#------------------------------------------------------------------------------ #$Date: 2021-11-06 22:30:34 +0200 (Sat, 06 Nov 2021) $ #$Revision: 270476 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060981.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_7060981 loop_ _publ_author_name 'Li, Yonghui' 'Fan, Qingqing' 'Yang, Haiquan' 'Xie, Shangqing' 'Huang, Wei' 'Li, Xiaoyan' 'Sun, Hongjian' 'Fuhr, Olaf' 'Fenske, Dieter' _publ_section_title ; Synthesis and properties of [PCP] pincer silylene cobalt(i) complexes ; _journal_issue 42 _journal_name_full 'New Journal of Chemistry' _journal_page_first 19950 _journal_page_last 19956 _journal_paper_doi 10.1039/D1NJ02982G _journal_volume 45 _journal_year 2021 _chemical_formula_moiety 'C46 H59 Cl Co N2 O2 P3 Si' _chemical_formula_sum 'C46 H59 Cl Co N2 O2 P3 Si' _chemical_formula_weight 887.33 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-08-26 _audit_creation_method ; Olex2 1.2 (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _audit_update_record ; 2021-09-14 deposited with the CCDC. 2021-09-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 13.6916(5) _cell_length_b 13.9509(8) _cell_length_c 47.3618(11) _cell_measurement_reflns_used 20644 _cell_measurement_temperature 180 _cell_measurement_theta_max 64.34 _cell_measurement_theta_min 3.24 _cell_volume 9046.6(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)' _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 180.0 _diffrn_detector_area_resol_mean 13.33 _diffrn_detector_type DECTRIS _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.971 _diffrn_measurement_device 'Eulerian 4-circle diffractometer' _diffrn_measurement_device_type 'Stoe StadiVari' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34143 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_unetI/netI 0.0263 _diffrn_reflns_Laue_measured_fraction_full 0.980 _diffrn_reflns_Laue_measured_fraction_max 0.971 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 62 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_number 31022 _diffrn_reflns_point_group_measured_fraction_full 0.980 _diffrn_reflns_point_group_measured_fraction_max 0.971 _diffrn_reflns_theta_full 53.597 _diffrn_reflns_theta_max 62.567 _diffrn_reflns_theta_min 3.244 _exptl_absorpt_coefficient_mu 3.416 _exptl_absorpt_correction_T_max 0.6015 _exptl_absorpt_correction_T_min 0.1210 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.303 _exptl_crystal_description plate _exptl_crystal_F_000 3744 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.630 _refine_diff_density_min -0.473 _refine_diff_density_rms 0.052 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 515 _refine_ls_number_reflns 10660 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.050 _refine_ls_R_factor_all 0.0488 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0963 _refine_ls_wR_factor_ref 0.1016 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8488 _reflns_number_total 10660 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj02982g2.cif _cod_data_source_block sun57 _cod_depositor_comments 'Adding full bibliography for 7060978--7060981.cif.' _cod_database_code 7060981 _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 0.904 _shelx_estimated_absorpt_t_min 0.578 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C30(H30) 2.b Secondary CH2 refined with riding coordinates: C29(H29A,H29B), C31(H31A,H31B) 2.c Aromatic/amide H refined with riding coordinates: C7(H7), C8(H8), C10(H10), C11(H11), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43) 2.d Idealised Me refined as rotating group: C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C44(H44A,H44B, H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C) ; _shelx_res_file ; sun57.res created by SHELXL-2014/7 TITL sun57_a.res