#------------------------------------------------------------------------------ #$Date: 2021-09-06 13:28:29 +0300 (Mon, 06 Sep 2021) $ #$Revision: 268669 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243078.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_7243078 loop_ _publ_author_name 'Liu, Yifei' 'Dong, Zhen' 'Yang, Rui' 'Li, Haiyan' 'Liu, Yaxin' 'Ye, Zhiwen' _publ_section_title ; Imino-bridged N-rich energetic materials: C4H3N17 and their derivatives assembled from the powerful combination of four tetrazoles ; _journal_issue 31 _journal_name_full CrystEngComm _journal_page_first 5377 _journal_page_last 5384 _journal_paper_doi 10.1039/D1CE00674F _journal_volume 23 _journal_year 2021 _chemical_formula_moiety 'C4 N17, 3(C H6 N3)' _chemical_formula_sum 'C7 H18 N26' _chemical_formula_weight 466.47 _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 _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2021-04-21 deposited with the CCDC. 2021-06-16 downloaded from the CCDC. ; _cell_angle_alpha 70.681(5) _cell_angle_beta 89.167(6) _cell_angle_gamma 71.541(5) _cell_formula_units_Z 2 _cell_length_a 7.2340(13) _cell_length_b 10.5985(19) _cell_length_c 13.966(3) _cell_measurement_reflns_used 8539 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.71 _cell_measurement_theta_min 2.18 _cell_volume 953.6(3) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX3' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 10.42 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device_type 'Bruker D8 QUEST PHOTON 100' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_unetI/netI 0.0293 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 14916 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.948 _diffrn_reflns_theta_min 2.157 _diffrn_source.source 'Ius 2.0' _diffrn_source.type microfocus _exptl_absorpt_coefficient_mu 0.126 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6921 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.625 _exptl_crystal_description block _exptl_crystal_F_000 484 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.190 _refine_diff_density_max 0.259 _refine_diff_density_min -0.313 _refine_diff_density_rms 0.041 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 4501 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0406 _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^)+(0.0499P)^2^+0.2487P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0971 _refine_ls_wR_factor_ref 0.1047 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3621 _reflns_number_total 4501 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ce00674f2.cif _cod_data_source_block LYF210420_a _cod_depositor_comments 'Adding full bibliography for 7243073--7243078.cif.' _cod_database_code 7243078 _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_min 0.973 _shelx_estimated_absorpt_t_max 0.976 _shelx_res_file ; TITL LYF210420_a.res in P-1 LYF210420_a.res created by SHELXL-2018/3 at 08:27:24 on 21-Apr-2021 CELL 0.71073 7.2340 10.5985 13.9660 70.681 89.167 71.541 ZERR 2.00 0.0013 0.0019 0.0026 0.005 0.006 0.005 LATT 1 SFAC C H N UNIT 14 36 52 L.S. 10 omit 0 0 1 omit 0 2 1 ACTA BOND $H FMAP 2 PLAN -5 CONF HTAB N18 N9 EQIV $1 -x+1, -y+1, -z+1 HTAB N18 N14_$1 HTAB N18 N15_$1 HTAB N19 N8 EQIV $2 x-1, y+1, z HTAB N19 N3_$2 HTAB N20 N2_$2 EQIV $3 -x+1, -y+2, -z+1 HTAB N20 N26_$3 HTAB N20 N14_$1 EQIV $4 -x+2, -y+1, -z HTAB N21 N4_$4 HTAB N21 N17 HTAB N22 N3_$4 EQIV $5 x, y+1, z HTAB N22 N2_$5 HTAB N23 N16 HTAB N23 N10_$5 HTAB N23 N11_$5 HTAB N24 N15 HTAB N24 N16 HTAB N24 N11_$5 HTAB N25 N15 EQIV $6 x, y, z+1 HTAB N25 N6_$6 HTAB N26 N12_$5 HTAB N26 N20_$3 HTAB N26 N6_$6 HTAB N26 N7_$6 size 0.22 0.20 0.19 TEMP 23.000 WGHT 0.049900 0.248700 FVAR 1.40983 C1 1 0.831077 0.310292 0.142277 11.00000 0.03270 0.02273 = 0.02445 -0.00866 0.00568 -0.00841 C2 1 0.705532 0.557185 0.007417 11.00000 0.03173 0.02361 = 0.02136 -0.00836 0.00408 -0.00822 C3 1 0.778353 0.235987 0.309059 11.00000 0.03460 0.02325 = 0.02289 -0.00825 0.00414 -0.00781 C4 1 0.757351 0.358329 