#------------------------------------------------------------------------------ #$Date: 2021-09-30 03:46:04 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269389 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060978.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_7060978 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 property of [PCP] pincer silylene cobalt(I) complexes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ02982G _journal_year 2021 _chemical_formula_moiety 'C45 H57 Cl Co N2 O2 P3 Si' _chemical_formula_sum 'C45 H57 Cl Co N2 O2 P3 Si' _chemical_formula_weight 873.30 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2021-08-26 _audit_creation_method ; Olex2 1.5 (compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383) ; _audit_update_record ; 2021-09-14 deposited with the CCDC. 2021-09-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.478(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.1744(3) _cell_length_b 9.3902(2) _cell_length_c 46.7097(14) _cell_measurement_reflns_used 33542 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 64.38 _cell_measurement_theta_min 3.82 _cell_volume 4449.0(2) _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 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150.15 _diffrn_detector_area_resol_mean 13.33 _diffrn_detector_type DECTRIS _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.958 _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 0.0350 _diffrn_reflns_av_unetI/netI 0.0366 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.958 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 57 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_number 25053 _diffrn_reflns_point_group_measured_fraction_full 0.969 _diffrn_reflns_point_group_measured_fraction_max 0.958 _diffrn_reflns_theta_full 53.597 _diffrn_reflns_theta_max 62.499 _diffrn_reflns_theta_min 3.817 _exptl_absorpt_coefficient_mu 3.468 _exptl_absorpt_correction_T_max 0.2776 _exptl_absorpt_correction_T_min 0.1139 _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 1.304 _exptl_crystal_description plate _exptl_crystal_F_000 1840 _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.789 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 505 _refine_ls_number_reflns 10346 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0792 _refine_ls_R_factor_gt 0.0620 _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^)+(0.0487P)^2^+13.5617P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1556 _refine_ls_wR_factor_ref 0.1648 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8106 _reflns_number_total 10346 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1nj02982g2.cif _cod_data_source_block sun16 _cod_database_code 7060978 _shelx_shelxl_version_number 2018/3 _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 0.846 _shelx_estimated_absorpt_t_min 0.454 _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: C14(H14) 2.b Secondary CH2 refined with riding coordinates: C13(H13A,H13B), C15(H15A,H15B) 2.c Aromatic/amide H refined with riding coordinates: C21(H21), C2(H2), C27(H27), C17(H17), C12(H12), C18(H18), C8(H8), C23(H23), C11(H11), C19(H19), C41(H41), C37(H37), C40(H40), C3(H3), C24(H24), C9(H9), C6(H6), C20(H20), C10(H10), C26(H26), C4(H4), C38(H38), C25(H25), C39(H39), C5(H5) 2.d Idealised Me refined as rotating group: C34(H34A,H34B,H34C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C43(H43A,H43B, H43C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C45(H45A, H45B,H45C), C32(H32A,H32B,H32C) ; _shelx_res_file ; TITL sun16_a.res in P2(1)/n sun16.res created by SHELXL-2018/3 at 20:23:26 on 26-Aug-2021 REM Old TITL SUN16, 150K, GA-STRAHLUNG REM SHELXT solution in P2(1)/n: R1 0.135, Rweak 0.010, Alpha 0.045 REM 2.130 for 521 systematic absences, Orientation as input REM Formula found by SHELXT: C43 O2 N4 P3 Cl2 Co CELL 1.34143 10.1744 9.3902 46.7097 90 94.478 90 ZERR 4 0.0003 0.0002 0.0014 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl Co N O P Si DISP C 0.0148 0.007 57.7477 DISP Cl 0.3294 0.5404 4086.1782 DISP Co -0.6673 2.8829 21740.9299 DISP H -0 0 0.6481 DISP N 0.0253 0.0136 110.5121 DISP O 0.0412 0.025 193.9543 DISP P 0.2596 0.3354 2524.1876 DISP Si 0.2148 0.2489 1925.3355 UNIT 180 228 4 4 8 8 12 4 L.S. 4 0 0 PLAN 12 0 0.5 SIZE 0.05 0.25 0.27 TEMP -123 CONF FREE Si1 C35 BOND list 4 fmap 2 53 acta MORE -1 BOND $H OMIT -3 1 7 OMIT 3 4 17 OMIT -3 3 7 OMIT 3 2 17 OMIT -3 2 6 REM REM REM