#------------------------------------------------------------------------------ #$Date: 2020-02-04 22:04:42 +0200 (Tue, 04 Feb 2020) $ #$Revision: 247593 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125620.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_7125620 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_sum 'C49 H79 Cl2 Cu F6 N5 Sb Si3' _chemical_formula_weight 1192.63 _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 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 96.299(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.510(7) _cell_length_b 12.624(4) _cell_length_c 21.590(7) _cell_measurement_reflns_used 9756 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.12 _cell_measurement_theta_min 2.49 _cell_volume 5827(3) _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 0.0648 _diffrn_reflns_av_unetI/netI 0.0336 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 109049 _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 25.250 _diffrn_reflns_theta_min 2.147 _exptl_absorpt_coefficient_mu 1.037 _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 1.359 _exptl_crystal_description block _exptl_crystal_F_000 2472 _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 0.7038 _refine_diff_density_max 1.180 _refine_diff_density_min -1.616 _refine_diff_density_rms 0.138 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 624 _refine_ls_number_reflns 10536 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0745 _refine_ls_R_factor_gt 0.0531 _refine_ls_shift/su_max 0.058 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+21.1657P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1267 _refine_ls_wR_factor_ref 0.1449 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8198 _reflns_number_total 10536 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc09115g2.cif _cod_data_source_block mo_NP_354B_0m_a _cod_depositor_comments 'Adding full bibliography for 7125615--7125620.cif.' _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7125620 _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 ; mo_NP_354B_0m_a.res created by SHELXL-2014/7 TITL mo_NP_354B_0m_a.res in P2(1)/n CELL 0.71073 21.5098 12.6239 21.5903 90.000 96.299 90.000 ZERR 4.000 0.0074 0.0043 0.0074 0.000 0.009 0.000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z SFAC C H Cl Cu F N Sb Si UNIT 196 316 8 4 24 20 4 12 OMIT -3 50.5 REM Old TITL mo_NP_354B_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.243, Rweak 0.018, Alpha 0.045, Orientation as input REM Formula found by SHELXT: C49 Cl2 Cu2 F7 N5 Si2 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 TEMP 23.000 WGHT 0.062200 21.165699 FVAR 0.21266 SB1 7 0.534862 0.326876 0.254629 11.00000 0.04073 0.06063 = 0.04552 -0.01560 0.01161 -0.00769 CU1 4 0.709051 0.791963 0.478892 11.00000 0.02015 0.01491 = 0.01625 0.00037 0.00230 -0.00032 SI1 8 0.754595 0.928074 0.535776 11.00000 0.02100 0.01523 = 0.01571 0.00082 0.00375 0.00125 SI3 8 0.768174 1.045918 0.663363 11.00000 0.04287 0.02557 = 0.01779 -0.00544 0.00288 0.00493 SI2 8 0.689925 0.843723 0.637215 11.00000 0.04201 0.02534 = 0.02261 0.00350 0.01408 0.00042 CL06 3 0.422334 -0.056867 0.170442 11.00000 0.11104 0.05857 = 0.07801 0.00088 -0.04574 0.00232 CL1 3 0.476504 0.094401 0.089591 11.00000 0.08731 0.30753 = 0.07132 -0.03976 0.03041 -0.11061 N5 6 0.634158 0.686040 0.372394 11.00000 0.01772 0.01929 = 0.01963 0.00587 -0.00170 -0.00220 N2 6 0.756867 1.054437 0.493752 11.00000 0.02195 0.01658 = 0.01656 0.00140 0.00405 0.00160 N1 6 0.836326 0.959545 0.525447 11.00000 0.01886 0.01514 = 0.02148 0.00316 0.00211 0.00005 N3 6 0.738789 0.944993 0.612122 11.00000 0.03505 0.01660 = 0.01726 -0.00044 0.00700 0.00257 N4 6 0.666726 0.572852 0.442268 11.00000 0.01942 0.01762 = 0.01620 0.00222 0.00141 0.00090 C00D 1 0.818114 1.041414 0.488324 11.00000 0.02273 0.01456 = 0.01970 -0.00210 0.00164 -0.00132 C00E 1 0.668573 0.678232 0.429384 11.00000 0.01602 0.01876 = 0.01572 0.00343 0.00546 0.00199 C00F 1 0.857180 1.105163 0.449055 11.00000 0.01769 0.01913 = 0.02931 0.00505 0.00283 0.00011 C00G 1 0.664481 0.478973 0.541022 11.00000 0.02996 0.01545 = 0.02201 0.00120 0.00640 0.00292 C00H 1 0.627876 0.780493 0.334493 11.00000 0.02330 0.02011 = 0.01645 0.00623 0.00022 -0.00195 C00I 1 0.765174 0.514457 0.500247 11.00000 0.02703 0.01417 = 0.02127 -0.00591 0.00012 0.00187 C00J 1 0.677204 0.805811 0.299607 11.00000 0.02201 0.02420 = 0.01552 -0.00167 -0.00184 -0.00565 C00K 1 0.611691 0.588568 0.351246 11.00000 0.02659 0.02567 = 0.02388 0.00099 -0.00483 -0.00692 AFIX 43 H00K 2 0.587211 0.574984 0.313861 11.00000 -1.20000 AFIX 0 C00L 1 0.699642 0.522034 0.496382 11.00000 0.01968 0.01403 = 0.01650 -0.00129 -0.00148 0.00305 C00M 1 0.708287 1.116660 0.454955 11.00000 0.02380 0.01814 = 0.02392 0.00483 0.00137 0.00449 C00N 1 0.884758 1.198707 0.472012 11.00000 0.02929 0.02200 = 0.04358 0.00027 0.00722 -0.00058 AFIX 43 H00N 2 0.880118 1.220094 0.512468 11.00000 -1.20000 AFIX 0 C00O 1 0.572693 0.838871 0.331654 11.00000 0.02135 0.03237 = 0.02442 0.00774 -0.00112 -0.00009 C00P 1 0.567850 0.927118 0.292463 11.00000 0.02686 0.03179 = 0.03245 0.01476 -0.00235 0.00690 AFIX 43 H00P 2 0.531745 0.968164 0.289596 11.00000 -1.20000 AFIX 0 C00Q 1 0.697194 0.427413 0.591823 11.00000 0.04060 0.02422 = 0.02022 0.00645 0.00846 0.00351 AFIX 43 H00Q 2 0.675315 0.397117 0.622176 11.00000 -1.20000 AFIX 0 C00R 1 0.669599 0.894949 0.261418 11.00000 0.03114 0.03132 = 0.01904 0.00659 0.00367 -0.00691 AFIX 43 H00R 2 0.701452 0.914569 0.237901 11.00000 -1.20000 AFIX 0 C00S 1 0.802186 0.558536 0.449942 11.00000 0.02099 0.01891 = 0.03086 0.00129 0.00763 0.00286 AFIX 13 H00S 2 0.785422 0.628931 0.438593 11.00000 -1.20000 AFIX 0 C00T 1 0.631914 0.517250 0.394912 11.00000 0.02761 0.02035 = 0.02202 -0.00031 0.00001 -0.00417 AFIX 43 H00T 2 0.624157 0.444763 0.393729 11.00000 -1.20000 AFIX 0 C00U 1 0.897784 0.905021 0.537802 11.00000 0.02253 0.01848 = 0.02947 0.00269 0.00126 0.00270 C00V 1 0.761547 0.420960 0.597442 11.00000 0.04144 0.02393 = 0.02101 0.00153 -0.00683 0.00841 AFIX 43 H00V 2 0.782633 0.387223 0.631846 11.00000 -1.20000 AFIX 0 C00W 1 0.737044 0.741824 0.303574 11.00000 0.02319 0.02709 = 0.02266 -0.00157 0.00436 -0.00206 AFIX 13 H00W 2 0.730509 0.677070 0.327044 11.00000 -1.20000 AFIX 0 C00X 1 0.865658 1.072851 0.388981 11.00000 0.02378 0.03286 = 0.02680 0.00372 -0.00149 -0.00315 AFIX 43 H00X 2 0.848409 1.009314 0.373548 11.00000 -1.20000 AFIX 0 C00Y 1 0.615601 0.954464 0.257969 11.00000 0.03798 0.02693 = 0.02511 0.01346 -0.00381 -0.00484 AFIX 43 H00Y 2 0.611380 1.013568 0.232137 11.00000 -1.20000 AFIX 0 C00Z 1 0.795079 0.464059 0.552528 11.00000 0.02310 0.02329 = 0.02963 -0.00335 -0.00546 0.00738 AFIX 43 H00Z 2 0.838486 0.459259 0.557366 11.00000 -1.20000 AFIX 0 C010 1 0.888074 0.819951 0.586143 11.00000 0.03127 0.03265 = 0.03437 0.01256 0.00413 0.00842 AFIX 137 H01A 2 0.875242 0.852733 0.622796 11.00000 -1.50000 H01B 2 0.926536 0.782312 0.596832 11.00000 -1.50000 H01C 2 0.856341 0.771352 0.569177 11.00000 -1.50000 AFIX 0 C011 1 0.727633 1.231390 0.446561 11.00000 0.04107 0.02022 = 0.03772 0.00543 -0.00206 0.00310 AFIX 137 H01D 2 0.740471 1.262186 0.486581 11.00000 -1.50000 H01E 2 0.692854 1.270481 0.426373 11.00000 -1.50000 H01F 2 0.761768 1.233810 0.421439 11.00000 -1.50000 AFIX 0 C012 1 0.915217 0.852182 0.478662 11.00000 0.02559 0.02604 = 0.03571 -0.00170 0.00643 0.00269 AFIX 137 H01G 2 0.880803 0.809839 0.460661 11.00000 -1.50000 H01H 2 0.951196 0.807877 0.488649 11.00000 -1.50000 H01I 2 0.924638 0.905532 0.449411 11.00000 -1.50000 AFIX 0 C013 1 0.899842 1.135307 0.351991 11.00000 0.02921 0.05134 = 0.02996 0.01535 0.00580 0.00056 AFIX 43 H013 2 0.905040 1.114008 0.311646 11.00000 -1.20000 AFIX 0 C014 1 0.650834 1.113986 0.491073 11.00000 0.03112 0.03986 = 0.04666 0.01568 0.01182 0.01724 AFIX 137 H01J 2 0.639593 1.041748 0.498160 11.00000 -1.50000 H01K 2 0.616549 1.149244 0.467339 11.00000 -1.50000 H01L 2 0.660364 1.149291 0.530350 11.00000 -1.50000 AFIX 0 C015 1 0.692555 1.063048 0.392182 11.00000 0.03225 0.02732 = 0.02816 0.00428 -0.00629 0.00193 AFIX 137 H42 2 0.728977 1.062086 0.370164 11.00000 -1.50000 H01N 2 0.659674 1.101461 0.368279 11.00000 -1.50000 H01O 2 0.679075 0.991726 0.398441 11.00000 -1.50000 AFIX 0 C016 1 0.593329 0.484161 0.535954 11.00000 0.02933 0.02853 = 0.03047 0.00928 0.01106 0.00276 AFIX 13 H016 2 0.579235 0.533788 0.502420 11.00000 -1.20000 AFIX 0 C017 1 0.790598 0.803442 0.339487 11.00000 0.02706 0.04428 = 0.02815 -0.00803 0.00276 -0.00209 AFIX 137 H01P 2 0.797895 0.867574 0.317508 11.00000 -1.50000 H01Q 2 0.827821 0.760913 0.343244 11.00000 -1.50000 H01R 2 0.779709 0.820530 0.380261 11.00000 -1.50000 AFIX 0 C018 1 0.817244 1.145596 0.627468 11.00000 0.05215 0.02403 = 0.02807 -0.01032 0.00227 -0.00029 AFIX 137 H01S 2 0.852586 1.110906 0.612869 11.00000 -1.50000 H01T 2 0.831572 1.197975 0.657979 11.00000 -1.50000 H01U 2 0.792836 1.179220 0.593077 11.00000 -1.50000 AFIX 0 C019 1 0.926135 1.229115 0.375147 11.00000 0.02476 0.03954 = 0.05853 0.02869 0.01111 0.00354 AFIX 43 H019 2 0.948618 