0.440614 11.00000 0.03539 0.02359 = 0.02235 -0.00751 0.00587 -0.00901 N1 3 0.776208 0.343373 0.225045 11.00000 0.04314 0.02291 = 0.02075 -0.00770 0.00726 -0.00861 N2 3 0.931052 0.185168 0.132113 11.00000 0.04610 0.02533 = 0.02881 -0.01122 0.01030 -0.00517 N3 3 0.959984 0.213010 0.032064 11.00000 0.05257 0.02919 = 0.03213 -0.01382 0.01399 -0.00633 N4 3 0.885332 0.344909 -0.020846 11.00000 0.04909 0.02936 = 0.02731 -0.01514 0.01302 -0.00742 N5 3 0.800914 0.409869 0.046235 11.00000 0.03696 0.02343 = 0.02000 -0.00951 0.00791 -0.00642 N6 3 0.717257 0.631574 -0.087865 11.00000 0.06494 0.02844 = 0.02675 -0.00484 0.01280 -0.00660 N7 3 0.610067 0.765211 -0.096682 11.00000 0.06550 0.02762 = 0.03280 -0.00472 0.00877 -0.00595 N8 3 0.540807 0.766622 -0.010552 11.00000 0.05542 0.02570 = 0.03391 -0.00779 0.00683 -0.00312 N9 3 0.599018 0.633648 0.058551 11.00000 0.05205 0.02588 = 0.02827 -0.00857 0.01047 -0.00279 N10 3 0.786475 0.102486 0.322138 11.00000 0.06214 0.02630 = 0.02869 -0.00911 0.00834 -0.01920 N11 3 0.771907 0.040950 0.422288 11.00000 0.07721 0.02948 = 0.03224 -0.00801 0.01024 -0.02468 N12 3 0.756953 0.123798 0.473399 11.00000 0.06643 0.02674 = 0.02671 -0.00364 0.00878 -0.02049 N13 3 0.762268 0.248531 0.404289 11.00000 0.04482 0.02231 = 0.01979 -0.00445 0.00582 -0.01212 N14 3 0.750526 0.340150 0.538979 11.00000 0.06756 0.03612 = 0.02436 -0.01262 0.01161 -0.02229 N15 3 0.748546 0.465478 0.543893 11.00000 0.07029 0.04066 = 0.03327 -0.01962 0.01386 -0.02410 N16 3 0.755435 0.550174 0.453002 11.00000 0.06408 0.03298 = 0.03574 -0.01703 0.01223 -0.01866 N17 3 0.762580 0.484308 0.384372 11.00000 0.05824 0.02523 = 0.02804 -0.00969 0.00985 -0.01460 C5 1 0.314857 0.842729 0.205610 11.00000 0.03255 0.02603 = 0.02750 -0.00817 0.00251 -0.00724 N18 3 0.396666 0.703782 0.232325 11.00000 0.05104 0.02499 = 0.03210 -0.00593 0.01137 -0.00650 AFIX 93 H18A 2 0.456387 0.667355 0.189175 11.00000 -1.20000 H18B 2 0.390142 0.649855 0.292846 11.00000 -1.20000 AFIX 0 N19 3 0.324961 0.925337 0.112754 11.00000 0.05946 0.02542 = 0.02999 -0.00633 0.01214 -0.00228 AFIX 93 H19A 2 0.384709 0.888829 0.069649 11.00000 -1.20000 H19B 2 0.271801 1.015700 0.095324 11.00000 -1.20000 AFIX 0 N20 3 0.222394 0.899450 0.272098 11.00000 0.05213 0.02909 = 0.02800 -0.01000 0.00802 -0.00668 AFIX 93 H20A 2 0.169314 0.989834 0.254537 11.00000 -1.20000 H20B 2 0.215664 0.845755 0.332666 11.00000 -1.20000 AFIX 0 C6 1 0.832484 0.806669 0.209226 11.00000 0.03896 0.03266 = 0.02693 -0.01130 0.00401 -0.01657 N21 3 0.882898 0.676275 0.207858 11.00000 0.06003 0.03107 = 0.03014 -0.01213 0.01474 -0.01917 AFIX 93 H21A 2 0.932160 0.657724 0.155679 11.00000 -1.20000 H21B 2 0.866490 0.609848 0.259147 11.00000 -1.20000 AFIX 0 N22 3 0.857391 0.909124 0.130615 11.00000 0.06175 0.03031 = 0.03505 -0.01186 0.01346 -0.01898 AFIX 93 H22A 2 0.906613 0.890937 0.078314 11.00000 -1.20000 H22B 2 0.824378 0.993987 0.131756 11.00000 -1.20000 AFIX 0 N23 3 0.755221 0.835946 0.289001 11.00000 0.07417 0.04172 = 0.03582 -0.02110 0.01927 -0.02543 AFIX 93 H23A 2 0.737709 0.769891 0.340187 11.00000 -1.20000 H23B 2 0.722516 0.921031 0.289664 11.00000 -1.20000 AFIX 0 C7 1 0.732089 0.743198 0.644128 11.00000 0.04016 0.03005 = 0.02929 -0.01116 0.00497 -0.01353 N24 3 0.762144 0.763839 0.547688 11.00000 0.08893 0.03324 = 0.03007 -0.01318 0.01467 -0.02932 AFIX 93 H24A 2 0.779386 0.696057 0.524049 11.00000 -1.20000 H24B 2 0.764521 0.845092 0.508376 11.00000 -1.20000 AFIX 0 N25 3 0.728383 0.619110 0.704391 11.00000 0.07430 0.03287 = 0.03113 -0.01237 0.01620 -0.02398 AFIX 93 H25A 2 0.745596 0.551204 0.680886 11.00000 -1.20000 H25B 2 0.708746 0.605833 0.767320 11.00000 -1.20000 AFIX 0 N26 3 0.707320 0.848569 0.679824 11.00000 0.07245 0.03313 = 0.03406 -0.01564 0.00827 -0.01992 AFIX 93 H26A 2 0.688685 0.835852 0.742803 11.00000 -1.20000 H26B 2 0.709929 0.929459 0.639939 11.00000 -1.20000 AFIX 0 HKLF 4 1 1 0 0 0 1 0 0 0 1 REM LYF210420_a.res in P-1 REM wR2 = 0.1047, GooF = S = 1.030, Restrained GooF = 1.030 for all data REM R1 = 0.0406 for 3621 Fo > 4sig(Fo) and 