#------------------------------------------------------------------------------ #$Date: 2020-10-06 11:48:21 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257536 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705160.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_7705160 loop_ _publ_author_name 'He, Zhiyuan' 'Xue, Xiaolian' 'Liu, Yilan' 'Yu, Na' 'Krogman, Jeremy P.' _publ_section_title ; Aminolysis of bis[bis(trimethylsilyl)amido]-manganese, -iron, and -cobalt for the synthesis of mono- and bis-silylene complexes. ; _journal_issue 36 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 12586 _journal_page_last 12591 _journal_paper_doi 10.1039/d0dt00570c _journal_volume 49 _journal_year 2020 _chemical_formula_moiety 'C36 H52 Cl2 Co N4 Si2, 0.5(Cl6 Co2), 2(C6 H6)' _chemical_formula_sum 'C48 H64 Cl5 Co2 N4 Si2' _chemical_formula_weight 1048.32 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-01-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-14 deposited with the CCDC. 2020-08-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 117.706(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 26.502(2) _cell_length_b 13.2285(9) _cell_length_c 18.1814(15) _cell_measurement_reflns_used 9956 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.369 _cell_measurement_theta_min 2.530 _cell_volume 5643.2(7) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 149.99 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.983 _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 0.0455 _diffrn_reflns_av_unetI/netI 0.0303 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.983 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 36261 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.983 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.020 _diffrn_reflns_theta_min 2.309 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.900 _exptl_absorpt_correction_T_max 0.0276 _exptl_absorpt_correction_T_min 0.0104 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0866 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.3768. The \l/2 correction factor is Not present.' _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.234 _exptl_crystal_description trapezoid _exptl_crystal_F_000 2188 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Benzene' _exptl_crystal_size_max 0.231 _exptl_crystal_size_mid 0.183 _exptl_crystal_size_min 0.151 _refine_diff_density_max 2.130 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.099 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 346 _refine_ls_number_reflns 5730 _refine_ls_number_restraints 72 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0966 _refine_ls_R_factor_gt 0.0740 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1451P)^2^+14.0619P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2220 _refine_ls_wR_factor_ref 0.2481 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4111 _reflns_number_total 5730 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt00570c2.cif _cod_data_source_block 5 _cod_depositor_comments 'Adding full bibliography for 7705159--7705168.cif.' _cod_original_cell_volume 5643.3(8) _cod_database_code 7705160 _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_estimated_absorpt_t_max 0.876 _shelx_estimated_absorpt_t_min 0.819 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid body (RIGU) restrains C26, H26, C27, H27, C28, H28, C29, H29, C30, H30, C31, H31 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C26A, H26A, C27A, H27A, C28A, H28A, C29A, H29A, C30A, H30A, C31A, H31A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3. Others Sof(C29A)=Sof(H29A)=Sof(C28A)=Sof(H28A)=Sof(C27A)=Sof(H27A)=Sof(C26A)= Sof(H26A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=1-FVAR(1) Sof(C26)=Sof(H26)=Sof(C31)=Sof(H31)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)= Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=FVAR(1) 4.a Ternary CH refined with riding coordinates: C23(H23), C24(H24), C25(H25) 4.