1(6) . . ? C39 C36 C37 109.2(6) . . ? C28 C36 C37 110.7(6) . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C44 C40 C7 122.7(6) . . ? C44 C40 O2 119.5(6) . . ? C7 C40 O2 117.7(6) . . ? O20 C41 O2 124.5(8) . . ? O20 C41 C42 124.0(8) . . ? O2 C41 C42 111.5(7) . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C40 C44 C45 118.4(6) . . ? C40 C44 H44 120.8 . . ? C45 C44 H44 120.8 . . ? C9 C45 O3 118.1(6) . . ? C9 C45 C44 122.2(6) . . ? O3 C45 C44 119.7(6) . . ? O4 C46 O3 122.0(6) . . ? O4 C46 C47 127.2(7) . . ? O3 C46 C47 110.8(6) . . ? C46 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C46 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C82 C48 C49 117.8(6) . . ? C82 C48 C6 119.3(6) . . ? C49 C48 C6 122.5(6) . . ? O5 C49 C52 122.6(6) . . ? O5 C49 C48 116.8(6) . . ? C52 C49 C48 120.4(6) . . ? O6 C50 O5 123.4(7) . . ? O6 C50 C51 126.9(8) . . ? O5 C50 C51 109.7(7) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C53 C52 C49 118.7(6) . . ? C53 C52 H52 120.7 . . ? C49 C52 H52 120.7 . . ? C52 C53 C56 123.9(6) . . ? C52 C53 O7 120.2(6) . . ? C56 C53 O7 115.6(6) . . ? O8 C54 O7 122.6(6) . . ? O8 C54 C55 127.2(6) . . ? O7 C54 C55 110.2(6) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C53 C56 C82 115.8(6) . . ? C53 C56 C57 120.1(6) . . ? C82 C56 C57 124.0(6) . . ? C56 C57 C68 116.9(6) . . ? C56 C57 C58 110.2(5) . . ? C68 C57 C58 109.5(5) . . ? C56 C57 H57 106.6 . . ? C68 C57 H57 106.6 . . ? C58 C57 H57 106.6 . . ? C67 C58 C59 118.0(6) . . ? C67 C58 C57 121.6(6) . . ? C59 C58 C57 120.4(5) . . ? O9 C59 C62 120.2(6) . . ? O9 C59 C58 118.4(6) . . ? C62 C59 C58 121.3(6) . . ? O10 C60 O9 121.6(6) . . ? O10 C60 C61 127.2(6) . . ? O9 C60 C61 111.1(6) . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C63 C62 C59 119.0(7) . . ? C63 C62 H62 120.5 . . ? C59 C62 H62 120.5 . . ? C62 C63 C66 122.0(7) . . ? C62 C63 O11 121.3(6) . . ? C66 C63 O11 116.6(6) . . ? O12 C64 O11 123.5(8) . . ? O12 C64 C65 125.2(9) . . ? O11 C64 C65 111.2(8) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C63 C66 C67 117.6(6) . . ? C63 C66 C14 123.4(6) . . ? C67 C66 C14 119.0(6) . . ? C58 C67 C66 122.0(6) . . ? C58 C67 H67 119.0 . . ? C66 C67 H67 119.0 . . ? C81 C68 C69 118.7(6) . . ? C81 C68 C57 119.1(6) . . ? C69 C68 C57 122.2(6) . . ? C70 C69 C68 122.6(6) . . ? C70 C69 H69 118.7 . . ? C68 C69 H69 118.7 . . ? C69 C70 C75 116.8(6) . . ? C69 C70 C71 121.3(6) . . ? C75 C70 C71 122.0(6) . . ? C72 C71 C74 106.9(7) . . ? C72 C71 C73 107.0(7) . . ? C74 C71 C73 110.3(7) . . ? C72 C71 C70 111.3(6) . . ? C74 C71 C70 110.0(6) . . ? C73 C71 C70 111.2(6) . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C71 C73 H73A 109.5 . . ? C71 C73 H73B 109.5 . . ? H73A C73 H73B 109.5 . . ? C71 C73 H73C 109.5 . . ? H73A C73 H73C 109.5 . . ? H73B C73 H73C 109.5 . . ? C71 C74 H74A 109.5 . . ? C71 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C71 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? O13 C75 C76 119.1(6) . . ? O13 C75 C70 118.1(6) . . ? C76 C75 C70 122.8(6) . . ? C81 C76 C75 116.9(6) . . ? C81 C76 C77 119.9(6) . . ? C75 C76 C77 123.1(6) . . ? C80 C77 C78 106.4(6) . . ? C80 C77 C79 106.9(6) . . ? C78 C77 C79 110.8(7) . . ? C80 C77 C76 111.9(6) . . ? C78 C77 C76 108.5(6) . . ? C79 C77 C76 112.2(6) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C77 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C68 C81 C76 122.2(6) . . ? C68 C81 H81 118.9 . . ? C76 C81 H81 118.9 . . ? C48 C82 C56 123.4(6) . . ? C48 C82 H82 118.3 . . ? C56 C82 H82 118.3 . . ? C84 C83 C5 124.0(6) . . ? C84 C83 H83 118.0 . . ? C5 C83 H83 118.0 . . ? C83 C84 C85 118.5(6) . . ? C83 C84 C88 123.2(6) . . ? C85 C84 C88 118.3(6) . . ? O14 C85 C3 121.8(6) . . ? O14 C85 C84 120.1(6) . . ? C3 C85 C84 118.1(6) . . ? C2 C86 H86A 109.5 . . ? C2 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C2 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C2 C87 H87A 109.5 . . ? C2 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C2 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C91 C88 C90 106.8(6) . . ? C91 C88 C84 110.9(6) . . ? C90 C88 C84 110.5(6) . . ? C91 C88 C89 110.2(6) . . ? C90 C88 C89 108.2(6) . . ? C84 C88 C89 110.1(6) . . ? C88 C89 H89A 109.5 . . ? C88 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C88 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C88 C90 H90A 109.5 . . ? C88 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C88 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C88 C91 H91A 109.5 . . ? C88 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C88 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? C11 C92 C95 123.9(6) . . ? C11 C92 O15 116.1(6) . . ? C95 C92 O15 119.8(6) . . ? O16 C93 O15 123.1(7) . . ? O16 C93 C94 127.2(7) . . ? O15 C93 C94 109.7(6) . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C96 C95 C92 117.4(6) . . ? C96 C95 H95 121.3 . . ? C92 C95 H95 121.3 . . ? C13 C96 C95 122.1(6) . . ? C13 C96 O17 115.7(6) . . ? C95 C96 O17 122.1(6) . . ? O18 C97 O17 124.0(7) . . ? O18 C97 C98 126.5(7) . . ? O17 C97 C98 109.6(7) . . ? C97 C98 H98A 109.5 . . ? C97 C98 H98B 109.5 . . ? H98A C98 H98B 109.5 . . ? C97 C98 H98C 109.5 . . ? H98A C98 H98C 109.5 . . ? H98B C98 H98C 109.5 . . ? O19 C99 C17 120.6(6) . . ? O19 C99 C24 121.3(6) . . ? C17 C99 C24 118.0(6) . . ? C18 C100 H10X 109.5 . . ? C18 C100 H10Y 109.5 . . ? H10X C100 H10Y 109.5 . . ? C18 C100 H10Z 109.5 . . ? H10X C100 H10Z 109.5 . . ? H10Y C100 H10Z 109.5 . . ? C18 C101 H11X 109.5 . . ? C18 C101 H11Y 109.5 . . ? H11X C101 H11Y 109.5 . . ? C18 C101 H11Z 109.5 . . ? H11X C101 H11Z 109.5 . . ? H11Y C101 H11Z 109.5 . . ? 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 C00A Cl3A 1.71(3) . ? C00A Cl2A 1.73(3) . ? C00A Cl1A 1.81(3) . ? C00A H00A 1.0000 . ? Cl2A C01 2.23(3) 3_656 ? C00B Cl1B 1.70(3) . ? C00B Cl2B 1.78(4) . ? C00B Cl3B 1.83(3) . ? C00B H00B 1.0000 . ? C01 C02 1.52(4) . ? C01 H01A 0.9800 . ? C01 H01B 0.9800 . ? C01 H01C 0.9800 . ? C02 C03 1.52(4) . ? C02 H02A 0.9900 . ? C02 H02B 0.9900 . ? C03 C04 1.47(3) . ? C03 H03 0.9500 . ? C04 C05 1.37(4) . ? C04 H04 0.9500 . ? C05 C06 1.75(5) . ? C05 H05A 0.9900 . ? C05 H05B 0.9900 . ? C06 H06A 1.0359 . ? C06 H06B 1.0355 . ? C06 H06C 1.0356 . ? C07 C08 1.57(4) . ? C08 C09 1.78(6) . ? C09 C010 1.58(5) . ? C010 C011 1.87(5) . ? C011 C012 1.82(5) . ? O1 C29 1.380(8) . ? O1 H1O 0.87(11) . ? O2 C41 1.343(10) . ? O2 C40 1.420(8) . ? O3 C46 1.360(9) . ? O3 C45 1.394(8) . ? O4 C46 1.206(10) . ? O5 C50 1.365(10) . ? O5 C49 1.389(8) . ? O6 C50 1.199(10) . ? O7 C54 1.378(8) . ? O7 C53 1.410(8) . ? O8 C54 1.199(9) . ? O9 C60 1.370(8) . ? O9 C59 1.390(8) . ? O10 C60 1.190(9) . ? O11 C64 1.362(10) . ? O11 C63 1.404(9) . ? O12 C64 1.167(11) . ? O13 C75 1.373(9) . ? O13 H13O 0.98(10) . ? O14 C85 1.219(9) . ? O15 C93 1.365(8) . ? O15 C92 1.406(8) . ? O16 C93 1.189(9) . ? O17 C97 1.379(9) . ? O17 C96 1.405(8) . ? O18 C97 1.213(10) . ? O19 C99 1.216(9) . ? C1 C2 1.532(10) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C86 1.533(11) . ? C2 C3 1.545(9) . ? C2 C87 1.558(11) . ? C3 C4 1.362(10) . ? C3 C85 1.466(9) . ? C4 C5 1.451(9) . ? C4 H4 0.9500 . ? C5 C6 1.376(10) . ? C5 C83 1.450(9) . ? C6 C7 1.472(9) . ? C6 C48 1.502(9) . ? C7 C40 1.383(10) . ? C7 C8 1.411(10) . ? C8 C9 1.390(9) . ? C8 H8 0.9500 . ? C9 C45 1.401(10) . ? C9 C10 1.517(10) . ? C10 C11 1.522(9) . ? C10 C26 1.549(9) . ? C10 H10 