0.0554 for all 4501 data REM 298 parameters refined using 0 restraints END WGHT 0.0497 0.2497 REM Highest difference peak 0.259, deepest hole -0.313, 1-sigma level 0.041 Q1 1 0.0963 0.9899 0.2410 11.00000 0.05 0.26 Q2 1 0.7537 0.3046 0.4178 11.00000 0.05 0.21 Q3 1 0.7639 0.2535 0.3535 11.00000 0.05 0.18 Q4 1 0.6355 0.8139 0.5242 11.00000 0.05 0.18 Q5 1 0.8257 0.3983 0.4185 11.00000 0.05 0.17 ; _shelx_res_checksum 68158 _shelx_hkl_file ; -1 0 0 531.45 16.60 -1 0 0 506.85 16.00 1 0 0 532.25 16.10 1 0 0 551.44 16.60 1 0 0 514.85 16.50 1 0 0 530.95 16.50 1 0 0 513.95 16.50 -3 0 0 538.05 17.80 3 0 0 569.44 19.50 3 0 0 581.54 19.30 3 0 0 575.54 17.80 3 0 0 556.84 19.00 3 0 0 577.04 19.20 -4 0 0 3586.04 112.09 4 0 0 3691.03 113.89 4 0 0 3733.83 111.89 4 0 0 3685.93 113.39 4 0 0 3791.72 114.49 -5 0 0 150.38 6.10 5 0 0 147.49 7.90 5 0 0 140.89 7.90 5 0 0 161.48 8.80 5 0 0 138.99 5.80 5 0 0 159.38 7.70 -6 0 0 752.92 24.70 6 0 0 714.03 26.60 6 0 0 730.43 24.30 6 0 0 787.82 26.40 6 0 0 823.12 28.70 -7 0 0 13.10 2.40 7 0 0 12.80 4.90 7 0 0 23.00 5.50 7 0 0 13.80 4.10 8 0 0 24.90 7.50 8 0 0 18.60 4.80 8 -1 0 19.50 7.20 7 -1 0 28.60 6.20 7 -1 0 8.40 3.20 -7 1 0 16.20 2.60 6 -1 0 104.79 4.90 6 -1 0 92.29 9.30 6 -1 0 109.79 6.10 6 -1 0 95.69 7.10 -6 1 0 111.29 5.30 5 -1 0 120.19 6.00 5 -1 0 105.39 7.30 5 -1 0 117.99 6.80 5 -1 0 120.59 8.00 5 -1 0 121.49 4.90 -5 1 0 127.99 5.30 4 -1 0 25.80 3.50 4 -1 0 24.20 3.40 4 -1 0 26.20 1.90 4 -1 0 20.40 3.00 4 -1 0 18.70 3.30 -4 1 0 25.60 2.00 3 -1 0 351.16 13.80 3 -1 0 373.06 13.70 3 -1 0 371.66 12.40 3 -1 0 374.96 12.80 3 -1 0 373.06 11.90 -3 1 0 372.46 12.00 2 -1 0 455.65 14.00 2 -1 0 448.76 15.60 2 -1 0 450.65 14.30 2 -1 0 446.56 15.50 2 -1 0 458.35 14.60 -2 1 0 439.86 14.10 1 -1 0 181.48 6.50 1 -1 0 169.58 5.60 1 -1 0 181.48 5.50 1 -1 0 175.68 6.40 -1 1 0 178.18 5.60 -1 1 0 175.88 6.40 -1 1 0 174.18 5.60 0 -1 0 747.23 22.10 0 1 0 779.02 22.10 0 1 0 640.74 21.90 -1 -1 0 1516.95 47.50 -1 -1 0 1597.64 48.40 -1 -1 0 1602.24 47.60 1 1 0 1530.65 47.50 1 1 0 1590.34 47.60 1 1 0 1597.84 48.30 -2 -1 0 5107.39 157.38 2 1 0 5265.67 157.38 -3 -1 0 255.97 8.70 3 1 0 269.87 8.70 3 1 0 253.57 10.20 3 1 0 245.58 9.70 3 1 0 268.77 10.30 -4 -1 0 414.96 13.70 4 1 0 415.16 15.70 4 1 0 421.26 13.60 4 1 0 419.96 15.60 4 1 0 408.56 15.00 4 1 0 401.96 15.30 -5 -1 0 127.19 5.30 5 1 0 127.79 7.40 5 1 0 111.59 6.60 5 1 0 127.19 5.20 5 1 0 121.19 7.40 5 1 0 127.39 7.40 -6 -1 0 1396.16 43.90 6 1 0 1351.66 43.60 6 1 0 1456.95 47.30 6 1 0 1407.26 46.30 6 1 0 1386.76 46.50 7 1 0 0.90 5.20 7 1 0 14.10 4.90 7 1 0 12.10 2.60 7 1 0 9.80 4.40 8 1 0 163.18 13.50 8 1 0 178.08 11.50 8 1 0 177.58 12.50 9 1 0 2.20 4.00 9 1 0 -6.10 8.10 8 -2 0 24.00 8.50 -8 2 0 0.90 3.30 7 -2 0 -9.50 5.70 -7 2 0 3.00 2.20 6 -2 0 46.00 7.00 6 -2 0 46.10 3.70 6 -2 0 38.50 3.60 -6 2 0 46.80 3.50 5 -2 0 178.48 7.10 5 -2 0 185.58 10.40 5 -2 0 175.88 6.70 5 -2 0 168.88 7.70 -5 2 0 173.88 6.90 4 -2 0 426.96 14.40 4 -2 0 411.46 13.60 4 -2 0 432.76 16.90 4 -2 0 409.76 16.30 4 -2 0 414.16 13.70 -4 2 0 417.16 13.80 3 -2 0 35.80 1.90 3 -2 0 37.90 2.60 3 -2 0 37.80 3.80 3 -2 0 35.50 2.00 3 -2 0 41.20 3.90 -3 2 0 36.70 2.00 2 -2 0 32.10 1.70 2 -2 0 32.60 3.00 2 -2 0 33.50 1.30 2 -2 0 28.20 2.90 -2 2 0 28.20 2.30 1 -2 0 126.69 4.20 1 -2 0 133.89 5.50 1 -2 0 123.19 4.40 -1 2 0 122.69 4.00 -1 2 0 129.29 5.20 -1 2 0 122.99 4.30 -1 -2 0 156.38 5.10 -1 -2 0 172.98 5.50 -1 -2 0 160.18 6.40 1 2 0 158.18 5.50 1 2 0 162.28 5.10 1 2 0 166.08 6.40 -2 -2 0 4035.90 122.59 -2 -2 0 4068.29 122.59 2 2 0 4080.79 124.09 -3 -2 0 8.30 2.10 3 2 0 6.20 2.00 3 2 0 8.10 1.10 3 2 0 7.70 1.10 3 2 0 7.30 1.30 4 2 0 1526.75 50.99 4 2 0 1582.14 49.40 4 2 0 1602.24 49.90 4 2 0 1520.85 48.60 4 2 0 1612.94 48.70 4 2 0 1617.94 51.09 5 2 0 9.10 2.50 5 2 0 8.80 1.60 5 2 0 10.80 1.60 5 2 0 5.20 2.50 5 2 0 10.50 3.20 5 2 0 5.90 3.10 6 2 0 34.70 3.30 6 2 0 34.70 4.90 6 2 0 23.40 3.00 6 2 0 34.90 4.80 6 2 0 36.20 5.20 6 2 0 34.80 5.20 7 2 0 5.10 4.50 7 2 0 10.80 2.60 7 2 0 7.50 4.40 7 2 0 4.50 5.60 8 2 0 7.70 5.70 8 2 0 3.00 5.70 8 2 0 5.20 3.00 