#------------------------------------------------------------------------------ #$Date: 2022-01-06 23:47:13 +0200 (Thu, 06 Jan 2022) $ #$Revision: 271860 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061057.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_7061057 loop_ _publ_author_name 'Gong, Lishan' 'Chen, Guo' 'Liu, Yue' 'Wang, Tingwei' 'Zhang, Jianguo' 'Yi, Xiaoyi' 'He, Piao' _publ_section_title ; Energetic metal--organic frameworks achieved from furazan and triazole ligands: synthesis, crystal structure, thermal stability and energetic performance ; _journal_issue 47 _journal_name_full 'New Journal of Chemistry' _journal_page_first 22299 _journal_page_last 22305 _journal_paper_doi 10.1039/D1NJ04486A _journal_volume 45 _journal_year 2021 _chemical_formula_moiety 'C2 H13 N4 O5 Zn, 2(N O3)' _chemical_formula_sum 'C2 H13 N6 O11 Zn' _chemical_formula_weight 362.55 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_block_doi 10.5517/ccdc.csd.cc28my40 _audit_creation_date 2021-04-15 _audit_creation_method ; Olex2 1.3 (compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032) ; _audit_update_record ; 2021-08-20 deposited with the CCDC. 2021-11-02 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.3160(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.5599(2) _cell_length_b 8.4029(2) _cell_length_c 13.1796(4) _cell_measurement_reflns_used 8465 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 30.86 _cell_measurement_theta_min 3.01 _cell_volume 1266.76(5) _computing_cell_refinement 'SAINT v8.27A (Bruker, 2012)' _computing_data_reduction 'SAINT v8.27A (Bruker, 2012)' _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)' _computing_structure_solution 'SHELXS (Sheldrick, 2008)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_av_unetI/netI 0.0145 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 14447 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.099 _diffrn_reflns_theta_min 2.533 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.010 _exptl_absorpt_correction_T_max 0.7463 _exptl_absorpt_correction_T_min 0.5637 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0967 before and 0.0348 after correction. The Ratio of minimum to maximum transmission is 0.7553. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour 'dull whiteish colourless' _exptl_crystal_colour_lustre dull _exptl_crystal_colour_modifier whiteish _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.901 _exptl_crystal_description irregular _exptl_crystal_F_000 740 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ????' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.5 _refine_diff_density_max 0.287 _refine_diff_density_min -0.844 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 222 _refine_ls_number_reflns 2520 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.096 _refine_ls_R_factor_all 0.0256 _refine_ls_R_factor_gt 0.0231 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7717P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0619 _refine_ls_wR_factor_ref 0.0634 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2311 _reflns_number_total 2520 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj04486a2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7061057.cif.' _cod_database_code 7061057 _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 0.433 _shelx_estimated_absorpt_t_min 0.433 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All O(H) groups At 1.5 times of: All O(H,H) groups 2. Restrained distances Zn01-H00G \\sim Zn01-H00H with sigma of 0.02 O00C-N00F \\sim O2-N00F with sigma of 0.02 N00F-O00K \\sim N00F-O00L with sigma of 0.02 3. Rigid bond restraints O1, N00A, N009 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 4. Uiso/Uaniso restraints and constraints N009 \\sim O1 \\sim N00A: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 5. Others Sof(O2)=Sof(O00L)=1-FVAR(1) Sof(O00C)=Sof(O00K)=FVAR(1) 6.a Free rotating group: O008(H00G,H00H) 6.b Rotating group: O003(H00A,H00B), O004(H00C,H00D), O006(H00E,H00F) 6.c Aromatic/amide H refined with riding coordinates: O1(H1) ; _shelx_res_file ; TITL 1_a.res in P2(1)/n 1.res created by SHELXL-2018/3 at 08:50:11 on 15-Apr-2021 REM Old TITL 1 in P21/n #14 REM SHELXT solution in P2(1)/n: R1 0.142, Rweak 0.003, Alpha 0.043 REM 0.379 for 183 systematic absences, Orientation as input REM Formula found by SHELXT: C12 O7 Br CELL 0.71073 11.5599 8.4029 13.1796 90 98.316 90 ZERR 4 0.0002 0.0002 0.0004 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Zn UNIT 8 52 24 44 4 SADI Zn01 H00g Zn01 H00h DELU 0.01 0.02 O1 N00A N009 SADI O00C N00F O2 N00F SIMU 0.001 0.002 2 N009 O1 N00A SADI N00F O00K N00F O00L L.S. 10 PLAN 5 SIZE 0.5 0.5 0.5 TEMP 23 CONF list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.033300 0.771700 FVAR 0.55074 0.46343 ZN01 5 0.399622 0.807011 0.667482 11.00000 0.02190 0.02125 = 0.02590 0.00109 0.00508 -0.00063 O1 4 0.269552 0.530925 0.745307 11.00000 0.02038 0.02592 = 0.03259 0.00997 0.00004 -0.00208 AFIX 43 H1 2 0.203365 0.572660 0.705742 11.00000 -1.20000 AFIX 0 O003 4 0.488300 0.906479 0.802438 11.00000 0.03125 0.03877 = 0.03433 -0.00860 0.00965 -0.00906 AFIX 7 H00A 2 0.513801 0.998557 0.789706 11.00000 -1.50000 H00B 2 0.440118 0.924051 0.844455 11.00000 -1.50000 AFIX 0 O004 4 0.321882 0.691442 0.537234 11.00000 0.04548 0.03025 = 0.02795 -0.00211 0.00779 -0.00506 AFIX 7 H00C 2 0.351489 0.724756 0.485583 11.00000 -1.50000 H00D 2 0.339626 0.593043 0.541312 11.00000 -1.50000 AFIX 0 O005 4 0.320232 0.365261 0.529849 11.00000 0.02691 0.03870 = 0.06229 -0.01493 0.00870 -0.00291 O006 4 0.409977 1.008547 0.581457 11.00000 0.03388 0.03049 = 0.05653 0.01234 0.00844 -0.00359 AFIX 7 H00E 2 0.464947 1.068999 0.610299 11.00000 -1.50000 H00F 2 0.347864 1.064678 0.581114 11.00000 -1.50000 AFIX 0 O007 4 0.135606 0.412674 0.524546 11.00000 0.03093 0.04642 = 0.04142 -0.00395 0.00845 0.00702 AFIX 6 O008 4 0.566867 0.743779 0.638427 11.00000 0.02841 0.06313 = 0.04405 -0.00482 0.01445 0.00837 H00G 2 0.630969 0.766308 0.675813 11.00000 -1.50000 H00H 2 0.587053 0.706119 0.583801 11.00000 -1.50000 AFIX 0 N009 3 0.381485 0.595369 0.754450 11.00000 0.02012 0.02500 = 0.03160 0.00635 0.00266 -0.00326 N00A 3 0.272724 