WGHT 0.048700 13.561701 FVAR 0.32035 CO1 4 0.586305 0.605270 0.613779 11.00000 0.02828 0.02192 = 0.02431 0.00168 0.00075 0.00293 P2 7 0.777336 0.506118 0.614695 11.00000 0.02955 0.02391 = 0.02954 0.00204 0.00320 0.00265 P1 7 0.536594 0.759678 0.580453 11.00000 0.03487 0.02368 = 0.02541 0.00166 -0.00136 0.00376 P3 7 0.465710 0.426657 0.596658 11.00000 0.03607 0.02539 = 0.03857 -0.00127 -0.00330 0.00083 SI1 8 0.494235 0.627968 0.654173 11.00000 0.03213 0.02578 = 0.02647 0.00331 0.00248 0.00060 CL1 3 0.394416 0.457668 0.675800 11.00000 0.05702 0.03795 = 0.04222 0.00967 0.00992 -0.00980 O2 6 0.888251 0.632539 0.616783 11.00000 0.03273 0.02528 = 0.04647 0.00519 0.00416 0.00083 O1 6 0.570831 0.918623 0.593558 11.00000 0.04386 0.02530 = 0.03202 0.00273 -0.00572 0.00355 N1 5 0.379218 0.771140 0.666126 11.00000 0.03290 0.03463 = 0.02811 0.00210 0.00494 0.00528 N2 5 0.565456 0.718845 0.688491 11.00000 0.03687 0.03323 = 0.02540 0.00026 0.00141 0.00694 C16 1 0.849087 0.390158 0.643828 11.00000 0.03304 0.02640 = 0.03081 -0.00100 0.00277 0.00490 C13 1 0.632951 0.916589 0.622346 11.00000 0.03653 0.02530 = 0.03074 0.00127 0.00053 -0.00281 AFIX 23 H13A 2 0.565577 0.931852 0.636225 11.00000 -1.20000 H13B 2 0.697877 0.995067 0.624687 11.00000 -1.20000 AFIX 0 C14 1 0.701750 0.776048 0.628606 11.00000 0.03371 0.02475 = 0.02803 -0.00009 -0.00126 -0.00131 AFIX 13 H14 2 0.720556 0.766409 0.649852 11.00000 -1.20000 AFIX 0 C21 1 0.985373 0.382603 0.649407 11.00000 0.03492 0.03443 = 0.04210 0.00662 0.00308 0.00426 AFIX 43 H21 2 1.040746 0.440459 0.638782 11.00000 -1.20000 AFIX 0 C7 1 0.621083 0.775072 0.546953 11.00000 0.03150 0.03688 = 0.02863 0.00326 -0.00161 0.00070 C15 1 0.831459 0.772654 0.614580 11.00000 0.02921 0.02329 = 0.04143 0.00314 0.00120 -0.00515 AFIX 23 H15A 2 0.816215 0.799671 0.594103 11.00000 -1.20000 H15B 2 0.893338 0.842419 0.624114 11.00000 -1.20000 AFIX 0 C1 1 0.369196 0.797494 0.563845 11.00000 0.04168 0.03073 = 0.02597 0.00769 -0.00186 0.00282 C2 1 0.296341 0.911968 0.573099 11.00000 0.04279 0.04606 = 0.03182 0.00300 0.00128 0.01455 AFIX 43 H2 2 0.335037 0.975217 0.587224 11.00000 -1.20000 AFIX 0 C22 1 0.844029 0.399272 0.585802 11.00000 0.03062 0.03577 = 0.03206 0.00348 0.00070 0.01050 C36 1 0.444009 0.922810 0.709410 11.00000 0.04089 0.03537 = 0.03054 0.00109 0.00603 0.00674 C27 1 0.816226 0.254219 0.583386 11.00000 0.04692 0.03639 = 0.03862 -0.00335 0.00646 0.00666 AFIX 43 H27 2 0.764564 0.210094 0.596968 11.00000 -1.20000 AFIX 0 C17 1 0.770873 0.303259 0.659357 11.00000 0.03603 0.03116 = 0.03560 0.00301 0.00296 0.00042 AFIX 43 H17 2 0.677661 0.307401 0.655973 11.00000 -1.20000 AFIX 0 C35 1 0.461851 0.805741 0.688664 11.00000 0.03927 0.03012 = 0.02743 0.00412 0.00734 -0.00014 C12 1 0.684815 0.660465 0.535844 11.00000 0.04884 0.04433 = 0.02959 0.00393 0.00603 0.00797 AFIX 43 H12 2 0.687058 0.572132 0.545785 11.00000 -1.20000 AFIX 0 C18 1 0.828047 0.209276 0.680017 11.00000 0.04947 0.03631 = 0.03973 0.00908 0.00345 0.00438 AFIX 43 H18 2 0.773804 0.148828 0.690374 11.00000 -1.20000 AFIX 0 C8 1 0.619193 0.904676 0.532005 11.00000 0.05409 0.03698 = 0.03885 0.00920 0.00814 0.00340 AFIX 43 H8 2 0.575636 0.984816 0.539303 11.00000 -1.20000 AFIX 0 C23 1 0.924657 0.459917 0.566591 11.00000 0.04836 0.04903 = 0.03566 0.00703 0.00987 0.01016 AFIX 43 H23 2 0.947193 0.557942 0.568143 11.00000 -1.20000 AFIX 0 C11 1 0.746244 0.672076 0.510173 11.00000 0.05450 0.05807 = 0.03630 -0.00161 0.01109 0.01462 AFIX 43 H11 2 0.789692 0.592116 0.502774 11.00000 -1.20000 AFIX 0 C31 1 0.246698 0.824604 0.657205 11.00000 0.03048 0.04658 = 0.03537 0.00777 0.01257 0.00890 C34 1 0.199536 0.736151 0.631117 11.00000 0.03224 0.04456 = 0.04586 0.00733 0.00151 -0.00090 AFIX 137 H34A 2 0.268802 0.732690 0.617685 11.00000 -1.50000 H34B 2 0.120049 0.779496 0.621622 11.00000 -1.50000 H34C 2 0.179370 0.639280 0.637236 11.00000 -1.50000 AFIX 0 C19 1 0.962581 0.204652 0.685277 11.00000 0.05784 0.04406 = 0.03574 0.00628 0.00082 0.01667 AFIX 43 H19 2 1.001399 0.141087 0.699327 11.00000 -1.20000 AFIX 0 C41 1 0.487994 1.058582 0.703506 11.00000 0.04556 0.03816 = 0.03471 0.00205 0.00360 0.00758 AFIX 43 H41 2 0.528585 1.075461 0.686184 11.00000 -1.20000 AFIX 0 C37 1 0.382667 0.899398 0.734682 11.00000 0.05907 0.05651 = 0.03603 -0.00078 0.01775 -0.00169 AFIX 43 H37 2 0.352409 0.806858 0.739105 11.00000 -1.20000 AFIX 0 C40 1 0.473791 1.169939 0.722410 11.00000 0.06093 0.03900 = 0.05371 -0.00586 -0.00873 0.01208 AFIX 43 H40 2 0.505742 