#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:28:25 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306473 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064366.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_7064366 loop_ _publ_author_name 'Zhu, Xin-Ru' 'Li, Ze' 'Sun, Dan' 'Elmidaoui, Roudaina' 'Dai, Meng-Xuan' 'Zhao, Zhi-Long' 'Chen, Xiang-Zhu' 'Jiang, Fei' 'Liu, Lu' _publ_section_title ; Novel palmatine hydrochloride--phenolic acid cocrystals: effects of different phenolic acids on hygroscopicity improvement and antibacterial activity enhancement ; _journal_issue 18 _journal_name_full 'New Journal of Chemistry' _journal_page_first 7647 _journal_page_last 7657 _journal_paper_doi 10.1039/D5NJ04579G _journal_volume 50 _journal_year 2026 _chemical_formula_sum 'C25 H29 Cl N O7.5' _chemical_formula_weight 498.94 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2025-07-17 deposited with the CCDC. 2026-04-02 downloaded from the CCDC. ; _cell_angle_alpha 104.598(2) _cell_angle_beta 92.940(2) _cell_angle_gamma 93.154(2) _cell_formula_units_Z 4 _cell_length_a 10.8962(8) _cell_length_b 15.0725(11) _cell_length_c 15.0474(11) _cell_measurement_reflns_used 2953 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 22.13 _cell_measurement_theta_min 2.42 _cell_volume 2382.4(3) _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker D8 VENTURE' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1119 _diffrn_reflns_av_unetI/netI 0.1506 _diffrn_reflns_Laue_measured_fraction_full 0.989 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 31580 _diffrn_reflns_point_group_measured_fraction_full 0.989 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 25.067 _diffrn_reflns_theta_max 25.067 _diffrn_reflns_theta_min 2.417 _exptl_absorpt_coefficient_mu 0.209 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6586 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.391 _exptl_crystal_description Bloc _exptl_crystal_F_000 1052 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.427 _refine_diff_density_min -0.461 _refine_diff_density_rms 0.057 _refine_ls_extinction_coef 0.0069(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 634 _refine_ls_number_reflns 8343 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.007 _refine_ls_R_factor_all 0.2312 _refine_ls_R_factor_gt 0.0888 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+2.9520P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1773 _refine_ls_wR_factor_ref 0.2455 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3417 _reflns_number_total 8343 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04579g2.cif _cod_data_source_block z _cod_depositor_comments 'Adding full bibliography for 7064365--7064366.cif.' _cod_original_formula_sum 'C25 H29 Cl N O7.50' _cod_database_code 7064366 _shelx_shelxl_version_number 2018/3 _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_res_file ; TITL 0918lijianghua2_0m_a.res in P-1 z.res created by SHELXL-2018/3 at 12:57:38 on 17-Jun-2025 CELL 0.71073 10.8962 15.0725 15.0474 104.598 92.94 93.154 ZERR 4 0.0008 0.0011 0.0011 0.002 0.002 0.002 LATT 1 SFAC C H O N Cl UNIT 100 116 30 4 4 L.S. 10 PLAN 60 TEMP 23 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 ACTA OMIT -1 0 1 OMIT 0 1 1 WGHT 0.084100 2.952000 EXTI 0.006881 FVAR 0.58471 CL2 5 -0.014673 -0.332325 0.882332 11.00000 0.05684 0.07835 = 0.08083 0.03371 0.00803 0.01598 CL1 5 0.173034 0.607667 0.587005 11.00000 0.06033 0.10907 = 0.11515 -0.00051 -0.00625 0.01416 O4 3 0.261677 0.585831 0.061801 11.00000 0.04252 0.04521 = 0.06733 0.01474 -0.00686 -0.00207 O6 3 0.529161 -0.017312 0.102955 11.00000 0.04993 0.05827 = 0.05974 0.01548 0.00788 0.01740 O03 3 0.470002 0.675632 0.104630 11.00000 0.04715 0.03969 = 0.07119 0.00885 -0.00317 -0.01190 O1 3 0.292145 0.707767 0.361902 11.00000 0.05285 0.06143 = 0.06528 0.01572 0.01112 0.02335 O3 3 0.590369 0.109801 0.406774 11.00000 0.04715 0.05004 = 0.09230 0.01903 -0.00313 0.00695 O2 3 0.382110 0.020052 0.377972 11.00000 0.06091 0.04720 = 0.09485 0.02281 0.00764 0.00163 O01 3 0.503805 0.809411 0.364961 11.00000 0.06056 0.04442 = 0.08960 0.01818 0.00080 -0.00037 N4 4 0.535298 0.259289 0.113159 11.00000 0.03376 0.04846 = 0.04969 0.01893 0.00730 0.00784 O5 3 0.313888 -0.117659 0.093390 11.00000 0.06520 0.04212 = 0.09701 0.01868 0.01353 0.00872 AFIX 6 O8 3 0.132642 -0.235697 0.762239 11.00000 0.07831 0.09482 = 0.08843 0.04008 -0.00085 -0.00477 HC 2 0.088337 -0.272845 0.783305 11.00000 -1.50000 HD 2 0.119563 -0.270661 0.708229 11.00000 -1.50000 AFIX 0 N2 4 0.297796 0.437213 0.375142 11.00000 0.03639 0.05297 = 0.05803 0.01222 0.00478 0.00724 O7 3 0.028394 -0.070772 0.653016 11.00000 0.07217 0.07728 = 0.09224 -0.01049 -0.01079 0.00869 O05 3 0.057283 0.271153 0.649408 11.00000 0.07136 0.07899 = 0.08911 -0.01370 -0.00234 0.00119 O06 3 0.101091 -0.061930 0.796421 11.00000 0.09501 0.09414 = 0.10184 0.00600 0.00157 -0.00611 AFIX 83 H06A 2 0.107463 -0.117209 0.776188 11.00000 -1.50000 AFIX 0 O09 3 0.108688 0.360900 0.826529 11.00000 0.08118 0.08157 = 0.11385 -0.03246 -0.00048 -0.00695 AFIX 83 H09A 2 0.072414 0.382150 0.788342 11.00000 -1.50000 AFIX 0 C26 1 0.442095 0.404447 0.117002 11.00000 0.03583 