1.0000 . ? C11 C92 1.383(10) . ? C11 C12 1.396(10) . ? C12 C13 1.413(10) . ? C12 H12 0.9500 . ? C13 C96 1.379(10) . ? C13 C14 1.497(10) . ? C14 C15 1.371(10) . ? C14 C66 1.491(9) . ? C15 C16 1.428(9) . ? C15 C25 1.460(10) . ? C16 C17 1.357(10) . ? C16 H16 0.9500 . ? C17 C99 1.498(10) . ? C17 C18 1.534(9) . ? C18 C19 1.536(10) . ? C18 C100 1.540(11) . ? C18 C101 1.557(10) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.544(10) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C24 1.533(10) . ? C21 C23 1.537(10) . ? C21 C22 1.560(10) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C25 1.339(10) . ? C24 C99 1.496(9) . ? C25 H25 0.9500 . ? C26 C31 1.381(10) . ? C26 C27 1.386(9) . ? C27 C28 1.390(10) . ? C27 H27 0.9500 . ? C28 C29 1.420(10) . ? C28 C36 1.557(9) . ? C29 C30 1.413(10) . ? C29 H1O 1.40(10) . ? C30 C31 1.388(10) . ? C30 C32 1.559(10) . ? C31 H31 0.9500 . ? C32 C35 1.526(11) . ? C32 C33 1.549(11) . ? C32 C34 1.555(11) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C38 1.506(11) . ? C36 C39 1.540(10) . ? C36 C37 1.556(11) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 C44 1.389(10) . ? C41 O20 1.192(10) . ? C41 C42 1.494(12) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C44 C45 1.387(10) . ? C44 H44 0.9500 . ? C46 C47 1.484(10) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 C82 1.382(10) . ? C48 C49 1.413(10) . ? C49 C52 1.395(9) . ? C50 C51 1.505(11) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C53 1.370(10) . ? C52 H52 0.9500 . ? C53 C56 1.385(10) . ? C54 C55 1.491(10) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 C82 1.405(10) . ? C56 C57 1.504(10) . ? C57 C68 1.530(9) . ? C57 C58 1.535(9) . ? C57 H57 1.0000 . ? C58 C67 1.382(9) . ? C58 C59 1.399(10) . ? C59 C62 1.393(10) . ? C60 C61 1.491(10) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 C63 1.370(10) . ? C62 H62 0.9500 . ? C63 C66 1.392(10) . ? C64 C65 1.499(14) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 C67 1.407(10) . ? C67 H67 0.9500 . ? C68 C81 1.374(9) . ? C68 C69 1.404(9) . ? C69 C70 1.379(10) . ? C69 H69 0.9500 . ? C70 C75 1.405(10) . ? C70 C71 1.549(9) . ? C71 C72 1.541(10) . ? C71 C74 1.538(13) . ? C71 C73 1.543(12) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 H73A 0.9800 . ? C73 H73B 0.9800 . ? C73 H73C 0.9800 . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 C76 1.414(10) . ? C76 C81 1.394(10) . ? C76 C77 1.553(9) . ? C77 C80 1.534(11) . ? C77 C78 1.533(11) . ? C77 C79 1.536(11) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81 0.9500 . ? C82 H82 0.9500 . ? C83 C84 1.338(10) . ? C83 H83 0.9500 . ? C84 C85 1.520(9) . ? C84 C88 1.543(9) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 C91 1.524(12) . ? C88 C90 1.538(10) . ? C88 C89 1.551(11) . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 C95 1.394(10) . ? C93 C94 1.493(11) . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 C96 1.389(10) . ? C95 H95 0.9500 . ? C97 C98 1.505(11) . ? C98 H98A 0.9800 . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C100 H10X 0.9800 . ? C100 H10Y 0.9800 . ? C100 H10Z 0.9800 . ? C101 H11X 0.9800 . ? C101 H11Y 0.9800 . ? C101 H11Z 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl3A C00A Cl2A C01 123(3) . . . 3_656 ? Cl1A C00A Cl2A C01 -115(3) . . . 3_656 ? Cl2A C01 C02 C03 -100(2) 3_656 . . . ? C01 C02 C03 C04 69(4) . . . . ? C02 C03 C04 C05 -178(2) . . . . ? C03 C04 C05 C06 177(2) . . . . ? C07 C08 C09 C010 -66(7) . . . . ? C86 C2 C3 C4 -120.2(8) . . . . ? C1 C2 C3 C4 -0.5(10) . . . . ? C87 C2 C3 C4 118.2(7) . . . . ? C86 C2 C3 C85 57.3(9) . . . . ? C1 C2 C3 C85 177.0(6) . . . . ? C87 C2 C3 C85 -64.2(8) . . . . ? C85 C3 C4 C5 -3.2(11) . . . . ? C2 C3 C4 C5 174.3(6) . . . . ? C3 C4 C5 C6 -173.0(7) . . . . ? C3 C4 C5 C83 3.3(10) . . . . ? C4 C5 C6 C7 -13.5(10) . . . . ? C83 C5 C6 C7 170.5(6) . . . . ? C4 C5 C6 C48 157.4(6) . . . . ? C83 C5 C6 C48 -18.7(10) . . . . ? C5 C6 C7 C40 -58.1(9) . . . . ? C48 C6 C7 C40 130.8(7) . . . . ? C5 C6 C7 C8 123.7(7) . . . . ? C48 C6 C7 C8 -47.4(8) . . . . ? C40 C7 C8 C9 1.1(9) . . . . ? C6 C7 C8 C9 179.3(6) . . . . ? C7 C8 C9 C45 -1.4(9) . . . . ? C7 C8 C9 C10 178.2(6) . . . . ? C45 C9 C10 C11 -149.3(6) . . . . ? C8 C9 C10 C11 31.1(8) . . . . ? C45 C9 C10 C26 82.2(7) . . . . ? C8 C9 C10 C26 -97.4(7) . . . . ? C9 C10 C11 C92 73.0(7) . . . . ? C26 C10 C11 C92 -159.7(6) . . . . ? C9 C10 C11 C12 -101.3(7) . . . . ? C26 C10 C11 C12 25.9(9) . . . . ? C92 C11 C12 C13 -1.4(9) . . . . ? C10 C11 C12 C13 173.1(6) . . . . ? C11 C12 C13 C96 0.9(9) . . . . ? C11 C12 C13 C14 -171.4(6) . . . . ? C96 C13 C14 C15 145.7(7) . . . . ? C12 C13 C14 C15 -42.5(9) . . . . ? C96 C13 C14 C66 -43.4(9) . . . . ? C12 C13 C14 C66 128.4(6) . . . . ? C66 C14 C15 C16 166.6(6) . . . . ? C13 C14 C15 C16 -22.9(10) . . . . ? C66 C14 C15 C25 -15.5(10) . . . . ? C13 C14 C15 C25 155.0(6) . . . . ? C14 C15 C16 C17 178.2(7) . . . . ? C25 C15 C16 C17 