0.393495 0.805146 11.00000 0.02266 0.02263 = 0.03089 0.00702 0.00318 -0.00092 O00B 4 0.197331 0.171391 0.515661 11.00000 0.05253 0.02971 = 0.05265 0.00367 -0.00619 -0.00841 PART 1 O00C 4 0.739702 0.779198 0.794180 21.00000 0.02923 0.05736 = 0.07388 -0.00850 0.01565 0.00664 PART 0 O00D 4 0.859522 0.664964 0.705206 11.00000 0.07430 0.06622 = 0.03482 -0.00137 0.01197 0.02953 N00E 3 0.217077 0.316672 0.523445 11.00000 0.03215 0.03230 = 0.02546 -0.00388 0.00313 -0.00235 N00F 3 0.833523 0.715153 0.785775 11.00000 0.03602 0.04979 = 0.03185 0.00088 0.00502 0.01531 N00G 3 0.562874 0.530278 0.848946 11.00000 0.02392 0.04208 = 0.06509 0.02414 -0.00673 -0.00689 C00H 1 0.449367 0.505302 0.817055 11.00000 0.02232 0.02456 = 0.02845 0.00322 0.00352 0.00020 N00I 3 0.418708 0.260132 0.914441 11.00000 0.02455 0.03805 = 0.05624 0.02381 -0.00121 -0.00097 C00J 1 0.379922 0.376340 0.849712 11.00000 0.02125 0.02258 = 0.02795 0.00155 0.00447 0.00072 PART 1 O00K 4 0.912739 0.719911 0.862888 21.00000 0.05501 0.07374 = 0.04596 -0.01117 -0.01434 0.03523 PART 0 H00K 2 0.370771 0.196031 0.933591 11.00000 0.03711 H00L 2 0.477320 0.259217 0.940867 11.00000 0.03616 H00I 2 0.591738 0.611033 0.831321 11.00000 0.05030 H00J 2 0.602168 0.466793 0.883334 11.00000 0.05377 PART 2 O2 4 0.754339 0.815442 0.784963 -21.00000 0.05165 0.07313 = 0.04890 -0.00626 -0.00377 0.03888 O00L 4 0.873932 0.648227 0.867377 -21.00000 0.07492 0.08425 = 0.03208 0.00948 0.00885 0.04355 HKLF 4 REM 1_a.res in P2(1)/n REM wR2 = 0.0634, GooF = S = 1.086, Restrained GooF = 1.096 for all data REM R1 = 0.0231 for 2311 Fo > 4sig(Fo) and 0.0256 for all 2520 data REM 222 parameters refined using 18 restraints END WGHT 0.0333 0.7699 REM Highest difference peak 0.287, deepest hole -0.844, 1-sigma level 0.066 Q1 1 0.4205 0.4387 0.8380 11.00000 0.05 0.29 Q2 1 0.3157 0.3943 0.8392 11.00000 0.05 0.28 Q3 1 0.3409 0.3601 0.8084 11.00000 0.05 0.25 Q4 1 0.4743 1.0476 0.5731 11.00000 0.05 0.23 Q5 1 0.2191 0.3660 0.8211 11.00000 0.05 0.22 ; _shelx_res_checksum 90496 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 Zn01 Zn 0.39962(2) 0.80701(2) 0.66748(2) 0.02286(9) Uani 1 1 d D . . . . O1 O 0.26955(11) 0.53092(15) 0.74531(10) 0.0267(3) Uani 1 1 d . U . . . H1 H 0.203365 0.572660 0.705742 0.032 Uiso 1 1 calc R U . . . O003 O 0.48830(12) 0.90648(18) 0.80244(11) 0.0343(3) Uani 1 1 d . . . . . H00A H 0.513801 0.998557 0.789706 0.051 Uiso 1 1 d R U . . . H00B H 0.440118 0.924051 0.844455 0.051 Uiso 1 1 d R U . . . O004 O 0.32188(14) 0.69144(16) 0.53723(11) 0.0343(3) Uani 1 1 d . . . . . H00C H 0.351489 0.724756 0.485583 0.051 Uiso 1 1 d R U . . . H00D H 0.339626 0.593043 0.541312 0.051 Uiso 1 1 d R U . . . O005 O 0.32023(13) 0.36526(19) 0.52985(14) 0.0424(4) Uani 1 1 d . . . . . O006 O 0.40998(13) 1.00855(17) 0.58146(12) 0.0401(4) Uani 1 1 d . . . . . H00E H 0.464947 1.068999 0.610299 0.060 Uiso 1 1 d R U . . . H00F H 0.347864 1.064678 0.581114 0.060 Uiso 1 1 d R U . . . O007 O 0.13561(13) 0.41267(19) 0.52455(12) 0.0393(4) Uani 1 1 d . . . . . O008 O 0.56687(13) 0.7438(2) 0.63843(13) 0.0443(4) Uani 1 1 d G . . . . H00G H 0.630969 0.766308 