#------------------------------------------------------------------------------ #$Date: 2018-04-16 14:28:12 +0300 (Mon, 16 Apr 2018) $ #$Revision: 207350 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/15/7121514.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_7121514 loop_ _publ_author_name 'Wang, Kai-Yao' 'Ding, Dong' 'Zhang, Shu' 'Wang, Yanlong' 'Liu, Wei' 'Wang, Shuao' 'Wang, Shuai-Hua' 'Liu, Dan' 'Wang, Cheng' _publ_section_title ; Preparation of Thermochromic Selenidostannates in Deep Eutectic Solvents ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C8CC01614C _journal_year 2018 _chemical_formula_sum 'C10 H30 N2 O3 Se7 Sn3' _chemical_formula_weight 1135.15 _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' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2018-04-12 deposited with the CCDC. 2018-04-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.274(4) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.9152(4) _cell_length_b 13.6371(5) _cell_length_c 20.9056(8) _cell_measurement_reflns_used 8201 _cell_measurement_temperature 250(2) _cell_measurement_theta_max 29.8720 _cell_measurement_theta_min 5.0740 _cell_volume 2824.52(19) _computing_cell_refinement 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 250(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa dual home/near' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0631 _diffrn_reflns_av_unetI/netI 0.0427 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 26733 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.371 _diffrn_reflns_theta_min 4.860 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 11.665 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.21596 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour ORANGE _exptl_crystal_density_diffrn 2.669 _exptl_crystal_description PLATE _exptl_crystal_F_000 2064 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.954 _refine_diff_density_min -1.052 _refine_diff_density_rms 0.183 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 210 _refine_ls_number_reflns 5725 _refine_ls_number_restraints 13 _refine_ls_restrained_S_all 1.003 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0389 _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^)+(0.0325P)^2^+30.5350P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0883 _refine_ls_wR_factor_ref 0.0946 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4679 _reflns_number_total 5725 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c8cc01614c2.cif _cod_data_source_block 1-250K _cod_database_code 7121514 _shelx_shelxl_version_number 2014/7 _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_res_file ; WKY.res created by SHELXL-2014/7 