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C26(H26), C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C29A(H29A), C28A(H28A), C27A(H27A), C26A(H26A), C31A(H31A), C30A(H30A) 4.c Fitted hexagon refined as free rotating group: C26(C31,C30,C29,C28,C27), C29A(C28A,C27A,C26A,C31A,C30A) 4.d Idealised Me refined as rotating group: C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B, H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C) ; _shelx_res_file ; mo_hzy2231_0m.res created by SHELXL-2014/7 TITL mo_hzy2231_0m_a.res in C2/m REM Old TITL mo_hzy2231_0m in C2/m REM SHELXT solution in C2/m REM R1 0.237, Rweak 0.017, Alpha 0.048, Orientation as input REM Formula found by SHELXT: C47 N5 Si Cl5 Co3 CELL 0.71073 26.5024 13.2285 18.1814 90 117.706 90 ZERR 4 0.0023 0.0009 0.0015 0 0.002 0 LATT 7 SYMM -X,+Y,-Z SFAC C H Cl Co N Si UNIT 192 256 20 8 16 8 RIGU C26 H26 C27 H27 C28 H28 C29 H29 C30 H30 C31 H31 RIGU C26A H26A C27A H27A C28A H28A C29A H29A C30A H30A C31A H31A L.S. 10 PLAN 10 SIZE 0.151 0.183 0.231 TEMP -123.16 list 4 ABIN fmap 2 53 acta REM REM REM WGHT 0.145100 14.061913 FVAR 0.26888 0.69742 CO1 4 0.452852 0.500000 0.778189 10.50000 0.04501 0.11743 = 0.04368 0.00000 0.01770 0.00000 CO2 4 0.058530 0.500000 0.082826 10.50000 0.04746 0.05340 = 0.07161 0.00000 0.02557 0.00000 CL1 3 0.514780 0.500000 0.640802 10.50000 0.05133 0.48275 = 0.06818 0.00000 0.03416 0.00000 CL2 3 0.295532 0.500000 0.616679 10.50000 0.05124 0.07736 = 0.04730 0.00000 0.02129 0.00000 CL3 3 0.137880 0.500000 0.068879 10.50000 0.04843 0.05419 = 0.07859 0.00000 0.03035 0.00000 CL4 3 0.068342 0.500000 0.215758 10.50000 0.04670 0.05128 = 0.05721 0.00000 0.02893 0.00000 CL5 3 0.000000 0.364906 0.000000 10.50000 0.04205 0.04545 = 0.07354 0.00000 0.01841 0.00000 SI1 6 0.438505 0.500000 0.651942 10.50000 0.04451 0.21575 = 0.04660 0.00000 0.02153 0.00000 SI2 6 0.362845 0.500000 0.739114 10.50000 0.04885 0.05757 = 0.04606 0.00000 0.02408 0.00000 N1 5 0.395026 0.580830 0.562647 11.00000 0.05957 0.17878 = 0.04745 0.00447 0.02340 -0.02623 N2 5 0.333088 0.419404 0.791822 11.00000 0.05879 0.04202 = 0.05269 -0.00017 0.02948 0.00243 C1 1 0.372948 0.500000 0.514702 10.50000 0.04645 0.16715 = 0.04752 0.00000 0.02205 0.00000 C2 1 0.334441 0.500000 0.424177 10.50000 0.05576 0.15127 = 0.04279 0.00000 0.02051 0.00000 C3 1 0.274438 0.500000 0.391655 10.50000 0.05579 0.08583 = 0.07219 0.00000 0.01960 0.00000 AFIX 43 H3 2 0.257216 0.500000 0.427272 10.50000 -1.20000 AFIX 0 C4 1 0.241598 0.500000 0.305733 10.50000 0.06161 0.04803 = 0.10010 0.00000 -0.00049 0.00000 AFIX 43 H4 2 0.201215 0.500000 0.282129 10.50000 -1.20000 AFIX 0 C5 1 0.266646 0.500000 0.254596 10.50000 0.11882 0.04791 = 0.05340 0.00000 0.01934 0.00000 AFIX 43 H5 2 0.243547 0.500000 0.196028 10.50000 -1.20000 AFIX 0 C6 1 0.323045 0.500000 0.286503 10.50000 0.11102 0.10774 = 0.04868 0.00000 0.02927 0.00000 AFIX 43 H6 2 0.339587 0.500000 0.250023 10.50000 -1.20000 AFIX 0 C7 1 0.357255 0.500000 0.368680 10.50000 0.08290 0.16563 = 0.05701 0.00000 0.03667 0.00000 AFIX 43 H7 2 0.397429 0.500000 0.389414 10.50000 -1.20000 AFIX 0 C8 1 0.389912 0.690280 0.543573 11.00000 0.10178 0.17952 = 0.05333 -0.00019 0.03324 -0.06840 C9 1 0.328172 0.726832 0.513982 11.00000 0.11124 0.12835 = 0.08034 0.01848 0.01120 -0.05073 AFIX 137 H9A 2 0.302953 0.694360 0.461004 11.00000 -1.50000 H9B 2 0.326437 0.800358 0.506604 11.00000 -1.50000 H9C 2 0.315924 0.708989 0.555550 11.00000 -1.50000 AFIX 0 C10 1 0.410046 0.716422 0.479687 11.00000 0.23048 0.23206 = 0.09834 -0.03667 0.11301 -0.12383 AFIX 137 H10A 2 0.445243 0.679423 0.492705 11.00000 -1.50000 H10B 2 0.417241 0.789252 0.481220 11.00000 -1.50000 H10C 2 0.380581 0.697374 0.424119 11.00000 -1.50000 AFIX 0 C11 1 0.429062 0.745254 0.625103 11.00000 0.10393 0.22651 = 0.07171 -0.02121 0.03583 -0.08586 AFIX 137 H11A 2 0.413803 0.737522 0.664621 11.00000 -1.50000 H11B 2 0.430898 0.817217 0.613768 11.00000 -1.50000 H11C 2 0.467393 0.716001 0.648793 11.00000 -1.50000 AFIX 0 C12 1 0.318143 0.500000 0.820771 10.50000 0.04956 0.04304 = 0.04712 0.00000 0.02260 0.00000 C13 1 0.291324 0.500000 0.877012 10.50000 0.05472 0.03657 = 0.05236 0.00000 0.02770 0.00000 C14 1 0.326645 0.500000 0.962975 10.50000 0.05658 