in Pbca REM Old TITL SUN57, 180K, GA-JET REM SHELXT solution in Pbca: R1 0.116, Rweak 0.003, Alpha 0.057 REM 0.433 for 312 systematic absences, Orientation as input REM Formula found by SHELXT: C43 Cl Co N6 O P4 CELL 1.34143 13.6916 13.9509 47.3618 90 90 90 ZERR 8 0.0005 0.0008 0.0011 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cl Co N O P Si DISP C 0.015 0.007 57.748 DISP Cl 0.329 0.54 4086.178 DISP Co -0.667 2.883 21740.93 DISP H -0 0 0.648 DISP N 0.025 0.014 110.512 DISP O 0.041 0.025 193.954 DISP P 0.26 0.335 2524.188 DISP Si 0.215 0.249 1925.335 UNIT 368 472 8 8 16 16 24 8 L.S. 16 0 0 PLAN 20 SIZE 0.03 0.16 0.18 TEMP -93.15 FREE Si1 C5 BOND list 4 fmap 2 53 acta REM REM REM WGHT 0.064800 FVAR 0.16890 CO1 4 0.485663 0.289628 0.363190 11.00000 0.02811 0.02183 = 0.02034 -0.00049 0.00103 -0.00138 CL1 3 0.552910 0.121095 0.424283 11.00000 0.06190 0.02716 = 0.03913 0.00762 -0.01266 -0.00436 P1 7 0.569194 0.359010 0.330444 11.00000 0.03376 0.02788 = 0.02582 0.00066 0.00456 -0.00331 P2 7 0.329745 0.311974 0.362918 11.00000 0.02885 0.03085 = 0.02400 0.00166 -0.00050 -0.00042 P3 7 0.493798 0.142978 0.346608 11.00000 0.04039 0.02473 = 0.02743 -0.00404 0.00239 -0.00348 SI1 8 0.554457 0.260227 0.403696 11.00000 0.02835 0.02275 = 0.02428 0.00002 -0.00130 0.00055 O1 6 0.616358 0.457084 0.343687 11.00000 0.04832 0.03360 = 0.03601 -0.00142 0.00722 -0.01280 O2 6 0.310181 0.427548 0.366418 11.00000 0.03357 0.03136 = 0.04303 0.00362 0.00310 0.00410 N1 5 0.545884 0.331650 0.437752 11.00000 0.02914 0.03016 = 0.02221 -0.00268 -0.00182 -0.00044 N2 5 0.680321 0.293817 0.417563 11.00000 0.02785 0.03064 = 0.03334 -0.00351 -0.00315 0.00132 C1 1 0.471260 0.364749 0.458335 11.00000 0.03465 0.03933 = 0.02251 -0.00491 -0.00025 0.00095 C2 1 0.372673 0.338817 0.445567 11.00000 0.03307 0.06162 = 0.03214 -0.00868 0.00157 -0.00265 AFIX 137 H2A 2 0.363249 0.374613 0.427973 11.00000 -1.50000 H2B 2 0.320593 0.355248 0.458910 11.00000 -1.50000 H2C 2 0.370727 0.269900 0.441600 11.00000 -1.50000 AFIX 0 C3 1 0.481782 0.312540 0.486547 11.00000 0.04773 0.06102 = 0.02568 0.00307 0.00200 -0.00509 AFIX 137 H3A 2 0.484272 0.243243 0.483234 11.00000 -1.50000 H3B 2 0.425729 0.327685 0.498617 11.00000 -1.50000 H3C 2 0.542092 0.333221 0.495879 11.00000 -1.50000 AFIX 0 C4 1 0.476485 0.473277 0.462312 11.00000 0.04572 0.04303 = 0.03739 -0.01041 -0.00019 0.00667 AFIX 137 H4A 2 0.537323 0.489969 0.472041 11.00000 -1.50000 H4B 2 0.420667 0.494711 0.473622 11.00000 -1.50000 H4C 2 0.474816 0.504784 0.443824 11.00000 -1.50000 AFIX 0 C5 1 0.642968 0.339201 0.439766 11.00000 0.03148 0.02308 = 0.02780 0.00382 -0.00439 0.00098 C6 1 0.700335 0.388175 0.462145 11.00000 0.03220 0.02912 = 0.02922 -0.00022 -0.00520 -0.00028 C7 1 0.727000 0.340856 0.486814 11.00000 0.04209 0.03494 = 0.03499 0.00605 -0.00837 -0.00030 AFIX 43 H7 2 0.705243 0.277124 0.490033 11.00000 -1.20000 AFIX 0 C8 1 0.784837 0.385864 0.506638 11.00000 0.04459 0.05142 = 0.02946 0.00364 -0.00950 0.00708 AFIX 43 H8 2 0.802293 0.352465 0.523374 11.00000 -1.20000 AFIX 0 C9 1 0.817972 0.478558 0.502682 11.00000 0.03298 0.05443 = 0.03635 -0.01177 -0.00635 0.00054 C10 1 0.790467 0.525736 0.478251 11.00000 0.04441 0.03734 = 0.03977 -0.00525 -0.00422 -0.00821 AFIX 43 H10 2 0.811774 0.589704 0.475191 11.00000 -1.20000 AFIX 0 C11 1 0.732444 0.481412 0.458175 11.00000 0.04492 0.03201 = 0.03186 0.00202 -0.00808 -0.00405 AFIX 43 H11 2 0.714506 0.515187 0.441547 11.00000 -1.20000 AFIX 0 C12 1 0.881748 0.527283 0.524444 11.00000 0.04824 0.07852 = 0.05043 -0.02031 -0.01582 -0.00288 AFIX 137 H12A 2 0.840691 0.553366 0.539552 11.00000 -1.50000 H12B 2 0.918285 0.579461 0.515479 11.00000 -1.50000 H12C 2 0.927599 0.480598 0.532404 11.00000 -1.50000 AFIX 0 C13 1 0.784168 0.277962 0.409816 11.00000 0.02881 0.02958 = 0.04381 0.00253 