#------------------------------------------------------------------------------ #$Date: 2024-01-06 11:53:54 +0200 (Sat, 06 Jan 2024) $ #$Revision: 288906 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247690.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_7247690 loop_ _publ_author_name 'Atceken, Nurunnisa' 'Hemingway, Jack' 'Bull, Craig L.' 'Liu, Xiaojiao' 'Michalchuk, Adam A. L.' 'Konar, Sumit' 'Morrison, Carole A.' 'Pulham, Colin R.' _publ_section_title ; High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1H-pyrazole. ; _journal_issue 46 _journal_name_full 'Physical chemistry chemical physics : PCCP' _journal_page_first 31646 _journal_page_last 31654 _journal_paper_doi 10.1039/d3cp04526a _journal_volume 25 _journal_year 2023 _chemical_formula_moiety '3(C6 H2 N10 O12)' _chemical_formula_sum 'C18 H6 N30 O36' _chemical_formula_weight 1218.53 _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 difmap _audit_block_doi 10.5517/ccdc.csd.cc29gp0h _audit_creation_date 2021-12-16 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2021-12-16 deposited with the CCDC. 2023-11-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.235(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 15.1040(12) _cell_length_b 8.2460(10) _cell_length_c 17.1411(12) _cell_measurement_reflns_used 2353 _cell_measurement_temperature 298.0 _cell_measurement_theta_max 23.00 _cell_measurement_theta_min 2.70 _cell_volume 2133.3(3) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _diffrn_ambient_temperature 298.0 _diffrn_measured_fraction_theta_full 0.597 _diffrn_measured_fraction_theta_max 0.597 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_unetI/netI 0.0439 _diffrn_reflns_Laue_measured_fraction_full 0.597 _diffrn_reflns_Laue_measured_fraction_max 0.597 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 10171 _diffrn_reflns_point_group_measured_fraction_full 0.597 _diffrn_reflns_point_group_measured_fraction_max 0.597 _diffrn_reflns_theta_full 22.980 _diffrn_reflns_theta_max 22.980 _diffrn_reflns_theta_min 2.378 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.185 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6507 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0900 before and 0.0486 after correction. The Ratio of minimum to maximum transmission is 0.8730. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.897 _exptl_crystal_description block _exptl_crystal_F_000 1224 _refine_diff_density_max 0.133 _refine_diff_density_min -0.131 _refine_diff_density_rms 0.034 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 391 _refine_ls_number_reflns 1766 _refine_ls_number_restraints 306 _refine_ls_restrained_S_all 1.017 _refine_ls_R_factor_all 0.0783 _refine_ls_R_factor_gt 0.0453 _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^)+(0.0650P)^2^+0.9840P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1128 _refine_ls_wR_factor_ref 0.1319 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1155 _reflns_number_total 1766 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d3cp04526a2.cif _cod_data_source_block 2tnp_p01_model _cod_depositor_comments 'Adding full bibliography for 7247689--7247697.cif.' _cod_database_code 7247690 _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. ; _olex2_refinement_description ; 1. