#------------------------------------------------------------------------------ #$Date: 2020-02-04 22:04:42 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247593 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125618.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_7125618 loop_ _publ_author_name 'Parvin, Nasrina' 'Hossain, Jabed' 'George, Anjana' 'Parameswaran, Pattiyil' 'Khan, Shabana' _publ_section_title ; N-heterocyclic silylene stabilized monocordinated copper(i)-arene cationic complexes and their application in click chemistry. ; _journal_issue 2 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 273 _journal_page_last 276 _journal_paper_doi 10.1039/c9cc09115g _journal_volume 56 _journal_year 2019 _chemical_formula_moiety 'C38 H50 Cu F6 N4 Sb' _chemical_formula_sum 'C38 H50 Cu F6 N4 Sb' _chemical_formula_weight 862.11 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-02-11 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.623(5) _cell_length_b 14.768(5) _cell_length_c 20.118(7) _cell_measurement_reflns_used 9906 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 22.12 _cell_measurement_theta_min 2.27 _cell_volume 4047(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 100(2) _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_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1906 _diffrn_reflns_av_unetI/netI 0.0460 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 139751 _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 25.245 _diffrn_reflns_theta_min 2.272 _exptl_absorpt_coefficient_mu 1.251 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.415 _exptl_crystal_description block _exptl_crystal_F_000 1760 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.6724 _refine_diff_density_max 0.751 _refine_diff_density_min -0.651 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 250 _refine_ls_number_reflns 3812 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.001 _refine_ls_R_factor_all 0.0787 _refine_ls_R_factor_gt 0.0394 _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^)+13.2501P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0588 _refine_ls_wR_factor_ref 0.0712 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2659 _reflns_number_total 3812 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc09115g2.cif _cod_data_source_block NP_340_0m_a _cod_depositor_comments 'Adding full bibliography for 7125615--7125620.cif.' _cod_database_code 7125618 _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 ; NP_340_0m_a.res created by SHELXL-2014/7 TITL NP_340_0m_a.res in Pnma CELL 0.71073 13.6230 14.7678 20.1182 90.000 90.000 90.000 ZERR 4.000 0.0046 