#------------------------------------------------------------------------------ #$Date: 2024-10-18 01:10:02 +0300 (Fri, 18 Oct 2024) $ #$Revision: 295527 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572884.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_1572884 loop_ _publ_author_name 'Yang, Xi' 'Chen, Jing-Ru' 'Zhang, Yang' 'Di, Yi-Ming' 'Zhang, Guozhen' 'Chen, Songhua' 'Chen, Hong-Ming' 'Lin, Mei-Jin' _publ_section_title ; Hot Exciton Organic Glassy Scintillator for High-Resolution X-ray Imaging ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05544F _journal_year 2024 _chemical_formula_moiety 'C H2 Cl2, 2(C21 H16 N)' _chemical_formula_sum 'C43 H34 Cl2 N2' _chemical_formula_weight 649.62 _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 geom _atom_sites_solution_primary dual _audit_creation_date 2024-08-03 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2024-08-05 deposited with the CCDC. 2024-10-17 downloaded from the CCDC. ; _cell_angle_alpha 78.16(5) _cell_angle_beta 85.41(5) _cell_angle_gamma 86.98(5) _cell_formula_units_Z 2 _cell_length_a 7.876(8) _cell_length_b 10.166(5) _cell_length_c 21.176(13) _cell_measurement_reflns_used 6229 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 72.727 _cell_measurement_theta_min 4.285 _cell_volume 1653(2) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.927 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0598 _diffrn_reflns_av_unetI/netI 0.0778 _diffrn_reflns_Laue_measured_fraction_full 0.960 _diffrn_reflns_Laue_measured_fraction_max 0.927 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 12758 _diffrn_reflns_point_group_measured_fraction_full 0.960 _diffrn_reflns_point_group_measured_fraction_max 0.927 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 72.873 _diffrn_reflns_theta_min 4.277 _exptl_absorpt_coefficient_mu 2.022 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.3286 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1434 before and 0.0779 after correction. The Ratio of minimum to maximum transmission is 0.4360. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.305 _exptl_crystal_description plate _exptl_crystal_F_000 680 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.680 _refine_diff_density_min -0.765 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 424 _refine_ls_number_reflns 6128 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.1097 _refine_ls_R_factor_gt 0.0844 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1357P)^2^+1.8741P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2186 _refine_ls_wR_factor_ref 0.2533 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4442 _reflns_number_total 6128 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05544f2.cif _cod_data_source_block tpa_0m _cod_database_code 1572884 _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_estimated_absorpt_t_max 0.688 _shelx_estimated_absorpt_t_min 0.688 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C01B(H01b,H01c) 2.b Aromatic/amide H refined with riding coordinates: C007(H007), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A) ; _shelx_res_file ; TITL tpa_0m_a.res in P-1 tpa_0m.res created by SHELXL-2018/3 at 11:37:01 on 03-Aug-2024 REM Old TITL tpa_0m_a.res in P-1 REM SHELXT solution in P-1: R1 0.283, Rweak 0.004, Alpha 0.021 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C43 N4 CELL 1.54184 7.8755 10.1659 21.1758 78.162 85.411 86.984 ZERR 2 0.0084 0.0047 0.0125 0.049 0.052 0.049 LATT 1 SFAC C H Cl N UNIT 86 68 4 4 L.S. 10 PLAN 20 SIZE 0.2 0.2 0.2 TEMP 23 BOND list 4 fmap 2 53 ACTA REM REM REM WGHT 0.135700 1.874100 FVAR 0.76589 CL00 3 0.532481 1.265693 0.443952 11.00000 0.06644 0.07070 = 0.06087 0.00102 -0.02312 -0.00337 CL1 3 0.469728 1.112301 0.574619 11.00000 0.07977 0.10822 = 0.05015 -0.01096 -0.01396 -0.02802 N003 4 0.577227 0.190254 0.801911 11.00000 0.03233 0.03954 = 0.02745 -0.00231 -0.00359 -0.00979 N004 4 0.603911 0.673511 0.801163 11.00000 0.03261 0.04536 = 0.02793 -0.00472 -0.00258 -0.01213 C005 1 0.872863 0.859439 0.627387 11.00000 0.02716 0.03214 = 0.02815 -0.00619 -0.00361 -0.00004 C006 1 0.942795 0.929558 0.563136 11.00000 0.02804 0.02836 = 0.03075 -0.00570 -0.00315 0.00115 C007 1 0.838038 0.722948 0.639773 11.00000 0.03191 0.03358 = 0.02854 -0.00831 -0.00366 0.00337 AFIX 43 H007 2 0.870014 0.672827 0.608340 11.00000 -1.20000 AFIX 0 C008 1 0.659019 0.253705 0.742212 11.00000 0.03788 0.03104 = 0.02501 -0.00510 -0.00073 -0.00638 C009 1 0.448411 0.618856 0.791555 11.00000 0.02630 0.03130 = 0.03495 -0.00710 -0.00130 -0.00438 C00A 1 0.829635 0.929650 0.677246 11.00000 0.03629 