#------------------------------------------------------------------------------ #$Date: 2024-08-05 21:00:13 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293751 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571801.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_1571801 loop_ _publ_author_name 'Zhou, Shuang' 'Qiu, Tianyu' 'Wang, He' 'Tang, Boyan' 'Su, Yang' 'Nan, Tianhao' 'Dong, Junchao' 'Wang, Zihao' 'Liu, Dongtao' 'Zhu, Guangshan' _publ_section_title ; Flexible porous organic polymers constructed using C(sp3)-C(sp3) coupling reactions and their high methane-storage capacity. ; _journal_issue 28 _journal_name_full 'Chemical science' _journal_page_first 10830 _journal_page_last 10837 _journal_paper_doi 10.1039/d4sc01289e _journal_volume 15 _journal_year 2024 _chemical_formula_moiety '0.039(C26 H22)' _chemical_formula_sum 'C H' _chemical_formula_weight 13.02 _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 geom _atom_sites_solution_primary dual _audit_creation_date 2023-10-10 _audit_creation_method ; Olex2 1.3-alpha (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2023-10-11 deposited with the CCDC. 2024-05-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.072(15) _cell_angle_gamma 90 _cell_formula_units_Z 51 _cell_length_a 5.8945(12) _cell_length_b 7.7498(14) _cell_length_c 20.085(4) _cell_measurement_reflns_used 1934 _cell_measurement_temperature 294.85 _cell_measurement_theta_max 62.60 _cell_measurement_theta_min 4.40 _cell_volume 917.3(3) _computing_molecular_graphics 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 294.85 _diffrn_detector 'charge-coupled device (CCD) area detector' _diffrn_detector_type 'Bruker APEX II' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_detector 'Bruker APEX II' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_unetI/netI 0.0695 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 6904 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 64.064 _diffrn_reflns_theta_max 64.064 _diffrn_reflns_theta_min 4.403 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_type 'Incoatec I\ms' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.503 _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.202 _exptl_crystal_description block _exptl_crystal_F_000 357 _refine_diff_density_max 0.418 _refine_diff_density_min -0.420 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 118 _refine_ls_number_reflns 1511 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.1908 _refine_ls_R_factor_gt 0.1442 _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^)+(0.1416P)^2^+7.5411P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4252 _refine_ls_wR_factor_ref 0.4511 _reflns_Friedel_coverage 0.000 _reflns_number_gt 885 _reflns_number_total 1511 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01289e2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 1571801.cif.' _cod_database_code 1571801 _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 0.7524 _shelx_estimated_absorpt_t_min 0.5830 _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: C00A(H00B,H00A) 2.b Aromatic/amide H refined with riding coordinates: C004(H004), C005(H005), C006(H006), C007(H007), C008(H008), C009(H009), C00B(H00C), C00C(H00D), C00D(H00E) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2_a.res in P2(1)/c 2.res created by SHELXL-2018/3 at 17:11:39 on 10-Oct-2023 REM Old TITL 2 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.245, Rweak 0.052, Alpha 0.099 REM 0.641 for 123 systematic absences, Orientation as input REM Formula found by SHELXT: C13 CELL 1.54178 