0.0048 0.0068 0.000 0.000 0.000 LATT 1 SYMM 1/2-X, -Y, 1/2+Z SYMM -X, 1/2+Y, -Z SYMM 1/2+X, 1/2-Y, 1/2-Z SFAC C H Cu F N Sb UNIT 152 200 4 24 16 4 OMIT -3 50.5 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 TEMP 23.000 WGHT 0.000000 13.250100 FVAR 0.18644 SB1 6 0.654987 0.750000 0.212474 10.50000 0.03643 0.01793 = 0.03398 0.00000 -0.01290 0.00000 CU1 3 0.366508 0.250000 0.209083 10.50000 0.02858 0.02481 = 0.01442 0.00000 0.00033 0.00000 F2 4 0.543128 0.750000 0.159709 10.50000 0.03896 0.02912 = 0.07568 0.00000 -0.02518 0.00000 F1 4 0.707400 0.660022 0.157242 11.00000 0.05152 0.03679 = 0.06956 -0.01002 0.00011 0.01425 N2 5 0.372744 0.322342 0.071564 11.00000 0.02302 0.01645 = 0.01232 0.00056 -0.00089 0.00157 F4 4 0.600713 0.840444 0.266161 11.00000 0.11009 0.03981 = 0.04575 -0.01536 0.00229 0.01116 F5 4 0.768146 0.750000 0.263437 10.50000 0.09123 0.04614 = 0.12253 0.00000 -0.08284 0.00000 N4 5 0.369567 0.360341 0.264598 11.00000 0.03496 0.03569 = 0.02300 -0.00465 0.00043 0.00324 C1 1 0.369352 0.250000 0.113376 10.50000 0.01557 0.01484 = 0.01714 0.00000 -0.00097 0.00000 C00A 1 0.375448 0.415355 0.095005 11.00000 0.02328 0.01202 = 0.01620 -0.00148 -0.00193 -0.00163 C00B 1 0.467088 0.452216 0.109719 11.00000 0.02585 0.01393 = 0.01756 -0.00122 0.00029 -0.00035 C7 1 0.379235 0.295249 0.005884 11.00000 0.03320 0.02163 = 0.01661 0.00264 -0.00086 -0.00038 AFIX 43 H7 2 0.382894 0.332792 -0.031147 11.00000 -1.20000 AFIX 0 C00D 1 0.286976 0.461599 0.102370 11.00000 0.02627 0.01863 = 0.01635 0.00065 0.00005 0.00077 C00E 1 0.188346 0.418873 0.086925 11.00000 0.02112 0.02261 = 0.02655 -0.00268 0.00113 0.00040 AFIX 13 H00E 2 0.200932 0.360945 0.064742 11.00000 -1.20000 AFIX 0 C00F 1 0.467964 0.541759 0.133461 11.00000 0.02588 0.02000 = 0.02981 -0.00432 -0.00222 -0.00422 AFIX 43 H00F 2 0.527432 0.569237 0.143878 11.00000 -1.20000 AFIX 0 C3 1 0.377507 0.430366 0.287343 11.00000 0.03153 0.03627 = 0.02479 -0.00513 0.00233 0.00329 C00H 1 0.292297 0.550127 0.126667 11.00000 0.02938 0.01934 = 0.03372 -0.00212 0.00616 0.00580 AFIX 43 H00H 2 0.234867 0.583083 0.132941 11.00000 -1.20000 AFIX 0 C00I 1 0.562892 0.400684 0.103015 11.00000 0.02436 0.01672 = 0.02356 -0.00037 -0.00154 -0.00054 AFIX 13 H00I 2 0.548134 0.342000 0.082585 11.00000 -1.20000 AFIX 0 C00J 1 0.381659 0.589295 0.141476 11.00000 0.03814 0.01443 = 0.04159 -0.00804 0.00392 0.00186 AFIX 43 H00J 2 0.383682 0.648549 0.157070 11.00000 -1.20000 AFIX 0 C00K 1 0.133540 0.398577 0.151519 11.00000 0.03446 0.06203 = 0.04127 -0.00197 0.00787 -0.01483 AFIX 137 H00A 2 0.122630 0.453980 0.175362 11.00000 -1.50000 H00B 2 0.171986 0.358171 0.178343 11.00000 -1.50000 H00C 2 0.071580 0.370833 