#------------------------------------------------------------------------------ #$Date: 2025-01-15 11:55:26 +0200 (Wed, 15 Jan 2025) $ #$Revision: 297324 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042745.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_7042745 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_sum 'C49 H89 Br2 Cu2 N6 Si6' _chemical_formula_weight 1217.70 _chemical_properties_physical Air-sensitive,Moisture-sensitive,Oxygen-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-2014/7 _audit_update_record ; 2016-04-15 deposited with the CCDC. 2017-04-20 downloaded from the CCDC. ; _cell_angle_alpha 85.486(2) _cell_angle_beta 72.999(2) _cell_angle_gamma 75.928(2) _cell_formula_units_Z 2 _cell_length_a 11.0391(10) _cell_length_b 16.2036(16) _cell_length_c 18.0379(16) _cell_measurement_reflns_used 9917 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 22.81 _cell_measurement_theta_min 2.59 _cell_volume 2992.8(5) _computing_structure_refinement 'SHELXL-2014/7 (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 0.1600 _diffrn_reflns_av_unetI/netI 0.1316 _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 64740 _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 2.114 _exptl_absorpt_coefficient_mu 2.202 _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 1.351 _exptl_crystal_description block _exptl_crystal_F_000 1274 _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 0.5421 _refine_diff_density_max 1.843 _refine_diff_density_min -0.766 _refine_diff_density_rms 0.135 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 610 _refine_ls_number_reflns 10828 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.1368 _refine_ls_R_factor_gt 0.0650 _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^)+(0.0311P)^2^+21.7570P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1310 _refine_ls_wR_factor_ref 0.1546 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6450 _reflns_number_total 10828 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01055a2.cif _cod_data_source_block mo_NP_66A_0m_a _cod_database_code 7042745 _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_66A_0m_a.res created by SHELXL-2014/7 TITL mo_NP_66A_0m_a.res in P-1 CELL 0.71073 11.0391 16.2036 18.0379 85.486 72.999 75.928 ZERR 2.000 0.0010 0.0016 0.0016 0.002 0.002 0.002 LATT 1 SFAC C H N Si Cu Br UNIT 98 178 12 12 4 4 OMIT -3 50.5 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 ISOR 0.001 C47 C48 C49 TEMP 23.000 WGHT 0.031100 21.757000 FVAR 0.31545 BR2 6 0.907696 0.683834 0.621574 11.00000 0.02177 0.01889 = 0.01642 0.00325 -0.00417 -0.00170 BR1 6 0.695491 0.895706 0.624163 11.00000 0.03087 0.01596 = 0.01676 0.00226 -0.00199 0.00073 CU2 5 0.831023 0.789092 0.527898 11.00000 0.01933 0.02096 = 0.01158 0.00067 -0.00298 -0.00559 CU1 5 0.733105 0.781625 0.716390 11.00000 0.02191 0.02246 = 0.01272 0.00461 -0.00224 -0.00861 SI1 4 0.643072 0.757408 0.841009 11.00000 0.01633 0.01620 = 0.01240 0.00138 -0.00137 -0.00673 SI4 4 0.862467 0.778443 0.401305 11.00000 0.01424 0.01591 = 0.01440 0.00103 -0.00367 -0.00257 SI3 4 0.659195 0.749876 1.012021 11.00000 0.02461 0.02394 = 0.01720 0.00053 -0.00623 -0.00890 SI6 4 1.024206 0.803799 0.231169 11.00000 0.01964 0.02812 = 0.01203 0.00212 -0.00016 -0.00512 SI5 4 1.079068 0.863863 0.371118 11.00000 0.01776 0.02269 = 0.02330 0.00087 -0.00694 -0.00643 SI2 4 0.817761 0.845017 0.884384 11.00000 0.02973 0.03815 = 0.03905 0.01341 -0.01535 -0.02175 N1 3 0.463301 0.777254 0.875848 11.00000 0.01577 0.01216 = 0.01051 -0.00101 -0.00112 -0.00373 N5 3 0.833611 0.680678 0.370681 11.00000 0.01665 0.01713 = 0.01100 0.00074 -0.00598 -0.00091 N2 3 0.592310 0.654806 0.862239 11.00000 0.01488 0.01480 = 0.01649 0.00229 -0.00015 -0.00595 N4 3 0.713929 0.805274 0.368932 11.00000 0.01723 0.01155 = 0.01040 -0.00041 -0.00384 -0.00250 N3 3 0.704854 0.780794 0.913771 11.00000 0.02411 0.01564 = 0.01326 0.00224 -0.00758 -0.00970 N6 3 0.990509 0.809605 0.331720 11.00000 0.01478 0.02076 = 0.01102 -0.00083 -0.00089 -0.00452 C1 1 0.608546 0.882676 0.369643 11.00000 0.00862 0.01076 = 0.01784 0.00429 -0.00274 0.00312 C2 1 0.449722 0.751168 0.620837 11.00000 0.03016 0.02210 = 0.00887 0.00087 -0.00582 -0.00988 AFIX 43 H2 2 0.468822 0.803239 0.624608 11.00000 -1.20000 AFIX 0 C3 1 0.323991 0.748852 0.621259 11.00000 0.02185 0.02453 = 0.00418 -0.00165 -0.00577 -0.00447 C4 1 0.613244 0.686166 0.352433 11.00000 0.02018 0.01213 = 0.01850 -0.00369 -0.00560 -0.00143 C5 1 0.718858 0.722767 