TITL WKY in P2(1)/n CELL 0.71073 9.9152 13.6371 20.9056 90.000 92.274 90.000 ZERR 4.00 0.0004 0.0005 0.0008 0.000 0.004 0.000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O SE SN UNIT 40 120 8 12 28 12 TEMP -23 ISOR 0.001 C9 C6 L.S. 50 BOND DFIX 1.45 0.01 C10 O2 EQIV $1 -x+5/2, y+1/2, -z+1/2 EQIV $2 -x+2, -y+1, -z+1 EQIV $3 x-1/2, -y+3/2, z+1/2 EQIV $4 -x+3/2, y+1/2, -z+1/2 EQIV $5 x-1, y, z EQIV $6 -x+1/2, y+1/2, -z+1/2 EQIV $7 -x+1, -y+1, -z+1 HTAB O1 SE2_$1 HTAB O2 O1W HTAB C2 SE7 HTAB C2 O1 HTAB C3 SE5_$2 HTAB C3 SE2_$3 HTAB C4 SE6_$4 HTAB C4 SE7 HTAB C6 O2 HTAB C6 SE6 HTAB C6 SE3_$4 HTAB C7 SE6 HTAB C7 SE1_$5 HTAB C8 SE6_$6 HTAB C10 SE5_$5 HTAB O1W SE5_$7 FMAP 2 PLAN 20 ACTA HTAB WGHT 0.032500 30.535000 FVAR 0.06271 SN1 6 0.929507 0.530875 0.077795 11.00000 0.03594 0.02352 = 0.02106 -0.00401 0.00792 0.00102 SN2 6 0.775835 0.446598 0.229301 11.00000 0.02982 0.01662 = 0.02536 0.00062 0.00478 -0.00392 SN3 6 0.808850 0.714974 0.194589 11.00000 0.03114 0.01659 = 0.02701 -0.00218 0.00827 0.00219 SE1 5 1.004332 0.700648 0.118575 11.00000 0.03923 0.02844 = 0.04135 -0.00934 0.01895 -0.00811 SE2 5 1.176121 0.494914 0.032477 11.00000 0.02930 0.04999 = 0.02606 -0.00765 0.00429 0.00452 SE3 5 0.965439 0.391358 0.158064 11.00000 0.03691 0.02931 = 0.03453 0.00316 0.00702 0.01114 SE4 5 0.682335 0.565177 0.129437 11.00000 0.02834 0.02107 = 0.02426 -0.00138 0.00373 0.00080 SE5 5 0.882823 0.333876 0.325231 11.00000 0.04075 0.03215 = 0.03992 0.01502 -0.01224 -0.01107 SE6 5 0.556622 0.354890 0.235379 11.00000 0.02737 0.02039 = 0.04585 0.00808 -0.00027 -0.00251 SE7 5 0.826471 0.602746 0.293224 11.00000 0.04486 0.02410 = 0.02270 -0.00257 0.00075 -0.00464 O1 4 1.137369 0.787890 0.451757 11.00000 0.16025 0.11195 = 0.22933 -0.03097 -0.02657 -0.00785 AFIX 83 H1D 2 1.205154 0.821034 0.461801 11.00000 -1.50000 AFIX 0 O2 4 0.319329 0.508503 0.406888 11.00000 0.43749 AFIX 83 H2D 2 0.284744 0.491466 0.440648 11.00000 -1.50000 AFIX 0 N1 3 0.869435 0.721983 0.488093 11.00000 0.14656 0.13658 = 0.04740 -0.00848 -0.00472 0.09471 N2 3 0.309432 0.610611 0.276775 11.00000 0.03085 0.06284 = 0.08759 -0.01430 -0.00473 0.00690 C1 1 0.722687 0.701064 0.465547 11.00000 0.16869 0.23330 = 0.14770 -0.08825 -0.08258 0.10724 AFIX 33 H1A 2 0.720938 0.676407 0.422000 11.00000 -1.50000 H1B 2 0.684136 0.652492 0.493373 11.00000 -1.50000 H1C 2 0.670449 0.761103 0.467050 11.00000 -1.50000 AFIX 0 C2 1 0.945507 0.631608 0.480553 11.00000 0.21137 0.12621 = 0.10709 -0.01317 -0.00364 0.11660 AFIX 33 H2A 2 0.939878 0.611444 0.436031 11.00000 -1.50000 H2B 2 1.039222 0.642564 0.493689 11.00000 -1.50000 H2C 2 0.908076 0.580638 0.506917 11.00000 -1.50000 AFIX 0 C3 1 0.871151 0.758276 0.552274 11.00000 0.11511 0.17230 = 0.04875 -0.00708 -0.01635 0.08544 AFIX 33 H3A 2 0.854281 0.704732 0.581435 11.00000 -1.50000 H3B 2 0.958693 0.786938 0.562982 11.00000 -1.50000 H3C 2 0.801643 0.807783 0.555952 11.00000 -1.50000 AFIX 0 C4 1 0.892664 0.790899 0.437470 11.00000 0.15630 0.08448 = 0.07554 -0.00940 -0.00628 0.03186 AFIX 23 H4A 2 0.814151 0.833821 0.430599 11.00000 -1.20000 H4B 2 0.908762 0.756168 0.397449 11.00000 -1.20000 AFIX 0 C5 1 1.013335 0.849277 0.457923 11.00000 0.11229 0.07091 = 0.12307 0.00833 -0.04979 0.00082 AFIX 23 H5A 2 1.005789 0.870272 0.502471 11.00000 -1.20000 H5B 2 1.019282 0.907960 0.431124 11.00000 -1.20000 AFIX 0 C6 1 0.440127 0.610614 0.312347 11.00000 0.11112 0.11288 = 0.11383 -0.00090 0.00322 0.00068 AFIX 33 H6A 2 0.489553 0.551577 0.302271 11.00000 -1.50000 H6B 2 0.491764 0.667681 0.300348 11.00000 -1.50000 H6C 2 0.425406 0.612586 0.357924 11.00000 -1.50000 AFIX 0 C7 1 0.345260 0.599458 0.209089 11.00000 0.13949 0.23668 = 0.09934 0.07242 0.05990 0.11091 AFIX 33 H7A 2 0.397416 0.539909 0.204323 11.00000 -1.50000 H7B 2 0.263472 0.595728 0.182160 11.00000 -1.50000 H7C 2 0.398366 0.655427 0.196432 11.00000 -1.50000 AFIX 0 C8 1 0.232320 0.695900 0.289778 11.00000 0.10161 0.10619 = 0.27045 -0.10344 -0.06991 0.06603 AFIX 33 H8A 2 0.146985 0.693239 0.265492 11.00000 -1.50000 H8B 2 0.215544 0.698731 0.335138 11.00000 -1.50000 H8C 2 0.281902 0.753827 0.277561 11.00000 -1.50000 AFIX 0 C9 1 0.224112 0.521178 0.289388 11.00000 0.11489 0.11532 = 0.11519 0.00005 0.00451 -0.00032 AFIX 23 H9A 2 0.129900 0.537780 0.278301 11.00000 -1.20000 H9B 2 0.250624 0.469298 0.259982 11.00000 -1.20000 AFIX 0 C10 1 0.229471 0.481766 0.352324 11.00000 10.20238 AFIX 23 H10A 2 0.242372 0.411094 0.346660 11.00000 -1.20000 H10B 2 0.137965 0.489611 0.367652 11.00000 -1.20000 AFIX 0 O1W 4 0.346397 0.555834 0.555609 11.00000 0.33101 AFIX 3 H1WA 2 0.278626 0.563716 0.579018 11.00000 -1.20000 H1WB 2 0.426837 0.559555 0.572308 11.00000 -1.20000 AFIX 0 HKLF 4 REM WKY in P2(1)/n REM R1 = 0.0389 for 4679 Fo > 4sig(Fo) and 0.0531 for all 5725 data REM 210 parameters refined using 13 restraints END WGHT 0.0333 19.1908 REM Instructions for potential hydrogen bonds HTAB O1 Se2_$1 HTAB O2 O1W HTAB C1 Se7 HTAB C2 Se7 HTAB C2 O1 HTAB C3 Se2_$3 HTAB C4 Se6_$4 HTAB C4 Se7 HTAB C5 Se4_$4 HTAB C6 Se6 HTAB C6 O2 HTAB C7 Se6 HTAB C8 Se6_$6 HTAB C9 Se7_$5 HTAB O1W Se5_$7 REM Highest difference peak 0.954, deepest hole -1.052, 1-sigma level 0.183 Q1 1 0.8748 0.7060 0.2256 11.00000 0.05 0.95 Q2 1 0.4609 0.6320 0.2865 11.00000 0.05 0.90 Q3 1 0.7792 0.7703 0.4400 11.00000 0.05 0.89 Q4 1 0.3387 0.4341 0.3553 11.00000 0.05 0.87 Q5 1 0.9433 0.3403 0.3509 11.00000 0.05 0.87 Q6 1 0.7077 0.4405 0.2043 11.00000 0.05 0.84 