9 2 0 -2.90 7.10 9 2 0 1.70 8.10 9 2 0 6.00 3.90 7 -3 0 2.60 6.60 -7 3 0 0.00 2.40 6 -3 0 40.50 4.30 -6 3 0 38.90 3.70 5 -3 0 7.00 1.10 5 -3 0 9.00 1.80 5 -3 0 8.60 1.80 -5 3 0 9.70 1.70 4 -3 0 3.60 0.70 4 -3 0 0.90 3.10 4 -3 0 3.00 1.30 4 -3 0 3.00 1.30 4 -3 0 2.30 2.70 -4 3 0 4.90 1.10 3 -3 0 7.20 2.50 3 -3 0 9.80 1.40 3 -3 0 14.40 3.00 -3 3 0 8.80 1.20 2 -3 0 107.29 3.70 2 -3 0 109.09 5.70 2 -3 0 104.79 5.70 -2 3 0 102.09 4.00 1 -3 0 1302.57 40.80 1 -3 0 1302.97 39.60 1 -3 0 1304.97 39.60 -1 3 0 1205.88 39.60 -1 3 0 1400.26 41.60 -1 3 0 1231.68 39.10 0 -3 0 39.70 2.40 0 -3 0 42.90 2.10 0 -3 0 40.10 2.50 0 3 0 40.00 2.30 0 3 0 38.90 2.10 0 3 0 39.80 2.40 -1 -3 0 885.21 28.50 -1 -3 0 873.61 27.20 1 3 0 890.71 28.30 1 3 0 868.41 27.40 1 3 0 869.51 26.80 -2 -3 0 154.28 5.10 -2 -3 0 149.88 7.10 2 3 0 152.78 5.60 2 3 0 153.98 5.00 -3 -3 0 2482.85 78.19 -3 -3 0 2393.06 75.89 3 3 0 2477.05 75.79 3 3 0 2571.24 78.09 3 3 0 2519.75 75.59 -4 -3 0 2967.80 95.59 4 3 0 3180.68 95.69 4 3 0 3027.10 92.89 4 3 0 3009.00 93.49 4 3 0 3153.68 92.89 4 3 0 2936.51 92.99 5 3 0 91.29 7.40 5 3 0 104.79 4.90 5 3 0 104.79 7.60 5 3 0 114.69 5.10 5 3 0 103.89 6.00 5 3 0 96.79 5.30 6 3 0 24.40 3.00 6 3 0 16.60 3.60 6 3 0 23.90 2.70 6 3 0 18.80 3.00 6 3 0 24.10 4.60 6 3 0 10.20 4.20 7 3 0 11.10 2.60 7 3 0 13.50 4.40 7 3 0 13.30 5.60 8 3 0 2.80 5.20 8 3 0 6.70 3.00 8 3 0 -2.20 7.00 9 3 0 5.40 7.80 9 3 0 -3.30 7.00 9 3 0 -0.70 3.90 7 -4 0 0.70 6.80 -7 4 0 -0.80 2.80 6 -4 0 0.10 5.20 6 -4 0 -3.10 4.00 -6 4 0 -1.00 2.10 5 -4 0 21.70 2.70 -5 4 0 24.00 3.00 4 -4 0 253.37 12.60 4 -4 0 247.18 9.20 -4 4 0 253.67 9.00 3 -4 0 563.94 21.10 3 -4 0 566.44 18.30 3 -4 0 544.05 20.60 -3 4 0 566.04 18.00 2 -4 0 2486.25 78.79 2 -4 0 2469.05 76.09 2 -4 0 2574.94 78.69 2 -4 0 2614.54 76.79 -2 4 0 2462.35 76.39 -2 4 0 2485.85 75.89 1 -4 0 4250.37 129.69 1 -4 0 4302.07 128.39 1 -4 0 4270.07 128.29 1 -4 0 4340.97 129.49 -1 4 0 4067.89 127.69 -1 4 0 4201.78 128.09 0 -4 0 2034.20 59.19 0 -4 0 1984.00 59.99 0 -4 0 1762.92 59.99 0 4 0 1921.01 59.49 0 4 0 1901.21 59.09 0 4 0 1990.80 59.59 -1 -4 0 3263.67 99.49 -1 -4 0 3261.87 99.19 -1 -4 0 3299.87 100.99 1 4 0 3300.97 99.19 1 4 0 3168.78 99.49 1 4 0 3380.96 100.79 -2 -4 0 100.99 6.00 -2 -4 0 107.89 3.70 -2 -4 0 123.09 4.60 2 4 0 109.79 5.90 2 4 0 116.39 4.60 2 4 0 106.29 3.80 -3 -4 0 2218.88 67.19 -3 -4 0 2292.67 67.69 -3 -4 0 2130.69 70.29 3 4 0 2247.78 70.19 3 4 0 2156.68 66.89 -4 -4 0 224.98 11.00 4 4 0 229.08 8.50 4 4 0 231.78 8.00 4 4 0 225.78 8.70 4 4 0 225.68 11.00 4 4 0 214.68 8.30 -5 -4 0 276.57 13.40 5 4 0 274.17 10.00 5 4 0 241.68 12.50 5 4 0 272.87 10.80 5 4 0 281.87 10.10 5 4 0 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0.70 7.60 3 -3 -16 15.20 5.80 -3 3 16 13.10 3.90 -3 3 16 14.50 6.50 2 -3 -16 1.70 4.80 -2 3 16 4.70 3.20 -2 3 16 7.80 5.00 1 -3 -16 14.70 4.60 -1 3 16 17.00 5.00 -1 3 16 13.50 3.20 0 -3 -16 50.29 7.50 0 3 16 53.39 4.70 0 3 16 51.19 6.90 -1 -3 -16 37.30 5.60 1 3 16 23.90 5.00 1 3 16 30.30 3.20 -2 -3 -16 55.19 7.40 2 3 16 39.60 5.70 -3 -3 -16 15.10 5.40 3 3 16 8.40 4.20 -4 -3 -16 28.80 7.80 4 3 16 29.60 5.40 4 -4 -16 -9.40 6.00 -4 4 16 14.50 7.90 -4 4 16 4.80 4.40 3 -4 -16 10.70 5.60 -3 4 16 10.60 6.20 -3 4 16 13.10 3.90 2 -4 -16 31.00 5.90 -2 4 16 32.90 4.20 -2 4 16 29.20 5.80 1 -4 -16 4.20 4.40 -1 4 16 -4.70 2.70 -1 4 16 6.90 4.30 0 -4 -16 13.40 4.50 0 4 16 15.70 3.10 0 4 16 17.90 4.80 -1 -4 -16 116.49 8.60 1 4 16 85.39 7.30 1 4 16 116.79 6.00 -2 -4 -16 22.60 5.10 2 4 16 23.00 4.30 -3 -4 -16 55.49 7.00 3 4 16 43.20 6.20 -4 -4 -16 104.49 10.30 4 4 16 82.99 8.80 3 -5 -16 -1.50 5.50 -3 5 16 5.20 5.80 -3 5 16 2.70 3.90 2 -5 -16 15.70 5.90 -2 5 16 9.40 3.40 -2 5 16 13.80 4.70 1 -5 -16 14.80 5.10 -1 5 16 11.10 4.60 -1 5 16 10.20 3.10 0 -5 -16 6.60 4.40 0 5 16 3.70 2.70 0 5 16 -0.30 3.40 1 5 16 61.59 6.90 1 5 16 70.29 5.00 -2 -5 -16 76.19 8.00 2 5 16 72.29 7.20 2 5 16 83.79 5.10 -3 -5 -16 9.90 4.80 3 5 16 11.20 4.20 -4 -5 -16 47.50 6.80 4 5 16 45.60 6.70 3 -6 -16 11.80 6.90 -3 6 16 10.30 6.00 -3 6 16 11.80 4.20 2 -6 -16 18.00 5.90 -2 