0.04649 = 0.04038 0.01308 0.00129 0.00211 C24 1 0.352707 0.537891 0.089256 11.00000 0.03966 0.04111 = 0.04056 0.00819 0.00061 0.00314 C5 1 0.518591 0.536360 0.375265 11.00000 0.04517 0.03805 = 0.04220 0.00458 -0.00211 0.00395 C25 1 0.339072 0.448056 0.092962 11.00000 0.02996 0.04602 = 0.04271 0.01111 -0.00085 -0.00167 AFIX 43 HI 2 0.262169 0.416021 0.079669 11.00000 -1.20000 AFIX 0 C35 1 0.422556 0.119506 0.111872 11.00000 0.04488 0.05278 = 0.03689 0.01004 0.00966 0.00558 C12 1 0.395780 0.296096 0.377620 11.00000 0.03283 0.05025 = 0.04126 0.01096 0.00110 0.00184 C33 1 0.319558 0.258056 0.117574 11.00000 0.03638 0.04620 = 0.05144 0.01537 0.00959 0.01004 AFIX 43 HJ 2 0.247513 0.288739 0.120979 11.00000 -1.20000 AFIX 0 C37 1 0.419947 0.023983 0.106858 11.00000 0.04562 0.04805 = 0.04427 0.01185 0.00811 0.01103 C23 1 0.468486 0.587044 0.111220 11.00000 0.04985 0.03067 = 0.04555 0.00398 -0.00217 -0.00477 C40 1 0.199512 0.110971 0.108638 11.00000 0.03934 0.05886 = 0.06815 0.02339 0.00732 0.00711 AFIX 43 HK 2 0.125221 0.138685 0.109903 11.00000 -1.20000 AFIX 0 C6 1 0.405375 0.577379 0.369476 11.00000 0.04024 0.04500 = 0.04276 0.00409 0.00248 0.00425 C27 1 0.556464 0.453600 0.138872 11.00000 0.03737 0.04995 = 0.04359 0.01286 0.00325 0.00396 C34 1 0.311029 0.164279 0.113447 11.00000 0.03562 0.05238 = 0.05514 0.01775 0.01026 0.01294 C10 1 0.405724 0.393378 0.376519 11.00000 0.03764 0.04737 = 0.04270 0.01183 0.00583 0.00616 C36 1 0.532426 0.170731 0.112023 11.00000 0.04909 0.04949 = 0.04759 0.01883 0.00818 0.01467 AFIX 43 HL 2 0.606110 0.142292 0.111310 11.00000 -1.20000 AFIX 0 C30 1 0.429012 0.306878 0.116839 11.00000 0.03462 0.04940 = 0.04016 0.01177 0.00205 0.00867 C7 1 0.402876 0.670051 0.364813 11.00000 0.04334 0.04642 = 0.04577 0.00907 0.00653 0.01232 C28 1 0.568643 0.544797 0.136545 11.00000 0.04061 0.05343 = 0.03975 0.00672 0.00140 -0.00205 AFIX 43 HM 2 0.644737 0.577724 0.152136 11.00000 -1.20000 AFIX 0 C11 1 0.514195 0.444117 0.378074 11.00000 0.03940 0.05084 = 0.04492 0.01171 0.00337 0.00765 AFIX 43 H11 2 0.587828 0.416273 0.381112 11.00000 -1.20000 AFIX 0 C17 1 0.494989 0.159641 0.390898 11.00000 0.03730 0.05782 = 0.04571 0.01278 0.00049 0.00327 C3 1 0.624482 0.679555 0.373430 11.00000 0.04814 0.05483 = 0.04732 0.01442 -0.00187 -0.00582 AFIX 43 H3 2 0.698042 0.714418 0.374928 11.00000 -1.20000 AFIX 0 C2 1 0.512346 0.720404 0.367668 11.00000 0.05092 0.05200 = 0.04791 0.01509 0.00218 0.00360 C13 1 0.282519 0.245098 0.360377 11.00000 0.04132 0.05280 = 0.05188 0.01524 0.00593 0.00450 C16 1 0.501999 0.251271 0.392661 11.00000 0.05020 0.04324 = 0.05153 0.00801 0.00467 -0.00070 AFIX 43 H16 2 0.578245 0.284349 0.403989 11.00000 -1.20000 AFIX 0 C29 1 0.143568 0.539336 0.035460 11.00000 0.04008 0.05676 = 0.08552 0.02666 -0.00899 0.00289 AFIX 137 HN 2 0.150235 0.485653 -0.013954 11.00000 -1.50000 HO 2 0.089127 0.579481 0.015457 11.00000 -1.50000 HP 2 0.111422 0.521413 0.087055 11.00000 -1.50000 AFIX 0 C9 1 0.296869 0.524016 0.371046 11.00000 0.04081 0.05300 = 0.06158 0.01020 0.00240 0.01266 AFIX 43 H9 2 0.221759 0.550181 0.369161 11.00000 -1.20000 AFIX 0 C39 1 0.199393 0.019290 0.102156 11.00000 0.04775 0.04442 = 0.07159 0.01608 -0.00403 -0.00480 AFIX 43 HQ 2 0.124375 -0.014586 0.097805 11.00000 -1.20000 AFIX 0 C4 1 0.628201 0.590404 0.376870 11.00000 0.04112 0.05609 = 0.05158 0.01630 -0.00393 0.00303 AFIX 43 H4 2 0.703725 0.565140 0.380301 11.00000 -1.20000 AFIX 0 C18 1 0.379729 0.110022 0.375521 11.00000 0.05282 0.04827 = 0.05549 0.01115 0.00696 0.00604 C31 1 0.654958 0.307035 0.102685 11.00000 0.03572 0.06018 = 0.06503 0.02793 0.00276 0.00669 AFIX 23 HR 2 0.661286 0.307335 0.038695 11.00000 -1.20000 HS 2 0.722152 0.274026 0.120338 11.00000 -1.20000 AFIX 0 C38 1 0.309007 -0.026016 0.101813 11.00000 0.05717 0.04609 = 0.05246 0.01070 0.00791 0.00925 C19 1 0.275614 0.153134 0.359649 11.00000 0.04807 0.05518 = 0.05869 0.01204 -0.00289 -0.00861 AFIX 43 H19 2 0.199537 0.119819 0.348274 11.00000 -1.20000 AFIX 0 C44 1 0.068793 0.218058 0.709168 11.00000 0.03748 0.07579 = 0.07770 -0.01994 -0.00179 -0.00070 C32 1 0.665640 0.404250 0.161530 11.00000 0.03842 0.06043 = 0.05823 0.02130 -0.00409 -0.00050 AFIX 23 HT 2 0.668606 0.404163 0.226045 11.00000 -1.20000 HU 2 0.741105 0.435752 0.150399 11.00000 -1.20000 AFIX 0 C14 1 0.170181 0.292206 0.340697 11.00000 0.04791 0.07295 = 0.08539 0.02977 -0.00332 0.00123 AFIX 23 H14A 2 0.159182 0.286045 0.274989 11.00000 -1.20000 H14B 2 0.098295 0.262198 0.359078 11.00000 -1.20000 AFIX 0 C50 1 0.065482 -0.026080 0.728489 11.00000 0.04317 0.08910 = 0.08113 -0.00259 0.00224 0.00636 C15 1 0.179114 0.389462 0.388979 11.00000 0.04213 0.06698 = 0.10052 0.02108 0.01151 0.01019 AFIX 23 H15A 2 0.172323 0.395576 0.454240 11.00000 -1.20000 H15B 2 0.111022 0.418862 0.367017 11.00000 -1.20000 AFIX 0 C48 1 0.077009 0.076733 0.756405 11.00000 0.03930 0.07599 = 0.07688 -0.01620 0.00492 0.00063 C20 1 0.709819 0.154915 0.419950 11.00000 0.04680 0.06662 = 0.08775 0.01203 0.00289 0.01367 AFIX 137 H20A 2 0.727772 0.175780 0.366474 11.00000 -1.50000 H20B 2 0.769242 0.112952 0.429540 11.00000 -1.50000 H20C 2 0.713450 0.206609 0.472771 11.00000 -1.50000 AFIX 0 C01 1 0.610760 0.871191 0.384380 11.00000 