#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:25:19 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306454 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064341.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_7064341 loop_ _publ_author_name 'Das, Anisha' 'Nama, Debabrata' 'Majumder, Chinmoy' 'Roy, Subhadip' 'Singh, S. Sureshkumar' 'Sandham, Alka' 'Singh, Salam Pradeep' 'Roy, Manojit' 'Misra, Tarun Kumar' _publ_section_title ; Crystallographic, topological, antidiabetic, and docking evaluation of an azo-enamine ligand and its triphenyltin(iv) coordination polymer ; _journal_issue 17 _journal_name_full 'New Journal of Chemistry' _journal_page_first 7142 _journal_page_last 7151 _journal_paper_doi 10.1039/D5NJ03575A _journal_volume 50 _journal_year 2026 _chemical_formula_sum 'C34 H29 N3 O4 Sn' _chemical_formula_weight 662.29 _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 _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2025-08-31 deposited with the CCDC. 2026-03-09 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.5350(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.5962(2) _cell_length_b 19.0791(3) _cell_length_c 13.6158(2) _cell_measurement_reflns_used 9964 _cell_measurement_temperature 298(2) _cell_measurement_theta_max 68.29 _cell_measurement_theta_min 2.32 _cell_volume 3011.35(8) _computing_cell_refinement 'APEX3/SAINT (Bruker, 2016)' _computing_data_collection 'APEX3(Bruker, 2016)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2016)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker D8 Venture Diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0466 _diffrn_reflns_av_unetI/netI 0.0207 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 65108 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.351 _diffrn_reflns_theta_min 3.989 _diffrn_source 'micro focus sealed tube' _exptl_absorpt_coefficient_mu 7.095 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.5378 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 - Bruker AXS' _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.461 _exptl_crystal_description block _exptl_crystal_F_000 1344 _exptl_crystal_size_max 0.302 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.086 _refine_diff_density_max 1.014 _refine_diff_density_min -0.441 _refine_diff_density_rms 0.061 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 385 _refine_ls_number_reflns 5522 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.077 _refine_ls_R_factor_all 0.0359 _refine_ls_R_factor_gt 0.0307 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+4.5633P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0710 _refine_ls_wR_factor_ref 0.0748 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4971 _reflns_number_total 5522 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj03575a2.cif _cod_data_source_block shelx _cod_depositor_comments 'Adding full bibliography for 7064341--7064342.