1.262117 0.718250 11.00000 -1.20000 AFIX 0 C29 1 0.493191 0.364420 0.560248 11.00000 0.05304 0.03517 = 0.04795 -0.00772 -0.01020 0.00788 AFIX 137 H29A 2 0.467570 0.439419 0.546325 11.00000 -1.50000 H29B 2 0.439954 0.279111 0.555819 11.00000 -1.50000 H29C 2 0.586685 0.341585 0.559210 11.00000 -1.50000 AFIX 0 C3 1 0.168632 0.934149 0.561925 11.00000 0.04320 0.06833 = 0.04226 0.01210 0.00534 0.01902 AFIX 43 H3 2 0.120082 1.012001 0.568686 11.00000 -1.20000 AFIX 0 C24 1 0.973110 0.376252 0.544791 11.00000 0.04968 0.07537 = 0.03687 0.00651 0.01406 0.01724 AFIX 43 H24 2 1.028614 0.418014 0.531668 11.00000 -1.20000 AFIX 0 C9 1 0.680628 0.916462 0.506604 11.00000 0.05778 0.04810 = 0.04068 0.01421 0.00939 -0.00054 AFIX 43 H9 2 0.679632 1.004751 0.496659 11.00000 -1.20000 AFIX 0 C6 1 0.311479 0.712605 0.542152 11.00000 0.05785 0.03666 = 0.04368 -0.00071 -0.01701 0.00690 AFIX 43 H6 2 0.360864 0.637136 0.534718 11.00000 -1.20000 AFIX 0 C33 1 0.249742 0.982225 0.649492 11.00000 0.05072 0.04366 = 0.04430 -0.00120 -0.00075 0.01347 AFIX 137 H33A 2 0.270549 1.038417 0.666939 11.00000 -1.50000 H33B 2 0.163404 1.010925 0.640582 11.00000 -1.50000 H33C 2 0.317232 0.998678 0.635996 11.00000 -1.50000 AFIX 0 C20 1 1.040983 0.291360 0.670337 11.00000 0.03421 0.04799 = 0.04911 0.00524 -0.00345 0.01351 AFIX 43 H20 2 1.133958 0.289036 0.674323 11.00000 -1.20000 AFIX 0 C10 1 0.743494 0.799482 0.495717 11.00000 0.04702 0.06544 = 0.03415 0.00625 0.00765 -0.00314 AFIX 43 H10 2 0.784711 0.807557 0.478227 11.00000 -1.20000 AFIX 0 C26 1 0.862583 0.173431 0.561549 11.00000 0.05568 0.03998 = 0.04237 -0.00787 -0.00196 0.01009 AFIX 43 H26 2 0.840265 0.075398 0.559842 11.00000 -1.20000 AFIX 0 C42 1 0.677009 0.701915 0.710311 11.00000 0.05141 0.03859 = 0.02813 -0.00216 -0.00802 0.01216 C43 1 0.762320 0.581696 0.700236 11.00000 0.05916 0.04811 = 0.04005 -0.00583 -0.01093 0.02088 AFIX 137 H43A 2 0.712984 0.492056 0.700207 11.00000 -1.50000 H43B 2 0.842311 0.573431 0.713245 11.00000 -1.50000 H43C 2 0.786639 0.602136 0.680765 11.00000 -1.50000 AFIX 0 C28 1 0.285110 0.441750 0.593482 11.00000 0.04017 0.04456 = 0.05643 -0.00101 -0.00818 -0.00740 AFIX 137 H28A 2 0.252392 0.439340 0.612660 11.00000 -1.50000 H28B 2 0.247239 0.362135 0.582049 11.00000 -1.50000 H28C 2 0.259370 0.531824 0.584041 11.00000 -1.50000 AFIX 0 C4 1 0.110698 0.846898 0.541425 11.00000 0.03648 0.07059 = 0.06102 0.02597 -0.01104 0.00564 AFIX 43 H4 2 0.021785 0.862040 0.534293 11.00000 -1.20000 AFIX 0 C30 1 0.476562 0.254479 0.615167 11.00000 0.04875 0.02920 = 0.05842 0.00288 -0.00695 -0.00686 AFIX 137 H30A 2 0.565531 0.215466 0.614355 11.00000 -1.50000 H30B 2 0.412191 0.188478 0.605782 11.00000 -1.50000 H30C 2 0.457768 0.267424 0.635262 11.00000 -1.50000 AFIX 0 C38 1 0.365869 1.013013 0.753522 11.00000 0.06430 0.07746 = 0.03876 -0.01290 0.01843 0.00827 AFIX 43 H38 2 0.322128 0.998137 0.770512 11.00000 -1.20000 AFIX 0 C25 1 0.940882 0.235015 0.542337 11.00000 0.06051 0.06323 = 0.03276 -0.00899 0.00170 0.02248 AFIX 43 H25 2 0.972701 0.179558 0.527335 11.00000 -1.20000 AFIX 0 C39 1 0.412804 1.146112 0.747380 11.00000 0.06044 0.05553 = 0.05347 -0.01824 0.00848 0.01281 AFIX 43 H39 2 0.403179 1.222308 0.760432 11.00000 -1.20000 AFIX 0 C5 1 0.182667 0.735756 0.531056 11.00000 0.06656 0.04575 = 0.06131 0.01006 -0.03253 -0.00562 AFIX 43 H5 2 0.144033 0.675471 0.516385 11.00000 -1.20000 AFIX 0 C44 1 0.629092 0.658745 0.739379 11.00000 0.09796 0.07938 = 0.03298 0.01490 0.00388 0.03251 AFIX 137 H44A 2 0.575566 0.735663 0.746591 11.00000 -1.50000 H44B 2 0.705267 0.640992 0.753077 11.00000 -1.50000 H44C 2 0.575805 0.571976 0.737056 11.00000 -1.50000 AFIX 0 C45 1 0.760217 0.837668 0.713508 11.00000 0.05782 0.04231 = 0.06681 -0.01427 -0.02612 0.00781 AFIX 137 H45A 2 0.785087 0.867948 0.694593 11.00000 -1.50000 H45B 2 0.839940 0.818786 0.726092 11.00000 -1.50000 H45C 2 0.708883 0.913160 0.721887 11.00000 -1.50000 AFIX 0 C32 1 0.152289 0.799227 0.680899 11.00000 0.04022 0.09310 = 0.05233 0.01058 0.02057 0.00247 AFIX 137 H32A 2 0.152958 0.698029 0.686037 11.00000 -1.50000 H32B 2 0.062797 0.827531 0.673887 11.00000 -1.50000 H32C 2 0.181016 0.855967 0.697854 11.00000 -1.50000 AFIX 0 HKLF 4 REM sun16_a.res in P2(1)/n REM wR2 = 0.1648, GooF = S = 1.081, Restrained GooF = 1.081 for all data REM R1 = 0.0620 for 8106 Fo > 4sig(Fo) and 0.0792 for all 10346 data REM 505 parameters refined using 0 restraints END WGHT 0.0487 13.5614 REM Highest difference peak 0.789, deepest hole -0.359, 1-sigma level 0.088 Q1 1 0.5010 0.7413 0.6384 11.00000 0.05 0.79 Q2 1 0.5368 0.5160 0.6090 11.00000 0.05 0.65 Q3 1 0.4524 0.4622 0.6621 11.00000 0.05 0.63 Q4 1 0.4647 0.3944 0.5787 11.00000 0.05 0.52 Q5 1 0.5515 0.6233 0.6393 11.00000 0.05 0.47 Q6 1 0.6161 0.6755 0.6438 11.00000 0.05 0.47 Q7 1 0.5832 0.7770 0.5574 11.00000 0.05 0.42 Q8 1 0.3052 0.6015 0.6214 11.00000 0.05 0.40 Q9 1 0.7541 0.4001 0.6009 11.00000 0.05 0.39 Q10 1 0.2606 0.7537 0.5777 11.00000 0.05 0.37 Q11 1 0.5425 0.7006 0.6024 11.00000 0.05 0.34 Q12 1 0.6863 0.6401 0.6208 11.00000 0.05 0.34 ; _shelx_res_checksum 96618 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co1 Co 0.58630(5) 0.60527(5) 0.61378(2) 0.02490(13) Uani 1 1 d . . . . . P2 P 0.77734(9) 0.50612(10) 0.61469(2) 0.02762(19) Uani 1 1 d . . . . . P1 P 0.53659(10) 0.75968(10) 0.58045(2) 0.0282(2) Uani 1 1 d . . . . . P3 P 0.46571(10) 0.42666(10) 0.59666(2) 0.0337(2) Uani 1 1 d . . . . . Si1 Si 0.49424(10) 0.62797(11) 0.65417(2) 0.0281(2) Uani 1 1 d . . . . . Cl1 Cl 0.39442(12) 0.45767(11) 0.67580(2) 0.0454(3) Uani 1 1 d . . . . . O2 O 0.8883(3) 0.6325(3) 0.61678(6) 0.0348(6) Uani 1 1 d . . . . . O1 O 0.5708(3) 0.9186(3) 0.59356(6) 0.0342(6) Uani 1 1 d . . . . . N1 N 0.3792(3) 0.7711(3) 0.66613(7) 0.0317(7) Uani 1 1 d . . . . . N2 N 0.5655(3) 0.7188(3) 0.68849(6) 0.0319(7) Uani 1 1 d . . . . . C16 C 0.8491(4) 0.3902(4) 0.64383(8) 0.0301(7) Uani 1 1 d . . . . . C13 C 0.6330(4) 0.9166(4) 0.62235(8) 0.0310(8) Uani 1 1 d . . . . . H13A H 0.565577 0.931852 0.636225 0.037 Uiso 1 1 calc R U . . . H13B H 0.697877 0.995067 0.624687 0.037 Uiso 1 1 calc R U . . . C14 C 0.7018(4) 0.7760(4) 0.62861(8) 0.0290(7) Uani 1 1 d . . . . . H14 H 0.720556 0.766409 0.649852 0.035 Uiso 1 1 calc R U . . . C21 C 0.9854(4) 0.3826(4) 0.64941(9) 0.0371(9) Uani 1 1 d . . . . . H21 H 1.040746 0.440459 0.638782 0.045 Uiso 1 1 calc R U . . . C7 C 0.6211(4) 0.7751(4) 0.54695(8) 0.0325(8) Uani 1 1 d . . . . . C15 C 0.8315(4) 0.7727(4) 0.61458(9) 0.0314(8) Uani 1 1 d . . . . . H15A H 0.816215 0.799671 0.594103 0.038 Uiso 1 1 calc R U . . . H15B H 0.893338 0.842419 0.624114 0.038 Uiso 1 1 calc R U . . . C1 C 0.3692(4) 0.7975(4) 0.56385(8) 0.0330(8) Uani 1 1 d . . . . . C2 C 0.2963(4) 0.9120(5) 0.57310(9) 0.0403(9) Uani 1 1 d . . . . . H2 H 0.335037 0.975217 0.587224 0.048 Uiso 1 1 calc R U . . . C22 C 0.8440(4) 0.3993(4) 0.58580(8) 0.0329(8) Uani 1 1 d . . . . . C36 C 0.4440(4) 0.9228(4) 0.70941(8) 0.0354(8) Uani 1 1 d . . . . . C27 C 0.8162(4) 0.2542(5) 0.58339(9) 0.0405(9) Uani 1 1 d . . . . . H27 H 0.764564 0.210094 0.596968 0.049 Uiso 1 1 calc R U . . . C17 C 0.7709(4) 0.3033(4) 0.65936(8) 0.0343(8) Uani 1 1 d . . . . . H17 H 0.677661 0.307401 0.655973 0.041 Uiso 1 1 calc R U . . . C35 C 0.4619(4) 0.8057(4) 0.68866(8) 0.0320(8) Uani 1 1 d . . . . . C12 C 0.6848(4) 0.6605(5) 0.53584(9) 0.0408(9) Uani 1 1 d . . . . . H12 H 0.687058 0.572132 0.545785 0.049 Uiso 1 1 calc R U . . . C18 C 0.8280(5) 0.2093(5) 0.68002(9) 0.0418(10) Uani 1 1 d . . . . . H18 H 0.773804 0.148828 0.690374 0.050 Uiso 1 1 calc R U . . . C8 C 0.6192(5) 0.9047(5) 0.53200(9) 0.0431(10) Uani 1 1 d . . . . . H8 H 0.575636 0.984816 0.539303 0.052 Uiso 1 1 calc R U . . . C23 C 0.9247(4) 0.4599(5) 0.56659(9) 0.0440(10) Uani 1 1 d . . . . . H23 H 0.947193 0.557942 0.568143 0.053 Uiso 1 1 calc R U . . . C11 C 0.7462(5) 0.6721(6) 0.51017(10) 0.0492(11) Uani 1 1 d . . . . . H11 H 0.789692 0.592116 0.502774 0.059 Uiso 1 1 calc R U . . . C31 C 0.2467(4) 0.8246(5) 0.65721(9) 0.0370(9) Uani 1 1 d . . . . . C34 C 0.1995(4) 0.7362(5) 0.63112(9) 0.0410(9) Uani 1 1 d . . . . . H34A H 0.268802 0.732690 0.617685 0.061 Uiso 1 1 calc R U . . . H34B H 0.120049 0.779496 0.621622 0.061 Uiso 1 1 calc R U . . . H34C H 0.179370 0.639280 0.637236 0.061 Uiso 1 1 calc R U . . . C19 C 0.9626(5) 0.2047(5) 0.68528(9) 0.0460(11) Uani 1 1 d . . . . . H19 H 1.001399 0.141087 0.699327 0.055 Uiso 1 1 calc R U . . . C41 C 0.4880(4) 1.0586(5) 0.70351(9) 0.0395(9) Uani 1 1 d . . . . . H41 H 0.528585 1.075461 0.686184 0.047 Uiso 1 1 calc R U . . . C37 C 0.3827(5) 0.8994(6) 0.73468(10) 0.0498(11) Uani 1 1 d . . . . . H37 H 0.352409 0.806858 0.739105 0.060 Uiso 1 1 calc R U . . . C40 C 0.4738(5) 1.1699(5) 0.72241(11) 0.0519(12) Uani 1 1 d . . . . . H40 H 0.505742 1.262117 0.718250 0.062 Uiso 1 1 calc R U . . . C29 C 0.4932(5) 0.3644(5) 0.56025(10) 0.0461(11) Uani 1 1 d . . . . . H29A H 0.467570 0.439419 0.546325 0.069 Uiso 1 1 calc R U . . . H29B H 