6 16 14.60 4.00 -2 6 16 13.60 5.10 1 -6 -16 3.30 4.50 -1 6 16 5.90 3.30 -1 6 16 -1.10 4.10 0 -6 -16 15.40 4.90 0 6 16 11.20 3.00 0 6 16 12.20 4.30 -1 -6 -16 4.50 4.30 1 6 16 4.70 4.00 1 6 16 3.10 2.70 -2 -6 -16 73.89 8.50 2 6 16 73.09 5.20 2 6 16 79.59 7.60 -3 -6 -16 8.20 4.70 3 6 16 2.90 3.60 -4 -6 -16 83.89 9.50 4 6 16 65.09 8.60 3 -7 -16 -17.30 10.20 2 -7 -16 23.70 7.00 -2 7 16 28.50 4.40 -2 7 16 30.10 5.50 1 -7 -16 2.80 4.80 -1 7 16 6.10 3.20 -1 7 16 1.60 3.80 0 -7 -16 15.50 5.20 0 7 16 13.70 4.40 0 7 16 23.90 3.80 -1 -7 -16 5.70 4.40 1 7 16 0.40 3.60 1 7 16 7.20 3.00 -2 -7 -16 15.80 4.90 2 7 16 13.80 2.90 2 7 16 14.30 4.60 -3 -7 -16 58.79 7.90 3 7 16 53.19 7.40 3 7 16 46.40 4.70 -4 -7 -16 2.00 4.90 4 7 16 5.00 4.80 2 -8 -16 2.30 6.80 -2 8 16 -8.40 5.20 -2 8 16 9.10 3.90 1 -8 -16 -5.40 5.20 -1 8 16 -0.20 3.40 -1 8 16 3.40 4.30 0 -8 -16 33.00 6.20 0 8 16 23.30 3.90 0 8 16 19.50 4.40 -1 -8 -16 63.09 8.40 1 8 16 61.59 7.00 1 8 16 57.49 5.70 -2 -8 -16 7.50 5.10 2 8 16 12.60 3.20 2 8 16 14.60 4.20 -3 -8 -16 42.90 6.50 3 8 16 38.00 5.60 3 8 16 47.50 5.00 -4 -8 -16 -0.50 5.10 4 8 16 -6.60 4.70 1 -9 -16 4.60 6.10 -1 9 16 4.90 4.50 -1 9 16 3.60 4.10 0 -9 -16 6.10 5.60 0 9 16 8.50 4.70 0 9 16 6.90 3.60 -1 -9 -16 36.10 6.40 1 9 16 24.30 3.90 1 9 16 20.50 4.90 -2 -9 -16 9.70 5.50 2 9 16 5.20 3.20 2 9 16 18.80 5.10 -3 -9 -16 7.60 5.70 3 9 16 5.90 4.40 3 9 16 0.40 3.00 4 9 16 -0.20 6.70 0 10 16 40.50 6.30 -1 -10 -16 75.99 11.10 1 10 16 79.29 6.90 1 10 16 74.39 8.90 -2 -10 -16 0.40 5.30 2 10 16 13.70 3.90 2 10 16 -0.10 5.00 3 10 16 6.80 5.40 2 0 -17 5.70 5.00 2 0 -17 -3.10 3.40 -2 0 17 6.90 8.70 1 0 -17 239.98 12.50 -1 0 17 163.08 13.20 0 0 -17 14.80 5.70 0 0 17 3.80 7.00 3 -1 -17 2.50 5.10 -3 1 17 2.20 7.90 2 -1 -17 36.30 6.20 -2 1 17 37.30 4.60 -2 1 17 43.30 8.70 1 -1 -17 15.30 5.10 -1 1 17 13.10 3.70 -1 1 17 20.00 6.90 0 -1 -17 21.80 5.50 0 1 17 12.30 6.40 -1 -1 -17 62.39 9.00 1 1 17 54.69 7.70 3 -2 -17 9.70 5.40 -3 2 17 8.80 4.20 -3 2 17 3.80 7.70 2 -2 -17 94.89 9.00 -2 2 17 103.99 11.10 -2 2 17 101.39 7.30 1 -2 -17 0.10 4.40 -1 2 17 6.70 5.60 -1 2 17 2.80 3.20 0 -2 -17 25.50 5.60 0 2 17 30.20 5.20 0 2 17 27.30 5.80 -1 -2 -17 12.40 5.20 1 2 17 29.80 5.60 -2 -2 -17 13.10 5.90 2 2 17 12.90 5.40 3 -3 -17 6.70 6.20 -3 3 17 13.70 7.00 -3 3 17 8.40 4.10 2 -3 -17 50.49 6.90 -2 3 17 39.60 6.90 -2 3 17 52.39 6.30 1 -3 -17 20.70 5.70 -1 3 17 27.10 6.40 -1 3 17 19.00 3.60 0 -3 -17 23.20 5.40 0 3 17 30.60 5.90 0 3 17 24.10 3.80 -1 -3 -17 60.99 8.60 1 3 17 61.89 8.00 -2 -3 -17 -2.50 4.90 2 3 17 1.50 4.00 3 -4 -17 -0.70 6.40 -3 4 17 3.70 6.80 -3 4 17 -1.90 4.00 2 -4 -17 24.50 6.40 -2 4 17 23.80 5.80 -2 4 17 15.10 4.20 1 -4 -17 14.50 5.20 -1 4 17 8.00 3.50 -1 4 17 10.60 5.10 0 -4 -17 1.10 4.40 0 4 17 4.00 3.10 0 4 17 -0.90 4.20 -1 -4 -17 78.89 8.30 1 4 17 75.29 7.90 1 4 17 85.89 5.80 -2 -4 -17 25.40 5.80 2 4 17 25.00 5.30 -3 -4 -17 7.50 5.90 3 4 17 3.10 4.20 3 -5 -17 59.19 8.60 2 -5 -17 1.70 5.70 -2 5 17 -1.70 3.60 -2 5 17 7.00 5.80 1 -5 -17 34.40 6.30 -1 5 17 32.10 4.30 -1 5 17 33.10 6.00 0 -5 -17 4.90 4.60 0 5 17 8.50 4.00 0 5 17 0.00 3.00 -1 -5 -17 3.20 4.50 1 5 17 9.50 3.20 1 5 17 8.70 4.10 -2 -5 -17 42.30 6.70 2 5 17 40.50 5.90 -3 -5 -17 6.00 5.40 3 5 17 -6.00 4.10 2 -6 -17 -5.60 6.00 -2 6 17 14.20 4.20 -2 6 17 0.10 5.60 1 -6 -17 -6.00 5.20 -1 6 17 16.20 5.00 -1 6 17 1.50 3.50 0 -6 -17 57.39 8.50 0 6 17 56.09 6.00 0 6 17 61.39 7.30 -1 -6 -17 1.00 4.70 1 6 17 6.30 3.10 1 6 17 4.00 4.00 -2 -6 -17 8.30 5.20 2 6 17 21.30 5.30 -3 -6 -17 32.90 6.50 3 6 17 25.30 6.10 1 -7 -17 23.80 6.50 -1 7 17 27.30 4.60 -1 7 17 23.70 5.60 0 -7 -17 18.90 5.90 0 7 17 12.30 4.70 0 7 17 16.00 3.70 -1 -7 -17 2.40 4.90 1 7 17 -7.80 3.00 1 7 17 -2.20 4.50 -2 -7 -17 17.60 5.50 2 7 17 18.30 3.50 2 7 17 17.40 5.40 -3 -7 -17 23.20 6.40 3 7 17 26.70 6.10 -1 8 17 -10.10 5.50 0 -8 -17 3.90 5.80 0 8 17 8.20 5.00 0 8 17 -2.30 3.60 -1 -8 -17 7.70 5.60 1 8 17 0.90 4.30 1 8 17 -1.80 3.20 -2 -8 -17 -1.90 5.50 2 8 17 2.70 3.10 2 8 17 3.30 5.10 3 8 17 29.20 6.30 1 9 17 0.90 5.00 2 9 17 4.20 5.10 1 -3 -18 11.00 6.10 -1 3 18 14.10 6.60 0 -3 -18 169.08 11.90 0 3 18 151.48 11.90 1 -4 -18 13.00 5.80 -1 4 18 18.00 4.10 -1 4 18 12.40 5.90 0 -4 -18 4.00 5.60 0 4 18 13.40 3.70 0 4 18 -1.90 5.40 -1 -4 -18 4.20 5.70 1 4 18 16.70 6.70 1 -5 -18 3.40 5.80 -1 5 18 1.10 5.70 0 -5 -18 12.80 6.00 0 5 18 20.00 4.00 -1 -5 -18 5.20 5.30 1 5 18 6.50 5.20 0 -6 -18 69.59 9.90 0 6 18 71.39 9.00 0 6 18 63.59 6.60 -1 -6 -18 3.50 6.60 1 6 18 0.20 3.40 1 6 18 -1.50 4.90 1 7 18 12.40 5.