0.05141 = 0.05304 0.00000 0.02906 0.00000 AFIX 43 H14 2 0.366886 0.500000 0.984477 10.50000 -1.20000 AFIX 0 C15 1 0.303381 0.500000 1.015815 10.50000 0.08159 0.06478 = 0.06316 0.00000 0.04579 0.00000 AFIX 43 H15 2 0.327435 0.500000 1.074148 10.50000 -1.20000 AFIX 0 C16 1 0.244005 0.500000 0.984351 10.50000 0.08398 0.06252 = 0.08844 0.00000 0.06500 0.00000 AFIX 43 H16 2 0.227704 0.500000 1.021133 10.50000 -1.20000 AFIX 0 C17 1 0.209607 0.500000 0.899902 10.50000 0.05626 0.05982 = 0.09917 0.00000 0.04479 0.00000 AFIX 43 H17 2 0.169366 0.500000 0.878392 10.50000 -1.20000 AFIX 0 C18 1 0.232903 0.500000 0.845951 10.50000 0.05250 0.04632 = 0.06580 0.00000 0.02774 0.00000 AFIX 43 H18 2 0.208782 0.500000 0.787638 10.50000 -1.20000 AFIX 0 C19 1 0.319811 0.309970 0.793720 11.00000 0.08469 0.03896 = 0.06931 0.00093 0.04157 0.00235 C20 1 0.332752 0.276531 0.880963 11.00000 0.16490 0.05027 = 0.08897 0.00949 0.06905 0.00723 AFIX 137 H20A 2 0.372444 0.292717 0.919809 11.00000 -1.50000 H20B 2 0.326788 0.203452 0.881270 11.00000 -1.50000 H20C 2 0.307342 0.311927 0.897902 11.00000 -1.50000 AFIX 0 C21 1 0.256827 0.293103 0.735098 11.00000 0.08828 0.05338 = 0.11297 -0.01991 0.05340 -0.01758 AFIX 137 H21A 2 0.233857 0.329394 0.755991 11.00000 -1.50000 H21B 2 0.248254 0.220686 0.731888 11.00000 -1.50000 H21C 2 0.247827 0.318373 0.679679 11.00000 -1.50000 AFIX 0 C22 1 0.355855 0.252353 0.763579 11.00000 0.09726 0.05090 = 0.10408 -0.01174 0.05768 0.00726 AFIX 137 H22A 2 0.345642 0.272918 0.706580 11.00000 -1.50000 H22B 2 0.349099 0.179687 0.764836 11.00000 -1.50000 H22C 2 0.396214 0.267063 0.799760 11.00000 -1.50000 AFIX 0 C23 1 0.475957 0.552989 0.898474 11.00000 0.05538 0.13507 = 0.04540 -0.00360 0.01526 0.00158 AFIX 13 H23 2 0.446565 0.588947 0.908586 11.00000 -1.20000 AFIX 0 C24 1 0.506726 0.607997 0.868467 11.00000 0.05748 0.12757 = 0.05670 -0.00420 0.01398 -0.00430 AFIX 13 H24 2 0.499647 0.682063 0.857538 11.00000 -1.20000 AFIX 0 C25 1 0.537476 0.553240 0.834663 11.00000 0.04788 0.17252 = 0.05498 0.01464 0.01044 -0.01612 AFIX 13 H25 2 0.551822 0.589960 0.800017 11.00000 -1.20000 AFIX 66 PART 1 C26 1 0.163509 0.227592 0.843621 21.00000 0.07727 0.07526 = 0.05589 -0.00513 0.04262 -0.01261 AFIX 43 H26 2 0.195909 0.187256 0.854602 21.00000 -1.20000 AFIX 65 C31 1 0.126308 0.255828 0.762571 21.00000 0.06433 0.08299 = 0.05880 -0.00661 0.03023 -0.01997 AFIX 43 H31 2 0.133283 0.234790 0.718157 21.00000 -1.20000 AFIX 65 C30 1 0.078902 0.314846 0.746505 21.00000 0.06601 0.10024 = 0.08246 -0.00322 0.03623 -0.01488 AFIX 43 H30 2 0.053477 0.334143 0.691111 21.00000 -1.20000 AFIX 65 C29 1 0.068696 0.345629 0.811489 21.00000 0.07811 0.08210 = 0.09041 -0.00601 0.04666 -0.00929 AFIX 43 H29 2 0.036296 0.385965 0.800508 21.00000 -1.20000 AFIX 65 C28 1 0.105896 0.317393 0.892540 21.00000 0.08180 0.07249 = 0.09139 -0.00939 0.05212 -0.00756 AFIX 43 H28 2 0.098921 0.338432 0.936953 21.00000 -1.20000 AFIX 65 C27 1 0.153303 0.258376 0.908607 21.00000 0.08796 0.07229 = 0.06027 -0.00829 0.04605 -0.01206 AFIX 43 H27 2 0.178727 0.239079 0.964001 21.00000 -1.20000 AFIX 66 PART 0 PART 2 C29A 1 0.082004 0.351056 0.855083 -21.00000 0.08977 0.06864 = 0.04992 -0.01503 0.04391 -0.00599 AFIX 43 H29A 2 0.060939 0.389716 0.875447 -21.00000 -1.20000 AFIX 65 C28A 1 0.131462 0.301505 0.910308 -21.00000 0.09528 0.07580 = 0.07376 0.00168 0.04320 -0.00286 AFIX 43 H28A 2 0.144199 0.306300 0.968416 -21.00000 -1.20000 AFIX 65 C27A 1 0.162284 0.244940 0.880513 -21.00000 0.09590 0.06569 = 0.09690 -0.00560 0.05859 -0.01369 AFIX 43 H27A 2 0.196086 0.211074 0.918257 -21.00000 -1.20000 AFIX 65 C26A 1 0.143648 0.237924 0.795493 -21.00000 0.08720 0.07731 = 0.09435 -0.00939 0.05600 -0.01127 AFIX 43 H26A 2 0.164713 0.199264 0.775129 -21.00000 -1.20000 AFIX 65 C31A 1 0.094190 0.287474 0.740267 -21.00000 0.09503 0.09403 = 0.07430 -0.01959 0.05981 0.00077 AFIX 43 H31A 2 0.081453 0.282679 0.682159 -21.00000 -1.20000 AFIX 65 C30A 1 0.063368 0.344040 0.770061 -21.00000 0.08697 0.09134 = 0.05125 -0.01454 0.04260 0.00206 AFIX 43 H30A 2 0.029566 0.377906 0.732316 -21.00000 -1.20000 AFIX 0 HKLF 4 REM mo_hzy2231_0m_a.res