0.439954 0.279111 0.555819 0.069 Uiso 1 1 calc R U . . . H29C H 0.586685 0.341585 0.559210 0.069 Uiso 1 1 calc R U . . . C3 C 0.1686(5) 0.9341(6) 0.56193(10) 0.0512(12) Uani 1 1 d . . . . . H3 H 0.120082 1.012001 0.568686 0.061 Uiso 1 1 calc R U . . . C24 C 0.9731(5) 0.3763(6) 0.54479(10) 0.0534(13) Uani 1 1 d . . . . . H24 H 1.028614 0.418014 0.531668 0.064 Uiso 1 1 calc R U . . . C9 C 0.6806(5) 0.9165(5) 0.50660(10) 0.0486(11) Uani 1 1 d . . . . . H9 H 0.679632 1.004751 0.496659 0.058 Uiso 1 1 calc R U . . . C6 C 0.3115(5) 0.7126(5) 0.54215(10) 0.0472(11) Uani 1 1 d . . . . . H6 H 0.360864 0.637136 0.534718 0.057 Uiso 1 1 calc R U . . . C33 C 0.2497(5) 0.9822(5) 0.64949(10) 0.0465(11) Uani 1 1 d . . . . . H33A H 0.270549 1.038417 0.666939 0.070 Uiso 1 1 calc R U . . . H33B H 0.163404 1.010925 0.640582 0.070 Uiso 1 1 calc R U . . . H33C H 0.317232 0.998678 0.635996 0.070 Uiso 1 1 calc R U . . . C20 C 1.0410(4) 0.2914(5) 0.67034(10) 0.0441(10) Uani 1 1 d . . . . . H20 H 1.133958 0.289036 0.674323 0.053 Uiso 1 1 calc R U . . . C10 C 0.7435(5) 0.7995(6) 0.49572(10) 0.0486(11) Uani 1 1 d . . . . . H10 H 0.784711 0.807557 0.478227 0.058 Uiso 1 1 calc R U . . . C26 C 0.8626(5) 0.1734(5) 0.56155(10) 0.0463(11) Uani 1 1 d . . . . . H26 H 0.840265 0.075398 0.559842 0.056 Uiso 1 1 calc R U . . . C42 C 0.6770(5) 0.7019(5) 0.71031(8) 0.0400(9) Uani 1 1 d . . . . . C43 C 0.7623(5) 0.5817(5) 0.70024(10) 0.0499(12) Uani 1 1 d . . . . . H43A H 0.712984 0.492056 0.700207 0.075 Uiso 1 1 calc R U . . . H43B H 0.842311 0.573431 0.713245 0.075 Uiso 1 1 calc R U . . . H43C H 0.786639 0.602136 0.680765 0.075 Uiso 1 1 calc R U . . . C28 C 0.2851(4) 0.4417(5) 0.59348(11) 0.0477(11) Uani 1 1 d . . . . . H28A H 0.252392 0.439340 0.612660 0.072 Uiso 1 1 calc R U . . . H28B H 0.247239 0.362135 0.582049 0.072 Uiso 1 1 calc R U . . . H28C H 0.259370 0.531824 0.584041 0.072 Uiso 1 1 calc R U . . . C4 C 0.1107(5) 0.8469(6) 0.54142(12) 0.0568(14) Uani 1 1 d . . . . . H4 H 0.021785 0.862040 0.534293 0.068 Uiso 1 1 calc R U . . . C30 C 0.4766(5) 0.2545(4) 0.61517(11) 0.0460(11) Uani 1 1 d . . . . . H30A H 0.565531 0.215466 0.614355 0.069 Uiso 1 1 calc R U . . . H30B H 0.412191 0.188478 0.605782 0.069 Uiso 1 1 calc R U . . . H30C H 0.457768 0.267424 0.635262 0.069 Uiso 1 1 calc R U . . . C38 C 0.3659(5) 1.0130(7) 0.75352(11) 0.0594(14) Uani 1 1 d . . . . . H38 H 0.322128 0.998137 0.770512 0.071 Uiso 1 1 calc R U . . . C25 C 0.9409(5) 0.2350(6) 0.54234(10) 0.0523(12) Uani 1 1 d . . . . . H25 H 0.972701 0.179558 0.527335 0.063 Uiso 1 1 calc R U . . . C39 C 0.4128(5) 1.1461(6) 0.74738(11) 0.0563(13) Uani 1 1 d . . . . . H39 H 0.403179 1.222308 0.760432 0.068 Uiso 1 1 calc R U . . . C5 C 0.1827(6) 0.7358(6) 0.53106(12) 0.0598(14) Uani 1 1 d . . . . . H5 H 0.144033 0.675471 0.516385 0.072 Uiso 1 1 calc R U . . . C44 C 0.6291(7) 0.6587(7) 0.73938(11) 0.0702(17) Uani 1 1 d . . . . . H44A H 0.575566 0.735663 0.746591 0.105 Uiso 1 1 calc R U . . . H44B H 0.705267 0.640992 0.753077 0.105 Uiso 1 1 calc R U . . . H44C H 0.575805 0.571976 0.737056 0.105 Uiso 1 1 calc R U . . . C45 C 0.7602(5) 0.8377(5) 0.71351(12) 0.0573(14) Uani 1 1 d . . . . . H45A H 0.785087 0.867948 0.694593 0.086 Uiso 1 1 calc R U . . . H45B H 0.839940 0.818786 0.726092 0.086 Uiso 1 1 calc R U . . . H45C H 0.708883 0.913160 0.721887 0.086 Uiso 1 1 calc R U . . . C32 C 0.1523(5) 0.7992(7) 0.68090(11) 0.0610(15) Uani 1 1 d . . . . . H32A H 0.152958 0.698029 0.686037 0.091 Uiso 1 1 calc R U . . . H32B H 0.062797 0.827531 0.673887 0.091 Uiso 1 1 calc R U . . . H32C H 0.181016 0.855967 0.697854 0.091 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 Co1 0.0283(3) 0.0219(2) 0.0243(2) 0.00168(19) 0.00075(19) 0.0029(2) P2 0.0295(4) 0.0239(4) 0.0295(4) 0.0020(3) 0.0032(3) 0.0027(4) P1 0.0349(5) 0.0237(4) 0.0254(4) 0.0017(3) -0.0014(3) 0.0038(4) P3 0.0361(5) 0.0254(5) 0.0386(5) -0.0013(4) -0.0033(4) 0.0008(4) Si1 0.0321(5) 0.0258(5) 0.0265(5) 0.0033(4) 0.0025(4) 0.0006(4) Cl1 0.0570(6) 0.0380(5) 0.0422(5) 0.0097(4) 0.0099(5) -0.0098(5) O2 0.0327(14) 0.0253(13) 0.0465(16) 0.0052(11) 0.0042(11) 0.0008(11) O1 0.0439(15) 0.0253(13) 0.0320(13) 0.0027(10) -0.0057(11) 0.0035(11) N1 0.0329(16) 0.0346(17) 0.0281(15) 0.0021(13) 0.0049(12) 0.0053(13) N2 0.0369(17) 0.0332(16) 0.0254(15) 0.0003(12) 0.0014(12) 0.0069(14) C16 0.0330(19) 0.0264(17) 0.0308(18) -0.0010(14) 0.0028(14) 0.0049(15) C13 0.037(2) 0.0253(17) 0.0307(18) 0.0013(14) 0.0005(15) -0.0028(15) C14 0.0337(19) 