0.00153 0.00127 C14 1 0.842963 0.236791 0.434277 11.00000 0.03134 0.04967 = 0.05903 0.01517 -0.00025 0.00540 AFIX 137 H14A 2 0.855329 0.287232 0.448227 11.00000 -1.50000 H14B 2 0.905307 0.212009 0.427203 11.00000 -1.50000 H14C 2 0.806080 0.184644 0.443138 11.00000 -1.50000 AFIX 0 C15 1 0.831184 0.371591 0.399733 11.00000 0.04227 0.03712 = 0.04592 0.00361 0.00491 -0.00667 AFIX 137 H15A 2 0.788858 0.402079 0.385669 11.00000 -1.50000 H15B 2 0.894905 0.357704 0.391242 11.00000 -1.50000 H15C 2 0.839855 0.414861 0.415839 11.00000 -1.50000 AFIX 0 C16 1 0.781432 0.205826 0.385850 11.00000 0.03723 0.03520 = 0.06049 -0.00741 0.01105 0.00369 AFIX 137 H16A 2 0.758652 0.143855 0.393030 11.00000 -1.50000 H16B 2 0.847112 0.198514 0.377912 11.00000 -1.50000 H16C 2 0.736766 0.228522 0.371128 11.00000 -1.50000 AFIX 0 C17 1 0.680241 0.312941 0.313297 11.00000 0.03600 0.03383 = 0.03206 0.00635 0.00739 -0.00153 C18 1 0.771873 0.335026 0.323808 11.00000 0.03947 0.06238 = 0.04260 -0.00355 0.00559 -0.00620 AFIX 43 H18 2 0.777465 0.378049 0.339272 11.00000 -1.20000 AFIX 0 C19 1 0.855353 0.295630 0.312217 11.00000 0.03632 0.08285 = 0.06460 -0.00278 0.00766 0.00126 AFIX 43 H19 2 0.917571 0.311558 0.319755 11.00000 -1.20000 AFIX 0 C20 1 0.848485 0.233419 0.289791 11.00000 0.04650 0.06452 = 0.06992 0.00116 0.02304 0.01100 AFIX 43 H20 2 0.905734 0.204809 0.282213 11.00000 -1.20000 AFIX 0 C21 1 0.758660 0.212665 0.278346 11.00000 0.05542 0.04967 = 0.05620 -0.00982 0.01882 0.00147 AFIX 43 H21 2 0.753861 0.170758 0.262597 11.00000 -1.20000 AFIX 0 C22 1 0.675381 0.252885 0.289797 11.00000 0.04166 0.04706 = 0.04423 -0.00452 0.00864 -0.00174 AFIX 43 H22 2 0.613702 0.239389 0.281514 11.00000 -1.20000 AFIX 0 C23 1 0.514505 0.409927 0.298140 11.00000 0.04116 0.03080 = 0.02543 0.00106 0.00801 0.00208 C24 1 0.561305 0.484334 0.283944 11.00000 0.04906 0.04184 = 0.03287 0.00528 0.00393 -0.00450 AFIX 43 H24 2 0.620887 0.509328 0.291118 11.00000 -1.20000 AFIX 0 C25 1 0.521638 0.522218 0.259427 11.00000 0.06821 0.04216 = 0.03107 0.00876 0.00706 -0.00411 AFIX 43 H25 2 0.554016 0.573217 0.249990 11.00000 -1.20000 AFIX 0 C26 1 0.435542 0.486375 0.248658 11.00000 0.06264 0.05467 = 0.02630 0.00608 0.00195 0.00800 AFIX 43 H26 2 0.408866 0.512369 0.231798 11.00000 -1.20000 AFIX 0 C27 1 0.388271 0.412739 0.262411 11.00000 0.05076 0.05884 = 0.03392 0.00426 -0.00329 -0.00562 AFIX 43 H27 2 0.328776 0.387916 0.255126 11.00000 -1.20000 AFIX 0 C28 1 0.428356 0.374763 0.287146 11.00000 0.04251 0.04385 = 0.03353 0.00521 0.00523 -0.00376 AFIX 43 H28 2 0.395702 0.323856 0.296547 11.00000 -1.20000 AFIX 0 C29 1 0.578217 0.482193 0.370874 11.00000 0.04116 0.02668 = 0.03502 -0.00354 -0.00323 -0.00057 AFIX 23 H29A 2 0.566924 0.552245 0.371576 11.00000 -1.20000 H29B 2 0.627046 0.466008 0.385535 11.00000 -1.20000 AFIX 0 C30 1 0.483828 0.430813 0.377307 11.00000 0.04058 0.02252 = 0.02441 -0.00120 0.00020 0.00159 AFIX 13 H30 2 0.474385 0.430344 0.398244 11.00000 -1.20000 AFIX 0 C31 1 0.398019 0.482941 0.364020 11.00000 0.03974 0.02494 = 0.03323 0.00262 0.00187 0.00137 AFIX 23 H31A 2 0.388830 0.545539 0.373501 11.00000 -1.20000 H31B 2 0.412070 0.495246 0.343839 11.00000 -1.20000 AFIX 0 C32 1 0.243490 0.288446 0.333671 11.00000 0.02994 0.05228 = 0.02451 0.00308 0.00096 0.00052 C33 1 0.212703 0.361289 0.315984 11.00000 0.04070 0.06038 = 0.03504 0.00737 -0.00169 0.00840 AFIX 43 H33 2 0.233993 0.425120 0.319293 11.00000 -1.20000 AFIX 0 C34 1 0.150369 0.341810 0.293218 11.00000 0.04448 0.09613 = 0.03617 0.01568 -0.00688 0.01149 AFIX 43 H34 2 0.129945 0.392268 0.281111 11.00000 -1.20000 AFIX 0 C35 1 0.118700 0.249471 0.288393 11.00000 0.04234 0.10948 = 0.03204 0.00147 -0.00944 -0.01294 AFIX 43 H35 2 0.076899 0.236288 0.272861 11.00000 -1.20000 AFIX 0 C36 1 0.147493 0.176334 0.306021 11.00000 0.05571 