5.8945 7.7498 20.0848 90 91.072 90 ZERR 51 0.0012 0.0014 0.0043 0 0.015 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H UNIT 51 51 L.S. 20 PLAN 20 TEMP 21.7 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta OMIT -1 4 1 OMIT 1 1 9 OMIT -1 3 2 REM REM REM WGHT 0.141600 7.541100 FVAR 0.93565 C001 1 0.204848 0.388952 0.281240 11.00000 0.04589 0.03626 = 0.04406 -0.00582 -0.00143 0.00013 C002 1 0.035700 0.401944 0.411953 11.00000 0.05526 0.04448 = 0.04083 -0.00143 0.00384 -0.01019 C003 1 0.297381 0.384825 0.212654 11.00000 0.04724 0.03704 = 0.03911 0.00190 -0.00217 -0.00197 C004 1 0.001920 0.469737 0.296084 11.00000 0.05140 0.06836 = 0.04301 0.00003 -0.00130 0.01413 AFIX 43 H004 2 -0.082426 0.521169 0.261892 11.00000 -1.20000 AFIX 0 C005 1 0.471414 0.377871 0.084245 11.00000 0.07973 0.05995 = 0.04230 0.00460 0.01228 -0.00224 AFIX 43 H005 2 0.529878 0.374542 0.041577 11.00000 -1.20000 AFIX 0 C006 1 -0.078302 0.475929 0.360150 11.00000 0.05492 0.06590 = 0.04784 -0.00423 0.00692 0.00848 AFIX 43 H006 2 -0.214391 0.532449 0.367995 11.00000 -1.20000 AFIX 0 C007 1 0.581264 0.297622 0.135697 11.00000 0.05721 0.07843 = 0.05761 -0.00626 0.01487 0.00949 AFIX 43 H007 2 0.715639 0.238789 0.127833 11.00000 -1.20000 AFIX 0 C008 1 0.236417 0.318330 0.398556 11.00000 0.07816 0.05369 = 0.05146 0.00380 0.00254 0.01743 AFIX 43 H008 2 0.317568 0.264543 0.432858 11.00000 -1.20000 AFIX 0 C009 1 0.498005 0.301721 0.198812 11.00000 0.05322 0.06173 = 0.04472 0.00131 0.00349 0.00193 AFIX 43 H009 2 0.578400 0.247311 0.233117 11.00000 -1.20000 AFIX 0 C00A 1 -0.044938 0.421882 0.483547 11.00000 0.08261 0.05128 = 0.04445 -0.00630 0.01275 -0.00422 AFIX 23 H00B 2 -0.209418 0.426146 0.483256 11.00000 -1.20000 H00A 2 0.001974 0.321417 0.509107 11.00000 -1.20000 AFIX 0 C00B 1 0.317319 0.314052 0.334665 11.00000 0.06523 0.06319 = 0.04048 0.00078 0.00254 0.01506 AFIX 43 H00C 2 0.454081 0.258070 0.327228 11.00000 -1.20000 AFIX 0 C00C 1 0.186903 0.468572 0.160037 11.00000 0.06831 0.05742 = 0.05300 0.00256 0.00816 0.01389 AFIX 43 H00D 2 0.053324 0.528681 0.167658 11.00000 -1.20000 AFIX 0 C00D 1 0.273857 0.463420 0.096256 11.00000 0.08435 0.06006 = 0.04142 0.01226 -0.00680 0.00190 AFIX 43 H00E 2 0.196931 0.518655 0.061478 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2_a.res in P2(1)/c REM wR2 = 0.4511, GooF = S = 1.085, Restrained GooF = 1.085 for all data REM R1 = 0.1442 for 885 Fo > 4sig(Fo) and 0.1908 for all 1511 data REM 118 parameters refined using 0 restraints END WGHT 0.1401 7.5585 REM Highest difference peak 0.418, deepest hole -0.420, 1-sigma level 0.104 Q1 1 0.7119 0.3845 0.2133 11.00000 0.05 0.42 Q2 1 -0.4184 0.4819 0.2888 11.00000 0.05 0.41 Q3 1 -0.2108 0.3990 0.2822 11.00000 0.05 0.41 Q4 1 0.8875 0.2984 0.1894 11.00000 0.05 0.34 Q5 1 -0.3606 0.4880 0.3486 11.00000 0.05 0.30 Q6 1 0.0162 0.3249 0.1360 11.00000 0.05 0.28 Q7 1 0.4716 0.4855 0.2285 11.00000 0.05 0.28 Q8 1 0.0392 0.7249 0.1957 11.00000 0.05 0.27 Q9 1 0.3757 0.3160 0.4760 11.00000 0.05 0.27 Q10 1 -0.4859 0.3719 0.4850 11.00000 0.05 0.26 Q11 1 0.1498 0.4787 0.0153 11.00000 0.05 0.26 Q12 1 0.5200 0.3821 0.4222 11.00000 0.05 0.26 Q13 1 0.8429 0.2796 0.1546 11.00000 0.05 0.25 Q14 1 -0.2539 0.5722 0.3966 11.00000 0.05 0.25 Q15 1 0.4704 0.5453 0.1856 11.00000 0.05 0.25 Q16 1 -0.0048 0.1199 0.5126 11.00000 0.05 0.25 Q17 1 0.1551 0.4327 0.4848 11.00000 0.05 0.24 Q18 1 0.2154 0.0888 0.3966 11.00000 0.05 0.24 Q19 1 0.1690 0.6865 0.2017 11.00000 0.05 0.24 Q20 1 0.6537 0.1444 0.1701 11.00000 0.05 0.23 ; _shelx_res_checksum 48448 _shelx_hkl_file ; 1 0 0 279.77 17.60 -1 0 0 294.47 