0.0247(17) 0.0280(17) -0.0001(14) -0.0013(14) -0.0013(15) C21 0.035(2) 0.034(2) 0.042(2) 0.0066(17) 0.0031(16) 0.0043(17) C7 0.0315(19) 0.037(2) 0.0286(18) 0.0033(15) -0.0016(14) 0.0007(16) C15 0.0292(18) 0.0233(17) 0.041(2) 0.0031(15) 0.0012(15) -0.0052(14) C1 0.042(2) 0.0307(19) 0.0260(17) 0.0077(15) -0.0019(15) 0.0028(16) C2 0.043(2) 0.046(2) 0.032(2) 0.0030(17) 0.0013(17) 0.0146(19) C22 0.0306(19) 0.036(2) 0.0321(19) 0.0035(15) 0.0007(15) 0.0105(16) C36 0.041(2) 0.035(2) 0.0305(19) 0.0011(16) 0.0060(16) 0.0067(17) C27 0.047(2) 0.036(2) 0.039(2) -0.0034(17) 0.0065(18) 0.0067(19) C17 0.036(2) 0.0312(19) 0.036(2) 0.0030(16) 0.0030(16) 0.0004(16) C35 0.039(2) 0.0301(18) 0.0274(18) 0.0041(14) 0.0073(15) -0.0001(16) C12 0.049(2) 0.044(2) 0.0296(19) 0.0039(17) 0.0060(17) 0.008(2) C18 0.049(2) 0.036(2) 0.040(2) 0.0091(18) 0.0034(18) 0.0044(19) C8 0.054(3) 0.037(2) 0.039(2) 0.0092(18) 0.0081(19) 0.003(2) C23 0.048(2) 0.049(3) 0.036(2) 0.0070(19) 0.0099(18) 0.010(2) C11 0.055(3) 0.058(3) 0.036(2) -0.002(2) 0.011(2) 0.015(2) C31 0.0305(19) 0.047(2) 0.035(2) 0.0078(17) 0.0126(16) 0.0089(17) C34 0.032(2) 0.045(2) 0.046(2) 0.0073(19) 0.0015(17) -0.0009(18) C19 0.058(3) 0.044(2) 0.036(2) 0.0063(18) 0.0008(19) 0.017(2) C41 0.046(2) 0.038(2) 0.035(2) 0.0020(17) 0.0036(17) 0.0076(19) C37 0.059(3) 0.057(3) 0.036(2) -0.001(2) 0.018(2) -0.002(2) C40 0.061(3) 0.039(2) 0.054(3) -0.006(2) -0.009(2) 0.012(2) C29 0.053(3) 0.035(2) 0.048(2) -0.0077(19) -0.010(2) 0.008(2) C3 0.043(2) 0.068(3) 0.042(2) 0.012(2) 0.0053(19) 0.019(2) C24 0.050(3) 0.075(4) 0.037(2) 0.007(2) 0.014(2) 0.017(3) C9 0.058(3) 0.048(3) 0.041(2) 0.014(2) 0.009(2) -0.001(2) C6 0.058(3) 0.037(2) 0.044(2) -0.0007(19) -0.017(2) 0.007(2) C33 0.051(3) 0.044(2) 0.044(2) -0.0012(19) -0.001(2) 0.013(2) C20 0.034(2) 0.048(2) 0.049(2) 0.005(2) -0.0034(18) 0.0135(19) C10 0.047(3) 0.065(3) 0.034(2) 0.006(2) 0.0077(18) -0.003(2) C26 0.056(3) 0.040(2) 0.042(2) -0.0079(19) -0.002(2) 0.010(2) C42 0.051(2) 0.039(2) 0.0281(19) -0.0022(16) -0.0080(17) 0.0122(19) C43 0.059(3) 0.048(3) 0.040(2) -0.006(2) -0.011(2) 0.021(2) C28 0.040(2) 0.045(2) 0.056(3) -0.001(2) -0.008(2) -0.007(2) C4 0.036(2) 0.071(3) 0.061(3) 0.026(3) -0.011(2) 0.006(2) C30 0.049(3) 0.029(2) 0.058(3) 0.0029(19) -0.007(2) -0.0069(19) C38 0.064(3) 0.077(4) 0.039(2) -0.013(2) 0.018(2) 0.008(3) C25 0.061(3) 0.063(3) 0.033(2) -0.009(2) 0.002(2) 0.022(3) C39 0.060(3) 0.056(3) 0.053(3) -0.018(2) 0.008(2) 0.013(3) C5 0.067(3) 0.046(3) 0.061(3) 0.010(2) -0.033(3) -0.006(2) C44 0.098(5) 0.079(4) 0.033(2) 0.015(3) 0.004(3) 0.033(4) C45 0.058(3) 0.042(3) 0.067(3) -0.014(2) -0.026(2) 0.008(2) C32 0.040(3) 0.093(4) 0.052(3) 0.011(3) 0.021(2) 0.002(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co -0.6673 2.8829 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.2148 0.2489 '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 P2 Co1 P1 117.73(4) . . ? P2 Co1 P3 98.92(4) . . ? P2 Co1 Si1 118.24(4) . . ? P1 Co1 P3 99.09(4) . . ? P1 Co1 Si1 117.77(4) . . ? Si1 Co1 P3 97.14(4) . . ? C14 Co1 P2 80.85(11) . . ? C14 Co1 P1 79.41(10) . . ? C14 Co1 P3 178.10(11) . . ? C14 Co1 Si1 84.60(11) . . ? O2 P2 Co1 107.76(10) . . ? O2 P2 C16 98.78(16) . . ? O2 P2 C22 98.41(17) . . ? C16 P2 Co1 125.01(13) . . ? C16 P2 C22 94.08(16) . . ? C22 P2 Co1 126.97(13) . . ? O1 P1 Co1 108.13(10) . . ? O1 P1 C7 98.36(17) . . ? O1 P1 C1 98.25(16) . . ? C7 P1 Co1 124.38(13) . . ? C7 P1 C1 95.96(17) . . ? C1 P1 Co1 125.99(13) . . ? C29 P3 Co1 117.33(17) . . ? C28 P3 Co1 119.88(16) . . ? C28 P3 C29 100.0(2) . . ? C30 P3 Co1 119.44(15) . . ? C30 P3 C29 98.5(2) . . ? C30 P3 C28 97.4(2) . . ? Co1 Si1 Cl1 125.11(6) . . ? N1 Si1 Co1 129.86(11) . . ? N1 Si1 Cl1 93.61(11) . . ? N1 Si1 N2 68.78(14) . . ? N2 Si1 Co1 127.57(11) . . ? N2 Si1 Cl1 95.66(11) . . ? C15 O2 P2 112.9(2) . . ? C13 O1 P1 113.7(2) . . ? C35 N1 Si1 92.3(2) . . ? C35 N1 C31 130.4(3) . . ? C31 N1 Si1 137.2(3) . . ? C35 N2 Si1 91.7(2) . . ? C35 N2 C42 128.9(3) . . ? C42 N2 Si1 139.0(3) . . ? C21 C16 P2 119.9(3) . . ? C17 C16 P2 121.5(3) . . ? C17 C16 C21 118.5(4) . . ? O1 C13 H13A 109.5 . . ? O1 C13 H13B 109.5 . . ? O1 C13 C14 110.8(3) . . ? H13A C13 H13B 108.1 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? Co1 C14 H14 108.7 . . ? C13 C14 Co1 111.6(2) . . ? C13 C14 H14 108.7 . . ? C13 C14 C15 109.9(3) . . ? C15 C14 Co1 109.2(2) . . ? C15 C14 H14 108.7 . . ? C16 C21 H21 119.7 . . ? C20 C21 C16 120.6(4) . . ? C20 C21 H21 119.7 . . ? C12 C7 P1 121.4(3) . . ? C12 