1.271194 0.350139 11.00000 -1.20000 AFIX 0 C01A 1 0.919208 1.260534 0.434997 11.00000 0.02932 0.01655 = 0.07174 0.00888 0.01095 -0.00104 AFIX 43 H01V 2 0.937577 1.323106 0.450646 11.00000 -1.20000 AFIX 0 C01B 1 0.793853 0.489174 0.391053 11.00000 0.03590 0.03355 = 0.02868 -0.00382 0.01300 0.00053 AFIX 137 H01W 2 0.810147 0.419625 0.400773 11.00000 -1.50000 H29 2 0.816004 0.520391 0.359374 11.00000 -1.50000 H14 2 0.750207 0.484212 0.376252 11.00000 -1.50000 AFIX 0 F5 5 0.571652 0.203554 0.233901 11.00000 0.07838 0.03170 = 0.22103 -0.03111 -0.04076 0.01555 C01D 1 0.948592 0.981761 0.564256 11.00000 0.02801 0.03045 = 0.04378 -0.00323 -0.00892 0.00111 AFIX 137 H28 2 0.952373 1.038072 0.535022 11.00000 -1.50000 H13 2 0.987715 0.944832 0.571676 11.00000 -1.50000 H41 2 0.937695 1.010723 0.602737 11.00000 -1.50000 AFIX 0 C01E 1 0.519004 0.807703 0.367627 11.00000 0.02514 0.04673 = 0.05489 0.02867 0.01162 0.00818 AFIX 13 H27 2 0.533793 0.750525 0.396228 11.00000 -1.20000 AFIX 0 C01F 1 0.871475 0.570753 0.470182 11.00000 0.02428 0.02533 = 0.05801 -0.00421 0.00958 -0.00011 AFIX 137 H26 2 0.877356 0.611580 0.507883 11.00000 -1.50000 H12 2 0.890966 0.606350 0.438088 11.00000 -1.50000 H40 2 0.890028 0.502075 0.477406 11.00000 -1.50000 AFIX 0 C01G 1 0.569846 0.524561 0.595758 11.00000 0.03995 0.04163 = 0.04689 0.00544 0.02393 0.00583 AFIX 137 H25 2 0.582192 0.476185 0.629163 11.00000 -1.50000 H11 2 0.525062 0.529844 0.589943 11.00000 -1.50000 H39 2 0.587501 0.593087 0.605816 11.00000 -1.50000 AFIX 0 C01H 1 0.565378 0.375560 0.518257 11.00000 0.03449 0.04034 = 0.04497 0.00814 0.00853 -0.00330 AFIX 137 H24 2 0.577329 0.354675 0.478480 11.00000 -1.50000 H10 2 0.520608 0.379315 0.515981 11.00000 -1.50000 H38 2 0.580641 0.324486 0.549197 11.00000 -1.50000 AFIX 0 C01I 1 0.702677 1.125733 0.689908 11.00000 0.06282 0.04670 = 0.04856 -0.02014 0.01671 0.00889 AFIX 137 H23 2 0.673835 1.144742 0.654540 11.00000 -1.50000 H9 2 0.719247 1.188818 0.710356 11.00000 -1.50000 H37 2 0.681368 1.084563 0.718439 11.00000 -1.50000 AFIX 0 C01J 1 0.754682 0.709095 0.239773 11.00000 0.03339 0.06448 = 0.03143 -0.01996 0.00167 0.00382 AFIX 137 H22 2 0.720798 0.670113 0.217858 11.00000 -1.50000 H8 2 0.791405 0.665383 0.244961 11.00000 -1.50000 H36 2 0.762944 0.771192 0.216348 11.00000 -1.50000 AFIX 0 C01K 1 0.730319 0.713426 0.636227 11.00000 0.05479 0.02777 = 0.03214 0.00876 0.00834 -0.00393 AFIX 137 H21 2 0.736780 0.695672 0.594173 11.00000 -1.50000 H7 2 0.705029 0.659916 0.652723 11.00000 -1.50000 H35 2 0.769979 0.717494 0.661274 11.00000 -1.50000 AFIX 0 F2 5 0.500215 0.459395 0.271061 11.00000 0.07637 0.16258 = 0.23417 -0.14124 0.00175 0.02433 F3 5 0.604250 0.403771 0.245436 11.00000 0.18564 0.07199 = 0.30214 -0.08650 0.19005 -0.06346 C01N 1 0.612817 0.840063 0.587449 11.00000 0.03626 0.04436 = 0.05067 0.01176 0.01684 -0.00228 AFIX 137 H20 2 0.596855 0.910798 0.581619 11.00000 -1.50000 H6 2 0.583759 0.797935 0.607559 11.00000 -1.50000 H34 2 0.618364 0.809583 0.547690 11.00000 -1.50000 AFIX 0 C01O 1 0.818867 0.988483 0.731103 11.00000 0.06819 0.05456 = 0.02471 0.00073 -0.00478 0.00208 AFIX 137 H19 2 0.794572 0.941112 0.753569 11.00000 -1.50000 H5 2 0.835146 1.044549 0.758231 11.00000 -1.50000 H33 2 0.852883 0.950332 0.716251 11.00000 -1.50000 AFIX 0 C01P 1 0.671900 0.863691 0.719319 11.00000 0.09661 0.04867 = 0.03816 -0.00055 0.04103 -0.01269 AFIX 137 H18 2 0.710181 0.873157 0.746074 11.00000 -1.50000 H4 2 0.650173 0.802774 0.732613 11.00000 -1.50000 H32 2 0.646104 0.925380 0.721358 11.00000 -1.50000 AFIX 0 C01Q 1 0.465167 0.762653 0.321634 11.00000 0.03748 0.11558 = 0.08766 0.05388 -0.00675 -0.02425 AFIX 137 H17 2 0.451390 0.815748 0.291367 11.00000 -1.50000 H3 2 0.430949 0.742506 0.344164 11.00000 -1.50000 H31 2 0.479786 0.701778 0.300859 11.00000 -1.50000 AFIX 0 C01R 1 0.453601 0.069302 0.161526 11.00000 0.06929 0.06952 = 0.04244 -0.00734 -0.01100 0.00347 AFIX 23 H16 2 0.422564 0.121554 0.169984 11.00000 -1.20000 H2 2 0.489430 0.078370 0.192489 11.00000 -1.20000 AFIX 0 F1 5 0.560530 0.317914 0.336764 11.00000 0.42595 0.11841 = 0.07674 0.00775 -0.07955 -0.13471 C01T 1 0.498601 0.897397 0.406110 11.00000 0.11211 0.06672 = 0.13692 0.02520 0.10277 0.02534 AFIX 137 H15 2 0.533124 0.920071 0.435035 11.00000 -1.50000 H1 2 0.464983 0.874242 0.428618 11.00000 -1.50000 H30 2 0.484624 0.955344 0.379333 11.00000 -1.50000 AFIX 0 F6 5 0.464908 0.256301 0.263728 11.00000 0.20104 0.34398 = 0.32989 -0.25685 0.18216 -0.22398 F4 5 0.507354 0.339709 0.174049 11.00000 0.49943 0.14782 = 0.09257 -0.04889 -0.11451 0.17778 HKLF 4 REM mo_NP_354B_0m_a.res in P2(1)/n REM R1 = 0.0531 for 8198 Fo > 4sig(Fo) and 0.0745 for all 10536 data REM 624 parameters refined using 0 restraints END WGHT 0.0620 21.2192 REM Highest difference peak 1.180, deepest hole -1.616, 1-sigma level 0.138 Q1 1 0.4574 -0.0592 0.1442 11.00000 0.05 1.18 Q2 1 0.4608 0.1251 0.0912 11.00000 0.05 1.07 Q3 1 0.4625 0.3015 0.2141 11.00000 0.05 1.04 Q4 1 0.4998 0.1841 0.2854 11.00000 0.05 0.98 Q5 1 0.5378 0.2642 0.2642 11.00000 0.05 0.93 Q6 1 0.5068 0.3045 0.2271 11.00000 0.05 0.88 Q7 1 0.5002 0.0346 0.1093 11.00000 0.05 0.88 Q8 1 0.4823 0.0145 0.0936 11.00000 0.05 0.86 Q9 1 0.4560 0.8384 0.3441 11.00000 0.05 0.75 Q10 1 0.6096 0.2961 0.3106 11.00000 0.05 0.75 Q11 1 0.5012 0.4813 0.2619 11.00000 0.05 0.72 Q12 1 0.5450 0.3276 0.3410 11.00000 0.05 0.72 Q13 1 0.5013 0.3857 0.3099 11.00000 0.05 0.72 Q14 1 0.4184 -0.0231 0.1813 11.00000 0.05 0.55 Q15 1 0.3966 -0.0716 0.1666 11.00000 0.05 0.51 Q16 1 0.5402 0.3483 0.1721 11.00000 0.05 0.48 Q17 1 0.5163 0.8554 0.3886 11.00000 0.05 0.46 Q18 1 0.6204 0.4083 0.2585 11.00000 0.05 0.44 Q19 1 0.4584 0.7405 0.3239 11.00000 0.05 0.44 Q20 1 0.5564 0.4334 0.2392 11.00000 0.05 0.41 ; _shelx_res_checksum 5853 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 Sb1 Sb 0.53486(2) 0.32688(3) 0.25463(2) 0.04845(14) Uani 1 1 d . . Cu1 Cu 0.70905(2) 0.79196(4) 0.47889(2) 0.01708(13) Uani 1 1 d . . Si1 Si 0.75459(5) 0.92807(9) 0.53578(5) 0.0172(2) Uani 1 1 d . . Si3 Si 0.76817(6) 1.04592(10) 0.66336(5) 0.0288(3) Uani 1 1 d . . Si2 Si 0.68993(6) 0.84372(10) 0.63721(6) 0.0292(3) Uani 1 1 d . . Cl06 Cl 0.42233(11) -0.05687(15) 0.17044(9) 0.0867(7) Uani 1 1 d . . Cl1 Cl 0.47650(12) 0.0944(3) 0.08959(11) 0.1538(16) Uani 1 1 d . . N5 N 0.63416(15) 0.6860(3) 0.37239(15) 0.0192(7) Uani 1 1 d . . N2 N 0.75687(15) 1.0544(3) 0.49375(15) 0.0182(7) Uani 1 1 d . . N1 N 0.83633(15) 0.9595(3) 0.52545(15) 0.0185(7) Uani 1 1 d . . N3 N 0.73879(17) 0.9450(3) 0.61212(15) 0.0227(8) Uani 1 1 d . . N4 N 0.66673(15) 0.5729(3) 0.44227(15) 0.0178(7) Uani 1 1 d . . C00D C 0.81811(19) 1.0414(3) 0.48832(18) 0.0190(8) Uani 1 1 d . . C00E C 0.66857(18) 0.6782(3) 0.42938(18) 0.0166(8) Uani 1 1 d . . C00F C 0.85718(19) 1.1052(3) 0.4491(2) 0.0220(9) Uani 1 1 d . . C00G C 0.6645(2) 0.4790(3) 0.54102(19) 0.0222(9) Uani 1 1 d . . C00H C 0.62788(19) 0.7805(3) 0.33449(18) 0.0201(9) Uani 1 1 d . . C00I C 0.7652(2) 0.5145(3) 0.50025(19) 0.0210(9) Uani 1 1 d . . C00J C 0.67720(19) 0.8058(3) 0.29961(18) 0.0209(9) Uani 1 1 d . . C00K C 0.6117(2) 0.5886(3) 0.3512(2) 0.0259(10) Uani 1 1 d . . H00K H 0.5872 0.5750 0.3139 0.031 Uiso 1 1 calc R U C00L C 0.69964(18) 0.5220(3) 0.49638(18) 0.0170(8) Uani 1 1 d . . C00M C 0.70829(19) 1.1167(3) 0.45495(19) 0.0220(9) Uani 1 1 d . . C00N C 0.8848(2) 1.1987(4) 0.4720(2) 0.0314(11) Uani 1 1 d . . H00N H 0.8801 1.2201 0.5125 0.038 Uiso 1 1 calc R U C00O C 0.5727(2) 0.8389(4) 0.3317(2) 0.0263(10) Uani 1 1 d . . C00P C 0.5679(2) 0.9271(4) 0.2925(2) 0.0308(11) Uani 1 1 d . . H00P H 0.5317 0.9682 0.2896 0.037 Uiso 1 1 calc R U C00Q C 0.6972(2) 0.4274(4) 0.5918(2) 0.0280(10) Uani 1 1 d . . H00Q H 0.6753 0.3971 0.6222 0.034 Uiso 1 1 calc R U C00R C 0.6696(2) 0.8949(4) 0.2614(2) 0.0271(10) Uani 1 1 d . . H00R H 0.7015 0.9146 0.2379 0.033 Uiso 1 1 calc R U C00S C 0.80219(19) 0.5585(3) 0.4499(2) 0.0232(9) Uani 1 1 d . . H00S H 0.7854 0.6289 0.4386 0.028 Uiso 1 1 calc R U C00T C 0.6319(2) 0.5172(3) 0.39491(19) 0.0235(9) Uani 1 1 d . . H00T H 0.6242 0.4448 0.3937 0.028 Uiso 1 1 calc R U C00U C 0.89778(19) 0.9050(3) 0.5378(2) 0.0236(9) Uani 1 1 d . . C00V C 0.7615(2) 0.4210(4) 0.5974(2) 0.0296(10) Uani 1 1 d . . H00V H 0.7826 0.3872 0.6318 0.035 Uiso 1 1 calc R U C00W C 0.73704(19) 0.7418(4) 0.30357(19) 0.0242(9) Uani 1 1 d . . H00W H 0.7305 0.6771 0.3270 0.029 Uiso 1 1 calc R U C00X C 0.8657(2) 1.0729(4) 0.3890(2) 0.0281(10) Uani 1 1 d . . H00X H 0.8484 1.0093 0.3735 0.034 Uiso 1 1 calc R U C00Y C 0.6156(2) 0.9545(4) 0.2580(2) 0.0305(11) Uani 1 1 d . . H00Y H 0.6114 1.0136 0.2321 0.037 Uiso 1 1 calc R U C00Z C 0.7951(2) 0.4641(3) 0.5525(2) 0.0260(10) Uani 1 1 d . . H00Z H 0.8385 0.4593 0.5574 0.031 Uiso 1 1 calc R U C010 C 0.8881(2) 0.8200(4) 0.5861(2) 0.0327(11) Uani 1 1 d . . H01A H 0.8752 0.8527 0.6228 0.049 Uiso 1 1 calc R U H01B H 0.9265 0.7823 0.5968 0.049 Uiso 1 1 calc R U H01C H 0.8563 0.7714 0.5692 0.049 Uiso 1 1 calc R U C011 C 0.7276(2) 1.2314(4) 0.4466(2) 0.0335(11) Uani 1 1 d . . H01D H 0.7405 1.2622 0.4866 0.050 Uiso 1 1 calc R U H01E H 0.6929 1.2705 0.4264 0.050 