0.141423 11.00000 -1.50000 AFIX 0 C00L 1 0.608793 0.382507 0.171190 11.00000 0.03350 0.05335 = 0.03304 0.00737 -0.00471 0.01073 AFIX 137 H00D 2 0.563580 0.348613 0.198035 11.00000 -1.50000 H00G 2 0.623305 0.439047 0.192588 11.00000 -1.50000 H00K 2 0.668274 0.348464 0.165692 11.00000 -1.50000 AFIX 0 C00M 1 0.519830 0.750000 0.458216 10.50000 0.05747 0.02103 = 0.04731 0.00000 -0.00746 0.00000 C4 1 0.388115 0.520424 0.316928 11.00000 0.06168 0.03746 = 0.05334 -0.02523 -0.00031 0.01304 AFIX 137 H4A 2 0.400583 0.514520 0.363692 11.00000 -1.50000 H4B 2 0.328780 0.554296 0.310256 11.00000 -1.50000 H4C 2 0.441936 0.551503 0.296232 11.00000 -1.50000 AFIX 0 C00O 1 0.615517 0.750000 0.432956 10.50000 0.09016 0.02538 = 0.03556 0.00000 0.01787 0.00000 AFIX 43 H00O 2 0.625581 0.750000 0.387234 10.50000 -1.20000 AFIX 0 C00P 1 0.126010 0.476255 0.040143 11.00000 0.04333 0.04512 = 0.06506 0.01719 -0.02111 -0.00766 AFIX 137 H00L 2 0.161569 0.486921 -0.000303 11.00000 -1.50000 H00M 2 0.111175 0.533096 0.061005 11.00000 -1.50000 H00N 2 0.066040 0.444876 0.030275 11.00000 -1.50000 AFIX 0 C00Q 1 0.636305 0.449408 0.058321 11.00000 0.03760 0.03206 = 0.04450 0.01042 0.01429 0.01045 AFIX 137 H00P 2 0.653323 0.506649 0.077781 11.00000 -1.50000 H00Q 2 0.607479 0.459189 0.015374 11.00000 -1.50000 H00R 2 0.694319 0.413052 0.053678 11.00000 -1.50000 AFIX 0 C00R 1 0.509380 0.750000 0.526403 10.50000 0.05005 0.03883 = 0.03724 0.00000 0.00427 0.00000 AFIX 43 H00S 2 0.446587 0.750000 0.544540 10.50000 -1.20000 AFIX 0 C00S 1 0.695364 0.750000 0.475585 10.50000 0.05321 0.04121 = 0.07766 0.00000 0.00908 0.00000 AFIX 43 H00T 2 0.758614 0.750000 0.458190 10.50000 -1.20000 AFIX 0 C00T 1 0.588594 0.750000 0.568122 10.50000 0.07898 0.03195 = 0.04045 0.00000 -0.00599 0.00000 AFIX 43 H00U 2 0.579082 0.750000 0.613898 10.50000 -1.20000 AFIX 0 C00U 1 0.682251 0.750000 0.542684 10.50000 0.06588 0.02251 = 0.08026 0.00000 -0.02867 0.00000 AFIX 43 H00V 2 0.736162 0.750000 0.571043 10.50000 -1.20000 AFIX 0 C00V 1 0.431885 0.750000 0.413759 10.50000 0.10053 0.04626 = 0.08495 0.00000 -0.04394 0.00000 AFIX 137 H00W 2 0.405525 0.689824 0.411080 10.50000 -1.50000 H00$ 2 0.450625 0.770023 0.370171 10.50000 -1.50000 H00 2 0.383035 0.790153 0.431481 10.50000 -1.50000 AFIX 0 HKLF 4 REM NP_340_0m_a.res in Pnma REM R1 = 0.0394 for 2659 Fo > 4sig(Fo) and 0.0787 for all 3812 data REM 250 parameters refined using 0 restraints END WGHT 0.0143 10.0024 REM Highest difference peak 0.751, deepest hole -0.651, 1-sigma level 0.092 Q1 1 0.6457 0.7500 0.2538 10.50000 0.05 0.75 Q2 1 0.5322 0.7500 0.2053 10.50000 0.05 0.57 Q3 1 0.6198 0.7500 0.2017 10.50000 0.05 0.54 Q4 1 0.6558 0.7500 0.3140 