#------------------------------------------------------------------------------ #$Date: 2017-11-08 06:59:47 +0200 (Wed, 08 Nov 2017) $ #$Revision: 202939 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044698.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_7044698 loop_ _publ_author_name 'Katam, Srinivas' 'Ganesan, Prabusankar' _publ_section_title ; Large CuI8 Chalcogenone Cubic Cages with Non-interacting Counter Ion ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C7DT03796A _journal_year 2017 _chemical_formula_moiety 'C204 H252 Cu8 N60 Se24, 6(F6 P)' _chemical_formula_sum 'C204 H252 Cu8 F36 N60 P6 Se24' _chemical_formula_weight 6817.85 _chemical_name_systematic ; ? ; _space_group_crystal_system cubic _space_group_IT_number 222 _space_group_name_Hall '-P 4a 2bc 3' _space_group_name_H-M_alt 'P n -3 n' _symmetry_Int_Tables_number 222 _symmetry_space_group_name_Hall '-P 4a 2bc 3' _symmetry_space_group_name_H-M 'P n -3 n :2' _atom_sites_solution_primary direct _audit_creation_date 2017-07-07 _audit_creation_method ; Olex2 1.2 (compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155) ; _audit_update_record ; 2017-09-09 deposited with the CCDC. 2017-11-06 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 24.82051(14) _cell_length_b 24.82051(14) _cell_length_c 24.82051(14) _cell_measurement_reflns_used 3704 _cell_measurement_temperature 298 _cell_measurement_theta_max 71.5218 _cell_measurement_theta_min 3.9792 _cell_volume 15290.87(15) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'SIR2004 (Burla et al., 2007)' _diffrn_ambient_temperature 298 _diffrn_detector_area_resol_mean 16.1293 _diffrn_measured_fraction_theta_full 0.9833 _diffrn_measured_fraction_theta_max 0.9833 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -50.00 -12.00 1.0000 8.4300 omega____ theta____ kappa____ phi______ frames - 0.0000 130.0000 -15.0000 38 #__ type_ start__ end____ width___ exp.time_ 2 omega -50.00 22.00 1.0000 25.7000 omega____ theta____ kappa____ phi______ frames - -42.5000 38.0000 90.0000 72 #__ type_ start__ end____ width___ exp.time_ 3 omega 54.00 87.00 1.0000 25.7000 omega____ theta____ kappa____ phi______ frames - 110.2786 -38.0000 -120.0000 33 #__ type_ start__ end____ width___ exp.time_ 4 omega 39.00 101.00 1.0000 25.7000 omega____ theta____ kappa____ phi______ frames - 110.2786 -91.0000 -60.0000 62 ; _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0288 _diffrn_reflns_av_unetI/netI 0.0238 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 12189 _diffrn_reflns_theta_full 71.6646 _diffrn_reflns_theta_max 71.66 _diffrn_reflns_theta_min 4.36 _exptl_absorpt_coefficient_mu 4.785 