Uiso 1 1 calc R U H01F H 0.7618 1.2338 0.4214 0.050 Uiso 1 1 calc R U C012 C 0.9152(2) 0.8522(4) 0.4787(2) 0.0289(10) Uani 1 1 d . . H01G H 0.8808 0.8098 0.4607 0.043 Uiso 1 1 calc R U H01H H 0.9512 0.8079 0.4886 0.043 Uiso 1 1 calc R U H01I H 0.9246 0.9055 0.4494 0.043 Uiso 1 1 calc R U C013 C 0.8998(2) 1.1353(4) 0.3520(2) 0.0366(12) Uani 1 1 d . . H013 H 0.9050 1.1140 0.3116 0.044 Uiso 1 1 calc R U C014 C 0.6508(2) 1.1140(4) 0.4911(2) 0.0387(12) Uani 1 1 d . . H01J H 0.6396 1.0417 0.4982 0.058 Uiso 1 1 calc R U H01K H 0.6165 1.1492 0.4673 0.058 Uiso 1 1 calc R U H01L H 0.6604 1.1493 0.5303 0.058 Uiso 1 1 calc R U C015 C 0.6926(2) 1.0630(4) 0.3922(2) 0.0300(10) Uani 1 1 d . . H42 H 0.7290 1.0621 0.3702 0.045 Uiso 1 1 calc R U H01N H 0.6597 1.1015 0.3683 0.045 Uiso 1 1 calc R U H01O H 0.6791 0.9917 0.3984 0.045 Uiso 1 1 calc R U C016 C 0.5933(2) 0.4842(4) 0.5360(2) 0.0289(10) Uani 1 1 d . . H016 H 0.5792 0.5338 0.5024 0.035 Uiso 1 1 calc R U C017 C 0.7906(2) 0.8034(4) 0.3395(2) 0.0332(11) Uani 1 1 d . . H01P H 0.7979 0.8676 0.3175 0.050 Uiso 1 1 calc R U H01Q H 0.8278 0.7609 0.3432 0.050 Uiso 1 1 calc R U H01R H 0.7797 0.8205 0.3803 0.050 Uiso 1 1 calc R U C018 C 0.8172(2) 1.1456(4) 0.6275(2) 0.0349(11) Uani 1 1 d . . H01S H 0.8526 1.1109 0.6129 0.052 Uiso 1 1 calc R U H01T H 0.8316 1.1980 0.6580 0.052 Uiso 1 1 calc R U H01U H 0.7928 1.1792 0.5931 0.052 Uiso 1 1 calc R U C019 C 0.9261(2) 1.2291(4) 0.3751(3) 0.0405(13) Uani 1 1 d . . H019 H 0.9486 1.2712 0.3501 0.049 Uiso 1 1 calc R U C01A C 0.9192(2) 1.2605(4) 0.4350(3) 0.0388(12) Uani 1 1 d . . H01V H 0.9376 1.3231 0.4506 0.047 Uiso 1 1 calc R U C01B C 0.7939(2) 0.4892(4) 0.3911(2) 0.0320(11) Uani 1 1 d . . H01W H 0.8101 0.4196 0.4008 0.048 Uiso 1 1 calc R U H29 H 0.8160 0.5204 0.3594 0.048 Uiso 1 1 calc R U H14 H 0.7502 0.4842 0.3763 0.048 Uiso 1 1 calc R U F5 F 0.5717(2) 0.2036(3) 0.2339(3) 0.115(2) Uani 1 1 d . . C01D C 0.9486(2) 0.9818(4) 0.5643(2) 0.0350(11) Uani 1 1 d . . H28 H 0.9524 1.0381 0.5350 0.053 Uiso 1 1 calc R U H13 H 0.9877 0.9448 0.5717 0.053 Uiso 1 1 calc R U H41 H 0.9377 1.0107 0.6027 0.053 Uiso 1 1 calc R U C01E C 0.5190(2) 0.8077(4) 0.3676(3) 0.0417(13) Uani 1 1 d . . H27 H 0.5338 0.7505 0.3962 0.050 Uiso 1 1 calc R U C01F C 0.8715(2) 0.5708(4) 0.4702(3) 0.0355(11) Uani 1 1 d . . H26 H 0.8774 0.6116 0.5079 0.053 Uiso 1 1 calc R U H12 H 0.8910 0.6064 0.4381 0.053 Uiso 1 1 calc R U H40 H 0.8900 0.5021 0.4774 0.053 Uiso 1 1 calc R U C01G C 0.5698(2) 0.5246(4) 0.5958(2) 0.0414(13) Uani 1 1 d . . H25 H 0.5822 0.4762 0.6292 0.062 Uiso 1 1 calc R U H11 H 0.5251 0.5298 0.5899 0.062 Uiso 1 1 calc R U H39 H 0.5875 0.5931 0.6058 0.062 Uiso 1 1 calc R U C01H C 0.5654(2) 0.3756(4) 0.5183(2) 0.0396(12) Uani 1 1 d . . H24 H 0.5773 0.3547 0.4785 0.059 Uiso 1 1 calc R U H10 H 0.5206 0.3793 0.5160 0.059 Uiso 1 1 calc R U H38 H 0.5806 0.3245 0.5492 0.059 Uiso 1 1 calc R U C01I C 0.7027(3) 1.1257(5) 0.6899(3) 0.0519(15) Uani 1 1 d . . H23 H 0.6738 1.1447 0.6545 0.078 Uiso 1 1 calc R U H9 H 0.7192 1.1888 0.7104 0.078 Uiso 1 1 calc R U H37 H 0.6814 1.0846 0.7184 0.078 Uiso 1 1 calc R U C01J C 0.7547(2) 0.7091(5) 0.2398(2) 0.0432(13) Uani 1 1 d . . H22 H 0.7208 0.6701 0.2179 0.065 Uiso 1 1 calc R U H8 H 0.7914 0.6654 0.2450 0.065 Uiso 1 1 calc R U H36 H 0.7629 0.7712 0.2163 0.065 Uiso 1 1 calc R U C01K C 0.7303(3) 0.7134(4) 0.6362(2) 0.0380(12) Uani 1 1 d . . H21 H 0.7368 0.6957 0.5942 0.057 Uiso 1 1 calc R U H7 H 0.7050 0.6599 0.6527 0.057 Uiso 1 1 calc R U H35 H 0.7700 0.7175 0.6613 0.057 Uiso 1 1 calc R U F2 F 0.5002(2) 0.4594(5) 0.2711(4) 0.159(3) Uani 1 1 d . . F3 F 0.6043(3) 0.4038(4) 0.2454(4) 0.175(4) Uani 1 1 d . . C01N C 0.6128(2) 0.8401(4) 0.5874(3) 0.0429(13) Uani 1 1 d . . H20 H 0.5969 0.9108 0.5816 0.064 Uiso 1 1 calc R U H6 H 0.5838 0.7979 0.6076 0.064 Uiso 1 1 calc R U H34 H 0.6184 0.8096 0.5477 0.064 Uiso 1 1 calc R U C01O C 0.8189(3) 0.9885(5) 0.7311(2) 0.0499(15) Uani 1 1 d . . H19 H 0.7946 0.9411 0.7536 0.075 Uiso 1 1 calc R U H5 H 0.8351 1.0445 0.7582 0.075 Uiso 1 1 calc R U H33 H 0.8529 0.9503 0.7163 0.075 Uiso 1 1 calc R U C01P C 0.6719(3) 0.8637(5) 0.7193(3) 0.0587(18) Uani 1 1 d . . H18 H 0.7102 0.8732 0.7461 0.088 Uiso 1 1 calc R U H4 H 0.6502 0.8028 0.7326 0.088 Uiso 1 1 calc R U H32 H 0.6461 0.9254 0.7214 0.088 Uiso 1 1 calc R U C01Q C 0.4652(3) 0.7627(7) 0.3216(4) 0.081(3) Uani 1 1 d . . H17 H 0.4514 0.8157 0.2914 0.122 Uiso 1 1 calc R U H3 H 0.4309 0.7425 0.3442 0.122 Uiso 1 1 calc R U H31 H 0.4798 0.7018 0.3009 0.122 Uiso 1 1 calc R U C01R C 0.4536(3) 0.0693(6) 0.1615(3) 0.0617(17) Uani 1 1 d . . H16 H 0.4226 0.1216 0.1700 0.074 Uiso 1 1 calc R U H2 H 0.4894 0.0784 0.1925 0.074 Uiso 1 1 calc R U F1 F 0.5605(5) 0.3179(5) 0.3368(3) 0.215(5) Uani 1 1 d . . C01T C 0.4986(4) 0.8974(6) 0.4061(4) 0.099(3) Uani 1 1 d . . H15 H 0.5331 0.9201 0.4350 0.148 Uiso 1 1 calc R U H1 H 0.4650 0.8742 0.4286 0.148 Uiso 1 1 calc R U H30 H 0.4846 0.9553 0.3793 0.148 Uiso 1 1 calc R U F6 F 0.4649(4) 0.2563(9) 0.2637(5) 0.280(7) Uani 1 1 d . . F4 F 0.5074(6) 0.3397(6) 0.1740(3) 0.257(7) Uani 1 1 d . . 