#------------------------------------------------------------------------------ #$Date: 2021-10-29 02:35:07 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270118 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/86/7708606.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_7708606 loop_ _publ_author_name 'Zhang, Bingyi' 'Roesky, Herbert W.' 'Ma, Xiaoli' 'Yan, Ben' 'Ni, Congjian' 'Yu, Hailong' 'Yang, Zhi' _publ_section_title ; An Efficient Catalytic Method for Hydrophosphination of Heterocumulenes with Diethylzinc as Precatalyst without a Solvent ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02706A _journal_year 2021 _chemical_formula_moiety 'C42 H58 N4 P2 Zn2' _chemical_formula_sum 'C42 H58 N4 P2 Zn2' _chemical_formula_weight 811.60 _chemical_name_systematic Zn-C _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-06-25 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-07-20 deposited with the CCDC. 2021-08-31 downloaded from the CCDC. ; _cell_angle_alpha 101.438(2) _cell_angle_beta 98.239(2) _cell_angle_gamma 106.0400(10) _cell_formula_units_Z 2 _cell_length_a 8.4939(4) _cell_length_b 14.3347(7) _cell_length_c 18.6216(9) _cell_measurement_reflns_used 9956 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.41 _cell_measurement_theta_min 2.28 _cell_volume 2088.01(18) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0662 _diffrn_reflns_av_unetI/netI 0.0495 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 20416 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.141 _diffrn_source_current 35.0 _diffrn_source_power 1.575 _diffrn_source_voltage 45.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.258 _exptl_absorpt_correction_type none _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.291 _exptl_crystal_description block _exptl_crystal_F_000 856 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.325 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.067 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 451 _refine_ls_number_reflns 7329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0340 _refine_ls_R_factor_gt 0.0271 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0669 _refine_ls_wR_factor_ref 0.0689 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6228 _reflns_number_total 7329 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02706a2.cif _cod_data_source_block 1 _cod_database_code 7708606 _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 0.884 _shelx_estimated_absorpt_t_min 0.787 _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: C27(H27), C36(H36), C34(H34), C30(H30) 2.b Secondary CH2 refined with riding coordinates: C42(H42A,H42B), C39(H39A,H39B) 2.c Me refined with riding coordinates: C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C33(H33A,H33B, H33C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C32(H32A,H32B,H32C), C31(H31A, H31B,H31C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C) 2.d Aromatic/amide H refined with riding coordinates: C20(H20), C16(H16), C22(H22), C18(H18), C2(H2), C8(H8), C15(H15), C9(H9), C3(H3), C6(H6), C5(H5), C4(H4), C12(H12), C23(H23), C14(H14), C11(H11), C10(H10), C21(H21), C13(H13), C24(H24) ; _shelx_res_file ; TITL 1_a.res in P-1 1.res created by SHELXL-2018/3 at 18:09:06 on 25-Jun-2021 CELL 0.71073 8.4939 14.3347 18.6216 101.438 98.239 106.04 ZERR 2 0.0004 0.0007 0.0009 0.002 0.002 0.001 LATT 1 SFAC C H N P Zn UNIT 84 116 8 4 4 L.S. 4 PLAN 5 SIZE 0.2 0.15 0.1 TEMP 23 CONF FREE Zn2 Zn1 BOND $H htab MORE -1 fmap 2 acta OMIT -1 50 REM REM REM WGHT 0.033400 FVAR 0.45851 ZN2 5 0.528054 0.812217 0.310988 11.00000 0.01412 0.01627 = 0.02245 0.00651 0.00130 0.00366 ZN1 5 0.341260 0.658951 0.174360 11.00000 0.02147 0.01533 = 0.01925 0.00464 0.00714 0.00625 P1 4 0.269067 0.973782 0.177753 11.00000 0.01703 0.01598 = 0.01781 0.00640 0.00442 0.00701 P2 4 0.124468 0.546153 0.358176 11.00000 0.01466 0.01888 = 0.01834 0.00718 0.00483 0.00516 N4 3 0.390487 0.802053 0.165937 11.00000 0.01685 0.01684 = 0.01788 0.00664 0.00730 0.00644 N1 3 0.176975 0.632512 0.241214 11.00000 0.01410 0.01590 = 0.01823 0.00560 0.00348 0.00503 N3 3 0.348822 0.871676 0.279919 11.00000 0.01525 0.01413 = 0.01680 0.00461 0.00450 0.00511 N2 3 0.422261 0.675594 0.326605 11.00000 0.01270 0.01665 = 0.01925 0.00686 0.00208 0.00606 C25 1 0.340545 0.871433 0.208509 11.00000 0.01023 0.01415 = 0.02097 0.00654 0.00233 0.00085 C26 1 0.256262 0.626701 0.305790 11.00000 0.01698 0.01264 = 0.01762 0.00329 0.00652 0.00775 C7 1 0.218147 0.599339 0.457699 11.00000 0.01671 0.01828 = 0.01829 0.00734 0.00873 0.00252 C19 1 0.473670 1.067327 0.188767 11.00000 0.02173 0.01654 = 0.01629 0.00319 0.00651 0.00500 C27 1 0.534280 0.642530 0.377887 11.00000 0.01551 0.02059 = 0.02204 0.01110 0.00318 0.00763 AFIX 13 H27 2 0.466179 0.583319 0.390695 11.00000 -1.20000 AFIX 0 C1 1 0.182626 0.431972 0.332680 11.00000 0.01321 0.01641 = 0.01853 0.00271 -0.00209 0.00130 C20 1 0.621995 1.061096 0.227127 11.00000 0.02310 0.02093 = 0.02063 0.00664 0.00494 0.00510 AFIX 43 H20 2 0.620960 1.004392 0.244406 11.00000 -1.20000 AFIX 0 C16 1 0.263087 0.967534 0.022073 11.00000 0.02410 0.01690 = 0.02262 0.00512 0.00545 0.00519 AFIX 43 H16 2 0.369345 1.014681 0.036121 11.00000 -1.20000 AFIX 0 C22 1 0.480060 1.154060 0.163656 11.00000 0.02921 0.01905 = 0.01894 0.00420 0.00481 0.00825 AFIX 43 H22 2 0.382590 1.160412 0.138186 11.00000 -1.20000 AFIX 0 C17 1 0.185342 0.931225 0.076559 11.00000 0.01868 0.01685 = 