0.03046 = 0.03197 -0.00557 -0.00295 -0.00402 AFIX 43 H00A 2 0.855852 1.019719 0.671174 11.00000 -1.20000 AFIX 0 C00B 1 0.658694 0.675720 0.863190 11.00000 0.03544 0.02833 = 0.02997 -0.00289 -0.00361 -0.00557 C00C 1 0.421928 0.123092 0.804260 11.00000 0.03240 0.02890 = 0.03212 -0.00146 -0.00407 -0.00248 C00D 1 0.917007 0.301266 0.673310 11.00000 0.03024 0.03122 = 0.03196 -0.00774 0.00027 -0.00306 AFIX 43 H00D 2 1.034978 0.291802 0.667449 11.00000 -1.20000 AFIX 0 C00E 1 0.757011 0.660504 0.697763 11.00000 0.03455 0.03125 = 0.03356 -0.00531 -0.00554 -0.00429 AFIX 43 H00E 2 0.736557 0.569165 0.705060 11.00000 -1.20000 AFIX 0 C00F 1 0.748800 0.867594 0.735254 11.00000 0.03139 0.03543 = 0.03049 -0.00979 -0.00256 0.00023 AFIX 43 H00F 2 0.722781 0.915725 0.767901 11.00000 -1.20000 AFIX 0 C00G 1 0.706211 0.733516 0.745015 11.00000 0.02666 0.03861 = 0.02651 -0.00314 -0.00327 -0.00381 C00H 1 0.566354 0.329152 0.693055 11.00000 0.03115 0.03900 = 0.03323 -0.00633 0.00057 -0.00459 AFIX 43 H00H 2 0.448783 0.340734 0.699547 11.00000 -1.20000 AFIX 0 C00I 1 0.915783 0.438531 0.559679 11.00000 0.03818 0.02976 = 0.02726 -0.00711 -0.00146 -0.00154 C00J 1 0.831969 0.661636 0.872496 11.00000 0.03272 0.03696 = 0.03510 -0.00743 -0.00260 -0.00523 AFIX 43 H00J 2 0.909785 0.652261 0.838140 11.00000 -1.20000 AFIX 0 C00K 1 0.661358 0.182060 0.860218 11.00000 0.03013 0.03498 = 0.02621 -0.00258 -0.00182 -0.00355 C00L 1 0.826011 0.374687 0.622612 11.00000 0.03978 0.02564 = 0.02832 -0.00680 -0.00100 -0.00415 C00M 1 1.027542 1.049965 0.553919 11.00000 0.03321 0.03876 = 0.02702 -0.01089 -0.00339 -0.00200 AFIX 43 H00M 2 1.047176 1.085043 0.589821 11.00000 -1.20000 AFIX 0 C00N 1 0.735149 0.295840 0.871743 11.00000 0.03643 0.03298 = 0.03046 -0.00253 -0.00186 -0.00253 AFIX 43 H00N 2 0.729745 0.376267 0.841570 11.00000 -1.20000 AFIX 0 C00O 1 1.083193 1.118697 0.493122 11.00000 0.03164 0.03406 = 0.03400 -0.00764 -0.00482 -0.00437 AFIX 43 H00O 2 1.139079 1.198622 0.489204 11.00000 -1.20000 AFIX 0 C00P 1 0.835935 0.242531 0.731818 11.00000 0.03504 0.03044 = 0.03037 -0.00320 -0.00651 -0.00245 AFIX 43 H00P 2 0.900045 0.194984 0.764664 11.00000 -1.20000 AFIX 0 C00Q 1 0.649406 0.387228 0.634246 11.00000 0.03888 0.03279 = 0.02918 -0.00449 -0.00544 0.00120 AFIX 43 H00Q 2 0.585329 0.435915 0.601667 11.00000 -1.20000 AFIX 0 C00R 1 0.305574 0.113733 0.857334 11.00000 0.03731 0.03746 = 0.03209 -0.00425 -0.00125 -0.00274 AFIX 43 H00R 2 0.326698 0.155169 0.891058 11.00000 -1.20000 AFIX 0 C00S 1 0.384514 0.064140 0.752899 11.00000 0.03347 0.03290 = 0.03757 -0.00547 -0.00397 -0.00046 AFIX 43 H00S 2 0.459899 0.070972 0.716356 11.00000 -1.20000 AFIX 0 C00T 1 0.827724 0.476674 0.503542 11.00000 0.03316 0.03485 = 0.03414 -0.00626 0.00011 -0.00520 AFIX 43 H00T 2 0.711542 0.462598 0.505418 11.00000 -1.20000 AFIX 0 C00U 1 0.821078 0.170273 0.973860 11.00000 0.03886 0.04630 = 0.03139 -0.00839 -0.00651 0.00045 AFIX 43 H00U 2 0.873677 0.166006 1.012053 11.00000 -1.20000 AFIX 0 C00V 1 0.374640 0.512939 0.836342 11.00000 0.03236 0.03466 = 0.03776 -0.00477 -0.00355 -0.00242 AFIX 43 H00V 2 0.425917 0.478399 0.874645 11.00000 -1.20000 AFIX 0 C00W 1 0.367815 0.669048 0.735090 11.00000 0.03464 0.04094 = 0.03833 -0.00390 -0.00441 -0.00044 AFIX 43 H00W 2 0.413236 0.741101 0.705269 11.00000 -1.20000 AFIX 0 C00X 1 0.543177 0.692263 0.914891 11.00000 0.03321 0.04480 = 0.03511 -0.00645 0.00086 -0.00511 AFIX 43 H00X 2 0.427140 0.704003 0.909095 11.00000 -1.20000 AFIX 0 C00Y 1 0.667866 0.062462 0.905612 11.00000 0.03979 0.03283 = 0.03320 -0.00262 -0.00193 -0.00548 AFIX 43 H00Y 2 0.619610 -0.013830 0.897942 11.00000 -1.20000 AFIX 0 C00Z 1 0.816919 0.289439 0.928291 11.00000 0.03693 0.03899 = 0.03819 -0.01108 -0.00488 -0.00403 AFIX 43 H00Z 2 0.868499 0.364790 0.935442 11.00000 -1.20000 AFIX 0 C010 1 0.911167 0.535137 0.445175 11.00000 0.03914 0.03535 = 0.03031 -0.00533 -0.00244 -0.00467 AFIX 43 H010 2 0.850240 0.557327 0.408369 11.00000 -1.20000 AFIX 0 C011 1 0.746568 0.057058 0.962460 11.00000 0.04334 0.03737 = 0.03283 0.00081 -0.00483 -0.00251 AFIX 43 H011 2 0.749526 -0.022750 0.993134 11.00000 -1.20000 AFIX 0 C012 1 0.158529 0.043708 0.860903 11.00000 0.03127 0.04573 = 0.04381 0.00467 0.00116 -0.00053 AFIX 43 H012 2 0.083070 0.036820 0.897428 11.00000 -1.20000 AFIX 0 C013 1 0.889593 0.661488 0.932902 11.00000 0.03826 0.04140 = 0.03886 -0.00638 -0.01034 -0.00370 AFIX 43 H013 2 1.005641 0.652074 0.938894 11.00000 -1.20000 AFIX 0 C014 1 0.235822 -0.004054 0.756535 11.00000 0.03974 0.03567 = 0.05222 -0.00811 -0.01399 -0.00250 AFIX 43 H014 2 0.211547 -0.042300 0.722129 11.00000 -1.20000 AFIX 0 C015 1 0.225948 0.459229 