#------------------------------------------------------------------------------ #$Date: 2017-11-08 06:59:47 +0200 (Wed, 08 Nov 2017) $ #$Revision: 202939 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/46/7044697.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_7044697 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 S24, 7(F6 P)' _chemical_formula_sum 'C204 H252 Cu8 F42 N60 P7 S24' _chemical_formula_weight 5837.38 _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 24.4090(3) _cell_length_b 24.4090(3) _cell_length_c 24.4090(3) _cell_measurement_reflns_used 4424 _cell_measurement_temperature 298 _cell_measurement_theta_max 71.2119 _cell_measurement_theta_min 3.6186 _cell_volume 14542.9(3) _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 298.0 _diffrn_detector_area_resol_mean 16.1293 _diffrn_measured_fraction_theta_full 0.9886 _diffrn_measured_fraction_theta_max 0.9886 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -8.00 30.00 1.0000 2.5100 omega____ theta____ kappa____ phi______ frames - 0.0000 77.0000 -180.0000 38 #__ type_ start__ end____ width___ exp.time_ 2 omega -48.00 21.00 1.0000 12.0400 omega____ theta____ kappa____ phi______ frames - -42.5000 77.0000 -150.0000 69 #__ type_ start__ end____ width___ exp.time_ 3 omega 80.00 157.00 1.0000 12.0400 omega____ theta____ kappa____ phi______ frames - 110.2786 77.0000 -180.0000 77 #__ type_ start__ end____ width___ exp.time_ 4 omega 134.00 170.00 1.0000 12.0400 omega____ theta____ kappa____ phi______ frames - 110.2786 77.0000 -150.0000 36 ; _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 0.0266 _diffrn_reflns_av_unetI/netI 0.0238 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 10421 _diffrn_reflns_theta_full 71.3522 _diffrn_reflns_theta_max 71.35 _diffrn_reflns_theta_min 3.62 _exptl_absorpt_coefficient_mu 3.301 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64782 _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 1.3329 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 5995.8569 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.3252 _refine_diff_density_min -0.3752 _refine_diff_density_rms 0.0582 _refine_ls_d_res_high 0.8136 _refine_ls_d_res_low 12.2045 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.0053 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 18 _refine_ls_number_parameters 135 _refine_ls_number_reflns 2351 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0053 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0410 _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^)+(0.0992P)^2^+0.4387P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1338 _refine_ls_wR_factor_ref 0.1432 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 16 _reflns_limit_h_min 0 _reflns_limit_k_max 29 _reflns_limit_k_min 2 _reflns_limit_l_max 20 _reflns_limit_l_min 0 _reflns_number_gt 1857 _reflns_number_total 2351 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL exp_6356 in Pn-3n #222 REM reset to Pn-3n #222 CELL 1.54184 24.40903 24.40903 24.40903 90 90 90 ZERR 2 0.00032 0.00032 0.00032 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 S Cu UNIT 144 176 48 96 16 48 16 L.S. 3 PLAN 6 TEMP 24.85 BOND fmap 2 ACTA MORE -1 BOND $H CONF EXTI 0.000051(19) WGHT 0.099188 0.438724 FVAR 0.301246 REM REM REM Cu1 7 0.57767 0.57767 0.57767 10.33333 0.05658 0.05658 0.05658 = 0.00411 0.00411 0.00411 S1 6 0.63059 0.50451 0.59605 11.00000 0.06489 0.05424 0.07036 = 0.01292 0.02965 0.01122 N1 3 0.59730 0.40919 0.64282 11.00000 0.07056 0.04608 0.07364 = 0.00074 0.02807 0.00184 N2 3 0.58686 0.47765 0.69759 11.00000 0.05525 0.04431 0.05225 = 0.00416 0.00996 0.00140 N3 3 0.53684 0.53684 0.75000 10.50000 0.04820 0.04820 0.04395 = 0.00335 -0.00335 0.00575 C1 1 0.60411 0.46405 0.64623 11.00000 0.04272 0.04911 0.06119 = 0.00416 0.01164 0.00453 C2 1 0.57560 0.38913 0.69104 11.00000 0.08710 0.04884 0.08245 = 0.00661 0.02850 -0.00481 AFIX 43 H2 2 0.56770 0.35262 0.69857 11.00000 -1.20000 AFIX 0 C3 1 0.56801 0.43108 0.72474 11.00000 0.08082 0.05306 0.06423 = 0.01517 0.01973 -0.00076 AFIX 43 H3 2 0.55301 0.42968 0.75973 11.00000 -1.20000 AFIX 0 C4 1 0.60777 0.37540 0.59337 11.00000 0.10014 0.06603 0.10392 = -0.01803 0.05616 -0.00542 AFIX 13 H4 2 0.62938 0.39726 0.56753 11.00000 -1.20000 AFIX 0 C5 1 0.55435 0.36075 0.56635 11.00000 0.13454 0.26439 0.16182 = -0.13799 0.04958 -0.05689 AFIX 137 H5a 2 0.56147 0.34145 0.53283 11.00000 -1.50000 H5b 2 0.53332 0.33786 0.59044 11.00000 -1.50000 H5c 2 0.53417 0.39359 0.55854 11.00000 -1.50000 AFIX 0 C6 1 0.64168 0.32603 0.61029 11.00000 0.25562 0.08835 0.20195 = 0.00847 0.12296 0.07333 AFIX 137 H6a 2 0.62295 0.30640 0.63876 11.00000 -1.50000 H6b 2 0.64682 0.30241 0.57927 11.00000 -1.50000 H6c 2 0.67670 0.33809 0.62353 11.00000 -1.50000 AFIX 0 C7 1 0.58309 0.53070 0.72235 11.00000 0.05104 0.04820 0.04738 = 0.00475 -0.00081 0.00246 C8 1 0.62443 0.56861 0.72057 11.00000 0.05400 0.06652 0.06810 = 0.00210 0.00835 -0.00510 AFIX 43 H8 2 0.65627 0.56248 0.70057 11.00000 -1.20000 AFIX 0 C9 1 0.61655 0.61655 0.75000 10.50000 0.06401 0.06401 0.07495 = 0.00032 -0.00032 -0.01617 AFIX 43 H9 2 0.64349 0.64349 0.75000 10.50000 -1.20000 AFIX 0 P2 5 0.50000 0.25000 0.75000 10.25000 0.06997 0.05493 0.05493 = 0.00000 0.00000 0.00000 F2 4 0.50014 0.26936 0.68788 11.00000 0.12810 0.07750 0.05791 = 0.00670 0.00608 -0.01942 F3 4 0.43536 0.25000 0.75000 10.50000 0.07081 0.11786 0.11568 = 0.03863 0.00000 0.00000 P1 5 0.25000 0.25000 0.25000 10.04167 0.05432 0.05432 0.05432 = 0.00000 0.00000 0.00000 F1 4 0.31460 0.25000 0.25000 10.25000 0.06052 0.13348 0.13348 = 0.00000 -0.00000 -0.00000 Q1 1 0.58000 0.58000 0.58000 10.33333 