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 ; _shelx_res_file ; TITL 2tnp_p02_a.res in P2(1)/c 2tnp_p01_model.res created by SHELXL-2018/3 at 11:27:43 on 22-May-2020 REM Old TITL 2TNP_P02 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.236, Rweak 0.006, Alpha 0.090 REM 0.513 for 98 systematic absences, Orientation as input REM Formula found by SHELXT: C32 N O9 CELL 0.71073 15.104 8.246 17.1411 90 92.2349 90 ZERR 2 0.0012 0.001 0.0012 0 0.004 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N O UNIT 36 12 60 72 RIGU L.S. 10 PLAN 20 TEMP 24.85 CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta OMIT -2 2 7 OMIT -6 2 3 OMIT -2 1 8 OMIT -4 2 6 OMIT 0 1 8 OMIT 6 1 4 OMIT 1 1 8 OMIT -4 4 11 REM REM REM WGHT 0.065000 0.984000 FVAR 0.22783 O001 4 0.824559 0.595777 0.355493 11.00000 0.07429 0.03586 = 0.06173 -0.01405 0.01166 0.01260 O002 4 0.681918 0.602503 0.648287 11.00000 0.07107 0.03462 = 0.05740 0.01463 0.01049 -0.01132 O003 4 0.527718 0.488071 0.812458 11.00000 0.04937 0.06742 = 0.04215 -0.01126 0.00407 0.02096 O004 4 0.664463 0.417537 0.833259 11.00000 0.04200 0.08047 = 0.03948 -0.01264 -0.01350 0.00136 O005 4 0.926427 0.114763 0.509720 11.00000 0.05036 0.08621 = 0.05003 0.03383 -0.00002 -0.00876 O006 4 0.567529 0.124424 0.486784 11.00000 0.06360 0.06359 = 0.05416 -0.03263 -0.00339 0.00739 O007 4 0.976654 0.463998 0.180544 11.00000 0.04739 0.07172 = 0.04591 0.01720 0.00422 -0.01825 N008 3 0.764696 0.930228 0.465704 11.00000 0.03080 0.02826 = 0.03062 -0.00007 0.00152 -0.00242 O009 4 1.118961 0.310097 0.339610 11.00000 0.02848 0.11586 = 0.06757 0.00910 0.00292 0.00814 N00A 3 0.834997 0.257883 0.301154 11.00000 0.03127 0.02931 = 0.03191 -0.00230 -0.00331 -0.00238 O00B 4 1.033321 0.282757 0.491772 11.00000 0.04368 0.08699 = 0.05104 0.01803 -0.01572 -0.01758 O00C 4 0.837817 0.406898 0.161814 11.00000 0.04626 0.09587 = 0.04321 0.02481 -0.01376 -0.00851 O00D 4 0.460508 0.292855 0.504495 11.00000 0.04630 0.09348 = 0.04539 -0.01326 -0.01243 0.01749 N00E 3 0.730782 0.937933 0.536404 11.00000 0.03281 0.03007 = 0.02915 0.00016 0.00166 -0.00177 O00F 4 0.448925 0.583977 0.657987 11.00000 0.08888 0.06067 = 0.08025 -0.01872 -0.02048 0.04022 N00G 3 0.687487 0.744948 0.632348 11.00000 0.04100 0.03202 = 0.04075 0.00359 0.00805 -0.00292 O00H 4 0.822495 0.437071 0.522678 11.00000 0.07593 0.05739 = 0.08418 -0.00078 -0.01701 0.02423 N00I 3 0.847964 0.204351 0.374559 11.00000 0.03147 0.03800 = 0.02869 0.00277 -0.00167 -0.00009 O00J 4 0.685028 0.429941 0.487164 11.00000 0.07457 0.04620 = 0.08653 -0.00008 -0.00722 -0.02622 N00K 3 0.642747 0.202752 0.627928 11.00000 0.03246 0.02556 = 0.03816 -0.00425 0.00193 0.00291 N00L 3 0.813871 0.737833 0.369658 11.00000 0.04931 0.03456 = 0.03618 -0.00217 0.00479 0.00341 N00M 3 0.662788 0.252928 0.700254 11.00000 0.03380 0.02717 = 0.03011 -0.00011 0.00011 0.00473 N00N 3 0.445098 0.437445 0.658684 11.00000 0.04119 0.06320 = 0.03329 -0.01365 -0.00713 0.01598 N00O 3 0.595506 0.421904 0.793995 11.00000 0.03557 0.03639 = 0.03125 -0.00334 0.00107 0.00153 N00P 3 0.906870 0.408734 0.200159 11.00000 0.03656 0.04251 = 0.03135 0.00223 0.00013 -0.00260 O00Q 4 0.665470 0.857958 0.673274 11.00000 0.12201 0.04469 = 0.05592 -0.00041 0.04069 0.00741 O00R 4 0.830192 0.851946 0.326876 11.00000 0.12467 0.04866 = 0.05203 0.00442 0.04304 0.00474 N00S 3 0.752757 0.501693 0.503665 11.00000 0.05183 0.03116 = 0.03749 -0.00133 0.00064 -0.00382 N00T 3 0.965389 0.212806 0.471714 11.00000 0.03212 0.06039 = 0.03646 0.01415 -0.00038 0.00145 O00U 4 0.378778 0.355462 0.658176 11.00000 0.02912 0.12403 = 0.06712 -0.00211 -0.00124 -0.00085 C00V 1 0.722475 0.784657 0.557204 11.00000 0.02417 0.02469 = 0.03530 0.00032 0.00177 -0.00382 C00W 1 0.777835 0.776974 0.443393 11.00000 0.02827 0.02461 = 0.02929 -0.00130 -0.00177 0.00235 N00X 3 0.527861 0.220401 0.524901 11.00000 0.03509 0.05026 = 0.03983 -0.01195 -0.00212 -0.00075 C00Y 1 0.594355 0.343400 0.719303 11.00000 0.02767 0.02449 = 0.02839 -0.00147 0.00336 -0.00388 N00Z 3 1.058029 0.406327 0.335097 11.00000 0.03954 0.05745 = 0.03402 0.01180 -0.00272 -0.01169 C010 1 0.563549 0.258891 0.602291 11.00000 0.03603 0.01966 = 0.02886 -0.00390 -0.00066 -0.00148 C011 1 0.929487 0.250123 0.394031 11.00000 0.03251 0.01825 = 0.03244 0.00102 -0.00002 0.00355 O012 4 1.063119 0.551087 0.331126 11.00000 0.09147 0.05700 = 0.08432 0.03123 -0.03054 -0.04203 C013 1 0.751484 0.676902 0.501727 11.00000 0.02461 0.02412 = 0.03654 0.00149 -0.00161 