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.78756 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.4807 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 6665.9592 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.3893 _refine_diff_density_min -0.6408 _refine_diff_density_rms 0.0721 _refine_ls_d_res_high 0.8122 _refine_ls_d_res_low 10.1329 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.0110 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 18 _refine_ls_number_parameters 131 _refine_ls_number_reflns 2478 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0110 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0359 _refine_ls_shift/su_max 0.0002 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+9.9173P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0893 _refine_ls_wR_factor_ref 0.0979 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 16 _reflns_limit_h_min 0 _reflns_limit_k_max 30 _reflns_limit_k_min 2 _reflns_limit_l_max 21 _reflns_limit_l_min 0 _reflns_number_gt 1920 _reflns_number_total 2478 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL CELL 1.54184 24.82051 24.82051 24.82051 90 90 90 ZERR 2 0.00014 0.00014 0.00014 0 0 0 LATT 1 SYMM 0.5-Y,+X,+Z SYMM 0.5-X,0.5-Y,+Z SYMM +Y,0.5-X,+Z SYMM +X,0.5-Z,+Y SYMM +X,0.5-Y,0.5-Z SYMM +X,+Z,0.5-Y SYMM +Z,+Y,0.5-X SYMM 0.5-X,+Y,0.5-Z SYMM 0.5-Z,+Y,+X SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM 0.5-Y,0.5-Z,+X SYMM +Z,0.5-X,0.5-Y SYMM 0.5-Y,+Z,0.5-X SYMM 0.5-Z,0.5-X,+Y SYMM 0.5-Z,+X,0.5-Y SYMM +Y,0.5-Z,0.5-X SYMM +Y,+X,0.5-Z SYMM 0.5-Y,0.5-X,0.5-Z SYMM 0.5-X,+Z,+Y SYMM 0.5-X,0.5-Z,0.5-Y SYMM +Z,0.5-Y,+X SYMM 0.5-Z,0.5-Y,0.5-X SFAC C H N F P Cu Se UNIT 144 176 48 48 32 16 32 L.S. 4 PLAN 20 TEMP 24.85 FMAP 2 MORE -1 BOND $H CONF EXTI 0.000016(6) WGHT 0.046243 9.917312 FVAR 0.264575 REM REM REM Se1 7 0.40443 0.36777 0.49710 11.00000 0.07603 0.06327 0.05618 = 0.01365 0.01890 0.03249 Cu1 6 0.42319 0.42319 0.42319 10.33333 0.05840 0.05840 0.05840 = 0.00808 0.00808 0.00808 N1 3 0.35538 0.40689 0.59298 11.00000 0.06312 0.06089 0.04816 = 0.00001 0.00060 0.02155 N2 3 0.30175 0.41814 0.52565 11.00000 0.04748 0.05126 0.04477 = 0.00104 0.00597 0.00849 N3 3 0.25000 0.46753 0.46753 10.50000 0.04039 0.04485 0.04485 = 0.00421 0.00372 -0.00372 C1 1 0.35144 0.39965 0.53928 11.00000 0.06109 0.04072 0.04685 = 0.00457 0.00348 0.00707 C2 1 0.30899 0.43020 0.61245 11.00000 0.06890 0.07689 0.04602 = -0.00505 0.00843 0.02065 AFIX 43 H2 2 0.30211 0.43911 0.64819 11.00000 -1.20000 AFIX 0 C3 1 0.27577 0.43770 0.57116 11.00000 0.05461 0.07151 0.04913 = -0.00254 0.01040 0.01175 AFIX 43 H3 2 0.24164 0.45310 0.57248 11.00000 -1.20000 AFIX 0 C4 1 0.40361 