10.50000 0.05 0.49 Q5 1 0.3392 0.2500 0.1569 10.50000 0.05 0.47 Q6 1 0.6179 0.7500 0.6778 10.50000 0.05 0.46 Q7 1 0.2097 0.2500 0.0211 10.50000 0.05 0.44 Q8 1 0.6374 0.7500 0.6274 10.50000 0.05 0.43 Q9 1 0.6038 0.7500 0.1492 10.50000 0.05 0.42 Q10 1 0.2429 0.2500 0.2023 10.50000 0.05 0.41 Q11 1 0.5168 0.2500 0.1623 10.50000 0.05 0.40 Q12 1 0.4632 0.5014 0.1106 11.00000 0.05 0.39 Q13 1 0.7009 0.7500 0.4118 10.50000 0.05 0.38 Q14 1 0.2800 0.2230 0.2480 11.00000 0.05 0.36 Q15 1 0.7383 0.2500 0.1984 10.50000 0.05 0.35 Q16 1 0.3272 0.5451 0.3499 11.00000 0.05 0.35 Q17 1 0.5746 0.8045 0.2424 11.00000 0.05 0.35 Q18 1 0.7411 0.6935 0.1858 11.00000 0.05 0.34 Q19 1 0.4101 0.2500 0.1509 10.50000 0.05 0.34 Q20 1 0.5542 0.2500 0.2105 10.50000 0.05 0.34 ; _shelx_res_checksum 37529 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, 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 Sb1 Sb 0.65499(3) 0.7500 0.21247(2) 0.02944(11) Uani 1 2 d S T P Cu1 Cu 0.36651(4) 0.2500 0.20908(3) 0.02260(17) Uani 1 2 d S T P F2 F 0.5431(3) 0.7500 0.15971(19) 0.0479(10) Uani 1 2 d S T P F1 F 0.70740(19) 0.66002(17) 0.15724(14) 0.0526(7) Uani 1 1 d . . . N2 N 0.3727(2) 0.32234(19) 0.07156(13) 0.0173(7) Uani 1 1 d . . . F4 F 0.6007(2) 0.84044(18) 0.26616(13) 0.0652(9) Uani 1 1 d . . . F5 F 0.7681(3) 0.7500 0.2634(3) 0.0866(17) Uani 1 2 d S T P N4 N 0.3696(2) 0.3603(2) 0.26460(16) 0.0312(9) Uani 1 1 d . . . C1 C 0.3694(4) 0.2500 0.1134(2) 0.0158(11) Uani 1 2 d S T P C00A C 0.3754(3) 0.4154(2) 0.09501(17) 0.0172(8) Uani 1 1 d . . . C00B C 0.4671(3) 0.4522(2) 0.10972(17) 0.0191(8) Uani 1 1 d . . . C7 C 0.3792(3) 0.2952(2) 0.00588(19) 0.0238(9) Uani 1 1 d . . . H7 H 0.3829 0.3328 -0.0311 0.029 Uiso 1 1 calc R U . C00D C 0.2870(3) 0.4616(2) 0.10237(17) 0.0204(9) Uani 1 1 d . . . C00E C 0.1883(3) 0.4189(3) 0.08693(18) 0.0234(9) Uani 1 1 d . . . H00E H 0.2009 0.3609 0.0647 0.028 Uiso 1 1 calc R U . C00F C 0.4680(3) 0.5418(3) 0.13346(19) 0.0252(9) Uani 1 1 d . . . H00F H 0.5274 0.5692 0.1439 0.030 Uiso 1 1 calc R U . C3 C 0.3775(3) 0.4304(3) 0.2873(2) 0.0309(9) Uani 1 1 d . . . C00H C 0.2923(3) 0.5501(3) 0.12667(19) 0.0275(10) Uani 1 1 d . . . H00H H 0.2349 0.5831 0.1329 0.033 Uiso 1 1 calc R U . C00I C 0.5629(3) 0.4007(3) 0.10301(18) 0.0215(9) Uani 1 1 d . . . H00I H 0.5481 0.3420 0.0826 0.026 Uiso 1 1 calc R U . C00J C 0.3817(3) 0.5893(3) 0.1415(2) 0.0314(10) Uani 1 1 d . . . H00J H 0.3837 0.6485 0.1571 0.038 Uiso 1 1 calc R U . C00K C 0.1335(3) 0.3986(3) 0.1515(2) 0.0459(13) Uani 1 1 d . . . H00A H 0.1226 0.4540 0.1754 0.069 Uiso 1 1 calc R U . H00B H 0.1720 0.3582 0.1783 0.069 Uiso 1 1 calc R U . H00C H 0.0716 0.3708 0.1414 0.069 Uiso 1 1 calc R U . C00L C 0.6088(3) 0.3825(3) 0.1712(2) 0.0400(12) Uani 1 1 d . . . H00D H 0.5636 0.3486 0.1980 0.060 Uiso 1 1 calc R U . H00G H 0.6233 0.4390 0.1926 0.060 Uiso 1 1 calc R U . H00K H 0.6683 0.3485 0.1657 0.060 Uiso 1 1 calc R U . C00M C 0.5198(5) 0.7500 0.4582(3) 0.0419(17) Uani 1 2 d S T P C4 C 0.3881(4) 0.5204(3) 0.3169(2) 0.0508(14) Uani 1 1 d . . . H4A H 0.4006 0.5145 0.3637 0.076 Uiso 1 1 calc R U . H4B H 0.3288 0.5543 0.3103 0.076 Uiso 1 1 calc R U . H4C H 0.4419 0.5515 0.2962 0.076 Uiso 1 1 calc R U . C00O C 0.6155(6) 0.7500 0.4330(3) 0.050(2) Uani 1 2 d S T P H00O H 0.6256 0.7500 0.3872 0.060 Uiso 1 2 calc R U P C00P C 0.1260(3) 0.4763(3) 0.0401(2) 0.0512(14) Uani 1 1 d . . . H00L H 0.1616 0.4869 -0.0003 0.077 Uiso 1 1 calc R U . H00M H 0.1112 0.5331 0.0610 0.077 Uiso 1 1 calc R U . H00N H 0.0660 0.4449 0.0303 0.077 Uiso 1 1 calc R U . C00Q C 0.6363(3) 0.4494(3) 0.0583(2) 0.0381(11) Uani 1 1 d . . . H00P H 0.6533 0.5066 0.0778 0.057 Uiso 1 1 calc R U . H00Q H 0.6075 0.4592 0.0154 0.057 Uiso 1 1 calc R U . H00R H 0.6943 0.4131 0.0537 0.057 Uiso 1 1 calc R U . C00R C 0.5094(5) 0.7500 0.5264(3) 0.0420(17) Uani 1 2 d S T P H00S H 0.4466 0.7500 0.5445 0.050 Uiso 1 2 calc R U P C00S C 0.6954(6) 0.7500 0.4756(4) 0.057(2) Uani 1 2 d S T P H00T H 0.7586 0.7500 0.4582 0.069 Uiso 1 2 calc R U P C00T C 0.5886(6) 0.7500 0.5681(4) 0.050(2) Uani 1 2 d S T P H00U H 0.5791 0.7500 0.6139 0.061 Uiso 1 2 calc R U P C00U C 0.6823(6) 0.7500 0.5427(4) 0.056(2) Uani 1 2 d S T P H00V H 0.7362 0.7500 0.5710 0.067 Uiso 1 2 calc R U P C00V C 0.4319(6) 0.7500 0.4138(4) 0.077(3) Uani 1 2 d S T P H00W H 0.4055 0.6898 0.4111 0.116 Uiso 0.5 1 calc R U P H00$ H 0.4506 0.7700 0.3702 0.116 Uiso 0.5 1 calc R U P H00 H 0.3830 0.7902 0.4315 0.116 Uiso 0.5 1 calc R U 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sb1 0.0364(2) 0.0179(2) 0.0340(2) 0.000 -0.0129(2) 0.000 Cu1 0.0286(4) 0.0248(4) 0.0144(3) 0.000 0.0003(3) 0.000 F2 0.039(2) 0.029(2) 0.076(3) 0.000 -0.025(2) 0.000 F1 0.0515(16) 0.0368(15) 0.0696(19) -0.0100(14) 0.0001(14) 0.0143(13) N2 0.0230(17) 0.0164(16) 0.0123(15) 0.0006(13) -0.0009(13) 0.0016(13) F4 0.110(2) 0.0398(16) 0.0457(18) -0.0154(13) 0.0023(16) 0.0112(17) F5 0.091(3) 0.046(3) 0.123(4) 0.000 -0.083(3) 0.000 N4 0.035(2) 0.036(2) 0.0230(19) -0.0047(16) 0.0004(15) 0.0032(17) C1 0.016(3) 0.015(3) 0.017(3) 0.000 -0.001(2) 0.000 C00A 0.023(2) 0.0120(19) 0.0162(19) -0.0015(15) -0.0019(16) -0.0016(16) C00B 0.026(2) 0.014(2) 0.018(2) -0.0012(16) 0.0003(16) -0.0004(16) C7 0.033(2) 0.0216(18) 0.0166(19) 0.0026(18) -0.0009(18) -0.0004(17) C00D 0.026(2) 0.019(2) 0.016(2) 0.0006(17) 0.0001(16) 0.0008(17) C00E 0.021(2) 0.023(2) 0.027(2) -0.0027(18) 