0.362902 11.00000 0.01860 0.01471 = 0.00409 0.00239 -0.00101 -0.00441 C6 1 0.514929 0.669489 0.416487 11.00000 0.01951 0.01389 = 0.01759 -0.00004 -0.01021 -0.00453 AFIX 43 H6 2 0.515627 0.680100 0.466268 11.00000 -1.20000 AFIX 0 C7 1 0.523872 0.693574 1.038877 11.00000 0.03620 0.03103 = 0.01299 0.00562 -0.00720 -0.00716 AFIX 137 H7A 2 0.447894 0.729922 1.028359 11.00000 -1.50000 H7B 2 0.504741 0.679251 1.093075 11.00000 -1.50000 H7C 2 0.549227 0.642526 1.009040 11.00000 -1.50000 AFIX 0 C8 1 0.468001 0.694525 0.873212 11.00000 0.01214 0.02569 = 0.00382 0.00602 -0.00026 -0.00484 C9 1 0.812595 0.554793 0.456647 11.00000 0.02877 0.02023 = 0.02138 0.00407 -0.00655 -0.00149 AFIX 137 H9A 2 0.815293 0.586034 0.498976 11.00000 -1.50000 H9B 2 0.851048 0.495633 0.462310 11.00000 -1.50000 H9C 2 0.723775 0.561371 0.456677 11.00000 -1.50000 AFIX 0 C10 1 0.297562 0.671544 0.616280 11.00000 0.02238 0.04441 = 0.01454 0.00521 -0.00494 -0.01495 AFIX 43 H10 2 0.213929 0.668882 0.617189 11.00000 -1.20000 AFIX 0 C11 1 0.664808 0.566016 0.840745 11.00000 0.01833 0.01388 = 0.02250 0.00549 -0.00165 -0.00197 C12 1 0.353439 0.851129 0.881466 11.00000 0.01817 0.01528 = 0.02206 -0.00326 -0.00762 0.00128 C13 1 0.672032 0.547999 0.759160 11.00000 0.02799 0.01816 = 0.02536 -0.00360 -0.00310 -0.00734 AFIX 137 H13A 2 0.586035 0.551168 0.755421 11.00000 -1.50000 H13B 2 0.725215 0.492048 0.745036 11.00000 -1.50000 H13C 2 0.709473 0.589238 0.724750 11.00000 -1.50000 AFIX 0 C14 1 0.517225 0.600304 0.609632 11.00000 0.02949 0.02264 = 0.02248 0.00321 -0.00274 -0.00521 AFIX 43 H14 2 0.581899 0.550541 0.605891 11.00000 -1.20000 AFIX 0 C15 1 0.544657 0.678772 0.615021 11.00000 0.01933 0.03460 = 0.01051 0.00728 -0.00443 -0.00768 AFIX 43 H15 2 0.628005 0.681543 0.614632 11.00000 -1.20000 AFIX 0 C16 1 0.393939 0.597011 0.609889 11.00000 0.02984 0.02533 = 0.02239 0.00262 -0.00626 -0.01531 AFIX 43 H16 2 0.375028 0.544958 0.605790 11.00000 -1.20000 AFIX 0 C17 1 0.919044 0.753435 0.196124 11.00000 0.02867 0.03073 = 0.01782 0.00178 -0.00277 -0.00990 AFIX 137 H17A 2 0.930280 0.694956 0.212593 11.00000 -1.50000 H17B 2 0.942218 0.756387 0.140534 11.00000 -1.50000 H17C 2 0.829756 0.782681 0.216959 11.00000 -1.50000 AFIX 0 C18 1 0.611202 0.667693 0.279511 11.00000 0.02974 0.02325 = 0.01551 0.00170 -0.01000 -0.01320 AFIX 43 H18 2 0.676793 0.677787 0.236358 11.00000 -1.20000 AFIX 0 C19 1 0.416588 0.637176 0.405717 11.00000 0.02028 0.01790 = 0.02551 0.00251 -0.00450 -0.00515 AFIX 43 H19 2 0.350555 0.626445 0.448306 11.00000 -1.20000 AFIX 0 C20 1 0.220897 0.830017 0.627400 11.00000 0.02773 0.03519 = 0.02541 -0.00165 -0.00846 -0.00171 AFIX 137 H20A 2 0.139989 0.817127 0.628483 11.00000 -1.50000 H20B 2 0.246462 0.865900 0.583491 11.00000 -1.50000 H20C 2 0.210385 0.858873 0.674148 11.00000 -1.50000 AFIX 0 C21 1 0.488901 0.879885 0.438019 11.00000 0.02038 0.01705 = 0.02577 -0.00181 0.00455 0.00303 AFIX 137 H21A 2 0.450988 0.834895 0.430545 11.00000 -1.50000 H21B 2 0.426306 0.933226 0.441352 11.00000 -1.50000 H21C 2 0.514250 0.869779 0.485115 11.00000 -1.50000 AFIX 0 C22 1 1.027591 0.580836 0.381990 11.00000 0.02645 0.01983 = 0.03712 -0.00650 -0.00617 -0.00213 AFIX 137 H22A 2 1.074814 0.604009 0.334845 11.00000 -1.50000 H22B 2 1.068558 0.521962 0.386678 11.00000 -1.50000 H22C 2 1.027372 0.611612 0.425400 11.00000 -1.50000 AFIX 0 C23 1 0.800261 0.557565 0.848019 11.00000 0.03183 0.01459 = 0.04131 0.00260 -0.01404 -0.00057 AFIX 137 H23A 2 0.842287 0.595987 0.812232 11.00000 -1.50000 H23B 2 0.849741 0.500239 0.836507 11.00000 -1.50000 H23C 2 0.794794 0.571100 0.899937 11.00000 -1.50000 AFIX 0 C24 1 0.572610 0.892421 0.293764 11.00000 0.02859 0.02583 = 0.02176 -0.00104 -0.01005 0.00445 AFIX 137 H24A 2 0.646580 0.899580 0.251930 11.00000 -1.50000 H24B 2 0.502057 0.941340 0.296319 11.00000 -1.50000 H24C 2 0.546487 0.842499 0.285101 11.00000 -1.50000 AFIX 0 C25 1 0.285838 0.632825 0.950879 11.00000 0.02667 0.02599 = 0.01646 0.00445 -0.00791 -0.01271 AFIX 43 H25 2 0.303810 0.645805 0.995284 11.00000 -1.20000 AFIX 0 C26 1 0.888202 0.588640 0.380478 11.00000 0.02154 0.00797 = 0.02250 -0.00008 -0.00689 -0.00151 C27 1 0.359301 0.653106 0.878586 11.00000 0.01337 0.01876 = 0.02160 0.00033 -0.00434 -0.00372 C28 1 0.662292 0.957104 0.379683 11.00000 0.02308 0.01149 = 0.04765 -0.00235 -0.01260 -0.00141 AFIX 137 H28A 2 0.682421 0.951675 0.428393 11.00000 -1.50000 H28B 2 0.598662 1.009160 0.378772 11.00000 -1.50000 H28C 2 0.739932 0.957750 0.338260 11.00000 -1.50000 AFIX 0 