17.60 -2 0 0 107.09 22.70 2 0 0 93.19 20.10 3 0 0 35.90 4.50 3 0 0 37.30 5.20 -4 0 0 553.24 39.20 4 0 0 660.53 39.60 4 0 0 638.74 38.70 -5 0 0 8.30 6.80 5 0 0 -1.50 3.50 6 0 0 7.60 5.20 0 -1 0 0.60 0.60 -1 -1 0 2349.36 136.19 -1 1 0 2114.59 136.09 2 -1 0 1.20 1.90 -2 -1 0 -0.70 1.70 2 -1 0 -3.80 2.80 2 1 0 -2.30 3.50 2 1 0 -6.00 3.50 -2 1 0 0.70 1.20 3 -1 0 404.36 27.80 -3 -1 0 387.66 27.50 3 -1 0 482.35 28.10 3 -1 0 444.46 27.50 3 1 0 430.06 27.50 3 1 0 455.35 28.20 -3 1 0 444.06 27.10 4 -1 0 23.90 3.90 -4 -1 0 16.60 4.40 4 1 0 18.70 5.00 4 1 0 14.70 4.00 -5 -1 0 4.90 6.40 5 -1 0 11.60 8.30 5 -1 0 2.60 3.70 -5 1 0 -4.10 7.90 5 1 0 8.60 5.10 5 1 0 4.30 4.70 6 -1 0 30.50 11.00 0 -2 0 1004.10 61.49 -1 2 0 4763.72 290.57 2 -2 0 9.70 3.40 -2 -2 0 1.20 4.20 -2 -2 0 3.50 2.00 2 2 0 8.60 3.50 -2 2 0 4.30 1.90 3 -2 0 56.09 5.20 3 -2 0 59.09 6.70 -3 -2 0 53.19 5.30 -3 -2 0 57.99 8.20 -3 2 0 62.99 5.30 3 2 0 58.99 6.30 3 2 0 55.39 6.50 3 2 0 52.99 6.20 4 -2 0 12.30 3.40 4 -2 0 16.10 5.80 4 -2 0 25.70 5.90 -4 -2 0 11.70 4.50 4 2 0 14.10 4.50 4 2 0 15.10 4.90 -5 -2 0 17.60 6.80 5 -2 0 14.50 4.20 -5 2 0 13.80 9.10 5 2 0 9.60 5.90 6 -2 0 -1.10 10.50 6 -2 0 5.00 3.60 0 -3 0 3.40 3.40 0 -3 0 -0.60 1.80 0 -3 0 -0.30 1.80 1 -3 0 656.33 40.40 1 -3 0 649.83 40.80 -1 -3 0 609.24 40.70 1 -3 0 603.04 40.70 -1 -3 0 702.73 40.50 1 3 0 674.33 40.90 -1 3 0 679.43 40.60 2 -3 0 55.19 5.50 -2 -3 0 44.30 6.10 -2 -3 0 46.10 6.20 2 -3 0 43.20 5.70 -2 -3 0 46.00 4.40 2 -3 0 43.20 4.50 2 -3 0 51.09 5.80 -2 3 0 45.20 4.60 2 3 0 42.60 5.90 2 3 0 53.59 6.10 3 -3 0 39.60 5.70 -3 -3 0 47.10 7.60 3 -3 0 46.90 4.70 3 -3 0 45.90 6.60 -3 -3 0 34.00 4.70 -3 3 0 36.30 5.40 3 3 0 37.40 6.50 3 3 0 45.80 6.40 4 -3 0 50.29 5.40 4 -3 0 55.09 8.20 -4 -3 0 38.80 6.40 4 -3 0 42.10 6.90 4 3 0 60.09 7.60 5 -3 0 -1.30 7.10 5 -3 0 5.50 3.10 -5 -3 0 9.30 7.60 5 3 0 4.40 5.50 6 -3 0 -11.80 9.10 6 -3 0 -1.40 3.30 6 3 0 2.80 5.00 -6 3 0 -1.00 4.60 0 -4 0 32.80 5.20 0 -4 0 32.80 4.90 0 -4 0 37.60 4.50 0 -4 0 26.60 4.30 0 4 0 36.60 4.80 0 4 0 21.00 3.60 1 -4 0 55.69 5.70 -1 -4 0 59.99 9.00 -1 -4 0 57.59 5.70 1 -4 0 51.19 6.40 -1 -4 0 56.19 4.80 -1 4 0 55.39 5.20 1 4 0 50.99 6.30 -2 -4 0 12.90 3.20 2 -4 0 2.40 4.10 2 -4 0 11.80 4.70 2 -4 0 4.10 3.20 -2 -4 0 7.80 3.80 -2 -4 0 9.90 4.30 2 -4 0 12.10 2.60 2 4 0 6.50 5.20 -2 4 0 5.00 3.70 -2 4 0 1.40 4.70 2 4 0 7.70 4.80 -3 -4 0 1.10 3.60 3 -4 0 5.70 2.70 3 -4 0 3.10 3.90 -3 -4 0 1.90 4.90 3 -4 0 4.70 4.70 -3 4 0 -2.10 4.80 3 4 0 3.90 5.40 -3 4 0 -8.20 4.60 3 4 0 1.10 5.30 4 -4 0 14.20 3.50 -4 -4 0 7.50 5.70 -4 -4 0 11.10 7.90 4 -4 0 9.40 6.00 4 4 0 10.70 6.30 5 -4 0 -1.00 7.70 5 -4 0 1.50 3.10 -5 4 0 1.90 6.20 5 4 0 0.30 5.10 6 -4 0 6.20 8.80 -6 4 0 3.60 6.60 6 4 0 6.70 5.20 0 -5 0 -4.20 3.80 0 -5 0 0.70 3.20 0 -5 0 -0.70 4.90 0 5 0 -3.70 4.10 0 5 0 4.20 3.50 -1 -5 0 20.10 7.50 1 -5 0 31.30 6.10 -1 -5 0 19.70 4.20 1 -5 0 21.40 4.80 -1 -5 0 20.20 4.90 -1 -5 0 24.80 4.40 1 -5 0 22.90 4.10 1 5 0 28.10 5.90 1 5 0 20.50 4.80 -1 5 0 28.50 5.00 1 5 0 19.80 4.30 -1 5 0 24.60 4.20 -2 -5 0 -2.70 4.20 -2 -5 0 3.60 3.90 2 -5 0 2.00 4.20 2 -5 0 -6.90 4.40 2 5 0 3.40 4.60 2 5 0 -1.20 5.80 -2 5 0 -0.40 4.80 2 5 0 0.90 4.60 3 -5 0 22.30 3.70 -3 -5 0 23.50 5.80 3 -5 0 22.20 6.50 -3 -5 0 24.20 6.30 3 5 0 22.80 6.30 3 5 0 32.60 7.70 -3 5 0 1.50 7.00 4 -5 0 25.20 4.20 4 -5 0 30.30 6.60 -4 -5 0 39.60 8.80 -4 -5 0 35.60 8.70 4 5 0 15.10 6.60 5 -5 0 6.10 6.80 5 5 0 5.70 5.60 0 -6 0 4.20 6.50 0 -6 0 -4.90 3.70 0 -6 0 -2.30 5.00 0 6 0 7.60 5.10 0 6 0 6.60 5.50 1 -6 0 47.50 8.10 -1 -6 0 34.50 10.20 -1 -6 0 42.00 7.20 1 -6 0 34.30 5.70 -1 -6 0 33.60 5.60 1 -6 