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7064341 _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 0.223 _shelx_estimated_absorpt_t_max 0.581 _shelx_res_file ; TITL DN1_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 15:05:06 on 10-Apr-2023 CELL 1.54178 11.5962 19.0791 13.6158 90.000 91.535 90.000 ZERR 4.00 0.0002 0.0003 0.0002 0.000 0.001 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O SN UNIT 136 116 12 16 4 MERG 2 DFIX 0.82 0.02 O4 H4A FMAP 2 PLAN 10 SIZE 0.086 0.113 0.302 ACTA HTAB C32 O4 HTAB N3 O3 EQIV $3 -x+1/2, y+1/2, -z+3/2 HTAB O4 O2_$3 BOND $H CONF L.S. 10 TEMP 25.00 WGHT 0.023600 4.563300 FVAR 0.30225 SN1 5 0.678238 0.121616 0.749903 11.00000 0.03146 0.03572 = 0.03813 0.00335 -0.00118 0.00124 C1 1 0.610263 0.035852 0.830849 11.00000 0.03911 0.03817 = 0.04092 0.00470 -0.00042 0.00148 C2 1 0.665523 0.007329 0.912020 11.00000 0.04308 0.05602 = 0.04946 0.01043 -0.00613 -0.00177 AFIX 43 H2 2 0.734749 0.026733 0.934870 11.00000 -1.20000 AFIX 0 C3 1 0.619784 -0.050011 0.960577 11.00000 0.06144 0.06025 = 0.04998 0.01698 -0.00241 0.00576 AFIX 43 H3 2 0.658538 -0.068609 1.015289 11.00000 -1.20000 AFIX 0 C4 1 0.517624 -0.079218 0.927974 11.00000 0.06917 0.04562 = 0.06307 0.00907 0.00787 -0.00614 AFIX 43 H4 2 0.487125 -0.117599 0.960423 11.00000 -1.20000 AFIX 0 C5 1 0.460556 -0.051512 0.847159 11.00000 0.05679 0.04606 = 0.07100 0.00215 -0.00580 -0.01273 AFIX 43 H5 2 0.390922 -0.070826 0.825118 11.00000 -1.20000 AFIX 0 C6 1 0.507161 0.005424 0.798469 11.00000 0.04856 0.04475 = 0.04951 0.00519 -0.00946 -0.00537 AFIX 43 H6 2 0.468707 0.023491 0.743254 11.00000 -1.20000 AFIX 0 C7 1 0.734381 0.222022 0.799470 11.00000 0.03525 0.03739 = 0.04678 0.00536 -0.00003 0.00473 C8 1 0.721610 0.244777 0.892927 11.00000 0.12626 0.06714 = 0.05617 -0.01069 0.01925 -0.03754 AFIX 43 H8 2 0.685617 0.215955 0.937881 11.00000 -1.20000 AFIX 0 C9 1 0.761364 0.310477 0.922861 11.00000 0.13381 0.07459 = 0.07029 -0.02590 0.01223 -0.03050 AFIX 43 H9 2 0.752021 0.324638 0.987519 11.00000 -1.20000 AFIX 0 C10 1 0.813016 0.353713 0.859731 11.00000 0.07730 0.04132 = 0.09653 -0.00435 -0.01085 -0.00922 AFIX 43 H10 2 0.841914 0.396915 0.880273 11.00000 -1.20000 AFIX 0 C11 1 0.821688 0.332622 0.765830 11.00000 0.12254 0.05922 = 0.10572 0.01340 0.02525 -0.03606 AFIX 43 H11 2 0.854303 0.362706 0.720560 11.00000 -1.20000 AFIX 0 C12 1 0.783079 0.266910 0.734719 11.00000 0.09462 0.06455 = 0.06271 0.00053 0.02012 -0.01926 AFIX 43 H12 2 0.790582 0.253636 0.669480 11.00000 -1.20000 AFIX 0 C13 1 0.718357 0.092881 0.602714 11.00000 0.04476 0.03918 = 0.04119 0.00106 0.00472 -0.00007 C14 1 0.633327 0.070532 0.537952 11.00000 0.08236 0.10808 = 0.05355 -0.02185 0.01132 -0.05045 AFIX 43 H14 2 0.557635 0.067981 0.558581 11.00000 -1.20000 AFIX 0 C15 1 0.657697 0.051899 0.443499 11.00000 0.14382 0.15324 = 0.06359 -0.04190 0.01780 -0.08253 AFIX 43 H15 2 0.598651 0.036779 0.401050 11.00000 -1.20000 AFIX 0 C16 1 0.768925 0.055416 0.411077 11.00000 0.14840 0.10440 = 0.06121 -0.02849 0.03706 -0.02552 AFIX 43 H16 2 0.785613 0.042222 0.347257 11.00000 -1.20000 AFIX 0 C17 1 0.852966 0.078138 0.472790 11.00000 0.07796 0.14379 = 0.07833 -0.01083 0.03456 0.01429 AFIX 43 H17 2 0.928154 0.081826 0.451247 11.00000 -1.20000 AFIX 0 C18 1 0.828140 0.096108 0.568408 11.00000 0.04600 0.11377 = 0.05785 -0.01038 0.00476 0.00394 AFIX 