0.824048 11.00000 0.03602 0.03568 = 0.04977 -0.00769 0.00115 -0.00803 AFIX 43 H015 2 0.177798 0.389107 0.854318 11.00000 -1.20000 AFIX 0 C016 1 0.220050 0.612756 0.722683 11.00000 0.03540 0.05341 = 0.04268 -0.01611 -0.01108 0.00243 AFIX 43 H016 2 0.169544 0.645632 0.684055 11.00000 -1.20000 AFIX 0 C017 1 0.121987 -0.016353 0.810837 11.00000 0.03201 0.03842 = 0.05834 0.00554 -0.01105 -0.00968 AFIX 43 H017 2 0.023192 -0.064016 0.813472 11.00000 -1.20000 AFIX 0 C018 1 0.147741 0.508695 0.767098 11.00000 0.02766 0.05217 = 0.05332 -0.01996 -0.00149 -0.00668 AFIX 43 H018 2 0.047860 0.472107 0.759013 11.00000 -1.20000 AFIX 0 C019 1 0.603148 0.691037 0.975175 11.00000 0.04829 0.05700 = 0.03196 -0.01010 0.00516 -0.00793 AFIX 43 H019 2 0.526332 0.700965 1.009739 11.00000 -1.20000 AFIX 0 C01A 1 0.773913 0.675377 0.984095 11.00000 0.05109 0.05379 = 0.02853 -0.00829 -0.00530 -0.00704 AFIX 43 H01A 2 0.812253 0.674071 1.024641 11.00000 -1.20000 AFIX 0 C01B 1 0.622091 1.161707 0.510904 11.00000 0.05093 0.04941 = 0.06264 -0.01437 -0.02028 0.00928 AFIX 23 H01B 2 0.675576 1.082412 0.497840 11.00000 -1.20000 H01C 2 0.709763 1.209589 0.525523 11.00000 -1.20000 AFIX 0 HKLF 4 REM tpa_0m_a.res in P-1 REM wR2 = 0.2533, GooF = S = 1.055, Restrained GooF = 1.055 for all data REM R1 = 0.0844 for 4442 Fo > 4sig(Fo) and 0.1097 for all 6128 data REM 424 parameters refined using 0 restraints END WGHT 0.1354 1.8815 REM Highest difference peak 0.680, deepest hole -0.765, 1-sigma level 0.088 Q1 1 0.4536 1.2160 0.5590 11.00000 0.05 0.68 Q2 1 0.5214 1.3786 0.4231 11.00000 0.05 0.52 Q3 1 0.5822 1.1734 0.4614 11.00000 0.05 0.51 Q4 1 0.8583 0.3405 0.6394 11.00000 0.05 0.35 Q5 1 0.4822 0.9917 0.5993 11.00000 0.05 0.33 Q6 1 0.5421 0.4525 0.4616 11.00000 0.05 0.28 Q7 1 1.0523 0.6805 0.5448 11.00000 0.05 0.28 Q8 1 -0.0171 -0.1784 0.8358 11.00000 0.05 0.28 Q9 1 1.2453 1.1435 0.5017 11.00000 0.05 0.28 Q10 1 0.9627 0.3822 0.4922 11.00000 0.05 0.28 Q11 1 0.6496 0.4962 0.8397 11.00000 0.05 0.27 Q12 1 0.1740 -0.1158 0.8407 11.00000 0.05 0.27 Q13 1 0.2600 0.3817 0.7735 11.00000 0.05 0.27 Q14 1 0.6665 0.7168 0.6188 11.00000 0.05 0.26 Q15 1 0.6735 0.1788 0.6794 11.00000 0.05 0.26 Q16 1 0.3716 1.2967 0.5572 11.00000 0.05 0.26 Q17 1 0.2775 -0.0981 0.7803 11.00000 0.05 0.26 Q18 1 1.1326 1.2379 0.4966 11.00000 0.05 0.26 Q19 1 0.6942 0.9767 0.7564 11.00000 0.05 0.26 Q20 1 -0.0474 0.4799 0.7396 11.00000 0.05 0.25 ; _shelx_res_checksum 14145 _shelx_hkl_file ; 1 0 0 1555.68 123.11 2 0 0 446.47 35.89 3 0 0 2222.92 176.40 4 0 0 708.83 57.25 5 0 0 46.12 5.39 6 0 0 1.32 1.68 6 0 0 -4.03 4.44 7 0 0 -0.75 2.66 7 0 0 -1.57 4.12 7 0 0 -2.34 2.69 8 0 0 -1.26 3.49 8 -1 0 31.78 5.47 7 -1 0 5.32 2.81 7 -1 0 0.62 4.07 7 -1 0 7.66 3.28 6 -1 0 0.38 1.59 6 -1 0 -5.87 5.61 5 -1 0 12.95 2.80 4 -1 0 353.29 31.29 -4 1 0 405.41 31.36 3 -1 0 37.25 3.97 -3 1 0 32.34 3.53 2 -1 0 1109.03 84.63 -2 1 0 1016.75 84.33 1 -1 0 16.56 1.74 1 -1 0 12.68 1.64 -1 1 0 14.97 1.74 0 -1 0 57.61 4.88 0 1 0 58.20 4.85 -1 -1 0 9.89 1.21 1 1 0 12.23 1.22 2 1 0 71.45 6.21 3 1 0 264.13 21.70 4 1 0 22.38 3.07 5 1 0 226.56 19.46 6 1 0 23.50 6.36 6 1 0 19.84 3.67 7 1 0 164.31 18.98 7 1 0 190.17 20.81 7 1 0 164.18 16.22 8 1 0 17.48 4.27 7 -2 0 0.85 2.78 7 -2 0 -1.70 3.93 7 -2 0 9.88 4.83 6 -2 0 115.91 11.86 5 -2 0 182.39 16.15 -5 2 0 171.87 15.25 4 -2 0 9.66 1.99 -4 2 0 9.21 1.63 3 -2 0 682.55 55.03 -3 2 0 680.26 54.89 2 -2 0 5.11 1.08 2 -2 0 7.44 1.35 -2 2 0 6.81 1.19 1 -2 0 4410.03 363.77 1 -2 0 4807.75 363.74 -1 2 0 4586.66 363.81 0 -2 0 694.40 53.95 0 2 0 657.04 53.87 -1 -2 0 1768.77 137.36 1 2 0 1698.46 137.22 3 2 0 328.48 26.63 4 2 0 10.30 1.76 5 2 0 209.79 17.98 6 2 0 16.90 2.94 6 2 0 15.01 3.49 7 2 0 157.88 19.04 7 2 0 147.31 14.78 8 2 0 24.92 4.84 6 -3 0 18.54 4.81 -6 3 0 19.27 3.51 5 -3 0 361.41 31.18 5 -3 0 341.61 29.40 -5 3 0 328.07 28.75 -4 3 0 0.21 1.13 3 -3 0 321.89 27.23 -3 3 0 330.21 27.22 2 -3 0 29.63 3.84 2 -3 0 34.46 3.80 -2 3 0 36.14 4.55 1 -3 0 345.76 27.16 1 -3 0 316.62 27.30 -1 3 0 337.67 27.35 0 -3 0 2260.80 177.00 0 3 0 2200.29 176.89 -1 -3 0 439.46 35.32 1 3 0 432.52 35.12 -2 -3 0 290.13 23.78 -3 -3 0 781.44 62.52 4 3 0 226.25 18.92 5 3 0 44.23 7.28 6 3 0 -1.64 6.30 6 3 0 3.57 3.04 7 3 0 51.46 8.36 8 3 0 4.97 3.53 7 -4 0 54.99 7.18 6 -4 0 261.16 27.04 6 -4 0 208.90 22.16 6 -4 0 280.42 21.79 -6 4 0 233.32 21.29 5 -4 0 109.21 11.52 -5 4 0 101.03 10.82 -5 4 0 116.26 11.54 4 -4 0 75.57 8.55 -4 4 0 80.23 8.26 -4 4 0 77.48 9.45 3 -4 0 242.70 21.65 -3 4 0 261.29 21.40 -3 4 0 252.12 21.84 2 -4 0 43.92 5.47 2 -4 0 52.87 5.44 -2 4 0 42.81 6.99 -2 4 0 51.53 5.41 1 -4 0 1954.48 148.27 1 -4 0 1815.73 148.53 -1 4 0 1821.85 148.48 