0 29.00 6.20 1 6 0 35.50 7.40 -1 6 0 40.40 6.00 1 6 0 36.70 6.10 -1 6 0 30.50 6.90 1 6 0 46.60 7.00 -2 -6 0 17.50 10.70 -2 -6 0 11.70 5.40 2 -6 0 9.60 5.80 2 -6 0 4.60 5.00 -2 6 0 14.80 4.90 2 6 0 2.80 7.40 -2 6 0 19.80 12.40 2 6 0 8.20 5.40 2 6 0 12.80 7.30 -3 -6 0 -1.60 5.90 3 -6 0 2.00 5.40 3 6 0 7.00 6.10 -3 6 0 -2.70 10.70 3 6 0 6.80 8.30 -3 6 0 12.60 4.90 4 -6 0 -6.10 5.30 -4 -6 0 9.40 8.90 4 6 0 -8.50 5.50 5 -6 0 5.40 7.30 -5 6 0 9.60 6.00 5 6 0 1.00 5.40 0 -7 0 -5.90 9.00 0 -7 0 3.30 6.50 0 -7 0 -0.90 4.10 0 7 0 4.40 4.50 0 7 0 14.50 8.30 0 7 0 -8.80 7.70 1 -7 0 2.00 4.50 -1 -7 0 4.20 5.80 1 -7 0 1.20 7.20 1 -7 0 2.00 10.60 1 7 0 4.10 8.60 1 7 0 18.30 8.60 1 7 0 4.10 5.10 -1 7 0 8.50 8.30 -1 7 0 7.20 6.60 -2 -7 0 -0.60 5.30 2 -7 0 6.20 6.40 -2 7 0 13.50 11.50 2 7 0 0.80 5.10 -2 7 0 9.50 5.70 3 -7 0 14.60 6.50 -3 7 0 15.50 6.50 3 7 0 8.60 5.80 -4 -7 0 6.50 8.70 4 -7 0 2.20 9.20 -4 7 0 6.70 7.70 0 -8 0 2.10 8.40 0 8 0 -0.20 4.60 -1 -8 0 1.60 6.40 1 -8 0 12.20 9.50 1 8 0 6.00 4.90 -1 8 0 -5.40 4.20 2 -8 0 12.90 8.90 -2 -8 0 6.40 7.00 2 8 0 -6.40 5.00 -2 8 0 -0.60 4.60 -3 -8 0 -14.30 6.80 3 -8 0 -7.50 8.10 3 8 0 -7.10 5.10 0 9 0 1.60 5.00 6 0 -1 3.80 5.10 -5 0 1 1.10 7.00 5 0 -1 -0.60 3.60 4 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5.10 2.80 3 0 4 12.70 6.30 3 0 4 10.20 4.00 3 0 4 3.40 2.20 -4 0 -4 52.09 7.10 4 0 4 42.70 5.70 4 0 4 60.69 6.70 -5 0 -4 12.00 8.20 6 0 4 28.40 5.50 6 -1 -4 -2.60 8.20 -5 -1 4 15.10 7.40 -5 1 4 3.40 8.50 -4 -1 4 1.30 4.20 4 -1 -4 -2.90 4.80 4 -1 -4 0.90 2.70 4 1 -4 7.20 4.20 4 1 -4 4.70 6.70 4 1 -4 1.20 3.90 -3 -1 4 6.50 3.00 3 -1 -4 6.00 2.50 3 -1 -4 10.20 4.20 -3 -1 4 18.10 7.20 3 1 -4 13.30 3.80 -3 1 4 8.30 3.00 3 1 -4 9.00 5.10 2 -1 -4 1.90 1.70 2 -1 -4 3.90 2.80 2 1 -4 6.70 3.70 -2 1 4 1.90 1.70 -1 -1 4 27.50 2.40 -1 1 4 31.60 2.70 0 -1 -4 206.88 11.90 0 1 -4 172.28 11.60 0 1 4 190.98 12.00 -1 -1 -4 56.69 4.10 1 1 4 55.99 3.90 2 -1 4 143.39 11.00 -2 -1 -4 120.19 8.80 -2 -1 -4 129.29 10.70 -2 1 -4 130.29 8.40 2 1 4 137.39 9.90 2 1 4 127.39 9.00 -3 -1 -4 22.80 7.80 -3 -1 -4 23.50 3.80 3 -1 4 29.70 4.20 3 -1 4 19.50 5.60 3 1 4 32.20 4.20 3 1 4 34.00 5.20 -4 -1 -4 57.79 7.00 4 -1 4 66.39 9.90 4 -1 4 72.69 6.70 4 1 4 77.59 7.90 4 1 4 70.59 7.00 -4 1 -4 59.49 7.80 5 -1 4 0.00 4.00 5 -1 4 -4.70 17.20 -5 -1 -4 10.60 7.30 -5 1 -4 6.10 8.70 5 1 4 -1.50 5.00 5 1 4 4.50 5.40 6 -1 4 3.70 4.30 6 1 4 -3.10 5.80 6 -2 -4 -2.80 8.20 -6 2 4 -3.50 3.90 -5 -2 4 44.00 9.20 5 -2 -4 34.20 5.40 5 -2 -4 35.10 8.90 5 2 -4 30.80 6.50 4 -2 -4 2.20 2.70 -4 -2 4 0.50 4.50 4 -2 -4 -8.60 4.40 4 2 -4 6.90 4.70 4 2 -4 2.60 7.70 -4 2 4 6.80 6.30 -3 -2 4 0.90 2.90 3 -2 -4 7.40 3.80 3 2 -4 -0.60 3.50 -3 2 4 0.50 2.80 -2 -2 4 -0.20 3.60 2 -2 -4 0.80 2.10 -2 -2 4 -0.20 1.80 2 -2 -4 2.50 3.50 2 -2 -4 0.50 3.60 2 2 -4 -1.00 3.90 -2 2 4 0.30 2.10 -1 -2 4 164.88 11.80 1 -2 -4 157.08 11.50 1 -2 -4 160.58 11.20 -1 2 4 143.99 10.50 -1 2 4 171.38 10.50 0 -2 -4 11.00 1.90 0 2 4 8.60 1.90 1 -2 4 95.89 7.50 -1 -2 -4 81.09 6.80 -1 -2 -4 72.09 5.50 1 2 4 80.39 5.50 -2 -2 -4 13.00 4.20 -2 -2 -4 4.50 2.30 2 2 4 5.60 1.70 -2 2 -4 3.80 2.20 3 -2 4 118.59 8.70 -3 -2 -4 123.89 9.00 3 -2 4 108.99 10.30 -3 2 -4 116.79 9.00 3 2 4 120.59 9.60 3 2 4 130.69 9.30 3 2 4 132.39 10.20 -4 -2 -4 12.90 4.90 4 -2 4 10.60 6.60 4 -2 4 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4 110.69 8.50 -1 -4 4 27.50 4.00 1 -4 -4 38.40 6.00 1 -4 -4 33.90 5.60 1 -4 -4 26.00 3.90 -1 -4 4 27.90 6.00 1 -4 -4 28.60 4.60 -1 -4 4 29.10 5.10 -1 4 4 34.20 5.20 -1 4 4 24.90 4.00 0 -4 -4 360.66 23.70 0 -4 4 371.16 25.30 0 -4 -4 353.76 23.40 0 -4 -4 374.36 