0.01947 0.00614 0.00405 0.01093 C18 1 0.025805 0.862047 0.053732 11.00000 0.01630 0.02589 = 0.02785 0.00950 0.00693 0.00829 AFIX 43 H18 2 -0.029383 0.838650 0.089427 11.00000 -1.20000 AFIX 0 C2 1 0.254273 0.411516 0.270977 11.00000 0.02106 0.01943 = 0.02188 0.00494 0.00123 0.00457 AFIX 43 H2 2 0.284095 0.459744 0.244280 11.00000 -1.20000 AFIX 0 C8 1 0.177646 0.683842 0.491248 11.00000 0.02609 0.02275 = 0.02454 0.01076 0.01329 0.01025 AFIX 43 H8 2 0.106840 0.708165 0.462635 11.00000 -1.20000 AFIX 0 C15 1 0.183171 0.933871 -0.052658 11.00000 0.03654 0.02538 = 0.02091 0.00797 0.00790 0.01140 AFIX 43 H15 2 0.235841 0.958820 -0.088485 11.00000 -1.20000 AFIX 0 C9 1 0.318067 0.562299 0.503846 11.00000 0.02225 0.01621 = 0.02264 0.00620 0.00640 0.00551 AFIX 43 H9 2 0.343834 0.505020 0.483544 11.00000 -1.20000 AFIX 0 C36 1 0.265623 0.925328 0.330292 11.00000 0.02108 0.02022 = 0.01822 0.00554 0.00551 0.00982 AFIX 13 H36 2 0.167896 0.933549 0.300401 11.00000 -1.20000 AFIX 0 C29 1 0.618294 0.723453 0.449950 11.00000 0.02199 0.02950 = 0.02526 0.01116 -0.00245 0.00196 AFIX 33 H29A 2 0.689606 0.699948 0.481815 11.00000 -1.50000 H29B 2 0.684097 0.782579 0.438420 11.00000 -1.50000 H29C 2 0.534287 0.738987 0.475166 11.00000 -1.50000 AFIX 0 C3 1 0.281502 0.320419 0.249017 11.00000 0.02802 0.02321 = 0.02589 -0.00019 0.00348 0.00872 AFIX 43 H3 2 0.328307 0.307744 0.207371 11.00000 -1.20000 AFIX 0 C34 1 0.453617 0.820533 0.098307 11.00000 0.02280 0.02147 = 0.02175 0.01110 0.01142 0.01091 AFIX 13 H34 2 0.451448 0.887222 0.093998 11.00000 -1.20000 AFIX 0 C6 1 0.137653 0.357324 0.370966 11.00000 0.02089 0.01882 = 0.02118 0.00308 -0.00053 -0.00254 AFIX 43 H6 2 0.085900 0.368069 0.411220 11.00000 -1.20000 AFIX 0 C5 1 0.169882 0.267243 0.349182 11.00000 0.03005 0.01658 = 0.02837 0.00902 -0.00919 -0.00158 AFIX 43 H5 2 0.143537 0.219223 0.376334 11.00000 -1.20000 AFIX 0 C30 1 -0.006445 0.603475 0.217182 11.00000 0.01474 0.02576 = 0.02384 0.00993 0.00122 0.00370 AFIX 13 H30 2 -0.056012 0.604453 0.261610 11.00000 -1.20000 AFIX 0 C4 1 0.240060 0.247996 0.288157 11.00000 0.03021 0.01582 = 0.03543 -0.00143 -0.00810 0.00750 AFIX 43 H4 2 0.259426 0.186977 0.273379 11.00000 -1.20000 AFIX 0 C28 1 0.663687 0.612754 0.337683 11.00000 0.01849 0.03043 = 0.04020 0.01659 0.00895 0.01257 AFIX 33 H28A 2 0.736113 0.591385 0.370740 11.00000 -1.50000 H28B 2 0.607635 0.558854 0.294008 11.00000 -1.50000 H28C 2 0.728889 0.669254 0.322957 11.00000 -1.50000 AFIX 0 C38 1 0.207140 0.861421 0.383727 11.00000 0.02904 0.02757 = 0.02377 0.00963 0.01212 0.01283 AFIX 33 H38A 2 0.152433 0.894893 0.417169 11.00000 -1.50000 H38B 2 0.130112 0.797612 0.355439 11.00000 -1.50000 H38C 2 0.302076 0.851547 0.412193 11.00000 -1.50000 AFIX 0 C42 1 