0.3(10) . . . . ? C15 C16 C17 C99 -6.8(11) . . . . ? C15 C16 C17 C18 175.5(6) . . . . ? C16 C17 C18 C19 -2.3(10) . . . . ? C99 C17 C18 C19 -180.0(6) . . . . ? C16 C17 C18 C100 -123.7(8) . . . . ? C99 C17 C18 C100 58.6(9) . . . . ? C16 C17 C18 C101 116.3(8) . . . . ? C99 C17 C18 C101 -61.4(8) . . . . ? C20 C21 C24 C25 6.2(10) . . . . ? C23 C21 C24 C25 125.5(7) . . . . ? C22 C21 C24 C25 -112.0(8) . . . . ? C20 C21 C24 C99 -178.6(6) . . . . ? C23 C21 C24 C99 -59.2(8) . . . . ? C22 C21 C24 C99 63.2(8) . . . . ? C99 C24 C25 C15 -6.9(11) . . . . ? C21 C24 C25 C15 168.4(6) . . . . ? C14 C15 C25 C24 -170.9(7) . . . . ? C16 C15 C25 C24 7.1(10) . . . . ? C11 C10 C26 C31 -76.2(8) . . . . ? C9 C10 C26 C31 50.6(8) . . . . ? C11 C10 C26 C27 105.5(7) . . . . ? C9 C10 C26 C27 -127.6(6) . . . . ? C31 C26 C27 C28 -0.9(10) . . . . ? C10 C26 C27 C28 177.4(6) . . . . ? C26 C27 C28 C29 3.0(10) . . . . ? C26 C27 C28 C36 -177.8(6) . . . . ? C27 C28 C29 O1 179.1(6) . . . . ? C36 C28 C29 O1 -0.1(10) . . . . ? C27 C28 C29 C30 -2.7(10) . . . . ? C36 C28 C29 C30 178.1(6) . . . . ? O1 C29 C30 C31 178.4(7) . . . . ? C28 C29 C30 C31 0.4(10) . . . . ? O1 C29 C30 C32 -0.9(11) . . . . ? C28 C29 C30 C32 -178.9(7) . . . . ? C27 C26 C31 C30 -1.7(11) . . . . ? C10 C26 C31 C30 -180.0(6) . . . . ? C29 C30 C31 C26 1.9(11) . . . . ? C32 C30 C31 C26 -178.8(7) . . . . ? C31 C30 C32 C35 2.9(10) . . . . ? C29 C30 C32 C35 -177.9(7) . . . . ? C31 C30 C32 C33 -116.3(7) . . . . ? C29 C30 C32 C33 62.9(9) . . . . ? C31 C30 C32 C34 120.6(7) . . . . ? C29 C30 C32 C34 -60.1(9) . . . . ? C27 C28 C36 C38 0.3(10) . . . . ? C29 C28 C36 C38 179.5(7) . . . . ? C27 C28 C36 C39 120.2(8) . . . . ? C29 C28 C36 C39 -60.7(9) . . . . ? C27 C28 C36 C37 -119.1(8) . . . . ? C29 C28 C36 C37 60.1(9) . . . . ? C8 C7 C40 C44 -2.1(9) . . . . ? C6 C7 C40 C44 179.8(6) . . . . ? C8 C7 C40 O2 -179.1(5) . . . . ? C6 C7 C40 O2 2.7(9) . . . . ? C41 O2 C40 C44 53.2(8) . . . . ? C41 O2 C40 C7 -129.6(7) . . . . ? C40 O2 C41 O20 -0.2(11) . . . . ? C40 O2 C41 C42 178.4(6) . . . . ? C7 C40 C44 C45 3.5(10) . . . . ? O2 C40 C44 C45 -179.5(6) . . . . ? C8 C9 C45 O3 179.2(5) . . . . ? C10 C9 C45 O3 -0.5(9) . . . . ? C8 C9 C45 C44 2.8(9) . . . . ? C10 C9 C45 C44 -176.8(6) . . . . ? C46 O3 C45 C9 118.3(7) . . . . ? C46 O3 C45 C44 -65.3(8) . . . . ? C40 C44 C45 C9 -3.8(10) . . . . ? C40 C44 C45 O3 179.9(6) . . . . ? C45 O3 C46 O4 3.2(11) . . . . ? C45 O3 C46 C47 -174.8(6) . . . . ? C5 C6 C48 C82 -43.3(9) . . . . ? C7 C6 C48 C82 127.9(7) . . . . ? C5 C6 C48 C49 144.2(7) . . . . ? C7 C6 C48 C49 -44.6(9) . . . . ? C50 O5 C49 C52 -43.5(9) . . . . ? C50 O5 C49 C48 140.4(6) . . . . ? C82 C48 C49 O5 177.4(6) . . . . ? C6 C48 C49 O5 -10.1(9) . . . . ? C82 C48 C49 C52 1.1(9) . . . . ? C6 C48 C49 C52 173.7(6) . . . . ? C49 O5 C50 O6 5.6(10) . . . . ? C49 O5 C50 C51 -173.4(6) . . . . ? O5 C49 C52 C53 -177.6(6) . . . . ? C48 C49 C52 C53 -1.6(10) . . . . ? C49 C52 C53 C56 0.3(10) . . . . ? C49 C52 C53 O7 -173.4(6) . . . . ? C54 O7 C53 C52 -60.0(8) . . . . ? C54 O7 C53 C56 125.7(6) . . . . ? C53 O7 C54 O8 -5.3(9) . . . . ? C53 O7 C54 C55 176.0(6) . . . . ? C52 C53 C56 C82 1.4(9) . . . . ? O7 C53 C56 C82 175.4(5) . . . . ? C52 C53 C56 C57 -174.7(6) . . . . ? O7 C53 C56 C57 -0.7(8) . . . . ? C53 C56 C57 C68 -161.6(6) . . . . ? C82 C56 C57 C68 22.7(9) . . . . ? C53 C56 C57 C58 72.6(7) . . . . ? C82 C56 C57 C58 -103.2(7) . . . . ? C56 C57 C58 C67 29.3(8) . . . . ? C68 C57 C58 C67 -100.6(7) . . . . ? C56 C57 C58 C59 -152.2(6) . . . . ? C68 C57 C58 C59 77.9(7) . . . . ? C60 O9 C59 C62 -73.8(8) . . . . ? C60 O9 C59 C58 109.7(7) . . . . ? C67 C58 C59 O9 177.6(6) . . . . ? C57 C58 C59 O9 -1.0(9) . . . . ? C67 C58 C59 C62 1.2(9) . . . . ? C57 C58 C59 C62 -177.5(6) . . . . ? C59 O9 C60 O10 1.9(10) . . . . ? C59 O9 C60 C61 -176.8(6) . . . . ? O9 C59 C62 C63 -177.1(6) . . . . ? C58 C59 C62 C63 -0.7(10) . . . . ? C59 C62 C63 C66 1.6(10) . . . . ? C59 C62 C63 O11 -174.5(6) . . . . ? C64 O11 C63 C62 -60.5(9) . . . . ? C64 O11 C63 C66 123.2(7) . . . . ? C63 O11 C64 O12 6.2(12) . . . . ? C63 O11 C64 C65 -175.0(7) . . . . ? C62 C63 C66 C67 -2.8(10) . . . . ? O11 C63 C66 C67 173.5(6) . . . . ? C62 C63 C66 C14 176.7(6) . . . . ? O11 C63 C66 C14 -7.1(9) . . . . ? C15 C14 C66 C63 -56.8(9) . . . . ? C13 C14 C66 C63 132.2(7) . . . . ? C15 C14 C66 C67 122.7(7) . . . . ? C13 C14 C66 C67 -48.3(8) . . . . ? C59 C58 C67 C66 -2.4(9) . . . . ? C57 C58 C67 C66 176.2(6) . . . . ? C63 C66 C67 C58 3.2(9) . . . . ? C14 C66 C67 C58 -176.3(6) . . . . ? C56 C57 C68 C81 110.8(7) . . . . ? C58 C57 C68 C81 -123.0(6) . . . . ? C56 C57 C68 C69 -70.9(8) . . . . ? C58 C57 C68 C69 55.3(8) . . . . ? C81 C68 C69 C70 0.7(11) . . . . ? C57 C68 C69 C70 -177.6(7) . . . . ? C68 C69 C70 C75 0.6(11) . . . . ? C68 C69 C70 C71 -178.9(7) . . . . ? C69 C70 C71 C72 2.0(10) . . . . ? C75 C70 C71 C72 -177.5(7) . . . . ? C69 C70 C71 C74 -116.3(8) . . . . ? C75 C70 C71 C74 