23.60 0 -4 4 372.96 24.30 0 -4 -4 342.97 23.80 0 -4 -4 384.46 24.70 0 4 4 395.86 23.50 0 4 4 365.56 23.50 0 4 4 346.37 23.50 1 -4 4 29.60 5.50 -1 -4 -4 21.30 3.50 -1 -4 -4 31.80 5.20 1 -4 4 33.80 5.70 -1 -4 -4 21.40 4.10 1 4 4 23.30 4.60 1 4 4 19.10 5.10 1 4 4 23.10 3.90 1 4 4 25.40 3.80 2 -4 4 278.77 19.10 -2 -4 -4 273.07 19.00 2 -4 4 271.37 18.10 -2 -4 -4 297.97 18.30 -2 -4 -4 279.17 19.20 2 4 4 269.97 18.50 2 4 4 281.17 19.10 -2 4 -4 272.47 18.70 2 4 4 279.47 18.90 -3 -4 -4 16.50 4.60 3 -4 4 10.50 4.70 -3 -4 -4 12.70 5.60 3 -4 4 10.70 3.40 -3 4 -4 2.20 5.50 3 4 4 11.50 5.20 3 4 4 10.30 5.40 3 4 4 7.20 5.50 -4 -4 -4 60.29 8.70 4 4 4 82.99 10.70 5 -4 4 2.10 6.90 5 -4 4 0.20 3.30 5 4 4 -0.90 5.40 6 4 4 14.40 5.90 5 -5 -4 8.30 6.80 5 5 -4 3.70 6.00 4 -5 -4 7.60 6.00 -4 -5 4 10.20 9.30 4 5 -4 7.60 6.20 -4 5 4 5.00 6.10 3 -5 -4 30.20 6.70 3 -5 -4 11.40 4.50 -3 -5 4 2.40 6.00 3 -5 -4 20.60 6.20 -3 5 4 5.60 10.50 3 5 -4 4.30 6.10 -2 -5 4 0.80 4.40 2 -5 -4 -0.50 5.30 2 -5 -4 4.00 4.00 2 -5 -4 3.80 3.90 -2 -5 4 6.50 4.80 -2 5 4 -4.10 4.70 -2 5 4 10.50 5.50 2 5 -4 -1.90 5.10 1 -5 -4 62.09 7.90 1 -5 -4 63.39 6.60 -1 -5 4 60.59 6.90 1 -5 -4 60.99 6.50 1 -5 -4 49.60 8.60 -1 -5 4 50.99 9.20 1 5 -4 57.69 7.10 -1 5 4 59.09 8.10 -1 5 4 61.59 5.80 -1 5 4 57.89 6.40 0 -5 4 1.60 4.80 0 -5 4 0.70 4.00 0 -5 -4 -3.40 4.40 0 5 4 7.00 3.90 0 5 4 0.80 3.30 -1 -5 -4 22.50 5.30 1 -5 4 4.90 5.60 -1 -5 -4 16.60 4.40 -1 -5 -4 21.60 4.30 1 -5 4 20.60 5.00 1 5 4 23.70 4.50 1 5 4 25.30 7.50 -1 5 -4 23.60 4.90 1 5 4 11.60 4.30 -2 -5 -4 0.60 4.40 -2 -5 -4 4.50 4.20 -2 -5 -4 4.30 4.80 2 -5 4 2.70 4.30 2 -5 4 4.90 3.30 2 5 4 -2.50 4.10 2 5 4 -1.90 5.00 -2 5 -4 3.80 5.00 2 5 4 3.60 5.40 3 -5 4 89.09 7.40 -3 -5 -4 91.39 9.30 3 -5 4 92.09 10.30 -3 -5 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18 0.60 5.00 3 2 -18 -0.80 6.70 2 -2 -18 0.60 4.50 2 -2 -18 5.00 5.60 -2 2 18 -4.80 4.60 2 2 -18 4.60 6.30 1 -2 -18 112.79 10.20 1 -2 -18 114.49 11.80 -1 2 18 104.39 10.00 1 2 -18 100.89 12.70 0 -2 -18 4.00 4.90 0 2 18 8.10 5.00 0 2 -18 -2.10 9.00 -1 -2 -18 27.50 6.50 1 2 18 24.30 5.80 -2 -2 -18 9.10 7.00 2 2 18 4.10 4.80 -3 -2 -18 105.89 13.80 3 2 18 85.19 9.30 3 -3 -18 10.70 6.20 3 -3 -18 -2.80 4.70 -3 3 18 3.10 4.90 3 3 -18 1.30 6.90 2 -3 -18 0.00 5.00 2 -3 -18 -3.20 4.20 -2 3 18 4.90 4.70 2 3 -18 -1.40 6.40 1 -3 -18 -4.90 6.60 1 -3 -18 4.10 4.40 1 -3 -18 -4.60 6.30 -1 3 18 -1.70 4.40 1 3 -18 4.50 6.80 0 -3 -18 28.80 5.70 0 -3 -18 35.80 7.20 0 3 18 23.70 5.70 0 3 -18 42.00 8.80 -1 -3 -18 -0.40 5.60 -1 -3 -18 -0.50 6.00 1 3 18 3.90 5.10 -2 -3 -18 52.99 8.60 2 3 18 59.29 8.10 -3 -3 -18 13.50 14.30 3 3 18 19.20 5.20 3 -4 -18 2.40 4.60 3 -4 -18 1.20 5.40 -3 4 18 5.20 4.90 3 4 -18 0.00 7.20 2 -4 -18 3.30 4.80 2 -4 -18 -7.80 4.80 -2 4 18 -0.80 4.90 2 4 -18 2.20 6.60 1 -4 -18 16.60 7.60 1 -4 -18 3.30 5.00 -1 4 18 3.90 5.10 1 4 -18 -1.80 6.80 0 -4 -18 7.80 6.50 0 -4 -18 3.20 5.10 0 4 18 2.90 4.90 0 4 -18 14.40 7.90 0 4 18 15.10 8.10 -1 -4 -18 2.20 5.90 -1 -4 -18 7.80 6.20 1 4 18 10.00 5.90 1 4 18 -9.40 8.00 -2 -4 -18 24.40 7.00 2 4 18 39.00 9.10 2 4 18 17.50 5.50 -3 -4 -18 -2.60 7.90 3 4 18 5.60 5.30 2 -5 -18 -4.60 4.70 2 5 -18 -2.60 6.90 -2 5 18 7.60 5.20 1 -5 -18 3.30 4.70 -1 5 18 0.70 5.80 -1 5 18 12.70 7.40 0 -5 -18 15.00 5.60 0 5 18 10.30 6.10 0 5 -18 15.40 8.30 0 5 18 7.00 7.00 -1 -5 -18 9.10 7.10 1 5 18 10.40 7.10 -2 -5 -18 41.90 7.50 2 5 18 9.20 8.00 2 5 18 27.50 6.00 4 0 -19 6.50 5.80 3 0 -19 1.40 5.60 3 0 -19 -10.00 5.50 -2 0 19 13.80 7.70 2 0 -19 0.10 5.70 2 0 -19 1.00 5.10 1 0 -19 -3.10 4.70 1 0 -19 -10.10 6.60 -1 0 19 -0.70 6.80 0 0 19 -0.90 6.90 