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 0.0407(2) 0.0606(3) 0.0455(2) -0.01560(18) 0.01161(17) -0.00769(18) Cu1 0.0201(3) 0.0149(2) 0.0162(2) 0.00037(19) 0.00230(19) -0.00032(19) Si1 0.0210(6) 0.0152(5) 0.0157(5) 0.0008(4) 0.0037(4) 0.0012(4) Si3 0.0429(8) 0.0256(7) 0.0178(6) -0.0054(5) 0.0029(5) 0.0049(6) Si2 0.0420(8) 0.0253(7) 0.0226(6) 0.0035(5) 0.0141(5) 0.0004(6) Cl06 0.1110(16) 0.0586(11) 0.0780(12) 0.0009(9) -0.0457(11) 0.0023(10) Cl1 0.0873(16) 0.308(5) 0.0713(14) -0.040(2) 0.0304(12) -0.111(2) N5 0.0177(17) 0.0193(18) 0.0196(17) 0.0059(14) -0.0017(13) -0.0022(14) N2 0.0220(18) 0.0166(17) 0.0166(16) 0.0014(13) 0.0040(13) 0.0016(14) N1 0.0189(17) 0.0151(17) 0.0215(17) 0.0032(14) 0.0021(14) 0.0000(14) N3 0.035(2) 0.0166(18) 0.0173(17) -0.0004(14) 0.0070(15) 0.0026(15) N4 0.0194(17) 0.0176(17) 0.0162(16) 0.0022(13) 0.0014(13) 0.0009(14) C00D 0.023(2) 0.015(2) 0.020(2) -0.0021(16) 0.0016(16) -0.0013(16) C00E 0.0160(19) 0.019(2) 0.0157(19) 0.0034(16) 0.0055(15) 0.0020(16) C00F 0.018(2) 0.019(2) 0.029(2) 0.0051(18) 0.0028(17) 0.0001(17) C00G 0.030(2) 0.015(2) 0.022(2) 0.0012(16) 0.0064(18) 0.0029(17) C00H 0.023(2) 0.020(2) 0.016(2) 0.0062(16) 0.0002(16) -0.0020(17) C00I 0.027(2) 0.014(2) 0.021(2) -0.0059(16) 0.0001(17) 0.0019(17) C00J 0.022(2) 0.024(2) 0.016(2) -0.0017(16) -0.0018(16) -0.0056(17) C00K 0.027(2) 0.026(2) 0.024(2) 0.0010(18) -0.0048(18) -0.0069(18) C00L 0.020(2) 0.014(2) 0.0165(19) -0.0013(15) -0.0015(15) 0.0030(16) C00M 0.024(2) 0.018(2) 0.024(2) 0.0048(17) 0.0014(17) 0.0045(17) C00N 0.029(2) 0.022(2) 0.044(3) 0.000(2) 0.007(2) -0.0006(19) C00O 0.021(2) 0.032(3) 0.024(2) 0.0077(19) -0.0011(17) -0.0001(19) C00P 0.027(2) 0.032(3) 0.032(3) 0.015(2) -0.0023(19) 0.007(2) C00Q 0.041(3) 0.024(2) 0.020(2) 0.0065(18) 0.0085(19) 0.004(2) C00R 0.031(2) 0.031(3) 0.019(2) 0.0066(18) 0.0037(18) -0.007(2) C00S 0.021(2) 0.019(2) 0.031(2) 0.0013(18) 0.0076(18) 0.0029(17) C00T 0.028(2) 0.020(2) 0.022(2) -0.0003(17) 0.0000(18) -0.0042(18) C00U 0.023(2) 0.018(2) 0.029(2) 0.0027(18) 0.0013(18) 0.0027(17) C00V 0.041(3) 0.024(2) 0.021(2) 0.0015(18) -0.0068(19) 0.008(2) C00W 0.023(2) 0.027(2) 0.023(2) -0.0016(18) 0.0044(17) -0.0021(18) C00X 0.024(2) 0.033(3) 0.027(2) 0.0037(19) -0.0015(18) -0.0031(19) C00Y 0.038(3) 0.027(2) 0.025(2) 0.0135(19) -0.004(2) -0.005(2) C00Z 0.023(2) 0.023(2) 0.030(2) -0.0033(19) -0.0055(18) 0.0074(18) C010 0.031(3) 0.033(3) 0.034(3) 0.013(2) 0.004(2) 0.008(2) C011 0.041(3) 0.020(2) 0.038(3) 0.005(2) -0.002(2) 0.003(2) C012 0.026(2) 0.026(2) 0.036(3) -0.002(2) 0.0064(19) 0.0027(19) C013 0.029(3) 0.051(3) 0.030(3) 0.015(2) 0.006(2) 0.001(2) C014 0.031(3) 0.040(3) 0.047(3) 0.016(2) 0.012(2) 0.017(2) C015 0.032(3) 0.027(2) 0.028(2) 0.0043(19) -0.0063(19) 0.002(2) C016 0.029(2) 0.029(2) 0.030(2) 0.009(2) 0.0111(19) 0.0028(19) C017 0.027(2) 0.044(3) 0.028(2) -0.008(2) 0.0028(19) -0.002(2) C018 0.052(3) 0.024(2) 0.028(2) -0.010(2) 0.002(2) 0.000(2) C019 0.025(2) 0.040(3) 0.059(4) 0.029(3) 0.011(2) 0.004(2) C01A 0.029(3) 0.017(2) 0.072(4) 0.009(2) 0.011(2) -0.001(2) C01B 0.036(3) 0.034(3) 0.029(2) -0.004(2) 0.013(2) 0.001(2) F5 0.078(3) 0.032(2) 0.221(6) -0.031(3) -0.041(3) 0.016(2) C01D 0.028(3) 0.030(3) 0.044(3) -0.003(2) -0.009(2) 0.001(2) C01E 0.025(2) 0.047(3) 0.055(3) 0.029(3) 0.012(2) 0.008(2) C01F 0.024(2) 0.025(3) 0.058(3) -0.004(2) 0.010(2) -0.0001(19) C01G 0.040(3) 0.042(3) 0.047(3) 0.005(2) 0.024(2) 0.006(2) C01H 0.034(3) 0.040(3) 0.045(3) 0.008(2) 0.009(2) -0.003(2) C01I 0.063(4) 0.047(3) 0.049(3) -0.020(3) 0.017(3) 0.009(3) C01J 0.033(3) 0.064(4) 0.031(3) -0.020(3) 0.002(2) 0.004(3) C01K 0.055(3) 0.028(3) 0.032(3) 0.009(2) 0.008(2) -0.004(2) F2 0.076(3) 0.163(6) 0.234(7) -0.141(6) 0.002(4) 0.024(3) F3 0.186(6) 0.072(3) 0.302(9) -0.087(4) 0.190(6) -0.063(4) C01N 0.036(3) 0.044(3) 0.051(3) 0.012(3) 0.017(2) -0.002(2) C01O 0.068(4) 0.055(4) 0.025(3) 0.001(2) -0.005(3) 0.002(3) C01P 0.097(5) 0.049(4) 0.038(3) -0.001(3) 0.041(3) -0.013(3) C01Q 0.037(3) 0.116(7) 0.088(5) 0.054(5) -0.007(3) -0.024(4) C01R 