Q7 1 0.8406 0.4457 0.2628 11.00000 0.05 0.83 Q8 1 0.3277 0.6591 0.4994 11.00000 0.05 0.80 Q9 1 1.1754 0.7122 0.4847 11.00000 0.05 0.78 Q10 1 0.8214 0.4317 0.1979 11.00000 0.05 0.76 Q11 1 0.4059 0.5578 0.4170 11.00000 0.05 0.76 Q12 1 0.9252 0.4036 0.1184 11.00000 0.05 0.76 Q13 1 0.7589 0.6994 0.2244 11.00000 0.05 0.75 Q14 1 0.8658 0.5346 0.0466 11.00000 0.05 0.74 Q15 1 1.1160 0.5195 -0.0004 11.00000 0.05 0.73 Q16 1 0.3044 0.5360 0.4258 11.00000 0.05 0.73 Q17 1 0.9611 0.5054 0.0362 11.00000 0.05 0.72 Q18 1 0.8355 0.6769 0.1617 11.00000 0.05 0.70 Q19 1 0.2209 0.5250 0.2554 11.00000 0.05 0.68 Q20 1 0.2129 0.5883 0.2986 11.00000 0.05 0.68 ; _shelx_res_checksum 8783 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 Sn1 Sn 0.92951(6) 0.53088(4) 0.07780(2) 0.02666(13) Uani 1 1 d . . Sn2 Sn 0.77583(5) 0.44660(4) 0.22930(2) 0.02384(12) Uani 1 1 d . . Sn3 Sn 0.80885(5) 0.71497(4) 0.19459(2) 0.02472(13) Uani 1 1 d . . Se1 Se 1.00433(9) 0.70065(6) 0.11858(4) 0.0359(2) Uani 1 1 d . . Se2 Se 1.17612(9) 0.49491(7) 0.03248(4) 0.0350(2) Uani 1 1 d . . Se3 Se 0.96544(9) 0.39136(6) 0.15806(4) 0.03344(19) Uani 1 1 d . . Se4 Se 0.68234(8) 0.56518(5) 0.12944(3) 0.02449(16) Uani 1 1 d . . Se5 Se 0.88282(9) 0.33388(6) 0.32523(4) 0.0380(2) Uani 1 1 d . . Se6 Se 0.55662(8) 0.35489(6) 0.23538(4) 0.03125(19) Uani 1 1 d . . Se7 Se 0.82647(9) 0.60275(6) 0.29322(4) 0.03057(18) Uani 1 1 d . . O1 O 1.1374(18) 0.7879(11) 0.4518(9) 0.168(6) Uani 1 1 d . . H1D H 1.2052 0.8210 0.4618 0.252 Uiso 1 1 calc R U O2 O 0.319(4) 0.509(4) 0.4069(19) 0.44(2) Uiso 1 1 d D . H2D H 0.2847 0.4915 0.4406 0.656 Uiso 1 1 calc R U N1 N 0.8694(16) 0.7220(11) 0.4881(5) 0.110(6) Uani 1 1 d . . N2 N 0.3094(8) 0.6106(7) 0.2768(5) 0.061(3) Uani 1 1 d . . C1 C 0.723(3) 0.701(2) 0.4655(11) 0.186(14) Uani 1 1 d . . H1A H 0.7209 0.6764 0.4220 0.278 Uiso 1 1 calc R U H1B H 0.6841 0.6525 0.4934 0.278 Uiso 1 1 calc R U H1C H 0.6704 0.7611 0.4671 0.278 Uiso 1 1 calc R U C2 C 0.946(2) 0.6316(15) 0.4806(9) 0.148(10) Uani 1 1 d . . H2A H 0.9399 0.6114 0.4360 0.223 Uiso 1 1 calc R U H2B H 1.0392 0.6426 0.4937 0.223 Uiso 1 1 calc R U H2C H 0.9081 0.5806 0.5069 0.223 Uiso 1 1 calc R U C3 C 0.8712(17) 0.7583(15) 0.5523(6) 0.113(7) Uani 1 1 d . . H3A H 0.8543 0.7047 0.5814 0.169 Uiso 1 1 calc R U H3B H 0.9587 0.7869 0.5630 0.169 Uiso 1 1 calc R U H3C H 0.8016 0.8078 0.5560 0.169 Uiso 1 1 calc R U C4 C 0.893(2) 0.7909(12) 0.4375(8) 0.106(6) Uani 1 1 d . . H4A H 0.8142 0.8338 0.4306 0.127 Uiso 1 1 calc R U H4B H 0.9088 0.7562 0.3974 0.127 Uiso 1 1 calc R U C5 C 1.0133(19) 0.8493(12) 0.4579(9) 0.104(6) Uani 1 1 d . . H5A H 1.0058 0.8703 0.5025 0.124 Uiso 1 1 calc R U H5B H 1.0193 0.9080 0.4311 0.124 Uiso 1 1 calc R U C6 C 0.4401(18) 