0.00371 C014 1 0.969217 0.333691 0.335456 11.00000 0.02430 0.03314 = 0.03424 -0.00027 -0.00271 -0.00312 C015 1 0.906098 0.336922 0.276468 11.00000 0.03180 0.02158 = 0.02970 -0.00040 -0.00086 -0.00004 C016 1 0.529651 0.349590 0.659596 11.00000 0.02445 0.02319 = 0.03402 0.00184 0.00187 -0.00151 H008 2 0.783570 1.029594 0.432945 11.00000 0.05909 H00A 2 0.780282 0.249580 0.273236 11.00000 0.05935 H00K 2 0.672981 0.112267 0.602426 11.00000 0.10373 HKLF 4 REM 2tnp_p02_a.res in P2(1)/c REM wR2 = 0.1319, GooF = S = 1.100, Restrained GooF = 1.017 for all data REM R1 = 0.0453 for 1155 Fo > 4sig(Fo) and 0.0783 for all 1766 data REM 391 parameters refined using 306 restraints END WGHT 0.0650 0.9844 REM Highest difference peak 0.133, deepest hole -0.131, 1-sigma level 0.034 Q1 1 0.8920 0.2948 0.5190 11.00000 0.05 0.13 Q2 1 0.9987 0.4110 0.2412 11.00000 0.05 0.12 Q3 1 0.9229 0.6556 0.3190 11.00000 0.05 0.12 Q4 1 1.0407 0.6204 0.3996 11.00000 0.05 0.12 Q5 1 0.3676 0.3881 0.5926 11.00000 0.05 0.11 Q6 1 0.7410 0.4130 0.8019 11.00000 0.05 0.11 Q7 1 0.6194 0.5392 0.8627 11.00000 0.05 0.11 Q8 1 0.9049 0.9809 0.3597 11.00000 0.05 0.11 Q9 1 0.6552 0.7346 0.6999 11.00000 0.05 0.11 Q10 1 0.6460 0.3544 0.6964 11.00000 0.05 0.11 Q11 1 0.7966 0.2262 0.2878 11.00000 0.05 0.11 Q12 1 0.8710 0.1664 0.3652 11.00000 0.05 0.11 Q13 1 0.9130 0.4969 0.3390 11.00000 0.05 0.11 Q14 1 1.1459 0.3876 0.4142 11.00000 0.05 0.11 Q15 1 0.4494 0.6017 0.5985 11.00000 0.05 0.10 Q16 1 0.9977 0.3629 0.3366 11.00000 0.05 0.10 Q17 1 0.5815 0.6592 0.6790 11.00000 0.05 0.10 Q18 1 0.8581 0.3397 0.2998 11.00000 0.05 0.10 Q19 1 0.7075 0.6996 0.4568 11.00000 0.05 0.10 Q20 1 0.5024 0.3720 0.6656 11.00000 0.05 0.10 ; _shelx_res_checksum 39871 _shelx_hkl_file ; 2 0 0 53.36 3.09 2 0 0 54.69 3.10 -2 0 0 57.00 3.09 -2 0 0 57.57 3.10 -3 0 0 6.93 0.50 -3 0 0 7.09 0.53 3 0 0 7.13 0.53 3 0 0 8.19 0.52 -4 0 0 0.55 0.23 -4 0 0 0.74 0.23 -1 -1 0 29.02 1.62 -1 -1 0 28.38 1.62 -1 -1 0 28.10 1.65 -1 -1 0 28.88 1.63 1 1 0 29.84 1.65 1 1 0 29.84 1.62 -2 -1 0 0.11 0.12 -2 -1 0 0.00 0.11 -2 -1 0 -0.07 0.14 -2 -1 0 -0.04 0.10 -2 -1 0 0.01 0.09 -2 -1 0 -0.13 0.11 -2 -1 0 0.03 0.10 2 1 0 -0.12 0.12 2 1 0 -0.05 0.10 2 1 0 0.09 0.11 2 1 0 0.00 0.09 2 1 0 -0.08 0.08 2 1 0 0.16 0.11 2 1 0 -0.05 0.09 -4 -1 0 1.96 0.31 -4 -1 0 2.14 0.30 -4 -1 0 2.08 0.34 -4 -1 0 1.78 0.33 -4 -1 0 2.34 0.30 4 1 0 2.27 0.30 4 1 0 2.15 0.27 4 1 0 2.51 0.44 4 1 0 1.82 0.31 4 1 0 2.10 0.31 4 1 0 2.17 0.35 -5 -1 0 1.14 0.34 -5 -1 0 1.39 0.35 -5 -1 0 1.27 0.40 -5 -1 0 1.55 0.31 5 1 0 1.11 0.28 5 1 0 2.02 0.42 5 1 0 1.88 0.49 5 1 0 1.42 0.34 5 1 0 1.62 0.36 5 1 0 1.24 0.32 -6 -1 0 -0.16 0.37 -6 -1 0 -0.39 0.35 -6 -1 0 -0.56 0.46 -6 -1 0 0.38 0.38 6 1 0 0.33 0.35 6 1 0 0.36 0.34 6 1 0 0.15 0.40 6 1 0 -0.05 0.57 6 1 0 0.17 0.36 6 1 0 -0.25 0.36 6 1 0 -0.05 0.42 -7 -1 0 92.37 5.46 -7 -1 0 96.98 5.49 -7 -1 0 103.06 5.65 -7 -1 0 91.43 5.44 -7 -1 0 103.59 5.48 7 1 0 89.18 5.49 7 1 0 96.64 5.48 7 1 0 105.21 5.79 7 1 0 82.55 5.49 7 1 0 99.88 5.58 7 1 0 97.07 5.45 7 1 0 97.66 5.51 -8 -1 0 1.38 0.61 -8 -1 0 1.63 0.59 -8 -1 0 1.42 0.61 -8 -1 0 0.57 0.55 -8 -1 0 -0.20 0.72 8 1 0 1.45 0.55 8 1 0 1.24 0.65 8 1 0 0.62 0.62 8 1 0 1.99 0.74 8 1 0 0.70 0.49 8 1 0 0.85 0.58 -9 -1 0 0.10 0.85 -9 -1 0 0.28 0.65 -9 -1 0 0.97 0.66 -9 -1 0 0.55 0.64 9 1 0 0.02 0.56 9 1 0 -0.36 0.78 9 1 0 0.85 0.60 9 1 0 0.29 0.72 9 1 0 1.32 0.73 9 1 0 -0.48 0.64 -10 -1 0 8.56 1.03 -10 -1 0 8.28 1.01 -10 -1 0 5.39 1.02 -10 -1 0 7.95 1.06 -10 -1 0 5.20 0.95 10 1 0 6.11 0.97 10 1 0 6.01 1.04 10 1 0 7.26 1.13 10 1 0 7.41 1.22 -11 -1 0 72.38 4.38 -11 -1 0 73.79 4.41 -11 -1 0 61.56 4.47 11 1 0 76.06 4.63 11 1 0 80.32 4.93 -2 -2 0 2.45 0.28 -2 -2 0 2.27 0.35 -3 -2 0 1.68 0.30 -3 -2 0 1.73 0.33 -3 -2 0 1.51 0.26 -3 -2 0 1.85 0.38 -3 -2 0 2.34 0.30 3 2 0 1.97 0.28 3 2 0 2.47 0.32 3 2 0 2.07 0.35 3 2 0 2.28 0.30 3 2 0 1.61 0.27 3 2 0 1.95 0.26 -4 -2 0 102.56 