#------------------------------------------------------------------------------ #$Date: 2025-01-15 11:55:26 +0200 (Wed, 15 Jan 2025) $ #$Revision: 297324 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042742.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_7042742 loop_ _publ_author_name 'Parvin, Nasrina' 'Dasgupta, Rajarshi' 'Pal, Shiv' 'Sen, Sakya Singha' 'Khan, Shabana' _publ_section_title ; Strikingly diverse reactivity of structurally identical silylene and stannylene ; _journal_coden_ASTM DTARAF _journal_issue 20 _journal_name_full 'Dalton Transactions' _journal_page_first 6528 _journal_page_last 6532 _journal_paper_doi 10.1039/C7DT01055A _journal_volume 46 _journal_year 2017 _chemical_formula_moiety 'C42 H82 Cl2 Cu2 N6 Si6, C7 H8' _chemical_formula_sum 'C49 H90 Cl2 Cu2 N6 Si6' _chemical_formula_weight 1129.78 _chemical_properties_physical Air-sensitive,Moisture-sensitive _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2016-04-15 deposited with the CCDC. 2017-04-20 downloaded from the CCDC. ; _cell_angle_alpha 84.770(4) _cell_angle_beta 72.241(4) _cell_angle_gamma 74.247(4) _cell_formula_units_Z 2 _cell_length_a 11.0995(16) _cell_length_b 16.235(2) _cell_length_c 17.997(3) _cell_measurement_reflns_used 9914 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.79 _cell_measurement_theta_min 2.38 _cell_volume 2972.4(8) _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker SMART X2S benchtop diffractometer' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1502 _diffrn_reflns_av_unetI/netI 0.1322 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 59699 _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 25.249 _diffrn_reflns_theta_min 2.377 _exptl_absorpt_coefficient_mu 0.963 _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 1.262 _exptl_crystal_description block _exptl_crystal_F_000 1204 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_transmission_factor_max 0.7457 _exptl_transmission_factor_min 0.6160 _refine_diff_density_max 0.586 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.171 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 611 _refine_ls_number_reflns 10781 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.171 _refine_ls_R_factor_all 0.1263 _refine_ls_R_factor_gt 0.0543 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0857 _refine_ls_wR_factor_ref 0.0996 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6422 _reflns_number_total 10781 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01055a2.cif _cod_data_source_block mo_SK_CuCl_0m_a _cod_database_code 7042742 _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. ; _shelxl_version_number 2014/6 _shelx_res_file ; TITL mo_SK_CuCl_0m_a.res in P-1 CELL 0.71073 11.0995 16.2346 17.9972 84.770 72.241 74.247 ZERR 2.000 0.0016 0.0023 0.0027 0.004 0.004 0.004 LATT 1 SFAC C H N Si Cl Cu UNIT 98 180 12 12 4 4 OMIT -3 50.5 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 ISOR 0.001 C3 TEMP 23.000 WGHT 0.000000 FVAR 0.32898 CU1 6 0.814798 0.286051 0.528297 11.00000 0.02284 0.02094 = 0.01375 -0.00110 -0.00421 -0.00455 CU2 6 0.711074 0.282259 0.711122 11.00000 0.02486 0.01910 = 0.01385 0.00171 -0.00464 -0.00776 CL2 5 0.881665 0.188542 0.622043 11.00000 0.02673 0.01902 = 0.01613 0.00164 -0.00384 0.00263 CL1 5 0.675414 0.386543 0.618937 11.00000 0.03434 0.01554 = 0.01759 0.00146 -0.00405 0.00353 SI4 4 0.623182 0.262920 0.836729 11.00000 0.01845 0.01320 = 0.01354 0.00013 -0.00319 -0.00499 SI1 4 0.856723 0.273512 0.401718 11.00000 0.01674 0.01375 = 0.01511 -0.00101 -0.00447 -0.00066 SI2 4 1.028201 0.296211 0.232477 11.00000 0.02245 0.01576 = 0.01529 -0.00076 -0.00241 -0.00402 SI3 4 1.077322 0.349987 0.375265 11.00000 0.02047 0.02299 = 0.02651 -0.00560 -0.00885 -0.00438 SI6 4 0.643155 0.265518 1.005618 11.00000 0.02811 0.02851 = 0.01412 -0.00179 -0.00550 -0.01088 SI5 4 0.809217 0.343749 0.865155 11.00000 0.02786 0.02991 = 0.02329 0.00259 -0.00856 -0.01540 N1 3 0.831830 0.176078 0.370749 11.00000 0.01496 0.00934 = 0.01164 0.00046 -0.00440 0.00079 N5 3 0.581363 0.158989 0.860754 11.00000 0.01639 0.00679 = 0.00961 -0.00067 -0.00242 -0.00017 N4 3 0.443229 0.280465 0.875960 11.00000 0.01363 0.00748 = 0.01135 0.00236 -0.00171 -0.00101 N3 3 0.988536 0.301784 0.334017 11.00000 0.01471 0.01497 = 0.01330 -0.00020 -0.00245 -0.00285 N2 3 0.712435 0.302336 0.365088 11.00000 0.01517 0.00999 = 0.01201 -0.00059 -0.00654 -0.00229 N6 3 0.684120 0.290956 0.905791 11.00000 0.01473 0.01574 = 0.01491 0.00141 -0.00387 -0.00669 C1 1 0.604455 0.381313 0.366532 11.00000 0.01520 0.01157 = 0.02007 0.00000 -0.00674 -0.00134 C2 1 0.716557 0.219933 0.361354 11.00000 0.01411 0.01692 = 