0.069(4) 0.070(4) 0.042(3) -0.007(3) -0.011(3) 0.003(4) F1 0.426(14) 0.118(5) 0.077(4) 0.008(3) -0.080(6) -0.135(7) C01T 0.112(7) 0.067(5) 0.137(8) 0.025(5) 0.103(6) 0.025(5) F6 0.201(8) 0.344(12) 0.330(12) -0.257(11) 0.182(8) -0.224(9) F4 0.499(17) 0.148(6) 0.093(4) -0.049(4) -0.115(7) 0.178(9) 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' Cl Cl 0.1484 0.1585 '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' Si Si 0.0817 0.0704 '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 F6 Sb1 F4 87.7(6) F6 Sb1 F1 91.8(5) F4 Sb1 F1 177.7(4) F6 Sb1 F3 177.6(4) F4 Sb1 F3 91.9(5) F1 Sb1 F3 88.5(4) F6 Sb1 F5 89.7(4) F4 Sb1 F5 86.8(3) F1 Sb1 F5 95.4(4) F3 Sb1 F5 92.6(2) F6 Sb1 F2 93.9(4) F4 Sb1 F2 90.4(3) F1 Sb1 F2 87.4(4) F3 Sb1 F2 83.8(3) F5 Sb1 F2 175.4(3) C00E Cu1 Si1 178.55(12) N3 Si1 N2 112.41(16) N3 Si1 N1 112.25(17) N2 Si1 N1 71.05(15) N3 Si1 Cu1 119.33(13) N2 Si1 Cu1 115.02(12) N1 Si1 Cu1 117.33(12) N3 Si1 C00D 122.43(16) N2 Si1 C00D 35.87(15) N1 Si1 C00D 35.70(14) Cu1 Si1 C00D 118.22(11) N3 Si3 C018 114.09(19) N3 Si3 C01O 110.4(2) C018 Si3 C01O 106.2(3) N3 Si3 C01I 110.6(2) C018 Si3 C01I 104.1(3) C01O Si3 C01I 111.3(3) N3 Si2 C01K 109.9(2) N3 Si2 C01P 112.5(2) C01K Si2 C01P 106.0(3) N3 Si2 C01N 111.0(2) C01K Si2 C01N 110.9(3) C01P Si2 C01N 106.5(3) C00E N5 C00K 111.6(3) C00E N5 C00H 125.2(3) C00K N5 C00H 122.7(3) C00D N2 C00M 130.4(3) C00D N2 Si1 90.9(2) C00M N2 Si1 132.9(3) C00D N1 C00U 131.3(3) C00D N1 Si1 91.1(2) C00U N1 Si1 136.1(3) Si1 N3 Si3 126.4(2) Si1 N3 Si2 112.69(19) Si3 N3 Si2 120.88(19) C00E N4 C00T 111.7(3) C00E N4 C00L 125.1(3) C00T N4 C00L 123.1(3) N1 C00D N2 105.5(3) N1 C00D C00F 127.6(4) N2 C00D C00F 126.9(4) N1 C00D Si1 53.2(2) N2 C00D Si1 53.2(2) C00F C00D Si1 171.5(3) N4 C00E N5 103.3(3) N4 C00E Cu1 129.3(3) N5 C00E Cu1 127.5(3) C00N C00F C00X 119.2(4) C00N C00F C00D 120.1(4) C00X C00F C00D 120.7(4) C00Q C00G C00L 117.3(4) C00Q C00G C016 119.5(4) C00L C00G C016 123.3(4) C00O C00H C00J 123.1(4) C00O C00H N5 119.2(4) C00J C00H N5 117.6(4) C00Z C00I C00L 116.8(4) C00Z C00I C00S 121.0(4) C00L C00I C00S 122.2(4) C00R C00J C00H 117.0(4) C00R C00J C00W 120.5(4) C00H C00J C00W 122.4(4) C00T C00K N5 106.9(4) C00T C00K H00K 126.5 N5 C00K H00K 126.5 C00G C00L C00I 123.2(4) C00G C00L N4 118.3(3) C00I C00L N4 118.4(3) N2 C00M C015 109.9(3) N2 C00M C011 112.6(4) C015 C00M C011 110.8(4) N2 C00M C014 104.9(3) C015 C00M C014 109.3(4) C011 C00M C014 109.1(4) C00F C00N C01A 120.5(5) C00F C00N H00N 119.8 C01A C00N H00N 119.8 C00H C00O C00P 117.1(4) C00H C00O C01E 122.3(4) C00P C00O C01E 120.6(4) C00Y C00P C00O 121.2(4) C00Y C00P H00P 119.4 C00O C00P H00P 119.4 C00V C00Q C00G 120.7(4) C00V C00Q H00Q 119.6 C00G C00Q H00Q 119.6 C00Y C00R C00J 121.0(4) C00Y C00R H00R 119.5 C00J C00R H00R 119.5 C01F C00S C00I 114.0(4) C01F C00S C01B 108.6(4) C00I C00S C01B 111.1(4) C01F C00S H00S 107.7 C00I C00S H00S 107.7 C01B C00S H00S 107.7 C00K C00T N4 106.6(4) C00K C00T H00T 126.7 N4 C00T H00T 126.7 N1 C00U C012 110.3(3) N1 C00U C01D 111.1(3) C012 C00U C01D 111.1(4) N1 C00U C010 105.2(3) C012 C00U C010 109.2(4) C01D C00U C010 109.7(4) C00Q C00V C00Z 120.7(4) C00Q C00V H00V 119.6 C00Z C00V H00V 119.6 C00J C00W C01J 112.8(4) C00J C00W C017 110.2(4) C01J C00W C017 110.3(4) C00J C00W H00W 107.8 C01J C00W H00W 107.8 C017 C00W H00W 107.8 C013 C00X C00F 120.1(4) C013 C00X H00X 119.9 C00F C00X H00X 119.9 C00P C00Y C00R 120.5(4) C00P C00Y H00Y 119.7 C00R C00Y H00Y 119.7 C00V C00Z C00I 121.3(4) C00V C00Z H00Z 119.4 C00I C00Z H00Z 119.4 C00U C010 H01A 109.5 C00U C010 H01B 109.5 H01A C010 H01B 109.5 C00U C010 H01C 109.5 H01A C010 H01C 109.5 H01B C010 H01C 109.5 C00M C011 H01D 109.5 C00M C011 H01E 109.5 H01D C011 H01E 109.5 C00M C011 H01F 109.5 H01D C011 H01F 109.5 H01E C011 H01F 109.5 C00U C012 H01G 109.5 C00U C012 H01H 109.5 H01G C012 H01H 109.5 C00U C012 H01I 109.5 H01G C012 H01I 109.5 H01H C012 H01I 109.5 C019 C013 C00X 120.0(5) C019 C013 H013 120.0 C00X C013 H013 120.0 C00M C014 H01J 109.5 C00M C014 H01K 109.5 H01J C014 H01K 109.5 C00M C014 H01L 109.5 H01J C014 H01L 109.5 H01K C014 H01L 109.5 C00M C015 H42 109.5 C00M C015 H01N 109.5 H42 C015 H01N 109.5 C00M C015 H01O 109.5 H42 C015 H01O 109.5 H01N C015 H01O 109.5 C00G C016 C01G 112.1(4) C00G C016 C01H 110.1(4) C01G C016 C01H 110.7(4) C00G C016 H016 107.9 C01G C016 H016 107.9 C01H C016 H016 107.9 C00W C017 H01P 109.5 C00W C017 H01Q 109.5 H01P C017 H01Q 109.5 C00W C017 H01R 109.5 H01P C017 H01R 109.5 H01Q C017 H01R 109.5 Si3 C018 H01S 109.5 Si3 C018 H01T 109.5 H01S C018 H01T 109.5 Si3 C018 