C7 C8 118.6(4) . . ? C8 C7 P1 120.0(3) . . ? O2 C15 C14 110.3(3) . . ? O2 C15 H15A 109.6 . . ? O2 C15 H15B 109.6 . . ? C14 C15 H15A 109.6 . . ? C14 C15 H15B 109.6 . . ? H15A C15 H15B 108.1 . . ? C2 C1 P1 120.8(3) . . ? C6 C1 P1 121.4(3) . . ? C6 C1 C2 117.8(4) . . ? C1 C2 H2 119.7 . . ? C3 C2 C1 120.5(4) . . ? C3 C2 H2 119.7 . . ? C27 C22 P2 120.3(3) . . ? C23 C22 P2 121.2(3) . . ? C23 C22 C27 118.4(4) . . ? C41 C36 C35 119.5(4) . . ? C41 C36 C37 119.1(4) . . ? C37 C36 C35 121.4(4) . . ? C22 C27 H27 119.4 . . ? C26 C27 C22 121.1(4) . . ? C26 C27 H27 119.4 . . ? C16 C17 H17 119.7 . . ? C16 C17 C18 120.5(4) . . ? C18 C17 H17 119.7 . . ? N1 C35 C36 126.4(4) . . ? N2 C35 N1 107.2(3) . . ? N2 C35 C36 126.4(4) . . ? C7 C12 H12 119.5 . . ? C7 C12 C11 121.1(4) . . ? C11 C12 H12 119.5 . . ? C17 C18 H18 120.1 . . ? C19 C18 C17 119.9(4) . . ? C19 C18 H18 120.1 . . ? C7 C8 H8 119.8 . . ? C9 C8 C7 120.3(4) . . ? C9 C8 H8 119.8 . . ? C22 C23 H23 120.0 . . ? C22 C23 C24 119.9(5) . . ? C24 C23 H23 120.0 . . ? C12 C11 H11 120.1 . . ? C10 C11 C12 119.7(4) . . ? C10 C11 H11 120.1 . . ? N1 C31 C34 105.4(3) . . ? N1 C31 C33 111.3(4) . . ? N1 C31 C32 110.7(3) . . ? C34 C31 C33 110.6(3) . . ? C34 C31 C32 108.4(4) . . ? C33 C31 C32 110.2(4) . . ? C31 C34 H34A 109.5 . . ? C31 C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34A C34 H34B 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C18 C19 H19 119.9 . . ? C20 C19 C18 120.2(4) . . ? C20 C19 H19 119.9 . . ? C36 C41 H41 119.4 . . ? C40 C41 C36 121.1(4) . . ? C40 C41 H41 119.4 . . ? C36 C37 H37 120.1 . . ? C36 C37 C38 119.7(5) . . ? C38 C37 H37 120.1 . . ? C41 C40 H40 120.2 . . ? C39 C40 C41 119.5(5) . . ? C39 C40 H40 120.2 . . ? P3 C29 H29A 109.5 . . ? P3 C29 H29B 109.5 . . ? P3 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C2 C3 H3 119.3 . . ? C4 C3 C2 121.3(5) . . ? C4 C3 H3 119.3 . . ? C23 C24 H24 119.8 . . ? C25 C24 C23 120.5(5) . . ? C25 C24 H24 119.8 . . ? C8 C9 H9 120.0 . . ? C10 C9 C8 120.1(4) . . ? C10 C9 H9 120.0 . . ? C1 C6 H6 119.4 . . ? C1 C6 C5 121.2(5) . . ? C5 C6 H6 119.4 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C21 C20 H20 119.8 . . ? C19 C20 C21 120.3(4) . . ? C19 C20 H20 119.8 . . ? C11 C10 C9 120.1(4) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C27 C26 H26 120.0 . . ? C25 C26 C27 120.0(5) . . ? C25 C26 H26 120.0 . . ? N2 C42 C43 107.1(3) . . ? N2 C42 C44 111.1(4) . . ? N2 C42 C45 111.6(3) . . ? C43 C42 C44 107.8(4) . . ? C43 C42 C45 108.9(4) . . ? C45 C42 C44 110.2(4) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? P3 C28 H28A 109.5 . . ? P3 C28 H28B 109.5 . . ? P3 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C3 C4 H4 120.4 . . ? C3 C4 C5 119.3(4) . . ? C5 C4 H4 120.4 . . ? P3 C30 H30A 109.5 . . ? P3 C30 H30B 109.5 . . ? P3 C30 H30C 109.5 . . ? H30A C30 H30B 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C37 C38 H38 120.0 . . ? C39 C38 C37 119.9(5) . . ? C39 C38 H38 120.0 . . ? C24 C25 C26 120.0(4) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C40 C39 H39 119.7 . . ? C38 C39 C40 120.6(5) . . ? C38 C39 H39 119.7 . . ? C6 C5 H5 120.1 . . ? C4 C5 C6 119.8(5) . . ? C4 C5 H5 120.1 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45B 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? 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 P2 2.1525(10) . ? Co1 P1 2.1583(10) . ? Co1 P3 2.1920(11) . ? Co1 Si1 2.1815(11) . ? Co1 C14 2.075(4) . ? P2 O2 1.636(3) . ? P2 C16 1.848(4) . ? P2 C22 1.852(4) . ? P1 O1 1.640(3) . ? P1 C7 1.849(4) . ? P1 C1 1.850(4) . ? P3 C29 1.840(5) . ? P3 C28 1.837(5) . ? P3 C30 1.833(4) . ? Si1 Cl1 2.1839(14) . ? Si1 N1 1.895(3) . ? Si1 N2 1.908(3) . ? O2 C15 1.437(4) . ? O1 C13 1.441(4) . ? N1 C35 1.335(5) . ? N1 C31 1.468(5) . ? N2 C35 1.334(5) . ? N2 C42 1.474(5) . ? C16 C21 1.393(6) . ? C16 C17 1.384(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C14 1.512(5) . ? C14 H14 1.0000 . ? C14 C15 1.519(5) . ? C21 H21 0.9500 . ? C21 C20 1.387(6) . ? C7 C12 1.379(6) . ? C7 C8 1.402(6) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C1 C2 1.393(6) . ? C1 C6 1.383(6) . ? C2 H2 0.9500 . ? C2 C3 1.378(6) . ? C22 C27 1.394(6) . ? C22 C23 1.385(6) . ? C36 C35 1.486(5) . ? C36 C41 1.386(6) . ? C36 C37 1.395(6) . ? C27 H27 0.9500 . ? C27 C26 1.383(6) . ? C17 H17 0.9500 . ? C17 C18 1.400(6) . ? C12 H12 0.9500 . ? C12 C11 1.399(6) . ? C18 H18 0.9500 . ? C18 C19 1.372(7) . ? C8 H8 0.9500 . ? C8 C9 1.388(6) . ? C23 H23 0.9500 . ? C23 C24 1.406(6) . ? C11 