0.770675 0.888475 0.331400 11.00000 0.01571 0.02689 = 0.03853 0.01426 -0.00051 0.00247 AFIX 23 H42A 2 0.833722 0.843776 0.341461 11.00000 -1.20000 H42B 2 0.795965 0.907692 0.286219 11.00000 -1.20000 AFIX 0 C12 1 0.378890 0.609399 0.578927 11.00000 0.02691 0.02641 = 0.02275 0.01070 0.00404 0.00527 AFIX 43 H12 2 0.444900 0.583589 0.608670 11.00000 -1.20000 AFIX 0 C23 1 0.630919 1.230641 0.176523 11.00000 0.04403 0.01604 = 0.02108 0.00442 0.01098 0.00372 AFIX 43 H23 2 0.633749 1.287520 0.159213 11.00000 -1.20000 AFIX 0 C33 1 0.344069 0.744207 0.027275 11.00000 0.03735 0.03297 = 0.02199 0.00731 0.01142 0.01829 AFIX 33 H33A 2 0.388635 0.758462 -0.015315 11.00000 -1.50000 H33B 2 0.342506 0.678044 0.030761 11.00000 -1.50000 H33C 2 0.232070 0.748041 0.021638 11.00000 -1.50000 AFIX 0 C35 1 0.634533 0.820309 0.106991 11.00000 0.02504 0.03394 = 0.03788 0.01778 0.01832 0.01388 AFIX 33 H35A 2 0.674888 0.832318 0.063011 11.00000 -1.50000 H35B 2 0.702550 0.872062 0.150053 11.00000 -1.50000 H35C 2 0.640204 0.756405 0.113381 11.00000 -1.50000 AFIX 0 C14 1 0.025632 0.863439 -0.074515 11.00000 0.02869 0.03567 = 0.02011 0.00181 -0.00396 0.01361 AFIX 43 H14 2 -0.027273 0.840586 -0.124881 11.00000 -1.20000 AFIX 0 C11 1 0.241399 0.731383 0.566114 11.00000 0.03382 0.02336 = 0.02945 0.00389 0.01548 0.00985 AFIX 43 H11 2 0.216085 0.788601 0.586978 11.00000 -1.20000 AFIX 0 C10 1 0.342257 0.694879 0.610282 11.00000 0.03040 0.02902 = 0.02009 0.00311 0.00751 0.00229 AFIX 43 H10 2 0.385293 0.727350 0.660662 11.00000 -1.20000 AFIX 0 C21 1 0.771041 1.138072 0.239934 11.00000 0.02267 0.02952 = 0.02381 0.00340 0.00403 0.00281 AFIX 43 H21 2 0.868800 1.132557 0.265828 11.00000 -1.20000 AFIX 0 C13 1 -0.052516 0.827306 -0.021175 11.00000 0.01700 0.03226 = 0.02911 0.00278 -0.00081 0.00736 AFIX 43 H13 2 -0.158119 0.779471 -0.035581 11.00000 -1.20000 AFIX 0 C39 1 0.420632 0.551958 0.120953 11.00000 0.04449 0.02593 = 0.03241 0.00750 0.01815 0.01766 AFIX 23 H39A 2 0.504714 0.582510 0.095183 11.00000 -1.20000 H39B 2 0.475649 0.526163 0.158216 11.00000 -1.20000 AFIX 0 C37 1 0.383206 1.028325 0.374877 11.00000 0.04128 0.02083 = 0.03017 0.00190 0.01349 0.00695 AFIX 33 H37A 2 0.325100 1.061021 0.406966 11.00000 -1.50000 H37B 2 0.478573 1.020693 0.404753 11.00000 -1.50000 H37C 2 0.419928 1.068067 0.340963 11.00000 -1.50000 AFIX 0 C24 1 0.776325 1.222790 0.214778 11.00000 0.02850 0.02480 = 0.02216 0.00019 0.00917 -0.00391 AFIX 43 H24 2 0.876982 1.274195 0.223508 11.00000 -1.20000 AFIX 0 C32 1 -0.050301 0.679529 0.177932 11.00000 0.02004 0.03099 = 0.04523 0.01579 -0.00563 0.00553 AFIX 33 H32A 2 -0.169760 0.661108 0.162082 11.00000 -1.50000 H32B 2 -0.008986 0.744892 0.211956 11.00000 -1.50000 H32C 2 0.000226 0.680479 0.135042 