0 0 -19 8.50 5.60 1 0 19 15.90 6.40 -1 0 -19 5.80 7.00 2 0 19 -6.50 5.00 -3 0 -19 7.40 18.70 3 0 19 6.10 5.00 4 -1 -19 9.80 5.70 4 1 -19 26.20 6.80 3 -1 -19 -3.10 5.30 3 -1 -19 -1.80 5.80 3 1 -19 2.60 6.10 3 1 -19 -12.10 5.60 -3 1 19 0.30 5.90 2 -1 -19 8.60 6.00 2 -1 -19 -4.60 4.70 2 1 -19 6.90 6.20 -2 1 19 8.10 6.00 1 -1 -19 24.00 5.80 1 -1 -19 24.00 7.80 -1 1 19 24.30 6.50 1 1 -19 24.40 7.80 0 -1 -19 14.50 5.70 0 1 19 8.30 6.00 -1 -1 -19 1.70 6.40 -1 1 -19 -1.40 6.90 1 1 19 1.40 5.40 1 1 19 7.90 6.30 2 1 19 21.30 5.50 -3 -1 -19 13.30 14.10 3 -1 19 5.60 6.10 3 1 19 11.50 5.10 3 -2 -19 4.60 5.10 3 -2 -19 4.10 5.30 -3 2 19 1.80 5.30 3 2 -19 2.30 5.70 3 2 -19 0.30 6.10 2 -2 -19 9.20 5.60 2 -2 -19 17.70 5.40 2 2 -19 26.30 7.50 -2 2 19 13.70 5.70 1 -2 -19 19.30 5.20 1 -2 -19 2.00 7.10 -1 2 19 8.70 5.30 1 2 -19 -3.00 7.10 0 -2 -19 11.90 5.40 0 2 -19 28.00 10.10 0 2 19 3.10 5.50 -1 -2 -19 13.30 6.60 1 2 19 13.10 5.80 1 2 19 0.40 5.00 -2 -2 -19 29.30 8.00 2 2 19 26.70 5.90 -3 -2 -19 -6.60 10.50 3 2 19 -0.10 5.10 3 -3 -19 9.60 5.20 3 -3 -19 8.20 5.80 3 3 -19 -7.20 8.20 -3 3 19 5.20 4.70 2 -3 -19 -1.70 4.60 2 -3 -19 -1.00 5.60 -2 3 19 9.70 5.40 2 3 -19 -1.10 6.70 1 -3 -19 13.50 7.30 1 -3 -19 17.90 5.20 1 3 -19 14.90 7.60 -1 3 19 10.60 5.50 0 -3 -19 69.59 8.80 0 -3 -19 72.49 9.50 0 3 -19 78.09 11.80 0 3 19 69.79 8.50 -1 -3 -19 5.90 5.90 -1 -3 -19 -6.10 6.50 1 3 19 -5.90 5.30 -2 -3 -19 69.29 9.80 2 3 19 61.39 8.80 -3 -3 -19 19.50 9.50 3 3 19 29.70 5.60 2 4 -19 18.40 13.80 1 -4 -19 28.70 13.40 1 -4 -19 37.40 6.40 1 4 -19 37.10 7.80 -1 4 19 36.90 6.50 0 -4 -19 -1.70 5.40 0 -4 -19 -5.10 5.80 -1 -4 -19 14.40 12.80 -1 -4 -19 9.80 6.00 1 4 19 5.90 5.50 -2 -4 -19 4.30 9.80 2 4 19 6.20 6.20 1 -5 -19 1.50 5.10 1 5 -19 -7.80 6.90 -1 5 19 -10.80 5.50 0 -5 -19 17.90 6.30 0 -5 -19 11.30 6.90 0 5 -19 4.00 10.30 0 5 19 14.10 6.40 -1 -5 -19 5.50 5.80 -1 -5 -19 -7.00 8.90 1 5 19 -1.30 4.90 3 0 -20 8.20 10.70 3 0 -20 4.60 5.80 2 0 -20 4.50 6.10 2 0 -20 7.10 5.30 1 0 -20 4.80 5.10 -1 0 20 17.10 8.80 1 0 -20 -4.90 8.30 0 0 20 21.50 8.20 0 0 -20 35.00 7.10 -1 0 -20 5.20 7.40 2 0 20 0.30 5.70 -3 0 -20 2.20 13.60 3 0 20 -0.10 6.30 3 -1 -20 0.00 6.00 3 -1 -20 9.30 6.50 -3 1 20 6.50 6.20 3 1 -20 -0.70 5.80 3 1 -20 8.90 6.70 2 -1 -20 0.80 4.60 2 -1 -20 4.70 6.10 2 1 -20 -0.80 6.00 2 1 -20 -2.70 5.20 1 -1 -20 3.90 5.00 1 -1 -20 14.70 9.30 -1 1 20 14.60 6.90 1 1 -20 3.10 6.80 0 -1 -20 43.80 7.40 0 1 20 43.90 7.90 0 1 -20 48.00 7.50 0 1 20 46.50 7.90 -1 -1 -20 22.50 7.70 -1 1 -20 34.00 8.20 1 1 20 28.10 6.60 2 1 20 1.10 5.00 -3 -1 -20 5.20 10.00 3 1 20 4.00 5.70 3 -2 -20 9.10 5.50 3 -2 -20 -2.50 4.80 3 2 -20 -2.10 6.10 3 2 -20 6.70 6.30 -3 2 20 1.70 4.40 2 -2 -20 -3.30 4.70 2 -2 -20 -11.20 5.70 -2 2 20 1.40 5.60 2 2 -20 -2.20 6.80 1 -2 -20 22.20 5.50 -1 2 20 15.90 6.20 1 2 -20 16.80 7.80 0 -2 -20 5.80 5.50 0 2 20 21.20 5.90 -1 -2 -20 -3.80 7.20 1 2 20 -1.40 5.30 1 2 20 -3.60 5.70 -2 -2 -20 -2.60 8.00 2 2 20 1.20 5.00 -3 -2 -20 16.80 9.80 3 2 20 36.80 6.10 2 -3 -20 10.70 5.30 2 -3 -20 8.10 6.00 -2 3 20 5.40 8.90 2 3 -20 7.40 8.20 1 -3 -20 -1.40 4.60 1 -3 -20 -4.20 6.80 -1 3 20 11.40 5.60 1 3 -20 0.60 7.50 0 -3 -20 0.00 5.40 0 -3 -20 2.80 6.20 0 3 20 4.50 5.60 -1 -3 -20 -5.80 5.70 -1 -3 -20 2.90 9.10 1 3 20 -5.50 5.00 2 3 20 2.50 5.10 2 4 -20 3.90 7.50 1 -4 -20 -6.00 10.00 1 4 -20 -9.80 7.60 -1 4 20 -5.50 5.20 0 -4 -20 57.09 11.10 0 -4 -20 45.10 8.00 0 4 20 61.99 9.60 -1 -4 -20 1.10 5.90 -1 -4 -20 18.10 9.60 1 4 20 -5.60 5.10 3 0 -21 -5.90 5.90 3 0 -21 -2.40 5.60 2 0 -21 1.90 7.00 2 0 -21 -8.50 5.00 1 0 -21 3.80 5.20 1 0 -21 5.70 10.00 0 0 -21 -2.50 5.70 -1 