0.07783 0.04779 = 0.07093 0.01486 -0.00479 -0.00544 AFIX 33 H01A 2 0.589202 0.930791 0.379579 11.00000 -1.50000 H01B 2 0.644597 0.875499 0.445618 11.00000 -1.50000 H01C 2 0.670740 0.849019 0.341063 11.00000 -1.50000 AFIX 0 C42 1 0.200939 -0.171894 0.089612 11.00000 0.06753 0.05319 = 0.09772 0.01818 0.02293 -0.00466 AFIX 137 HV 2 0.151094 -0.170828 0.035450 11.00000 -1.50000 HW 2 0.157479 -0.147183 0.143255 11.00000 -1.50000 HX 2 0.218417 -0.234080 0.087594 11.00000 -1.50000 AFIX 0 C45 1 0.094529 0.267628 0.799962 11.00000 0.04321 0.08884 = 0.08301 -0.01835 0.00371 -0.00213 C46 1 0.109476 0.221770 0.868711 11.00000 0.03812 0.11214 = 0.07199 -0.03487 0.00290 -0.00724 AFIX 43 HY 2 0.123237 0.255241 0.929763 11.00000 -1.20000 AFIX 0 C22 1 0.584825 0.726996 0.120526 11.00000 0.07449 0.05420 = 0.07005 0.01245 -0.00693 -0.02268 AFIX 137 HZ 2 0.643398 0.693715 0.082001 11.00000 -1.50000 H1 2 0.613371 0.737143 0.183946 11.00000 -1.50000 H2 2 0.575822 0.785072 0.106443 11.00000 -1.50000 AFIX 0 C49 1 0.058318 0.123195 0.688767 11.00000 0.03883 0.08251 = 0.07700 -0.01614 0.00250 0.00252 AFIX 43 H5 2 0.038288 0.089782 0.628334 11.00000 -1.20000 AFIX 0 C8 1 0.247485 0.710819 0.272595 11.00000 0.06943 0.10406 = 0.06743 0.01663 -0.00448 0.03006 AFIX 137 H8A 2 0.224403 0.649532 0.236220 11.00000 -1.50000 H8B 2 0.310831 0.738170 0.243912 11.00000 -1.50000 H8C 2 0.176992 0.746819 0.277202 11.00000 -1.50000 AFIX 0 C47 1 0.103979 0.125044 0.846785 11.00000 0.04466 0.10209 = 0.07886 -0.00286 0.01036 -0.00230 AFIX 43 H6 2 0.118251 0.094359 0.892346 11.00000 -1.20000 AFIX 0 C41 1 0.577622 -0.023792 0.190308 11.00000 0.06915 0.09476 = 0.07609 0.01839 -0.00631 0.03538 AFIX 137 H7 2 0.653519 -0.053520 0.183403 11.00000 -1.50000 H8 2 0.519560 -0.058975 0.215949 11.00000 -1.50000 H10 2 0.592558 0.036736 0.230643 11.00000 -1.50000 AFIX 0 C21 1 0.266565 -0.032292 0.370128 11.00000 0.08272 0.05917 = 0.11744 0.02330 0.00219 -0.01259 AFIX 137 H21A 2 0.226101 -0.037581 0.310644 11.00000 -1.50000 H21B 2 0.215623 -0.001916 0.417057 11.00000 -1.50000 H21C 2 0.280499 -0.092475 0.377423 11.00000 -1.50000 AFIX 0 C43 1 0.013600 0.226190 0.557091 11.00000 0.09673 0.10675 = 0.09189 -0.00729 0.00305 -0.01638 AFIX 137 H12 2 0.003380 0.271163 0.522570 11.00000 -1.50000 H13 2 -0.064088 0.193004 0.557370 11.00000 -1.50000 H14 2 0.072130 0.184163 0.529248 11.00000 -1.50000 AFIX 0 O07 3 0.019858 0.478474 0.737713 11.00000 0.11808 0.14150 = 0.14882 -0.04126 -0.00953 0.03944 AFIX 3 H07A 2 0.067358 0.526054 0.741163 11.00000 -1.50000 H07B 2 -0.042872 0.496554 0.766663 11.00000 -1.50000 AFIX 0 O08 3 0.026872 0.443297 0.572200 11.00000 0.33347 0.23135 = 0.30562 0.06942 0.06570 0.05568 AFIX 3 H08A 2 0.017382 0.412537 0.611870 11.00000 -1.50000 H08B 2 0.048032 0.499647 0.596760 11.00000 -1.50000 AFIX 0 HKLF 4 REM 0918lijianghua2_0m_a.res in P-1 REM wR2 = 0.245458, GooF = S = 1.00685, Restrained GooF = 1.00685 for all data REM R1 = 0.088822 for 3417 Fo > 4sig(Fo) and 0.231250 for all 8343 data REM 634 parameters refined using 0 restraints END WGHT 0.0774 3.1694 REM Highest difference peak 0.427, deepest hole -0.461, 1-sigma level 0.057 Q1 1 0.1593 0.5783 0.5973 11.00000 0.05 0.27 Q2 1 0.1132 0.6437 0.5311 11.00000 0.05 0.22 Q3 1 0.1838 0.3733 0.3033 11.00000 0.05 0.22 Q4 1 0.0271 0.4937 0.7027 11.00000 0.05 0.22 Q5 1 0.0971 0.3820 0.7217 11.00000 0.05 0.21 Q6 1 0.4692 0.5794 0.4048 11.00000 0.05 0.21 Q7 1 0.0431 0.4455 0.7789 11.00000 0.05 0.21 Q8 1 0.4990 0.2613 0.0185 11.00000 0.05 0.20 Q9 1 0.2075 -0.3370 0.6799 11.00000 0.05 0.20 Q10 1 0.0939 0.4569 0.7539 11.00000 0.05 0.19 Q11 1 0.1867 -0.0745 -0.0588 11.00000 0.05 0.19 Q12 1 0.1793 -0.2247 -0.0607 11.00000 0.05 0.19 Q13 1 0.1943 0.6410 0.6402 11.00000 0.05 0.19 Q14 1 -0.0340 0.4265 0.7530 11.00000 0.05 0.19 Q15 1 0.4377 0.5597 0.3370 11.00000 0.05 0.18 Q16 1 0.1421 0.1238 0.1399 11.00000 0.05 0.18 Q17 1 0.1581 -0.2620 0.8391 11.00000 0.05 0.18 Q18 1 0.0780 0.5461 -0.1195 11.00000 0.05 0.18 Q19 1 0.1268 0.5573 0.6868 11.00000 0.05 0.18 Q20 1 0.5037 0.7216 0.2554 11.00000 0.05 0.18 Q21 1 0.1854 0.5541 0.4142 11.00000 0.05 0.18 Q22 1 0.2394 -0.0055 0.1797 11.00000 0.05 0.18 Q23 1 0.3002 0.6540 0.5780 11.00000 0.05 0.17 Q24 1 0.0386 0.6155 0.5768 11.00000 0.05 0.17 Q25 1 0.5127 0.5991 0.1596 11.00000 0.05 0.17 Q26 1 0.6432 0.6240 0.4669 11.00000 0.05 0.17 Q27 1 -0.0567 -0.4009 0.8226 11.00000 0.05 0.17 Q28 1 0.2286 0.5766 0.6805 11.00000 0.05 0.17 Q29 1 0.1710 0.1874 0.8409 11.00000 0.05 0.17 Q30 1 -0.0267 -0.2428 0.8694 11.00000 0.05 0.17 Q31 1 0.5463 0.5050 0.1545 11.00000 0.05 0.17 Q32 1 0.0903 0.6167 0.6657 11.00000 0.05 0.17 Q33 1 0.7576 0.4830 0.3847 11.00000 0.05 0.17 Q34 1 0.3841 0.6183 0.4038 11.00000 0.05 0.17 Q35 1 0.3140 -0.1197 -0.0025 11.00000 0.05 0.16 Q36 1 0.3466 0.5561 0.3538 11.00000 0.05 0.16 Q37 1 0.6035 0.2865 0.3771 11.00000 0.05 0.16 Q38 1 0.4527 -0.1387 0.0973 11.00000 0.05 0.16 Q39 1 0.1358 0.4820 0.8026 11.00000 0.05 0.16 Q40 1 0.0291 0.5271 0.7825 11.00000 0.05 0.16 Q41 1 0.0735 0.0006 0.8763 11.00000 0.05 0.16 Q42 1 0.1100 0.4746 0.0419 11.00000 0.05 0.16 Q43 1 0.1181 0.5573 0.1249 11.00000 0.05 0.16 Q44 1 0.2371 0.6671 0.3520 11.00000 0.05 0.16 Q45 1 0.1612 -0.2880 0.6736 