0.00580 -0.00291 0.00116 -0.00433 C3 1 0.455065 0.196714 0.873090 11.00000 0.01479 0.01431 = 0.01172 0.00032 -0.00394 -0.00319 C4 1 0.657478 0.069941 0.841194 11.00000 0.01729 0.01078 = 0.01211 0.00030 -0.00262 -0.00251 C5 1 0.348535 0.153860 0.880750 11.00000 0.01262 0.00910 = 0.01800 -0.00041 -0.00684 -0.00105 C6 1 0.885756 0.082986 0.382679 11.00000 0.02057 0.00769 = 0.01332 -0.00395 -0.00280 0.00286 C7 1 0.671315 0.050170 0.757381 11.00000 0.02658 0.01461 = 0.02203 -0.00467 -0.00769 -0.00048 AFIX 137 H7A 2 0.713875 0.088928 0.722502 11.00000 -1.50000 H7B 2 0.586150 0.056696 0.751430 11.00000 -1.50000 H7C 2 0.722639 -0.007569 0.745410 11.00000 -1.50000 AFIX 0 C8 1 0.613801 0.183358 0.350130 11.00000 0.02007 0.00814 = 0.01527 -0.00264 -0.01013 0.00018 C9 1 0.328195 0.354103 0.881339 11.00000 0.01883 0.01363 = 0.01822 -0.00434 -0.00923 0.00077 C10 1 0.468214 0.819328 0.385424 11.00000 0.02525 0.02483 = 0.01258 0.00548 -0.00658 -0.01134 AFIX 43 H10 2 0.384680 0.817625 0.386372 11.00000 -1.20000 AFIX 0 C11 1 0.566109 0.744488 0.379610 11.00000 0.03666 0.01877 = 0.00834 0.00568 -0.00569 -0.01227 AFIX 43 H11 2 0.547708 0.692573 0.376406 11.00000 -1.20000 AFIX 0 C12 1 1.022617 0.075135 0.387772 11.00000 0.02284 0.01439 = 0.03347 0.00220 -0.00656 0.00261 AFIX 137 H12A 2 1.016886 0.105735 0.432442 11.00000 -1.50000 H12B 2 1.071897 0.098832 0.341371 11.00000 -1.50000 H12C 2 1.065514 0.015880 0.392719 11.00000 -1.50000 AFIX 0 C13 1 0.805154 0.051677 0.458299 11.00000 0.02780 0.01415 = 0.01674 0.00044 -0.00838 0.00055 AFIX 137 H13A 2 0.718263 0.057424 0.455476 11.00000 -1.50000 H13B 2 0.801004 0.085119 0.500766 11.00000 -1.50000 H13C 2 0.845050 -0.007379 0.466638 11.00000 -1.50000 AFIX 0 C14 1 0.323389 0.131811 0.816099 11.00000 0.02021 0.01469 = 0.01921 -0.00145 -0.00726 -0.00494 AFIX 43 H14 2 0.369751 0.146603 0.766585 11.00000 -1.20000 AFIX 0 C15 1 0.520424 0.201011 1.037140 11.00000 0.03134 0.03593 = 0.01073 0.00476 -0.00348 -0.00971 AFIX 137 H15A 2 0.557062 0.145974 1.012759 11.00000 -1.50000 H15B 2 0.443633 0.230096 1.022101 11.00000 -1.50000 H15C 2 0.497320 0.193717 1.092806 11.00000 -1.50000 AFIX 0 C16 1 0.514705 0.167916 0.412904 11.00000 0.02336 0.01254 = 0.01851 0.00293 -0.00785 -0.00175 AFIX 43 H16 2 0.510990 0.180694 0.463017 11.00000 -1.20000 AFIX 0 C17 1 0.494735 0.896560 0.389817 11.00000 0.02448 0.01878 = 0.02675 0.00217 -0.00585 -0.00632 AFIX 43 H17 2 0.429526 0.947334 0.393351 11.00000 -1.20000 AFIX 0 C18 1 0.691263 0.745127 0.378450 11.00000 0.02606 0.02399 = 0.01236 -0.00162 -0.00586 -0.00758 C19 1 0.716607 0.823027 0.382667 11.00000 0.02702 0.03572 = 0.01628 0.00006 -0.00697 -0.01429 AFIX 43 H19 2 0.800029 0.825400 0.381316 11.00000 -1.20000 AFIX 0 C20 1 0.595184 0.006282 0.897365 11.00000 0.02693 0.01454 = 0.02136 0.00189 0.00058 0.00062 AFIX 137 H20A 2 0.510428 0.009940 0.892021 11.00000 -1.50000 H20B 2 0.586232 0.019636 0.949972 11.00000 -1.50000 H20C 2 0.649792 -0.050686 0.885358 11.00000 -1.50000 AFIX 0 C21 1 0.893598 0.032037 0.314240 11.00000 0.03780 0.01540 = 0.01981 -0.00573 -0.00514 0.00325 AFIX 137 H21A 2 0.942861 0.054100 0.266818 11.00000 -1.50000 H21B 2 0.806869 0.036653 0.311686 11.00000 -1.50000 H21C 2 0.936038 -0.026963 0.320798 11.00000 -1.50000 AFIX 0 C22 1 0.792415 0.063494 0.849108 11.00000 0.02249 0.02077 = 0.02757 -0.00299 -0.00816 0.00574 AFIX 137 H22A 2 0.783785 0.079766 0.900814 11.00000 -1.50000 H22B 2 0.833636 0.100998 0.811719 11.00000 -1.50000 H22C 2 0.844930 0.005651 0.839783 11.00000 -1.50000 AFIX 0 C23 1 0.486476 0.381598 0.436961 11.00000 0.02092 0.01884 = 0.02991 0.00264 0.00203 0.00517 AFIX 137 H23A 2 0.513278 0.373479 0.483609 11.00000 -1.50000 H23B 2 0.449143 0.336081 0.432495 11.00000 -1.50000 H23C 2 0.422434 0.435412 0.439296 11.00000 -1.50000 AFIX 0 C24 1 0.524128 0.129186 0.264713 11.00000 0.03654 0.01889 = 0.02301 0.00028 -0.01924 -0.00317 AFIX 43 H24 2 0.527536 0.116031 0.214767 11.00000 -1.20000 AFIX 0 C25 1 0.425174 0.114584 0.328391 11.00000 0.03274 0.00963 = 0.04038 0.00268 -0.01981 -0.00652 AFIX 43 H25 2 0.361195 0.091744 0.321303 11.00000 -1.20000 AFIX 0 C26 1 0.618354 0.163650 0.275958 11.00000 0.02367 0.01530 = 0.02472 0.00158 -0.00209 -0.00446 AFIX 43 H26 2 0.685389 0.173661 0.233247 11.00000 -1.20000 AFIX 0 C27 1 0.420430 0.133409 0.401774 11.00000 0.02403 0.01408 = 0.03199 0.00436 -0.01361 -0.00482 AFIX 43 H27 2 0.353625 0.123016 0.444441 11.00000 -1.20000 AFIX 0 C28 1 0.183760 0.088656 0.962175 11.00000 0.02423 0.02847 = 0.02202 0.01142 -0.00394 -0.01184 AFIX 43 H28 2 0.135972 0.074528 1.011548 11.00000 -1.20000 AFIX 0 C29 1 0.566594 0.390697 0.291686 11.00000 0.02810 0.02014 = 0.02777 0.00199 -0.01659 -0.00278 AFIX 137 H29A 2 0.534749 0.342810 0.286397 11.00000 -1.50000 H29B 2 0.641748 0.392563 0.248137 11.00000 -1.50000 H29C 2 0.499252 0.442674 0.293017 11.00000 -1.50000 AFIX 0 C30 1 0.160748 0.066208 0.897695 11.00000 0.02662 0.02719 = 0.04306 0.00624 -0.01333 -0.01719 AFIX 43 H30 2 0.098152 0.036107 0.903195 11.00000 -1.20000 AFIX 0 C31 1 0.922342 0.251624 0.194972 11.00000 0.03405 0.03722 = 0.01446 -0.00442 0.00217 -0.01020 AFIX 137 H31A 2 0.834012 0.286443 0.211784 11.00000 -1.50000 H31B 2 0.925147 0.194343 0.214597 11.00000 -1.50000 H31C 2 0.952713 0.250856 0.138993 11.00000 -1.50000 AFIX 0 C32 1 0.277757 0.132314 0.954573 11.00000 0.02229 0.02489 = 0.01952 0.00216 -0.00680 -0.00594 AFIX 43 H32 2 0.293670 0.147261 0.998705 11.00000 -1.20000 AFIX 0 C33 1 1.240514 0.353446 0.307308 11.00000 0.02841 0.02994 = 0.03832 0.00519 -0.01850 -0.01220 AFIX 137 H33A 2 1.230847 0.375448 0.257517 11.00000 -1.50000 H33B 2 1.297774 0.296743 0.301116 11.00000 -1.50000 H33C 2 1.277009 0.389931 0.328276 11.00000 -1.50000 AFIX 0 C34 1 0.229791 0.087880 0.824276 11.00000 0.02491 0.02668 = 0.03092 -0.00168 -0.01221 -0.00990 AFIX 43 H34 2 0.213246 0.072891 0.780379 11.00000 -1.20000 AFIX 0 C35 1 1.195062 0.224468 0.190752 11.00000 0.03845 0.03512 = 0.01967 -0.00518 -0.00084 -0.00281 AFIX 137 H35A 2 1.202829 0.171066 0.218896 11.00000 -1.50000 H35B 2 1.259766 0.251260 0.195135 11.00000 -1.50000 H35C 2 1.208333 0.214215 0.136786 11.00000 -1.50000 AFIX 0 C36 1 0.616880 0.897871 0.388939 11.00000 0.04833 0.01466 = 0.01730 0.00226 -0.00699 -0.01620 AFIX 43 H36 2 0.634276 0.950010 0.392616 11.00000 -1.20000 AFIX 0 C37 1 0.661704 0.454615 0.373669 11.00000 0.02480 0.01557 = 0.04781 0.00371 -0.01675 -0.00297 AFIX 137 H37A 2 0.739731 0.452534 0.331134 11.00000 -1.50000 H37B 2 0.682583 0.449271 0.422163 11.00000 -1.50000 H37C 2 0.598845 0.508193 0.372204 11.00000 -1.50000 AFIX 0 C38 1 0.379335 0.432718 0.876207 11.00000 0.03343 0.01814 = 0.06234 -0.00244 -0.01499 -0.00158 AFIX 137 H38A 2 0.443188 0.434176 0.826501 11.00000 -1.50000 H38B 2 0.419066 0.430533 0.917083 11.00000 -1.50000 H38C 2 0.308127 0.483214 0.881786 11.00000 -1.50000 AFIX 0 C39 1 0.756184 0.437274 0.804995 11.00000 0.06101 0.02799 = 0.05239 0.01440 -0.02798 -0.03123 AFIX 137 H39A 2 0.683717 0.478235 0.837273 11.00000 -1.50000 H39B 2 0.729903 0.418951 0.764482 11.00000 -1.50000 H39C 2 0.827432 0.463129 0.782038 11.00000 -1.50000 AFIX 0 C40 1 1.017338 0.404925 0.187099 11.00000 0.04810 0.02269 = 0.02609 0.00299 -0.01170 -0.01060 AFIX 137 H40A 2 1.078028 0.429978 0.199232 11.00000 -1.50000 H40B 2 0.930052 0.440338 0.207173 11.00000 -1.50000 H40C 2 1.038342 0.400417 0.131534 11.00000 -1.50000 AFIX 0 C41 1 0.795146 0.662083 0.373094 11.00000 0.03831 0.03546 = 0.02622 -0.00119 -0.01095 0.00422 AFIX 137 H41A 2 0.802985 0.631210 0.328108 11.00000 -1.50000 H41B 2 0.771304 0.628302 0.419215 11.00000 -1.50000 H41C 2 0.877365 0.673802 0.368545 11.00000 -1.50000 AFIX 0 C42 1 1.113868 0.289501 0.461783 11.00000 0.03274 0.06819 = 0.02353 -0.00035 -0.01009 -0.02254 AFIX 137 H42A 2 1.133270 0.229244 0.452969 11.00000 -1.50000 H42B 2 1.039322 0.305400 0.506835 11.00000 -1.50000 H42C 2 1.187919 0.302570 0.470304 11.00000 -1.50000 AFIX 0 C43 1 0.565627 0.364151 1.066365 11.00000 0.07109 0.04547 = 0.02120 -0.01163 0.00287 -0.02357 AFIX 137 H43A 2 0.490398 0.397001 1.051506 11.00000 -1.50000 H43B 2 0.627520 0.397868 1.058325 11.00000 -1.50000 H43C 2 0.539162 0.348220 1.120451 11.00000 -1.50000 AFIX 0 C44 1 0.956761 0.268065 0.807329 11.00000 0.02803 0.05461 = 0.04164 0.00498 -0.00361 -0.02093 AFIX 137 H44A 2 0.938213 0.247855 0.764569 11.00000 -1.50000 H44B 2 0.983210 0.220486 0.839710 11.00000 -1.50000 H44C 2 1.025954 0.296307 0.787494 11.00000 -1.50000 AFIX 0 C45 1 0.225341 0.353755 0.958344 11.00000 0.03435 0.03163 = 0.04325 0.00303 0.00641 0.01341 AFIX 137 H45A 2 0.264347 0.348450 0.999959 11.00000 -1.50000 H45B 2 0.188213 0.306334 0.960410 11.00000 -1.50000 H45C 2 0.157795 0.406260 0.963827 11.00000 -1.50000 AFIX 0 C46 1 0.791018 0.199492 1.032354 11.00000 0.04107 0.05427 = 0.03197 0.00970 -0.01651 -0.02294 AFIX 137 H46A 2 0.852967 0.232992 1.025231 11.00000 -1.50000 H46B 2 0.830307 0.150042 0.999595 11.00000 -1.50000 H46C 2 0.765582 0.181593 1.085940 11.00000 -1.50000 AFIX 0 C47 1 0.273684 0.356804 0.814643 11.00000 0.04553 0.02642 = 0.05185 -0.01318 -0.03037 0.01041 AFIX 137 H47A 2 0.240368 0.307573 0.817088 11.00000 -1.50000 H47B 2 0.341492 0.356712 0.766387 11.00000 -1.50000 H47C 2 0.204132 0.407863 0.817556 11.00000 -1.50000 AFIX 0 C48 1 0.983229 0.461273 0.402926 11.00000 0.04746 0.03379 = 0.07964 -0.02572 -0.03490 -0.00615 AFIX 137 