0.06000 0.660 Q2 1 0.63333 0.50667 0.58667 11.00000 0.06000 0.350 Q5 1 0.58000 0.50000 0.71333 11.00000 0.06000 0.300 Q6 1 0.55333 0.42000 0.73333 11.00000 0.06000 0.290 Q12 1 0.50000 0.24667 0.68667 11.00000 0.06000 0.260 Q13 1 0.52667 0.54667 0.76667 11.00000 0.06000 0.260 Q14 1 0.60667 0.44000 0.64667 11.00000 0.06000 0.250 Q15 1 0.60000 0.38667 0.61333 11.00000 0.06000 0.240 Q18 1 0.52667 0.35333 0.58000 11.00000 0.06000 0.230 Q20 1 0.58000 0.54667 0.70667 11.00000 0.06000 0.230 Q25 1 0.62667 0.58000 0.70000 11.00000 0.06000 0.220 Q26 1 0.46667 0.28000 0.70000 11.00000 0.06000 0.220 Q27 1 0.52000 0.29333 0.71333 11.00000 0.06000 0.220 Q34 1 0.64000 0.37333 0.61333 11.00000 0.06000 0.210 Q43 1 0.61333 0.47333 0.68667 11.00000 0.06000 0.200 Q48 1 0.50000 0.25333 0.68667 11.00000 0.06000 0.190 Q49 1 0.54667 0.28667 0.68000 11.00000 0.06000 0.190 Q50 1 0.58000 0.50000 0.62667 11.00000 0.06000 0.190 Q51 1 0.62000 0.58667 0.73333 11.00000 0.06000 0.190 Q4 1 0.58667 0.34000 0.58667 11.00000 0.06000 0.330 Q8 1 0.66000 0.48667 0.62667 11.00000 0.06000 0.280 Q10 1 0.28444 0.28444 0.28444 10.33333 0.06000 0.270 Q17 1 0.62667 0.51333 0.66000 11.00000 0.06000 0.240 Q22 1 0.32667 0.25000 0.25000 10.25000 0.06000 0.230 Q23 1 0.46000 0.27333 0.70000 11.00000 0.06000 0.230 Q32 1 0.63333 0.37333 0.61333 11.00000 0.06000 0.220 Q30 1 0.52667 0.29333 0.71333 11.00000 0.06000 0.220 Q31 1 0.44667 0.22000 0.74000 11.00000 0.06000 0.220 Q37 1 0.65333 0.34000 0.59333 11.00000 0.06000 0.210 Q40 1 0.50000 0.25333 0.68000 11.00000 0.06000 0.210 Q38 1 0.58667 0.50000 0.71333 11.00000 0.06000 0.210 Q39 1 0.57333 0.55333 0.54000 11.00000 0.06000 0.210 Q46 1 0.61333 0.48000 0.68667 11.00000 0.06000 0.200 Q47 1 0.63333 0.53333 0.61333 11.00000 0.06000 0.200 Q54 1 0.57333 0.46000 0.70667 11.00000 0.06000 0.190 Q55 1 0.60667 0.31333 0.54667 11.00000 0.06000 0.190 HKLF 4 END REM The information below was added by Olex2. REM REM R1 = 0.0410 for 1857 Fo > 4sig(Fo) and 0.0496 for all 2351 data REM 135 parameters refined using 0 restraints REM Highest difference peak 0.3252, deepest hole -0.3752 REM Mean Shift 0.0000, Max Shift 0.0002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0496 REM R1_gt = 0.0410 REM wR_ref = 0.1432 REM GOOF = 1.0053 REM Shift_max = 0.0002 REM Shift_mean = 0.0000 REM Reflections_all = 2351 REM Reflections_gt = 1857 REM Parameters = 135 REM Hole = -0.3752 REM Peak = 0.3252 REM Flack = n/a ; _cod_data_source_file c7dt03796a2.cif _cod_data_source_block 1 _cod_database_code 7044697 _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 Cu1 Cu 0.577669(16) 0.577669(16) 0.577669(16) 0.0566(2) Uani 1.000000 3 S T P S1 S 0.63059(3) 0.50451(3) 0.59605(3) 0.0632(3) Uani 1.000000 1 . . . N1 N 0.59730(9) 0.40919(8) 0.64282(9) 0.0634(6) Uani 1.000000 1 . . . N2 N 0.58686(8) 0.47765(8) 