0.08791 = 0.03442 -0.00236 -0.00626 -0.02770 AFIX 43 H36 2 0.125323 0.112772 0.302748 11.00000 -1.20000 AFIX 0 C37 1 0.209171 0.195767 0.328653 11.00000 0.04640 0.05946 = 0.03314 0.00364 -0.00646 -0.01533 AFIX 43 H37 2 0.228240 0.145158 0.340889 11.00000 -1.20000 AFIX 0 C38 1 0.246801 0.268339 0.390680 11.00000 0.02835 0.03555 = 0.02372 -0.00025 -0.00218 -0.00299 C39 1 0.167385 0.323712 0.399246 11.00000 0.03237 0.04391 = 0.03661 0.00312 -0.00066 0.00118 AFIX 43 H39 2 0.156333 0.384476 0.390774 11.00000 -1.20000 AFIX 0 C40 1 0.104674 0.290993 0.419934 11.00000 0.03243 0.05307 = 0.03760 -0.00177 0.00382 -0.00052 AFIX 43 H40 2 0.051782 0.330139 0.425899 11.00000 -1.20000 AFIX 0 C41 1 0.118012 0.202360 0.431981 11.00000 0.03513 0.05538 = 0.03135 0.00142 0.00296 -0.01105 AFIX 43 H41 2 0.074280 0.180014 0.446094 11.00000 -1.20000 AFIX 0 C42 1 0.195836 0.145728 0.423378 11.00000 0.04455 0.04006 = 0.03325 0.00590 -0.00081 -0.00785 AFIX 43 H42 2 0.204745 0.083758 0.431284 11.00000 -1.20000 AFIX 0 C43 1 0.260589 0.179779 0.403215 11.00000 0.03520 0.03723 = 0.03003 -0.00031 0.00031 0.00010 AFIX 43 H43 2 0.315181 0.141761 0.397935 11.00000 -1.20000 AFIX 0 C44 1 0.428531 0.042718 0.363034 11.00000 0.05563 0.02965 = 0.03858 -0.00326 0.00175 -0.00834 AFIX 137 H44A 2 0.446492 0.038520 0.383026 11.00000 -1.50000 H44B 2 0.446230 -0.017114 0.353476 11.00000 -1.50000 H44C 2 0.357979 0.053149 0.361382 11.00000 -1.50000 AFIX 0 C45 1 0.613648 0.085230 0.343854 11.00000 0.05182 0.03034 = 0.04488 -0.00560 0.00474 0.00613 AFIX 137 H45A 2 0.659402 0.128631 0.334380 11.00000 -1.50000 H45B 2 0.607613 0.025915 0.332907 11.00000 -1.50000 H45C 2 0.638016 0.070263 0.362804 11.00000 -1.50000 AFIX 0 C46 1 0.448717 0.124897 0.310447 11.00000 0.05499 0.03924 = 0.03070 -0.00923 0.00185 -0.00754 AFIX 137 H46A 2 0.380743 0.146486 0.309191 11.00000 -1.50000 H46B 2 0.452416 0.056686 0.305619 11.00000 -1.50000 H46C 2 0.488954 0.161879 0.297249 11.00000 -1.50000 AFIX 0 HKLF 4 REM sun57_a.res in Pbca REM R1 = 0.0364 for 8488 Fo > 4sig(Fo) and 0.0488 for all 10660 data REM 515 parameters refined using 0 restraints END WGHT 0.0648 0.0000 REM Highest difference peak 0.630, deepest hole -0.473, 1-sigma level 0.052 Q1 1 0.4941 0.2932 0.3819 11.00000 0.05 0.63 Q2 1 0.4950 0.2970 0.3370 11.00000 0.05 0.44 Q3 1 0.3935 0.2564 0.3612 11.00000 0.05 0.30 Q4 1 0.3025 0.3020 0.3816 11.00000 0.05 0.30 Q5 1 0.5555 0.1191 0.4384 11.00000 0.05 0.27 Q6 1 0.3154 0.3134 0.3375 11.00000 0.05 0.25 Q7 1 0.4814 0.1383 0.3177 11.00000 0.05 0.25 Q8 1 0.5434 0.3408 0.3736 11.00000 0.05 0.23 Q9 1 0.5501 0.2639 0.4210 11.00000 0.05 0.22 Q10 1 0.2458 0.1810 0.4180 11.00000 0.05 0.22 Q11 1 0.9506 0.5166 0.5185 11.00000 0.05 0.21 Q12 1 0.6951 0.3762 0.4788 11.00000 0.05 0.20 Q13 1 0.7772 0.3421 0.3393 11.00000 0.05 0.20 Q14 1 0.6449 0.3008 0.4017 11.00000 0.05 0.19 Q15 1 0.5540 0.1007 0.3423 11.00000 0.05 0.19 Q16 1 0.4186 0.3396 0.3603 11.00000 0.05 0.19 Q17 1 0.6656 0.3386 0.4193 11.00000 0.05 0.19 Q18 1 0.8132 0.2520 0.4210 11.00000 0.05 0.18 Q19 1 0.6262 0.3192 0.3214 11.00000 0.05 0.18 Q20 1 0.4367 0.2286 0.3734 11.00000 0.05 0.17 ; _shelx_res_checksum 15425 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-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 0.48566(2) 0.28963(2) 0.36319(2) 0.02343(7) Uani 1 1 d . . . . . Cl1 Cl 0.55291(4) 0.12110(3) 0.42428(2) 0.04273(12) Uani 1 1 d . . . . . P1 P 0.56919(3) 0.35901(3) 0.33044(2) 0.02915(10) Uani 1 1 d . . . . . P2 P 0.32974(3) 0.31197(3) 0.36292(2) 0.02790(10) Uani 1 1 d . . . . . P3 P 0.49380(3) 0.14298(3) 0.34661(2) 0.03085(10) Uani 1 1 d . . . . . Si1 Si 0.55446(3) 0.26023(3) 0.40370(2) 0.02512(10) Uani 1 1 d . . . . . O1 O 0.61636(9) 0.45708(9) 0.34369(3) 0.0393(3) Uani 1 1 d . . . . . O2 O 0.31018(9) 0.42755(9) 0.36642(3) 0.0360(3) Uani 