H48A 2 0.904989 0.460701 0.444545 11.00000 -1.50000 H48B 2 0.960277 0.491262 0.358685 11.00000 -1.50000 H48C 2 1.035612 0.489584 0.419896 11.00000 -1.50000 AFIX 0 C49 1 0.856458 0.389830 0.939252 11.00000 0.05671 0.07118 = 0.03740 0.00440 -0.01784 -0.04459 AFIX 137 H49A 2 0.887240 0.344981 0.972782 11.00000 -1.50000 H49B 2 0.781859 0.430943 0.969733 11.00000 -1.50000 H49C 2 0.924746 0.417437 0.913627 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_SK_CuCl_0m_a.res in P-1 REM R1 = 0.0543 for 6422 Fo > 4sig(Fo) and 0.1263 for all 10781 data REM 611 parameters refined using 6 restraints END WGHT 0.0146 4.3904 REM Highest difference peak 0.586, deepest hole -0.575, 1-sigma level 0.099 Q1 1 1.0241 0.2894 0.0522 11.00000 0.05 0.59 Q2 1 0.9250 0.2822 0.3523 11.00000 0.05 0.55 Q3 1 0.9317 0.2961 0.4121 11.00000 0.05 0.48 Q4 1 0.8220 0.3241 0.4592 11.00000 0.05 0.48 Q5 1 0.6042 0.1189 0.8582 11.00000 0.05 0.47 Q6 1 0.6852 0.2302 0.7794 11.00000 0.05 0.46 Q7 1 0.2771 0.0592 0.4319 11.00000 0.05 0.42 Q8 1 0.9765 0.2635 0.2205 11.00000 0.05 0.41 Q9 1 0.3949 0.7784 0.4389 11.00000 0.05 0.41 Q10 1 0.5078 0.1653 0.8887 11.00000 0.05 0.40 Q11 1 0.5948 0.3481 0.6866 11.00000 0.05 0.40 Q12 1 0.7720 0.0699 0.6821 11.00000 0.05 0.39 Q13 1 0.7047 0.4268 0.2887 11.00000 0.05 0.39 Q14 1 0.8217 0.5007 0.7046 11.00000 0.05 0.39 Q15 1 0.8736 0.2536 0.4676 11.00000 0.05 0.39 Q16 1 0.9457 0.2346 0.5430 11.00000 0.05 0.38 Q17 1 0.8543 0.1298 0.3720 11.00000 0.05 0.38 Q18 1 1.0210 0.4750 0.2098 11.00000 0.05 0.38 Q19 1 0.5652 0.2191 1.1413 11.00000 0.05 0.37 Q20 1 0.6681 -0.0394 0.8919 11.00000 0.05 0.37 ; _shelx_res_checksum 77611 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Cu1 Cu 0.81480(5) 0.28605(3) 0.52830(3) 0.01960(15) Uani 1 1 d . . Cu2 Cu 0.71107(5) 0.28226(3) 0.71112(3) 0.01920(15) Uani 1 1 d . . Cl2 Cl 0.88166(10) 0.18854(6) 0.62204(6) 0.0230(3) Uani 1 1 d . . Cl1 Cl 0.67541(11) 0.38654(6) 0.61894(6) 0.0255(3) Uani 1 1 d . . Si4 Si 0.62318(11) 0.26292(6) 0.83673(7) 0.0152(3) Uani 1 1 d . . Si1 Si 0.85672(11) 0.27351(6) 0.40172(7) 0.0159(3) Uani 1 1 d . . Si2 Si 1.02820(12) 0.29621(7) 0.23248(7) 0.0187(3) Uani 1 1 d . . Si3 Si 1.07732(12) 0.34999(7) 0.37526(7) 0.0228(3) Uani 1 1 d . . Si6 Si 0.64315(12) 0.26552(7) 1.00562(7) 0.0229(3) Uani 1 1 d . . Si5 Si 0.80922(12) 0.34375(7) 0.86516(7) 0.0253(3) Uani 1 1 d . . N1 N 0.8318(3) 0.17608(17) 0.37075(17) 0.0127(8) Uani 1 1 d . . N5 N 0.5814(3) 0.15899(17) 0.86075(17) 0.0118(8) Uani 1 1 d . . N4 N 0.4432(3) 0.28046(17) 0.87596(17) 0.0118(8) Uani 1 1 d . . N3 N 0.9885(3) 0.30178(17) 0.33402(18) 0.0149(8) Uani 1 1 d . . N2 N 0.7124(3) 0.30234(18) 0.36509(17) 0.0120(8) Uani 1 1 d . . N6 N 0.6841(3) 0.29096(18) 0.90579(18) 0.0148(8) Uani 1 1 d . . C1 C 0.6045(4) 0.3813(2) 0.3665(2) 0.0157(10) Uani 1 1 d . . C2 C 0.7166(4) 0.2199(2) 0.3614(2) 0.0130(10) Uani 1 1 d . . C3 C 0.4551(4) 0.1967(2) 0.8731(2) 0.0137(10) Uani 1 1 d . U C4 C 0.6575(4) 0.0699(2) 0.8412(2) 0.0140(10) Uani 1 1 d . . C5 C 0.3485(4) 0.1539(2) 0.8808(2) 0.0130(10) Uani 1 1 d . . C6 C 0.8858(4) 0.0830(2) 0.3827(2) 0.0154(10) Uani 1 1 d . . C7 C 0.6713(4) 0.0502(2) 0.7574(2) 0.0216(11) Uani 1 1 d . . H7A H 0.7139 0.0889 0.7225 0.032 Uiso 1 1 calc R U H7B H 0.5861 0.0567 0.7514 0.032 Uiso 1 1 calc R U H7C H 0.7226 -0.0076 0.7454 0.032 Uiso 1 1 calc R U C8 C 0.6138(4) 0.1834(2) 0.3501(2) 0.0139(10) Uani 1 1 d . . C9 C 0.3282(4) 0.3541(2) 0.8813(2) 0.0167(10) Uani 1 1 d . . C10 C 0.4682(4) 0.8193(2) 0.3854(2) 0.0200(10) Uani 1 1 d . . H10 H 0.3847 0.8176 0.3864 0.024 Uiso 1 1 calc R U C11 C 0.5661(4) 0.7445(2) 0.3796(2) 0.0208(11) Uani 1 1 d . . H11 H 0.5477 0.6926 0.3764 0.025 Uiso 1 1 calc R U C12 C 1.0226(4) 0.0751(2) 0.3878(2) 0.0256(11) Uani 1 1 d . . H12A H 1.0169 0.1057 0.4324 0.038 Uiso 1 1 calc R U H12B H 1.0719 0.0988 0.3414 0.038 Uiso 1 1 calc R U H12C H 1.0655 0.0159 0.3927 0.038 Uiso 1 1 calc R U C13 C 0.8052(4) 0.0517(2) 0.4583(2) 0.0204(11) Uani 1 1 d . . H13A H 0.7183 0.0574 0.4555 0.031 Uiso 1 1 calc R U H13B H 0.8010 0.0851 0.5008 0.031 Uiso 1 1 calc R U H13C H 0.8450 -0.0074 0.4666 0.031 Uiso 1 1 calc R U C14 C 0.3234(4) 0.1318(2) 0.8161(2) 0.0175(10) Uani 1 1 d . . H14 H 0.3698 0.1466 0.7666 0.021 Uiso 1 1 calc R U C15 C 0.5204(4) 0.2010(2) 1.0371(2) 0.0267(11) Uani 1 1 d . . H15A H 0.5571 0.1460 1.0128 0.040 Uiso 1 1 calc R U H15B H 0.4436 0.2301 1.0221 0.040 Uiso 1 1 calc R U H15C H 0.4973 0.1937 1.0928 0.040 Uiso 1 1 calc R U C16 C 0.5147(4) 0.1679(2) 0.4129(2) 0.0185(10) Uani 1 1 d . . H16 H 0.5110 0.1807 0.4630 0.022 Uiso 1 1 calc R U C17 C 0.4947(4) 0.8966(2) 0.3898(2) 0.0237(11) Uani 1 1 d . . H17 H 0.4295 0.9473 0.3934 0.028 Uiso 1 1 calc