0.6106(14) 0.3123(9) 0.113(6) Uani 1 1 d . U H6A H 0.4896 0.5516 0.3023 0.169 Uiso 1 1 calc R U H6B H 0.4918 0.6677 0.3003 0.169 Uiso 1 1 calc R U H6C H 0.4254 0.6126 0.3579 0.169 Uiso 1 1 calc R U C7 C 0.345(2) 0.5995(19) 0.2091(8) 0.157(11) Uani 1 1 d . . H7A H 0.3974 0.5399 0.2043 0.236 Uiso 1 1 calc R U H7B H 0.2635 0.5957 0.1822 0.236 Uiso 1 1 calc R U H7C H 0.3984 0.6554 0.1964 0.236 Uiso 1 1 calc R U C8 C 0.2323(19) 0.6959(14) 0.2898(12) 0.161(11) Uani 1 1 d . . H8A H 0.1470 0.6932 0.2655 0.242 Uiso 1 1 calc R U H8B H 0.2155 0.6987 0.3351 0.242 Uiso 1 1 calc R U H8C H 0.2819 0.7538 0.2776 0.242 Uiso 1 1 calc R U C9 C 0.224(2) 0.5212(15) 0.2894(10) 0.115(6) Uani 1 1 d . U H9A H 0.1299 0.5378 0.2783 0.138 Uiso 1 1 calc R U H9B H 0.2506 0.4693 0.2600 0.138 Uiso 1 1 calc R U C10 C 0.229(3) 0.482(2) 0.3523(17) 0.202 Uiso 1 1 d D U H10A H 0.2424 0.4111 0.3467 0.243 Uiso 1 1 calc R U H10B H 0.1380 0.4896 0.3677 0.243 Uiso 1 1 calc R U O1W O 0.346(3) 0.556(2) 0.5556(15) 0.331(15) Uiso 1 1 d . . H1WA H 0.2786 0.5637 0.5790 0.397 Uiso 1 1 d R U H1WB H 0.4268 0.5596 0.5723 0.397 Uiso 1 1 d 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 Sn1 0.0359(3) 0.0235(3) 0.0211(2) -0.0040(2) 0.0079(2) 0.0010(2) Sn2 0.0298(3) 0.0166(2) 0.0254(2) 0.00062(19) 0.0048(2) -0.0039(2) Sn3 0.0311(3) 0.0166(2) 0.0270(3) -0.00218(19) 0.0083(2) 0.0022(2) Se1 0.0392(5) 0.0284(4) 0.0413(5) -0.0093(4) 0.0189(4) -0.0081(4) Se2 0.0293(4) 0.0500(5) 0.0261(4) -0.0076(4) 0.0043(3) 0.0045(4) Se3 0.0369(5) 0.0293(4) 0.0345(4) 0.0032(3) 0.0070(3) 0.0111(3) Se4 0.0283(4) 0.0211(4) 0.0243(4) -0.0014(3) 0.0037(3) 0.0008(3) Se5 0.0408(5) 0.0322(4) 0.0399(5) 0.0150(4) -0.0122(4) -0.0111(4) Se6 0.0274(4) 0.0204(4) 0.0458(5) 0.0081(3) -0.0003(3) -0.0025(3) Se7 0.0449(5) 0.0241(4) 0.0227(4) -0.0026(3) 0.0007(3) -0.0046(3) O1 0.160(15) 0.112(11) 0.229(18) -0.031(11) -0.027(13) -0.008(11) N1 0.147(13) 0.137(12) 0.047(6) -0.008(7) -0.005(7) 0.095(10) N2 0.031(4) 0.063(6) 0.088(7) -0.014(5) -0.005(4) 0.007(4) C1 0.17(2) 0.23(3) 0.148(19) -0.09(2) -0.083(18) 0.11(2) C2 0.21(2) 0.126(16) 0.107(14) -0.013(12) -0.004(14) 0.117(16) C3 0.115(13) 0.172(17) 0.049(7) -0.007(9) -0.016(8) 0.085(13) C4 0.156(18) 0.084(11) 0.076(10) -0.009(9) -0.006(11) 0.032(12) C5 0.112(13) 0.071(10) 0.123(14) 0.008(9) -0.050(11) 0.001(10) C6 0.111(6) 0.113(6) 0.114(6) -0.001(2) 0.003(2) 0.001(2) C7 0.139(17) 0.24(3) 0.099(13) 0.072(15) 0.060(12) 0.111(18) C8 0.102(14) 0.106(14) 0.27(3) -0.103(17) -0.070(16) 0.066(11) C9 0.115(6) 0.115(6) 0.115(6) 0.0000(10) 0.0045(10) -0.0003(10) 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 '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 Se2 Sn1 Se3 122.67(4) 3_765 . Se2 Sn1 Se1 