5.48 -4 -2 0 99.43 5.56 -4 -2 0 96.97 5.46 -4 -2 0 84.55 5.48 -4 -2 0 85.74 5.48 4 2 0 99.16 5.51 4 2 0 101.77 5.49 4 2 0 104.44 5.46 4 2 0 103.26 5.45 4 2 0 97.59 5.45 4 2 0 102.31 5.48 -5 -2 0 0.44 0.35 -5 -2 0 0.35 0.42 -5 -2 0 0.92 0.56 5 2 0 0.14 0.39 5 2 0 0.17 0.28 5 2 0 0.33 0.33 5 2 0 0.14 0.27 5 2 0 0.22 0.37 5 2 0 0.43 0.33 5 2 0 0.36 0.36 -6 -2 0 107.92 6.01 -6 -2 0 101.70 5.93 -6 -2 0 104.81 6.03 -6 -2 0 101.64 5.94 -6 -2 0 102.94 5.98 -6 -2 0 106.52 6.05 -6 -2 0 108.14 6.11 6 2 0 106.73 5.95 6 2 0 115.43 6.20 6 2 0 106.29 5.97 6 2 0 106.62 5.94 6 2 0 102.51 5.93 6 2 0 105.48 5.92 6 2 0 107.75 5.99 6 2 0 108.92 6.04 6 2 0 104.62 6.00 6 2 0 107.02 6.00 6 2 0 104.91 5.96 -7 -2 0 -0.81 0.64 -7 -2 0 0.21 0.47 -7 -2 0 -0.53 0.63 7 2 0 0.57 0.58 7 2 0 0.26 0.43 7 2 0 0.50 0.89 7 2 0 -0.13 0.56 7 2 0 0.08 0.42 7 2 0 -0.34 0.51 7 2 0 0.73 0.45 7 2 0 -0.48 0.56 -8 -2 0 0.16 0.50 -8 -2 0 0.26 0.53 8 2 0 -0.28 0.63 8 2 0 -0.79 0.43 8 2 0 0.26 0.48 8 2 0 0.58 0.63 8 2 0 -1.02 0.56 8 2 0 0.14 0.64 8 2 0 1.86 0.97 8 2 0 0.47 0.62 -9 -2 0 -0.58 0.60 -9 -2 0 0.41 0.62 9 2 0 -1.38 1.14 9 2 0 0.01 0.69 9 2 0 -0.29 0.68 9 2 0 0.25 0.76 9 2 0 0.21 0.54 9 2 0 -0.32 0.72 -10 -2 0 4.20 0.84 -10 -2 0 3.46 0.82 10 2 0 3.80 1.01 10 2 0 5.35 1.04 10 2 0 3.96 0.99 10 2 0 3.29 1.00 10 2 0 6.77 0.83 10 2 0 7.16 1.04 10 2 0 8.11 1.44 10 2 0 6.37 0.91 -11 -2 0 -2.01 0.75 -11 -2 0 0.50 0.77 11 2 0 -0.12 0.93 11 2 0 0.21 0.87 11 2 0 0.70 0.72 11 2 0 -0.13 0.95 -12 -2 0 19.54 1.64 -12 -2 0 19.47 1.68 12 2 0 18.01 1.91 12 2 0 19.83 1.84 12 2 0 21.58 1.61 12 2 0 15.47 1.80 -13 -2 0 4.06 1.03 -13 -2 0 3.60 1.05 13 2 0 2.03 0.98 13 2 0 5.00 1.35 -14 -2 0 -0.49 1.04 14 2 0 1.61 1.41 -4 -3 0 0.59 0.56 -4 -3 0 0.66 0.38 -4 -3 0 0.45 0.34 -4 -3 0 0.64 0.47 -4 -3 0 0.55 0.38 4 3 0 0.34 0.35 4 3 0 0.50 0.34 4 3 0 0.91 0.47 4 3 0 0.36 0.33 4 3 0 0.45 0.38 4 3 0 0.68 0.38 -5 -3 0 60.73 3.12 -5 -3 0 53.96 3.15 -5 -3 0 54.70 3.17 5 3 0 47.88 3.07 5 3 0 58.21 3.22 5 3 0 47.49 3.10 5 3 0 49.01 3.07 5 3 0 48.71 3.06 5 3 0 58.73 3.15 -6 -3 0 8.47 0.92 -6 -3 0 6.26 1.08 6 3 0 6.98 0.71 6 3 0 8.49 0.80 6 3 0 7.29 0.81 6 3 0 8.29 0.76 6 3 0 6.38 0.84 6 3 0 9.46 0.88 -7 -3 0 2.37 0.80 -7 -3 0 2.92 0.93 7 3 0 1.84 0.57 7 3 0 4.03 0.65 7 3 0 2.56 0.63 7 3 0 2.85 0.71 7 3 0 2.85 0.65 7 3 0 2.83 0.56 7 3 0 3.32 0.74 -8 -3 0 -0.23 0.79 -8 -3 0 0.24 0.84 -8 -3 0 -0.15 0.65 -8 -3 0 -0.41 1.00 -8 -3 0 0.93 0.78 8 3 0 0.49 0.53 8 3 0 -0.23 0.68 8 3 0 -0.53 0.53 8 3 0 -0.56 0.62 8 3 0 -0.15 0.96 8 3 0 -0.13 0.70 8 3 0 -0.64 0.60 8 3 0 0.55 0.71 8 3 0 -0.32 0.63 -9 -3 0 72.74 4.60 -9 -3 0 72.17 4.53 -9 -3 0 77.65 4.79 9 3 0 68.08 4.88 9 3 0 80.28 4.41 9 3 0 78.48 4.52 9 3 0 76.12 4.44 9 3 0 75.44 4.63 9 3 0 75.80 4.47 9 3 0 74.57 4.57 -10 -3 0 10.69 1.25 10 3 0 8.94 0.98 10 3 0 7.52 1.19 10 3 0 8.46 1.08 10 3 0 9.59 1.25 10 3 0 7.33 1.41 10 3 0 10.79 1.16 10 3 0 7.44 1.25 10 3 0 8.19 1.25 -11 -3 0 52.63 3.33 -11 -3 0 49.09 3.34 11 3 0 43.60 3.78 11 3 0 47.94 3.50 11 3 0 47.13 3.06 11 3 0 52.48 3.30 11 3 0 49.42 3.46 11 3 0 51.60 3.40 11 3 0 47.02 3.35 -12 -3 0 0.07 0.96 -12 -3 0 1.06 1.11 12 3 0 0.46 1.06 12 3 0 -0.08 0.82 12 3 0 1.65 1.03 12 3 0 -2.89 1.74 12 3 0 -0.12 1.08 -13 -3 0 11.80 1.54 -13 -3 0 11.16 1.39 13 3 0 9.57 1.51 13 3 0 12.81 1.47 13 3 0 10.46 2.07 13 3 0 11.44 1.58 13 3 0 9.94 1.26 -14 -3 0 -2.15 1.06 -14 -3 0 -1.89 1.19 14 3 0 0.51 1.31 14 3 0 -1.07 0.93 14 3 0 -1.56 1.21 14 3 0 -1.24 1.12 -15 -3 0 -1.64 1.11 -15 -3 0 0.01 1.30 15 3 0 -0.07 0.99 15 3 0 1.70 1.26 15 3 0 -1.22 1.37 -5 -4 0 -0.49 0.58 -5 -4 0 -0.11 0.62 -5 -4 0 0.11 0.57 -5 -4 0 -0.06 0.54 -5 -4 0 0.47 0.49 -5 -4 0 -0.36 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-2.67 1.42 2 -3 16 0.99 1.40 -2 3 -16 -0.42 1.44 3 -3 16 0.36 0.83 3 -3 16 -0.03 1.20 3 -3 16 -0.57 0.77 -3 3 -16 -2.78 1.25 -3 3 -16 1.69 1.20 4 -3 16 2.48 0.99 4 -3 16 1.99 0.94 4 -3 16 1.82 1.21 -4 