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 45904 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 C1 C 0.83108(18) 0.31029(13) 0.14228(9) 0.0267(3) Uani 1 1 d . . . . . C2 C 0.70553(18) 0.55718(13) 0.00742(9) 0.0256(3) Uani 1 1 d . . . . . C3 C 0.77835(19) 0.23599(13) 0.30906(9) 0.0273(3) Uani 1 1 d . . . . . C4 C 0.75735(19) 0.35833(13) 0.44061(9) 0.0274(3) Uani 1 1 d . . . . . N1 N 0.77621(16) 0.34337(11) 0.22504(8) 0.0295(2) Uani 1 1 d . . . . . N2 N 0.93105(17) 0.18517(12) 0.13211(8) 0.0346(3) Uani 1 1 d . . . . . N3 N 0.95998(19) 0.21301(12) 0.03206(9) 0.0390(3) Uani 1 1 d . . . . . N4 N 0.88533(18) 0.34491(12) -0.02085(8) 0.0353(3) Uani 1 1 d . . . . . N5 N 0.80091(16) 0.40987(11) 0.04623(7) 0.0272(2) Uani 1 1 d . . . . . N6 N 0.7173(2) 0.63157(13) -0.08786(9) 0.0436(3) Uani 1 1 d . . . . . N7 N 0.6101(2) 0.76521(13) -0.09668(10) 0.0459(3) Uani 1 1 d . . . . . N8 N 0.5408(2) 0.76662(12) -0.01055(9) 0.0416(3) Uani 1 1 d . . . . . N9 N 0.59902(19) 0.63365(12) 0.05855(9) 0.0382(3) Uani 1 1 d . . . . . N10 N 0.78648(19) 0.10249(12) 0.32214(9) 0.0380(3) Uani 1 1 d . . . . . N11 N 0.7719(2) 0.04095(13) 0.42229(9) 0.0453(3) Uani 1 1 d . . . . . N12 N 0.7570(2) 0.12380(12) 0.47340(9) 0.0402(3) Uani 1 1 d . . . . . N13 N 0.76227(17) 0.24853(11) 0.40429(8) 0.0295(2) Uani 1 1 d . . . . . N14 N 0.7505(2) 0.34015(13) 0.53898(9) 0.0409(3) Uani 1 1 d . . . . . N15 N 0.7485(2) 0.46548(14) 0.54389(10) 0.0449(3) Uani 1 1 d . . . . . N16 N 0.7554(2) 0.55017(13) 0.45300(9) 0.0423(3) Uani 1 1 d . . . . . N17 N 0.76258(19) 0.48431(12) 0.38437(9) 0.0369(3) Uani 1 1 d . . . . . C5 C 0.31486(19) 0.84273(14) 0.20561(10) 0.0296(3) Uani 1 1 d . . . . . N18 N 0.39667(18) 0.70378(12) 0.23233(9) 0.0387(3) Uani 1 1 d . . . . . H18A H 0.456387 0.667355 0.189175 0.046 Uiso 1 1 calc R U . . . H18B H 0.390142 0.649855 0.292846 0.046 Uiso 1 1 calc R U . . . N19 N 0.32496(19) 0.92534(13) 0.11275(9) 0.0422(3) Uani 1 1 d . . . . . H19A H 0.384709 0.888829 0.069649 0.051 Uiso 1 1 calc R U . . . H19B H 0.271801 1.015700 0.095324 0.051 Uiso 1 1 calc R U . . . N20 N 0.22239(18) 0.89945(13) 0.27210(9) 0.0381(3) Uani 1 1 d . . . . . H20A H 0.169314 0.989834 0.254537 0.046 Uiso 1 1 calc R U . . . H20B H 0.215664 0.845755 0.332666 0.046 Uiso 1 1 calc R U . . . C6 C 0.8325(2) 0.80667(14) 0.20923(10) 0.0314(3) Uani 1 1 d . . . . . N21 N 0.88290(19) 0.67628(13) 0.20786(9) 0.0391(3) Uani 1 1 d . . . . . H21A H 0.932160 0.657724 0.155679 0.047 Uiso 1 1 calc R U . . . H21B H 0.866490 0.609848 0.259147 0.047 Uiso 1 1 calc R U . . . N22 N 0.8574(2) 0.90912(13) 0.13062(9) 0.0414(3) Uani 1 1 d . . . . . H22A H 0.906613 0.890937 0.078314 0.050 Uiso 1 1 calc R U . . . H22B H 0.824378 0.993987 0.131756 0.050 Uiso 1 1 calc R U . . . N23 N 0.7552(2) 0.83595(15) 0.28900(10) 0.0471(3) Uani 1 1 d . . . . . H23A H 0.737709 0.769891 0.340187 0.057 Uiso 1 1 calc R U . . . H23B H 0.722516 0.921031 0.289664 0.057 Uiso 1 1 calc R U . . . C7 C 0.7321(2) 0.74320(14) 0.64413(10) 0.0325(3) Uani 1 1 d . . . . . N24 N 0.7621(2) 0.76384(14) 0.54769(9) 0.0479(3) Uani 1 1 d . . . . . H24A H 0.779386 0.696057 0.524049 0.058 Uiso 1 1 calc R U . . . H24B H 0.764521 0.845092 0.508376 0.058 Uiso 1 1 calc R U . . . N25 N 0.7284(2) 0.61911(13) 0.70439(9) 0.0443(3) Uani 1 1 d . . . . . H25A H 0.745596 0.551204 0.680886 0.053 Uiso 1 1 calc R U . . . H25B H 0.708746 0.605833 0.767320 0.053 Uiso 1 1 calc R U . . . N26 N 0.7073(2) 0.84857(13) 0.67982(10) 0.0449(3) Uani 1 1 d . . . . . H26A H 0.688685 0.835852 0.742803 0.054 Uiso 1 1 calc R U . . . H26B H 0.709929 0.929459 0.639939 0.054 