0.39593 0.62654 11.00000 0.07826 0.09120 0.06503 = 0.00283 -0.01130 0.03784 AFIX 13 H4 2 0.42935 0.37589 0.60429 11.00000 -1.20000 AFIX 0 C5 1 0.42989 0.44802 0.64249 11.00000 0.13392 0.11469 0.24233 = -0.03617 -0.11606 0.01809 AFIX 137 H5a 2 0.43133 0.47163 0.61189 11.00000 -1.50000 H5b 2 0.40937 0.46471 0.67070 11.00000 -1.50000 H5c 2 0.46579 0.44103 0.65507 11.00000 -1.50000 AFIX 0 C6 1 0.38874 0.36087 0.67324 11.00000 0.16978 0.21263 0.10448 = 0.07534 -0.01033 0.07170 AFIX 137 H6a 2 0.36776 0.38129 0.69852 11.00000 -1.50000 H6b 2 0.36802 0.33074 0.66065 11.00000 -1.50000 H6c 2 0.42089 0.34810 0.69053 11.00000 -1.50000 AFIX 0 C7 1 0.27701 0.42190 0.47350 11.00000 0.04882 0.04560 0.05009 = 0.00010 0.00507 -0.00201 C8 1 0.27856 0.38148 0.43628 11.00000 0.06950 0.05247 0.06246 = -0.00939 0.00407 0.00783 AFIX 43 H8 2 0.29805 0.35007 0.44240 11.00000 -1.20000 AFIX 0 C9 1 0.25000 0.38912 0.38912 10.50000 0.07890 0.06373 0.06373 = -0.01966 -0.00172 0.00172 AFIX 43 H9 2 0.25000 0.36263 0.36263 10.50000 -1.20000 AFIX 0 P1 5 0.50000 0.25000 0.75000 10.25000 0.07438 0.05196 0.05196 = 0.00000 0.00000 0.00000 F1 4 0.50035 0.26888 0.68889 11.00000 0.14219 0.07574 0.05399 = 0.00797 0.00338 -0.02252 F2 4 0.56321 0.25000 0.75000 10.50000 0.06976 0.14288 0.12399 = -0.04575 -0.00000 -0.00000 Q19 1 0.48750 0.41250 0.63750 11.00000 0.06000 0.240 Q5 1 0.47500 0.27500 0.70000 11.00000 0.06000 0.290 Q37 1 0.45000 0.41250 0.68750 11.00000 0.06000 0.220 Q47 1 0.41250 0.40000 0.50000 11.00000 0.06000 0.210 Q14 1 0.52500 0.26250 0.71250 11.00000 0.06000 0.250 Q23 1 0.43750 0.35000 0.53750 11.00000 0.06000 0.230 Q40 1 0.25000 0.25000 0.25000 10.04167 0.06000 0.220 Q46 1 0.36250 0.40000 0.53750 11.00000 0.06000 0.220 Q20 1 0.40000 0.47500 0.66250 11.00000 0.06000 0.240 Q27 1 0.45000 0.42500 0.60000 11.00000 0.06000 0.230 Q45 1 0.37500 0.37500 0.37500 10.33333 0.06000 0.220 Q1 1 0.38750 0.36250 0.47500 11.00000 0.06000 0.390 Q4 1 0.46250 0.38750 0.41250 11.00000 0.06000 0.320 Q6 1 0.46250 0.26250 0.71250 11.00000 0.06000 0.290 Q9 1 0.38750 0.36250 0.62500 11.00000 0.06000 0.280 Q12 1 0.41250 0.42500 0.65000 11.00000 0.06000 0.270 Q13 1 0.37500 0.33750 0.51250 11.00000 0.06000 0.270 Q16 1 0.53750 0.26250 0.71250 11.00000 0.06000 0.250 Q17 1 0.26250 0.45000 0.47500 11.00000 0.06000 0.250 Q21 1 0.30000 0.37500 0.41250 11.00000 0.06000 0.240 Q29 1 0.32500 0.41250 0.52500 11.00000 0.06000 0.230 Q34 1 0.30000 0.46250 0.57500 11.00000 0.06000 0.230 Q35 1 0.41250 0.47500 0.66250 11.00000 0.06000 0.230 Q36 1 0.45000 0.42500 0.58750 11.00000 0.06000 0.230 Q25 1 0.45000 0.42500 0.68750 11.00000 0.06000 0.230 Q24 1 0.43750 0.33750 0.53750 11.00000 