3 -16 3.02 1.05 -4 3 -16 2.85 1.38 -4 3 -16 3.49 1.29 5 -3 16 50.04 3.34 5 4 -16 -1.23 1.86 5 4 -16 0.20 1.17 4 4 -16 -1.58 1.96 4 4 -16 0.81 1.15 -3 -4 16 -1.15 1.69 3 4 -16 -0.71 1.79 3 4 -16 0.36 1.16 -2 -4 16 0.38 1.77 2 4 -16 0.80 1.09 2 4 -16 -1.57 1.70 -1 -4 16 -0.51 1.70 1 4 -16 -1.05 1.68 1 4 -16 0.24 1.07 0 -4 16 57.04 4.59 0 4 -16 56.72 4.53 1 -4 16 0.87 2.78 1 -4 16 -0.68 1.42 -1 4 -16 -0.08 1.45 2 -4 16 20.33 3.22 2 -4 16 17.82 2.33 -2 4 -16 18.92 2.55 1 0 -17 1.41 0.99 -1 0 17 0.43 0.99 -1 0 17 0.02 0.83 1 0 -17 -0.88 0.93 -1 0 17 1.21 0.81 -1 0 17 0.24 0.68 1 0 -17 0.38 0.89 1 0 -17 -0.26 0.94 0 0 -17 -0.17 0.81 0 0 17 -0.63 0.83 0 0 17 0.19 0.81 0 0 -17 0.70 1.03 0 0 -17 0.96 0.79 0 0 17 0.22 0.86 0 0 -17 0.56 1.05 -1 0 -17 -0.04 0.72 -1 0 -17 1.34 1.20 -1 0 -17 1.71 1.08 1 0 17 0.20 0.91 1 0 17 -1.11 0.75 2 0 17 0.52 0.84 2 0 17 0.29 0.95 -2 0 -17 0.56 0.68 -2 0 -17 -1.42 1.12 -2 0 -17 0.37 0.88 3 0 17 -0.84 0.97 4 0 17 0.73 0.77 4 0 17 -0.11 1.07 5 0 17 -0.83 1.20 5 0 17 -0.86 0.95 6 0 17 -0.12 1.25 6 0 17 -0.37 1.05 -4 -1 17 26.16 2.23 4 1 -17 29.65 2.20 4 1 -17 23.01 2.17 -3 -1 17 0.42 1.12 3 1 -17 -1.11 0.98 3 1 -17 -0.45 1.02 -2 -1 17 1.76 1.04 2 1 -17 0.36 0.91 2 1 -17 0.51 0.94 1 1 -17 0.09 0.85 0 1 -17 0.07 1.25 0 1 -17 -0.68 0.82 1 -1 17 0.37 0.72 1 -1 17 -0.63 0.77 -1 1 -17 0.13 0.79 -1 1 -17 -0.04 1.05 2 -1 17 1.80 0.92 -2 -1 -17 2.52 1.32 2 -1 17 1.40 0.80 -2 -1 -17 2.79 1.34 2 1 17 1.97 1.22 -2 1 -17 0.99 0.94 -2 1 -17 0.71 0.72 2 1 17 1.77 1.36 -3 -1 -17 -0.55 1.28 3 -1 17 -0.62 0.79 3 -1 17 0.00 0.73 -3 -1 -17 0.95 1.39 3 -1 17 -0.23 0.75 3 -1 17 0.15 0.93 3 1 17 -1.67 1.03 3 1 17 -1.78 1.10 4 -1 17 5.56 1.20 -4 -1 -17 3.95 1.47 4 -1 17 4.29 1.00 4 1 17 5.28 1.30 5 -1 17 0.02 1.10 5 -1 17 -1.29 0.93 -5 -1 -17 -0.97 1.45 5 1 17 -0.83 1.23 6 -1 17 49.17 3.44 -6 -1 -17 53.58 4.08 6 -1 17 52.51 3.67 6 1 17 50.20 3.50 6 1 17 52.29 3.69 -6 -2 17 0.41 1.29 6 2 -17 0.44 1.13 6 2 -17 1.56 1.24 -5 -2 17 4.35 1.36 5 2 -17 3.28 1.74 5 2 -17 4.12 1.21 5 2 -17 2.83 1.19 4 2 -17 0.21 1.06 4 2 -17 -0.79 1.48 3 2 -17 2.91 1.61 3 2 -17 3.55 1.13 2 2 -17 -0.97 0.94 2 2 -17 1.90 1.51 1 2 -17 21.88 2.54 1 2 -17 25.30 1.93 0 2 -17 0.87 0.98 0 2 -17 0.11 1.37 -1 2 -17 8.49 1.12 -1 2 -17 9.39 1.75 -2 2 -17 0.88 1.30 -2 2 -17 -0.59 1.12 4 -2 17 -0.02 0.90 4 -2 17 0.00 1.11 -5 -2 -17 9.85 1.90 5 -2 17 7.62 1.23 -5 -2 -17 9.15 1.86 5 2 17 9.28 1.69 5 2 17 9.93 1.65 5 3 -17 1.62 1.21 5 3 -17 0.90 1.88 4 3 -17 0.74 1.21 4 3 -17 0.40 1.74 3 3 -17 1.58 1.68 3 3 -17 0.91 1.17 2 3 -17 7.53 1.45 2 3 -17 9.71 2.00 1 3 -17 2.19 1.66 1 3 -17 2.73 1.08 0 3 -17 0.60 1.56 -1 3 -17 -0.03 1.52 -2 3 -17 35.68 3.14 -3 3 -17 -2.51 1.39 0 0 -18 23.90 1.95 0 0 -18 22.09 2.10 -1 0 -18 -1.18 1.10 1 0 18 2.00 0.82 -1 0 -18 -0.42 0.78 1 0 18 -0.35 0.91 -1 0 -18 -0.61 0.94 2 0 18 0.11 1.02 3 0 18 2.20 1.11 -4 -1 18 1.05 1.18 4 1 -18 0.46 1.16 4 1 -18 -0.46 1.06 -3 -1 18 -0.61 1.07 3 1 -18 1.73 1.08 3 1 -18 -0.32 1.00 2 1 -18 1.35 1.16 1 1 -18 0.34 0.94 0 1 -18 1.32 0.91 -1 1 -18 11.47 1.22 -1 1 -18 11.78 1.50 3 -1 18 2.07 1.07 -3 -1 -18 1.42 1.45 -3 -1 -18 1.26 1.41 3 1 18 2.42 1.23 3 1 18 0.65 1.21 3 2 -18 -0.20 1.09 2 2 -18 0.18 1.04 2 2 -18 -0.01 1.49 1 2 -18 0.79 1.02 1 2 -18 1.20 1.49 0 2 -18 0.43 1.44 0 2 -18 -0.54 0.92 -1 2 -18 0.06 0.91 -1 2 -18 -0.66 1.28 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 43070 _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 O001 O 0.8246(2) 0.5958(6) 0.35549(19) 0.0571(14) Uani 1 1 d . . . . . O002 O 0.6819(2) 0.6025(6) 0.64829(19) 0.0542(13) Uani 1 1 d . . . . . O003 O 0.5277(2) 0.4881(5) 0.81246(16) 0.0529(13) Uani 1 1 d . . . . . O004 O 0.66446(18) 0.4175(5) 0.83326(15) 0.0544(12) Uani 1 1 d . . . . . O005 O 0.9264(2) 0.1148(6) 0.50972(17) 0.0623(14) Uani 1 1 d . . . . . O006 O 0.5675(2) 0.1244(6) 0.48678(18) 0.0606(14) Uani 1 1 d . . . . . O007 O 0.9767(2) 0.4640(5) 