1 1 d . . . . . N1 N 0.54588(9) 0.33165(10) 0.43775(3) 0.0272(3) Uani 1 1 d . . . . . N2 N 0.68032(10) 0.29382(10) 0.41756(3) 0.0306(3) Uani 1 1 d . . . . . C1 C 0.47126(12) 0.36475(13) 0.45833(4) 0.0322(4) Uani 1 1 d . . . . . C2 C 0.37267(13) 0.33882(16) 0.44557(4) 0.0423(5) Uani 1 1 d . . . . . H2A H 0.3632 0.3746 0.4280 0.063 Uiso 1 1 calc GR . . . . H2B H 0.3206 0.3552 0.4589 0.063 Uiso 1 1 calc GR . . . . H2C H 0.3707 0.2699 0.4416 0.063 Uiso 1 1 calc GR . . . . C3 C 0.48178(15) 0.31254(16) 0.48655(4) 0.0448(5) Uani 1 1 d . . . . . H3A H 0.4843 0.2432 0.4832 0.067 Uiso 1 1 calc GR . . . . H3B H 0.4257 0.3277 0.4986 0.067 Uiso 1 1 calc GR . . . . H3C H 0.5421 0.3332 0.4959 0.067 Uiso 1 1 calc GR . . . . C4 C 0.47648(14) 0.47328(15) 0.46231(4) 0.0420(4) Uani 1 1 d . . . . . H4A H 0.5373 0.4900 0.4720 0.063 Uiso 1 1 calc GR . . . . H4B H 0.4207 0.4947 0.4736 0.063 Uiso 1 1 calc GR . . . . H4C H 0.4748 0.5048 0.4438 0.063 Uiso 1 1 calc GR . . . . C5 C 0.64297(11) 0.33920(12) 0.43977(4) 0.0275(3) Uani 1 1 d . . . . . C6 C 0.70033(12) 0.38818(12) 0.46215(4) 0.0302(3) Uani 1 1 d . . . . . C7 C 0.72700(13) 0.34086(14) 0.48681(4) 0.0373(4) Uani 1 1 d . . . . . H7 H 0.7052 0.2771 0.4900 0.045 Uiso 1 1 calc R . . . . C8 C 0.78484(14) 0.38586(15) 0.50664(4) 0.0418(4) Uani 1 1 d . . . . . H8 H 0.8023 0.3525 0.5234 0.050 Uiso 1 1 calc R . . . . C9 C 0.81797(13) 0.47856(15) 0.50268(4) 0.0413(4) Uani 1 1 d . . . . . C10 C 0.79047(14) 0.52574(14) 0.47825(4) 0.0405(4) Uani 1 1 d . . . . . H10 H 0.8118 0.5897 0.4752 0.049 Uiso 1 1 calc R . . . . C11 C 0.73244(13) 0.48141(13) 0.45817(4) 0.0363(4) Uani 1 1 d . . . . . H11 H 0.7145 0.5152 0.4415 0.044 Uiso 1 1 calc R . . . . C12 C 0.88175(16) 0.52728(19) 0.52444(5) 0.0591(6) Uani 1 1 d . . . . . H12A H 0.8407 0.5534 0.5396 0.089 Uiso 1 1 calc GR . . . . H12B H 0.9183 0.5795 0.5155 0.089 Uiso 1 1 calc GR . . . . H12C H 0.9276 0.4806 0.5324 0.089 Uiso 1 1 calc GR . . . . C13 C 0.78417(12) 0.27796(13) 0.40982(4) 0.0341(4) Uani 1 1 d . . . . . C14 C 0.84296(13) 0.23679(16) 0.43428(5) 0.0467(5) Uani 1 1 d . . . . . H14A H 0.8553 0.2872 0.4482 0.070 Uiso 1 1 calc GR . . . . H14B H 0.9053 0.2120 0.4272 0.070 Uiso 1 1 calc GR . . . . H14C H 0.8061 0.1846 0.4431 0.070 Uiso 1 1 calc GR . . . . C15 C 0.83118(14) 0.37159(14) 0.39973(5) 0.0418(4) Uani 1 1 d . . . . . H15A H 0.7889 0.4021 0.3857 0.063 Uiso 1 1 calc GR . . . . H15B H 0.8949 0.3577 0.3912 0.063 Uiso 1 1 calc GR . . . . H15C H 0.8399 0.4149 0.4158 0.063 Uiso 1 1 calc GR . . . . C16 C 0.78143(14) 0.20583(14) 0.38585(5) 0.0443(5) Uani 1 1 d . . . . . H16A H 0.7587 0.1439 0.3930 0.066 Uiso 1 1 calc GR . . . . H16B H 0.8471 0.1985 0.3779 0.066 Uiso 1 1 calc GR . . . . H16C H 0.7368 0.2285 0.3711 0.066 Uiso 1 1 calc GR . . . . C17 C 0.68024(13) 0.31294(13) 0.31330(4) 0.0340(4) Uani 1 1 d . . . . . C18 C 0.77187(14) 0.33503(17) 0.32381(5) 0.0482(5) Uani 1 1 d . . . . . H18 H 0.7775 0.3780 0.3393 0.058 Uiso 1 1 calc R . . . . C19 C 0.85535(16) 0.29563(19) 0.31222(6) 0.0613(7) Uani 1 1 d . . . . . H19 H 0.9176 0.3116 0.3198 0.074 Uiso 1 1 calc R . . . . C20 C 0.84848(17) 0.23342(18) 0.28979(6) 0.0603(6) Uani 1 1 d . . . . . H20 H 0.9057 0.2048 0.2822 0.072 Uiso 1 1 calc R . . . . C21 C 0.75866(17) 0.21267(16) 0.27835(5) 0.0538(6) Uani 1 1 d . . . . . H21 H 0.7539 0.1708 0.2626 0.065 Uiso 1 1 calc R . . . . C22 C 0.67538(14) 0.25289(15) 0.28980(5) 0.0443(5) Uani 1 1 d . . . . . H22 H 0.6137 0.2394 0.2815 0.053 Uiso 1 1 calc R . . . . C23 C 0.51451(12) 0.40993(13) 0.29814(4) 0.0325(4) Uani 1 1 d . . . . . C24 C 0.56131(14) 0.48433(15) 0.28394(4) 0.0413(4) Uani 1 1 d . . . . . H24 H 0.6209 0.5093 0.2911 0.050 Uiso 1 1 calc R . . . . C25 C 0.52164(16) 0.52222(16) 0.25943(4) 0.0471(5) Uani 1 1 d . . . . . H25 H 0.5540 0.5732 0.2500 0.057 Uiso 1 