R U C18 C 0.6913(4) 0.7451(2) 0.3784(2) 0.0204(11) Uani 1 1 d . . C19 C 0.7166(4) 0.8230(3) 0.3827(2) 0.0249(11) Uani 1 1 d . . H19 H 0.8000 0.8254 0.3813 0.030 Uiso 1 1 calc R U C20 C 0.5952(4) 0.0063(2) 0.8974(2) 0.0241(11) Uani 1 1 d . . H20A H 0.5104 0.0099 0.8920 0.036 Uiso 1 1 calc R U H20B H 0.5862 0.0196 0.9500 0.036 Uiso 1 1 calc R U H20C H 0.6498 -0.0507 0.8854 0.036 Uiso 1 1 calc R U C21 C 0.8936(4) 0.0320(2) 0.3142(2) 0.0268(12) Uani 1 1 d . . H21A H 0.9429 0.0541 0.2668 0.040 Uiso 1 1 calc R U H21B H 0.8069 0.0367 0.3117 0.040 Uiso 1 1 calc R U H21C H 0.9360 -0.0270 0.3208 0.040 Uiso 1 1 calc R U C22 C 0.7924(4) 0.0635(2) 0.8491(2) 0.0255(11) Uani 1 1 d . . H22A H 0.7838 0.0798 0.9008 0.038 Uiso 1 1 calc R U H22B H 0.8336 0.1010 0.8117 0.038 Uiso 1 1 calc R U H22C H 0.8449 0.0057 0.8398 0.038 Uiso 1 1 calc R U C23 C 0.4865(4) 0.3816(2) 0.4370(2) 0.0277(12) Uani 1 1 d . . H23A H 0.5133 0.3735 0.4836 0.042 Uiso 1 1 calc R U H23B H 0.4491 0.3361 0.4325 0.042 Uiso 1 1 calc R U H23C H 0.4224 0.4354 0.4393 0.042 Uiso 1 1 calc R U C24 C 0.5241(4) 0.1292(2) 0.2647(3) 0.0245(11) Uani 1 1 d . . H24 H 0.5275 0.1160 0.2148 0.029 Uiso 1 1 calc R U C25 C 0.4252(4) 0.1146(2) 0.3284(3) 0.0254(12) Uani 1 1 d . . H25 H 0.3612 0.0917 0.3213 0.031 Uiso 1 1 calc R U C26 C 0.6184(4) 0.1636(2) 0.2760(3) 0.0226(11) Uani 1 1 d . . H26 H 0.6854 0.1737 0.2332 0.027 Uiso 1 1 calc R U C27 C 0.4204(4) 0.1334(2) 0.4018(3) 0.0224(11) Uani 1 1 d . . H27 H 0.3536 0.1230 0.4444 0.027 Uiso 1 1 calc R U C28 C 0.1838(4) 0.0887(2) 0.9622(3) 0.0253(11) Uani 1 1 d . . H28 H 0.1360 0.0745 1.0115 0.030 Uiso 1 1 calc R U C29 C 0.5666(4) 0.3907(2) 0.2917(2) 0.0242(11) Uani 1 1 d . . H29A H 0.5347 0.3428 0.2864 0.036 Uiso 1 1 calc R U H29B H 0.6417 0.3926 0.2481 0.036 Uiso 1 1 calc R U H29C H 0.4993 0.4427 0.2930 0.036 Uiso 1 1 calc R U C30 C 0.1607(4) 0.0662(2) 0.8977(3) 0.0299(12) Uani 1 1 d . . H30 H 0.0982 0.0361 0.9032 0.036 Uiso 1 1 calc R U C31 C 0.9223(4) 0.2516(3) 0.1950(2) 0.0302(12) Uani 1 1 d . . H31A H 0.8340 0.2864 0.2118 0.045 Uiso 1 1 calc R U H31B H 0.9251 0.1943 0.2146 0.045 Uiso 1 1 calc R U H31C H 0.9527 0.2509 0.1390 0.045 Uiso 1 1 calc R U C32 C 0.2778(4) 0.1323(2) 0.9546(2) 0.0223(11) Uani 1 1 d . . H32 H 0.2937 0.1473 0.9987 0.027 Uiso 1 1 calc R U C33 C 1.2405(4) 0.3534(2) 0.3073(2) 0.0296(12) Uani 1 1 d . . H33A H 1.2308 0.3754 0.2575 0.044 Uiso 1 1 calc R U H33B H 1.2978 0.2967 0.3011 0.044 Uiso 1 1 calc R U H33C H 1.2770 0.3899 0.3283 0.044 Uiso 1 1 calc R U C34 C 0.2298(4) 0.0879(2) 0.8243(3) 0.0258(11) Uani 1 1 d . . H34 H 0.2132 0.0729 0.7804 0.031 Uiso 1 1 calc R U C35 C 1.1951(4) 0.2245(2) 0.1908(2) 0.0339(12) Uani 1 1 d . . H35A H 1.2028 0.1711 0.2189 0.051 Uiso 1 1 calc R U H35B H 1.2598 0.2513 0.1951 0.051 Uiso 1 1 calc R U H35C H 1.2083 0.2142 0.1368 0.051 Uiso 1 1 calc R U C36 C 0.6169(5) 0.8979(2) 0.3889(2) 0.0259(12) Uani 1 1 d . . H36 H 0.6343 0.9500 0.3926 0.031 Uiso 1 1 calc R U C37 C 0.6617(4) 0.4546(2) 0.3737(3) 0.0287(12) Uani 1 1 d . . H37A H 0.7397 0.4525 0.3311 0.043 Uiso 1 1 calc R U H37B H 0.6826 0.4493 0.4222 0.043 Uiso 1 1 calc R U H37C H 0.5988 0.5082 0.3722 0.043 Uiso 1 1 calc R U C38 C 0.3793(4) 0.4327(2) 0.8762(3) 0.0386(14) Uani 1 1 d . . H38A H 0.4432 0.4342 0.8265 0.058 Uiso 1 1 calc R U H38B H 0.4191 0.4305 0.9171 0.058 Uiso 1 1 calc R U H38C H 0.3081 0.4832 0.8818 0.058 Uiso 1 1 calc R U C39 C 0.7562(5) 0.4373(2) 0.8050(3) 0.0414(14) Uani 1 1 d . . H39A H 0.6837 0.4782 0.8373 0.062 Uiso 1 1 calc R U H39B H 0.7299 0.4190 0.7645 0.062 Uiso 1 1 calc R U H39C H 0.8274 0.4631 0.7820 0.062 Uiso 1 1 calc R U C40 C 1.0173(4) 0.4049(2) 0.1871(2) 0.0320(12) Uani 1 1 d . . H40A H 1.0780 0.4300 0.1992 0.048 Uiso 1 1 calc R U H40B H 0.9301 0.4403 0.2072 0.048 Uiso 1 1 calc R U H40C H 1.0383 0.4004 0.1315 0.048 Uiso 1 1 calc R U C41 C 0.7951(4) 0.6621(2) 0.3731(2) 0.0357(13) Uani 1 1 d . . H41A H 0.8030 0.6312 0.3281 0.054 Uiso 1 1 calc R U H41B H 0.7713 0.6283 0.4192 0.054 Uiso 1 1 calc R U H41C H 0.8774 0.6738 0.3685 0.054 Uiso 1 1 calc R U C42 C 1.1139(4) 0.2895(3) 0.4618(2) 0.0391(13) Uani 1 1 d . . H42A H 1.1333 0.2292 0.4530 0.059 Uiso 1 1 calc R U H42B H 1.0393 0.3054 0.5068 0.059 Uiso 1 1 calc R U H42C H 1.1879 0.3026 0.4703 0.059 Uiso 1 1 calc R U C43 C 0.5656(5) 0.3642(3) 1.0664(3) 0.0472(15) Uani 1 1 d . . H43A H 0.4904 0.3970 1.0515 0.071 Uiso 1 1 calc R U H43B H 0.6275 0.3979 1.0583 0.071 Uiso 1 1 calc R U H43C H 0.5392 0.3482 1.1205 0.071 Uiso 1 1 calc R U C44 C 0.9568(4) 0.2681(3) 0.8073(3) 0.0412(13) Uani 1 1 d . . H44A H 0.9382 0.2479 0.7646 0.062 Uiso 1 1 calc R U H44B H 0.9832 0.2205 0.8397 0.062 Uiso 1 1 calc R U H44C H 1.0260 0.2963 