C29 1 0.886652 0.536319 0.313004 11.00000 0.03928 0.01795 = 0.01908 -0.00332 -0.00865 -0.00017 AFIX 137 H29A 2 0.798396 0.542028 0.312258 11.00000 -1.50000 H29B 2 0.925455 0.477499 0.319945 11.00000 -1.50000 H29C 2 0.935143 0.556885 0.264840 11.00000 -1.50000 AFIX 0 C30 1 0.328293 0.636260 0.813415 11.00000 0.02072 0.02937 = 0.02602 0.00945 -0.00600 -0.01482 AFIX 43 H30 2 0.375191 0.651719 0.764715 11.00000 -1.20000 AFIX 0 C31 1 1.122744 0.806865 0.456830 11.00000 0.02164 0.05625 = 0.03056 -0.00355 -0.01342 -0.01593 AFIX 137 H31A 2 1.049837 0.820537 0.502124 11.00000 -1.50000 H31B 2 1.195683 0.824061 0.464231 11.00000 -1.50000 H31C 2 1.145220 0.746623 0.448304 11.00000 -1.50000 AFIX 0 C32 1 0.513154 0.634448 0.269765 11.00000 0.04406 0.02309 = 0.02459 0.00402 -0.01825 -0.00459 AFIX 43 H32 2 0.513792 0.621400 0.220338 11.00000 -1.20000 AFIX 0 C33 1 0.416033 0.620782 0.331996 11.00000 0.03118 0.01987 = 0.03611 0.00241 -0.01916 -0.01092 AFIX 43 H33 2 0.348528 0.600212 0.324987 11.00000 -1.20000 AFIX 0 C34 1 1.190639 0.739815 0.187628 11.00000 0.03714 0.06426 = 0.01940 -0.00295 -0.00187 -0.00424 AFIX 137 H34A 2 1.252411 0.774080 0.182615 11.00000 -1.50000 H34B 2 1.196706 0.720646 0.137367 11.00000 -1.50000 H34C 2 1.209128 0.691530 0.220318 11.00000 -1.50000 AFIX 0 C35 1 0.185377 0.593126 0.957085 11.00000 0.02274 0.03994 = 0.03642 0.00560 -0.00616 -0.01771 AFIX 43 H35 2 0.137194 0.578619 1.005785 11.00000 -1.20000 AFIX 0 C36 1 0.411633 0.928627 0.875967 11.00000 0.03484 0.01828 = 0.05717 -0.00626 -0.01100 0.00008 AFIX 137 H36A 2 0.446381 0.928234 0.918992 11.00000 -1.50000 H36B 2 0.345081 0.979618 0.877086 11.00000 -1.50000 H36C 2 0.479999 0.926718 0.828368 11.00000 -1.50000 AFIX 0 C37 1 0.798053 0.674091 1.037611 11.00000 0.03592 0.04106 = 0.02550 0.00114 -0.01415 -0.01031 AFIX 137 H37A 2 0.837455 0.630958 0.998679 11.00000 -1.50000 H37B 2 0.766783 0.648009 1.086939 11.00000 -1.50000 H37C 2 0.861380 0.704304 1.040383 11.00000 -1.50000 AFIX 0 C38 1 1.001536 0.913444 0.187739 11.00000 0.05057 0.03982 = 0.02683 0.01579 -0.01578 -0.02719 AFIX 137 H38A 2 0.911147 0.941985 0.204177 11.00000 -1.50000 H38B 2 1.029986 0.909597 0.132226 11.00000 -1.50000 H38C 2 1.051863 0.944917 0.204567 11.00000 -1.50000 AFIX 0 C39 1 0.985961 0.973977 0.397455 11.00000 0.03753 0.02525 = 0.06467 -0.01056 -0.02289 -0.01224 AFIX 137 H39A 2 0.968182 1.003792 0.352272 11.00000 -1.50000 H39B 2 1.035996 1.002582 0.417663 11.00000 -1.50000 H39C 2 0.905384 0.972704 0.436099 11.00000 -1.50000 AFIX 0 C40 1 0.599112 0.844432 1.076454 11.00000 0.05073 0.03307 = 0.02653 -0.00718 -0.00411 -0.01412 AFIX 137 H40A 2 0.668561 0.872402 1.071159 11.00000 -1.50000 H40B 2 0.569245 0.826471 1.129311 11.00000 -1.50000 H40C 2 0.528584 0.883128 1.062081 11.00000 -1.50000 AFIX 0 C41 1 0.156331 0.575062 0.892458 11.00000 0.03398 0.05178 = 0.03182 -0.00059 -0.00407 -0.03130 AFIX 43 H41 2 0.088732 0.548437 0.897005 11.00000 -1.20000 AFIX 0 C42 1 1.237131 0.871124 0.301170 11.00000 0.02637 0.04371 = 0.03817 0.00588 -0.01183 -0.02047 AFIX 137 H42A 2 1.293492 0.815314 0.292220 11.00000 -1.50000 H42B 2 1.276805 0.906886 0.321945 11.00000 -1.50000 H42C 2 1.222915 0.894931 0.253136 11.00000 -1.50000 AFIX 0 C43 1 0.598971 0.502772 0.896138 11.00000 0.03664 0.01520 = 0.03294 0.00535 -0.00091 -0.00356 AFIX 137 H43A 2 0.590623 0.515986 0.948614 11.00000 -1.50000 H43B 2 0.650881 0.446045 0.884408 11.00000 -1.50000 H43C 2 0.514205 0.506704 0.890058 11.00000 -1.50000 AFIX 0 C44 1 0.228572 0.596790 0.820007 11.00000 0.04174 0.03944 = 0.02700 0.00056 -0.00997 -0.02031 AFIX 43 H44 2 0.209482 0.584614 0.775721 11.00000 -1.20000 AFIX 0 C45 1 0.293194 0.855128 0.816140 11.00000 0.04515 0.02278 = 0.05170 -0.00565 -0.03368 0.00142 AFIX 137 H45A 2 0.359206 0.853388 0.767500 11.00000 -1.50000 H45B 2 0.227692 0.907052 0.819300 11.00000 -1.50000 H45C 2 0.254216 0.807495 0.819906 11.00000 -1.50000 AFIX 0 C46 1 0.252962 0.854339 0.960100 11.00000 0.02784 0.02799 = 0.03638 -0.00078 0.00126 0.00489 AFIX 137 H46A 2 0.210556 0.808264 0.964534 11.00000 -1.50000 H46B 2 0.189526 0.907464 0.965148 11.00000 -1.50000 H46C 2 0.295318 0.849318 1.000302 11.00000 -1.50000 AFIX 0 C47 1 0.912507 0.845560 0.953067 11.00000 0.07626 0.07901 = 0.07706 -0.00211 -0.02151 -0.02303 AFIX 137 H47A 2 0.854345 0.857466 1.004199 11.00000 -1.50000 H47B 2 0.961626 0.888561 0.937766 11.00000 -1.50000 H47C 2 0.970930 0.790937 0.953032 11.00000 -1.50000 AFIX 0 C48 1 0.935715 0.818574 0.795526 11.00000 0.11272 0.11553 = 0.11366 -0.00421 -0.03026 -0.03148 AFIX 93 H48A 2 0.935554 0.773006 0.767292 11.00000 -1.20000 H48B 2 0.998540 0.850094 0.776552 11.00000 -1.20000 AFIX 0 C49 1 0.723391 0.959399 0.889087 11.00000 0.12229 0.12215 = 0.12547 0.00056 -0.03454 -0.02961 AFIX 137 H49A 2 0.719530 0.979054 0.838030 11.00000 -1.50000 H49B 2 0.765947 0.993841 0.909139 11.00000 -1.50000 H49C 2 0.636691 0.963487 0.922484 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_NP_66A_0m_a.res in P-1 REM R1 = 0.0650 for 6450 Fo > 4sig(Fo) and 0.1368 for all 10828 data REM 610 parameters refined using 18 restraints END WGHT 0.0324 21.5255 REM Highest difference peak 1.843, deepest hole -0.766, 1-sigma level 0.135 Q1 1 0.9773 0.7577 0.8129 11.00000 0.05 1.84 Q2 1 0.7639 0.9376 0.8192 11.00000 0.05 1.69 Q3 1 0.9198 0.8421 0.7866 11.00000 0.05 1.19 Q4 1 0.8547 0.8898 0.9528 11.00000 0.05 1.19 Q5 1 1.1619 0.6871 0.1372 11.00000 0.05 0.72 Q6 1 0.9361 0.8873 0.1285 11.00000 0.05 0.70 Q7 1 0.7926 0.6678 0.7482 11.00000 0.05 0.62 Q8 1 0.3892 1.0006 0.4687 11.00000 0.05 0.60 Q9 1 1.0417 0.7865 0.0401 11.00000 0.05 0.60 Q10 1 0.9388 0.8183 0.9502 11.00000 0.05 0.59 Q11 1 0.6082 0.8535 0.7474 11.00000 0.05 0.59 Q12 1 0.9391 0.8086 0.2245 11.00000 0.05 0.58 Q13 1 0.9244 0.7867 0.3488 11.00000 0.05 0.56 Q14 1 0.6226 0.6910 0.8799 11.00000 0.05 0.55 Q15 1 0.6378 0.8209 1.0041 11.00000 0.05 0.55 Q16 1 0.9433 0.4183 0.4687 11.00000 0.05 0.55 Q17 1 0.9984 0.6848 0.4367 11.00000 0.05 0.55 Q18 1 0.3347 0.6307 0.7070 11.00000 0.05 0.52 Q19 1 0.4160 0.6347 0.5304 11.00000 0.05 0.51 Q20 1 0.7247 0.9750 0.4906 11.00000 0.05 0.50 ; _shelx_res_checksum 13770 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 Br2 Br 0.90770(7) 0.68383(5) 0.62157(4) 0.0200(2) Uani 1 1 d . . Br1 Br 0.69549(8) 0.89571(5) 0.62416(4) 0.0235(2) Uani 1 1 d . . Cu2 Cu 0.83102(9) 0.78909(6) 0.52790(5) 0.0175(2) Uani 1 1 d . . Cu1 Cu 0.73310(9) 0.78163(6) 0.71639(5) 0.0193(2) Uani 1 1 d . . Si1 Si 0.6431(2) 0.75741(13) 0.84101(11) 0.0151(5) Uani 1 1 d . . Si4 Si 0.8625(2) 0.77844(13) 0.40130(12) 0.0152(5) Uani 1 1 d . . Si3 Si 0.6592(2) 0.74988(14) 1.01202(12) 0.0213(5) Uani 1 1 d . . Si6 Si 1.0242(2) 0.80380(14) 0.23117(12) 0.0211(5) Uani 1 1 d . . Si5 Si 1.0791(2) 0.86386(14) 0.37112(13) 0.0207(5) Uani 1 1 d . . Si2 Si 0.8178(2) 0.84502(16) 0.88438(15) 0.0327(6) Uani 1 1 d . . N1 N 0.4633(5) 0.7773(4) 0.8758(3) 0.0132(13) Uani 1 1 d . . N5 N 0.8336(6) 0.6807(4) 0.3707(3) 0.0151(14) Uani 1 1 d . . N2 N 0.5923(6) 0.6548(4) 0.8622(3) 0.0160(14) Uani 1 1 d . . N4 N 0.7139(5) 0.8053(4) 0.3689(3) 0.0132(13) Uani 1 1 d . . N3 N 0.7049(6) 0.7808(4) 0.9138(3) 0.0164(14) Uani 1 1 d . . N6 N 0.9905(6) 0.8096(4) 0.3317(3) 0.0160(14) Uani 1 1 d . . C1 C 0.6085(6) 0.8827(4) 0.3696(4) 0.0138(16) Uani 1 1 d . . C2 C 0.4497(7) 0.7512(5) 0.6208(4) 0.0197(18) Uani 1 1 d . . H2 H 0.4688 0.8032 0.6246 0.024 Uiso 1 1 calc R U C3 C 0.3240(7) 0.7489(5) 0.6213(4) 0.0165(17) Uani 1 1 d . . C4 C 0.6132(7) 0.6862(4) 0.3524(4) 0.0171(17) Uani 1 1 d . . C5 C 0.7189(7) 0.7228(4) 0.3629(4) 0.0130(16) Uani 1 1 d . . C6 C 0.5149(7) 0.6695(4) 0.4165(4) 0.0158(17) Uani 1 1 d . . H6 H 0.5156 0.6801 0.4663 0.019 Uiso 1 1 calc R U C7 C 0.5239(8) 0.6936(5) 1.0389(4) 0.027(2) Uani 1 1 d . . H7A H 0.4479 0.7299 1.0284 0.041 Uiso 1 1 calc R U H7B H 0.5047 0.6793 1.0931 0.041 Uiso 1 1 calc R U H7C H 0.5492 0.6425 1.0090 0.041 Uiso 1 1 calc R U C8 C 0.4680(7) 0.6945(5) 0.8732(4) 0.0146(17) Uani 1 1 d . . C9 C 0.8126(8) 0.5548(5) 0.4566(4) 0.0246(19) Uani 1 1 d . . H9A H 0.8153 0.5860 0.4990 0.037 Uiso 1 1 calc R U H9B H 0.8510 0.4956 0.4623 0.037 Uiso 1 1 calc R U H9C H 0.7238 0.5614 0.4567 0.037 Uiso 1 1 calc R U C10 C 0.2976(8) 0.6715(5) 0.6163(4) 0.026(2) Uani 1 1 d . . H10 H 0.2139 0.6689 0.6172 0.031 Uiso 1 1 calc R U C11 C 0.6648(7) 0.5660(5) 0.8407(4) 0.0198(18) Uani 1 1 d . . C12 C 0.3534(7) 0.8511(5) 0.8815(4) 0.0188(18) Uani 1 1 d . . C13 C 0.6720(8) 0.5480(5) 0.7592(4) 0.0243(19) Uani 1 1 d . . H13A H 0.5860 0.5512 0.7554 0.036 Uiso 1 1 calc R U H13B H 0.7252 0.4920 0.7450 0.036 Uiso 1 1 calc R U H13C H 0.7095 0.5892 0.7248 0.036 Uiso 1 1 calc R U C14 C 0.5172(8) 0.6003(5) 0.6096(4) 0.026(2) Uani 1 1 d . . H14 H 0.5819 0.5505 0.6059 0.031 Uiso 1 1 calc R U C15 C 0.5447(8) 0.6788(5) 0.6150(4) 0.0216(19) Uani 1 1 d . . H15 H 0.6280 0.6815 0.6146 0.026 Uiso 1 1 calc R U C16 C 0.3939(8) 0.5970(5) 0.6099(4) 0.0247(19) Uani 1 1 d . . H16 H 0.3750 0.5450 0.6058 0.030 Uiso 1 1 calc R U C17 C 0.9190(8) 0.7534(5) 