1 calc R . . . . C26 C 0.43554(16) 0.48637(16) 0.24866(4) 0.0479(5) Uani 1 1 d . . . . . H26 H 0.4089 0.5124 0.2318 0.057 Uiso 1 1 calc R . . . . C27 C 0.38827(15) 0.41274(17) 0.26241(4) 0.0478(5) Uani 1 1 d . . . . . H27 H 0.3288 0.3879 0.2551 0.057 Uiso 1 1 calc R . . . . C28 C 0.42836(14) 0.37476(15) 0.28715(4) 0.0400(4) Uani 1 1 d . . . . . H28 H 0.3957 0.3239 0.2965 0.048 Uiso 1 1 calc R . . . . C29 C 0.57822(13) 0.48219(13) 0.37087(4) 0.0343(4) Uani 1 1 d . . . . . H29A H 0.5669 0.5522 0.3716 0.041 Uiso 1 1 calc R . . . . H29B H 0.6270 0.4660 0.3855 0.041 Uiso 1 1 calc R . . . . C30 C 0.48383(12) 0.43081(12) 0.37731(4) 0.0292(3) Uani 1 1 d . . . . . H30 H 0.4744 0.4303 0.3982 0.035 Uiso 1 1 calc R . . . . C31 C 0.39802(12) 0.48294(13) 0.36402(4) 0.0326(4) Uani 1 1 d . . . . . H31A H 0.3888 0.5455 0.3735 0.039 Uiso 1 1 calc R . . . . H31B H 0.4121 0.4952 0.3438 0.039 Uiso 1 1 calc R . . . . C32 C 0.24349(13) 0.28845(14) 0.33367(4) 0.0356(4) Uani 1 1 d . . . . . C33 C 0.21270(14) 0.36129(17) 0.31598(4) 0.0454(5) Uani 1 1 d . . . . . H33 H 0.2340 0.4251 0.3193 0.054 Uiso 1 1 calc R . . . . C34 C 0.15037(16) 0.3418(2) 0.29322(5) 0.0589(6) Uani 1 1 d . . . . . H34 H 0.1299 0.3923 0.2811 0.071 Uiso 1 1 calc R . . . . C35 C 0.11870(16) 0.2495(2) 0.28839(5) 0.0613(7) Uani 1 1 d . . . . . H35 H 0.0769 0.2363 0.2729 0.074 Uiso 1 1 calc R . . . . C36 C 0.14749(16) 0.1763(2) 0.30602(5) 0.0593(6) Uani 1 1 d . . . . . H36 H 0.1253 0.1128 0.3027 0.071 Uiso 1 1 calc R . . . . C37 C 0.20917(15) 0.19577(17) 0.32865(4) 0.0463(5) Uani 1 1 d . . . . . H37 H 0.2282 0.1452 0.3409 0.056 Uiso 1 1 calc R . . . . C38 C 0.24680(12) 0.26834(12) 0.39068(3) 0.0292(3) Uani 1 1 d . . . . . C39 C 0.16739(12) 0.32371(15) 0.39925(4) 0.0376(4) Uani 1 1 d . . . . . H39 H 0.1563 0.3845 0.3908 0.045 Uiso 1 1 calc R . . . . C40 C 0.10467(13) 0.29099(15) 0.41993(4) 0.0410(5) Uani 1 1 d . . . . . H40 H 0.0518 0.3301 0.4259 0.049 Uiso 1 1 calc R . . . . C41 C 0.11801(13) 0.20236(15) 0.43198(4) 0.0406(4) Uani 1 1 d . . . . . H41 H 0.0743 0.1800 0.4461 0.049 Uiso 1 1 calc R . . . . C42 C 0.19584(14) 0.14573(14) 0.42338(4) 0.0393(4) Uani 1 1 d . . . . . H42 H 0.2047 0.0838 0.4313 0.047 Uiso 1 1 calc R . . . . C43 C 0.26059(13) 0.17978(13) 0.40321(4) 0.0342(4) Uani 1 1 d . . . . . H43 H 0.3152 0.1418 0.3979 0.041 Uiso 1 1 calc R . . . . C44 C 0.42853(15) 0.04272(14) 0.36303(4) 0.0413(4) Uani 1 1 d . . . . . H44A H 0.4465 0.0385 0.3830 0.062 Uiso 1 1 calc GR . . . . H44B H 0.4462 -0.0171 0.3535 0.062 Uiso 1 1 calc GR . . . . H44C H 0.3580 0.0531 0.3614 0.062 Uiso 1 1 calc GR . . . . C45 C 0.61365(14) 0.08523(14) 0.34385(5) 0.0423(4) Uani 1 1 d . . . . . H45A H 0.6594 0.1286 0.3344 0.064 Uiso 1 1 calc GR . . . . H45B H 0.6076 0.0259 0.3329 0.064 Uiso 1 1 calc GR . . . . H45C H 0.6380 0.0703 0.3628 0.064 Uiso 1 1 calc GR . . . . C46 C 0.44872(15) 0.12490(15) 0.31045(4) 0.0416(4) Uani 1 1 d . . . . . H46A H 0.3807 0.1465 0.3092 0.062 Uiso 1 1 calc GR . . . . H46B H 0.4524 0.0567 0.3056 0.062 Uiso 1 1 calc GR . . . . H46C H 0.4890 0.1619 0.2972 0.062 Uiso 1 1 calc GR . . . . 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 0.02811(12) 0.02183(13) 0.02034(12) -0.00049(9) 0.00103(8) -0.00138(9) Cl1 0.0619(3) 0.0272(2) 0.0391(3) 0.00762(18) -0.0127(2) -0.0044(2) P1 0.0338(2) 0.0279(2) 0.0258(2) 0.00066(17) 0.00456(16) -0.00331(17) P2 0.0289(2) 0.0309(2) 0.0240(2) 0.00166(17) -0.00050(15) -0.00042(16) P3 0.0404(2) 0.0247(2) 0.0274(2) -0.00404(17) 0.00239(17) -0.00348(17) Si1 0.0283(2) 0.0227(2) 0.0243(2) 0.00002(17) -0.00130(16) 0.00055(17) O1 0.0483(7) 0.0336(7) 0.0360(7) -0.0014(6) 0.0072(6) -0.0128(6) O2 0.0336(6) 0.0314(7) 0.0430(7) 0.0036(6) 0.0031(5) 0.0041(5) N1 0.0291(6) 0.0302(7) 0.0222(7) -0.0027(6) -0.0018(5) -0.0004(6) N2 0.0279(6) 0.0306(7) 