0 -4 0 95.83 8.76 0 4 0 88.09 8.45 -1 -4 0 399.25 32.25 1 4 0 384.01 31.92 -2 -4 0 4.83 1.37 -3 -4 0 810.63 65.27 -4 -4 0 93.26 8.87 6 4 0 -3.61 2.64 7 4 0 9.02 5.49 8 4 0 8.50 3.51 7 -5 0 7.35 2.52 -7 5 0 8.13 2.23 6 -5 0 149.66 18.02 6 -5 0 158.92 16.65 -6 5 0 170.22 14.82 5 -5 0 -2.02 2.70 -5 5 0 1.59 1.82 -5 5 0 1.37 2.50 4 -5 0 1.24 2.17 -4 5 0 3.37 1.76 -4 5 0 0.47 1.87 3 -5 0 19.23 4.04 3 -5 0 20.79 3.64 -3 5 0 22.42 3.97 2 -5 0 60.26 6.40 2 -5 0 55.35 6.68 -2 5 0 47.54 6.14 1 -5 0 4.35 1.47 1 -5 0 1.68 1.55 -1 5 0 2.49 1.24 0 -5 0 2814.08 220.16 0 -5 0 2821.71 221.23 0 5 0 2701.39 220.92 -1 -5 0 767.58 58.58 -1 -5 0 692.10 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60.27 10.22 -3 -4 -20 131.82 13.03 3 4 20 168.17 16.40 -4 -4 -20 -0.84 1.38 4 4 20 -0.94 3.52 -5 -4 -20 39.06 4.85 -6 -4 -20 20.81 3.63 4 -5 -20 38.50 6.63 3 -5 -20 0.62 3.14 2 -5 -20 9.43 4.70 -2 5 20 5.41 7.67 1 -5 -20 64.89 11.60 -1 5 20 56.75 9.96 0 -5 -20 39.66 8.25 0 5 20 31.00 7.50 1 5 20 -2.28 4.66 2 5 20 9.25 4.63 -3 -5 -20 83.40 9.07 3 5 20 106.67 12.69 -4 -5 -20 3.97 1.55 -5 -5 -20 -1.32 1.51 4 -6 -20 -0.52 2.55 3 -6 -20 6.60 3.17 2 -6 -20 14.64 6.78 -2 6 20 17.94 8.52 1 -6 -20 -6.40 4.62 -1 6 20 -1.53 5.79 0 -6 -20 -1.83 6.25 0 6 20 3.38 5.14 1 6 20 21.38 6.19 2 6 20 236.02 23.73 -3 -6 -20 4.11 2.21 3 6 20 9.22 4.25 -4 -6 -20 38.10 5.40 -5 -6 -20 34.76 4.96 4 -7 -20 9.88 3.82 2 -7 -20 -0.18 3.84 1 -7 -20 -0.75 4.54 0 -7 -20 95.11 16.11 0 7 20 110.68 14.09 -1 -7 -20 -1.29 7.94 1 7 20 -1.43 4.34 2 7 20 18.31 4.86 -3 -7 -20 31.48 5.25 3 7 20 30.20 5.57 -4 -7 -20 3.19 2.02 4 7 20 4.91 3.62 3 -8 -20 2.42 2.50 2 -8 -20 5.28 3.22 1 -8 -20 124.27 14.63 0 8 20 -2.85 3.80 1 8 20 224.41 26.21 2 8 20 1.25 3.84 3 8 20 0.70 3.35 1 -9 -20 -4.93 4.73 0 9 20 1.04 3.80 -1 -9 -20 -1.76 7.18 1 9 20 2.36 3.64 2 9 20 -0.03 3.19 3 9 20 0.65 2.85 1 5 -21 0.96 1.33 0 5 -21 27.55 4.09 0 -5 21 21.50 3.98 -1 5 -21 0.54 1.62 -2 5 -21 -4.85 3.03 2 -5 21 -1.70 1.39 2 4 -21 11.69 2.20 1 4 -21 41.17 4.98 0 4 -21 -0.33 1.76 -1 4 -21 33.14 4.85 1 -4 21 31.08 4.82 2 -4 21 21.03 3.57 2 3 -21 -0.55 1.73 1 3 -21 9.53 2.37 0 3 -21 58.37 8.84 -1 3 -21 34.25 5.68 1 -3 21 32.38 5.13 2 -3 21 68.98 7.36 4 -3 21 9.68 1.87 3 2 -21 5.48 2.19 2 2 -21 8.01 2.48 1 2 -21 2.31 2.21 0 2 -21 24.53 4.54 1 -2 21 12.96 2.96 3 -2 21 73.39 7.64 4 -2 21 1.04 1.47 3 1 -21 0.14 2.18 -3 -1 21 0.05 2.43 2 1 -21 4.22 2.43 1 1 -21 140.65 13.26 -1 -1 21 117.83 13.79 0 1 -21 402.65 33.43 0 -1 21 372.02 33.30 -1 1 -21 6.31 3.04 1 -1 21 3.35 2.41 2 -1 21 4.49 1.98 3 -1 21 24.43 4.46 -4 1 -21 9.43 2.00 4 -1 21 8.51 2.15 4 0 -21 4.34 3.79 3 0 -21 0.23 2.33 -3 0 21 -0.11 2.43 2 0 -21 13.99 3.23 1 0 -21 43.24 6.83 0 0 -21 11.41 3.31 0 0 21 10.20 3.31 -1 0 -21 -1.18 2.90 1 0 21 1.48 2.48 2 0 21 6.67 2.48 3 0 21 3.35 1.92 -4 0 -21 10.24 1.92 4 0 21 9.04 2.28 -5 0 -21 40.05 4.69 5 0 21 48.20 6.39 4 -1 -21 77.28 8.68 -4 1 21 87.11 8.64 3 -1 -21 50.34 7.06 -3 1 21 51.31 7.02 2 -1 -21 37.36 6.46 1 -1 -21 126.19 13.41 0 -1 -21 74.42 9.85 0 1 21 67.75 9.30 -1 -1 -21 -0.83 3.84 1 1 21 -3.34 2.58 2 1 21 91.32 10.02 3 1 21 84.35 9.20 -4 -1 -21 36.75 4.33 4 1 21 25.62 5.00 -5 -1 -21 8.91 1.89 5 1 21 9.84 3.32 4 -2 -21 58.87 7.17 -4 2 21 49.34 7.01 3 -2 -21 5.22 2.76 -3 2 21 0.72 2.61 2 -2 -21 23.38 4.92 1 -2 -21 2.54 3.06 -1 2 21 -8.53 5.53 0 -2 -21 186.10 18.08 0 2 21 166.46 17.08 1 2 21 37.80 6.75 2 2 21 364.00 31.62 3 2 21 41.00 6.27 -4 -2 -21 42.29 5.16 4 2 21 48.41 7.29 -5 -2 -21 1.23 1.23 -6 -2 -21 67.63 6.62 4 -3 -21 -2.71 2.53 -4 3 21 1.41 3.07 3 -3 -21 -2.23 2.71 -3 3 21 -0.87 2.78 2 -3 -21 55.45 8.37 1 -3 -21 30.33 5.91 -1 3 21 39.65 7.52 0 -3 -21 -0.14 3.78 0 3 21 -3.56 4.48 1 3 21 183.62 19.22 2 3 21 4.22 3.52 -3 -3 -21 11.71 2.33 3 3 21 12.78 3.84 -4 -3 -21 -0.03 1.48 4 3 21 -0.65 2.88 -5 -3 -21 1.72 1.39 4 -4 -21 -2.73 2.47 3 -4 -21 2.01 3.07 2 -4 -21 48.04 8.27 1 -4 -21 3.82 3.64 -1 4 21 0.74 6.00 0 -4 -21 210.51 22.01 0 4 21 229.98 22.77 -1 -4 -21 2.62 5.56 1 4 21 4.79 4.38 2 4 21 14.78 4.77 -3 -4 -21 4.70 2.05 3 4 21 11.99 4.22 -4 -4 -21 8.68 2.06 -5 -4 -21 124.42 12.25 3 -5 -21 -0.59 2.99 2 -5 -21 -1.13 3.21 1 -5 -21 87.51 11.92 -1 5 21 86.77 13.92 0 -5 -21 17.60 5.52 0 5 21 11.48 5.60 1 5 21 28.56 6.05 2 5 21 93.82 12.30 -3 -5 -21 5.88 2.39 3 5 21 7.51 3.79 -4 -5 -21 2.94 1.81 -5 -5 -21 24.91 3.98 3 -6 -21 4.42 2.87 2 -6 -21 -0.03 3.35 1 -6 -21 1.38 4.01 -1 6 21 1.04 4.85 0 6 21 9.19 4.76 2 6 21 -1.55 3.51 -3 -6 -21 1.39 2.04 3 6 21 -0.15 3.34 -4 -6 -21 60.24 7.23 4 6 21 67.62 8.29 3 -7 -21 1.53 2.48 2 -7 -21 102.41 11.63 1 -7 -21 10.49 4.31 -1 -7 -21 -2.68 8.56 1 7 21 -0.63 3.49 2 7 21 139.11 15.45 -3 -7 -21 4.91 2.54 3 7 21 9.55 3.67 -4 -7 -21 3.84 2.66 2 -8 -21 7.67 2.97 -2 8 21 11.91 5.46 1 -8 -21 4.08 3.74 -1 8 21 6.70 4.36 0 8 21 2.73 3.77 1 8 21 9.51 4.01 2 8 21 13.40 3.97 3 8 21 -0.34 2.79 -1 9 21 19.34 3.97 0 -9 -21 -8.22 4.33 0 9 21 -6.81 3.55 2 9 21 35.01 5.73 1 4 -22 1.00 1.85 0 4 -22 -1.38 1.53 0 -4 22 -2.55 2.51 -1 4 -22 2.10 1.79 2 -4 22 37.63 4.46 2 3 -22 -0.63 1.55 1 3 -22 -2.58 1.66 -1 -3 22 -2.16 4.03 0 3 -22 -0.34 1.55 1 -3 22 0.35 1.77 2 -3 22 77.42 7.73 3 -3 22 30.18 3.93 2 2 -22 88.98 8.88 1 2 -22 12.74 2.93 0 2 -22 0.77 2.21 1 -2 22 59.60 7.14 2 -2 22 5.61 1.96 3 -2 22 3.52 2.73 4 -2 22 14.30 2.24 3 1 -22 3.51 2.13 2 1 -22 75.32 8.26 1 1 -22 38.56 5.92 0 1 -22 46.87 6.43 0 -1 22 35.52 7.16 1 -1 22 123.70 12.29 3 -1 22 33.22 4.66 4 -1 22 54.88 5.87 3 0 -22 13.69 2.97 2 0 -22 70.77 8.20 0 0 -22 -1.63 2.14 -1 0 -22 206.79 18.58 1 0 22 178.61 17.65 2 0 22 24.50 4.84 -3 0 -22 -3.34 7.98 4 0 22 8.96 2.33 3 -1 -22 3.08 2.32 2 -1 -22 116.32 12.09 0 -1 -22 71.69 8.88 0 1 22 50.19 8.25 -1 -1 -22 1.32 3.36 1 1 22 -0.28 2.38 -2 -1 -22 2.45 5.12 2 1 22 2.80 2.45 3 1 22 1.10 2.17 -4 -1 -22 11.69 2.67 4 1 22 14.91 3.27 3 -2 -22 18.94 3.79 2 -2 -22 3.02 2.69 1 -2 -22 4.77 3.06 0 -2 -22 70.16 9.53 -1 -2 -22 77.12 10.97 -2 -2 -22 3.40 3.92 -3 -2 -22 35.84 5.50 3 2 22 49.51 7.20 -4 -2 -22 -0.86 1.87 4 2 22 -1.45 3.02 4 -3 -22 -3.09 2.96 3 -3 -22 6.36 2.75 2 -3 -22 5.04 2.98 1 -3 -22 45.45 7.99 -1 3 22 32.28 9.73 0 -3 -22 3.04 3.61 0 3 22 -0.99 4.30 -1 -3 -22 42.61 7.52 1 3 22 56.00 9.13 2 3 22 2.33 3.36 -3 -3 -22 -1.11 1.96 3 3 22 -1.10 2.97 -4 -3 -22 5.95 1.83 3 -4 -22 156.14 14.96 2 -4 -22 40.23 7.05 1 -4 -22 -1.74 3.19 0 -4 -22 55.72 9.86 0 4 22 63.55 10.35 1 4 22 67.09 9.98 2 4 22 98.66 11.78 -3 -4 -22 162.55 16.16 3 4 22 224.57 18.58 -4 -4 -22 -0.46 1.85 4 4 22 0.35 2.82 3 -5 -22 18.35 3.61 2 -5 -22 3.24 2.97 1 -5 -22 17.38 4.82 0 5 22 81.54 11.78 2 5 22 78.97 10.23 -3 -5 -22 -2.49 4.02 3 5 22 -3.08 3.12 -4 -5 -22 1.77 1.89 4 5 22 5.97 4.26 3 -6 -22 11.11 2.91 2 -6 -22 3.35 2.90 1 -6 -22 -5.21 3.42 0 6 22 4.91 6.03 2 6 22 0.68 3.10 3 6 22 -2.23 2.82 2 -7 -22 6.75 3.04 -2 7 22 10.37 5.88 1 -7 -22 12.91 4.01 -1 7 22 19.11 5.19 0 -7 -22 70.19 10.90 0 7 22 81.91 10.35 1 7 22 22.81 4.96 2 7 22 2.94 3.05 3 7 22 21.18 3.82 1 -8 -22 -1.80 2.91 0 8 22 -2.18 3.10 -1 -8 -22 14.06 6.98 1 8 22 18.10 3.81 2 8 22 13.04 3.36 1 3 -23 52.52 5.94 0 3 -23 -0.91 1.80 1 -3 23 -0.57 1.72 2 -3 23 3.96 1.65 2 2 -23 29.90 4.33 1 2 -23 12.07 2.52 0 2 -23 1.73 2.04 -1 2 -23 7.07 2.89 1 -2 23 6.12 2.15 2 -2 23 148.96 13.28 3 -2 23 6.30 1.67 2 1 -23 7.99 2.35 1 1 -23 0.21 2.01 0 1 -23 9.17 2.90 1 -1 23 6.74 2.43 3 -1 23 107.29 10.68 3 0 -23 57.85 7.34 2 0 -23 37.09 5.57 1 0 -23 14.16 3.01 1 0 23 12.80 3.45 -2 0 -23 9.79 4.84 2 0 23 12.04 3.26 3 0 23 0.37 1.71 4 0 23 85.27 8.64 3 -1 -23 9.50 2.58 0 -1 -23 35.66 6.42 1 1 23 -3.18 2.28 2 1 23 26.66 4.91 4 1 23 2.49 2.36 3 -2 -23 58.70 6.91 0 -2 -23 24.14 4.53 1 2 23 100.42 11.89 2 2 23 37.59 6.86 3 2 23 -0.33 2.83 4 2 23 -1.90 2.40 3 -3 -23 17.09 3.20 1 -3 -23 5.50 2.93 0 -3 -23 17.79 4.42 0 3 23 23.35 5.45 1 3 23 0.26 3.24 2 3 23 1.89 3.03 3 3 23 36.70 6.48 4 3 23 3.59 2.58 3 -4 -23 -2.74 2.21 1 -4 -23 25.22 4.84 0 -4 -23 15.52 6.32 0 4 23 10.11 5.00 2 4 23 84.88 10.17 3 4 23 93.05 10.26 4 4 23 47.44 6.41 3 -5 -23 1.01 2.23 2 -5 -23 -1.10 2.52 1 -5 -23 42.13 7.46 -1 5 23 36.26 9.99 0 5 23 -5.40 3.65 1 5 23 147.92 17.07 3 5 23 17.04 3.61 4 5 23 52.83 7.59 2 -6 -23 10.70 2.92 -2 6 23 15.59 7.90 1 -6 -23 1.09 3.23 -1 6 23 3.26 6.03 0 -6 -23 -3.99 4.07 0 6 23 4.98 3.77 2 6 23 117.61 12.21 3 6 23 -1.48 2.55 1 -7 -23 -2.23 3.35 0 -7 -23 10.53 5.23 0 7 23 17.58 3.77 -1 -7 -23 -1.33 5.64 1 7 23 6.67 3.19 2 7 23 9.83 3.14 3 7 23 3.95 3.93 0 8 23 14.98 3.45 1 8 23 4.95 2.93 1 2 -24 70.31 7.05 0 2 -24 0.71 2.06 1 -2 24 1.69 1.88 -2 2 -24 3.19 3.51 2 -2 24 -0.14 1.54 2 1 -24 28.82 4.18 1 1 -24 1.16 1.80 -1 -1 24 -12.50 7.22 0 1 -24 11.90 2.88 -1 1 -24 11.80 2.99 1 -1 24 13.10 2.91 2 -1 24 1.11 1.62 2 0 -24 38.84 5.26 1 0 -24 3.56 2.19 0 0 -24 3.56 2.35 -1 0 -24 12.55 3.45 1 0 24 9.17 2.55 2 0 24 2.86 1.96 3 0 24 35.35 5.42 2 -1 -24 2.15 2.11 1 -1 -24 17.35 3.87 0 -1 -24 -2.19 2.67 -1 -1 -24 -0.17 3.78 1 1 24 10.73 3.49 2 1 24 110.66 11.59 3 1 24 65.08 7.70 2 -2 -24 -0.80 2.42 0 -2 -24 43.74 7.01 1 2 24 18.10 4.03 2 2 24 44.95 7.06 3 2 24 140.52 13.50 2 -3 -24 6.00 2.43 1 -3 -24 0.51 2.48 0 -3 -24 -0.73 2.90 0 3 24 -2.56 3.88 1 3 24 -1.83 2.65 3 3 24 1.36 2.40 4 3 24 28.71 4.83 2 -4 -24 71.18 7.98 1 -4 -24 52.13 7.29 0 4 24 0.78 3.38 1 4 24 6.30 3.13 3 4 24 18.68 3.35 1 -5 -24 10.83 3.18 0 -5 -24 5.78 3.32 0 5 24 