0 -21 18.00 8.80 3 -1 -21 4.10 5.80 3 -1 -21 2.60 5.40 3 1 -21 5.60 6.10 3 1 -21 -4.30 6.00 2 -1 -21 -3.20 7.40 2 -1 -21 9.20 5.10 2 1 -21 3.30 8.80 2 1 -21 8.90 5.20 -2 1 21 9.40 6.80 1 -1 -21 8.10 4.90 -1 1 21 4.00 7.30 1 1 -21 7.90 5.10 1 1 -21 -3.00 8.70 0 -1 -21 3.40 6.00 0 1 21 -11.00 7.20 0 1 -21 -8.70 6.10 -1 -1 -21 11.20 8.70 -1 1 -21 15.70 8.80 -2 -1 -21 -10.60 12.10 2 1 21 2.70 5.70 2 -2 -21 -1.00 6.30 2 2 -21 -7.60 6.60 -2 2 21 4.50 5.90 1 -2 -21 4.00 4.90 1 2 -21 -13.00 11.60 -1 2 21 6.70 6.10 0 -2 -21 -9.10 5.40 0 2 21 -0.60 6.40 -1 -2 -21 3.90 6.30 -1 2 -21 -10.50 13.50 -2 -2 -21 5.80 8.30 2 2 21 0.20 5.40 2 -3 -21 -6.60 5.00 -2 3 21 7.20 5.50 2 3 -21 5.00 7.20 1 -3 -21 -8.80 6.90 1 3 -21 2.70 8.80 -1 3 21 -10.50 6.20 0 3 21 15.00 6.30 0 3 21 2.00 7.40 -1 -3 -21 -1.10 8.50 -1 3 -21 7.20 9.60 1 3 21 10.80 5.70 2 0 -22 16.20 5.50 2 0 -22 24.80 8.10 1 0 -22 6.80 5.40 0 0 -22 0.30 6.20 -1 0 -22 -2.10 9.80 -2 0 -22 14.00 8.40 2 -1 -22 12.50 5.20 2 -1 -22 10.70 7.80 2 1 -22 0.70 7.10 2 1 -22 15.40 5.70 1 -1 -22 0.60 5.20 1 1 -22 -0.60 5.50 -1 1 22 14.60 7.80 0 -1 -22 1.40 6.10 0 1 -22 5.30 6.50 -1 -1 -22 6.00 10.30 -1 1 -22 -7.10 9.70 -2 -1 -22 5.40 8.40 1 -2 -22 2.80 6.60 1 -2 -22 8.20 6.00 -1 2 22 5.20 5.20 1 2 -22 6.40 6.30 0 -2 -22 -1.30 6.80 0 2 22 8.70 6.30 0 2 -22 4.00 7.20 -1 -2 -22 9.50 11.40 -1 -2 -22 16.10 6.60 1 2 22 22.00 7.40 -1 2 -22 25.00 12.10 0 -3 -22 5.70 6.30 0 -3 -22 0.60 5.90 0 3 22 -3.00 5.60 0 3 -22 2.50 6.50 0 3 22 6.40 8.30 1 0 -23 -8.40 5.50 0 0 -23 1.80 7.10 1 -1 -23 16.80 5.60 1 1 -23 19.40 5.90 0 -1 -23 -10.20 6.40 0 1 -23 2.70 6.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 40136 _olex2_submission_special_instructions 'No special instructions were received' 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 C001 C 0.2048(13) 0.3890(10) 0.2812(4) 0.042(2) Uani 1 1 d . . . . . C002 C 0.0357(14) 0.4019(11) 0.4120(4) 0.047(2) Uani 1 1 d . . . . . C003 C 0.2974(13) 0.3848(10) 0.2127(4) 0.041(2) Uani 1 1 d . . . . . C004 C 0.0019(15) 0.4697(13) 0.2961(4) 0.054(2) Uani 1 1 d . . . . . H004 H -0.082426 0.521169 0.261892 0.065 Uiso 1 1 calc R U . . . C005 C 0.4714(17) 0.3779(13) 0.0842(4) 0.061(3) Uani 1 1 d . . . . . H005 H 0.529878 0.374542 0.041577 0.073 Uiso 1 1 calc R U . . . C006 C -0.0783(15) 0.4759(13) 0.3601(4) 0.056(2) Uani 1 1 d . . . . . H006 H -0.214391 0.532449 0.367995 0.067 Uiso 1 1 calc R U . . . C007 C 0.5813(16) 0.2976(14) 0.1357(5) 0.064(3) Uani 1 1 d . . . . . H007 H 0.715639 0.238789 0.127833 0.077 Uiso 1 1 calc R U . . . C008 C 0.2364(17) 0.3183(12) 0.3986(4) 0.061(3) Uani 1 1 d . . . . . H008 H 0.317568 0.264543 0.432858 0.073 Uiso 1 1 calc R U . . . C009 C 0.4980(15) 0.3017(12) 0.1988(4) 0.053(2) Uani 1 1 d . . . . . H009 H 0.578400 0.247311 0.233117 0.064 Uiso 1 1 calc R U . . . C00A C -0.0449(18) 0.4219(12) 0.4835(4) 0.059(3) Uani 1 1 d . . . . . H00B H -0.209418 0.426146 0.483256 0.071 Uiso 1 1 calc R U . . . H00A H 0.001974 0.321417 0.509107 0.071 Uiso 1 1 calc R U . . . C00B C 0.3173(16) 0.3141(12) 0.3347(4) 0.056(3) Uani 1 1 d . . . . . H00C H 0.454081 0.258070 0.327228 0.068 Uiso 1 1 calc R U . . . C00C C 0.1869(16) 0.4686(13) 0.1600(4) 0.059(3) Uani 1 1 d . . . . . H00D H 0.053324 0.528681 0.167658 0.071 Uiso 1 1 calc R U . . . C00D C 0.2739(18) 0.4634(13) 0.0963(4) 0.062(3) Uani 1 1 d . . . . . H00E H 0.196931 0.518655 0.061478 0.074 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 C001 0.046(5) 0.036(5) 0.044(5) -0.006(3) -0.001(4) 0.000(4) C002 0.055(5) 0.044(5) 0.041(5) -0.001(4) 0.004(4) -0.010(4) C003 0.047(5) 0.037(5) 0.039(4) 