0.0333(8) -0.0035(6) -0.0032(6) 0.0013(6) C1 0.0347(8) 0.0393(10) 0.0225(8) -0.0049(7) -0.0002(6) 0.0009(7) C2 0.0331(8) 0.0616(13) 0.0321(10) -0.0087(9) 0.0016(7) -0.0026(9) C3 0.0477(11) 0.0610(13) 0.0257(9) 0.0031(9) 0.0020(8) -0.0051(10) C4 0.0457(10) 0.0430(11) 0.0374(10) -0.0104(9) -0.0002(8) 0.0067(9) C5 0.0315(7) 0.0231(8) 0.0278(8) 0.0038(7) -0.0044(6) 0.0010(6) C6 0.0322(8) 0.0291(9) 0.0292(9) -0.0002(7) -0.0052(6) -0.0003(7) C7 0.0421(9) 0.0349(10) 0.0350(10) 0.0061(8) -0.0084(8) -0.0003(8) C8 0.0446(10) 0.0514(12) 0.0295(10) 0.0036(9) -0.0095(8) 0.0071(9) C9 0.0330(8) 0.0544(12) 0.0363(10) -0.0118(9) -0.0063(7) 0.0005(8) C10 0.0444(10) 0.0373(10) 0.0398(11) -0.0053(9) -0.0042(8) -0.0082(8) C11 0.0449(9) 0.0320(9) 0.0319(10) 0.0020(8) -0.0081(7) -0.0041(8) C12 0.0482(11) 0.0785(17) 0.0504(13) -0.0203(12) -0.0158(10) -0.0029(11) C13 0.0288(8) 0.0296(9) 0.0438(11) 0.0025(8) 0.0015(7) 0.0013(7) C14 0.0313(9) 0.0497(12) 0.0590(14) 0.0152(11) -0.0002(9) 0.0054(8) C15 0.0423(10) 0.0371(10) 0.0459(12) 0.0036(9) 0.0049(8) -0.0067(8) C16 0.0372(9) 0.0352(10) 0.0605(14) -0.0074(9) 0.0111(9) 0.0037(8) C17 0.0360(8) 0.0338(9) 0.0321(9) 0.0063(8) 0.0074(7) -0.0015(7) C18 0.0395(10) 0.0624(14) 0.0426(12) -0.0036(11) 0.0056(8) -0.0062(10) C19 0.0363(10) 0.0829(18) 0.0646(16) -0.0028(14) 0.0077(10) 0.0013(11) C20 0.0465(11) 0.0645(15) 0.0699(17) 0.0012(13) 0.0230(11) 0.0110(11) C21 0.0554(12) 0.0497(13) 0.0562(14) -0.0098(11) 0.0188(11) 0.0015(10) C22 0.0417(10) 0.0471(11) 0.0442(12) -0.0045(10) 0.0086(9) -0.0017(9) C23 0.0412(9) 0.0308(9) 0.0254(8) 0.0011(7) 0.0080(7) 0.0021(7) C24 0.0491(10) 0.0418(11) 0.0329(10) 0.0053(8) 0.0039(8) -0.0045(9) C25 0.0682(13) 0.0422(11) 0.0311(10) 0.0088(9) 0.0071(9) -0.0041(10) C26 0.0626(13) 0.0547(13) 0.0263(9) 0.0061(9) 0.0020(9) 0.0080(10) C27 0.0508(11) 0.0588(14) 0.0339(10) 0.0043(10) -0.0033(9) -0.0056(10) C28 0.0425(9) 0.0438(11) 0.0335(10) 0.0052(8) 0.0052(8) -0.0038(8) C29 0.0412(9) 0.0267(9) 0.0350(9) -0.0035(7) -0.0032(7) -0.0006(7) C30 0.0406(9) 0.0225(8) 0.0244(8) -0.0012(6) 0.0002(6) 0.0016(7) C31 0.0397(9) 0.0249(9) 0.0332(9) 0.0026(7) 0.0019(7) 0.0014(7) C32 0.0299(8) 0.0523(11) 0.0245(8) 0.0031(8) 0.0010(7) 0.0005(8) C33 0.0407(10) 0.0604(13) 0.0350(11) 0.0074(10) -0.0017(8) 0.0084(9) C34 0.0445(11) 0.0961(19) 0.0362(11) 0.0157(13) -0.0069(9) 0.0115(12) C35 0.0423(11) 0.109(2) 0.0320(11) 0.0015(13) -0.0094(9) -0.0129(13) C36 0.0557(12) 0.0879(18) 0.0344(11) -0.0024(12) -0.0063(10) -0.0277(13) C37 0.0464(10) 0.0595(13) 0.0331(10) 0.0036(9) -0.0065(8) -0.0153(10) C38 0.0283(7) 0.0355(9) 0.0237(8) -0.0003(7) -0.0022(6) -0.0030(7) C39 0.0324(8) 0.0439(11) 0.0366(10) 0.0031(9) -0.0007(7) 0.0012(8) C40 0.0324(9) 0.0531(12) 0.0376(10) -0.0018(9) 0.0038(7) -0.0005(8) C41 0.0351(9) 0.0554(13) 0.0313(9) 0.0014(9) 0.0030(7) -0.0111(8) C42 0.0446(10) 0.0401(10) 0.0333(10) 0.0059(8) -0.0008(8) -0.0078(8) C43 0.0352(8) 0.0372(10) 0.0300(9) -0.0003(8) 0.0003(7) 0.0001(7) C44 0.0556(11) 0.0297(10) 0.0386(11) -0.0033(8) 0.0017(8) -0.0083(9) C45 0.0518(11) 0.0303(10) 0.0449(11) -0.0056(9) 0.0047(9) 0.0061(8) C46 0.0550(11) 0.0392(11) 0.0307(10) -0.0092(8) 0.0019(8) -0.0075(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -0.6670 2.8830 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2600 0.3350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2150 0.2490 '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 P1 Co1 P2 117.106(19) . . ? P1 Co1 P3 97.711(19) . . ? P1 Co1 Si1 119.280(19) . . ? P2 Co1 P3 100.534(19) . . ? P2 Co1 Si1 117.436(19) . . ? Si1 Co1 P3 96.766(19) . . ? C30 Co1 P1 79.20(5) . . ? C30 Co1 P2 81.56(5) . . ? C30 Co1 P3 176.84(5) . . ? C30 Co1 Si1 84.28(5) . . ? O1 P1 Co1 107.98(5) . . ? O1 P1 C17 97.76(8) . . ? O1 P1 C23 98.97(8) . . ? C17 P1 Co1 126.80(6) . . ? C17 P1 C23 