122.29(4) 3_765 . Se3 Sn1 Se1 115.03(4) . . Se2 Sn1 Se2 90.17(3) 3_765 . Se3 Sn1 Se2 89.46(3) . . Se1 Sn1 Se2 91.52(3) . . Se2 Sn1 Se4 92.19(3) 3_765 . Se3 Sn1 Se4 88.40(3) . . Se1 Sn1 Se4 88.09(3) . . Se2 Sn1 Se4 177.42(3) . . Se6 Sn2 Se7 122.73(3) . . Se6 Sn2 Se3 122.65(3) . . Se7 Sn2 Se3 114.62(3) . . Se6 Sn2 Se5 89.67(3) . . Se7 Sn2 Se5 91.30(3) . . Se3 Sn2 Se5 89.35(3) . . Se6 Sn2 Se4 93.68(3) . . Se7 Sn2 Se4 87.74(3) . . Se3 Sn2 Se4 87.99(3) . . Se5 Sn2 Se4 176.49(3) . . Se5 Sn3 Se1 122.09(4) 2_655 . Se5 Sn3 Se7 122.84(4) 2_655 . Se1 Sn3 Se7 115.05(3) . . Se5 Sn3 Se6 89.29(3) 2_655 2_655 Se1 Sn3 Se6 91.17(3) . 2_655 Se7 Sn3 Se6 88.26(3) . 2_655 Se5 Sn3 Se4 94.06(3) 2_655 . Se1 Sn3 Se4 88.71(3) . . Se7 Sn3 Se4 88.28(3) . . Se6 Sn3 Se4 176.12(3) 2_655 . Sn3 Se1 Sn1 93.38(3) . . Sn1 Se2 Sn1 89.83(3) 3_765 . Sn1 Se3 Sn2 94.39(3) . . Sn3 Se4 Sn1 85.66(3) . . Sn3 Se4 Sn2 85.84(3) . . Sn1 Se4 Sn2 85.41(3) . . Sn3 Se5 Sn2 88.44(3) 2_645 . Sn2 Se6 Sn3 88.26(3) . 2_645 Sn2 Se7 Sn3 94.08(3) . . C3 N1 C4 117.9(15) . . C3 N1 C2 114.0(12) . . C4 N1 C2 112.0(14) . . C3 N1 C1 109.1(15) . . C4 N1 C1 94.2(15) . . C2 N1 C1 107.3(18) . . C8 N2 C6 111.9(12) . . C8 N2 C7 114.7(16) . . C6 N2 C7 104.1(12) . . C8 N2 C9 108.5(14) . . C6 N2 C9 113.6(13) . . C7 N2 C9 103.9(15) . . N1 C4 C5 106.8(15) . . C4 C5 O1 109.3(14) . . C10 C9 N2 118(2) . . C9 C10 O2 129(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sn1 Se2 2.5186(10) 3_765 Sn1 Se3 2.5525(10) . Sn1 Se1 2.5666(10) . Sn1 Se2 2.7020(10) . Sn1 Se4 2.7569(9) . Sn2 Se6 2.5152(9) . Sn2 Se7 2.5532(9) . Sn2 Se3 2.5577(9) . Sn2 Se5 2.7095(10) . Sn2 Se4 2.7712(9) . Sn3 Se5 2.5199(10) 2_655 Sn3 Se1 2.5622(9) . Sn3 Se7 2.5683(9) . Sn3 Se6 2.7218(9) 2_655 Sn3 Se4 2.7324(9) . Se2 Sn1 2.5186(10) 3_765 Se5 Sn3 2.5200(10) 2_645 Se6 Sn3 2.7219(9) 2_645 O1 C5 1.50(2) . O2 C10 1.465(10) . N1 C3 1.430(17) . N1 C4 1.44(2) . N1 C2 1.457(18) . N1 C1 1.54(3) . N2 C8 1.424(16) . N2 C6 1.468(19) . N2 C7 1.480(18) . N2 C9 1.51(2) . C4 C5 1.49(2) . C9 C10 1.42(3) . 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 O1 H1D Se2 0.83 2.65 3.384(15) 148.6 2_755 O2 H2D O1W 0.83 2.61 3.18(5) 126.8 . C2 H2A Se7 0.97 3.15 4.06(2) 157.6 . C2 H2B O1 0.97 2.39 2.94(3) 115.0 . C3 H3B Se5 0.97 3.22 3.687(13) 111.6 3_766 C3 H3C Se2 0.97 3.00 3.896(16) 154.6 4_576 C4 H4B Se6 0.98 3.12 3.770(17) 125.4 2_655 C4 H4B Se7 0.98 3.11 3.994(16) 151.3 . C6 H6C O2 0.97 2.06 2.73(5) 124.6 . C6 H6A Se6 0.97 3.11 4.029(19) 158.9 . C6 H6B Se3 0.97 3.20 3.984(19) 139.6 2_655 C7 H7A Se6 0.97 3.03 3.97(2) 161.7 . C7 H7B Se1 0.97 3.19 4.050(19) 149.4 1_455 C8 H8A Se6 0.97 2.99 3.615(15) 123.4 2 C10 H10B Se5 0.98 3.39 4.01(3) 122.4 1_455 O1W H1WA Se5 0.85 2.96 3.75(3) 154.9 3_666