in C2/m REM R1 = 0.0740 for 4111 Fo > 4sig(Fo) and 0.0966 for all 5730 data REM 346 parameters refined using 72 restraints END WGHT 0.1417 15.0467 REM Highest difference peak 2.130, deepest hole -0.775, 1-sigma level 0.099 Q1 1 0.0745 0.5000 0.0236 10.50000 0.05 0.66 Q2 1 -0.0206 0.4197 -0.0746 11.00000 0.05 0.56 Q3 1 0.5189 0.4476 0.6401 11.00000 0.05 0.54 Q4 1 0.4225 0.5000 0.9213 10.50000 0.05 0.42 Q5 1 0.4391 0.5000 0.7268 10.50000 0.05 0.40 Q6 1 0.2178 0.5000 0.2470 10.50000 0.05 0.35 Q7 1 0.2785 0.5000 1.0058 10.50000 0.05 0.34 Q8 1 0.2159 0.5000 0.3327 10.50000 0.05 0.34 Q9 1 0.5588 0.5000 0.8799 10.50000 0.05 0.32 Q10 1 0.2982 0.5000 0.4059 10.50000 0.05 0.31 ; _shelx_res_checksum 42045 _shelx_fab_file ; -32 0 7 -0.0605 -0.0695 -32 0 8 -0.3937 0.0499 -32 0 9 0.0369 -0.0426 -32 0 10 0.5518 0.0285 -32 0 11 -0.8824 0.0152 -32 0 12 0.7636 -0.0661 -32 0 13 -0.1421 0.0729 -32 0 14 -0.6219 -0.0233 -32 2 7 0.3473 -0.0902 -32 2 8 -0.3363 0.0301 -32 2 9 -0.0026 0.0018 -32 2 10 0.1603 -0.0287 -32 2 11 -0.1935 0.0625 -32 2 12 0.3029 -0.0862 -32 2 13 -0.2090 0.0877 -31 1 4 -2.1026 -0.0891 -31 1 5 1.9658 0.1633 -31 1 6 -0.9023 -0.1307 -31 1 7 -0.1833 0.0284 -31 1 8 0.7174 0.0440 -31 1 9 -0.7775 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18 12 1 0.5714 -0.0151 18 12 2 -0.9730 0.0495 19 1 1 -2.5481 0.0045 19 1 2 1.2729 -0.0920 19 1 3 1.2351 0.0783 19 1 4 -2.8634 -0.0031 19 1 5 2.8094 -0.0435 19 1 6 -1.6015 0.0348 19 1 7 -0.1603 -0.0113 19 1 8 1.8071 0.0006 19 1 9 -2.2896 0.0080 19 1 10 1.2345 -0.0197 19 3 0 1.4128 0.0848 19 3 1 -0.9751 -0.0089 19 3 2 0.0979 -0.0301 19 3 3 0.6393 -0.0001 19 3 4 -0.9342 0.0342 19 3 5 1.1499 -0.0041 19 3 6 -1.3641 -0.0609 19 3 7 0.9889 0.0736 19 3 8 0.0890 -0.0085 19 3 9 -0.8788 -0.0669 19 5 1 2.7199 0.0303 19 5 2 -3.1639 -0.0302 19 5 3 1.5460 -0.0009 19 5 4 0.4675 0.0281 19 5 5 -1.0048 -0.0205 19 5 6 0.0926 -0.0117 19 5 7 0.6900 0.0348 19 5 8 -0.4421 -0.0327 19 7 0 -2.3299 -0.0111 19 7 1 4.6411 -0.0060 19 7 2 -4.9670 0.0089 19 7 3 3.0127 -0.0043 19 7 4 -0.5666 0.0129 19 7 5 -0.4803 -0.0353 19 7 6 0.0858 0.0434 19 7 7 0.3830 -0.0143 19 9 0 -0.5996 0.0059 19 9 1 1.1752 -0.0024 19 9 2 -1.5052 0.0073 19 9 3 1.3614 -0.0364 19 9 4 -0.9370 0.0840 19 9 5 0.6546 -0.1136 19 11 0 0.6176 -0.0341 19 11 1 -1.3275 0.0597 19 11 2 1.2536 -0.0369 19 11 3 -0.4702 -0.0393 20 0 0 -1.3005 -0.2840 20 0 1 2.1898 0.0973 20 0 2 -1.0587 0.0778 20 0 3 -1.0084 -0.1198 20 0 4 2.2835 0.0587 20 0 5 -2.2091 0.0025 20 0 6 1.1102 -0.0208 20 0 7 0.5403 0.0152 20 0 8 -1.9320 0.0067 20 0 9 2.0554 -0.0510 20 2 0 -1.1756 -0.1856 20 2 1 1.8218 0.0401 20 2 2 -1.0817 0.0644 20 2 3 -0.3626 -0.0461 20 2 4 1.4824 -0.0230 20 2 5 -1.9317 0.0297 20 2 6 1.6802 0.0330 20 2 7 -0.6655 -0.0850 20 2 8 -0.6780 0.0807 20 2 9 1.3558 -0.0457 20 4 1 -0.0994 -0.0219 20 4 2 0.0934 0.0464 20 4 3 0.1094 -0.0108 20 4 4 -0.0325 -0.0255 20 4 5 -0.6172 0.0053 20 4 6 1.3829 0.0483 20 4 7 -1.4434 -0.0690 20 4 8 0.6521 0.0358 20 6 0 2.4795 0.0280 20 6 1 -3.8225 -0.0240 20 6 3 -1.3211 -0.0209 20 6 4 -0.1079 0.0098 20 6 5 0.2220 -0.0002 20 6 6 0.3879 -0.0014 20 6 7 -0.6818 -0.0032 20 8 0 2.5853 0.0160 20 8 1 -3.9110 -0.0074 20 8 2 3.4241 -0.0127 20 8 3 -1.8155 0.0425 20 8 4 0.5413 -0.0716 20 8 5 -0.2694 0.0793 20 10 0 -0.4531 0.0422 20 10 1 0.1796 -0.0383 20 10 2 0.0349 -0.0241 20 10 3 -0.1239 0.1018 21 1 0 -0.0733 0.3047 21 1 1 0.1722 -0.1024 21 1 2 -0.6485 -0.0508 21 1 3 0.8308 0.0419 21 1 4 -0.6068 0.0402 21 1 5 0.4649 -0.0566 21 1 6 -0.5902 -0.0066 21 1 7 0.5612 0.0696 21 1 8 -0.1319 -0.0905 21 3 0 -0.1470 0.1230 21 3 1 -0.1552 -0.0106 21 3 2 0.3391 -0.0648 21 3 3 -0.3025 0.0408 21 3 4 -0.0028 0.0205 21 3 5 0.6055 -0.0368 21 3 6 -1.2592 0.0052 21 3 7 1.4195 0.0295 21 3 8 -0.8274 -0.0488 21 5 0 -0.8991 -0.0239 21 5 1 0.4572 0.0271 21 5 2 0.3835 -0.0253 21 5 3 -0.7024 0.0172 21 5 4 0.2937 -0.0222 21 5 5 0.3559 0.0414 21 5 6 -0.7412 -0.0481 21 5 7 0.6878 0.0264 21 7 1 2.2988 0.0212 21 7 2 -1.1039 0.0078 21 7 3 0.1133 -0.0333 21 7 4 0.0467 0.0388 21 7 5 0.1405 -0.0232 21 9 0 -1.0024 -0.0268 21 9 1 1.3048 0.0018 21 9 2 -0.6619 0.0547 21 9 3 -0.0840 -0.1006 21 11 0 0.7533 -0.0364 22 0 0 1.3821 -0.2181 22 0 1 -2.0906 0.0355 22 0 2 1.6107 0.0430 22 0 3 -0.1702 0.0465 22 0 4 -1.1421 -0.1423 22 0 5 1.2425 0.0953 22 0 6 -0.0671 0.0423 22 0 7 -1.2596 -0.1200 22 2 0 1.2481 -0.1756 22 2 1 -1.5952 0.0318 22 2 2 1.0461 0.0606 22 2 3 0.0291 -0.0241 22 2 4 -0.8798 -0.0595 22 2 5 0.7929 0.0919 22 2 6 0.2438 -0.0707 22 2 7 -1.3093 0.0371 22 4 0 0.5176 -0.0208 22 4 1 -0.0173 -0.0064 22 4 2 -0.5843 0.0205 22 4 3 0.6980 -0.0124 22 4 4 -0.4762 0.0060 22 4 5 0.1383 -0.0036 22 4 6 0.3165 -0.0143 22 6 0 0.5649 0.0424 22 6 1 0.6090 -0.0204 22 6 2 -1.3518 -0.0284 22 6 3 0.8953 0.0574 22 6 4 -0.0546 -0.0352 22 6 5 -0.2035 -0.0139 22 8 0 0.9649 0.0186 22 8 1 0.0128 0.0207 22 8 2 -0.8710 -0.0769 22 8 3 0.7603 0.1024 22 8 4 -0.2174 -0.0803 22 10 0 0.2685 -0.0073 22 10 1 0.0888 0.0691 23 1 0 -1.6800 0.1020 23 1 1 1.4911 0.0346 23 1 2 -0.2824 -0.0803 23 1 3 -1.0435 -0.0084 23 1 4 1.8571 0.1030 23 1 5 -1.6670 -0.1020 23 1 6 0.4207 0.0455 23 3 0 -0.8172 0.0500 23 3 1 0.5709 -0.0022 23 3 2 -0.0521 -0.0201 23 3 3 -0.3636 -0.0003 23 3 4 0.7283 0.0256 23 3 5 -0.7937 -0.0451 23 3 6 0.2634 0.0781 23 5 0 0.0983 -0.0172 23 5 1 -0.6885 0.0066 23 5 2 0.7028 0.0356 23 5 3 -0.2413 -0.0617 23 5 4 0.0861 0.0442 23 5 5 -0.2792 -0.0145 23 7 0 0.0426 -0.0215 23 7 1 -1.1772 -0.0255 23 7 2 1.1758 0.1000 23 7 3 -0.2886 -0.1248 23 9 0 -0.2240 0.0180 23 9 1 -0.8813 -0.1017 24 0 0 1.0533 -0.0746 24 0 1 0.3631 -0.0596 24 0 2 -1.3191 0.1181 24 0 3 1.3823 -0.0588 24 0 4 -1.3632 -0.0179 24 0 5 1.4129 0.0340 24 2 0 0.4358 -0.0304 24 2 1 0.6382 -0.0361 24 2 2 -0.9558 0.0554 24 2 3 0.5764 -0.0177 24 2 4 -0.4612 -0.0148 24 2 5 0.6849 0.0205 24 4 0 -0.3465 -0.0112 24 4 1 0.6584 0.0030 24 4 2 -0.1945 -0.0169 24 4 3 -0.3305 0.0319 24 4 4 0.1773 -0.0275 24 6 0 -0.2753 0.0172 24 6 1 0.2952 0.0277 24 6 2 0.3388 -0.0878 24 6 3 -0.6394 0.0969 24 8 0 -0.2686 0.0085 24 8 1 0.7664 0.0896 25 1 0 0.1866 0.0516 25 1 1 -1.5908 0.0312 25 1 2 1.0952 -0.0882 25 1 3 0.2280 0.0904 25 1 4 -0.4939 -0.0700 25 3 0 0.9182 0.0203 25 3 1 -1.5463 0.0207 25 3 2 0.5419 -0.0363 25 3 3 0.7229 0.0264 25 3 4 -0.8938 -0.0197 25 5 0 0.5982 0.0012 25 5 1 -0.2858 -0.0328 25 5 2 -0.5816 0.0500 25 5 3 0.7838 -0.0323 25 7 0 0.1212 -0.0350 25 7 1 0.4445 -0.0689 26 0 0 -0.5284 -0.0447 26 0 1 1.1982 0.0098 26 0 2 0.0500 0.0405 26 0 3 -1.4230 -0.0721 26 2 0 -0.8963 -0.0289 26 2 1 1.1592 -0.0263 26 2 2 0.1818 0.0705 26 2 3 -1.3930 -0.0796 26 4 0 -1.0984 -0.0127 26 4 1 0.7926 0.0076 26 4 2 0.2996 0.0047 26 6 0 -0.3255 0.0316 26 6 1 -0.2522 0.0558 27 1 0 0.4738 -0.0104 27 1 1 -0.4485 0.0169 27 1 2 -0.5256 -0.0356 27 3 0 0.7084 0.0085 27 3 1 -0.1133 0.0070 27 3 2 -0.7284 -0.0253 27 5 0 0.7634 -0.0185 28 0 0 -0.3155 0.0640 28 0 1 0.5278 -0.0486 28 2 0 -0.1461 0.0165 28 2 1 -0.0694 0.0097 28 4 0 -0.4162 0.0100 0 0 0 0.0 0.0 ; _shelx_fab_checksum 64913 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.45285(4) 0.5000 0.77819(6) 0.0699(4) Uani 1 2 d S T P . . Co2 Co 0.05853(4) 0.5000 0.08283(7) 0.0583(3) Uani 1 2 d S T P . . Cl1 Cl 0.51478(11) 0.5000 0.64080(18) 0.198(3) Uani 1 2 d S T P . . Cl2 Cl 0.29553(7) 0.5000 0.61668(10) 0.0593(4) Uani 1 2 d S T P . . Cl3 Cl 0.13788(7) 0.5000 0.06888(12) 0.0601(4) Uani 1 2 d S T P . . Cl4 Cl 0.06834(7) 0.5000 0.21576(10) 0.0498(4) Uani 1 2 d S T P . . Cl5 Cl 0.0000 0.36491(12) 0.0000 0.0570(4) Uani 1 2 d S T P . . Si1 Si 0.43850(10) 0.5000 0.65194(15) 0.1021(11) Uani 1 2 d S T P . . Si2 Si 0.36285(8) 0.5000 0.73911(11) 0.0500(4) Uani 1 2 d S T P . . N1 N 0.3950(2) 0.5808(6) 0.5626(3) 0.096(2) Uani 1 1 d . . . . . N2 N 0.33309(17) 0.4194(3) 0.7918(2) 0.0498(9) Uani 1 1 d . . . . . C1 C 0.3729(3) 0.5000 0.5147(5) 0.087(3) Uani 1 2 d S T P . . C2 C 0.3344(4) 0.5000 0.4242(5) 0.084(3) Uani 1 2 d S T P . . C3 C 0.2744(3) 0.5000 0.3917(6) 0.075(2) Uani 1 2 d S T P . . H3 H 0.2572 0.5000 0.4273 0.090 Uiso 1 2 calc RS T P . . C4 C 0.2416(4) 0.5000 0.3057(7) 0.085(3) Uani 1 2 d S T P . . H4 H 0.2012 0.5000 0.2821 0.102 Uiso 1 2 calc RS T P . . C5 C 0.2666(5) 0.5000 0.2546(5) 0.082(3) Uani 1 2 d S T P . . H5 H 0.2435 0.5000 0.1960 0.098 Uiso 1 2 calc RS T P . . C6 C 0.3230(5) 