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 C1 0.0327(6) 0.0227(6) 0.0245(6) -0.0087(5) 0.0057(5) -0.0084(5) C2 0.0317(6) 0.0236(6) 0.0214(6) -0.0084(5) 0.0041(5) -0.0082(5) C3 0.0346(7) 0.0232(6) 0.0229(6) -0.0083(5) 0.0041(5) -0.0078(5) C4 0.0354(7) 0.0236(6) 0.0223(6) -0.0075(5) 0.0059(5) -0.0090(5) N1 0.0431(6) 0.0229(5) 0.0208(5) -0.0077(4) 0.0073(4) -0.0086(5) N2 0.0461(7) 0.0253(6) 0.0288(6) -0.0112(5) 0.0103(5) -0.0052(5) N3 0.0526(7) 0.0292(6) 0.0321(6) -0.0138(5) 0.0140(5) -0.0063(5) N4 0.0491(7) 0.0294(6) 0.0273(6) -0.0151(5) 0.0130(5) -0.0074(5) N5 0.0370(6) 0.0234(5) 0.0200(5) -0.0095(4) 0.0079(4) -0.0064(4) N6 0.0649(8) 0.0284(6) 0.0267(6) -0.0048(5) 0.0128(6) -0.0066(6) N7 0.0655(9) 0.0276(6) 0.0328(7) -0.0047(5) 0.0088(6) -0.0060(6) N8 0.0554(8) 0.0257(6) 0.0339(6) -0.0078(5) 0.0068(6) -0.0031(5) N9 0.0520(7) 0.0259(6) 0.0283(6) -0.0086(5) 0.0105(5) -0.0028(5) N10 0.0621(8) 0.0263(6) 0.0287(6) -0.0091(5) 0.0083(5) -0.0192(6) N11 0.0772(9) 0.0295(6) 0.0322(6) -0.0080(5) 0.0102(6) -0.0247(6) N12 0.0664(8) 0.0267(6) 0.0267(6) -0.0036(5) 0.0088(6) -0.0205(6) N13 0.0448(6) 0.0223(5) 0.0198(5) -0.0045(4) 0.0058(4) -0.0121(5) N14 0.0676(8) 0.0361(7) 0.0244(6) -0.0126(5) 0.0116(6) -0.0223(6) N15 0.0703(9) 0.0407(7) 0.0333(6) -0.0196(6) 0.0139(6) -0.0241(7) N16 0.0641(8) 0.0330(6) 0.0357(7) -0.0170(5) 0.0122(6) -0.0187(6) N17 0.0582(8) 0.0252(6) 0.0280(6) -0.0097(5) 0.0098(5) -0.0146(5) C5 0.0326(7) 0.0260(6) 0.0275(6) -0.0082(5) 0.0025(5) -0.0072(5) N18 0.0510(7) 0.0250(6) 0.0321(6) -0.0059(5) 0.0114(5) -0.0065(5) N19 0.0595(8) 0.0254(6) 0.0300(6) -0.0063(5) 0.0121(6) -0.0023(5) N20 0.0521(7) 0.0291(6) 0.0280(6) -0.0100(5) 0.0080(5) -0.0067(5) C6 0.0390(7) 0.0327(7) 0.0269(6) -0.0113(6) 0.0040(5) -0.0166(6) N21 0.0600(8) 0.0311(6) 0.0301(6) -0.0121(5) 0.0147(5) -0.0192(6) N22 0.0618(8) 0.0303(6) 0.0351(6) -0.0119(5) 0.0135(6) -0.0190(6) N23 0.0742(9) 0.0417(7) 0.0358(7) -0.0211(6) 0.0193(6) -0.0254(7) C7 0.0402(7) 0.0301(7) 0.0293(7) -0.0112(6) 0.0050(5) -0.0135(6) N24 0.0889(10) 0.0332(7) 0.0301(6) -0.0132(5) 0.0147(6) -0.0293(7) N25 0.0743(9) 0.0329(7) 0.0311(6) -0.0124(5) 0.0162(6) -0.0240(6) N26 0.0725(9) 0.0331(7) 0.0341(7) -0.0156(5) 0.0083(6) -0.0199(6) 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' 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 N1 C1 N2 130.96(12) . . ? N1 C1 N5 122.99(11) . . ? N2 C1 N5 105.94(10) . . ? N9 C2 N6 113.82(12) . . ? N9 C2 N5 125.50(11) . . ? N6 C2 N5 120.68(11) . . ? N1 C3 N10 131.08(11) . . ? N1 C3 N13 122.90(11) . . ? N10 C3 N13 105.96(11) . . ? N17 C4 N14 113.73(12) . . ? N17 C4 N13 125.45(11) . . ? N14 C4 N13 120.80(12) . . ? C3 N1 C1 116.34(11) . . ? C1 N2 N3 106.59(11) . . ? N4 N3 N2 112.47(10) . . ? N3 N4 N5 105.77(10) . . ? N4 N5 C1 109.21(10) . . ? N4 N5 C2 117.66(10) . . ? C1 N5 C2 133.13(10) . . ? C2 N6 N7 103.60(11) . . ? N8 N7 N6 109.48(11) . . ? N7 N8 N9 109.91(11) . . ? C2 N9 N8 103.18(11) . . ? C3 N10 N11 106.38(11) . . ? N12 N11 N10 113.06(11) . . ? N11 N12 N13 105.45(11) . . ? N12 N13 C3 109.13(10) . . ? N12 N13 C4 117.86(10) . . ? C3 N13 C4 132.97(11) . . ? C4 N14 N15 103.54(11) . . ? N16 N15 N14 109.46(11) . . ? N15 N16 N17 110.06(12) . . ? C4 N17 N16 103.20(11) . . ? N19 C5 N18 119.94(12) . . ? N19 C5 N20 119.88(12) . . ? N18 C5 N20 120.18(12) . . ? C5 N18 H18A 120.0 . . ? C5 N18 H18B 120.0 . . ? H18A N18 H18B 120.0 . . ? C5 N19 H19A 120.0 . . ? C5 N19 H19B 120.0 . . ? H19A N19 H19B 120.0 . . ? C5 N20 H20A 120.0 . . ? C5 N20 H20B 120.0 . . ? H20A N20 H20B 120.0 . . ? N21 C6 N22 120.24(12) . . ? N21 C6 N23 120.22(13) . . ? N22 C6 N23 119.54(13) . . ? C6 N21 H21A 120.0 . . ? C6 N21 H21B 120.0 . . ? H21A N21 H21B 120.0 . . ? C6 N22 H22A 120.0 . . ? C6 N22 H22B 120.0 . . ? H22A N22 H22B 120.0 . . ? C6 N23 H23A 120.0 . . ? C6 N23 H23B 120.0 . . ? H23A N23 H23B 120.0 . . ? N25 C7 N24 120.13(13) . . ? N25 C7 N26 120.53(13) . . ? N24 C7 N26 119.34(13) . . ? C7 N24 H24A 120.0 . . ? C7 N24 H24B 120.0 . . ? H24A N24 H24B 120.0 . . ? C7 N25 H25A 120.0 . . ? C7 N25 H25B 120.0 . . ? H25A N25 H25B 120.0 . . ? C7 N26 H26A 120.0 . . ? C7 N26 H26B 120.0 . . ? H26A N26 H26B 120.0 . . ? 