0.18054(16) 0.0549(13) Uani 1 1 d . . . . . N008 N 0.7647(2) 0.9302(6) 0.4657(2) 0.0299(11) Uani 1 1 d . . . . . O009 O 1.1190(2) 0.3101(6) 0.33961(19) 0.0706(14) Uani 1 1 d . . . . . N00A N 0.8350(2) 0.2579(5) 0.30115(19) 0.0309(12) Uani 1 1 d . . . . . O00B O 1.0333(2) 0.2828(5) 0.49177(17) 0.0610(13) Uani 1 1 d . . . . . O00C O 0.83782(19) 0.4069(5) 0.16181(16) 0.0622(13) Uani 1 1 d . . . . . O00D O 0.4605(2) 0.2929(5) 0.50449(17) 0.0621(13) Uani 1 1 d . . . . . N00E N 0.7308(2) 0.9379(5) 0.5364(2) 0.0307(11) Uani 1 1 d . . . . . O00F O 0.4489(2) 0.5840(7) 0.6580(2) 0.0772(18) Uani 1 1 d . . . . . N00G N 0.6875(2) 0.7449(7) 0.6323(2) 0.0378(14) Uani 1 1 d . . . . . O00H O 0.8225(2) 0.4371(6) 0.52268(19) 0.0730(15) Uani 1 1 d . . . . . N00I N 0.8480(2) 0.2044(5) 0.37456(17) 0.0328(12) Uani 1 1 d . . . . . O00J O 0.6850(2) 0.4299(6) 0.4872(2) 0.0694(14) Uani 1 1 d . . . . . N00K N 0.6427(2) 0.2028(6) 0.6279(2) 0.0320(12) Uani 1 1 d . . . . . N00L N 0.8139(3) 0.7378(7) 0.3697(2) 0.0399(14) Uani 1 1 d . . . . . N00M N 0.6628(2) 0.2529(5) 0.70025(19) 0.0304(12) Uani 1 1 d . . . . . N00N N 0.4451(3) 0.4374(8) 0.6587(2) 0.0461(15) Uani 1 1 d . . . . . N00O N 0.5955(2) 0.4219(5) 0.79400(18) 0.0344(12) Uani 1 1 d . . . . . N00P N 0.9069(2) 0.4087(5) 0.20016(18) 0.0368(13) Uani 1 1 d . . . . . O00Q O 0.6655(3) 0.8580(6) 0.67327(19) 0.0732(14) Uani 1 1 d . . . . . O00R O 0.8302(3) 0.8519(6) 0.32688(19) 0.0741(14) Uani 1 1 d . . . . . N00S N 0.7528(3) 0.5017(7) 0.50367(19) 0.0402(11) Uani 1 1 d . . . . . N00T N 0.9654(2) 0.2128(6) 0.4717(2) 0.0430(14) Uani 1 1 d . . . . . O00U O 0.3788(2) 0.3555(6) 0.65818(19) 0.0735(15) Uani 1 1 d . . . . . C00V C 0.7225(2) 0.7847(7) 0.5572(2) 0.0280(13) Uani 1 1 d . . . . . C00W C 0.7778(2) 0.7770(7) 0.4434(2) 0.0275(13) Uani 1 1 d . . . . . N00X N 0.5279(2) 0.2204(6) 0.5249(2) 0.0418(13) Uani 1 1 d . . . . . C00Y C 0.5944(2) 0.3434(6) 0.7193(2) 0.0268(13) Uani 1 1 d . . . . . N00Z N 1.0580(3) 0.4063(7) 0.3351(2) 0.0438(15) Uani 1 1 d . . . . . C010 C 0.5635(3) 0.2589(6) 0.6023(2) 0.0282(13) Uani 1 1 d . . . . . C011 C 0.9295(2) 0.2501(6) 0.3940(2) 0.0278(13) Uani 1 1 d . . . . . O012 O 1.0631(2) 0.5511(7) 0.3311(2) 0.0785(18) Uani 1 1 d . . . . . C013 C 0.7515(3) 0.6769(7) 0.5017(2) 0.0285(11) Uani 1 1 d . . . . . C014 C 0.9692(2) 0.3337(6) 0.3355(2) 0.0307(14) Uani 1 1 d . . . . . C015 C 0.9061(2) 0.3369(6) 0.2765(2) 0.0277(13) Uani 1 1 d . . . . . C016 C 0.5297(2) 0.3496(6) 0.6596(2) 0.0272(13) Uani 1 1 d . . . . . H008 H 0.784(3) 1.030(7) 0.433(2) 0.059(15) Uiso 1 1 d . . . . . H00A H 0.780(3) 0.250(6) 0.273(2) 0.059(14) Uiso 1 1 d . . . . . H00K H 0.673(4) 0.112(9) 0.602(3) 0.10(2) Uiso 1 1 d . . . . . 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 O001 0.074(3) 0.036(5) 0.062(2) -0.014(2) 0.0117(18) 0.013(2) O002 0.071(2) 0.035(4) 0.057(2) 0.015(2) 0.0105(17) -0.011(2) O003 0.049(2) 0.067(4) 0.0422(17) -0.0113(19) 0.0041(16) 0.0210(18) O004 0.042(2) 0.080(5) 0.0395(16) -0.0126(18) -0.0135(14) 0.0014(15) O005 0.050(2) 0.086(5) 0.050(2) 0.034(2) 0.0000(18) -0.0088(19) O006 0.064(3) 0.064(5) 0.054(2) -0.033(2) -0.0034(19) 0.0074(19) O007 0.047(2) 0.072(4) 0.0459(18) 0.017(2) 0.0042(16) -0.0182(17) N008 0.031(2) 0.028(4) 0.0306(19) 0.000(2) 0.0015(15) -0.0024(17) O009 0.028(2) 0.116(5) 0.068(2) 0.009(2) 0.0029(18) 0.0081(19) N00A 0.031(2) 0.029(4) 0.0319(18) -0.0023(19) -0.0033(17) -0.0024(16) O00B 0.044(2) 0.087(5) 0.0510(19) 0.018(2) -0.0157(16) -0.0176(18) O00C 0.046(2) 0.096(5) 0.0432(18) 0.0248(19) -0.0138(16) -0.0085(17) O00D 0.046(2) 0.093(5) 0.0454(18) -0.013(2) -0.0124(16) 0.0175(19) N00E 0.033(2) 0.030(4) 0.0291(19) 0.000(2) 0.0017(15) -0.0018(17) O00F 0.089(3) 0.061(5) 0.080(3) -0.019(4) -0.020(2) 0.040(3) N00G 0.041(2) 0.032(5) 0.041(2) 0.004(3) 0.0080(19) -0.003(2) O00H 0.076(3) 0.057(5) 0.084(3) -0.001(2) -0.017(2) 0.024(2) N00I 0.031(2) 0.038(4) 