0.7875 0.062 Uiso 1 1 calc R U C45 C 0.2253(4) 0.3538(3) 0.9583(3) 0.0452(15) Uani 1 1 d . . H45A H 0.2643 0.3485 1.0000 0.068 Uiso 1 1 calc R U H45B H 0.1882 0.3063 0.9604 0.068 Uiso 1 1 calc R U H45C H 0.1578 0.4063 0.9638 0.068 Uiso 1 1 calc R U C46 C 0.7910(4) 0.1995(3) 1.0324(3) 0.0396(13) Uani 1 1 d . . H46A H 0.8530 0.2330 1.0252 0.059 Uiso 1 1 calc R U H46B H 0.8303 0.1500 0.9996 0.059 Uiso 1 1 calc R U H46C H 0.7656 0.1816 1.0859 0.059 Uiso 1 1 calc R U C47 C 0.2737(4) 0.3568(3) 0.8146(3) 0.0407(14) Uani 1 1 d . . H47A H 0.2404 0.3076 0.8171 0.061 Uiso 1 1 calc R U H47B H 0.3415 0.3567 0.7664 0.061 Uiso 1 1 calc R U H47C H 0.2041 0.4079 0.8176 0.061 Uiso 1 1 calc R U C48 C 0.9832(4) 0.4613(3) 0.4029(3) 0.0491(16) Uani 1 1 d . . H48A H 0.9050 0.4607 0.4445 0.074 Uiso 1 1 calc R U H48B H 0.9603 0.4913 0.3587 0.074 Uiso 1 1 calc R U H48C H 1.0356 0.4896 0.4199 0.074 Uiso 1 1 calc R U C49 C 0.8565(5) 0.3898(3) 0.9393(3) 0.0487(15) Uani 1 1 d . . H49A H 0.8872 0.3450 0.9728 0.073 Uiso 1 1 calc R U H49B H 0.7819 0.4309 0.9697 0.073 Uiso 1 1 calc R U H49C H 0.9247 0.4174 0.9136 0.073 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0228(3) 0.0209(3) 0.0138(3) -0.0011(2) -0.0042(3) -0.0045(2) Cu2 0.0249(3) 0.0191(3) 0.0138(3) 0.0017(2) -0.0046(3) -0.0078(2) Cl2 0.0267(7) 0.0190(6) 0.0161(6) 0.0016(5) -0.0038(5) 0.0026(5) Cl1 0.0343(7) 0.0155(6) 0.0176(7) 0.0015(5) -0.0041(6) 0.0035(5) Si4 0.0185(7) 0.0132(6) 0.0135(7) 0.0001(5) -0.0032(6) -0.0050(5) Si1 0.0167(7) 0.0138(6) 0.0151(7) -0.0010(5) -0.0045(6) -0.0007(5) Si2 0.0224(7) 0.0158(6) 0.0153(7) -0.0008(5) -0.0024(6) -0.0040(5) Si3 0.0205(8) 0.0230(7) 0.0265(8) -0.0056(6) -0.0088(6) -0.0044(6) Si6 0.0281(8) 0.0285(7) 0.0141(7) -0.0018(6) -0.0055(6) -0.0109(6) Si5 0.0279(8) 0.0299(7) 0.0233(8) 0.0026(6) -0.0086(7) -0.0154(6) N1 0.015(2) 0.0093(17) 0.012(2) 0.0005(14) -0.0044(17) 0.0008(15) N5 0.016(2) 0.0068(17) 0.010(2) -0.0007(14) -0.0024(16) -0.0002(14) N4 0.014(2) 0.0075(17) 0.011(2) 0.0024(14) -0.0017(16) -0.0010(14) N3 0.015(2) 0.0150(18) 0.013(2) -0.0002(15) -0.0024(17) -0.0028(15) N2 0.015(2) 0.0100(18) 0.012(2) -0.0006(14) -0.0065(16) -0.0023(15) N6 0.015(2) 0.0157(17) 0.015(2) 0.0014(15) -0.0039(17) -0.0067(15) C1 0.015(3) 0.012(2) 0.020(3) 0.0000(18) -0.007(2) -0.0013(18) C2 0.014(3) 0.017(2) 0.006(2) -0.0029(18) 0.001(2) -0.004(2) C3 0.0148(13) 0.0143(12) 0.0117(13) 0.0003(9) -0.0039(9) -0.0032(9) C4 0.017(3) 0.011(2) 0.012(3) 0.0003(18) -0.003(2) -0.0025(18) C5 0.013(2) 0.009(2) 0.018(3) -0.0004(18) -0.007(2) -0.0010(18) C6 0.021(3) 0.008(2) 0.013(3) -0.0039(18) -0.003(2) 0.0029(18) C7 0.027(3) 0.015(2) 0.022(3) -0.0047(19) -0.008(2) 0.000(2) C8 0.020(3) 0.008(2) 0.015(3) -0.0026(18) -0.010(2) 0.0002(19) C9 0.019(3) 0.014(2) 0.018(3) -0.0043(18) -0.009(2) 0.0008(19) C10 0.025(3) 0.025(3) 0.013(3) 0.0055(19) -0.007(2) -0.011(2) C11 0.037(3) 0.019(2) 0.008(3) 0.0057(18) -0.006(2) -0.012(2) C12 0.023(3) 0.014(2) 0.033(3) 0.002(2) -0.007(2) 0.003(2) C13 0.028(3) 0.014(2) 0.017(3) 0.0004(19) -0.008(2) 0.001(2) C14 0.020(3) 0.015(2) 0.019(3) -0.0014(19) -0.007(2) -0.005(2) C15 0.031(3) 0.036(3) 0.011(3) 0.005(2) -0.003(2) -0.010(2) C16 0.023(3) 0.013(2) 0.019(3) 0.0029(19) -0.008(2) -0.002(2) C17 0.024(3) 0.019(2) 0.027(3) 0.002(2) -0.006(2) -0.006(2) C18 0.026(3) 0.024(3) 0.012(3) -0.0016(19) -0.006(2) -0.008(2) C19 0.027(3) 0.036(3) 0.016(3) 0.000(2) -0.007(2) -0.014(2) C20 0.027(3) 0.015(2) 0.021(3) 0.0019(19) 0.001(2) 0.001(2) C21 0.038(3) 0.015(2) 0.020(3) -0.006(2) -0.005(2) 0.003(2) C22 0.022(3) 0.021(2) 0.028(3) -0.003(2) -0.008(2) 0.006(2) C23 0.021(3) 0.019(2) 0.030(3) 0.003(2) 0.002(2) 0.005(2) C24 0.037(3) 0.019(2) 0.023(3) 0.000(2) -0.019(3) -0.003(2) C25 0.033(3) 0.010(2) 0.040(3) 0.003(2) -0.020(3) -0.007(2) C26 0.024(3) 0.015(2) 0.025(3) 0.002(2) -0.002(2) -0.004(2) C27 0.024(3) 0.014(2) 0.032(3) 0.004(2) -0.014(2) -0.005(2) C28 0.024(3) 0.028(3) 0.022(3) 0.011(2) -0.004(2) -0.012(2) C29 0.028(3) 0.020(2) 0.028(3) 0.002(2) -0.017(2) -0.003(2) C30 0.027(3) 0.027(3) 0.043(4) 0.006(2) -0.013(3) -0.017(2) C31 0.034(3) 0.037(3) 0.014(3) -0.004(2) 0.002(2) -0.010(2) C32 0.022(3) 0.025(2) 0.020(3) 0.002(2) -0.007(2) -0.006(2) C33 0.028(3) 0.030(3) 0.038(3) 0.005(2) -0.019(3) -0.012(2) C34 0.025(3) 0.027(3) 0.031(3) -0.002(2) -0.012(3) -0.010(2) C35 0.038(3) 0.035(3) 0.020(3) -0.005(2) -0.001(2) -0.003(2) C36 0.048(3) 0.015(2) 0.017(3) 0.0023(19) -0.007(3) -0.016(2) C37 0.025(3) 0.016(2) 0.048(3) 0.004(2) -0.017(3) -0.003(2) C38 0.033(3) 0.018(3) 0.062(4) -0.002(2) -0.015(3) -0.002(2) C39 0.061(4) 0.028(3) 0.052(4) 0.014(2) -0.028(3) -0.031(3) C40 0.048(3) 0.023(2) 0.026(3) 0.003(2) -0.012(3) -0.011(2) C41 