95.96(8) . . ? C23 P1 Co1 123.63(6) . . ? O2 P2 Co1 107.61(5) . . ? O2 P2 C32 98.37(8) . . ? O2 P2 C38 98.74(7) . . ? C32 P2 Co1 127.63(6) . . ? C38 P2 Co1 123.94(6) . . ? C38 P2 C32 94.72(8) . . ? C44 P3 Co1 122.33(7) . . ? C44 P3 C46 97.30(9) . . ? C45 P3 Co1 118.74(7) . . ? C45 P3 C44 97.54(10) . . ? C45 P3 C46 100.02(10) . . ? C46 P3 Co1 116.39(7) . . ? Cl1 Si1 Co1 124.05(2) . . ? N1 Si1 Co1 128.53(5) . . ? N1 Si1 Cl1 94.99(5) . . ? N1 Si1 N2 68.51(6) . . ? N2 Si1 Co1 130.53(5) . . ? N2 Si1 Cl1 94.24(5) . . ? C29 O1 P1 113.87(10) . . ? C31 O2 P2 112.59(10) . . ? C1 N1 Si1 139.70(11) . . ? C5 N1 Si1 92.32(10) . . ? C5 N1 C1 127.77(14) . . ? C5 N2 Si1 92.40(10) . . ? C5 N2 C13 129.39(15) . . ? C13 N2 Si1 138.17(12) . . ? N1 C1 C2 105.97(14) . . ? N1 C1 C3 111.14(14) . . ? N1 C1 C4 110.90(15) . . ? C2 C1 C3 108.51(15) . . ? C2 C1 C4 109.03(15) . . ? C4 C1 C3 111.11(16) . . ? N1 C5 C6 127.79(15) . . ? N2 C5 N1 106.77(14) . . ? N2 C5 C6 125.44(15) . . ? C7 C6 C5 121.32(15) . . ? C11 C6 C5 120.17(15) . . ? C11 C6 C7 118.44(16) . . ? C8 C7 C6 120.43(18) . . ? C7 C8 C9 121.44(18) . . ? C8 C9 C10 117.96(17) . . ? C8 C9 C12 121.2(2) . . ? C10 C9 C12 120.9(2) . . ? C9 C10 C11 121.20(18) . . ? C10 C11 C6 120.53(17) . . ? N2 C13 C14 111.98(16) . . ? N2 C13 C15 110.62(14) . . ? N2 C13 C16 105.07(14) . . ? C14 C13 C15 109.66(16) . . ? C16 C13 C14 109.38(16) . . ? C16 C13 C15 110.03(16) . . ? C18 C17 P1 120.83(15) . . ? C18 C17 C22 117.64(18) . . ? C22 C17 P1 121.52(14) . . ? C19 C18 C17 121.2(2) . . ? C20 C19 C18 120.1(2) . . ? C21 C20 C19 119.9(2) . . ? C20 C21 C22 119.9(2) . . ? C21 C22 C17 121.2(2) . . ? C24 C23 P1 120.02(14) . . ? C28 C23 P1 121.53(14) . . ? C28 C23 C24 118.43(17) . . ? C25 C24 C23 120.54(19) . . ? C26 C25 C24 120.44(19) . . ? C27 C26 C25 119.8(2) . . ? C26 C27 C28 119.6(2) . . ? C23 C28 C27 121.15(18) . . ? O1 C29 C30 112.18(14) . . ? C29 C30 Co1 112.00(11) . . ? C29 C30 C31 110.58(14) . . ? C31 C30 Co1 109.25(11) . . ? O2 C31 C30 110.98(14) . . ? C33 C32 P2 121.19(16) . . ? C33 C32 C37 118.35(18) . . ? C37 C32 P2 120.45(15) . . ? C32 C33 C34 120.6(2) . . ? C35 C34 C33 120.0(2) . . ? C36 C35 C34 120.2(2) . . ? C35 C36 C37 119.8(2) . . ? C36 C37 C32 121.1(2) . . ? C39 C38 P2 120.38(14) . . ? C43 C38 P2 121.17(13) . . ? C43 C38 C39 118.44(16) . . ? C40 C39 C38 120.56(18) . . ? C41 C40 C39 120.64(18) . . ? C40 C41 C42 119.51(18) . . ? C43 C42 C41 119.87(18) . . ? C38 C43 C42 120.93(17) . . ? 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 P1 2.1564(5) . ? Co1 P2 2.1575(5) . ? Co1 P3 2.1943(5) . ? Co1 Si1 2.1762(5) . ? Co1 C30 2.0802(16) . ? Cl1 Si1 2.1722(6) . ? P1 O1 1.6378(13) . ? P1 C17 1.8396(18) . ? P1 C23 1.8455(18) . ? P2 O2 1.6428(13) . ? P2 C32 1.8497(18) . ? P2 C38 1.8409(17) . ? P3 C44 1.833(2) . ? P3 C45 1.833(2) . ? P3 C46 1.838(2) . ? Si1 N1 1.8995(14) . ? Si1 N2 1.9028(14) . ? O1 C29 1.433(2) . ? O2 C31 1.434(2) . ? N1 C1 1.486(2) . ? N1 C5 1.337(2) . ? N2 C5 1.330(2) . ? N2 C13 1.485(2) . ? C1 C2 1.523(2) . ? C1 C3 1.529(3) . ? C1 C4 1.527(3) . ? C5 C6 1.486(2) . ? C6 C7 1.391(2) . ? C6 C11 1.386(2) . ? C7 C8 1.379(3) . ? C8 C9 1.383(3) . ? C9 C10 1.383(3) . ? C9 C12 1.512(3) . ? C10 C11 1.385(2) . ? C13 C14 1.523(3) . ? C13 C15 1.533(3) . ? C13 C16 1.517(3) . ? C17 C18 1.384(3) . ? C17 C22 1.395(3) . ? C18 C19 1.382(3) . ? C19 C20 1.375(4) . ? C20 C21 1.375(3) . ? C21 C22 1.382(3) . ? C23 C24 1.393(3) . ? C23 C28 1.380(3) . ? C24 C25 1.387(3) . ? C25 C26 1.378(3) . ? C26 C27 1.378(3) . ? C27 C28 1.398(3) . ? C29 C30 1.509(2) . ? C30 C31 1.518(2) . ? C32 C33 1.383(3) . ? C32 C37 1.396(3) . ? C33 C34 1.402(3) . ? C34 C35 1.378(4) . ? C35 C36 1.376(4) . ? C36 C37 1.391(3) . ? C38 C39 1.394(2) . ? C38 C43 1.384(2) . ? C39 C40 1.380(3) . ? C40 C41 1.374(3) . ? C41 C42 1.388(3) . ? C42 C43 1.387(3) . ?