0.5000 0.2865(5) 0.092(3) Uani 1 2 d S T P . . H6 H 0.3396 0.5000 0.2500 0.111 Uiso 1 2 calc RS T P . . C7 C 0.3573(5) 0.5000 0.3687(6) 0.100(3) Uani 1 2 d S T P . . H7 H 0.3974 0.5000 0.3894 0.120 Uiso 1 2 calc RS T P . . C8 C 0.3899(4) 0.6903(8) 0.5436(4) 0.113(3) Uani 1 1 d . . . . . C9 C 0.3282(4) 0.7268(7) 0.5140(5) 0.120(3) Uani 1 1 d . . . . . H9A H 0.3030 0.6944 0.4610 0.180 Uiso 1 1 calc GR . . . . H9B H 0.3264 0.8004 0.5066 0.180 Uiso 1 1 calc GR . . . . H9C H 0.3159 0.7090 0.5555 0.180 Uiso 1 1 calc GR . . . . C10 C 0.4100(6) 0.7164(10) 0.4797(6) 0.172(6) Uani 1 1 d . . . . . H10A H 0.4452 0.6794 0.4927 0.259 Uiso 1 1 calc GR . . . . H10B H 0.4172 0.7893 0.4812 0.259 Uiso 1 1 calc GR . . . . H10C H 0.3806 0.6974 0.4241 0.259 Uiso 1 1 calc GR . . . . C11 C 0.4291(4) 0.7453(9) 0.6251(5) 0.136(4) Uani 1 1 d . . . . . H11A H 0.4138 0.7375 0.6646 0.204 Uiso 1 1 calc GR . . . . H11B H 0.4309 0.8172 0.6138 0.204 Uiso 1 1 calc GR . . . . H11C H 0.4674 0.7160 0.6488 0.204 Uiso 1 1 calc GR . . . . C12 C 0.3181(3) 0.5000 0.8208(4) 0.0465(13) Uani 1 2 d S T P . . C13 C 0.2913(3) 0.5000 0.8770(4) 0.0468(13) Uani 1 2 d S T P . . C14 C 0.3266(3) 0.5000 0.9630(4) 0.0523(15) Uani 1 2 d S T P . . H14 H 0.3669 0.5000 0.9845 0.063 Uiso 1 2 calc RS T P . . C15 C 0.3034(4) 0.5000 1.0158(5) 0.0650(19) Uani 1 2 d S T P . . H15 H 0.3274 0.5000 1.0741 0.078 Uiso 1 2 calc RS T P . . C16 C 0.2440(4) 0.5000 0.9844(6) 0.068(2) Uani 1 2 d S T P . . H16 H 0.2277 0.5000 1.0211 0.082 Uiso 1 2 calc RS T P . . C17 C 0.2096(3) 0.5000 0.8999(6) 0.068(2) Uani 1 2 d S T P . . H17 H 0.1694 0.5000 0.8784 0.082 Uiso 1 2 calc RS T P . . C18 C 0.2329(3) 0.5000 0.8460(5) 0.0548(15) Uani 1 2 d S T P . . H18 H 0.2088 0.5000 0.7876 0.066 Uiso 1 2 calc RS T P . . C19 C 0.3198(3) 0.3100(4) 0.7937(3) 0.0620(13) Uani 1 1 d . . . . . C20 C 0.3328(4) 0.2765(5) 0.8810(4) 0.097(2) Uani 1 1 d . . . . . H20A H 0.3724 0.2927 0.9198 0.146 Uiso 1 1 calc GR . . . . H20B H 0.3268 0.2035 0.8813 0.146 Uiso 1 1 calc GR . . . . H20C H 0.3073 0.3119 0.8979 0.146 Uiso 1 1 calc GR . . . . C21 C 0.2568(3) 0.2931(4) 0.7351(5) 0.0823(18) Uani 1 1 d . . . . . H21A H 0.2339 0.3294 0.7560 0.123 Uiso 1 1 calc GR . . . . H21B H 0.2483 0.2207 0.7319 0.123 Uiso 1 1 calc GR . . . . H21C H 0.2478 0.3184 0.6797 0.123 Uiso 1 1 calc GR . . . . C22 C 0.3559(3) 0.2524(4) 0.7636(4) 0.0798(17) Uani 1 1 d . . . . . H22A H 0.3456 0.2729 0.7066 0.120 Uiso 1 1 calc GR . . . . H22B H 0.3491 0.1797 0.7648 0.120 Uiso 1 1 calc GR . . . . H22C H 0.3962 0.2671 0.7998 0.120 Uiso 1 1 calc GR . . . . C23 C 0.4760(2) 0.5530(5) 0.8985(3) 0.0818(19) Uani 1 1 d . . . . . H23 H 0.4466 0.5889 0.9086 0.098 Uiso 1 1 calc R . . . . C24 C 0.5067(3) 0.6080(7) 0.8685(4) 0.0856(19) Uani 1 1 d . . . . . H24 H 0.4996 0.6821 0.8575 0.103 Uiso 1 1 calc R . . . . C25 C 0.5375(2) 0.5532(6) 0.8347(4) 0.097(3) Uani 1 1 d . . . . . H25 H 0.5518 0.5900 0.8000 0.117 Uiso 1 1 calc R . . . . C26 C 0.1635(3) 0.2276(5) 0.8436(6) 0.065(2) Uani 0.697(15) 1 d . U . A 1 H26 H 0.1959 0.1873 0.8546 0.078 Uiso 0.697(15) 1 calc R U . A 1 C31 C 0.1263(5) 0.2558(8) 0.7626(4) 0.068(3) Uani 0.697(15) 1 d G U . A 1 H31 H 0.1333 0.2348 0.7182 0.082 Uiso 0.697(15) 1 calc R U . A 1 C30 C 0.0789(3) 0.3148(8) 0.7465(5) 0.082(3) Uani 0.697(15) 1 d G U . A 1 H30 H 0.0535 0.3341 0.6911 0.099 Uiso 0.697(15) 1 calc R U . A 1 C29 C 0.0687(3) 0.3456(5) 0.8115(9) 0.081(3) Uani 0.697(15) 1 d G U . A 1 H29 H 0.0363 0.3860 0.8005 0.097 Uiso 0.697(15) 1 calc R U . A 1 C28 C 0.1059(5) 0.3174(7) 0.8925(7) 0.077(3) Uani 0.697(15) 1 d G U . A 1 H28 H 0.0989 0.3384 0.9370 0.093 Uiso 0.697(15) 1 calc R U . A 1 C27 C 0.1533(4) 0.2584(7) 0.9086(3) 0.069(3) Uani 0.697(15) 1 d G U . A 1 H27 H 0.1787 0.2391 0.9640 0.083 Uiso 0.697(15) 1 calc R U . A 1 C29A C 0.0820(9) 0.3511(14) 0.8551(14) 0.065(5) Uani 0.303(15) 1 d . U . A 2 H29A H 0.0609 0.3897 0.8754 0.078 Uiso 0.303(15) 1 calc R U . A 2 C28A C 0.1315(11) 0.3015(19) 0.9103(6) 0.080(7) Uani 0.303(15) 1 d G U . A 2 H28A H 0.1442 0.3063 0.9684 0.096 Uiso 0.303(15) 1 calc R U . A 2 C27A C 0.1623(6) 0.2449(14) 0.8805(19) 0.081(6) Uani 0.303(15) 