0.1961(4) 0.026(2) Uani 1 1 d . . H17A H 0.9303 0.6950 0.2126 0.039 Uiso 1 1 calc R U H17B H 0.9422 0.7564 0.1405 0.039 Uiso 1 1 calc R U H17C H 0.8298 0.7827 0.2170 0.039 Uiso 1 1 calc R U C18 C 0.6112(8) 0.6677(5) 0.2795(4) 0.0209(18) Uani 1 1 d . . H18 H 0.6768 0.6778 0.2364 0.025 Uiso 1 1 calc R U C19 C 0.4166(7) 0.6372(5) 0.4057(5) 0.0217(19) Uani 1 1 d . . H19 H 0.3506 0.6264 0.4483 0.026 Uiso 1 1 calc R U C20 C 0.2209(8) 0.8300(5) 0.6274(5) 0.030(2) Uani 1 1 d . . H20A H 0.1400 0.8171 0.6285 0.045 Uiso 1 1 calc R U H20B H 0.2465 0.8659 0.5835 0.045 Uiso 1 1 calc R U H20C H 0.2104 0.8589 0.6741 0.045 Uiso 1 1 calc R U C21 C 0.4889(7) 0.8799(5) 0.4380(4) 0.0247(19) Uani 1 1 d . . H21A H 0.4510 0.8349 0.4305 0.037 Uiso 1 1 calc R U H21B H 0.4263 0.9332 0.4414 0.037 Uiso 1 1 calc R U H21C H 0.5142 0.8698 0.4851 0.037 Uiso 1 1 calc R U C22 C 1.0276(7) 0.5808(5) 0.3820(5) 0.029(2) Uani 1 1 d . . H22A H 1.0748 0.6040 0.3348 0.043 Uiso 1 1 calc R U H22B H 1.0686 0.5220 0.3867 0.043 Uiso 1 1 calc R U H22C H 1.0274 0.6116 0.4254 0.043 Uiso 1 1 calc R U C23 C 0.8003(8) 0.5576(5) 0.8480(5) 0.029(2) Uani 1 1 d . . H23A H 0.8423 0.5960 0.8122 0.044 Uiso 1 1 calc R U H23B H 0.8497 0.5002 0.8365 0.044 Uiso 1 1 calc R U H23C H 0.7948 0.5711 0.8999 0.044 Uiso 1 1 calc R U C24 C 0.5726(8) 0.8924(5) 0.2938(4) 0.027(2) Uani 1 1 d . . H24A H 0.6466 0.8996 0.2519 0.040 Uiso 1 1 calc R U H24B H 0.5021 0.9413 0.2963 0.040 Uiso 1 1 calc R U H24C H 0.5465 0.8425 0.2851 0.040 Uiso 1 1 calc R U C25 C 0.2858(7) 0.6328(5) 0.9509(4) 0.0217(18) Uani 1 1 d . . H25 H 0.3038 0.6458 0.9953 0.026 Uiso 1 1 calc R U C26 C 0.8882(7) 0.5886(4) 0.3805(4) 0.0175(17) Uani 1 1 d . . C27 C 0.3593(7) 0.6531(5) 0.8786(4) 0.0181(17) Uani 1 1 d . . C28 C 0.6623(8) 0.9571(5) 0.3797(5) 0.027(2) Uani 1 1 d . . H28A H 0.6824 0.9517 0.4284 0.041 Uiso 1 1 calc R U H28B H 0.5987 1.0092 0.3788 0.041 Uiso 1 1 calc R U H28C H 0.7399 0.9578 0.3383 0.041 Uiso 1 1 calc R U C29 C 0.8867(8) 0.5363(5) 0.3130(4) 0.026(2) Uani 1 1 d . . H29A H 0.7984 0.5420 0.3123 0.039 Uiso 1 1 calc R U H29B H 0.9255 0.4775 0.3199 0.039 Uiso 1 1 calc R U H29C H 0.9351 0.5569 0.2648 0.039 Uiso 1 1 calc R U C30 C 0.3283(7) 0.6363(5) 0.8134(5) 0.0244(19) Uani 1 1 d . . H30 H 0.3752 0.6517 0.7647 0.029 Uiso 1 1 calc R U C31 C 1.1227(8) 0.8069(6) 0.4568(5) 0.033(2) Uani 1 1 d . . H31A H 1.0498 0.8205 0.5021 0.050 Uiso 1 1 calc R U H31B H 1.1957 0.8241 0.4642 0.050 Uiso 1 1 calc R U H31C H 1.1452 0.7466 0.4483 0.050 Uiso 1 1 calc R U C32 C 0.5132(8) 0.6344(5) 0.2698(5) 0.030(2) Uani 1 1 d . . H32 H 0.5138 0.6214 0.2203 0.035 Uiso 1 1 calc R U C33 C 0.4160(8) 0.6208(5) 0.3320(5) 0.026(2) Uani 1 1 d . . H33 H 0.3485 0.6002 0.3250 0.031 Uiso 1 1 calc R U C34 C 1.1906(8) 0.7398(6) 0.1876(5) 0.043(3) Uani 1 1 d . . H34A H 1.2524 0.7741 0.1826 0.064 Uiso 1 1 calc R U H34B H 1.1967 0.7206 0.1374 0.064 Uiso 1 1 calc R U H34C H 1.2091 0.6915 0.2203 0.064 Uiso 1 1 calc R U C35 C 0.1854(8) 0.5931(5) 0.9571(5) 0.032(2) Uani 1 1 d . . H35 H 0.1372 0.5786 1.0058 0.038 Uiso 1 1 calc R U C36 C 0.4116(8) 0.9286(5) 0.8760(5) 0.038(2) Uani 1 1 d . . H36A H 0.4464 0.9282 0.9190 0.057 Uiso 1 1 calc R U H36B H 0.3451 0.9796 0.8771 0.057 Uiso 1 1 calc R U H36C H 0.4800 0.9267 0.8284 0.057 Uiso 1 1 calc R U C37 C 0.7981(8) 0.6741(5) 1.0376(5) 0.033(2) Uani 1 1 d . . H37A H 0.8375 0.6310 0.9987 0.049 Uiso 1 1 calc R U H37B H 0.7668 0.6480 1.0869 0.049 Uiso 1 1 calc R U H37C H 0.8614 0.7043 1.0404 0.049 Uiso 1 1 calc R U C38 C 1.0015(9) 0.9134(5) 0.1877(5) 0.036(2) Uani 1 1 d . . H38A H 0.9111 0.9420 0.2042 0.054 Uiso 1 1 calc R U H38B H 1.0300 0.9096 0.1322 0.054 Uiso 1 1 calc R U H38C H 1.0519 0.9449 0.2046 0.054 Uiso 1 1 calc R U C39 C 0.9860(8) 0.9740(5) 0.3975(6) 0.039(2) Uani 1 1 d . . H39A H 0.9682 1.0038 0.3523 0.059 Uiso 1 1 calc R U H39B H 1.0360 1.0026 0.4177 0.059 Uiso 1 1 calc R U H39C H 0.9054 0.9727 0.4361 0.059 Uiso 1 1 calc R U C40 C 0.5991(9) 0.8444(5) 1.0765(5) 0.037(2) Uani 1 1 d . . H40A H 0.6686 0.8724 1.0712 0.056 Uiso 1 1 calc R U H40B H 0.5692 0.8265 1.1293 0.056 Uiso 1 1 calc R U H40C H 0.5286 0.8831 1.0621 0.056 Uiso 1 1 calc R U C41 C 0.1563(8) 0.5751(6) 0.8925(5) 0.036(2) Uani 1 1 d . . H41 H 0.0887 0.5484 0.8970 0.044 Uiso 1 1 calc R U C42 C 1.2371(8) 0.8711(6) 0.3012(5) 0.034(2) Uani 1 1 d . . H42A H 1.2935 0.8153 0.2922 0.050 Uiso 1 1 calc R U H42B H 1.2768 0.9069 0.3219 0.050 Uiso 1 1 calc R U H42C H 1.2229 0.8949 0.2531 0.050 Uiso 1 1 calc R U C43 C 0.5990(8) 0.5028(5) 