11.00000 -1.50000 AFIX 0 C31 1 -0.076337 0.498486 0.165392 11.00000 0.02702 0.02643 = 0.05245 0.00639 -0.01168 0.00004 AFIX 33 H31A 2 -0.195830 0.481184 0.150468 11.00000 -1.50000 H31B 2 -0.027976 0.496579 0.121793 11.00000 -1.50000 H31C 2 -0.049312 0.451439 0.191229 11.00000 -1.50000 AFIX 0 C41 1 0.833724 0.982723 0.396185 11.00000 0.03054 0.03004 = 0.06086 0.00622 -0.00884 -0.00205 AFIX 33 H41A 2 0.951757 1.013360 0.400952 11.00000 -1.50000 H41B 2 0.775570 1.029062 0.386440 11.00000 -1.50000 H41C 2 0.813446 0.964944 0.441856 11.00000 -1.50000 AFIX 0 C40 1 0.289053 0.463261 0.064062 11.00000 0.07752 0.03414 = 0.06773 -0.01300 0.03038 0.00724 AFIX 33 H40A 2 0.342019 0.416891 0.042104 11.00000 -1.50000 H40B 2 0.206602 0.430273 0.088779 11.00000 -1.50000 H40C 2 0.235771 0.486823 0.025519 11.00000 -1.50000 AFIX 0 HKLF 4 REM 1_a.res in P-1 REM wR2 = 0.0689, GooF = S = 1.028, Restrained GooF = 1.028 for all data REM R1 = 0.0271 for 6228 Fo > 4sig(Fo) and 0.0340 for all 7329 data REM 451 parameters refined using 0 restraints END WGHT 0.0334 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.325, deepest hole -0.345, 1-sigma level 0.067 Q1 1 0.2667 0.6729 0.1302 11.00000 0.05 0.32 Q2 1 0.4762 0.6634 0.3594 11.00000 0.05 0.30 Q3 1 0.0027 0.8504 0.0721 11.00000 0.05 0.30 Q4 1 0.4219 0.8127 0.1326 11.00000 0.05 0.30 Q5 1 0.1615 0.4792 0.3524 11.00000 0.05 0.28 ; _shelx_res_checksum 36993 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn2 Zn 0.52805(3) 0.81222(2) 0.31099(2) 0.01787(7) Uani 1 1 d . . . . . Zn1 Zn 0.34126(3) 0.65895(2) 0.17436(2) 0.01824(7) Uani 1 1 d . . . . . P1 P 0.26907(6) 0.97378(3) 0.17775(3) 0.01615(11) Uani 1 1 d . . . . . P2 P 0.12447(6) 0.54615(4) 0.35818(3) 0.01680(11) Uani 1 1 d . . . . . N4 N 0.39049(18) 0.80205(11) 0.16594(8) 0.0162(3) Uani 1 1 d . . . . . N1 N 0.17697(18) 0.63251(11) 0.24121(8) 0.0158(3) Uani 1 1 d . . . . . N3 N 0.34882(18) 0.87168(11) 0.27992(8) 0.0151(3) Uani 1 1 d . . . . . N2 N 0.42226(18) 0.67559(11) 0.32660(8) 0.0157(3) Uani 1 1 d . . . . . C25 C 0.3405(2) 0.87143(13) 0.20851(10) 0.0155(4) Uani 1 1 d . . . . . C26 C 0.2563(2) 0.62670(13) 0.30579(10) 0.0149(4) Uani 1 1 d . . . . . C7 C 0.2181(2) 0.59934(13) 0.45770(10) 0.0174(4) Uani 1 1 d . . . . . C19 C 0.4737(2) 1.06733(13) 0.18877(10) 0.0183(4) Uani 1 1 d . . . . . C27 C 0.5343(2) 0.64253(14) 0.37789(11) 0.0182(4) Uani 1 1 d . . . . . H27 H 0.466179 0.583319 0.390695 0.022 Uiso 1 1 calc R U . . . C1 C 0.1826(2) 0.43197(13) 0.33268(11) 0.0176(4) Uani 1 1 d . . . . . C20 C 0.6220(2) 1.06110(14) 0.22713(11) 0.0217(4) Uani 1 1 d . . . . . H20 H 0.620960 1.004392 0.244406 0.026 Uiso 1 1 calc R U . . . C16 C 0.2631(2) 0.96753(14) 0.02207(11) 0.0214(4) Uani 1 1 d . . . . . H16 H 