H01U 109.5 H01S C018 H01U 109.5 H01T C018 H01U 109.5 C01A C019 C013 120.3(4) C01A C019 H019 119.8 C013 C019 H019 119.8 C019 C01A C00N 119.9(5) C019 C01A H01V 120.1 C00N C01A H01V 120.1 C00S C01B H01W 109.5 C00S C01B H29 109.5 H01W C01B H29 109.5 C00S C01B H14 109.5 H01W C01B H14 109.5 H29 C01B H14 109.5 C00U C01D H28 109.5 C00U C01D H13 109.5 H28 C01D H13 109.5 C00U C01D H41 109.5 H28 C01D H41 109.5 H13 C01D H41 109.5 C01T C01E C00O 112.0(5) C01T C01E C01Q 112.9(6) C00O C01E C01Q 109.0(5) C01T C01E H27 107.6 C00O C01E H27 107.6 C01Q C01E H27 107.6 C00S C01F H26 109.5 C00S C01F H12 109.5 H26 C01F H12 109.5 C00S C01F H40 109.5 H26 C01F H40 109.5 H12 C01F H40 109.5 C016 C01G H25 109.5 C016 C01G H11 109.5 H25 C01G H11 109.5 C016 C01G H39 109.5 H25 C01G H39 109.5 H11 C01G H39 109.5 C016 C01H H24 109.5 C016 C01H H10 109.5 H24 C01H H10 109.5 C016 C01H H38 109.5 H24 C01H H38 109.5 H10 C01H H38 109.5 Si3 C01I H23 109.5 Si3 C01I H9 109.5 H23 C01I H9 109.5 Si3 C01I H37 109.5 H23 C01I H37 109.5 H9 C01I H37 109.5 C00W C01J H22 109.5 C00W C01J H8 109.5 H22 C01J H8 109.5 C00W C01J H36 109.5 H22 C01J H36 109.5 H8 C01J H36 109.5 Si2 C01K H21 109.5 Si2 C01K H7 109.5 H21 C01K H7 109.5 Si2 C01K H35 109.5 H21 C01K H35 109.5 H7 C01K H35 109.5 Si2 C01N H20 109.5 Si2 C01N H6 109.5 H20 C01N H6 109.5 Si2 C01N H34 109.5 H20 C01N H34 109.5 H6 C01N H34 109.5 Si3 C01O H19 109.5 Si3 C01O H5 109.5 H19 C01O H5 109.5 Si3 C01O H33 109.5 H19 C01O H33 109.5 H5 C01O H33 109.5 Si2 C01P H18 109.5 Si2 C01P H4 109.5 H18 C01P H4 109.5 Si2 C01P H32 109.5 H18 C01P H32 109.5 H4 C01P H32 109.5 C01E C01Q H17 109.5 C01E C01Q H3 109.5 H17 C01Q H3 109.5 C01E C01Q H31 109.5 H17 C01Q H31 109.5 H3 C01Q H31 109.5 Cl1 C01R Cl06 114.9(4) Cl1 C01R H16 108.5 Cl06 C01R H16 108.5 Cl1 C01R H2 108.5 Cl06 C01R H2 108.5 H16 C01R H2 107.5 C01E C01T H15 109.5 C01E C01T H1 109.5 H15 C01T H1 109.5 C01E C01T H30 109.5 H15 C01T H30 109.5 H1 C01T H30 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Sb1 F6 1.778(5) Sb1 F4 1.782(6) Sb1 F1 1.802(6) Sb1 F3 1.810(5) Sb1 F5 1.824(4) Sb1 F2 1.881(5) Cu1 C00E 1.938(4) Cu1 Si1 2.2708(13) Si1 N3 1.732(3) Si1 N2 1.838(3) Si1 N1 1.840(3) Si1 C00D 2.296(4) Si3 N3 1.759(4) Si3 C018 1.865(5) Si3 C01O 1.872(5) Si3 C01I 1.872(5) Si2 N3 1.777(4) Si2 C01K 1.861(5) Si2 C01P 1.873(5) Si2 C01N 1.875(6) Cl06 C01R 1.748(7) Cl1 C01R 1.710(7) N5 C00E 1.368(5) N5 C00K 1.381(5) N5 C00H 1.444(5) N2 C00D 1.345(5) N2 C00M 1.489(5) N1 C00D 1.340(5) N1 C00U 1.488(5) N4 C00E 1.361(5) N4 C00T 1.390(5) N4 C00L 1.448(5) C00D C00F 1.493(6) C00F C00N 1.388(6) C00F C00X 1.391(6) C00G C00Q 1.397(6) C00G C00L 1.399(6) C00G C016 1.524(6) C00H C00O 1.393(6) C00H C00J 1.404(6) C00I C00Z 1.390(6) C00I C00L 1.406(6) C00I C00S 1.521(6) C00J C00R 1.394(6) C00J C00W 1.514(6) C00K C00T 1.341(6) C00K H00K 0.9300 C00M C015 1.519(6) C00M C011 1.523(6) C00M C014 1.532(6) C00N C01A 1.388(7) C00N H00N 0.9300 C00O C00P 1.396(6) C00O C01E 1.513(6) C00P C00Y 1.377(6) C00P H00P 0.9300 C00Q C00V 1.379(7) C00Q H00Q 0.9300 C00R C00Y 1.378(7) C00R H00R 0.9300 C00S C01F 1.514(6) C00S C01B 1.538(6) C00S H00S 0.9800 C00T H00T 0.9300 C00U C012 1.523(6) C00U C01D 1.524(6) C00U C010 1.528(6) C00V C00Z 1.382(7) C00V H00V 0.9300 C00W C01J 1.525(6) C00W C017 1.529(6) C00W H00W 0.9800 C00X C013 1.389(6) C00X H00X 0.9300 C00Y H00Y 0.9300 C00Z H00Z 0.9300 C010 H01A 0.9600 C010 H01B 0.9600 C010 H01C 0.9600 C011 H01D 0.9600 C011 H01E 0.9600 C011 H01F 0.9600 C012 H01G 0.9600 C012 H01H 0.9600 C012 H01I 0.9600 C013 C019 1.382(8) C013 H013 0.9300 C014 H01J 0.9600 C014 H01K 0.9600 C014 H01L 0.9600 C015 H42 0.9600 C015 H01N 0.9600 C015 H01O 0.9600 C016 C01G 1.525(6) C016 C01H 1.529(7) C016 H016 0.9800 C017 H01P 0.9600 C017 H01Q 0.9600 C017 H01R 0.9600 C018 H01S 0.9600 C018 H01T 0.9600 C018 H01U 0.9600 C019 C01A 1.375(8) C019 H019 0.9300 C01A H01V 0.9300 C01B H01W 0.9600 C01B H29 0.9600 C01B H14 0.9600 C01D H28 0.9600 C01D H13 0.9600 C01D H41 0.9600 C01E C01T 1.498(9) C01E C01Q 1.549(9) C01E H27 0.9800 C01F H26 0.9600 C01F H12 0.9600 C01F H40 0.9600 C01G H25 0.9600 C01G H11 0.9600 C01G H39 0.9600 C01H H24 0.9600 C01H H10 0.9600 C01H H38 0.9600 C01I H23 0.9600 C01I H9 0.9600 C01I H37 0.9600 C01J H22 0.9600 C01J H8 0.9600 C01J H36 0.9600 C01K H21 0.9600 C01K H7 0.9600 C01K H35 0.9600 C01N H20 0.9600 C01N H6 0.9600 C01N H34 0.9600 C01O H19 0.9600 C01O H5 0.9600 C01O H33 0.9600 C01P H18 0.9600 C01P H4 0.9600 C01P H32 0.9600 C01Q H17 0.9600 C01Q H3 0.9600 C01Q H31 0.9600 C01R H16 0.9700 C01R H2 0.9700 C01T H15 0.9600 C01T H1 0.9600 C01T H30 0.9600