0.0011(17) 0.0004(17) C00F 0.026(2) 0.020(2) 0.030(2) -0.0043(18) -0.0022(18) -0.0042(18) C3 0.032(2) 0.036(3) 0.025(2) -0.005(2) 0.002(2) 0.0033(18) C00H 0.029(2) 0.019(2) 0.034(2) -0.0021(19) 0.0062(19) 0.0058(18) C00I 0.024(2) 0.017(2) 0.024(2) -0.0004(17) -0.0015(17) -0.0005(17) C00J 0.038(3) 0.014(2) 0.042(3) -0.0080(19) 0.004(2) 0.0019(19) C00K 0.034(3) 0.062(3) 0.041(3) -0.002(3) 0.008(2) -0.015(2) C00L 0.033(3) 0.053(3) 0.033(3) 0.007(2) -0.005(2) 0.011(2) C00M 0.057(5) 0.021(4) 0.047(5) 0.000 -0.007(4) 0.000 C4 0.062(3) 0.037(3) 0.053(3) -0.025(2) 0.000(3) 0.013(3) C00O 0.090(6) 0.025(4) 0.036(4) 0.000 0.018(4) 0.000 C00P 0.043(3) 0.045(3) 0.065(3) 0.017(3) -0.021(3) -0.008(2) C00Q 0.038(3) 0.032(2) 0.044(3) 0.010(2) 0.014(2) 0.010(2) C00R 0.050(4) 0.039(4) 0.037(4) 0.000 0.004(3) 0.000 C00S 0.053(5) 0.041(5) 0.078(6) 0.000 0.009(5) 0.000 C00T 0.079(6) 0.032(4) 0.040(4) 0.000 -0.006(4) 0.000 C00U 0.066(6) 0.023(4) 0.080(7) 0.000 -0.029(5) 0.000 C00V 0.101(7) 0.046(5) 0.085(6) 0.000 -0.044(6) 0.000 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Sb Sb -0.5866 1.5461 '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 F5 Sb1 F2 178.8(2) . . F5 Sb1 F4 90.54(16) . . F2 Sb1 F4 90.33(13) . . F5 Sb1 F4 90.54(16) . 7_575 F2 Sb1 F4 90.33(13) . 7_575 F4 Sb1 F4 91.16(18) . 7_575 F5 Sb1 F1 90.64(15) . 7_575 F2 Sb1 F1 88.49(12) . 7_575 F4 Sb1 F1 89.24(12) . 7_575 F4 Sb1 F1 178.76(12) 7_575 7_575 F5 Sb1 F1 90.64(15) . . F2 Sb1 F1 88.49(12) . . F4 Sb1 F1 178.76(12) . . F4 Sb1 F1 89.24(12) 7_575 . F1 Sb1 F1 90.34(17) 7_575 . C1 Cu1 N4 124.38(10) . . C1 Cu1 N4 124.38(10) . 7_565 N4 Cu1 N4 111.11(19) . 7_565 C1 N2 C7 111.4(3) . . C1 N2 C00A 122.9(3) . . C7 N2 C00A 125.6(3) . . C3 N4 Cu1 168.6(3) . . N2 C1 N2 103.5(4) 7_565 . N2 C1 Cu1 128.2(2) 7_565 . N2 C1 Cu1 128.2(2) . . C00B C00A C00D 124.1(3) . . C00B C00A N2 117.4(3) . . C00D C00A N2 118.4(3) . . C00A C00B C00F 116.6(3) . . C00A C00B C00I 123.8(3) . . C00F C00B C00I 119.7(3) . . C7 C7 N2 106.81(19) 7_565 . C7 C7 H7 126.6 7_565 . N2 C7 H7 126.6 . . C00H C00D C00A 116.8(3) . . C00H C00D C00E 120.5(3) . . C00A C00D C00E 122.7(3) . . C00D C00E C00P 112.9(3) . . C00D C00E C00K 109.9(3) . . C00P C00E C00K 111.2(3) . . C00D C00E H00E 107.5 . . C00P C00E H00E 107.5 . . C00K C00E H00E 107.5 . . C00J C00F C00B 120.8(4) . . C00J C00F H00F 119.6 . . C00B C00F H00F 119.6 . . N4 C3 C4 179.7(5) . . C00J C00H C00D 120.9(4) . . C00J C00H H00H 119.6 . . C00D C00H H00H 119.6 . . C00B C00I C00Q 112.3(3) . . C00B C00I C00L 111.1(3) . . C00Q C00I C00L 110.1(3) . . C00B C00I H00I 107.7 . . C00Q C00I H00I 107.7 . . C00L C00I H00I 107.7 . . C00H C00J C00F 120.9(4) . . C00H C00J