0.0287(18) 0.0028(19) -0.0017(16) -0.0001(15) O00J 0.075(3) 0.046(5) 0.087(2) 0.000(2) -0.007(2) -0.026(2) N00K 0.032(2) 0.026(5) 0.038(2) -0.004(2) 0.0019(18) 0.0029(16) N00L 0.049(3) 0.035(5) 0.036(2) -0.002(3) 0.005(2) 0.003(2) N00M 0.034(2) 0.027(4) 0.0301(18) -0.0001(19) 0.0001(16) 0.0047(16) N00N 0.041(3) 0.063(5) 0.033(2) -0.014(3) -0.0071(19) 0.016(2) N00O 0.036(2) 0.036(4) 0.0313(19) -0.0033(19) 0.0011(17) 0.0015(17) N00P 0.037(2) 0.043(5) 0.031(2) 0.002(2) 0.0001(18) -0.0026(18) O00Q 0.122(3) 0.045(5) 0.056(2) 0.000(2) 0.041(2) 0.007(2) O00R 0.125(3) 0.049(5) 0.052(2) 0.004(2) 0.043(2) 0.005(2) N00S 0.052(3) 0.031(4) 0.037(2) -0.001(3) 0.0006(18) -0.004(2) N00T 0.032(2) 0.060(5) 0.036(2) 0.014(2) -0.0004(19) 0.0015(19) O00U 0.029(2) 0.124(5) 0.067(2) -0.002(2) -0.0012(18) -0.0008(19) C00V 0.024(2) 0.025(4) 0.035(2) 0.000(3) 0.0018(19) -0.0038(18) C00W 0.028(3) 0.025(5) 0.029(2) -0.001(2) -0.0018(19) 0.0023(19) N00X 0.035(3) 0.050(5) 0.040(2) -0.012(2) -0.0021(19) -0.0008(19) C00Y 0.028(3) 0.024(5) 0.028(2) -0.001(2) 0.0034(19) -0.0039(18) N00Z 0.040(3) 0.057(5) 0.034(2) 0.012(3) -0.0027(18) -0.012(2) C010 0.036(3) 0.020(5) 0.029(2) -0.004(2) -0.0007(19) -0.0015(19) C011 0.033(3) 0.018(5) 0.032(2) 0.001(2) 0.0000(19) 0.0035(18) O012 0.091(3) 0.057(5) 0.084(3) 0.031(3) -0.031(2) -0.042(3) C013 0.025(2) 0.024(4) 0.037(2) 0.001(3) -0.0016(19) 0.004(2) C014 0.024(2) 0.033(5) 0.034(2) 0.000(2) -0.0027(19) -0.0031(18) C015 0.032(3) 0.022(5) 0.030(2) 0.000(2) -0.0009(19) 0.0000(18) C016 0.024(3) 0.023(5) 0.034(2) 0.002(2) 0.0019(19) -0.0015(17) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' N N 0.0061 0.0033 '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' 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 N00E N008 C00W 111.8(4) . . ? N00E N008 H008 125(3) . . ? C00W N008 H008 123(3) . . ? N00I N00A H00A 123(2) . . ? C015 N00A N00I 111.5(3) . . ? C015 N00A H00A 125(2) . . ? C00V N00E N008 104.1(4) . . ? O002 N00G O00Q 126.1(5) . . ? O002 N00G C00V 116.8(5) . . ? O00Q N00G C00V 117.1(6) . . ? C011 N00I N00A 104.1(3) . . ? N00M N00K C010 111.5(3) . . ? N00M N00K H00K 124(3) . . ? C010 N00K H00K 123(3) . . ? O001 N00L O00R 126.4(5) . . ? O001 N00L C00W 117.0(5) . . ? O00R N00L C00W 116.6(6) . . ? C00Y N00M N00K 104.7(3) . . ? O00F N00N C016 116.8(4) . . ? O00U N00N O00F 126.8(5) . . ? O00U N00N C016 116.4(6) . . ? O003 N00O O004 125.5(4) . . ? O003 N00O C00Y 117.1(3) . . ? O004 N00O C00Y 117.4(3) . . ? O007 N00P O00C 126.6(4) . . ? O007 N00P C015 116.6(3) . . ? O00C N00P C015 116.9(3) . . ? O00H N00S C013 117.1(4) . . ? O00J N00S O00H 124.5(6) . . ? O00J N00S C013 118.3(4) . . ? O005 N00T O00B 126.2(3) . . ? O005 N00T C011 117.7(4) . . ? O00B N00T C011 116.1(4) . . ? N00E C00V N00G 119.9(5) . . ? N00E C00V C013 113.1(4) . . ? C013 C00V N00G 127.0(6) . . ? N008 C00W N00L 122.1(5) . . ? N008 C00W C013 108.1(4) . . ? C013 C00W N00L 129.8(6) . . ? O006 N00X O00D 126.5(3) . . ? O006 N00X C010 117.8(4) . . ? O00D N00X C010 115.6(4) . . ? N00M C00Y N00O 119.4(3) . . ? N00M C00Y C016 111.9(4) . . ? C016 C00Y N00O 128.7(4) . . ? O009 N00Z C014 115.0(6) . . ? O012 N00Z O009 127.2(5) . . ? O012 N00Z C014 117.8(4) . . ? N00K C010 N00X 121.4(4) . . ? N00K C010 C016 108.1(3) . . ? C016 C010 N00X 130.5(4) . . ? N00I C011 N00T 118.9(4) . . ? N00I C011 C014 112.9(3) . . ? C014 C011 N00T 128.2(4) . . ? C00V C013 N00S 129.0(5) . . ? C00W C013 N00S 128.0(5) . . ? C00W C013 C00V 102.9(5) . . ? C011 C014 N00Z 129.2(3) . . ? C015 C014 N00Z 127.0(4) . . ? C015 C014 C011 103.8(3) . . ? N00A C015 N00P 121.6(3) . . ? N00A C015 C014 107.6(4) . . ? C014 C015 N00P 130.8(4) . . ? C00Y C016 N00N 127.8(4) . . ? C010 C016 N00N 128.3(3) . . ? C010 C016 C00Y 103.9(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O001 N00L 1.208(6) . ? O002 N00G 1.210(6) . ? O003 N00O 1.213(4) . ? O004 N00O 1.218(4) . ? O005 N00T 