0.06000 0.230 Q43 1 0.35000 0.40000 0.48750 11.00000 0.06000 0.220 Q44 1 0.41250 0.38750 0.50000 11.00000 0.06000 0.220 Q38 1 0.37500 0.33750 0.58750 11.00000 0.06000 0.220 Q50 1 0.21250 0.48750 0.55000 11.00000 0.06000 0.210 Q51 1 0.36250 0.40000 0.55000 11.00000 0.06000 0.210 HKLF 4 END REM The information below was added by Olex2. REM REM R1 = 0.0359 for 1920 Fo > 4sig(Fo) and 0.0478 for all 2478 data REM 131 parameters refined using 0 restraints REM Highest difference peak 0.3893, deepest hole -0.6408 REM Mean Shift 0.0000, Max Shift 0.0002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0478 REM R1_gt = 0.0359 REM wR_ref = 0.0979 REM GOOF = 1.0110 REM Shift_max = 0.0002 REM Shift_mean = 0.0000 REM Reflections_all = 2478 REM Reflections_gt = 1920 REM Parameters = 131 REM Hole = -0.6408 REM Peak = 0.3893 REM Flack = n/a ; _cod_data_source_file c7dt03796a2.cif _cod_data_source_block 2 _cod_database_code 7044698 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C4(H4) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C8(H8), C9(H9) 2.c Idealised Me refined as rotating group: C5(H5a,H5b,H5c), C6(H6a,H6b,H6c) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x,-z+1/2,y 3 x,z,-y+1/2 4 z,y,-x+1/2 5 -z+1/2,y,x 6 -y+1/2,x,z 7 y,-x+1/2,z 8 z,x,y 9 y,z,x 10 -y+1/2,-z+1/2,x 11 z,-x+1/2,-y+1/2 12 -y+1/2,z,-x+1/2 13 -z+1/2,-x+1/2,y 14 -z+1/2,x,-y+1/2 15 y,-z+1/2,-x+1/2 16 x,-y+1/2,-z+1/2 17 -x+1/2,y,-z+1/2 18 -x+1/2,-y+1/2,z 19 y,x,-z+1/2 20 -y+1/2,-x+1/2,-z+1/2 21 z,-y+1/2,x 22 -z+1/2,-y+1/2,-x+1/2 23 -x+1/2,z,y 24 -x+1/2,-z+1/2,-y+1/2 25 -x,-y,-z 26 -x,z-1/2,-y 27 -x,-z,y-1/2 28 -z,-y,x-1/2 29 z-1/2,-y,-x 30 y-1/2,-x,-z 31 -y,x-1/2,-z 32 -z,-x,-y 33 -y,-z,-x 34 y-1/2,z-1/2,-x 35 -z,x-1/2,y-1/2 36 y-1/2,-z,x-1/2 37 z-1/2,x-1/2,-y 38 z-1/2,-x,y-1/2 39 -y,z-1/2,x-1/2 40 -x,y-1/2,z-1/2 41 x-1/2,-y,z-1/2 42 x-1/2,y-1/2,-z 43 -y,-x,z-1/2 44 y-1/2,x-1/2,z-1/2 45 -z,y-1/2,-x 46 z-1/2,y-1/2,x-1/2 47 x-1/2,-z,-y 48 x-1/2,z-1/2,y-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_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Se1 Se 0.404428(17) 0.367774(16) 0.497099(16) 0.06516(17) Uani 1.000000 1 . . . Cu1 Cu 0.42319(2) 0.42319(2) 0.42319(2) 0.0584(3) Uani 1.000000 3 S T P N1 N 0.35538(12) 0.40689(12) 0.59298(11) 0.0574(7) Uani 1.000000 1 . . . N2 N 0.30175(10) 0.41814(10) 0.52565(10) 0.0478(6) Uani 1.000000 1 . . . N3 N 0.25 0.46753(10) 0.46753(10) 0.0434(8) Uani 1.000000 2 S T P C1 C 0.35144(14) 0.39965(12) 0.53928(13) 0.0496(8) Uani 1.000000 1 . . . C2 C 0.30899(16) 0.43020(15) 0.61245(14) 0.0639(10) Uani 1.000000 1 . . . H2 H 0.30211(16) 0.43911(15) 0.64819(14) 0.0767(12) Uiso 1.000000 1 R . . C3 C 