0.8961(5) 0.031(2) Uani 1 1 d . . H43A H 0.5906 0.5160 0.9486 0.046 Uiso 1 1 calc R U H43B H 0.6509 0.4460 0.8844 0.046 Uiso 1 1 calc R U H43C H 0.5142 0.5067 0.8901 0.046 Uiso 1 1 calc R U C44 C 0.2286(8) 0.5968(5) 0.8200(5) 0.034(2) Uani 1 1 d . . H44 H 0.2095 0.5846 0.7757 0.041 Uiso 1 1 calc R U C45 C 0.2932(9) 0.8551(5) 0.8161(5) 0.037(2) Uani 1 1 d . . H45A H 0.3592 0.8534 0.7675 0.055 Uiso 1 1 calc R U H45B H 0.2277 0.9071 0.8193 0.055 Uiso 1 1 calc R U H45C H 0.2542 0.8075 0.8199 0.055 Uiso 1 1 calc R U C46 C 0.2530(8) 0.8543(5) 0.9601(5) 0.035(2) Uani 1 1 d . . H46A H 0.2106 0.8083 0.9645 0.053 Uiso 1 1 calc R U H46B H 0.1895 0.9075 0.9651 0.053 Uiso 1 1 calc R U H46C H 0.2953 0.8493 1.0003 0.053 Uiso 1 1 calc R U C47 C 0.9125(12) 0.8456(8) 0.9531(7) 0.076(4) Uani 1 1 d . U H47A H 0.8543 0.8575 1.0042 0.115 Uiso 1 1 calc R U H47B H 0.9616 0.8886 0.9378 0.115 Uiso 1 1 calc R U H47C H 0.9709 0.7909 0.9530 0.115 Uiso 1 1 calc R U C48 C 0.9357(14) 0.8186(10) 0.7955(9) 0.113(5) Uani 1 1 d . U H48A H 0.9356 0.7730 0.7673 0.136 Uiso 1 1 calc R U H48B H 0.9985 0.8501 0.7766 0.136 Uiso 1 1 calc R U C49 C 0.7234(15) 0.9594(10) 0.8891(9) 0.123(6) Uani 1 1 d . U H49A H 0.7195 0.9791 0.8380 0.185 Uiso 1 1 calc R U H49B H 0.7659 0.9938 0.9091 0.185 Uiso 1 1 calc R U H49C H 0.6367 0.9635 0.9225 0.185 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 Br2 0.0218(4) 0.0189(4) 0.0164(4) 0.0033(3) -0.0042(3) -0.0017(3) Br1 0.0309(5) 0.0160(4) 0.0168(4) 0.0023(3) -0.0020(4) 0.0007(4) Cu2 0.0193(5) 0.0210(5) 0.0116(5) 0.0007(4) -0.0030(4) -0.0056(4) Cu1 0.0219(6) 0.0225(6) 0.0127(5) 0.0046(4) -0.0022(4) -0.0086(4) Si1 0.0163(12) 0.0162(11) 0.0124(11) 0.0014(9) -0.0014(9) -0.0067(9) Si4 0.0142(11) 0.0159(11) 0.0144(11) 0.0010(9) -0.0037(9) -0.0026(9) Si3 0.0246(13) 0.0239(13) 0.0172(12) 0.0005(10) -0.0062(10) -0.0089(10) Si6 0.0196(12) 0.0281(13) 0.0120(11) 0.0021(10) -0.0002(9) -0.0051(10) Si5 0.0178(12) 0.0227(13) 0.0233(12) 0.0009(10) -0.0069(10) -0.0064(10) Si2 0.0297(15) 0.0382(15) 0.0391(15) 0.0134(12) -0.0154(12) -0.0217(12) N1 0.016(3) 0.012(3) 0.011(3) -0.001(3) -0.001(3) -0.004(3) N5 0.017(4) 0.017(3) 0.011(3) 0.001(3) -0.006(3) -0.001(3) N2 0.015(4) 0.015(3) 0.016(3) 0.002(3) 0.000(3) -0.006(3) N4 0.017(3) 0.012(3) 0.010(3) 0.000(3) -0.004(3) -0.003(3) N3 0.024(4) 0.016(3) 0.013(3) 0.002(3) -0.008(3) -0.010(3) N6 0.015(3) 0.021(4) 0.011(3) -0.001(3) -0.001(3) -0.005(3) C1 0.009(4) 0.011(4) 0.018(4) 0.004(3) -0.003(3) 0.003(3) C2 0.030(5) 0.022(5) 0.009(4) 0.001(3) -0.006(3) -0.010(4) C3 0.022(5) 0.025(5) 0.004(4) -0.002(3) -0.006(3) -0.004(4) C4 0.020(4) 0.012(4) 0.019(4) -0.004(3) -0.006(3) -0.001(3) C5 0.019(4) 0.015(4) 0.004(4) 0.002(3) -0.001(3) -0.004(3) C6 0.020(4) 0.014(4) 0.018(4) 0.000(3) -0.010(3) -0.005(3) C7 0.036(5) 0.031(5) 0.013(4) 0.006(4) -0.007(4) -0.007(4) C8 0.012(4) 0.026(5) 0.004(4) 0.006(3) 0.000(3) -0.005(3) C9 0.029(5) 0.020(5) 0.021(4) 0.004(4) -0.007(4) -0.001(4) C10 0.022(5) 0.044(6) 0.015(4) 0.005(4) -0.005(4) -0.015(4) C11 0.018(4) 0.014(4) 0.023(4) 0.005(3) -0.002(3) -0.002(3) C12 0.018(4) 0.015(4) 0.022(4) -0.003(3) -0.008(3) 0.001(3) C13 0.028(5) 0.018(4) 0.025(5) -0.004(4) -0.003(4) -0.007(4) C14 0.029(5) 0.023(5) 0.022(5) 0.003(4) -0.003(4) -0.005(4) C15 0.019(4) 0.035(5) 0.011(4) 0.007(4) -0.004(3) -0.008(4) C16 0.030(5) 0.025(5) 0.022(5) 0.003(4) -0.006(4) -0.015(4) C17 0.029(5) 0.031(5) 0.018(4) 0.002(4) -0.003(4) -0.010(4) C18 0.030(5) 0.023(5) 0.016(4) 0.002(3) -0.010(4) -0.013(4) C19 0.020(5) 0.018(4) 0.026(5) 0.003(4) -0.005(4) -0.005(4) C20 0.028(5) 0.035(5) 0.025(5) -0.002(4) -0.008(4) -0.002(4) C21 0.020(5) 0.017(4) 0.026(5) -0.002(4) 0.005(4) 0.003(4) C22 0.026(5) 0.020(5) 0.037(5) -0.006(4) -0.006(4) -0.002(4) C23 0.032(5) 0.015(4) 0.041(5) 0.003(4) -0.014(4) -0.001(4) C24 0.029(5) 0.026(5) 0.022(5) -0.001(4) -0.010(4) 0.004(4) C25 0.027(5) 0.026(5) 0.016(4) 0.004(4) -0.008(4) -0.013(4) C26 0.022(4) 0.008(4) 0.022(4) 0.000(3) -0.007(3) -0.002(3) C27 0.013(4) 0.019(4) 0.022(4) 0.000(3) -0.004(3) -0.004(3) C28 0.023(5) 0.011(4) 0.048(6) -0.002(4) -0.013(4) -0.001(4) C29 0.039(5) 0.018(4) 0.019(4) -0.003(4) -0.009(4) 0.000(4) C30 0.021(5) 0.029(5) 0.026(5) 0.009(4) -0.006(4) -0.015(4) C31 0.022(5) 0.056(6) 0.031(5) -0.004(4) -0.013(4) -0.016(4) C32 0.044(6) 0.023(5) 0.025(5) 0.004(4) -0.018(4) -0.005(4) C33 0.031(5) 0.020(5) 0.036(5) 0.002(4) -0.019(4) -0.011(4) C34 0.037(6) 0.064(7) 0.019(5) -0.003(5) -0.002(4) -0.004(5) C35 0.023(5) 0.040(6) 0.036(5) 