H00J 119.6 . . C00F C00J H00J 119.6 . . C00E C00K H00A 109.5 . . C00E C00K H00B 109.5 . . H00A C00K H00B 109.5 . . C00E C00K H00C 109.5 . . H00A C00K H00C 109.5 . . H00B C00K H00C 109.5 . . C00I C00L H00D 109.5 . . C00I C00L H00G 109.5 . . H00D C00L H00G 109.5 . . C00I C00L H00K 109.5 . . H00D C00L H00K 109.5 . . H00G C00L H00K 109.5 . . C00R C00M C00O 117.2(7) . . C00R C00M C00V 120.8(7) . . C00O C00M C00V 122.0(7) . . C3 C4 H4A 109.5 . . C3 C4 H4B 109.5 . . H4A C4 H4B 109.5 . . C3 C4 H4C 109.5 . . H4A C4 H4C 109.5 . . H4B C4 H4C 109.5 . . C00S C00O C00M 120.4(7) . . C00S C00O H00O 119.8 . . C00M C00O H00O 119.8 . . C00E C00P H00L 109.5 . . C00E C00P H00M 109.5 . . H00L C00P H00M 109.5 . . C00E C00P H00N 109.5 . . H00L C00P H00N 109.5 . . H00M C00P H00N 109.5 . . C00I C00Q H00P 109.5 . . C00I C00Q H00Q 109.5 . . H00P C00Q H00Q 109.5 . . C00I C00Q H00R 109.5 . . H00P C00Q H00R 109.5 . . H00Q C00Q H00R 109.5 . . C00T C00R C00M 122.0(7) . . C00T C00R H00S 119.0 . . C00M C00R H00S 119.0 . . C00U C00S C00O 120.7(8) . . C00U C00S H00T 119.6 . . C00O C00S H00T 119.6 . . C00U C00T C00R 120.3(7) . . C00U C00T H00U 119.9 . . C00R C00T H00U 119.9 . . C00T C00U C00S 119.4(7) . . C00T C00U H00V 120.3 . . C00S C00U H00V 120.3 . . C00M C00V H00W 109.5 . . C00M C00V H00$ 109.5 . . H00W C00V H00$ 109.5 . . C00M C00V H00 109.5 . . H00W C00V H00 109.5 . . H00$ C00V H00 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sb1 F5 1.851(4) . Sb1 F2 1.857(3) . Sb1 F4 1.870(3) . Sb1 F4 1.870(3) 7_575 Sb1 F1 1.874(2) 7_575 Sb1 F1 1.874(2) . Cu1 C1 1.926(5) . Cu1 N4 1.976(4) . Cu1 N4 1.976(4) 7_565 N2 C1 1.361(4) . N2 C7 1.383(4) . N2 C00A 1.453(4) . N4 C3 1.136(5) . C1 N2 1.360(4) 7_565 C00A C00B 1.394(5) . C00A C00D 1.393(5) . C00B C00F 1.406(5) . C00B C00I 1.517(5) . C7 C7 1.336(7) 7_565 C7 H7 0.9300 . C00D C00H 1.398(5) . C00D C00E 1.517(5) . C00E C00P 1.525(5) . C00E C00K 1.528(5) . C00E H00E 0.9800 . C00F C00J 1.379(5) . C00F H00F 0.9300 . C3 C4 1.464(6) . C00H C00J 1.380(5) . C00H H00H 0.9300 . C00I C00Q 1.525(5) . C00I C00L 1.531(5) . C00I H00I 0.9800 . C00J H00J 0.9300 . C00K H00A 0.9600 . C00K H00B 0.9600 . C00K H00C 0.9600 . C00L H00D 0.9600 . C00L H00G 0.9600 . C00L H00K 0.9600 . C00M C00R 1.379(9) . C00M C00O 1.399(10) . C00M C00V 1.495(9) . C4 H4A 0.9600 . C4 H4B 0.9600 . C4 H4C 0.9600 . C00O C00S 1.385(10) . C00O H00O 0.9300 . C00P H00L 0.9600 . C00P H00M 0.9600 . C00P H00N 0.9600 . C00Q H00P 0.9600 . C00Q H00Q 0.9600 . C00Q H00R 0.9600 . C00R C00T 1.367(9) . C00R H00S 0.9300 . C00S C00U 1.362(10) . C00S H00T 0.9300 . C00T C00U 1.375(10) . C00T H00U 0.9300 . C00U H00V 0.9300 . C00V H00W 0.9600 . C00V H00$ 0.9600 . C00V H00 0.9600 .