0.27577(15) 0.43770(15) 0.57116(13) 0.0584(9) Uani 1.000000 1 . . . H3 H 0.24164(15) 0.45310(15) 0.57248(13) 0.0701(10) Uiso 1.000000 1 R . . C4 C 0.40361(18) 0.39593(19) 0.62654(16) 0.0782(12) Uani 1.000000 1 . . . H4 H 0.42935(18) 0.37589(19) 0.60429(16) 0.0938(15) Uiso 1.000000 1 R . . C5 C 0.4299(3) 0.4480(3) 0.6425(3) 0.164(3) Uani 1.000000 1 . . . H5a H 0.431(2) 0.4716(10) 0.6119(7) 0.245(5) Uiso 1.000000 1 GR . . H5b H 0.4094(15) 0.4647(13) 0.6707(17) 0.245(5) Uiso 1.000000 1 GR . . H5c H 0.4658(10) 0.4410(4) 0.655(2) 0.245(5) Uiso 1.000000 1 GR . . C6 C 0.3887(3) 0.3609(3) 0.6732(2) 0.162(3) Uani 1.000000 1 . . . H6a H 0.368(2) 0.3813(8) 0.6985(12) 0.243(5) Uiso 1.000000 1 GR . . H6b H 0.368(2) 0.3307(14) 0.6607(4) 0.243(5) Uiso 1.000000 1 GR . . H6c H 0.4209(3) 0.348(2) 0.6905(15) 0.243(5) Uiso 1.000000 1 GR . . C7 C 0.27701(13) 0.42190(12) 0.47350(13) 0.0482(7) Uani 1.000000 1 . . . C8 C 0.27856(15) 0.38148(14) 0.43628(15) 0.0615(9) Uani 1.000000 1 . . . H8 H 0.29805(15) 0.35007(14) 0.44240(15) 0.0738(11) Uiso 1.000000 1 R . . C9 C 0.25 0.38912(15) 0.38912(15) 0.0688(14) Uani 1.000000 2 S T P H9 H 0.25 0.36263(15) 0.36263(15) 0.0825(17) Uiso 1.000000 2 RS T P P1 P 0.5 0.25 0.75 0.0594(5) Uani 1.000000 4 S T P F1 F 0.50035(12) 0.26888(9) 0.68889(9) 0.0906(8) Uani 1.000000 1 . . . F2 F 0.56321(14) 0.25 0.75 0.1122(14) Uani 1.000000 2 S T P loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Se1 0.0760(3) 0.0633(3) 0.0562(2) 0.0325(2) 0.01890(19) 0.01365(18) Cu1 0.0584(3) 0.0584(3) 0.0584(3) 0.0081(3) 0.0081(3) 0.0081(3) N1 0.0631(18) 0.0609(18) 0.0482(15) 0.0215(14) 0.0006(13) 0.0000(13) N2 0.0475(14) 0.0513(15) 0.0448(14) 0.0085(12) 0.0060(12) 0.0010(12) N3 0.0404(18) 0.0448(12) 0.0448(12) -0.0037(11) 0.0037(11) 0.0042(15) C1 0.061(2) 0.0407(16) 0.0469(17) 0.0071(14) 0.0035(15) 0.0046(13) C2 0.069(2) 0.077(2) 0.0460(19) 0.0206(19) 0.0084(17) -0.0050(17) C3 0.055(2) 0.072(2) 0.0491(19) 0.0118(17) 0.0104(15) -0.0025(17) C4 0.078(3) 0.091(3) 0.065(2) 0.038(2) -0.011(2) 0.003(2) C5 0.134(5) 0.115(5) 0.242(8) 0.018(4) -0.116(5) -0.036(5) C6 0.170(7) 0.213(8) 0.104(4) 0.072(6) -0.010(4) 0.075(5) C7 0.0488(17) 0.0456(17) 0.0501(18) -0.0020(14) 0.0051(14) 0.0001(14) C8 0.069(2) 0.052(2) 0.062(2) 0.0078(17) 0.0041(18) -0.0094(17) C9 0.079(4) 0.064(2) 0.064(2) 0.002(2) -0.002(2) -0.020(3) P1 0.0744(12) 0.0520(6) 0.0520(6) -0.000000 -0.000000 0.000000 F1 0.142(2) 0.0757(15) 0.0540(12) -0.0225(15) 0.0034(14) 0.0080(11) F2 0.070(2) 0.143(4) 0.124(3) -0.000000 -0.000000 -0.046(3) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150 26.14760 0.277599990368 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600 68.16450 1.11489999294 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660 64.81260 1.19099998474 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720 43.81630 2.84089994431 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 C1 Se1 Cu1 109.41(9) . 