0.675813 0.066 Uiso 1 1 d DG U . . . H00H H 0.587053 0.706119 0.583801 0.066 Uiso 1 1 d DG U . . . N009 N 0.38148(13) 0.59537(18) 0.75445(12) 0.0257(3) Uani 1 1 d . U . . . N00A N 0.27272(13) 0.39350(18) 0.80515(12) 0.0255(3) Uani 1 1 d . U . . . O00B O 0.19733(16) 0.17139(18) 0.51566(14) 0.0463(4) Uani 1 1 d . . . . . O00C O 0.7397(11) 0.779(2) 0.7942(18) 0.053(3) Uani 0.46(4) 1 d D . P A 1 O00D O 0.85952(19) 0.6650(2) 0.70521(13) 0.0580(5) Uani 1 1 d . . . . . N00E N 0.21708(15) 0.31667(19) 0.52344(13) 0.0301(4) Uani 1 1 d . . . . . N00F N 0.83352(17) 0.7152(2) 0.78577(14) 0.0392(4) Uani 1 1 d D . . . . N00G N 0.56287(17) 0.5303(3) 0.84895(18) 0.0450(5) Uani 1 1 d . . . . . C00H C 0.44937(16) 0.5053(2) 0.81705(14) 0.0251(4) Uani 1 1 d . . . . . N00I N 0.41871(19) 0.2601(3) 0.91444(17) 0.0403(5) Uani 1 1 d . . . . . C00J C 0.37992(16) 0.3763(2) 0.84971(14) 0.0238(4) Uani 1 1 d . . . . . O00K O 0.9127(15) 0.720(3) 0.8629(11) 0.060(4) Uani 0.46(4) 1 d D . P A 1 H00K H 0.371(2) 0.196(3) 0.934(2) 0.037(7) Uiso 1 1 d . . . . . H00L H 0.477(2) 0.259(3) 0.941(2) 0.036(7) Uiso 1 1 d . . . . . H00I H 0.592(2) 0.611(4) 0.831(2) 0.050(8) Uiso 1 1 d . . . . . H00J H 0.602(3) 0.467(4) 0.883(2) 0.054(8) Uiso 1 1 d . . . . . O2 O 0.7543(15) 0.815(3) 0.7850(14) 0.059(4) Uani 0.54(4) 1 d D . P A 2 O00L O 0.8739(18) 0.648(3) 0.8674(6) 0.064(4) Uani 0.54(4) 1 d D . P A 2 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 Zn01 0.02190(13) 0.02125(13) 0.02590(13) 0.00109(8) 0.00508(9) -0.00063(8) O1 0.0204(5) 0.0259(5) 0.0326(6) 0.0100(5) 0.0000(4) -0.0021(4) O003 0.0313(7) 0.0388(8) 0.0343(8) -0.0086(6) 0.0097(6) -0.0091(6) O004 0.0455(9) 0.0303(8) 0.0279(7) -0.0021(6) 0.0078(6) -0.0051(6) O005 0.0269(8) 0.0387(8) 0.0623(10) -0.0149(8) 0.0087(7) -0.0029(6) O006 0.0339(8) 0.0305(8) 0.0565(10) 0.0123(7) 0.0084(7) -0.0036(6) O007 0.0309(8) 0.0464(9) 0.0414(9) -0.0039(7) 0.0084(7) 0.0070(7) O008 0.0284(8) 0.0631(11) 0.0441(9) -0.0048(8) 0.0144(7) 0.0084(8) N009 0.0201(6) 0.0250(6) 0.0316(7) 0.0064(6) 0.0027(5) -0.0033(5) N00A 0.0227(6) 0.0226(6) 0.0309(7) 0.0070(6) 0.0032(6) -0.0009(5) O00B 0.0525(10) 0.0297(8) 0.0526(10) 0.0037(7) -0.0062(8) -0.0084(7) O00C 0.029(3) 0.057(5) 0.074(7) -0.008(4) 0.016(3) 0.007(3) O00D 0.0743(13) 0.0662(12) 0.0348(9) -0.0014(8) 0.0120(9) 0.0295(10) N00E 0.0322(9) 0.0323(9) 0.0255(8) -0.0039(6) 0.0031(7) -0.0024(7) N00F 0.0360(10) 0.0498(11) 0.0319(10) 0.0009(8) 0.0050(8) 0.0153(8) N00G 0.0239(9) 0.0421(11) 0.0651(14) 0.0241(10) -0.0067(9) -0.0069(9) C00H 0.0223(9) 0.0246(9) 0.0285(10) 0.0032(7) 0.0035(7) 0.0002(7) N00I 0.0245(10) 0.0381(11) 0.0562(13) 0.0238(9) -0.0012(9) -0.0010(8) C00J 0.0212(9) 0.0226(9) 0.0279(9) 0.0015(7) 0.0045(7) 0.0007(7) O00K 0.055(5) 0.074(8) 0.046(3) -0.011(4) -0.014(3) 0.035(5) O2 0.052(5) 0.073(7) 0.049(4) -0.006(5) -0.004(4) 0.039(5) O00L 0.075(6) 0.084(8) 0.032(2) 0.009(3) 0.009(3) 0.044(7) 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' Zn Zn 0.2839 1.4301 '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 O003 Zn01 N009 87.17(6) . . ? O003 Zn01 N00A 94.16(6) . 