11.00000 0.05 0.16 Q46 1 0.2268 -0.0491 0.8760 11.00000 0.05 0.16 Q47 1 0.7515 0.7239 0.3945 11.00000 0.05 0.16 Q48 1 -0.0034 0.2433 1.0022 11.00000 0.05 0.16 Q49 1 0.1008 0.2153 0.9569 11.00000 0.05 0.16 Q50 1 0.0999 -0.2385 0.6051 11.00000 0.05 0.16 Q51 1 0.2163 0.3351 0.1426 11.00000 0.05 0.16 Q52 1 0.7099 0.2192 0.4391 11.00000 0.05 0.15 Q53 1 0.2442 0.4003 0.0245 11.00000 0.05 0.15 Q54 1 0.7243 0.7638 0.3400 11.00000 0.05 0.15 Q55 1 0.7382 0.0226 0.2627 11.00000 0.05 0.15 Q56 1 0.2722 0.7046 0.6274 11.00000 0.05 0.15 Q57 1 0.0684 0.3627 0.8018 11.00000 0.05 0.15 Q58 1 0.1127 0.1982 0.5143 11.00000 0.05 0.15 Q59 1 0.7748 0.5182 0.4196 11.00000 0.05 0.15 Q60 1 0.0831 0.3811 0.3149 11.00000 0.05 0.15 ; _shelx_res_checksum 25075 loop_ _space_group_symop_operation_xyz 'x, y, z' '-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 Cl2 Cl -0.01467(15) -0.33233(12) 0.88233(12) 0.0690(6) Uani 1 1 d . . . . . Cl1 Cl 0.17303(17) 0.60767(15) 0.58700(15) 0.1002(8) Uani 1 1 d . . . . . O4 O 0.2617(3) 0.5858(2) 0.0618(3) 0.0522(11) Uani 1 1 d . . . . . O6 O 0.5292(4) -0.0173(3) 0.1030(3) 0.0552(11) Uani 1 1 d . . . . . O03 O 0.4700(3) 0.6756(3) 0.1046(3) 0.0545(11) Uani 1 1 d . . . . . O1 O 0.2921(4) 0.7078(3) 0.3619(3) 0.0589(11) Uani 1 1 d . . . . . O3 O 0.5904(4) 0.1098(3) 0.4068(3) 0.0632(12) Uani 1 1 d . . . . . O2 O 0.3821(4) 0.0201(3) 0.3780(3) 0.0668(13) Uani 1 1 d . . . . . O01 O 0.5038(4) 0.8094(3) 0.3650(3) 0.0650(12) Uani 1 1 d . . . . . N4 N 0.5353(4) 0.2593(3) 0.1132(3) 0.0425(12) Uani 1 1 d . . . . . O5 O 0.3139(4) -0.1177(3) 0.0934(3) 0.0675(12) Uani 1 1 d . . . . . O8 O 0.1326(5) -0.2357(3) 0.7622(4) 0.0848(15) Uani 1 1 d G . . . . HC H 0.088337 -0.272845 0.783305 0.127 Uiso 1 1 d G U . . . HD H 0.119563 -0.270661 0.708229 0.127 Uiso 1 1 d G U . . . N2 N 0.2978(4) 0.4372(3) 0.3751(3) 0.0493(13) Uani 1 1 d . . . . . O7 O 0.0284(4) -0.0708(3) 0.6530(4) 0.0868(16) Uani 1 1 d . . . . . O05 O 0.0573(4) 0.2712(4) 0.6494(4) 0.0866(16) Uani 1 1 d . . . . . O06 O 0.1011(5) -0.0619(4) 0.7964(4) 0.1011(18) Uani 1 1 d . . . . . H06A H 0.107463 -0.117209 0.776188 0.152 Uiso 1 1 calc R U . . . O09 O 0.1087(4) 0.3609(4) 0.8265(4) 0.1033(19) Uani 1 1 d . . . . . H09A H 0.072414 0.382150 0.788342 0.155 Uiso 1 1 calc R U . . . C26 C 0.4421(5) 0.4044(4) 0.1170(4) 0.0406(14) Uani 1 1 d . . . . . C24 C 0.3527(5) 0.5379(4) 0.0893(4) 0.0409(14) Uani 1 1 d . . . . . C5 C 0.5186(5) 0.5364(4) 0.3753(4) 0.0430(14) Uani 1 1 d . . . . . C25 C 0.3391(5) 0.4481(4) 0.0930(3) 0.0399(14) Uani 1 1 d . . . . . HI H 0.262169 0.416021 0.079669 0.048 Uiso 1 1 calc R U . . . C35 C 0.4226(5) 0.1195(4) 0.1119(4) 0.0448(15) Uani 1 1 d . . . . . C12 C 0.3958(5) 0.2961(4) 0.3776(4) 0.0417(14) Uani 1 1 d . . . . . C33 C 0.3196(5) 0.2581(4) 0.1176(4) 0.0436(15) Uani 1 1 d . . . . . HJ H 0.247513 0.288739 0.120979 0.052 Uiso 1 1 calc R U . . . C37 C 0.4199(5) 0.0240(4) 0.1069(4) 0.0455(15) Uani 1 1 d . . . . . C23 C 0.4685(5) 0.5870(4) 0.1112(4) 0.0435(15) Uani 1 1 d . . . . . C40 C 0.1995(5) 0.1110(4) 0.1086(4) 0.0539(17) Uani 1 1 d . . . . . HK H 0.125221 0.138685 0.109903 0.065 Uiso 1 1 calc R U . . . C6 C 0.4054(5) 0.5774(4) 0.3695(4) 0.0439(15) Uani 1 1 d . . . . . C27 C 0.5565(5) 0.4536(4) 0.1389(4) 0.0434(15) Uani 1 1 d . . . . . C34 C 0.3110(5) 0.1643(4) 0.1134(4) 0.0464(15) Uani 1 1 d . . . . . C10 C 0.4057(5) 0.3934(4) 0.3765(4) 0.0423(14) Uani 1 1 d . . . . . C36 C 0.5324(5) 0.1707(4) 0.1120(4) 0.0470(15) Uani 1 1 d . . . . . HL H 0.606110 0.142292 0.111310 0.056 Uiso 1 1 calc R U . . . C30 C 0.4290(5) 0.3069(4) 0.1168(4) 0.0411(14) Uani 1 1 d . . . . . C7 C 0.4029(5) 0.6701(4) 0.3648(4) 0.0452(15) Uani 1 1 d . . . . . C28 C 0.5686(5) 0.5448(4) 0.1365(4) 0.0458(15) Uani 1 1 d . . . . . HM H 0.644737 0.577724 0.152136 0.055 Uiso 1 1 calc R U . . . C11 C 0.5142(5) 0.4441(4) 0.3781(3) 0.0450(15) Uani 1 1 d . . . . . H11 H 0.587828 0.416273 0.381112 0.054 Uiso 1 1 calc R U . . . C17 C 0.4950(5) 0.1596(4) 0.3909(4) 0.0471(15) Uani 1 1 d . . . . . C3 C 0.6245(6) 0.6796(4) 0.3734(4) 0.0504(16) Uani 1 1 d . . . . . H3 H 0.698042 0.714418 0.374928 0.060 Uiso 1 1 calc R U . . . C2 C 0.5123(6) 0.7204(4) 0.3677(4) 0.0499(16) Uani 1 1 d . . . . . C13 C 0.2825(5) 0.2451(4) 0.3604(4) 0.0482(15) Uani 1 1 d . . . . . C16 C 0.5020(5) 0.2513(4) 0.3927(4) 0.0492(16) Uani 1 1 d . . . . . H16 H 0.578245 0.284349 0.403989 0.059 Uiso 1 1 calc R U . . . C29 C 0.1436(5) 0.5393(4) 0.0355(4) 0.0597(18) Uani 1 1 d . . . . . HN H 0.150235 0.485653 -0.013954 0.090 Uiso 1 1 calc R U . . . HO H 0.089127 0.579481 0.015457 0.090 Uiso 1 1 calc R U . . . HP H 0.111422 0.521413 0.087055 0.090 Uiso 1 1 calc R U . . . C9 C 0.2969(5) 0.5240(4) 0.3710(4) 0.0523(16) Uani 1 1 d . . . . . H9 H 0.221759 0.550181 0.369161 0.063 Uiso 1 1 calc R U . . . C39 C 0.1994(6) 0.0193(4) 0.1022(4) 0.0550(17) Uani 1 1 d . . . . . HQ H 0.124375 -0.014586 0.097805 0.066 Uiso 1 1 calc R U . . . C4 C 0.6282(5) 0.5904(4) 0.3769(4) 0.0494(16) Uani 1 1 d . . . . . H4 H 0.703725 0.565140 0.380301 0.059 Uiso 1 1 calc R U . . . C18 C 0.3797(6) 0.1100(4) 0.3755(4) 0.0524(16) Uani 1 1 d . . . . . C31 C 0.6550(5) 0.3070(4) 0.1027(4) 0.0514(16) Uani 1 1 d . . . . . HR H 0.661286 0.307335 0.038695 