43 H18 2 0.887756 0.110799 0.610578 11.00000 -1.20000 AFIX 0 C19 1 0.436193 0.176314 0.761167 11.00000 0.03366 0.03175 = 0.05202 0.00955 0.00027 0.00142 C20 1 0.317703 0.189035 0.718137 11.00000 0.03194 0.03846 = 0.04558 0.00306 0.00241 0.00066 C21 1 0.238834 0.134530 0.711970 11.00000 0.04334 0.04085 = 0.07552 0.01174 0.00018 -0.00955 AFIX 43 H21 2 0.260334 0.089907 0.732969 11.00000 -1.20000 AFIX 0 C22 1 0.128767 0.146083 0.674908 11.00000 0.03871 0.05964 = 0.09337 0.01428 -0.00521 -0.01759 AFIX 43 H22 2 0.076423 0.109209 0.670607 11.00000 -1.20000 AFIX 0 C23 1 0.096034 0.212145 0.644191 11.00000 0.03045 0.06673 = 0.09865 0.00964 -0.01052 -0.00411 AFIX 43 H23 2 0.021508 0.219785 0.619581 11.00000 -1.20000 AFIX 0 C24 1 0.173017 0.266655 0.649802 11.00000 0.03725 0.04274 = 0.08018 0.00470 -0.00413 0.00656 AFIX 43 H24 2 0.150568 0.311153 0.628987 11.00000 -1.20000 AFIX 0 C25 1 0.284649 0.255539 0.686570 11.00000 0.03174 0.03352 = 0.04991 -0.00075 0.00143 -0.00046 C26 1 0.425571 0.419421 0.666122 11.00000 0.03648 0.03125 = 0.04624 -0.00176 -0.00329 -0.00249 C27 1 0.399456 0.480356 0.617414 11.00000 0.03753 0.03787 = 0.04799 0.00055 -0.01030 -0.00147 AFIX 43 H27 2 0.331941 0.482589 0.579109 11.00000 -1.20000 AFIX 0 C28 1 0.470521 0.539163 0.623228 11.00000 0.03523 0.03274 = 0.04222 0.00007 -0.00171 0.00195 C29 1 0.572819 0.537190 0.683836 11.00000 0.03240 0.03332 = 0.04584 -0.00306 0.00027 0.00134 C30 1 0.598025 0.473422 0.732763 11.00000 0.03507 0.04333 = 0.06801 0.00674 -0.01772 -0.00077 AFIX 43 H30 2 0.664654 0.470327 0.772080 11.00000 -1.20000 AFIX 0 C31 1 0.527918 0.416430 0.724170 11.00000 0.04119 0.03436 = 0.06118 0.00775 -0.00803 0.00285 AFIX 43 H31 2 0.547703 0.375174 0.756866 11.00000 -1.20000 AFIX 0 C32 1 0.437675 0.599745 0.568033 11.00000 0.04305 0.04140 = 0.05057 0.00545 -0.00799 -0.00108 AFIX 43 H32 2 0.373492 0.595674 0.525988 11.00000 -1.20000 AFIX 0 C33 1 0.445470 0.721990 0.517882 11.00000 0.06288 0.04873 = 0.07608 0.02426 0.00083 -0.00320 AFIX 23 H33A 2 0.433897 0.710639 0.448878 11.00000 -1.20000 H33B 2 0.502634 0.759019 0.522993 11.00000 -1.20000 AFIX 0 C34 1 0.333727 0.747554 0.558599 11.00000 0.07691 0.04234 = 0.07235 0.00980 -0.00002 0.00698 AFIX 23 H34A 2 0.341127 0.752341 0.629412 11.00000 -1.20000 H34B 2 0.314040 0.792989 0.530930 11.00000 -1.20000 AFIX 0 N1 3 0.370922 0.308746 0.696460 11.00000 0.03604 0.03045 = 0.05687 0.00050 -0.00324 0.00142 N2 3 0.343495 0.364815 0.655616 11.00000 0.04043 0.03440 = 0.05379 0.00263 -0.00750 -0.00122 N3 3 0.488697 0.659403 0.571134 11.00000 0.04476 0.03998 = 0.06048 0.00906 -0.00133 -0.00048 H3N 2 0.550855 0.661465 0.609562 11.00000 -1.20000 O1 4 0.509212 0.156311 0.698459 11.00000 0.03082 0.05163 = 0.05252 0.01005 0.00085 0.00793 O2 4 0.454226 0.182104 0.849751 11.00000 0.04643 0.06582 = 0.05219 0.00144 -0.00415 0.00492 O3 4 0.636579 0.592845 0.692561 11.00000 0.03435 0.03489 = 0.06698 0.00128 -0.01102 -0.00462 O4 4 0.247059 0.698509 0.534010 11.00000 0.06324 0.07241 = 0.08046 -0.00472 0.00755 0.00202 H4A 2 0.186560 0.705028 0.567887 11.00000 -1.50000 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM DN1_a.res in P2(1)/n