0.038(3) 0.035(3) 0.026(3) -0.001(2) -0.011(3) 0.004(2) C42 0.033(3) 0.068(3) 0.024(3) 0.000(3) -0.010(3) -0.023(3) C43 0.071(4) 0.045(3) 0.021(3) -0.012(2) 0.003(3) -0.024(3) C44 0.028(3) 0.055(3) 0.042(3) 0.005(3) -0.004(3) -0.021(3) C45 0.034(3) 0.032(3) 0.043(4) 0.003(2) 0.006(3) 0.013(2) C46 0.041(3) 0.054(3) 0.032(3) 0.010(3) -0.017(3) -0.023(3) C47 0.046(3) 0.026(3) 0.052(4) -0.013(2) -0.030(3) 0.010(2) C48 0.047(4) 0.034(3) 0.080(4) -0.026(3) -0.035(3) -0.006(3) C49 0.057(4) 0.071(4) 0.037(4) 0.004(3) -0.018(3) -0.045(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Si1 Cu1 Cl1 134.41(4) Si1 Cu1 Cl2 131.00(4) Cl1 Cu1 Cl2 94.20(4) Si4 Cu2 Cl1 136.75(4) Si4 Cu2 Cl2 128.81(4) Cl1 Cu2 Cl2 94.39(4) Cu2 Cl2 Cu1 83.79(4) Cu1 Cl1 Cu2 85.97(4) N6 Si4 N5 111.49(15) N6 Si4 N4 109.84(15) N5 Si4 N4 70.04(13) N6 Si4 Cu2 121.37(12) N5 Si4 Cu2 113.71(10) N4 Si4 Cu2 119.35(11) N6 Si4 C3 120.75(15) N5 Si4 C3 35.23(12) N4 Si4 C3 35.49(12) Cu2 Si4 C3 117.78(11) N3 Si1 N1 110.31(14) N3 Si1 N2 110.44(15) N1 Si1 N2 70.68(13) N3 Si1 Cu1 123.00(12) N1 Si1 Cu1 115.34(11) N2 Si1 Cu1 115.47(11) N3 Si1 C2 120.38(15) N1 Si1 C2 35.72(12) N2 Si1 C2 35.60(12) Cu1 Si1 C2 116.62(11) N3 Si2 C31 116.03(18) N3 Si2 C40 110.90(16) C31 Si2 C40 104.5(2) N3 Si2 C35 111.08(17) C31 Si2 C35 103.60(19) C40 Si2 C35 110.3(2) N3 Si3 C48 109.46(18) N3 Si3 C42 111.81(18) C48 Si3 C42 109.9(2) N3 Si3 C33 112.95(17) C48 Si3 C33 107.9(2) C42 Si3 C33 104.7(2) N6 Si6 C15 114.13(17) N6 Si6 C43 111.30(18) C15 Si6 C43 104.2(2) N6 Si6 C46 110.47(18) C15 Si6 C46 105.43(19) C43 Si6 C46 111.0(2) N6 Si5 C44 109.74(17) N6 Si5 C39 111.53(18) C44 Si5 C39 110.8(2) N6 Si5 C49 113.44(19) C44 Si5 C49 107.3(2) C39 Si5 C49 103.9(2) C2 N1 C6 131.3(3) C2 N1 Si1 90.9(2) C6 N1 Si1 133.6(3) C3 N5 C4 131.6(3) C3 N5 Si4 91.2(2) C4 N5 Si4 132.7(2) C3 N4 C9 130.4(3) C3 N4 Si4 90.7(2) C9 N4 Si4 135.6(2) Si1 N3 Si2 126.44(19) Si1 N3 Si3 113.91(18) Si2 N3 Si3 119.34(18) C2 N2 C1 131.0(3) C2 N2 Si1 90.8(2) C1 N2 Si1 134.9(2) Si4 N6 Si6 127.15(18) Si4 N6 Si5 112.99(18) Si6 N6 Si5 119.67(18) N2 C1 C29 110.7(3) N2 C1 C23 111.3(3) C29 C1 C23 110.9(3) N2 C1 C37 104.7(3) C29 C1 C37 110.0(3) C23 C1 C37 109.0(3) N2 C2 N1 105.8(3) N2 C2 C8 127.5(3) N1 C2 C8 126.6(3) N2 C2 Si1 53.61(19) N1 C2 Si1 53.40(19) C8 C2 Si1 169.8(3) N5 C3 N4 106.0(3) N5 C3 C5 126.7(3) N4 C3 C5 127.2(3) N5 C3 Si4 53.55(19) N4 C3 Si4 53.77(19) C5 C3 Si4 169.3(3) N5 C4 C22 105.9(3) N5 C4 C7 110.7(3) C22 C4 C7 109.1(3) N5 C4 C20 111.4(3) C22 C4 C20 109.5(3) C7 C4 C20 110.2(3) C14 C5 C32 119.4(4) C14 C5 C3 121.2(4) C32 C5 C3 119.3(4) N1 C6 C21 110.9(3) N1 C6 C13 110.9(3) C21 C6 C13 110.9(3) N1 C6 C12 104.8(3) C21 C6 C12 109.8(3) C13 C6 C12 109.4(3) C4 C7 H7A 109.5 C4 C7 H7B 109.5 H7A C7 H7B 109.5 C4 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 C16 C8 C26 119.2(4) C16 C8 C2 120.8(4) C26 C8 C2 120.0(4) N4 C9 C47 111.7(3) N4 C9 C45 110.9(3) C47 C9 C45 111.4(4) N4 C9 C38 105.2(3) C47 C9 C38 108.3(4) C45 C9 C38 109.1(3) C11 C10 C17 119.7(4) C11 C10 H10 120.1 C17 C10 H10 120.1 C10 C11 C18 121.3(4) C10 C11 H11 119.3 C18 C11 H11 119.3 C6 C12 H12A 109.5 C6 C12 H12B 109.5 H12A C12 H12B 109.5 C6 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C6 C13 H13A 109.5 C6 C13 H13B 109.5 H13A C13 H13B 109.5 C6 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C34 C14 C5 120.3(4) C34 C14 H14 119.8 C5 C14 H14 119.8 Si6 C15 H15A 109.5 Si6 C15 H15B 109.5 H15A C15 H15B 109.5 Si6 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C8 C16 C27 120.2(4) C8 C16 H16 119.9 C27 C16 H16 119.9 C36 C17 C10 119.4(4) C36 C17 H17 120.3 C10 C17 H17 120.3 C19 C18 C11 118.3(4) C19 C18 C41 121.8(4) C11 C18 C41 119.9(4) C18 C19 C36 119.7(4) C18 C19 H19 120.1 C36 C19 H19 120.1 C4 C20 H20A 109.5 C4 C20 H20B 109.5 H20A C20 H20B 109.5 C4 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C6 C21 H21A 109.5 C6 C21 H21B 109.5 H21A C21 H21B 109.5 C6 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C4 C22 H22A 109.5 C4 C22 H22B 109.5 H22A C22 H22B 109.5 C4 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C1 C23 H23A 109.5 C1 C23 H23B 109.5 H23A C23 H23B 109.5 C1 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C25 C24 C26 119.2(4) C25 C24 H24 120.4 C26 C24 H24 120.4 C27 C25 C24 120.5(4) C27 C25 H25 119.8 C24 C25 H25 119.8 C24 C26 C8 120.6(4) C24 C26 H26 119.7 C8 C26 H26 119.7 C25 C27 C16 120.2(4) C25 C27 H27 119.9 C16 C27 H27 119.9 C30 C28 C32 120.3(4) C30 C28 H28 119.9 C32 C28 H28 119.9 C1 C29 H29A 109.5 C1 C29 H29B 109.5 H29A C29 H29B 109.5 C1 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C28 C30 C34 120.3(4) C28 C30 H30 119.8 C34 C30 H30 119.8 Si2 C31 H31A 109.5 Si2 C31 H31B 109.5 