0.002(3) -0.002(3) -0.002(4) C004 0.051(5) 0.068(6) 0.043(5) 0.000(4) -0.001(4) 0.014(5) C005 0.080(7) 0.060(6) 0.042(5) 0.005(4) 0.012(5) -0.002(5) C006 0.055(6) 0.066(6) 0.048(5) -0.004(4) 0.007(4) 0.008(5) C007 0.057(6) 0.078(7) 0.058(6) -0.006(5) 0.015(5) 0.009(5) C008 0.078(7) 0.054(6) 0.051(6) 0.004(4) 0.003(5) 0.017(5) C009 0.053(5) 0.062(6) 0.045(5) 0.001(4) 0.003(4) 0.002(4) C00A 0.083(7) 0.051(5) 0.044(5) -0.006(4) 0.013(4) -0.004(5) C00B 0.065(6) 0.063(6) 0.040(5) 0.001(4) 0.003(4) 0.015(5) C00C 0.068(6) 0.057(6) 0.053(6) 0.003(4) 0.008(5) 0.014(5) C00D 0.084(7) 0.060(6) 0.041(5) 0.012(4) -0.007(5) 0.002(5) 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' 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 C004 C001 C003 122.7(7) . . ? C00B C001 C003 122.1(7) . . ? C00B C001 C004 115.3(8) . . ? C006 C002 C008 117.6(8) . . ? C006 C002 C00A 121.4(8) . . ? C008 C002 C00A 120.9(8) . . ? C009 C003 C001 121.7(7) . . ? C009 C003 C00C 117.1(8) . . ? C00C C003 C001 121.2(8) . . ? C001 C004 H004 119.1 . . ? C006 C004 C001 121.9(8) . . ? C006 C004 H004 119.1 . . ? C007 C005 H005 120.5 . . ? C007 C005 C00D 118.9(8) . . ? C00D C005 H005 120.5 . . ? C002 C006 C004 121.8(9) . . ? C002 C006 H006 119.1 . . ? C004 C006 H006 119.1 . . ? C005 C007 H007 119.3 . . ? C005 C007 C009 121.3(9) . . ? C009 C007 H007 119.3 . . ? C002 C008 H008 119.8 . . ? C00B C008 C002 120.4(9) . . ? C00B C008 H008 119.8 . . ? C003 C009 H009 119.3 . . ? C007 C009 C003 121.4(9) . . ? C007 C009 H009 119.3 . . ? C002 C00A H00B 109.0 . . ? C002 C00A H00A 109.0 . . ? C00A C00A C002 112.9(10) 3_566 . ? C00A C00A H00B 109.0 3_566 . ? C00A C00A H00A 109.0 3_566 . ? H00B C00A H00A 107.8 . . ? C001 C00B H00C 118.5 . . ? C008 C00B C001 123.0(9) . . ? C008 C00B H00C 118.5 . . ? C003 C00C H00D 119.6 . . ? C00D C00C C003 120.8(9) . . ? C00D C00C H00D 119.6 . . ? C005 C00D C00C 120.5(9) . . ? C005 C00D H00E 119.8 . . ? C00C C00D H00E 119.8 . . ? 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 C001 C003 1.491(11) . ? C001 C004 1.387(11) . ? C001 C00B 1.379(11) . ? C002 C006 1.355(12) . ? C002 C008 1.380(12) . ? C002 C00A 1.531(11) . ? C003 C009 1.379(12) . ? C003 C00C 1.392(12) . ? C004 H004 0.9300 . ? C004 C006 1.380(11) . ? C005 H005 0.9300 . ? C005 C007 1.360(13) . ? C005 C00D 1.365(13) . ? C006 H006 0.9300 . ? C007 H007 0.9300 . ? C007 C009 1.368(12) . ? C008 H008 0.9300 . ? C008 C00B 1.378(12) . ? C009 H009 0.9300 . ? C00A C00A 1.473(17) 3_566 ? C00A H00B 0.9700 . ? C00A H00A 0.9700 . ? C00B H00C 0.9300 . ? C00C H00D 0.9300 . ? C00C C00D 1.389(12) . ? C00D H00E 0.9300 . ? 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 C001 C003 C009 C007 179.6(9) . . . . ? C001 C003 C00C C00D -179.7(9) . . . . ? C001 C004 C006 C002 -0.7(15) . . . . ? C002 C008 C00B C001 -0.8(16) . . . . ? C003 C001 C004 C006 -178.4(9) . . . . ? C003 C001 C00B C008 179.1(9) . . . . ? C003 C00C C00D C005 -0.9(16) . . . . ? C004 C001 C003 C009 -179.1(8) . . . . ? C004 C001 C003 C00C 2.4(13) . . . . ? C004 C001 C00B C008 -0.1(14) . . . . ? C005 C007 C009 C003 1.1(16) . . . . ? C006 C002 C008 C00B 1.1(14) . . . . ? C006 C002 C00A C00A -87.3(14) . . . 3_566 ? C007 C005 C00D C00C 0.1(15) . . . . ? C008 C002 C006 C004 -0.3(14) . . . . ? C008 C002 C00A C00A 87.9(13) . . . 3_566 ? C009 C003 C00C C00D 1.7(14) . . . . ? C00A C002 C006 C004 175.1(9) . . . . ? C00A C002 C008 C00B -174.4(9) . . . . ? C00B C001 C003 C009 1.7(13) . . . . ? C00B C001 C003 C00C -176.8(8) . . . . ? C00B C001 C004 C006 0.9(13) . . . . ? C00C C003 C009 C007 -1.8(14) . . . . ? C00D C005 C007 C009 -0.2(16) . . . . ?