REM wR2 = 0.0748, GooF = S = 1.077, Restrained GooF = 1.077 for all data REM R1 = 0.0307 for 4971 Fo > 4sig(Fo) and 0.0359 for all 5522 data REM 385 parameters refined using 1 restraints END WGHT 0.0231 4.3604 REM Highest difference peak 1.014, deepest hole -0.441, 1-sigma level 0.061 Q1 1 0.7355 0.1532 0.7540 11.00000 0.05 1.01 Q2 1 0.6696 0.1250 0.8172 11.00000 0.05 0.55 Q3 1 0.7017 0.1109 0.6636 11.00000 0.05 0.46 Q4 1 0.8433 0.2494 0.7791 11.00000 0.05 0.38 Q5 1 0.5348 0.6229 0.7483 11.00000 0.05 0.36 Q6 1 0.6375 0.0636 0.7980 11.00000 0.05 0.34 Q7 1 0.6741 0.6370 0.7539 11.00000 0.05 0.33 Q8 1 0.6644 0.0646 0.7178 11.00000 0.05 0.31 Q9 1 0.5777 0.1174 0.7776 11.00000 0.05 0.30 Q10 1 0.9007 0.3135 0.7881 11.00000 0.05 0.30 ; _shelx_res_checksum 59654 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 Sn1 Sn 0.67824(2) 0.12162(2) 0.74990(2) 0.03514(7) Uani 1 1 d . . . . . C1 C 0.6103(3) 0.03585(16) 0.8308(2) 0.0394(7) Uani 1 1 d . . . . . C2 C 0.6655(3) 0.00733(19) 0.9120(3) 0.0497(8) Uani 1 1 d . . . . . H2 H 0.734749 0.026733 0.934870 0.060 Uiso 1 1 calc R U . . . C3 C 0.6198(3) -0.0500(2) 0.9606(3) 0.0573(9) Uani 1 1 d . . . . . H3 H 0.658538 -0.068609 1.015289 0.069 Uiso 1 1 calc R U . . . C4 C 0.5176(3) -0.0792(2) 0.9280(3) 0.0592(9) Uani 1 1 d . . . . . H4 H 0.487125 -0.117599 0.960423 0.071 Uiso 1 1 calc R U . . . C5 C 0.4606(3) -0.05151(19) 0.8472(3) 0.0581(9) Uani 1 1 d . . . . . H5 H 0.390922 -0.070826 0.825118 0.070 Uiso 1 1 calc R U . . . C6 C 0.5072(3) 0.00542(18) 0.7985(3) 0.0478(8) Uani 1 1 d . . . . . H6 H 0.468707 0.023491 0.743254 0.057 Uiso 1 1 calc R U . . . C7 C 0.7344(3) 0.22202(16) 0.7995(2) 0.0398(7) Uani 1 1 d . . . . . C8 C 0.7216(5) 0.2448(2) 0.8929(3) 0.0829(15) Uani 1 1 d . . . . . H8 H 0.685617 0.215955 0.937881 0.099 Uiso 1 1 calc R U . . . C9 C 0.7614(5) 0.3105(3) 0.9229(4) 0.0927(16) Uani 1 1 d . . . . . H9 H 0.752021 0.324638 0.987519 0.111 Uiso 1 1 calc R U . . . C10 C 0.8130(4) 0.3537(2) 0.8597(4) 0.0720(12) Uani 1 1 d . . . . . H10 H 0.841914 0.396915 0.880273 0.086 Uiso 1 1 calc R U . . . C11 C 0.8217(5) 0.3326(3) 0.7658(4) 0.0954(17) Uani 1 1 d . . . . . H11 H 0.854303 0.362706 0.720560 0.115 Uiso 1 1 calc R U . . . C12 C 0.7831(4) 0.2669(2) 0.7347(3) 0.0736(12) Uani 1 1 d . . . . . H12 H 0.790582 0.253636 0.669480 0.088 Uiso 1 1 calc R U . . . C13 C 0.7184(3) 0.09288(16) 0.6027(2) 0.0416(7) Uani 1 1 d . . . . . C14 C 0.6333(4) 0.0705(3) 0.5380(3) 0.0812(15) Uani 1 1 d . . . . . H14 H 0.557635 0.067981 0.558581 0.097 Uiso 1 1 calc R U . . . C15 C 0.6577(6) 0.0519(4) 0.4435(4) 0.120(3) Uani 1 1 d . . . . . H15 H 0.598651 0.036779 0.401050 0.144 Uiso 1 1 calc R U . . . C16 C 0.7689(6) 0.0554(3) 0.4111(4) 0.104(2) Uani 1 1 d . . . . . H16 H 0.785613 0.042222 0.347257 0.125 Uiso 1 1 calc R U . . . C17 C 0.8530(5) 0.0781(4) 0.4728(4) 0.0994(18) Uani 1 1 d . . . . . H17 H 0.928154 0.081826 0.451247 0.119 Uiso 1 1 calc R U . . . C18 C 0.8281(3) 0.0961(3) 0.5684(3) 0.0725(12) Uani 1 1 d . . . . . H18 H 0.887756 0.110799 0.610578 0.087 Uiso 1 1 calc R U . . . C19 C 0.4362(2) 0.17631(15) 0.7612(2) 0.0392(7) Uani 1 1 d . . . . . C20 C 0.3177(2) 