H31A C31 H31B 109.5 Si2 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C28 C32 C5 119.8(4) C28 C32 H32 120.1 C5 C32 H32 120.1 Si3 C33 H33A 109.5 Si3 C33 H33B 109.5 H33A C33 H33B 109.5 Si3 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C14 C34 C30 119.8(4) C14 C34 H34 120.1 C30 C34 H34 120.1 Si2 C35 H35A 109.5 Si2 C35 H35B 109.5 H35A C35 H35B 109.5 Si2 C35 H35C 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C17 C36 C19 121.5(4) C17 C36 H36 119.3 C19 C36 H36 119.3 C1 C37 H37A 109.5 C1 C37 H37B 109.5 H37A C37 H37B 109.5 C1 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C9 C38 H38A 109.5 C9 C38 H38B 109.5 H38A C38 H38B 109.5 C9 C38 H38C 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 Si5 C39 H39A 109.5 Si5 C39 H39B 109.5 H39A C39 H39B 109.5 Si5 C39 H39C 109.5 H39A C39 H39C 109.5 H39B C39 H39C 109.5 Si2 C40 H40A 109.5 Si2 C40 H40B 109.5 H40A C40 H40B 109.5 Si2 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C18 C41 H41A 109.5 C18 C41 H41B 109.5 H41A C41 H41B 109.5 C18 C41 H41C 109.5 H41A C41 H41C 109.5 H41B C41 H41C 109.5 Si3 C42 H42A 109.5 Si3 C42 H42B 109.5 H42A C42 H42B 109.5 Si3 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 Si6 C43 H43A 109.5 Si6 C43 H43B 109.5 H43A C43 H43B 109.5 Si6 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 Si5 C44 H44A 109.5 Si5 C44 H44B 109.5 H44A C44 H44B 109.5 Si5 C44 H44C 109.5 H44A C44 H44C 109.5 H44B C44 H44C 109.5 C9 C45 H45A 109.5 C9 C45 H45B 109.5 H45A C45 H45B 109.5 C9 C45 H45C 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 Si6 C46 H46A 109.5 Si6 C46 H46B 109.5 H46A C46 H46B 109.5 Si6 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 C9 C47 H47A 109.5 C9 C47 H47B 109.5 H47A C47 H47B 109.5 C9 C47 H47C 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 Si3 C48 H48A 109.5 Si3 C48 H48B 109.5 H48A C48 H48B 109.5 Si3 C48 H48C 109.5 H48A C48 H48C 109.5 H48B C48 H48C 109.5 Si5 C49 H49A 109.5 Si5 C49 H49B 109.5 H49A C49 H49B 109.5 Si5 C49 H49C 109.5 H49A C49 H49C 109.5 H49B C49 H49C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 Si1 2.1986(13) Cu1 Cl1 2.3003(11) Cu1 Cl2 2.3542(11) Cu2 Si4 2.2027(13) Cu2 Cl1 2.3022(11) Cu2 Cl2 2.3450(11) Si4 N6 1.730(3) Si4 N5 1.849(3) Si4 N4 1.854(3) Si4 C3 2.298(4) Si1 N3 1.735(3) Si1 N1 1.839(3) Si1 N2 1.844(3) Si1 C2 2.290(4) Si2 N3 1.749(3) Si2 C31 1.842(4) Si2 C40 1.865(4) Si2 C35 1.868(4) Si3 N3 1.762(3) Si3 C48 1.851(4) Si3 C42 1.856(4) Si3 C33 1.863(4) Si6 N6 1.753(3) Si6 C15 1.863(4) Si6 C43 1.870(4) Si6 C46 1.873(4) Si5 N6 1.763(3) Si5 C44 1.837(4) Si5 C39 1.851(4) Si5 C49 1.853(4) N1 C2 1.337(4) N1 C6 1.489(4) N5 C3 1.326(4) N5 C4 1.475(4) N4 C3 1.334(4) N4 C9 1.478(4) N2 C2 1.333(4) N2 C1 1.495(4) C1 C29 1.512(5) C1 C23 1.519(5) C1 C37 1.525(5) C2 C8 1.491(5) C3 C5 1.494(5) C4 C22 1.522(5) C4 C7 1.524(5) C4 C20 1.529(5) C5 C14 1.374(5) C5 C32 1.390(5) C6 C21 1.513(5) C6 C13 1.513(5) C6 C12 1.520(5) C7 H7A 0.9600 C7 H7B 0.9600 C7 H7C 0.9600 C8 C16 1.374(5) C8 C26 1.384(5) C9 C47 1.493(5) C9 C45 1.504(5) C9 C38 1.516(5) C10 C11 1.380(5) C10 C17 1.378(5) C10 H10 0.9300 C11 C18 1.386(5) C11 H11 0.9300 C12 H12A 0.9600 C12 H12B 0.9600 C12 H12C 0.9600 C13 H13A 0.9600 C13 H13B 0.9600 C13 H13C 0.9600 C14 C34 1.378(5) C14 H14 0.9300 C15 H15A 0.9600 C15 H15B 0.9600 C15 H15C 0.9600 C16 C27 1.384(5) C16 H16 0.9300 C17 C36 1.357(6) C17 H17 0.9300 C18 C19 1.381(5) C18 C41 1.506(5) C19 C36 1.390(5) C19 H19 0.9300 C20 H20A 0.9600 C20 H20B 0.9600 C20 H20C 0.9600 C21 H21A 0.9600 C21 H21B 0.9600 C21 H21C 0.9600 C22 H22A 0.9600 C22 H22B 0.9600 C22 H22C 0.9600 C23 H23A 0.9600 C23 H23B 0.9600 C23 H23C 0.9600 C24 C25 1.378(6) C24 C26 1.384(5) C24 H24 0.9300 C25 C27 1.365(5) C25 H25 0.9300 C26 H26 0.9300 C27 H27 0.9300 C28 C30 1.361(5) C28 C32 1.381(5) C28 H28 0.9300 C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 C30 C34 1.379(6) C30 H30 0.9300 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C32 H32 0.9300 C33 H33A 0.9600 C33 H33B 0.9600 C33 H33C 0.9600 C34 H34 0.9300 C35 H35A 0.9600 C35 H35B 0.9600 C35 H35C 0.9600 C36 H36 0.9300 C37 H37A 0.9600 C37 H37B 0.9600 C37 H37C 0.9600 C38 H38A 0.9600 C38 H38B 0.9600 C38 H38C 0.9600 C39 H39A 0.9600 C39 H39B 0.9600 C39 H39C 0.9600 C40 H40A 0.9600 C40 H40B 0.9600 C40 H40C 0.9600 C41 H41A 0.9600 C41 H41B 0.9600 C41 H41C 0.9600 C42 H42A 0.9600 C42 H42B 0.9600 C42 H42C 0.9600 C43 H43A 0.9600 C43 H43B 0.9600 C43 H43C 0.9600 C44 H44A 0.9600 C44 H44B 0.9600 C44 H44C 0.9600 C45 H45A 0.9600 C45 H45B 0.9600 C45 H45C 0.9600 C46 H46A 0.9600 C46 H46B 0.9600 C46 H46C 0.9600 C47 H47A 0.9600 C47 H47B 0.9600 C47 H47C 0.9600 C48 H48A 0.9600 C48 H48B 0.9600 C48 H48C 0.9600 C49 H49A 0.9600 C49 H49B 0.9600 C49 H49C 0.9600