0.69759(8) 0.0506(5) Uani 1.000000 1 . . . N3 N 0.53684(8) 0.53684(8) 0.75 0.0468(6) Uani 1.000000 2 S T P C1 C 0.60411(9) 0.46405(9) 0.64623(10) 0.0510(5) Uani 1.000000 1 . . . C2 C 0.57560(12) 0.38913(11) 0.69104(13) 0.0728(8) Uani 1.000000 1 . . . H2 H 0.56770(12) 0.35262(11) 0.69857(13) 0.0874(9) Uiso 1.000000 1 R . . C3 C 0.56801(12) 0.43108(10) 0.72474(11) 0.0660(7) Uani 1.000000 1 . . . H3 H 0.55301(12) 0.42968(10) 0.75973(11) 0.0792(8) Uiso 1.000000 1 R . . C4 C 0.60777(16) 0.37540(13) 0.59337(15) 0.0900(11) Uani 1.000000 1 . . . H4 H 0.62938(16) 0.39726(13) 0.56753(15) 0.1080(13) Uiso 1.000000 1 R . . C5 C 0.5543(2) 0.3607(3) 0.5664(2) 0.187(3) Uani 1.000000 1 . . . H5a H 0.5615(2) 0.341(2) 0.5328(13) 0.280(5) Uiso 1.000000 1 GR . . H5b H 0.5333(11) 0.3379(19) 0.5904(10) 0.280(5) Uiso 1.000000 1 GR . . H5c H 0.5342(11) 0.3936(3) 0.559(2) 0.280(5) Uiso 1.000000 1 GR . . C6 C 0.6417(3) 0.32603(19) 0.6103(3) 0.182(3) Uani 1.000000 1 . . . H6a H 0.6230(12) 0.3064(14) 0.6388(17) 0.273(4) Uiso 1.000000 1 GR . . H6b H 0.647(2) 0.3024(12) 0.5793(7) 0.273(4) Uiso 1.000000 1 GR . . H6c H 0.6767(10) 0.3381(2) 0.624(2) 0.273(4) Uiso 1.000000 1 GR . . C7 C 0.58309(9) 0.53070(9) 0.72235(9) 0.0489(5) Uani 1.000000 1 . . . C8 C 0.62443(11) 0.56861(11) 0.72057(11) 0.0629(6) Uani 1.000000 1 . . . H8 H 0.65627(11) 0.56248(11) 0.70057(11) 0.0754(8) Uiso 1.000000 1 R . . C9 C 0.61655(11) 0.61655(11) 0.75 0.0677(10) Uani 1.000000 2 S T P H9 H 0.64349(11) 0.64349(11) 0.75 0.0812(12) Uiso 1.000000 2 RS T P P2 P 0.5 0.25 0.75 0.0599(4) Uani 1.000000 4 S T P F2 F 0.50014(9) 0.26936(7) 0.68788(7) 0.0878(6) Uani 1.000000 1 . . . F3 F 0.43536(11) 0.25 0.75 0.1015(9) Uani 1.000000 2 S T P P1 P 0.25 0.25 0.25 0.0543(7) Uani 1.000080 24 S T P F1 F 0.31460(15) 0.25 0.25 0.1092(14) Uani 1.000000 4 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 Cu1 0.0566(2) 0.0566(2) 0.0566(2) 0.00411(16) 0.00411(16) 0.00411(16) S1 0.0649(4) 0.0542(4) 0.0704(4) 0.0112(3) 0.0296(3) 0.0129(3) N1 0.0706(13) 0.0461(10) 0.0736(13) 0.0018(9) 0.0281(11) 0.0007(10) N2 0.0552(10) 0.0443(9) 0.0522(10) 0.0014(8) 0.0100(8) 0.0042(8) N3 0.0482(9) 0.0482(9) 0.0440(13) 0.0058(11) -0.0033(7) 0.0033(7) C1 0.0427(11) 0.0491(12) 0.0612(13) 0.0045(9) 0.0116(10) 0.0042(10) C2 0.0871(19) 0.0488(13) 0.0825(18) -0.0048(13) 0.0285(15) 0.0066(13) C3 0.0808(17) 0.0531(13) 0.0642(15) -0.0008(13) 0.0197(14) 0.0152(12) C4 0.100(2) 0.0660(17) 0.104(2) -0.0054(17) 0.056(2) -0.0180(17) C5 0.135(4) 0.264(8) 0.162(5) -0.057(5) 0.050(4) -0.138(5) C6 0.256(7) 0.088(3) 0.202(5) 0.073(4) 0.123(5) 0.008(3) C7 0.0510(12) 0.0482(11) 0.0474(11) 0.0025(10) -0.0008(9) 0.0048(9) C8 0.0540(13) 0.0665(15) 0.0681(16) -0.0051(12) 0.0084(12) 0.0021(13) C9 0.0640(14) 0.0640(14) 0.075(2) -0.0162(19) -0.0003(14) 0.0003(14) P2 0.0700(8) 0.0549(5) 0.0549(5) -0.000000 -0.000000 0.000000 F2 0.1281(15) 0.0775(10) 0.0579(9) -0.0194(10) 0.0061(10) 0.0067(8) F3 0.0708(16) 0.118(2) 0.116(2) -0.000000 -0.000000 0.0386(16) P1 0.0543(7) 0.0543(7) 0.0543(7) -0.000000 -0.000000 0.000000 F1 0.061(2) 0.133(2) 0.133(2) -0.000000 -0.000000 0.000000 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' S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 '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' 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 S1 Cu1 S1 120.0 8 . S1 Cu1 S1 120.0 9 . S1 Cu1 S1 120.0 9 8 C1 S1 Cu1 112.73(8) . 8 C2 N1 C1 110.3(2) . . C4 N1 C1 125.4(2) . . C4 N1 C2 124.2(2) . . C3 N2 C1 109.9(2) . . C7 N2 C1 128.90(19) . . C7 N2 C3 121.0(2) . . C7 N3 C7 116.9(3) . 19_556 N1 C1 S1 125.26(18) . . N2 C1 S1 129.66(18) . . N2 C1 N1 105.05(19) . . C3 C2 N1 108.0(2) . . C2 C3 N2 106.8(2) . . C5 C4 N1 109.8(3) . . C6 C4 N1 108.3(4) . . C6 C4 C5 113.8(5) . . N3 C7 N2 111.8(2) 19_556 . C8 C7 N2 123.4(2) . . C8 C7 N3 124.6(2) . 19_556 C9 C8 C7 116.8(2) 19_556 . C8 C9 C8 120.2(3) . 19_556 F2 P2 F2 179.76(16) 16_556 . F2 P2 F2 90.000(11) 27_666 16_556 F2 P2 F2 90.000(12) 27_666 . F2 P2 F2 90.000(11) 26_656 . F2 P2 F2 179.76(16) 26_656 27_666 F2 P2 F2 90.000(12) 26_656 16_556 F3 P2 F2 90.12(8) . . F3 P2 F2 89.88(8) 27_666 16_556 F3 P2 F2 90.12(8) 27_666 26_656 F3 P2 F2 89.88(8) 27_666 . F3 P2 F2 89.88(8) . 27_666 F3 P2 F2 90.12(8) 27_666 27_666 F3 P2 F2 89.88(8) . 26_656 F3 P2 F2 90.12(8) . 16_556 F3 P2 F3 180.0 27_666 . F1 P1 F1 180.0 17 . F1 P1 F1 90.0 6 4 F1 P1 F1 90.0 7 4 F1 P1 F1 90.0 17 5 F1 P1 F1 90.0 17 6 F1 P1 F1 90.0 17 7 F1 P1 F1 90.0 6 . F1 P1 F1 90.0 17 4 F1 P1 F1 90.0 6 5 F1 P1 F1 90.0 4 . F1 P1 F1 180.0 7 6 F1 P1 F1 90.0 5 . F1 P1 F1 90.0 7 5 F1 P1 F1 180.0 5 4 F1 P1 F1 90.0 7 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 S1 2.2492(6) . Cu1 S1 2.2492(6) 8 Cu1 S1 2.2492(6) 9 S1 C1 1.701(2) . N1 C1 1.352(3) . N1 C2 1.380(3) . N1 C4 1.484(4) . N2 C1 1.363(3) . N2 C3 1.394(3) . N2 C7 1.432(3) . N3 C7 1.324(3) 19_556 N3 C7 1.324(3) . C2 C3 1.326(4) . C4 C5 1.505(7) . C4 C6 1.519(6) . C7 C8 1.370(3) . C8 C9 1.386(3) 19_556 P2 F2 1.5881(16) 27_666 P2 F2 1.5881(16) . P2 F2 1.5881(16) 26_656 P2 F2 1.5881(16) 16_556 P2 F3 1.578(3) 27_666 P2 F3 1.578(3) . P1 F1 1.577(4) 7 P1 F1 1.577(4) . P1 F1 1.577(4) 6 P1 F1 1.577(4) 5 P1 F1 1.577(4) 4 P1 F1 1.577(4) 17 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 43.6 1.5 2 0.000 0.000 0.500 43.6 1.5 3 -0.250 0.250 0.250 391.5 95.6 4 0.000 0.500 0.000 43.6 1.5 5 0.000 0.500 0.500 43.6 1.5 6 0.250 0.750 0.750 391.5 95.1 7 0.250 0.250 0.750 391.5 95.6 8 0.250 0.750 0.250 391.5 95.6 9 0.500 0.000 0.000 43.6 1.5 10 0.500 0.000 0.500 43.6 1.5 11 0.500 0.500 0.500 43.6 1.5 12 0.500 0.500 0.000 43.6 1.5 13 0.750 0.250 0.750 391.5 95.1 14 0.750 0.750 0.250 391.5 95.1