0.062 Uiso 1 1 calc R U . . . HS H 0.722152 0.274026 0.120338 0.062 Uiso 1 1 calc R U . . . C38 C 0.3090(6) -0.0260(4) 0.1018(4) 0.0519(16) Uani 1 1 d . . . . . C19 C 0.2756(6) 0.1531(4) 0.3596(4) 0.0551(17) Uani 1 1 d . . . . . H19 H 0.199537 0.119819 0.348274 0.066 Uiso 1 1 calc R U . . . C44 C 0.0688(6) 0.2181(6) 0.7092(6) 0.071(2) Uani 1 1 d . . . . . C32 C 0.6656(5) 0.4042(4) 0.1615(4) 0.0517(16) Uani 1 1 d . . . . . HT H 0.668606 0.404163 0.226045 0.062 Uiso 1 1 calc R U . . . HU H 0.741105 0.435752 0.150399 0.062 Uiso 1 1 calc R U . . . C14 C 0.1702(6) 0.2922(5) 0.3407(5) 0.0674(19) Uani 1 1 d . . . . . H14A H 0.159182 0.286045 0.274989 0.081 Uiso 1 1 calc R U . . . H14B H 0.098295 0.262198 0.359078 0.081 Uiso 1 1 calc R U . . . C50 C 0.0655(6) -0.0261(6) 0.7285(7) 0.076(2) Uani 1 1 d . . . . . C15 C 0.1791(5) 0.3895(4) 0.3890(5) 0.069(2) Uani 1 1 d . . . . . H15A H 0.172323 0.395576 0.454240 0.083 Uiso 1 1 calc R U . . . H15B H 0.111022 0.418862 0.367017 0.083 Uiso 1 1 calc R U . . . C48 C 0.0770(6) 0.0767(5) 0.7564(6) 0.071(2) Uani 1 1 d . . . . . C20 C 0.7098(5) 0.1549(4) 0.4200(5) 0.0681(19) Uani 1 1 d . . . . . H20A H 0.727772 0.175780 0.366474 0.102 Uiso 1 1 calc R U . . . H20B H 0.769242 0.112952 0.429540 0.102 Uiso 1 1 calc R U . . . H20C H 0.713450 0.206609 0.472771 0.102 Uiso 1 1 calc R U . . . C01 C 0.6108(6) 0.8712(4) 0.3844(4) 0.0663(19) Uani 1 1 d . . . . . H01A H 0.589202 0.930791 0.379579 0.099 Uiso 1 1 calc R U . . . H01B H 0.644597 0.875499 0.445618 0.099 Uiso 1 1 calc R U . . . H01C H 0.670740 0.849019 0.341063 0.099 Uiso 1 1 calc R U . . . C42 C 0.2009(6) -0.1719(4) 0.0896(5) 0.073(2) Uani 1 1 d . . . . . HV H 0.151094 -0.170828 0.035450 0.109 Uiso 1 1 calc R U . . . HW H 0.157479 -0.147183 0.143255 0.109 Uiso 1 1 calc R U . . . HX H 0.218417 -0.234080 0.087594 0.109 Uiso 1 1 calc R U . . . C45 C 0.0945(6) 0.2676(6) 0.8000(6) 0.079(2) Uani 1 1 d . . . . . C46 C 0.1095(6) 0.2218(7) 0.8687(6) 0.085(3) Uani 1 1 d . . . . . HY H 0.123237 0.255241 0.929763 0.102 Uiso 1 1 calc R U . . . C22 C 0.5848(6) 0.7270(4) 0.1205(4) 0.068(2) Uani 1 1 d . . . . . HZ H 0.643398 0.693715 0.082001 0.102 Uiso 1 1 calc R U . . . H1 H 0.613371 0.737143 0.183946 0.102 Uiso 1 1 calc R U . . . H2 H 0.575822 0.785072 0.106443 0.102 Uiso 1 1 calc R U . . . C49 C 0.0583(6) 0.1232(6) 0.6888(5) 0.073(2) Uani 1 1 d . . . . . H5 H 0.038288 0.089782 0.628334 0.087 Uiso 1 1 calc R U . . . C8 C 0.2475(6) 0.7108(5) 0.2726(5) 0.081(2) Uani 1 1 d . . . . . H8A H 0.224403 0.649532 0.236220 0.121 Uiso 1 1 calc R U . . . H8B H 0.310831 0.738170 0.243912 0.121 Uiso 1 1 calc R U . . . H8C H 0.176992 0.746819 0.277202 0.121 Uiso 1 1 calc R U . . . C47 C 0.1040(6) 0.1250(6) 0.8468(5) 0.080(2) Uani 1 1 d . . . . . H6 H 0.118251 0.094359 0.892346 0.096 Uiso 1 1 calc R U . . . C41 C 0.5776(6) -0.0238(5) 0.1903(5) 0.080(2) Uani 1 1 d . . . . . H7 H 0.653519 -0.053520 0.183403 0.120 Uiso 1 1 calc R U . . . H8 H 0.519560 -0.058975 0.215949 0.120 Uiso 1 1 calc R U . . . H10 H 0.592558 0.036736 0.230643 0.120 Uiso 1 1 calc R U . . . C21 C 0.2666(7) -0.0323(5) 0.3701(5) 0.087(2) Uani 1 1 d . . . . . H21A H 0.226101 -0.037581 0.310644 0.131 Uiso 1 1 calc R U . . . H21B H 0.215623 -0.001916 0.417057 0.131 Uiso 1 1 calc R U . . . H21C H 0.280499 -0.092475 0.377423 0.131 Uiso 1 1 calc R U . . . C43 C 0.0136(7) 0.2262(6) 0.5571(6) 0.105(3) Uani 1 1 d . . . . . H12 H 0.003380 0.271163 0.522570 0.158 Uiso 1 1 calc R U . . . H13 H -0.064088 0.193004 0.557370 0.158 Uiso 1 1 calc R U . . . H14 H 0.072130 0.184163 0.529248 0.158 Uiso 1 1 calc R U . . . O07 O 0.0199(6) 0.4785(4) 0.7377(4) 0.150(3) Uani 1 1 d . . . . . H07A H 0.067358 0.526054 0.741163 0.225 Uiso 1 1 d R U . . . H07B H -0.042872 0.496554 0.766663 0.225 Uiso 1 1 d R U . . . O08 O 0.0269(11) 0.4433(7) 0.5722(8) 0.287(6) Uani 1 1 d . . . . . H08A H 0.017382 0.412537 0.611870 0.431 Uiso 1 1 d R U . . . H08B H 0.048032 0.499647 0.596760 0.431 Uiso 1 1 d 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 Cl2 0.0568(11) 0.0784(12) 0.0808(13) 0.0337(10) 0.0080(9) 0.0160(9) Cl1 0.0603(12) 0.1091(17) 0.1152(17) -0.0005(13) -0.0063(11) 0.0142(11) O4 0.043(3) 0.045(2) 0.067(3) 0.015(2) -0.007(2) -0.002(2) O6 0.050(3) 0.058(3) 0.060(3) 0.015(2) 0.008(2) 0.017(2) O03 0.047(3) 0.040(3) 0.071(3) 0.009(2) -0.003(2) -0.012(2) O1 0.053(3) 0.061(3) 0.065(3) 0.016(2) 0.011(2) 0.023(2) O3 0.047(3) 0.050(3) 0.092(3) 0.019(2) -0.003(2) 0.007(2) O2 0.061(3) 0.047(3) 0.095(3) 0.023(2) 0.008(2) 0.002(2) O01 0.061(3) 0.044(3) 0.090(3) 0.018(2) 0.001(2) 0.000(2) N4 0.034(3) 0.048(3) 0.050(3) 0.019(2) 0.007(2) 0.008(2) O5 0.065(3) 0.042(3) 0.097(4) 0.019(2) 0.014(2) 0.009(2) O8 0.078(4) 0.095(4) 0.088(4) 0.040(3) -0.001(3) -0.005(3) N2 0.036(3) 0.053(3) 0.058(3) 0.012(3) 0.005(2) 0.007(3) O7 0.072(3) 0.077(4) 0.092(4) -0.010(3) -0.011(3) 0.009(3) O05 0.071(4) 0.079(4) 0.089(4) -0.014(3) -0.002(3) 0.001(3) O06 0.095(4) 0.094(4) 0.102(4) 0.006(4) 0.002(3) -0.006(3) O09 0.081(4) 0.082(4) 0.114(4) -0.032(3) 0.000(3) -0.007(3) C26 0.036(4) 0.046(4) 0.040(3) 0.013(3) 0.001(3) 0.002(3) C24 0.040(4) 0.041(4) 0.041(4) 0.008(3) 0.001(3) 0.003(3) C5 0.045(4) 0.038(4) 0.042(4) 0.005(3) -0.002(3) 0.004(3) C25 