64.3(9) . . . . ? C69 C70 C71 C73 121.2(8) . . . . ? C75 C70 C71 C73 -58.3(10) . . . . ? C69 C70 C75 O13 176.9(7) . . . . ? C71 C70 C75 O13 -3.6(11) . . . . ? C69 C70 C75 C76 -1.2(11) . . . . ? C71 C70 C75 C76 178.3(7) . . . . ? O13 C75 C76 C81 -177.6(7) . . . . ? C70 C75 C76 C81 0.5(11) . . . . ? O13 C75 C76 C77 -1.1(11) . . . . ? C70 C75 C76 C77 177.1(7) . . . . ? C81 C76 C77 C80 -6.3(10) . . . . ? C75 C76 C77 C80 177.3(7) . . . . ? C81 C76 C77 C78 110.8(8) . . . . ? C75 C76 C77 C78 -65.7(9) . . . . ? C81 C76 C77 C79 -126.4(7) . . . . ? C75 C76 C77 C79 57.1(9) . . . . ? C69 C68 C81 C76 -1.5(10) . . . . ? C57 C68 C81 C76 176.9(6) . . . . ? C75 C76 C81 C68 0.9(10) . . . . ? C77 C76 C81 C68 -175.8(6) . . . . ? C49 C48 C82 C56 0.7(10) . . . . ? C6 C48 C82 C56 -172.1(6) . . . . ? C53 C56 C82 C48 -1.9(9) . . . . ? C57 C56 C82 C48 174.0(6) . . . . ? C6 C5 C83 C84 174.6(7) . . . . ? C4 C5 C83 C84 -1.5(10) . . . . ? C5 C83 C84 C85 -0.2(11) . . . . ? C5 C83 C84 C88 178.7(7) . . . . ? C4 C3 C85 O14 -177.8(7) . . . . ? C2 C3 C85 O14 4.6(10) . . . . ? C4 C3 C85 C84 1.3(10) . . . . ? C2 C3 C85 C84 -176.3(6) . . . . ? C83 C84 C85 O14 179.5(7) . . . . ? C88 C84 C85 O14 0.5(10) . . . . ? C83 C84 C85 C3 0.4(10) . . . . ? C88 C84 C85 C3 -178.6(6) . . . . ? C83 C84 C88 C91 122.2(8) . . . . ? C85 C84 C88 C91 -58.9(8) . . . . ? C83 C84 C88 C90 3.8(10) . . . . ? C85 C84 C88 C90 -177.2(6) . . . . ? C83 C84 C88 C89 -115.6(8) . . . . ? C85 C84 C88 C89 63.4(9) . . . . ? C12 C11 C92 C95 0.4(10) . . . . ? C10 C11 C92 C95 -174.3(6) . . . . ? C12 C11 C92 O15 176.0(5) . . . . ? C10 C11 C92 O15 1.3(9) . . . . ? C93 O15 C92 C11 124.4(6) . . . . ? C93 O15 C92 C95 -59.8(8) . . . . ? C92 O15 C93 O16 -1.9(9) . . . . ? C92 O15 C93 C94 179.1(6) . . . . ? C11 C92 C95 C96 1.1(10) . . . . ? O15 C92 C95 C96 -174.4(6) . . . . ? C12 C13 C96 C95 0.7(10) . . . . ? C14 C13 C96 C95 172.5(6) . . . . ? C12 C13 C96 O17 177.1(5) . . . . ? C14 C13 C96 O17 -11.1(9) . . . . ? C92 C95 C96 C13 -1.6(10) . . . . ? C92 C95 C96 O17 -177.8(6) . . . . ? C97 O17 C96 C13 138.1(6) . . . . ? C97 O17 C96 C95 -45.5(9) . . . . ? C96 O17 C97 O18 13.4(10) . . . . ? C96 O17 C97 C98 -165.3(6) . . . . ? C16 C17 C99 O19 -174.4(7) . . . . ? C18 C17 C99 O19 3.4(10) . . . . ? C16 C17 C99 C24 6.8(10) . . . . ? C18 C17 C99 C24 -175.4(6) . . . . ? C25 C24 C99 O19 -179.0(7) . . . . ? C21 C24 C99 O19 5.6(10) . . . . ? C25 C24 C99 C17 -0.2(10) . . . . ? C21 C24 C99 C17 -175.6(6) . . . . ?