9 Se1 Cu1 Se1 120.0 9 8 Se1 Cu1 Se1 120.0 9 . Se1 Cu1 Se1 120.0 . 8 C2 N1 C1 110.0(3) . . C4 N1 C1 126.1(3) . . C4 N1 C2 123.7(3) . . C3 N2 C1 109.7(3) . . C7 N2 C1 129.4(3) . . C7 N2 C3 120.8(3) . . C7 N3 C7 116.6(4) 23 . N1 C1 Se1 124.2(2) . . N2 C1 Se1 130.3(2) . . N2 C1 N1 105.5(3) . . H2 C2 N1 126.06(19) . . C3 C2 N1 107.9(3) . . C3 C2 H2 126.1(2) . . C2 C3 N2 106.9(3) . . H3 C3 N2 126.56(19) . . H3 C3 C2 126.6(2) . . H4 C4 N1 107.6(2) . . C5 C4 N1 109.9(4) . . C5 C4 H4 107.6(3) . . C6 C4 N1 110.0(4) . . C6 C4 H4 107.6(3) . . C6 C4 C5 113.8(5) . . H5a C5 C4 109.5 . . H5b C5 C4 109.5 . . H5b C5 H5a 109.5 . . H5c C5 C4 109.5 . . H5c C5 H5a 109.5 . . H5c C5 H5b 109.5 . . H6a C6 C4 109.5 . . H6b C6 C4 109.5 . . H6b C6 H6a 109.5 . . H6c C6 C4 109.5 . . H6c C6 H6a 109.5 . . H6c C6 H6b 109.5 . . N3 C7 N2 111.9(3) . . C8 C7 N2 123.4(3) . . C8 C7 N3 124.6(3) . . H8 C8 C7 121.4(2) . . C9 C8 C7 117.3(4) . . C9 C8 H8 121.4(2) . . C8 C9 C8 119.7(5) 23 . H9 C9 C8 120.1(2) . . H9 C9 C8 120.1(2) . 23 F1 P1 F1 179.4(2) 16_556 . F1 P1 F1 90.002(14) 27_666 16_556 F1 P1 F1 90.002(15) 27_666 . F1 P1 F1 90.002(15) 26_656 16_556 F1 P1 F1 90.002(14) 26_656 . F1 P1 F1 179.4(2) 26_656 27_666 F2 P1 F1 89.68(10) . 16_556 F2 P1 F1 90.32(10) . 26_656 F2 P1 F1 89.68(10) 27_666 27_666 F2 P1 F1 90.32(10) 27_666 . F2 P1 F1 89.68(10) . . F2 P1 F1 90.32(10) . 27_666 F2 P1 F1 89.68(10) 27_666 26_656 F2 P1 F1 90.32(10) 27_666 16_556 F2 P1 F2 180.0 27_666 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Se1 Cu1 2.3397(4) 9 Se1 C1 1.858(3) . N1 C1 1.349(4) . N1 C2 1.376(4) . N1 C4 1.484(5) . N2 C1 1.359(4) . N2 C3 1.388(4) . N2 C7 1.436(4) . N3 C7 1.325(4) 23 N3 C7 1.325(4) . C2 H2 0.9300 . C2 C3 1.329(5) . C3 H3 0.9300 . C4 H4 0.9800 . C4 C5 1.501(7) . C4 C6 1.496(7) . C5 H5a 0.9600 . C5 H5b 0.9600 . C5 H5c 0.9600 . C6 H6a 0.9600 . C6 H6b 0.9600 . C6 H6c 0.9600 . C7 C8 1.364(4) . C8 H8 0.9300 . C8 C9 1.381(4) . C9 H9 0.9300 . P1 F1 1.588(2) 26_656 P1 F1 1.588(2) 27_666 P1 F1 1.588(2) 16_556 P1 F1 1.588(2) . P1 F2 1.569(4) . P1 F2 1.569(4) 27_666 loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.000 0.000 0.000 56.7 6.6 2 0.000 0.000 0.500 56.7 6.6 3 0.123 0.403 -0.439 1558.8 684.4 4 0.000 0.500 0.000 56.7 6.6 5 0.000 0.500 0.500 56.7 6.6 6 0.243 0.590 -0.181 1558.8 677.6 7 0.500 0.000 0.000 56.7 6.6 8 0.500 0.000 0.500 56.7 6.6 9 0.500 0.500 0.500 56.7 6.6 10 0.500 0.500 0.000 56.7 6.6