H11 0.9500 . ? C11 C10 1.373(7) . ? C31 C34 1.521(6) . ? C31 C33 1.524(6) . ? C31 C32 1.540(6) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C19 H19 0.9500 . ? C19 C20 1.369(7) . ? C41 H41 0.9500 . ? C41 C40 1.383(6) . ? C37 H37 0.9500 . ? C37 C38 1.402(7) . ? C40 H40 0.9500 . ? C40 C39 1.381(8) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C3 H3 0.9500 . ? C3 C4 1.359(8) . ? C24 H24 0.9500 . ? C24 C25 1.369(8) . ? C9 H9 0.9500 . ? C9 C10 1.388(7) . ? C6 H6 0.9500 . ? C6 C5 1.388(7) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C20 H20 0.9500 . ? C10 H10 0.9500 . ? C26 H26 0.9500 . ? C26 C25 1.373(7) . ? C42 C43 1.521(6) . ? C42 C44 1.533(7) . ? C42 C45 1.531(7) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C4 H4 0.9500 . ? C4 C5 1.384(8) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C38 H38 0.9500 . ? C38 C39 1.376(8) . ? C25 H25 0.9500 . ? C39 H39 0.9500 . ? C5 H5 0.9500 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Co1 P2 O2 C15 -5.8(3) . . . . ? Co1 P2 C16 C21 -151.5(3) . . . . ? Co1 P2 C16 C17 32.3(4) . . . . ? Co1 P2 C22 C27 -85.0(3) . . . . ? Co1 P2 C22 C23 96.5(3) . . . . ? Co1 P1 O1 C13 4.4(3) . . . . ? Co1 P1 C7 C12 25.1(4) . . . . ? Co1 P1 C7 C8 -156.0(3) . . . . ? Co1 P1 C1 C2 97.7(3) . . . . ? Co1 P1 C1 C6 -81.5(4) . . . . ? Co1 Si1 N1 C35 -120.9(2) . . . . ? Co1 Si1 N1 C31 63.2(4) . . . . ? Co1 C14 C15 O2 -48.8(4) . . . . ? P2 O2 C15 C14 34.5(4) . . . . ? P2 C16 C21 C20 -177.1(3) . . . . ? P2 C16 C17 C18 175.7(3) . . . . ? P2 C22 C27 C26 178.5(3) . . . . ? P2 C22 C23 C24 -179.6(3) . . . . ? P1 O1 C13 C14 23.9(4) . . . . ? P1 C7 C12 C11 178.7(4) . . . . ? P1 C7 C8 C9 -179.0(4) . . . . ? P1 C1 C2 C3 -175.8(3) . . . . ? P1 C1 C6 C5 175.7(4) . . . . ? Si1 N1 C35 N2 -1.3(3) . . . . ? Si1 N1 C35 C36 176.6(4) . . . . ? Si1 N1 C31 C34 -1.2(5) . . . . ? Si1 N1 C31 C33 -121.2(4) . . . . ? Si1 N1 C31 C32 115.8(4) . . . . ? Si1 N2 C35 N1 1.3(3) . . . . ? Si1 N2 C35 C36 -176.6(4) . . . . ? Si1 N2 C42 C43 5.7(6) . . . . ? Si1 N2 C42 C44 -111.9(5) . . . . ? Si1 N2 C42 C45 124.7(4) . . . . ? Cl1 Si1 N1 C35 95.6(2) . . . . ? Cl1 Si1 N1 C31 -80.3(4) . . . . ? O2 P2 C16 C21 -32.5(3) . . . . ? O2 P2 C16 C17 151.3(3) . . . . ? O2 P2 C22 C27 155.1(3) . . . . ? O2 P2 C22 C23 -23.3(4) . . . . ? O1 P1 C7 C12 143.9(3) . . . . ? O1 P1 C7 C8 -37.2(4) . . . . ? O1 P1 C1 C2 -21.9(4) . . . . ? O1 P1 C1 C6 158.9(4) . . . . ? O1 C13 C14 Co1 -43.7(4) . . . . ? O1 C13 C14 C15 77.5(4) . . . . ? N2 Si1 N1 C35 1.0(2) . . . . ? N2 Si1 N1 C31 -175.0(4) . . . . ? C16 P2 O2 C15 -137.0(3) . . . . ? C16 P2 C22 C27 55.6(4) . . . . ? C16 P2 C22 C23 -122.9(4) . . . . ? C16 C21 C20 C19 1.7(7) . . . . ? C16 C17 C18 C19 1.0(6) . . . . ? C13 C14 C15 O2 -171.6(3) . . . . ? C21 C16 C17 C18 -0.5(6) . . . . ? C7 P1 O1 C13 -126.1(3) . . . . ? C7 P1 C1 C2 -121.2(3) . . . . ? C7 P1 C1 C6 59.6(4) . . . . ? C7 C12 C11 C10 0.1(7) . . . . ? C7 C8 C9 C10 0.5(7) . . . . ? C1 P1 O1 C13 136.6(3) . . . . ? C1 P1 C7 C12 -116.8(4) . . . . ? C1 P1 C7 C8 62.1(4) . . . . ? C1 C2 C3 C4 -0.9(7) . . . . ? C1 C6 C5 C4 1.1(8) . . . . ? C2 C1 C6 C5 -3.5(7) . . . . ? C2 C3 C4 C5 -1.7(8) . . . . ? C22 P2 O2 C15 127.5(3) . . . . ? C22 P2 C16 C21 66.7(3) . . . . ? C22 P2 C16 C17 -109.5(3) . . . . ? C22 C27 C26 C25 2.1(7) . . . . ? C22 C23 C24 C25 0.2(7) . . . . ? C36 C41 C40 C39 -1.1(7) . . . . ? C36 C37 C38 C39 -1.6(8) . . . . ? C27 C22 C23 C24 1.9(6) . . . . ? C27 C26 C25 C24 0.0(7) . . . . ? C17 C16 C21 C20 -0.9(6) . . . . ? C17 C18 C19 C20 -0.2(7) . . . . ? C35 N1 C31 C34 -175.9(4) . . . . ? C35 N1 C31 C33 64.2(5) . . . . ? C35 N1 C31 C32 -58.8(6) . . . . ? C35 N2 C42 C43 176.3(4) . . . . ? C35 N2 C42 C44 58.8(6) . . . . ? C35 N2 C42 C45 -64.6(6) . . . . ? C35 C36 C41 C40 -179.6(4) . . . . ? C35 C36 C37 C38 -179.0(5) . . . . ? C12 C7 C8 C9 -0.1(7) . . . . ? C12 C11 C10 C9 0.3(8) . . . . ? C18 C19 C20 C21 -1.2(7) . . . . ? C8 C7 C12 C11 -0.2(7) . . . . ? C8 C9 C10 C11 -0.6(8) . . . . ? C23 C22 C27 C26 -3.0(6) . . . . ? C23 C24 C25 C26 -1.1(7) . . . . ? C31 N1 C35 N2 175.0(4) . . . . ? C31 N1 C35 C36 -7.1(6) . . . . ? C41 C36 C35 N1 -87.4(5) . . . . ? C41 C36 C35 N2 90.1(5) . . . . ? C41 C36 C37 C38 0.4(7) . . . . ? C41 C40 C39 C38 -0.2(8) . . . . ? C37 C36 C35 N1 92.0(5) . . . . ? C37 C36 C35 N2 -90.5(6) . . . . ? C37 C36 C41 C40 1.0(7) . . . . ? C37 C38 C39 C40 1.6(9) . . . . ? C3 C4 C5 C6 1.6(8) . . . . ? C6 C1 C2 C3 3.4(6) . . . . ? C42 N2 C35 N1 -172.5(4) . . . . ? C42 N2 C35 C36 9.6(7) . . . . ?