0.18903(16) 0.7181(2) 0.0386(7) Uani 1 1 d . . . . . C21 C 0.2388(3) 0.13453(18) 0.7120(3) 0.0533(9) Uani 1 1 d . . . . . H21 H 0.260334 0.089907 0.732969 0.064 Uiso 1 1 calc R U . . . C22 C 0.1288(3) 0.1461(2) 0.6749(3) 0.0640(11) Uani 1 1 d . . . . . H22 H 0.076423 0.109209 0.670607 0.077 Uiso 1 1 calc R U . . . C23 C 0.0960(3) 0.2121(2) 0.6442(3) 0.0655(11) Uani 1 1 d . . . . . H23 H 0.021508 0.219785 0.619581 0.079 Uiso 1 1 calc R U . . . C24 C 0.1730(3) 0.26666(18) 0.6498(3) 0.0535(9) Uani 1 1 d . . . . . H24 H 0.150568 0.311153 0.628987 0.064 Uiso 1 1 calc R U . . . C25 C 0.2846(2) 0.25554(15) 0.6866(2) 0.0384(7) Uani 1 1 d . . . . . C26 C 0.4256(3) 0.41942(15) 0.6661(2) 0.0381(6) Uani 1 1 d . . . . . C27 C 0.3995(3) 0.48036(16) 0.6174(2) 0.0413(7) Uani 1 1 d . . . . . H27 H 0.331941 0.482589 0.579109 0.050 Uiso 1 1 calc R U . . . C28 C 0.4705(2) 0.53916(15) 0.6232(2) 0.0368(6) Uani 1 1 d . . . . . C29 C 0.5728(2) 0.53719(15) 0.6838(2) 0.0372(6) Uani 1 1 d . . . . . C30 C 0.5980(3) 0.47342(17) 0.7328(3) 0.0491(8) Uani 1 1 d . . . . . H30 H 0.664654 0.470327 0.772080 0.059 Uiso 1 1 calc R U . . . C31 C 0.5279(3) 0.41643(17) 0.7242(3) 0.0457(8) Uani 1 1 d . . . . . H31 H 0.547703 0.375174 0.756866 0.055 Uiso 1 1 calc R U . . . C32 C 0.4377(3) 0.59975(17) 0.5680(2) 0.0452(7) Uani 1 1 d . . . . . H32 H 0.373492 0.595674 0.525988 0.054 Uiso 1 1 calc R U . . . C33 C 0.4455(3) 0.7220(2) 0.5179(3) 0.0626(10) Uani 1 1 d . . . . . H33A H 0.433897 0.710639 0.448878 0.075 Uiso 1 1 calc R U . . . H33B H 0.502634 0.759019 0.522993 0.075 Uiso 1 1 calc R U . . . C34 C 0.3337(4) 0.7476(2) 0.5586(3) 0.0639(10) Uani 1 1 d . . . . . H34A H 0.341127 0.752341 0.629412 0.077 Uiso 1 1 calc R U . . . H34B H 0.314040 0.792989 0.530930 0.077 Uiso 1 1 calc R U . . . N1 N 0.3709(2) 0.30875(13) 0.6965(2) 0.0412(6) Uani 1 1 d . . . . . N2 N 0.3435(2) 0.36482(13) 0.6556(2) 0.0430(6) Uani 1 1 d . . . . . N3 N 0.4887(2) 0.65940(15) 0.5711(2) 0.0485(7) Uani 1 1 d . . . . . H3N H 0.551(3) 0.661(2) 0.610(3) 0.058 Uiso 1 1 d . U . . . O1 O 0.50921(17) 0.15631(12) 0.69846(16) 0.0450(5) Uani 1 1 d . . . . . O2 O 0.4542(2) 0.18210(14) 0.84975(18) 0.0549(6) Uani 1 1 d . . . . . O3 O 0.63658(17) 0.59285(11) 0.69256(18) 0.0456(5) Uani 1 1 d . . . . . O4 O 0.2471(3) 0.69851(17) 0.5340(2) 0.0719(8) Uani 1 1 d D . . . . H4A H 0.187(3) 0.705(3) 0.568(4) 0.108 Uiso 1 1 d D 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 Sn1 0.03146(11) 0.03572(12) 0.03813(12) 0.00335(8) -0.00118(7) 0.00124(8) C1 0.0391(16) 0.0382(16) 0.0409(16) 0.0047(13) -0.0004(13) 0.0015(13) C2 0.0431(17) 0.056(2) 0.0495(19) 0.0104(16) -0.0061(14) -0.0018(15) C3 0.061(2) 0.060(2) 0.050(2) 0.0170(17) -0.0024(17) 0.0058(18) C4 0.069(2) 0.046(2) 0.063(2) 0.0091(17) 0.0079(19) -0.0061(18) C5 0.057(2) 0.046(2) 0.071(2) 0.0021(18) -0.0058(18) -0.0127(17) C6 0.0486(18) 0.0448(18) 0.0495(19) 0.0052(15) -0.0095(15) -0.0054(15) C7 0.0352(15) 0.0374(16) 0.0468(17) 0.0054(13) 0.0000(13) 0.0047(12) C8 0.126(4) 0.067(3) 0.056(2) -0.011(2) 0.019(3) -0.038(3) C9 0.134(5) 0.075(3) 0.070(3) -0.026(3) 0.012(3) -0.031(3) C10 0.077(3) 0.041(2) 0.097(3) -0.004(2) -0.011(2) -0.0092(19) C11 