6.74 3.50 1 5 24 21.61 4.09 3 5 24 0.27 2.42 1 -6 -24 42.64 6.48 0 6 24 -2.94 2.87 -1 -6 -24 2.43 6.18 2 6 24 7.62 2.90 3 6 24 11.10 3.96 0 7 24 53.99 7.32 1 7 24 5.59 2.75 2 7 24 8.75 2.72 0 1 -25 7.45 2.29 -1 1 -25 0.22 2.53 1 -1 25 1.91 2.62 1 0 -25 15.24 2.75 0 0 -25 -4.46 2.58 1 0 25 4.65 3.16 -2 0 -25 79.47 12.41 2 0 25 88.89 9.86 1 -1 -25 0.48 2.02 0 -1 -25 37.50 5.76 1 1 25 70.15 8.62 -2 -1 -25 0.46 5.79 3 1 25 8.13 2.32 2 -2 -25 -1.22 1.86 1 -2 -25 -0.61 2.12 -1 2 25 10.62 5.69 0 -2 -25 0.91 2.60 0 2 25 -3.13 3.86 1 2 25 0.53 2.93 2 2 25 53.84 6.96 3 2 25 107.03 11.00 1 -3 -25 4.54 2.36 0 -3 -25 21.32 3.80 0 3 25 18.34 4.28 1 3 25 7.43 2.83 -2 -3 -25 16.52 8.65 2 3 25 10.45 3.24 3 3 25 -1.11 3.12 1 -4 -25 -0.63 2.24 -1 4 25 -5.11 5.70 0 -4 -25 43.26 6.86 0 4 25 40.01 7.43 1 4 25 39.08 6.24 2 4 25 16.51 3.30 3 4 25 -0.82 2.39 1 -5 -25 -1.65 2.35 0 5 25 22.10 4.12 -1 -5 -25 -2.46 3.88 1 5 25 4.64 2.80 2 5 25 -2.76 2.31 1 6 25 55.46 6.85 0 -2 -26 10.99 2.91 0 2 26 13.66 3.52 -1 -2 -26 65.53 10.02 1 2 26 69.90 7.95 0 -3 -26 42.31 6.26 0 3 26 49.49 7.15 1 3 26 8.72 3.01 0 0 0 0.00 0.00 _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_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.3286 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.54188 7.890 10.167 21.167 78.201 85.349 86.914 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 41356 _olex2_submission_special_instructions 'No special instructions were received' 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 Cl00 Cl 0.53248(15) 1.26569(12) 0.44395(5) 0.0670(4) Uani 1 1 d . . . . . Cl1 Cl 0.46973(18) 1.11230(15) 0.57462(6) 0.0787(4) Uani 1 1 d . . . . . N003 N 0.5772(3) 0.1903(3) 0.80191(12) 0.0334(6) Uani 1 1 d . . . . . N004 N 0.6039(4) 0.6735(3) 0.80116(12) 0.0353(6) Uani 1 1 d . . . . . C005 C 0.8729(4) 0.8594(3) 0.62739(14) 0.0291(6) Uani 1 1 d . . . . . C006 C 0.9428(4) 0.9296(3) 0.56314(15) 0.0291(6) Uani 1 1 d . . . . . C007 C 0.8380(4) 0.7229(3) 0.63977(15) 0.0311(7) Uani 1 1 d . . . . . H007 H 0.870014 0.672827 0.608340 0.037 Uiso 1 1 calc R . . . . C008 C 0.6590(4) 0.2537(3) 0.74221(14) 0.0313(7) Uani 1 1 d . . . . . C009 C 0.4484(4) 0.6189(3) 0.79155(15) 0.0307(7) Uani 1 1 d . . . . . C00A C 0.8296(4) 0.9297(3) 0.67725(15) 0.0329(7) Uani 1 1 d . . . . . H00A H 0.855852 1.019719 0.671174 0.039 Uiso 1 1 calc R . . . . C00B C 0.6587(4) 0.6757(3) 0.86319(15) 0.0314(7) Uani 1 1 d . . . . . C00C C 0.4219(4) 0.1231(3) 0.80426(15) 0.0317(7) Uani 1 1 d . . . . . C00D C 0.9170(4) 0.3013(3) 0.67331(15) 0.0310(7) Uani 1 1 d . . . . . H00D H 1.034978 0.291802 0.667449 0.037 Uiso 1 1 calc R . . . . C00E C 0.7570(4) 0.6605(3) 0.69776(15) 0.0330(7) Uani 1 1 d . . . . . H00E H 0.736557 0.569165 0.705060 0.040 Uiso 1 1 calc R . . . . C00F C 0.7488(4) 0.8676(3) 0.73525(15) 0.0320(7) Uani 1 1 d . . . . . H00F H 0.722781 0.915725 0.767901 0.038 Uiso 1 1 calc R . . . . C00G C 0.7062(4) 0.7335(3) 0.74501(14) 0.0309(7) Uani 1 1 d . . . . . C00H C 0.5664(4) 0.3292(3) 0.69305(15) 0.0346(7) Uani 1 1 d . . . . . H00H H 0.448783 0.340734 0.699547 0.042 Uiso 1 1 calc R . . . . C00I C 0.9158(4) 0.4385(3) 0.55968(15) 0.0316(7) Uani 1 1 d . . . . . C00J C 0.8320(4) 0.6616(3) 0.87250(16) 0.0348(7) Uani 1 1 d . . . . . H00J H 0.909785 0.652261 0.838140 0.042 Uiso 1 1 calc R . . . . C00K C 0.6614(4) 0.1821(3) 0.86022(14) 0.0309(7) Uani 1 1 d . . . . . C00L C 0.8260(4) 0.3747(3) 0.62261(15) 0.0310(7) Uani 1 1 d . . . . . C00M C 1.0275(4) 1.0500(3) 0.55392(15) 0.0323(7) Uani 1 1 d . . . . . H00M H 1.047176 1.085043 0.589821 0.039 Uiso 1 1 calc R . . . . C00N C 0.7351(4) 0.2958(3) 0.87174(15) 0.0338(7) Uani 1 1 d . . . . . H00N H 0.729745 0.376267 0.841570 0.041 Uiso 1 1 calc R . . . . C00O C 1.0832(4) 1.1187(3) 0.49312(15) 0.0329(7) Uani 1 1 d . . . . . H00O H 1.139079 1.198622 0.489204 0.039 Uiso 1 1 calc R . . . . C00P C 0.8359(4) 0.2425(3) 0.73182(15) 0.0321(7) Uani 1 1 d . . . . . H00P H 0.900045 0.194984 0.764664 0.039 Uiso 1 1 calc R . . . . C00Q C 0.6494(4) 0.3872(3) 0.63425(15) 0.0338(7) Uani 1 1 d . . . . . H00Q H 0.585329 0.435915 0.601667 0.041 Uiso 1 1 calc R . . . . C00R C 0.3056(4) 0.1137(3) 0.85733(16) 0.0360(7) Uani 1 1 d . . . . . H00R H 0.326698 0.155169 0.891058 0.043 Uiso 1 1 calc R . . . . C00S C 0.3845(4) 0.0641(3) 0.75290(16) 0.0348(7) Uani 1 1 d . . . . . H00S H 0.459899 0.070972 0.716356 0.042 Uiso 1 1 calc R . . . . C00T C 0.8277(4) 0.4767(3) 0.50354(16) 0.0341(7) Uani 1 1 d . . . . . H00T H 0.711542 0.462598 0.505418 0.041 Uiso 1 1 calc R . . . . C00U C 0.8211(4) 0.1703(3) 0.97386(16) 0.0386(8) Uani 1 1 d . . . . . H00U H 0.873677 0.166006 1.012053 0.046 