0.369345 1.014681 0.036121 0.026 Uiso 1 1 calc R U . . . C22 C 0.4801(3) 1.15406(14) 0.16366(11) 0.0224(4) Uani 1 1 d . . . . . H22 H 0.382590 1.160412 0.138186 0.027 Uiso 1 1 calc R U . . . C17 C 0.1853(2) 0.93123(13) 0.07656(10) 0.0170(4) Uani 1 1 d . . . . . C18 C 0.0258(2) 0.86205(14) 0.05373(11) 0.0223(4) Uani 1 1 d . . . . . H18 H -0.029383 0.838650 0.089427 0.027 Uiso 1 1 calc R U . . . C2 C 0.2543(2) 0.41152(14) 0.27098(11) 0.0215(4) Uani 1 1 d . . . . . H2 H 0.284095 0.459744 0.244280 0.026 Uiso 1 1 calc R U . . . C8 C 0.1776(2) 0.68384(14) 0.49125(11) 0.0224(4) Uani 1 1 d . . . . . H8 H 0.106840 0.708165 0.462635 0.027 Uiso 1 1 calc R U . . . C15 C 0.1832(3) 0.93387(15) -0.05266(11) 0.0267(5) Uani 1 1 d . . . . . H15 H 0.235841 0.958820 -0.088485 0.032 Uiso 1 1 calc R U . . . C9 C 0.3181(2) 0.56230(14) 0.50385(11) 0.0201(4) Uani 1 1 d . . . . . H9 H 0.343834 0.505020 0.483544 0.024 Uiso 1 1 calc R U . . . C36 C 0.2656(2) 0.92533(13) 0.33029(11) 0.0189(4) Uani 1 1 d . . . . . H36 H 0.167896 0.933549 0.300401 0.023 Uiso 1 1 calc R U . . . C29 C 0.6183(3) 0.72345(15) 0.44995(11) 0.0270(5) Uani 1 1 d . . . . . H29A H 0.689606 0.699948 0.481815 0.041 Uiso 1 1 calc R U . . . H29B H 0.684097 0.782579 0.438420 0.041 Uiso 1 1 calc R U . . . H29C H 0.534287 0.738987 0.475166 0.041 Uiso 1 1 calc R U . . . C3 C 0.2815(3) 0.32042(15) 0.24902(12) 0.0267(5) Uani 1 1 d . . . . . H3 H 0.328307 0.307744 0.207371 0.032 Uiso 1 1 calc R U . . . C34 C 0.4536(2) 0.82053(14) 0.09831(11) 0.0196(4) Uani 1 1 d . . . . . H34 H 0.451448 0.887222 0.093998 0.024 Uiso 1 1 calc R U . . . C6 C 0.1377(2) 0.35732(14) 0.37097(11) 0.0230(4) Uani 1 1 d . . . . . H6 H 0.085900 0.368069 0.411220 0.028 Uiso 1 1 calc R U . . . C5 C 0.1699(3) 0.26724(14) 0.34918(12) 0.0280(5) Uani 1 1 d . . . . . H5 H 0.143537 0.219223 0.376334 0.034 Uiso 1 1 calc R U . . . C30 C -0.0064(2) 0.60347(14) 0.21718(11) 0.0218(4) Uani 1 1 d . . . . . H30 H -0.056012 0.604453 0.261610 0.026 Uiso 1 1 calc R U . . . C4 C 0.2401(3) 0.24800(15) 0.28816(12) 0.0298(5) Uani 1 1 d . . . . . H4 H 0.259426 0.186977 0.273379 0.036 Uiso 1 1 calc R U . . . C28 C 0.6637(2) 0.61275(15) 0.33768(12) 0.0272(5) Uani 1 1 d . . . . . H28A H 0.736113 0.591385 0.370740 0.041 Uiso 1 1 calc R U . . . H28B H 0.607635 0.558854 0.294008 0.041 Uiso 1 1 calc R U . . . H28C H 0.728889 0.669254 0.322957 0.041 Uiso 1 1 calc R U . . . C38 C 0.2071(3) 0.86142(15) 0.38373(11) 0.0248(5) Uani 1 1 d . . . . . H38A H 0.152433 0.894893 0.417169 0.037 Uiso 1 1 calc R U . . . H38B H 0.130112 0.797612 0.355439 0.037 Uiso 1 1 calc R U . . . H38C H 0.302076 0.851547 0.412193 0.037 Uiso 1 1 calc R U . . . C42 C 0.7707(2) 0.88848(15) 0.33140(12) 0.0277(5) Uani 1 1 d . . . . . H42A