0.030(3) 0.046(4) 0.043(3) 0.011(3) -0.001(3) -0.002(3) C35 0.045(4) 0.053(4) 0.037(3) 0.010(3) 0.010(3) 0.006(3) C12 0.033(3) 0.050(4) 0.041(3) 0.011(3) 0.001(3) 0.002(3) C33 0.036(4) 0.046(4) 0.051(4) 0.015(3) 0.010(3) 0.010(3) C37 0.046(4) 0.048(4) 0.044(4) 0.012(3) 0.008(3) 0.011(3) C23 0.050(4) 0.031(4) 0.046(4) 0.004(3) -0.002(3) -0.005(3) C40 0.039(4) 0.059(5) 0.068(4) 0.023(4) 0.007(3) 0.007(3) C6 0.040(4) 0.045(4) 0.043(4) 0.004(3) 0.002(3) 0.004(3) C27 0.037(4) 0.050(4) 0.044(4) 0.013(3) 0.003(3) 0.004(3) C34 0.036(4) 0.052(4) 0.055(4) 0.018(3) 0.010(3) 0.013(3) C10 0.038(4) 0.047(4) 0.043(4) 0.012(3) 0.006(3) 0.006(3) C36 0.049(4) 0.049(4) 0.048(4) 0.019(3) 0.008(3) 0.015(3) C30 0.035(3) 0.049(4) 0.040(3) 0.012(3) 0.002(3) 0.009(3) C7 0.043(4) 0.046(4) 0.046(4) 0.009(3) 0.007(3) 0.012(3) C28 0.041(4) 0.053(4) 0.040(4) 0.007(3) 0.001(3) -0.002(3) C11 0.039(4) 0.051(4) 0.045(4) 0.012(3) 0.003(3) 0.008(3) C17 0.037(4) 0.058(4) 0.046(4) 0.013(3) 0.000(3) 0.003(3) C3 0.048(4) 0.055(4) 0.047(4) 0.014(3) -0.002(3) -0.006(3) C2 0.051(4) 0.052(4) 0.048(4) 0.015(3) 0.002(3) 0.004(4) C13 0.041(4) 0.053(4) 0.052(4) 0.015(3) 0.006(3) 0.005(3) C16 0.050(4) 0.043(4) 0.052(4) 0.008(3) 0.005(3) -0.001(3) C29 0.040(4) 0.057(4) 0.086(5) 0.027(4) -0.009(3) 0.003(3) C9 0.041(4) 0.053(4) 0.062(4) 0.010(3) 0.002(3) 0.013(3) C39 0.048(4) 0.044(4) 0.072(5) 0.016(3) -0.004(3) -0.005(3) C4 0.041(4) 0.056(4) 0.052(4) 0.016(3) -0.004(3) 0.003(3) C18 0.053(4) 0.048(4) 0.055(4) 0.011(3) 0.007(3) 0.006(4) C31 0.036(4) 0.060(4) 0.065(4) 0.028(4) 0.003(3) 0.007(3) C38 0.057(4) 0.046(4) 0.052(4) 0.011(3) 0.008(3) 0.009(4) C19 0.048(4) 0.055(4) 0.059(4) 0.012(3) -0.003(3) -0.009(3) C44 0.037(4) 0.076(6) 0.078(6) -0.020(5) -0.002(4) -0.001(4) C32 0.038(4) 0.060(4) 0.058(4) 0.021(3) -0.004(3) 0.000(3) C14 0.048(4) 0.073(5) 0.085(5) 0.030(4) -0.003(4) 0.001(4) C50 0.043(4) 0.089(7) 0.081(6) -0.003(6) 0.002(4) 0.006(4) C15 0.042(4) 0.067(5) 0.101(6) 0.021(4) 0.012(4) 0.010(4) C48 0.039(4) 0.076(6) 0.077(6) -0.016(5) 0.005(4) 0.001(4) C20 0.047(4) 0.067(5) 0.088(5) 0.012(4) 0.003(4) 0.014(4) C01 0.078(5) 0.048(4) 0.071(5) 0.015(4) -0.005(4) -0.005(4) C42 0.068(5) 0.053(4) 0.098(5) 0.018(4) 0.023(4) -0.005(4) C45 0.043(4) 0.089(7) 0.083(6) -0.018(6) 0.004(4) -0.002(4) C46 0.038(4) 0.112(8) 0.072(6) -0.035(6) 0.003(4) -0.007(4) C22 0.074(5) 0.054(4) 0.070(5) 0.012(4) -0.007(4) -0.023(4) C49 0.039(4) 0.083(6) 0.077(6) -0.016(5) 0.002(4) 0.003(4) C8 0.069(5) 0.104(6) 0.067(5) 0.017(4) -0.004(4) 0.030(4) C47 0.045(4) 0.102(7) 0.079(6) -0.003(5) 0.010(4) -0.002(4) C41 0.069(5) 0.095(6) 0.076(5) 0.018(4) -0.006(4) 0.035(4) C21 0.083(6) 0.059(5) 0.117(7) 0.023(5) 0.002(5) -0.013(4) C43 0.097(6) 0.107(7) 0.092(7) -0.007(5) 0.003(5) -0.016(5) O07 0.118(5) 0.142(6) 0.149(6) -0.041(5) -0.010(4) 0.039(4) O08 0.333(16) 0.231(11) 0.306(14) 0.069(10) 0.066(11) 0.056(10) 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' N N 0.0061 0.0033 '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 C24 O4 C29 117.6(4) . . ? C37 O6 C41 113.1(4) . . ? C23 O03 C22 117.3(5) . . ? C7 O1 C8 114.4(4) . . ? C17 O3 C20 117.0(5) . . ? C18 O2 C21 117.7(5) . . ? C2 O01 C01 119.8(5) . . ? C36 N4 C30 122.2(5) . . ? C36 N4 C31 118.7(5) . . ? C30 N4 C31 118.9(5) . . ? C38 O5 C42 118.5(5) . . ? HC O8 HD 90.2 . . ? C9 N2 C10 122.2(5) . . ? C9 N2 C15 118.1(5) . . ? C10 N2 C15 119.4(5) . . ? C44 O05 C43 117.1(6) . . ? C50 O06 H06A 109.5 . . ? C45 O09 H09A 109.5 . . ? C27 C26 C25 119.8(5) . . ? C27 C26 C30 120.4(5) . . ? C25 C26 C30 119.8(5) . . ? O4 C24 C25 125.0(5) . . ? O4 C24 C23 114.7(5) . . ? C25 C24 C23 120.2(5) . . ? C11 C5 C4 124.0(5) . . ? C11 C5 C6 118.0(5) . . ? C4 C5 C6 118.0(5) . . ? C24 C25 C26 119.7(5) . . ? C24 C25 HI 120.2 . . ? C26 C25 HI 120.2 . . ? C36 C35 C37 121.5(5) . . ? C36 C35 C34 118.2(6) . . ? C37 C35 C34 120.3(5) . . ? C13 C12 C16 118.4(5) . . ? C13 C12 C10 121.2(5) . . ? C16 C12 C10 120.3(5) . . ? C30 C33 C34 123.0(5) . . ? C30 C33 HJ 118.5 . . ? C34 C33 HJ 118.5 . . ? O6 C37 C38 121.3(5) . . ? O6 C37 C35 118.6(5) . . ? C38 C37 C35 120.1(5) . . ? O03 C23 C28 125.4(5) . . ? O03 C23 C24 114.6(5) . . ? C28 C23 C24 120.0(5) . . ? C39 C40 C34 120.6(6) . . ? C39 C40 HK 119.7 . . ? C34 C40 HK 119.7 . . ? C9 C6 C5 117.6(5) . . ? C9 C6 C7 121.3(5) . . ? C5 C6 C7 121.0(5) . . ? C28 C27 C26 120.0(5) . . ? C28 C27 C32 121.4(5) . . ? C26 C27 C32 118.5(5) . . ? C33 C34 C40 124.4(5) . . ? C33 C34 C35 117.6(5) . . ? C40 C34 C35 118.0(6) . . ? C11 C10 N2 117.6(5) . . ? C11 C10 C12 124.7(5) . . ? N2 C10 C12 117.7(5) . . ? N4 C36 C35 121.9(5) . . ? N4 C36 HL 119.1 . . ? C35 C36 HL 119.1 . . ? C33 C30 N4 117.1(5) . . ? C33 C30 C26 125.0(5) . . ? N4 C30 C26 117.9(5) . . ? O1 C7 C2 121.9(5) . . ? O1 C7 C6 119.2(5) . . ? C2 C7 C6 118.8(5) . . ? C23 C28 C27 120.3(5) . . ? C23 C28 HM 119.9 . . ? C27 C28 HM 119.9 . . ? C10 C11 C5 122.5(5) . . ? C10 C11 H11 118.7 . . ? C5 C11 H11 118.7 . . ? O3 C17 C16 126.4(5) . . ? O3 C17 C18 114.1(6) . . ? C16 C17 C18 119.5(6) . . ? C4 C3 C2 121.8(6) . . ? C4 C3 H3 119.1 . . ? C2 C3 H3 119.1 . . ? O01 C2 C7 116.0(5) . . ? O01 C2 C3 124.0(6) . . ? C7 C2 C3 120.0(6) . . ? C19 C13 C12 120.2(5) . . ? C19 C13 C14 121.5(6) . . ? C12 