1.206(5) . ? O006 N00X 1.201(5) . ? O007 N00P 1.208(4) . ? N008 N00E 1.335(5) . ? N008 C00W 1.337(6) . ? N008 H008 1.04(5) . ? O009 N00Z 1.215(6) . ? N00A N00I 1.341(4) . ? N00A C015 1.339(5) . ? N00A H00A 0.94(4) . ? O00B N00T 1.215(4) . ? O00C N00P 1.211(4) . ? O00D N00X 1.219(4) . ? N00E C00V 1.321(6) . ? O00F N00N 1.210(6) . ? N00G O00Q 1.220(6) . ? N00G C00V 1.449(6) . ? O00H N00S 1.214(5) . ? N00I C011 1.318(5) . ? O00J N00S 1.206(5) . ? N00K N00M 1.331(5) . ? N00K C010 1.341(5) . ? N00K H00K 0.99(6) . ? N00L O00R 1.224(6) . ? N00L C00W 1.432(6) . ? N00M C00Y 1.326(5) . ? N00N O00U 1.208(6) . ? N00N C016 1.468(6) . ? N00O C00Y 1.434(5) . ? N00P C015 1.436(5) . ? N00S C013 1.445(7) . ? N00T C011 1.451(5) . ? C00V C013 1.385(7) . ? C00W C013 1.368(7) . ? N00X C010 1.447(5) . ? C00Y C016 1.388(5) . ? N00Z O012 1.198(6) . ? N00Z C014 1.469(6) . ? C010 C016 1.351(6) . ? C011 C014 1.375(6) . ? C014 C015 1.363(5) . ? 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 O001 N00L C00W N008 178.8(4) . . . . ? O001 N00L C00W C013 -1.1(6) . . . . ? O002 N00G C00V N00E -179.6(3) . . . . ? O002 N00G C00V C013 -0.9(6) . . . . ? O003 N00O C00Y N00M -171.9(5) . . . . ? O003 N00O C00Y C016 9.3(8) . . . . ? O004 N00O C00Y N00M 8.6(7) . . . . ? O004 N00O C00Y C016 -170.2(5) . . . . ? O005 N00T C011 N00I 14.3(8) . . . . ? O005 N00T C011 C014 -167.4(6) . . . . ? O006 N00X C010 N00K 6.7(9) . . . . ? O006 N00X C010 C016 -173.5(6) . . . . ? O007 N00P C015 N00A -173.3(4) . . . . ? O007 N00P C015 C014 7.6(8) . . . . ? N008 N00E C00V N00G 179.7(3) . . . . ? N008 N00E C00V C013 0.8(4) . . . . ? N008 C00W C013 N00S 179.6(4) . . . . ? N008 C00W C013 C00V 0.4(4) . . . . ? O009 N00Z C014 C011 65.6(7) . . . . ? O009 N00Z C014 C015 -115.5(6) . . . . ? N00A N00I C011 N00T 179.3(4) . . . . ? N00A N00I C011 C014 0.8(5) . . . . ? O00B N00T C011 N00I -166.7(4) . . . . ? O00B N00T C011 C014 11.5(8) . . . . ? O00C N00P C015 N00A 6.3(7) . . . . ? O00C N00P C015 C014 -172.9(5) . . . . ? O00D N00X C010 N00K -171.8(5) . . . . ? O00D N00X C010 C016 8.0(9) . . . . ? N00E N008 C00W N00L -179.9(3) . . . . ? N00E N008 C00W C013 0.1(4) . . . . ? N00E C00V C013 N00S -179.9(4) . . . . ? N00E C00V C013 C00W -0.8(5) . . . . ? O00F N00N C016 C00Y 67.9(7) . . . . ? O00F N00N C016 C010 -110.6(6) . . . . ? N00G C00V C013 N00S 1.3(7) . . . . ? N00G C00V C013 C00W -179.5(3) . . . . ? O00H N00S C013 C00V -98.7(5) . . . . ? O00H N00S C013 C00W 82.3(5) . . . . ? N00I N00A C015 N00P -178.5(4) . . . . ? N00I N00A C015 C014 0.9(6) . . . . ? N00I C011 C014 N00Z 178.8(5) . . . . ? N00I C011 C014 C015 -0.3(6) . . . . ? O00J N00S C013 C00V 80.6(6) . . . . ? O00J N00S C013 C00W -98.3(5) . . . . ? N00K N00M C00Y N00O -178.1(4) . . . . ? N00K N00M C00Y C016 0.8(6) . . . . ? N00K C010 C016 N00N 179.3(5) . . . . ? N00K C010 C016 C00Y 0.5(6) . . . . ? N00L C00W C013 N00S -0.5(7) . . . . ? N00L C00W C013 C00V -179.6(4) . . . . ? N00M N00K C010 N00X 179.8(5) . . . . ? N00M N00K C010 C016 0.0(6) . . . . ? N00M C00Y C016 N00N -179.7(5) . . . . ? N00M C00Y C016 C010 -0.9(6) . . . . ? N00O C00Y C016 N00N -0.8(8) . . . . ? N00O C00Y C016 C010 178.0(5) . . . . ? O00Q N00G C00V N00E 1.2(6) . . . . ? O00Q N00G C00V C013 179.9(4) . . . . ? O00R N00L C00W N008 -1.7(6) . . . . ? O00R N00L C00W C013 178.3(4) . . . . ? N00T C011 C014 N00Z 0.5(9) . . . . ? N00T C011 C014 C015 -178.6(5) . . . . ? O00U N00N C016 C00Y -112.6(5) . . . . ? O00U N00N C016 C010 68.9(7) . . . . ? C00W N008 N00E C00V -0.5(4) . . . . ? N00X C010 C016 N00N -0.5(10) . . . . ? N00X C010 C016 C00Y -179.3(5) . . . . ? N00Z C014 C015 N00A -179.5(5) . . . . ? N00Z C014 C015 N00P -0.2(9) . . . . ? C010 N00K N00M C00Y -0.5(6) . . . . ? C011 C014 C015 N00A -0.4(6) . . . . ? C011 C014 C015 N00P 178.9(5) . . . . ? O012 N00Z C014 C011 -113.8(6) . . . . ? O012 N00Z C014 C015 65.1(7) . . . . ? C015 N00A N00I C011 -1.0(5) . . . . ?