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 C1 N1 1.3354(15) . ? C1 N2 1.3476(16) . ? C1 N5 1.3735(16) . ? C2 N9 1.3160(16) . ? C2 N6 1.3208(17) . ? C2 N5 1.4058(16) . ? C3 N1 1.3334(16) . ? C3 N10 1.3474(17) . ? C3 N13 1.3794(16) . ? C4 N17 1.3185(17) . ? C4 N14 1.3250(16) . ? C4 N13 1.4060(16) . ? N2 N3 1.3569(16) . ? N3 N4 1.2814(16) . ? N4 N5 1.3669(14) . ? N6 N7 1.3470(17) . ? N7 N8 1.2992(17) . ? N8 N9 1.3531(16) . ? N10 N11 1.3522(17) . ? N11 N12 1.2824(17) . ? N12 N13 1.3666(15) . ? N14 N15 1.3481(17) . ? N15 N16 1.3008(18) . ? N16 N17 1.3517(16) . ? C5 N19 1.3192(17) . ? C5 N18 1.3225(17) . ? C5 N20 1.3295(16) . ? N18 H18A 0.8600 . ? N18 H18B 0.8600 . ? N19 H19A 0.8600 . ? N19 H19B 0.8600 . ? N20 H20A 0.8600 . ? N20 H20B 0.8600 . ? C6 N21 1.3196(18) . ? C6 N22 1.3215(17) . ? C6 N23 1.3232(17) . ? N21 H21A 0.8600 . ? N21 H21B 0.8600 . ? N22 H22A 0.8600 . ? N22 H22B 0.8600 . ? N23 H23A 0.8600 . ? N23 H23B 0.8600 . ? C7 N25 1.3145(18) . ? C7 N24 1.3175(18) . ? C7 N26 1.3292(17) . ? N24 H24A 0.8600 . ? N24 H24B 0.8600 . ? N25 H25A 0.8600 . ? N25 H25B 0.8600 . ? N26 H26A 0.8600 . ? N26 H26B 0.8600 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N18 H18A N9 0.86 2.16 2.9978(17) 164.8 . yes N18 H18B N14 0.86 2.57 3.2838(17) 141.5 2_666 yes N18 H18B N15 0.86 2.56 3.3879(18) 161.2 2_666 yes N19 H19A N8 0.86 2.05 2.8997(17) 169.2 . yes N19 H19B N3 0.86 2.47 3.2019(17) 143.7 1_465 yes N20 H20A N2 0.86 2.38 3.0976(17) 141.2 1_465 yes N20 H20A N26 0.86 2.57 3.1461(18) 125.4 2_676 yes N20 H20B N14 0.86 2.13 2.9522(17) 160.5 2_666 yes N21 H21A N4 0.86 2.29 3.1153(16) 161.8 2_765 yes N21 H21B N17 0.86 2.11 2.9521(17) 166.3 . yes N22 H22A N3 0.86 2.22 3.0592(17) 165.1 2_765 yes N22 H22B N2 0.86 2.39 3.1420(17) 146.8 1_565 yes N23 H23A N16 0.86 2.30 3.1347(19) 162.3 . yes N23 H23B N10 0.86 2.29 3.0851(18) 152.9 1_565 yes N23 H23B N11 0.86 2.65 3.3240(18) 135.8 1_565 yes N24 H24A N15 0.86 2.45 3.2125(19) 148.4 . yes N24 H24A N16 0.86 2.14 2.9886(17) 167.4 . yes N24 H24B N11 0.86 2.04 2.9021(18) 176.7 1_565 yes N25 H25A N15 0.86 2.37 3.1547(17) 151.6 . yes N25 H25B N6 0.86 2.13 2.9465(18) 157.7 1_556 yes N26 H26B N12 0.86 2.65 3.4667(18) 159.2 1_565 yes N26 H26B N20 0.86 2.66 3.1461(18) 116.8 2_676 yes N26 H26A N6 0.86 2.58 3.2842(18) 139.6 1_556 yes N26 H26A N7 0.86 2.24 3.0860(19) 166.5 1_556 yes 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 N10 C3 N1 C1 -16.0(2) . . . . ? N13 C3 N1 C1 167.28(12) . . . . ? N2 C1 N1 C3 -17.4(2) . . . . ? N5 C1 N1 C3 166.98(12) . . . . ? N1 C1 N2 N3 -175.40(14) . . . . ? N5 C1 N2 N3 0.81(14) . . . . ? C1 N2 N3 N4 -0.37(16) . . . . ? N2 N3 N4 N5 -0.25(16) . . . . ? N3 N4 N5 C1 0.77(15) . . . . ? N3 N4 N5 C2 -179.48(12) . . . . ? N1 C1 N5 N4 175.60(12) . . . . ? N2 C1 N5 N4 -0.99(14) . . . . ? N1 C1 N5 C2 -4.1(2) . . . . ? N2 C1 N5 C2 179.31(13) . . . . ? N9 C2 N5 N4 172.12(12) . . . . ? N6 C2 N5 N4 -7.67(19) . . . . ? N9 C2 N5 C1 -8.2(2) . . . . ? N6 C2 N5 C1 172.01(14) . . . . ? N9 C2 N6 N7 0.25(17) . . . . ? N5 C2 N6 N7 -179.93(12) . . . . ? C2 N6 N7 N8 0.00(18) . . . . ? N6 N7 N8 N9 -0.23(18) . . . . ? N6 C2 N9 N8 -0.39(17) . . . . ? N5 C2 N9 N8 179.81(13) . . . . ? N7 N8 N9 C2 0.37(17) . . . . ? N1 C3 N10 N11 -176.12(14) . . . . ? N13 C3 N10 N11 1.02(15) . . . . ? C3 N10 N11 N12 -0.54(18) . . . . ? N10 N11 N12 N13 -0.20(18) . . . . ? N11 N12 N13 C3 0.86(16) . . . . ? N11 N12 N13 C4 -177.19(12) . . . . ? N1 C3 N13 N12 176.26(12) . . . . ? N10 C3 N13 N12 -1.18(15) . . . . ? N1 C3 N13 C4 -6.1(2) . . . . ? N10 C3 N13 C4 176.46(13) . . . . ? N17 C4 N13 N12 179.56(13) . . . . ? N14 C4 N13 N12 0.91(19) . . . . ? N17 C4 N13 C3 2.1(2) . . . . ? N14 C4 N13 C3 -176.56(14) . . . . ? N17 C4 N14 N15 0.92(17) . . . . ? N13 C4 N14 N15 179.71(12) . . . . ? C4 N14 N15 N16 -0.47(17) . . . . ? N14 N15 N16 N17 -0.10(18) . . . . ? N14 C4 N17 N16 -0.97(17) . . . . ? N13 C4 N17 N16 -179.70(13) . . . . ? N15 N16 N17 C4 0.63(17) . . . . ?