1 d G U . A 2 H27A H 0.1961 0.2111 0.9183 0.097 Uiso 0.303(15) 1 calc R U . A 2 C26A C 0.1436(11) 0.2379(15) 0.795(2) 0.081(7) Uani 0.303(15) 1 d G U . A 2 H26A H 0.1647 0.1993 0.7751 0.097 Uiso 0.303(15) 1 calc R U . A 2 C31A C 0.0942(13) 0.2875(18) 0.7403(9) 0.080(7) Uani 0.303(15) 1 d G U . A 2 H31A H 0.0815 0.2827 0.6822 0.096 Uiso 0.303(15) 1 calc R U . A 2 C30A C 0.0634(7) 0.3440(13) 0.7701(11) 0.072(6) Uani 0.303(15) 1 d G U . A 2 H30A H 0.0296 0.3779 0.7323 0.087 Uiso 0.303(15) 1 calc R U . A 2 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 Co1 0.0450(5) 0.1174(10) 0.0437(5) 0.000 0.0177(4) 0.000 Co2 0.0475(5) 0.0534(5) 0.0716(7) 0.000 0.0256(5) 0.000 Cl1 0.0513(13) 0.483(9) 0.0682(16) 0.000 0.0342(12) 0.000 Cl2 0.0512(9) 0.0774(11) 0.0473(8) 0.000 0.0213(7) 0.000 Cl3 0.0484(9) 0.0542(9) 0.0786(12) 0.000 0.0304(8) 0.000 Cl4 0.0467(8) 0.0513(8) 0.0572(9) 0.000 0.0289(7) 0.000 Cl5 0.0420(8) 0.0454(8) 0.0735(11) 0.000 0.0184(7) 0.000 Si1 0.0445(11) 0.216(4) 0.0466(12) 0.000 0.0215(10) 0.000 Si2 0.0488(9) 0.0576(10) 0.0461(9) 0.000 0.0241(8) 0.000 N1 0.060(3) 0.179(6) 0.047(3) 0.004(3) 0.023(2) -0.026(4) N2 0.059(2) 0.0420(19) 0.053(2) -0.0002(16) 0.0295(18) 0.0024(16) C1 0.046(4) 0.167(10) 0.048(4) 0.000 0.022(4) 0.000 C2 0.056(4) 0.151(9) 0.043(4) 0.000 0.021(3) 0.000 C3 0.056(4) 0.086(6) 0.072(5) 0.000 0.020(4) 0.000 C4 0.062(5) 0.048(4) 0.100(7) 0.000 0.000(5) 0.000 C5 0.119(8) 0.048(4) 0.053(4) 0.000 0.019(5) 0.000 C6 0.111(8) 0.108(8) 0.049(5) 0.000 0.029(5) 0.000 C7 0.083(6) 0.166(11) 0.057(5) 0.000 0.037(5) 0.000 C8 0.102(5) 0.180(9) 0.053(3) 0.000(4) 0.033(4) -0.068(6) C9 0.111(6) 0.128(7) 0.080(5) 0.018(4) 0.011(4) -0.051(5) C10 0.230(12) 0.232(13) 0.098(6) -0.037(7) 0.113(8) -0.124(11) C11 0.104(6) 0.227(12) 0.072(4) -0.021(6) 0.036(4) -0.086(7) C12 0.050(3) 0.043(3) 0.047(3) 0.000 0.023(3) 0.000 C13 0.055(4) 0.037(3) 0.052(3) 0.000 0.028(3) 0.000 C14 0.057(4) 0.051(3) 0.053(4) 0.000 0.029(3) 0.000 C15 0.082(5) 0.065(4) 0.063(4) 0.000 0.046(4) 0.000 C16 0.084(5) 0.063(4) 0.088(6) 0.000 0.065(5) 0.000 C17 0.056(4) 0.060(4) 0.099(6) 0.000 0.045(4) 0.000 C18 0.053(4) 0.046(3) 0.066(4) 0.000 0.028(3) 0.000 C19 0.085(4) 0.039(2) 0.069(3) 0.001(2) 0.042(3) 0.002(2) C20 0.165(8) 0.050(3) 0.089(5) 0.009(3) 0.069(5) 0.007(4) C21 0.088(4) 0.053(3) 0.113(5) -0.020(3) 0.053(4) -0.018(3) C22 0.097(4) 0.051(3) 0.104(5) -0.012(3) 0.058(4) 0.007(3) C23 0.055(3) 0.135(5) 0.045(3) -0.004(3) 0.015(2) 0.002(3) C24 0.057(3) 0.128(6) 0.057(3) -0.004(3) 0.014(3) -0.004(4) C25 0.048(3) 0.173(7) 0.055(3) 0.015(3) 0.010(2) -0.016(3) C26 0.077(5) 0.075(5) 0.056(5) -0.005(5) 0.043(4) -0.013(4) C31 0.064(6) 0.083(7) 0.059(4) -0.007(4) 0.030(4) -0.020(4) C30 0.066(5) 0.100(9) 0.082(6) -0.003(5) 0.036(4) -0.015(5) C29 0.078(6) 0.082(6) 0.090(7) -0.006(7) 0.047(6) -0.009(5) C28 0.082(7) 0.072(7) 0.091(6) -0.009(5) 0.052(5) -0.008(5) C27 0.088(6) 0.072(6) 0.060(4) -0.008(4) 0.046(4) -0.012(4) C29A 0.090(13) 0.069(12) 0.050(9) -0.015(9) 0.044(9) -0.006(9) C28A 0.095(16) 0.076(15) 0.074(9) 0.002(8) 0.043(8) -0.003(11) C27A 0.096(11) 0.066(11) 0.097(12) -0.006(12) 0.059(11) -0.014(8) C26A 0.087(15) 0.077(14) 0.094(12) -0.009(13) 0.056(12) -0.011(10) C31A 0.095(17) 0.094(16) 0.074(10) -0.020(8) 0.060(10) 0.001(12) C30A 0.087(11) 0.091(13) 0.051(9) -0.015(8) 0.043(8) 0.002(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' Co Co 0.3494 0.9721 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Si1 Co1 Si2 91.66(9) . . ? C23 Co1 Si1 159.4(2) . . ? C23 Co1 Si1 159.35(19) 6_565 . ? C23 Co1 Si2 94.92(17) 6_565 . ? C23 Co1 Si2 94.92(17) . . ? C23 Co1 C23 39.0(4) 6_565 . ? C23 Co1 C24 38.0(2) . . ? C23 Co1 C24 69.9(3) . 6_565 ? C23 Co1 C24 38.0(2) 6_565 6_565 ? C23 Co1 C24 69.9(3) 6_565 . ? C23 Co1 C25 69.6(3) . . ? C23 Co1 C25 82.8(2) . 6_565 ? C23 Co1 C25 82.8(2) 6_565 . ? C23 Co1 C25 69.6(3) 6_565 6_565 ? C24 Co1 Si1 122.9(2) . . ? C24 Co1 Si1 122.9(2) 6_565 . ? C24 Co1 Si2 119.66(19) 6_565 . ? C24 Co1 Si2 119.66(19) . . ? C24 Co1 C24 83.6(4) . 