Uiso 1 1 calc R . . . . C00V C 0.3746(4) 0.5129(3) 0.83634(16) 0.0352(7) Uani 1 1 d . . . . . H00V H 0.425917 0.478399 0.874645 0.042 Uiso 1 1 calc R . . . . C00W C 0.3678(4) 0.6690(3) 0.73509(17) 0.0385(8) Uani 1 1 d . . . . . H00W H 0.413236 0.741101 0.705269 0.046 Uiso 1 1 calc R . . . . C00X C 0.5432(4) 0.6923(3) 0.91489(16) 0.0380(7) Uani 1 1 d . . . . . H00X H 0.427140 0.704003 0.909095 0.046 Uiso 1 1 calc R . . . . C00Y C 0.6679(4) 0.0625(3) 0.90561(16) 0.0357(7) Uani 1 1 d . . . . . H00Y H 0.619610 -0.013830 0.897942 0.043 Uiso 1 1 calc R . . . . C00Z C 0.8169(4) 0.2894(3) 0.92829(16) 0.0374(7) Uani 1 1 d . . . . . H00Z H 0.868499 0.364790 0.935442 0.045 Uiso 1 1 calc R . . . . C010 C 0.9112(4) 0.5351(3) 0.44518(16) 0.0350(7) Uani 1 1 d . . . . . H010 H 0.850240 0.557327 0.408369 0.042 Uiso 1 1 calc R . . . . C011 C 0.7466(5) 0.0571(3) 0.96246(16) 0.0388(8) Uani 1 1 d . . . . . H011 H 0.749526 -0.022750 0.993134 0.047 Uiso 1 1 calc R . . . . C012 C 0.1585(4) 0.0437(4) 0.86090(18) 0.0425(8) Uani 1 1 d . . . . . H012 H 0.083070 0.036820 0.897428 0.051 Uiso 1 1 calc R . . . . C013 C 0.8896(5) 0.6615(3) 0.93290(17) 0.0393(8) Uani 1 1 d . . . . . H013 H 1.005641 0.652074 0.938894 0.047 Uiso 1 1 calc R . . . . C014 C 0.2358(5) -0.0041(3) 0.75654(19) 0.0420(8) Uani 1 1 d . . . . . H014 H 0.211547 -0.042300 0.722129 0.050 Uiso 1 1 calc R . . . . C015 C 0.2259(5) 0.4592(3) 0.82405(18) 0.0406(8) Uani 1 1 d . . . . . H015 H 0.177798 0.389107 0.854318 0.049 Uiso 1 1 calc R . . . . C016 C 0.2200(5) 0.6128(4) 0.72268(18) 0.0426(8) Uani 1 1 d . . . . . H016 H 0.169544 0.645632 0.684055 0.051 Uiso 1 1 calc R . . . . C017 C 0.1220(5) -0.0164(3) 0.81084(19) 0.0444(9) Uani 1 1 d . . . . . H017 H 0.023192 -0.064016 0.813472 0.053 Uiso 1 1 calc R . . . . C018 C 0.1477(4) 0.5087(4) 0.76710(19) 0.0429(8) Uani 1 1 d . . . . . H018 H 0.047860 0.472107 0.759013 0.052 Uiso 1 1 calc R . . . . C019 C 0.6031(5) 0.6910(4) 0.97518(17) 0.0458(9) Uani 1 1 d . . . . . H019 H 0.526332 0.700965 1.009739 0.055 Uiso 1 1 calc R . . . . C01A C 0.7739(5) 0.6754(4) 0.98410(17) 0.0442(9) Uani 1 1 d . . . . . H01A H 0.812253 0.674071 1.024641 0.053 Uiso 1 1 calc R . . . . C01B C 0.6221(5) 1.1617(4) 0.5109(2) 0.0534(10) Uani 1 1 d . . . . . H01B H 0.675576 1.082412 0.497840 0.064 Uiso 1 1 calc R . . . . H01C H 0.709763 1.209589 0.525523 0.064 Uiso 1 1 calc R . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl00 0.0664(8) 0.0707(7) 0.0609(7) 0.0010(5) -0.0231(5) -0.0034(5) Cl1 0.0798(9) 0.1082(10) 0.0501(7) -0.0110(6) -0.0140(6) -0.0280(7) N003 0.0323(15) 0.0395(14) 0.0274(13) -0.0023(11) -0.0036(11) -0.0098(11) N004 0.0326(15) 0.0454(15) 0.0279(14) -0.0047(11) -0.0026(11) -0.0121(12) C005 0.0272(15) 0.0321(15) 0.0282(15) -0.0062(12) -0.0036(12) 0.0000(12) C006 0.0280(15) 0.0284(14) 0.0307(16) -0.0057(12) -0.0031(12) 0.0011(11) C007 0.0319(17) 0.0336(15) 0.0285(15) -0.0083(12) -0.0037(12) 0.0034(12) C008 0.0379(18) 0.0310(15) 0.0250(15) -0.0051(12) -0.0007(12) -0.0064(12) C009 0.0263(16) 0.0313(15) 0.0349(16) -0.0071(12) -0.0013(12) -0.0044(12) C00A 0.0363(18) 0.0305(15) 0.0320(16) -0.0056(12) -0.0029(13) -0.0040(12) C00B 0.0354(17) 0.0283(14) 0.0300(16) -0.0029(12) -0.0036(12) -0.0056(12) C00C 0.0324(17) 0.0289(15) 0.0321(16) -0.0015(12) -0.0041(12) -0.0025(12) C00D 0.0302(16) 0.0312(15) 0.0320(16) -0.0077(12) 0.0003(12) -0.0031(12) C00E 0.0346(17) 0.0312(15) 0.0336(16) -0.0053(13) -0.0055(13) -0.0043(12) C00F 0.0314(17) 0.0354(16) 0.0305(16) -0.0098(13) -0.0026(12) 0.0002(12) C00G 0.0267(16) 0.0386(16) 0.0265(15) -0.0031(12) -0.0033(12) -0.0038(12) C00H 0.0311(17) 0.0390(17) 0.0332(17) -0.0063(13) 0.0006(13) -0.0046(13) C00I 0.0382(18) 0.0298(15) 0.0273(15) -0.0071(12) -0.0015(12) -0.0015(12) C00J 0.0327(17) 0.0370(16) 0.0351(17) -0.0074(13) -0.0026(13) -0.0052(13) C00K 0.0301(16) 0.0350(16) 0.0262(15) -0.0026(12) -0.0018(12) -0.0035(12) C00L 0.0398(18) 0.0256(14) 0.0283(16) -0.0068(12) -0.0010(13) -0.0041(12) C00M 0.0332(17) 0.0388(16) 0.0270(15) -0.0109(13) -0.0034(12) -0.0020(13) C00N 0.0364(17) 0.0330(16) 0.0305(16) -0.0025(12) -0.0019(13) -0.0025(13) C00O 0.0316(17) 0.0341(15) 0.0340(16) -0.0076(13) -0.0048(13) -0.0044(12) C00P 0.0350(17) 0.0304(15) 0.0304(16) -0.0032(12) -0.0065(13) -0.0024(12) C00Q 0.0389(18) 0.0328(15) 0.0292(16) -0.0045(13) -0.0054(13) 0.0012(13) C00R 0.0373(18) 0.0375(17) 0.0321(17) -0.0043(13) -0.0013(13) -0.0027(13) C00S 0.0335(17) 0.0329(16) 0.0376(17) -0.0055(13) -0.0040(13) -0.0005(12) C00T 0.0332(17) 0.0348(16) 0.0341(17) -0.0063(13) 0.0001(13) -0.0052(13) C00U 0.0389(19) 0.0463(19) 0.0314(17) -0.0084(14) -0.0065(14) 0.0005(14) C00V 