0.006(4) -0.006(4) -0.018(4) C36 0.035(6) 0.018(5) 0.057(6) -0.006(4) -0.011(5) 0.000(4) C37 0.036(5) 0.041(6) 0.025(5) 0.001(4) -0.014(4) -0.010(4) C38 0.051(6) 0.040(6) 0.027(5) 0.016(4) -0.016(4) -0.027(5) C39 0.038(6) 0.025(5) 0.065(7) -0.011(5) -0.023(5) -0.012(4) C40 0.051(6) 0.033(5) 0.027(5) -0.007(4) -0.004(4) -0.014(5) C41 0.034(5) 0.052(6) 0.032(5) -0.001(5) -0.004(4) -0.031(5) C42 0.026(5) 0.044(6) 0.038(5) 0.006(4) -0.012(4) -0.020(4) C43 0.037(5) 0.015(4) 0.033(5) 0.005(4) -0.001(4) -0.004(4) C44 0.042(6) 0.039(6) 0.027(5) 0.001(4) -0.010(4) -0.020(5) C45 0.045(6) 0.023(5) 0.052(6) -0.006(4) -0.034(5) 0.001(4) C46 0.028(5) 0.028(5) 0.036(5) -0.001(4) 0.001(4) 0.005(4) C47 0.076(4) 0.079(4) 0.077(4) -0.002(2) -0.022(2) -0.023(2) C48 0.113(6) 0.116(6) 0.114(6) -0.004(2) -0.030(2) -0.031(2) C49 0.122(6) 0.122(6) 0.125(6) 0.001(2) -0.035(3) -0.030(2) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 Cu2 Br2 Cu1 81.92(4) Cu1 Br1 Cu2 83.96(4) Si4 Cu2 Br1 133.62(7) Si4 Cu2 Br2 130.21(7) Br1 Cu2 Br2 95.84(4) Si1 Cu1 Br1 135.79(7) Si1 Cu1 Br2 128.08(7) Br1 Cu1 Br2 95.99(4) N3 Si1 N1 110.2(3) N3 Si1 N2 110.5(3) N1 Si1 N2 70.0(3) N3 Si1 Cu1 122.0(2) N1 Si1 Cu1 117.8(2) N2 Si1 Cu1 114.9(2) N3 Si1 C8 119.8(3) N1 Si1 C8 35.3(2) N2 Si1 C8 35.2(3) Cu1 Si1 C8 118.17(19) N6 Si4 N4 110.5(3) N6 Si4 N5 110.3(3) N4 Si4 N5 70.6(3) N6 Si4 Cu2 123.0(2) N4 Si4 Cu2 115.5(2) N5 Si4 Cu2 115.3(2) N6 Si4 C5 119.7(3) N4 Si4 C5 35.7(2) N5 Si4 C5 35.4(2) Cu2 Si4 C5 117.36(18) N3 Si3 C7 114.7(3) N3 Si3 C40 110.9(3) C7 Si3 C40 104.7(4) N3 Si3 C37 110.7(3) C7 Si3 C37 105.1(4) C40 Si3 C37 110.5(4) N6 Si6 C17 116.1(3) N6 Si6 C34 111.1(3) C17 Si6 C34 104.2(4) N6 Si6 C38 110.1(4) C17 Si6 C38 104.1(4) C34 Si6 C38 110.9(4) N6 Si5 C39 110.7(3) N6 Si5 C42 112.0(3) C39 Si5 C42 107.1(4) N6 Si5 C31 112.0(3) C39 Si5 C31 110.1(4) C42 Si5 C31 104.7(4) C48 Si2 N3 115.6(6) C48 Si2 C47 104.3(6) N3 Si2 C47 114.0(4) C48 Si2 C49 113.3(7) N3 Si2 C49 107.7(5) C47 Si2 C49 101.1(6) C8 N1 C12 130.0(6) C8 N1 Si1 91.3(4) C12 N1 Si1 136.2(5) C5 N5 C26 131.7(6) C5 N5 Si4 91.0(4) C26 N5 Si4 133.5(5) C8 N2 C11 132.5(6) C8 N2 Si1 91.1(4) C11 N2 Si1 131.5(5) C5 N4 C1 131.7(6) C5 N4 Si4 90.8(4) C1 N4 Si4 135.6(5) Si1 N3 Si2 115.1(3) Si1 N3 Si3 126.3(3) Si2 N3 Si3 118.6(3) Si4 N6 Si6 126.7(4) Si4 N6 Si5 113.4(3) Si6 N6 Si5 119.4(3) N4 C1 C28 106.1(6) N4 C1 C24 110.9(6) C28 C1 C24 109.7(6) N4 C1 C21 110.7(5) C28 C1 C21 108.9(6) C24 C1 C21 110.5(6) C15 C2 C3 121.2(7) C15 C2 H2 119.4 C3 C2 H2 119.4 C10 C3 C2 118.5(7) C10 C3 C20 121.4(7) C2 C3 C20 120.1(7) C18 C4 C6 118.7(7) C18 C4 C5 120.8(7) C6 C4 C5 120.5(6) N5 C5 N4 106.3(6) N5 C5 C4 127.4(6) N4 C5 C4 126.3(6) N5 C5 Si4 53.7(4) N4 C5 Si4 53.5(4) C4 C5 Si4 170.1(5) C19 C6 C4 119.8(7) C19 C6 H6 120.1 C4 C6 H6 120.1 Si3 C7 H7A 109.5 Si3 C7 H7B 109.5 H7A C7 H7B 109.5 Si3 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 N2 C8 N1 106.0(6) N2 C8 C27 125.8(7) N1 C8 C27 128.2(6) N2 C8 Si1 53.7(3) N1 C8 Si1 53.4(3) C27 C8 Si1 169.6(5) C26 C9 H9A 109.5 C26 C9 H9B 109.5 H9A C9 H9B 109.5 C26 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C3 C10 C16 120.9(8) C3 C10 H10 119.5 C16 C10 H10 119.5 N2 C11 C13 110.8(6) N2 C11 C23 106.7(6) C13 C11 C23 109.9(6) N2 C11 C43 110.4(6) C13 C11 C43 109.5(6) C23 C11 C43 109.6(6) N1 C12 C45 112.4(6) N1 C12 C46 111.3(6) C45 C12 C46 111.8(7) N1 C12 C36 105.1(6) C45 C12 C36 108.8(7) C46 C12 C36 107.0(7) C11 C13 H13A 109.5 C11 C13 H13B 109.5 H13A C13 H13B 109.5 C11 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C16 C14 C15 119.5(8) C16 C14 H14 120.3 C15 C14 H14 120.3 C2 C15 C14 120.0(8) C2 C15 H15 120.0 C14 C15 H15 120.0 C14 C16 C10 119.9(8) C14 C16 H16 120.1 C10 C16 H16 120.1 Si6 C17 H17A 109.5 Si6 C17 H17B 109.5 H17A C17 H17B 109.5 Si6 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C32 C18 C4 120.9(7) C32 C18 H18 119.6 C4 C18 H18 119.6 C33 C19 C6 120.2(7) C33 C19 H19 119.9 C6 C19 H19 119.9 C3 C20 H20A 109.5 C3 C20 H20B 109.5 H20A C20 H20B 109.5 C3 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C1 C21 H21A 109.5 C1 C21 H21B 109.5 H21A C21 H21B 109.5 C1 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C26 C22 H22A 109.5 C26 C22 H22B 109.5 H22A C22 H22B 109.5 C26 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C11 C23 H23A 109.5 C11 C23 H23B 109.5 H23A C23 H23B 109.5 C11 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C1 C24 H24A 109.5 C1 C24 H24B 109.5 H24A C24 H24B 109.5 C1 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C27 C25 C35 