C13 C14 118.3(6) . . ? C17 C16 C12 121.2(5) . . ? C17 C16 H16 119.4 . . ? C12 C16 H16 119.4 . . ? O4 C29 HN 109.5 . . ? O4 C29 HO 109.5 . . ? HN C29 HO 109.5 . . ? O4 C29 HP 109.5 . . ? HN C29 HP 109.5 . . ? HO C29 HP 109.5 . . ? N2 C9 C6 122.0(5) . . ? N2 C9 H9 119.0 . . ? C6 C9 H9 119.0 . . ? C40 C39 C38 122.2(6) . . ? C40 C39 HQ 118.9 . . ? C38 C39 HQ 118.9 . . ? C3 C4 C5 120.3(6) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? O2 C18 C19 125.4(6) . . ? O2 C18 C17 115.0(6) . . ? C19 C18 C17 119.6(6) . . ? N4 C31 C32 110.8(5) . . ? N4 C31 HR 109.5 . . ? C32 C31 HR 109.5 . . ? N4 C31 HS 109.5 . . ? C32 C31 HS 109.5 . . ? HR C31 HS 108.1 . . ? O5 C38 C37 116.6(6) . . ? O5 C38 C39 124.5(6) . . ? C37 C38 C39 118.8(6) . . ? C18 C19 C13 121.0(6) . . ? C18 C19 H19 119.5 . . ? C13 C19 H19 119.5 . . ? O05 C44 C49 127.2(7) . . ? O05 C44 C45 113.8(8) . . ? C49 C44 C45 119.0(9) . . ? C27 C32 C31 109.5(5) . . ? C27 C32 HT 109.8 . . ? C31 C32 HT 109.8 . . ? C27 C32 HU 109.8 . . ? C31 C32 HU 109.8 . . ? HT C32 HU 108.2 . . ? C15 C14 C13 112.2(5) . . ? C15 C14 H14A 109.2 . . ? C13 C14 H14A 109.2 . . ? C15 C14 H14B 109.2 . . ? C13 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? O7 C50 O06 124.0(8) . . ? O7 C50 C48 123.9(8) . . ? O06 C50 C48 112.1(8) . . ? C14 C15 N2 112.1(5) . . ? C14 C15 H15A 109.2 . . ? N2 C15 H15A 109.2 . . ? C14 C15 H15B 109.2 . . ? N2 C15 H15B 109.2 . . ? H15A C15 H15B 107.9 . . ? C47 C48 C49 120.2(7) . . ? C47 C48 C50 121.7(9) . . ? C49 C48 C50 118.2(7) . . ? O3 C20 H20A 109.5 . . ? O3 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O3 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? O01 C01 H01A 109.5 . . ? O01 C01 H01B 109.5 . . ? H01A C01 H01B 109.5 . . ? O01 C01 H01C 109.5 . . ? H01A C01 H01C 109.5 . . ? H01B C01 H01C 109.5 . . ? O5 C42 HV 109.5 . . ? O5 C42 HW 109.5 . . ? HV C42 HW 109.5 . . ? O5 C42 HX 109.5 . . ? HV C42 HX 109.5 . . ? HW C42 HX 109.5 . . ? O09 C45 C46 116.7(8) . . ? O09 C45 C44 123.3(9) . . ? C46 C45 C44 120.0(8) . . ? C45 C46 C47 120.6(7) . . ? C45 C46 HY 119.7 . . ? C47 C46 HY 119.7 . . ? O03 C22 HZ 109.5 . . ? O03 C22 H1 109.5 . . ? HZ C22 H1 109.5 . . ? O03 C22 H2 109.5 . . ? HZ C22 H2 109.5 . . ? H1 C22 H2 109.5 . . ? C44 C49 C48 121.4(7) . . ? C44 C49 H5 119.3 . . ? C48 C49 H5 119.3 . . ? O1 C8 H8A 109.5 . . ? O1 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? O1 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C48 C47 C46 118.7(8) . . ? C48 C47 H6 120.7 . . ? C46 C47 H6 120.7 . . ? O6 C41 H7 109.5 . . ? O6 C41 H8 109.5 . . ? H7 C41 H8 109.5 . . ? O6 C41 H10 109.5 . . ? H7 C41 H10 109.5 . . ? H8 C41 H10 109.5 . . ? O2 C21 H21A 109.5 . . ? O2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? O2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? O05 C43 H12 109.5 . . ? O05 C43 H13 109.5 . . ? H12 C43 H13 109.5 . . ? O05 C43 H14 109.5 . . ? H12 C43 H14 109.5 . . ? H13 C43 H14 109.5 . . ? H07A O07 H07B 106.8 . . ? H08A O08 H08B 112.5 . . ? 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 O4 C24 1.365(6) . ? O4 C29 1.419(6) . ? O6 C37 1.370(6) . ? O6 C41 1.420(7) . ? O03 C23 1.363(6) . ? O03 C22 1.411(6) . ? O1 C7 1.365(6) . ? O1 C8 1.418(7) . ? O3 C17 1.361(6) . ? O3 C20 1.416(7) . ? O2 C18 1.367(7) . ? O2 C21 1.432(7) . ? O01 C2 1.361(7) . ? O01 C01 1.421(7) . ? N4 C36 1.329(6) . ? N4 C30 1.392(6) . ? N4 C31 1.489(6) . ? O5 C38 1.359(7) . ? O5 C42 1.430(7) . ? O8 HC 0.8500 . ? O8 HD 0.8500 . ? N2 C9 1.326(7) . ? N2 C10 1.382(7) . ? N2 C15 1.495(7) . ? O7 C50 1.202(8) . ? O05 C44 1.352(9) . ? O05 C43 1.427(8) . ? O06 C50 1.322(9) . ? O06 H06A 0.8200 . ? O09 C45 1.359(9) . ? O09 H09A 0.8200 . ? C26 C27 1.394(7) . ? C26 C25 1.408(7) . ? C26 C30 1.469(7) . ? C24 C25 1.369(7) . ? C24 C23 1.407(7) . ? C5 C11 1.400(7) . ? C5 C4 1.404(7) . ? C5 C6 1.418(7) . ? C25 HI 0.9300 . ? C35 C36 1.388(7) . ? C35 C37 1.421(8) . ? C35 C34 1.421(7) . ? C12 C13 1.394(7) . ? C12 C16 1.408(7) . ? C12 C10 1.469(7) . ? C33 C30 1.369(7) . ? C33 C34 1.397(7) . ? C33 HJ 0.9300 . ? C37 C38 1.377(8) . ? C23 C28 1.378(7) . ? C40 C39 1.360(7) . ? C40 C34 1.408(7) . ? C40 HK 0.9300 . ? C6 C9 1.398(8) . ? C6 C7 1.418(7) . ? C27 C28 1.383(7) . ? C27 C32 1.506(7) . ? C10 C11 1.368(7) . ? C36 HL 0.9300 . ? C7 C2 1.371(8) . ? C28 HM 0.9300 . ? C11 H11 0.9300 . ? C17 C16 1.372(7) . ? C17 C18 1.403(8) . ? C3 C4 1.360(7) . ? C3 C2 1.407(8) . ? C3 H3 0.9300 . ? C13 C19 1.381(8) . ? C13 C14 1.502(8) . ? C16 H16 0.9300 . ? C29 HN 0.9600 . ? C29 HO 0.9600 . ? C29 HP 0.9600 . ? C9 H9 0.9300 . ? C39 C38 1.408(8) . ? C39 HQ 0.9300 . ? C4 H4 0.9300 . ? C18 C19 1.378(8) . ? C31 C32 1.504(7) . ? C31 HR 0.9700 . ? C31 HS 0.9700 . ? C19 H19 0.9300 . ? C44 C49 1.382(10) . ? C44 C45 1.388(10) . ? C32 HT 0.9700 . ? C32 HU 0.9700 . ? C14 C15 1.458(8) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C50 C48 1.496(10) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C48 C47 1.379(9) . ? C48 C49 1.386(10) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C01 H01A 0.9600 . ? C01 H01B 0.9600 . ? C01 H01C 0.9600 . ? C42 HV 0.9600 . ? C42 HW 0.9600 . ? C42 HX 0.9600 . ? C45 C46 1.389(10) . ? C46 C47 1.408(10) . ? C46 HY 0.9300 . ? C22 HZ 0.9600 . ? C22 H1 0.9600 . ? C22 H2 0.9600 . ? C49 H5 0.9300 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C47 H6 0.9300 . ? C41 H7 0.9600 . ? C41 H8 0.9600 . ? C41 H10 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C43 H12 0.9600 . ? C43 H13 0.9600 . ? C43 H14 0.9600 . ? O07 H07A 0.8500 . ? O07 H07B 0.8500 . ? O08 H08A 0.8500 . ? O08 H08B 0.8501 . ? 