0.123(4) 0.059(3) 0.106(4) 0.013(3) 0.025(3) -0.036(3) C12 0.095(3) 0.065(3) 0.063(3) 0.001(2) 0.020(2) -0.019(2) C13 0.0448(17) 0.0392(16) 0.0412(17) 0.0011(13) 0.0047(13) -0.0001(13) C14 0.082(3) 0.108(4) 0.054(2) -0.022(2) 0.011(2) -0.050(3) C15 0.144(5) 0.153(6) 0.064(3) -0.042(3) 0.018(3) -0.083(5) C16 0.148(6) 0.104(4) 0.061(3) -0.028(3) 0.037(3) -0.026(4) C17 0.078(3) 0.144(5) 0.078(3) -0.011(3) 0.035(3) 0.014(3) C18 0.046(2) 0.114(4) 0.058(2) -0.010(2) 0.0048(18) 0.004(2) C19 0.0337(15) 0.0317(15) 0.0520(19) 0.0095(13) 0.0003(13) 0.0014(12) C20 0.0319(14) 0.0385(16) 0.0456(17) 0.0031(13) 0.0024(12) 0.0007(12) C21 0.0433(18) 0.0409(18) 0.076(2) 0.0117(17) 0.0002(17) -0.0096(14) C22 0.0387(18) 0.060(2) 0.093(3) 0.014(2) -0.0052(18) -0.0176(17) C23 0.0304(17) 0.067(3) 0.099(3) 0.010(2) -0.0105(18) -0.0041(16) C24 0.0372(17) 0.0427(19) 0.080(3) 0.0047(17) -0.0041(16) 0.0066(14) C25 0.0317(14) 0.0335(15) 0.0499(18) -0.0007(13) 0.0014(13) -0.0005(12) C26 0.0365(15) 0.0312(15) 0.0462(17) -0.0018(13) -0.0033(13) -0.0025(12) C27 0.0375(16) 0.0379(16) 0.0480(18) 0.0005(13) -0.0103(13) -0.0015(13) C28 0.0352(15) 0.0327(15) 0.0422(16) 0.0001(12) -0.0017(12) 0.0019(12) C29 0.0324(14) 0.0333(15) 0.0458(17) -0.0031(13) 0.0003(12) 0.0013(12) C30 0.0351(16) 0.0433(18) 0.068(2) 0.0067(16) -0.0177(15) -0.0008(14) C31 0.0412(17) 0.0344(16) 0.061(2) 0.0078(14) -0.0080(15) 0.0028(13) C32 0.0431(17) 0.0414(17) 0.0506(19) 0.0054(14) -0.0080(14) -0.0011(14) C33 0.063(2) 0.049(2) 0.076(3) 0.0243(19) 0.001(2) -0.0032(17) C34 0.077(3) 0.042(2) 0.072(3) 0.0098(18) 0.000(2) 0.0070(19) N1 0.0360(13) 0.0304(13) 0.0569(16) 0.0005(12) -0.0032(11) 0.0014(10) N2 0.0404(14) 0.0344(14) 0.0538(16) 0.0026(12) -0.0075(12) -0.0012(11) N3 0.0448(15) 0.0400(15) 0.0605(18) 0.0091(13) -0.0013(13) -0.0005(12) O1 0.0308(10) 0.0516(13) 0.0525(13) 0.0100(10) 0.0009(9) 0.0079(9) O2 0.0464(13) 0.0658(16) 0.0522(15) 0.0014(12) -0.0041(11) 0.0049(11) O3 0.0343(11) 0.0349(11) 0.0670(15) 0.0013(10) -0.0110(10) -0.0046(9) O4 0.0632(17) 0.0724(19) 0.080(2) -0.0047(16) 0.0075(15) 0.0020(15) 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn 0.0259 5.4591 '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 C7 Sn1 C1 129.82(12) . . ? C7 Sn1 C13 117.08(12) . . ? C1 Sn1 C13 112.30(12) . . ? C7 Sn1 O1 95.39(10) . . ? C1 Sn1 O1 93.31(10) . . ? C13 Sn1 O1 89.60(11) . . ? C7 Sn1 O3 80.45(9) . 2_646 ? C1 Sn1 O3 89.74(10) . 2_646 ? C13 Sn1 O3 91.89(10) . 2_646 ? O1 Sn1 O3 175.82(8) . 2_646 ? C2 C1 C6 117.9(3) . . ? C2 C1 Sn1 123.2(2) . . ? C6 C1 Sn1 118.9(2) . . ? C1 C2 C3 121.2(3) . . ? C1 C2 H2 119.4 . . ? C3 C2 H2 119.4 . . ? C4 C3 C2 120.2(3) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 119.7(3) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C4 C5 C6 119.8(3) . . ? C4 C5 H5 120.1 . . ? C6 C5 H5 120.1 . . ? C5 C6 C1 121.2(3) . . ? C5 C6 H6 119.4 . . ? C1 C6 H6 119.4 . . ? C8 C7 C12 117.6(4) . . ? C8 C7 Sn1 123.1(3) . . ? C12 C7 Sn1 119.3(3) . . ? C7 C8 C9 121.3(4) . . ? C7 C8 H8 119.4 . . ? C9 C8 H8 119.4 . . ? C10 C9 C8 121.0(4) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 118.0(4) . . ? C9 C10 H10 121.0 . . ? C11 C10 H10 121.0 . . ? C10 C11 C12 121.7(4) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C7 C12 C11 120.3(4) . . ? C7 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C18 C13 C14 116.9(3) . . ? C18 C13 Sn1 122.4(3) . . ? C14 C13 Sn1 120.7(3) . . ? C15 C14 C13 121.4(5) . . ? C15 C14 H14 119.3 . . ? C13 C14 H14 119.3 . . ? C14 C15 C16 120.5(5) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C17 C16 C15 119.1(5) . . ? C17 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? C16 C17 C18 120.2(5) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C13 C18 C17 121.9(4) . . ? C13 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? O2 C19 O1 126.0(3) . . ? O2 C19 C20 120.1(3) . . ? O1 C19 C20 113.9(3) . . ? C21 C20 C25 119.3(3) . . ? C21 C20 C19 119.9(3) . . ? C25 C20 C19 120.7(3) . . ? C22 C21 C20 120.4(3) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C23 120.2(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 119.9 . . ? C24 C23 C22 120.2(3) . . ? C24 C23 H23 119.9 . . ? C22 C23 H23 119.9 . . ? C23 C24 C25 120.2(3) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C20 C25 C24 119.8(3) . . ? C20 C25 N1 115.6(3) . . ? C24 C25 N1 124.6(3) . . ? C27 C26 C31 118.6(3) . . ? C27 C26 N2 115.9(3) . . ? C31 C26 N2 125.5(3) . . ? C26 C27 C28 122.3(3) . . ? C26 C27 H27 118.9 . . ? C28 C27 H27 118.9 . . ? C27 C28 C32 118.3(3) . . ? C27 C28 C29 119.5(3) . . ? C32 C28 C29 122.2(3) . . ? O3 C29 C30 123.4(3) . . ? O3 C29 C28 119.6(3) . . ? C30 C29 C28 117.0(3) . . ? C31 C30 C29 122.1(3) . . ? C31 C30 H30 118.9 . . ? C29 C30 H30 118.9 . . ? C30 C31 C26 120.5(3) . . ? C30 C31 H31 119.7 . . ? C26 C31 H31 119.7 . . ? N3 C32 C28 125.9(3) . . ? N3 C32 H32 117.1 . . ? C28 C32 H32 117.1 . . ? N3 C33 C34 111.4(3) . . ? N3 C33 H33A 109.3 . . ? C34 C33 H33A 109.3 . . ? N3 C33 H33B 109.3 . . ? C34 C33 H33B 109.3 . . ? H33A C33 H33B 108.0 . . ? O4 C34 C33 108.3(3) . . ? O4 C34 H34A 110.0 . . ? C33 C34 H34A 110.0 . . ? O4 C34 H34B 110.0 . . ? C33 C34 H34B 110.0 . . ? H34A C34 H34B 108.4 . . ? N2 N1 C25 113.5(2) . . ? N1 N2 C26 115.1(2) . . ? C32 N3 C33 123.4(3) . . ? C32 N3 H3N 115(3) . . ? C33 N3 H3N 121(3) . . ? C19 O1 Sn1 119.04(19) . . ? C29 O3 Sn1 137.80(19) . 2_656 ? C34 O4 H4A 111(4) . . ? 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 Sn1 C7 2.127(3) . ? Sn1 C1 2.135(3) . ? Sn1 C13 2.141(3) . ? Sn1 O1 2.167(2) . ? Sn1 O3 2.332(2) 2_646 ? C1 C2 1.375(4) . ? C1 C6 1.390(4) . ? C2 C3 1.391(5) . ? C2 H2 0.9300 . ? C3 C4 1.372(5) . ? C3 H3 0.9300 . ? C4 C5 1.374(5) . ? C4 H4 0.9300 . ? C5 C6 1.390(5) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C8 1.356(5) . ? C7 C12 1.362(5) . ? C8 C9 1.393(6) . ? C8 H8 0.9300 . ? C9 C10 1.344(7) . ? C9 H9 0.9300 . ? C10 C11 1.347(7) . ? C10 H10 0.9300 . ? C11 C12 1.393(6) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 C18 1.369(5) . ? C13 C14 1.373(5) . ? C14 C15 1.371(6) . ? C14 H14 0.9300 . ? C15 C16 1.376(8) . ? C15 H15 0.9300 . ? C16 C17 1.342(8) . ? C16 H16 0.9300 . ? C17 C18 1.384(6) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 O2 1.224(4) . ? C19 O1 1.277(4) . ? C19 C20 1.499(4) . ? C20 C21 1.386(4) . ? C20 