2_556 ? O004 Zn01 O003 174.85(6) . . ? O004 Zn01 O008 91.78(7) . . ? O004 Zn01 N009 89.42(6) . . ? O004 Zn01 N00A 89.78(6) . 2_556 ? O006 Zn01 O003 94.56(6) . . ? O006 Zn01 O004 88.96(6) . . ? O006 Zn01 O008 88.81(7) . . ? O006 Zn01 N009 177.64(6) . . ? O006 Zn01 N00A 86.82(6) . 2_556 ? O008 Zn01 O003 84.55(6) . . ? O008 Zn01 N009 92.96(7) . . ? O008 Zn01 N00A 175.33(7) . 2_556 ? N009 Zn01 N00A 91.46(6) . 2_556 ? N009 O1 H1 125.5 . . ? N009 O1 N00A 108.96(12) . . ? N00A O1 H1 125.5 . . ? Zn01 O003 H00A 109.6 . . ? Zn01 O003 H00B 109.6 . . ? H00A O003 H00B 104.3 . . ? Zn01 O004 H00C 109.5 . . ? Zn01 O004 H00D 109.4 . . ? H00C O004 H00D 104.4 . . ? Zn01 O006 H00E 110.0 . . ? Zn01 O006 H00F 109.9 . . ? H00E O006 H00F 104.0 . . ? Zn01 O008 H00G 126.0 . . ? Zn01 O008 H00H 128.6 . . ? H00G O008 H00H 104.5 . . ? O1 N009 Zn01 116.00(10) . . ? C00H N009 Zn01 136.70(13) . . ? C00H N009 O1 107.30(14) . . ? O1 N00A Zn01 114.56(10) . 2_546 ? C00J N00A Zn01 135.73(13) . 2_546 ? C00J N00A O1 107.00(14) . . ? O007 N00E O005 120.27(17) . . ? O007 N00E O00B 120.55(18) . . ? O00B N00E O005 119.18(18) . . ? O00C N00F O00K 117.3(12) . . ? O00D N00F O00C 124.1(11) . . ? O00D N00F O00K 118.0(6) . . ? O00D N00F O2 120.0(9) . . ? O00D N00F O00L 119.2(5) . . ? O2 N00F O00L 119.9(10) . . ? C00H N00G H00I 118.1(19) . . ? C00H N00G H00J 122(2) . . ? H00I N00G H00J 120(3) . . ? N009 C00H N00G 125.81(18) . . ? N009 C00H C00J 108.35(16) . . ? N00G C00H C00J 125.79(18) . . ? C00J N00I H00K 119.3(17) . . ? C00J N00I H00L 122(2) . . ? H00K N00I H00L 118(3) . . ? N00A C00J C00H 108.38(16) . . ? N00A C00J N00I 125.56(18) . . ? N00I C00J C00H 126.06(18) . . ? 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 Zn01 O003 2.0942(14) . ? Zn01 O004 2.0618(14) . ? Zn01 O006 2.0511(14) . ? Zn01 O008 2.0930(15) . ? Zn01 N009 2.1424(15) . ? Zn01 N00A 2.1990(15) 2_556 ? O1 H1 0.9300 . ? O1 N009 1.3917(19) . ? O1 N00A 1.3959(19) . ? O003 H00A 0.8532 . ? O003 H00B 0.8532 . ? O004 H00C 0.8522 . ? O004 H00D 0.8517 . ? O005 N00E 1.252(2) . ? O006 H00E 0.8582 . ? O006 H00F 0.8586 . ? O007 N00E 1.242(2) . ? O008 H00G 0.8498 . ? O008 H00H 0.8494 . ? N009 C00H 1.297(2) . ? N00A C00J 1.300(2) . ? O00B N00E 1.243(2) . ? O00C N00F 1.230(11) . ? O00D N00F 1.220(3) . ? N00F O00K 1.266(7) . ? N00F O2 1.243(9) . ? N00F O00L 1.243(6) . ? N00G C00H 1.335(3) . ? N00G H00I 0.81(3) . ? N00G H00J 0.80(3) . ? C00H C00J 1.451(3) . ? N00I C00J 1.331(3) . ? N00I H00K 0.84(3) . ? N00I H00L 0.72(3) . ? 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 Zn01 N009 C00H N00G 2.5(3) . . . . ? Zn01 N009 C00H C00J -179.75(14) . . . . ? Zn01 N00A C00J C00H -160.20(14) 2_546 . . . ? Zn01 N00A C00J N00I 19.6(3) 2_546 . . . ? O1 N009 C00H N00G -177.3(2) . . . . ? O1 N009 C00H C00J 0.4(2) . . . . ? O1 N00A C00J C00H -0.7(2) . . . . ? O1 N00A C00J N00I 179.1(2) . . . . ? N009 O1 N00A Zn01 165.40(11) . . . 2_546 ? N009 O1 N00A C00J 1.02(19) . . . . ? N009 C00H C00J N00A 0.2(2) . . . . ? N009 C00H C00J N00I -179.6(2) . . . . ? N00A O1 N009 Zn01 179.24(11) . . . . ? N00A O1 N009 C00H -0.90(19) . . . . ? N00G C00H C00J N00A 177.9(2) . . . . ? N00G C00H C00J N00I -1.9(4) . . . . ?