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 C29 O4 C24 C25 0.3(8) . . . . ? C29 O4 C24 C23 177.8(5) . . . . ? O4 C24 C25 C26 176.0(5) . . . . ? C23 C24 C25 C26 -1.3(8) . . . . ? C27 C26 C25 C24 1.5(8) . . . . ? C30 C26 C25 C24 -177.1(5) . . . . ? C41 O6 C37 C38 -87.0(7) . . . . ? C41 O6 C37 C35 95.9(6) . . . . ? C36 C35 C37 O6 0.6(8) . . . . ? C34 C35 C37 O6 178.3(5) . . . . ? C36 C35 C37 C38 -176.5(5) . . . . ? C34 C35 C37 C38 1.2(8) . . . . ? C22 O03 C23 C28 3.4(8) . . . . ? C22 O03 C23 C24 -176.4(5) . . . . ? O4 C24 C23 O03 2.2(7) . . . . ? C25 C24 C23 O03 179.8(5) . . . . ? O4 C24 C23 C28 -177.6(5) . . . . ? C25 C24 C23 C28 0.0(8) . . . . ? C11 C5 C6 C9 2.8(8) . . . . ? C4 C5 C6 C9 -177.9(5) . . . . ? C11 C5 C6 C7 -178.9(5) . . . . ? C4 C5 C6 C7 0.4(8) . . . . ? C25 C26 C27 C28 -0.3(8) . . . . ? C30 C26 C27 C28 178.3(5) . . . . ? C25 C26 C27 C32 -178.2(5) . . . . ? C30 C26 C27 C32 0.4(8) . . . . ? C30 C33 C34 C40 -176.1(5) . . . . ? C30 C33 C34 C35 2.4(8) . . . . ? C39 C40 C34 C33 178.1(6) . . . . ? C39 C40 C34 C35 -0.4(8) . . . . ? C36 C35 C34 C33 -1.7(8) . . . . ? C37 C35 C34 C33 -179.4(5) . . . . ? C36 C35 C34 C40 176.9(5) . . . . ? C37 C35 C34 C40 -0.9(8) . . . . ? C9 N2 C10 C11 3.2(8) . . . . ? C15 N2 C10 C11 -170.0(5) . . . . ? C9 N2 C10 C12 -177.8(5) . . . . ? C15 N2 C10 C12 9.1(7) . . . . ? C13 C12 C10 C11 -169.1(5) . . . . ? C16 C12 C10 C11 8.4(8) . . . . ? C13 C12 C10 N2 11.9(8) . . . . ? C16 C12 C10 N2 -170.6(5) . . . . ? C30 N4 C36 C35 1.8(8) . . . . ? C31 N4 C36 C35 -173.3(5) . . . . ? C37 C35 C36 N4 177.4(5) . . . . ? C34 C35 C36 N4 -0.3(8) . . . . ? C34 C33 C30 N4 -1.0(8) . . . . ? C34 C33 C30 C26 177.2(5) . . . . ? C36 N4 C30 C33 -1.2(7) . . . . ? C31 N4 C30 C33 173.9(5) . . . . ? C36 N4 C30 C26 -179.5(5) . . . . ? C31 N4 C30 C26 -4.4(7) . . . . ? C27 C26 C30 C33 164.1(5) . . . . ? C25 C26 C30 C33 -17.3(8) . . . . ? C27 C26 C30 N4 -17.7(7) . . . . ? C25 C26 C30 N4 160.9(5) . . . . ? C8 O1 C7 C2 83.2(7) . . . . ? C8 O1 C7 C6 -99.9(6) . . . . ? C9 C6 C7 O1 0.1(8) . . . . ? C5 C6 C7 O1 -178.2(5) . . . . ? C9 C6 C7 C2 177.1(5) . . . . ? C5 C6 C7 C2 -1.2(8) . . . . ? O03 C23 C28 C27 -178.6(5) . . . . ? C24 C23 C28 C27 1.2(8) . . . . ? C26 C27 C28 C23 -1.0(8) . . . . ? C32 C27 C28 C23 176.8(5) . . . . ? N2 C10 C11 C5 -2.1(8) . . . . ? C12 C10 C11 C5 178.8(5) . . . . ? C4 C5 C11 C10 179.9(5) . . . . ? C6 C5 C11 C10 -0.8(8) . . . . ? C20 O3 C17 C16 -4.8(8) . . . . ? C20 O3 C17 C18 178.1(5) . . . . ? C01 O01 C2 C7 168.5(5) . . . . ? C01 O01 C2 C3 -11.2(8) . . . . ? O1 C7 C2 O01 -1.7(8) . . . . ? C6 C7 C2 O01 -178.6(5) . . . . ? O1 C7 C2 C3 178.1(5) . . . . ? C6 C7 C2 C3 1.1(8) . . . . ? C4 C3 C2 O01 179.3(5) . . . . ? C4 C3 C2 C7 -0.4(9) . . . . ? C16 C12 C13 C19 1.0(8) . . . . ? C10 C12 C13 C19 178.5(5) . . . . ? C16 C12 C13 C14 -177.6(5) . . . . ? C10 C12 C13 C14 -0.1(8) . . . . ? O3 C17 C16 C12 -178.1(5) . . . . ? C18 C17 C16 C12 -1.2(8) . . . . ? C13 C12 C16 C17 -0.3(8) . . . . ? C10 C12 C16 C17 -177.8(5) . . . . ? C10 N2 C9 C6 -1.1(8) . . . . ? C15 N2 C9 C6 172.1(5) . . . . ? C5 C6 C9 N2 -1.9(8) . . . . ? C7 C6 C9 N2 179.8(5) . . . . ? C34 C40 C39 C38 1.3(9) . . . . ? C2 C3 C4 C5 -0.4(9) . . . . ? C11 C5 C4 C3 179.7(5) . . . . ? C6 C5 C4 C3 0.3(8) . . . . ? C21 O2 C18 C19 -4.8(9) . . . . ? C21 O2 C18 C17 175.1(5) . . . . ? O3 C17 C18 O2 -0.7(7) . . . . ? C16 C17 C18 O2 -178.0(5) . . . . ? O3 C17 C18 C19 179.3(5) . . . . ? C16 C17 C18 C19 1.9(9) . . . . ? C36 N4 C31 C32 -143.5(5) . . . . ? C30 N4 C31 C32 41.3(6) . . . . ? C42 O5 C38 C37 178.9(5) . . . . ? C42 O5 C38 C39 -3.6(9) . . . . ? O6 C37 C38 O5 0.4(8) . . . . ? C35 C37 C38 O5 177.4(5) . . . . ? O6 C37 C38 C39 -177.3(5) . . . . ? C35 C37 C38 C39 -0.3(8) . . . . ? C40 C39 C38 O5 -178.4(6) . . . . ? C40 C39 C38 C37 -1.0(9) . . . . ? O2 C18 C19 C13 178.7(5) . . . . ? C17 C18 C19 C13 -1.3(9) . . . . ? C12 C13 C19 C18 -0.2(9) . . . . ? C14 C13 C19 C18 178.4(6) . . . . ? C43 O05 C44 C49 9.1(10) . . . . ? C43 O05 C44 C45 -171.3(6) . . . . ? C28 C27 C32 C31 -141.9(5) . . . . ? C26 C27 C32 C31 35.9(7) . . . . ? N4 C31 C32 C27 -55.1(6) . . . . ? C19 C13 C14 C15 149.9(6) . . . . ? C12 C13 C14 C15 -31.5(8) . . . . ? C13 C14 C15 N2 50.1(8) . . . . ? C9 N2 C15 C14 145.8(6) . . . . ? C10 N2 C15 C14 -40.7(8) . . . . ? O7 C50 C48 C47 171.1(7) . . . . ? O06 C50 C48 C47 -9.1(9) . . . . ? O7 C50 C48 C49 -8.2(10) . . . . ? O06 C50 C48 C49 171.7(6) . . . . ? O05 C44 C45 O09 -0.9(9) . . . . ? C49 C44 C45 O09 178.8(6) . . . . ? O05 C44 C45 C46 -179.6(6) . . . . ? C49 C44 C45 C46 0.1(10) . . . . ? O09 C45 C46 C47 -176.1(6) . . . . ? C44 C45 C46 C47 2.7(10) . . . . ? O05 C44 C49 C48 177.4(6) . . . . ? C45 C44 C49 C48 -2.2(10) . . . . ? C47 C48 C49 C44 1.5(10) . . . . ? C50 C48 C49 C44 -179.3(6) . . . . ? C49 C48 C47 C46 1.3(9) . . . . ? C50 C48 C47 C46 -177.9(6) . . . . ? C45 C46 C47 C48 -3.4(10) . . . . ?