C25 1.390(4) . ? C21 C22 1.378(5) . ? C21 H21 0.9300 . ? C22 C23 1.378(5) . ? C22 H22 0.9300 . ? C23 C24 1.371(5) . ? C23 H23 0.9300 . ? C24 C25 1.392(4) . ? C24 H24 0.9300 . ? C25 N1 1.429(4) . ? C26 C27 1.368(4) . ? C26 C31 1.409(4) . ? C26 N2 1.416(4) . ? C27 C28 1.393(4) . ? C27 H27 0.9300 . ? C28 C32 1.425(4) . ? C28 C29 1.427(4) . ? C29 O3 1.298(4) . ? C29 C30 1.414(4) . ? C30 C31 1.361(4) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 N3 1.283(4) . ? C32 H32 0.9300 . ? C33 N3 1.478(4) . ? C33 C34 1.504(6) . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C34 O4 1.407(5) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? N1 N2 1.243(3) . ? N3 H3N 0.88(4) . ? O4 H4A 0.86(2) . ? 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 C32 H32 O4 0.93 2.45 2.932(4) 112.0 . yes N3 H3N O3 0.88(4) 1.98(4) 2.671(4) 134(3) . yes O4 H4A O2 0.86(2) 2.05(3) 2.872(4) 159(5) 2_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 C6 C1 C2 C3 -0.2(5) . . . . ? Sn1 C1 C2 C3 -177.9(3) . . . . ? C1 C2 C3 C4 -0.1(6) . . . . ? C2 C3 C4 C5 -0.1(6) . . . . ? C3 C4 C5 C6 0.6(6) . . . . ? C4 C5 C6 C1 -0.9(6) . . . . ? C2 C1 C6 C5 0.7(5) . . . . ? Sn1 C1 C6 C5 178.5(3) . . . . ? C12 C7 C8 C9 -2.7(7) . . . . ? Sn1 C7 C8 C9 178.9(4) . . . . ? C7 C8 C9 C10 0.5(9) . . . . ? C8 C9 C10 C11 2.2(9) . . . . ? C9 C10 C11 C12 -2.6(9) . . . . ? C8 C7 C12 C11 2.3(7) . . . . ? Sn1 C7 C12 C11 -179.3(4) . . . . ? C10 C11 C12 C7 0.4(9) . . . . ? C18 C13 C14 C15 0.4(8) . . . . ? Sn1 C13 C14 C15 -179.9(5) . . . . ? C13 C14 C15 C16 -0.2(10) . . . . ? C14 C15 C16 C17 -0.8(11) . . . . ? C15 C16 C17 C18 1.6(10) . . . . ? C14 C13 C18 C17 0.3(7) . . . . ? Sn1 C13 C18 C17 -179.3(4) . . . . ? C16 C17 C18 C13 -1.4(9) . . . . ? O2 C19 C20 C21 -87.9(4) . . . . ? O1 C19 C20 C21 88.7(4) . . . . ? O2 C19 C20 C25 90.4(4) . . . . ? O1 C19 C20 C25 -93.0(4) . . . . ? C25 C20 C21 C22 0.0(6) . . . . ? C19 C20 C21 C22 178.3(4) . . . . ? C20 C21 C22 C23 -0.4(7) . . . . ? C21 C22 C23 C24 0.4(7) . . . . ? C22 C23 C24 C25 0.0(7) . . . . ? C21 C20 C25 C24 0.4(5) . . . . ? C19 C20 C25 C24 -177.9(3) . . . . ? C21 C20 C25 N1 179.4(3) . . . . ? C19 C20 C25 N1 1.1(4) . . . . ? C23 C24 C25 C20 -0.4(6) . . . . ? C23 C24 C25 N1 -179.3(4) . . . . ? C31 C26 C27 C28 0.1(5) . . . . ? N2 C26 C27 C28 178.2(3) . . . . ? C26 C27 C28 C32 178.5(3) . . . . ? C26 C27 C28 C29 -1.7(5) . . . . ? C27 C28 C29 O3 -177.1(3) . . . . ? C32 C28 C29 O3 2.6(5) . . . . ? C27 C28 C29 C30 2.0(4) . . . . ? C32 C28 C29 C30 -178.2(3) . . . . ? O3 C29 C30 C31 178.3(3) . . . . ? C28 C29 C30 C31 -0.9(5) . . . . ? C29 C30 C31 C26 -0.7(6) . . . . ? C27 C26 C31 C30 1.1(5) . . . . ? N2 C26 C31 C30 -176.7(3) . . . . ? C27 C28 C32 N3 174.5(3) . . . . ? C29 C28 C32 N3 -5.3(5) . . . . ? N3 C33 C34 O4 -69.9(4) . . . . ? C20 C25 N1 N2 170.9(3) . . . . ? C24 C25 N1 N2 -10.1(5) . . . . ? C25 N1 N2 C26 178.4(3) . . . . ? C27 C26 N2 N1 176.8(3) . . . . ? C31 C26 N2 N1 -5.3(5) . . . . ? C28 C32 N3 C33 -175.1(3) . . . . ? C34 C33 N3 C32 67.1(5) . . . . ? O2 C19 O1 Sn1 4.7(4) . . . . ? C20 C19 O1 Sn1 -171.61(19) . . . . ? C30 C29 O3 Sn1 15.2(5) . . . 2_656 ? C28 C29 O3 Sn1 -165.7(2) . . . 2_656 ?