119.9(7) C27 C25 H25 120.1 C35 C25 H25 120.1 N5 C26 C22 106.0(6) N5 C26 C9 111.0(6) C22 C26 C9 109.2(6) N5 C26 C29 111.4(6) C22 C26 C29 110.1(6) C9 C26 C29 109.1(6) C30 C27 C25 119.3(7) C30 C27 C8 121.7(6) C25 C27 C8 119.0(7) C1 C28 H28A 109.5 C1 C28 H28B 109.5 H28A C28 H28B 109.5 C1 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C26 C29 H29A 109.5 C26 C29 H29B 109.5 H29A C29 H29B 109.5 C26 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C44 C30 C27 120.4(7) C44 C30 H30 119.8 C27 C30 H30 119.8 Si5 C31 H31A 109.5 Si5 C31 H31B 109.5 H31A C31 H31B 109.5 Si5 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C33 C32 C18 120.1(8) C33 C32 H32 119.9 C18 C32 H32 119.9 C32 C33 C19 120.4(8) C32 C33 H33 119.8 C19 C33 H33 119.8 Si6 C34 H34A 109.5 Si6 C34 H34B 109.5 H34A C34 H34B 109.5 Si6 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C41 C35 C25 120.7(8) C41 C35 H35 119.6 C25 C35 H35 119.6 C12 C36 H36A 109.5 C12 C36 H36B 109.5 H36A C36 H36B 109.5 C12 C36 H36C 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 Si3 C37 H37A 109.5 Si3 C37 H37B 109.5 H37A C37 H37B 109.5 Si3 C37 H37C 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 Si6 C38 H38A 109.5 Si6 C38 H38B 109.5 H38A C38 H38B 109.5 Si6 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 Si3 C40 H40A 109.5 Si3 C40 H40B 109.5 H40A C40 H40B 109.5 Si3 C40 H40C 109.5 H40A C40 H40C 109.5 H40B C40 H40C 109.5 C35 C41 C44 119.4(8) C35 C41 H41 120.3 C44 C41 H41 120.3 Si5 C42 H42A 109.5 Si5 C42 H42B 109.5 H42A C42 H42B 109.5 Si5 C42 H42C 109.5 H42A C42 H42C 109.5 H42B C42 H42C 109.5 C11 C43 H43A 109.5 C11 C43 H43B 109.5 H43A C43 H43B 109.5 C11 C43 H43C 109.5 H43A C43 H43C 109.5 H43B C43 H43C 109.5 C30 C44 C41 120.2(8) C30 C44 H44 119.9 C41 C44 H44 119.9 C12 C45 H45A 109.5 C12 C45 H45B 109.5 H45A C45 H45B 109.5 C12 C45 H45C 109.5 H45A C45 H45C 109.5 H45B C45 H45C 109.5 C12 C46 H46A 109.5 C12 C46 H46B 109.5 H46A C46 H46B 109.5 C12 C46 H46C 109.5 H46A C46 H46C 109.5 H46B C46 H46C 109.5 Si2 C47 H47A 109.5 Si2 C47 H47B 109.5 H47A C47 H47B 109.5 Si2 C47 H47C 109.5 H47A C47 H47C 109.5 H47B C47 H47C 109.5 Si2 C48 H48A 120.0 Si2 C48 H48B 120.0 H48A C48 H48B 120.0 Si2 C49 H49A 109.5 Si2 C49 H49B 109.5 H49A C49 H49B 109.5 Si2 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 Br2 Cu2 2.4822(11) Br2 Cu1 2.4828(12) Br1 Cu1 2.4297(12) Br1 Cu2 2.4360(12) Cu2 Si4 2.221(2) Cu1 Si1 2.222(2) Si1 N3 1.749(6) Si1 N1 1.852(6) Si1 N2 1.858(6) Si1 C8 2.306(7) Si4 N6 1.743(6) Si4 N4 1.842(6) Si4 N5 1.844(6) Si4 C5 2.290(7) Si3 N3 1.763(6) Si3 C7 1.862(8) Si3 C40 1.864(8) Si3 C37 1.865(8) Si6 N6 1.747(6) Si6 C17 1.840(8) Si6 C34 1.851(9) Si6 C38 1.874(8) Si5 N6 1.777(6) Si5 C39 1.850(8) Si5 C42 1.855(8) Si5 C31 1.863(8) Si2 C48 1.751(15) Si2 N3 1.754(6) Si2 C47 1.842(11) Si2 C49 1.887(15) N1 C8 1.333(9) N1 C12 1.468(9) N5 C5 1.326(9) N5 C26 1.484(9) N2 C8 1.330(9) N2 C11 1.486(9) N4 C5 1.336(9) N4 C1 1.487(9) C1 C28 1.511(10) C1 C24 1.519(10) C1 C21 1.528(9) C2 C15 1.357(10) C2 C3 1.395(10) C2 H2 0.9300 C3 C10 1.369(11) C3 C20 1.503(10) C4 C18 1.379(10) C4 C6 1.395(10) C4 C5 1.493(10) C6 C19 1.381(10) C6 H6 0.9300 C7 H7A 0.9600 C7 H7B 0.9600 C7 H7C 0.9600 C8 C27 1.488(10) C9 C26 1.523(10) C9 H9A 0.9600 C9 H9B 0.9600 C9 H9C 0.9600 C10 C16 1.389(11) C10 H10 0.9300 C11 C13 1.498(10) C11 C23 1.511(11) C11 C43 1.534(10) C12 C45 1.503(11) C12 C46 1.519(10) C12 C36 1.528(11) C13 H13A 0.9600 C13 H13B 0.9600 C13 H13C 0.9600 C14 C16 1.374(11) C14 C15 1.393(11) C14 H14 0.9300 C15 H15 0.9300 C16 H16 0.9300 C17 H17A 0.9600 C17 H17B 0.9600 C17 H17C 0.9600 C18 C32 1.379(11) C18 H18 0.9300 C19 C33 1.378(11) 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 C26 1.521(10) 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 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 C25 C27 1.382(10) C25 C35 1.385(10) C25 H25 0.9300 C26 C29 1.543(10) C27 C30 1.380(10) C28 H28A 0.9600 C28 H28B 0.9600 C28 H28C 0.9600 C29 H29A 0.9600 C29 H29B 0.9600 C29 H29C 0.9600 C30 C44 1.374(11) C30 H30 0.9300 C31 H31A 0.9600 C31 H31B 0.9600 C31 H31C 0.9600 C32 C33 1.353(11) C32 H32 0.9300 C33 H33 0.9300 C34 H34A 0.9600 C34 H34B 0.9600 C34 H34C 0.9600 C35 C41 1.366(11) C35 H35 0.9300 C36 H36A 0.9600 C36 H36B 0.9600 C36 H36C 0.9600 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 C44 1.387(11) C41 H41 0.9300 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 H44 0.9300 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 0.9300 C48 H48B 0.9300 C49 H49A 0.9600 C49 H49B 0.9600 C49 H49C 0.9600