6_565 ? C25 Co1 Si1 98.07(19) . . ? C25 Co1 Si1 98.07(19) 6_565 . ? C25 Co1 Si2 158.0(2) . . ? C25 Co1 Si2 158.0(2) 6_565 . ? C25 Co1 C24 39.2(3) . . ? C25 Co1 C24 39.2(3) 6_565 6_565 ? C25 Co1 C24 70.8(3) 6_565 . ? C25 Co1 C24 70.8(3) . 6_565 ? C25 Co1 C25 39.1(5) . 6_565 ? Cl3 Co2 Cl4 117.75(7) . . ? Cl3 Co2 Cl5 107.37(5) . 5_565 ? Cl3 Co2 Cl5 107.37(5) . . ? Cl4 Co2 Cl5 112.62(4) . . ? Cl4 Co2 Cl5 112.62(4) . 5_565 ? Cl5 Co2 Cl5 96.98(6) 5_565 . ? Co2 Cl5 Co2 83.02(6) . 5_565 ? Co1 Si1 C1 146.7(2) . . ? Cl1 Si1 Co1 113.52(13) . . ? Cl1 Si1 C1 99.8(2) . . ? N1 Si1 Co1 132.3(2) 6_565 . ? N1 Si1 Co1 132.3(2) . . ? N1 Si1 Cl1 98.61(19) 6_565 . ? N1 Si1 Cl1 98.61(19) . . ? N1 Si1 N1 71.3(5) . 6_565 ? Co1 Si2 C12 127.95(18) . . ? Cl2 Si2 Co1 127.83(10) . . ? Cl2 Si2 C12 104.22(19) . . ? N2 Si2 Co1 120.46(14) . . ? N2 Si2 Co1 120.46(14) 6_565 . ? N2 Si2 Cl2 101.12(15) . . ? N2 Si2 Cl2 101.12(15) 6_565 . ? N2 Si2 N2 70.9(2) 6_565 . ? C1 N1 Si1 90.9(5) . . ? C1 N1 C8 131.9(5) . . ? C8 N1 Si1 136.8(5) . . ? C12 N2 Si2 91.2(3) . . ? C12 N2 C19 130.7(4) . . ? C19 N2 Si2 137.5(3) . . ? N1 C1 Si1 53.5(4) 6_565 . ? N1 C1 Si1 53.5(4) . . ? N1 C1 N1 106.9(8) . 6_565 ? N1 C1 C2 126.5(4) 6_565 . ? N1 C1 C2 126.5(4) . . ? C2 C1 Si1 175.3(6) . . ? C3 C2 C1 121.6(8) . . ? C7 C2 C1 119.8(8) . . ? C7 C2 C3 118.5(8) . . ? C4 C3 C2 117.6(9) . . ? C5 C4 C3 121.0(9) . . ? C6 C5 C4 120.3(9) . . ? C5 C6 C7 121.9(10) . . ? C6 C7 C2 120.7(10) . . ? N1 C8 C9 110.8(6) . . ? N1 C8 C10 111.9(9) . . ? N1 C8 C11 106.8(7) . . ? C10 C8 C9 110.7(9) . . ? C10 C8 C11 107.9(7) . . ? C11 C8 C9 108.6(8) . . ? N2 C12 Si2 53.4(3) 6_565 . ? N2 C12 Si2 53.4(3) . . ? N2 C12 N2 106.8(5) . 6_565 ? N2 C12 C13 126.6(3) . . ? N2 C12 C13 126.6(3) 6_565 . ? C13 C12 Si2 177.7(5) . . ? C14 C13 C12 118.7(6) . . ? C18 C13 C12 121.4(6) . . ? C18 C13 C14 119.9(6) . . ? C15 C14 C13 120.1(7) . . ? C14 C15 C16 120.2(8) . . ? C17 C16 C15 119.5(7) . . ? C16 C17 C18 120.7(7) . . ? C13 C18 C17 119.8(7) . . ? N2 C19 C20 111.3(4) . . ? N2 C19 C21 108.6(4) . . ? N2 C19 C22 106.6(4) . . ? C21 C19 C20 109.2(6) . . ? C22 C19 C20 110.9(5) . . ? C22 C19 C21 110.2(5) . . ? C23 C23 Co1 70.49(19) 6_565 . ? C24 C23 Co1 72.8(4) . . ? C24 C23 C23 121.8(4) . 6_565 ? C23 C24 Co1 69.3(4) . . ? C23 C24 C25 117.6(7) . . ? C25 C24 Co1 69.0(4) . . ? C24 C25 Co1 71.8(4) . . ? C25 C25 Co1 70.5(2) 6_565 . ? C25 C25 C24 120.5(4) 6_565 . ? C31 C26 C27 120.0 . . ? C26 C31 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C30 C29 C28 120.0 . . ? C29 C28 C27 120.0 . . ? C28 C27 C26 120.0 . . ? C28A C29A C30A 120.0 . . ? C29A C28A C27A 120.0 . . ? C26A C27A C28A 120.0 . . ? C31A C26A C27A 120.0 . . ? C26A C31A C30A 120.0 . . ? C31A C30A C29A 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co1 Si1 2.145(3) . ? Co1 Si2 2.149(2) . ? Co1 C23 2.099(6) . ? Co1 C23 2.099(6) 6_565 ? Co1 C24 2.143(7) 6_565 ? Co1 C24 2.143(7) . ? Co1 C25 2.107(6) . ? Co1 C25 2.107(6) 6_565 ? Co2 Cl3 2.2322(19) . ? Co2 Cl4 2.3075(19) . ? Co2 Cl5 2.3865(13) . ? Co2 Cl5 2.3865(13) 5_565 ? Cl1 Si1 2.123(3) . ? Cl2 Si2 2.108(2) . ? Cl5 Co2 2.3866(13) 5_565 ? Si1 N1 1.835(7) . ? Si1 N1 1.835(7) 6_565 ? Si1 C1 2.283(9) . ? Si2 N2 1.838(4) 6_565 ? Si2 N2 1.838(4) . ? Si2 C12 2.290(7) . ? N1 C1 1.331(8) . ? N1 C8 1.480(12) . ? N2 C12 1.328(5) . ? N2 C19 1.494(6) . ? C1 N1 1.331(8) 6_565 ? C1 C2 1.479(11) . ? C2 C3 1.416(12) . ? C2 C7 1.397(12) . ? C3 C4 1.391(13) . ? C4 C5 1.371(15) . ? C5 C6 1.328(15) . ? C6 C7 1.340(13) . ? C8 C9 1.543(13) . ? C8 C10 1.526(9) . ? C8 C11 1.540(10) . ? C12 N2 1.328(5) 6_565 ? C12 C13 1.492(9) . ? C13 C14 1.399(9) . ? C13 C18 1.380(9) . ? C14 C15 1.362(10) . ? C15 C16 1.402(12) . ? C16 C17 1.374(12) . ? C17 C18 1.381(11) . ? C19 C20 1.524(8) . ? C19 C21 1.522(9) . ? C19 C22 1.510(7) . ? C23 C23 1.402(14) 6_565 ? C23 C24 1.381(9) . ? C24 C25 1.426(10) . ? C25 C25 1.409(17) 6_565 ? C26 C31 1.3900 . ? C26 C27 1.3900 . ? C31 C30 1.3900 . ? C30 C29 1.3900 . ? C29 C28 1.3900 . ? C28 C27 1.3900 . ? C29A C28A 1.3900 . ? C29A C30A 1.3900 . ? C28A C27A 1.3900 . ? C27A C26A 1.3900 . ? C26A C31A 1.3900 . ? C31A C30A 1.3900 . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.500 0.500 310.4 44.4 ? 2 0.500 0.000 0.500 310.4 44.4 ?