0.0324(17) 0.0347(16) 0.0378(18) -0.0048(13) -0.0036(13) -0.0024(13) C00W 0.0346(18) 0.0409(18) 0.0383(18) -0.0039(14) -0.0044(14) -0.0004(14) C00X 0.0332(18) 0.0448(18) 0.0351(17) -0.0065(14) 0.0009(13) -0.0051(14) C00Y 0.0398(18) 0.0328(16) 0.0332(17) -0.0026(13) -0.0019(13) -0.0055(13) C00Z 0.0369(18) 0.0390(17) 0.0382(18) -0.0111(14) -0.0049(14) -0.0040(13) C010 0.0391(18) 0.0354(16) 0.0303(16) -0.0053(13) -0.0024(13) -0.0047(13) C011 0.043(2) 0.0374(17) 0.0328(17) 0.0008(13) -0.0048(14) -0.0025(14) C012 0.0313(18) 0.0457(19) 0.0438(19) 0.0047(15) 0.0012(14) -0.0005(14) C013 0.0383(19) 0.0414(18) 0.0389(18) -0.0064(14) -0.0103(14) -0.0037(14) C014 0.040(2) 0.0357(17) 0.052(2) -0.0081(15) -0.0140(16) -0.0025(14) C015 0.0360(19) 0.0357(17) 0.050(2) -0.0077(15) 0.0012(15) -0.0080(14) C016 0.0354(19) 0.053(2) 0.0427(19) -0.0161(16) -0.0111(15) 0.0024(15) C017 0.0320(18) 0.0384(18) 0.058(2) 0.0055(16) -0.0111(16) -0.0097(14) C018 0.0277(18) 0.052(2) 0.053(2) -0.0200(17) -0.0015(15) -0.0067(14) C019 0.048(2) 0.057(2) 0.0320(18) -0.0101(16) 0.0052(15) -0.0079(17) C01A 0.051(2) 0.054(2) 0.0285(17) -0.0083(15) -0.0053(15) -0.0070(17) C01B 0.051(2) 0.049(2) 0.063(3) -0.0144(19) -0.0203(19) 0.0093(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C008 N003 C00C 121.2(3) . . ? C008 N003 C00K 119.1(3) . . ? C00C N003 C00K 119.4(3) . . ? C009 N004 C00B 123.4(3) . . ? C009 N004 C00G 117.5(2) . . ? C00B N004 C00G 119.0(3) . . ? C007 C005 C006 121.6(3) . . ? C007 C005 C00A 117.3(3) . . ? C00A C005 C006 121.0(3) . . ? C00M C006 C005 122.7(3) . . ? C00M C006 C00O 116.4(3) . 2_776 ? C00O C006 C005 120.8(3) 2_776 . ? C00E C007 C005 121.5(3) . . ? C00H C008 N003 121.3(3) . . ? C00H C008 C00P 118.5(3) . . ? C00P C008 N003 120.2(3) . . ? C00V C009 N004 122.2(3) . . ? C00W C009 N004 119.4(3) . . ? C00W C009 C00V 118.4(3) . . ? C00F C00A C005 121.3(3) . . ? C00J C00B N004 118.9(3) . . ? C00J C00B C00X 119.3(3) . . ? C00X C00B N004 121.8(3) . . ? C00R C00C N003 120.8(3) . . ? C00R C00C C00S 118.6(3) . . ? C00S C00C N003 120.6(3) . . ? C00P C00D C00L 121.7(3) . . ? C007 C00E C00G 120.3(3) . . ? C00A C00F C00G 120.3(3) . . ? C00E C00G N004 120.2(3) . . ? C00E C00G C00F 119.1(3) . . ? C00F C00G N004 120.7(3) . . ? C00Q C00H C008 120.1(3) . . ? C00T C00I C00L 121.0(3) . . ? C010 C00I C00L 121.6(3) 2_766 . ? C010 C00I C00T 117.4(3) 2_766 . ? C00B C00J C013 120.4(3) . . ? C00N C00K N003 119.6(3) . . ? C00Y C00K N003 120.6(3) . . ? C00Y C00K C00N 119.8(3) . . ? C00D C00L C00I 121.0(3) . . ? C00Q C00L C00D 116.8(3) . . ? C00Q C00L C00I 122.1(3) . . ? C00O C00M C006 122.1(3) . . ? C00Z C00N C00K 120.2(3) . . ? C00M C00O C006 121.5(3) . 2_776 ? C00D C00P C008 120.8(3) . . ? C00H C00Q C00L 122.1(3) . . ? C012 C00R C00C 120.9(3) . . ? C014 C00S C00C 120.1(3) . . ? C010 C00T C00I 121.0(3) . . ? C00Z C00U C011 120.0(3) . . ? C015 C00V C009 120.4(3) . . ? C009 C00W C016 120.7(3) . . ? C019 C00X C00B 119.5(3) . . ? C011 C00Y C00K 119.8(3) . . ? C00U C00Z C00N 119.7(3) . . ? C00T C010 C00I 121.6(3) . 2_766 ? C00Y C011 C00U 120.4(3) . . ? C00R C012 C017 120.8(3) . . ? C01A C013 C00J 119.9(3) . . ? C00S C014 C017 121.0(3) . . ? C00V C015 C018 120.8(3) . . ? C018 C016 C00W 120.6(3) . . ? C012 C017 C014 118.7(3) . . ? C016 C018 C015 119.1(3) . . ? C01A C019 C00X 120.7(3) . . ? C019 C01A C013 120.2(3) . . ? Cl1 C01B Cl00 112.0(2) . . ? 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 Cl00 C01B 1.758(4) . ? Cl1 C01B 1.743(5) . ? N003 C008 1.417(4) . ? N003 C00C 1.424(4) . ? N003 C00K 1.433(4) . ? N004 C009 1.417(4) . ? N004 C00B 1.420(4) . ? N004 C00G 1.427(4) . ? C005 C006 1.479(4) . ? C005 C007 1.396(4) . ? C005 C00A 1.402(5) . ? C006 C00M 1.396(4) . ? C006 C00O 1.411(4) 2_776 ? C007 C00E 1.384(5) . ? C008 C00H 1.393(5) . ? C008 C00P 1.395(5) . ? C009 C00V 1.398(5) . ? C009 C00W 1.389(5) . ? C00A C00F 1.383(5) . ? C00B C00J 1.390(5) . ? C00B C00X 1.398(5) . ? C00C C00R 1.383(5) . ? C00C C00S 1.402(5) . ? C00D C00L 1.400(4) . ? C00D C00P 1.382(5) . ? C00E C00G 1.386(5) . ? C00F C00G 1.391(5) . ? C00H C00Q 1.391(5) . ? C00I C00L 1.497(4) . ? C00I C00T 1.400(5) . ? C00I C010 1.394(5) 2_766 ? C00J C013 1.391(5) . ? C00K C00N 1.394(5) . ? C00K C00Y 1.388(4) . ? C00L C00Q 1.397(5) . ? C00M C00O 1.382(5) . ? C00N C00Z 1.393(5) . ? C00R C012 1.380(5) . ? C00S C014 1.381(5) . ? C00T C010 1.387(5) . ? C00U C00Z 1.386(5) . ? C00U C011 1.391(5) . ? C00V C015 1.383(5) . ? C00W C016 1.390(5) . ? C00X C019 1.394(5) . ? C00Y C011 1.387(5) . ? C012 C017 1.383(6) . ? C013 C01A 1.384(5) . ? C014 C017 1.389(6) . ? C015 C018 1.387(5) . ? C016 C018 1.377(5) . ? C019 C01A 1.369(6) . ?