H 0.833722 0.843776 0.341461 0.033 Uiso 1 1 calc R U . . . H42B H 0.795965 0.907692 0.286219 0.033 Uiso 1 1 calc R U . . . C12 C 0.3789(3) 0.60940(15) 0.57893(11) 0.0255(5) Uani 1 1 d . . . . . H12 H 0.444900 0.583589 0.608670 0.031 Uiso 1 1 calc R U . . . C23 C 0.6309(3) 1.23064(15) 0.17652(11) 0.0278(5) Uani 1 1 d . . . . . H23 H 0.633749 1.287520 0.159213 0.033 Uiso 1 1 calc R U . . . C33 C 0.3441(3) 0.74421(15) 0.02727(11) 0.0286(5) Uani 1 1 d . . . . . H33A H 0.388635 0.758462 -0.015315 0.043 Uiso 1 1 calc R U . . . H33B H 0.342506 0.678044 0.030761 0.043 Uiso 1 1 calc R U . . . H33C H 0.232070 0.748041 0.021638 0.043 Uiso 1 1 calc R U . . . C35 C 0.6345(2) 0.82031(16) 0.10699(13) 0.0288(5) Uani 1 1 d . . . . . H35A H 0.674888 0.832318 0.063011 0.043 Uiso 1 1 calc R U . . . H35B H 0.702550 0.872062 0.150053 0.043 Uiso 1 1 calc R U . . . H35C H 0.640204 0.756405 0.113381 0.043 Uiso 1 1 calc R U . . . C14 C 0.0256(3) 0.86344(15) -0.07451(12) 0.0291(5) Uani 1 1 d . . . . . H14 H -0.027273 0.840586 -0.124881 0.035 Uiso 1 1 calc R U . . . C11 C 0.2414(3) 0.73138(15) 0.56611(12) 0.0282(5) Uani 1 1 d . . . . . H11 H 0.216085 0.788601 0.586978 0.034 Uiso 1 1 calc R U . . . C10 C 0.3423(3) 0.69488(15) 0.61028(12) 0.0282(5) Uani 1 1 d . . . . . H10 H 0.385293 0.727350 0.660662 0.034 Uiso 1 1 calc R U . . . C21 C 0.7710(3) 1.13807(15) 0.23993(11) 0.0270(5) Uani 1 1 d . . . . . H21 H 0.868800 1.132557 0.265828 0.032 Uiso 1 1 calc R U . . . C13 C -0.0525(3) 0.82731(15) -0.02118(12) 0.0275(5) Uani 1 1 d . . . . . H13 H -0.158119 0.779471 -0.035581 0.033 Uiso 1 1 calc R U . . . C39 C 0.4206(3) 0.55196(15) 0.12095(12) 0.0318(5) Uani 1 1 d . . . . . H39A H 0.504714 0.582510 0.095183 0.038 Uiso 1 1 calc R U . . . H39B H 0.475649 0.526163 0.158216 0.038 Uiso 1 1 calc R U . . . C37 C 0.3832(3) 1.02833(15) 0.37488(12) 0.0314(5) Uani 1 1 d . . . . . H37A H 0.325100 1.061021 0.406966 0.047 Uiso 1 1 calc R U . . . H37B H 0.478573 1.020693 0.404753 0.047 Uiso 1 1 calc R U . . . H37C H 0.419928 1.068067 0.340963 0.047 Uiso 1 1 calc R U . . . C24 C 0.7763(3) 1.22279(15) 0.21478(11) 0.0282(5) Uani 1 1 d . . . . . H24 H 0.876982 1.274195 0.223508 0.034 Uiso 1 1 calc R U . . . C32 C -0.0503(3) 0.67953(16) 0.17793(13) 0.0330(5) Uani 1 1 d . . . . . H32A H -0.169760 0.661108 0.162082 0.050 Uiso 1 1 calc R U . . . H32B H -0.008986 0.744892 0.211956 0.050 Uiso 1 1 calc R U . . . H32C H 0.000226 0.680479 0.135042 0.050 Uiso 1 1 calc R U . . . C31 C -0.0763(3) 0.49849(16) 0.16539(14) 0.0397(6) Uani 1 1 d . . . . . H31A H -0.195830 0.481184 0.150468 0.060 Uiso 1 1 calc R U . . . H31B H -0.027976 0.496579 0.121793 0.060 Uiso 1 1 calc R U . . . H31C H -0.049312 0.451439 0.191229 0.060 Uiso 1 1 calc R U . . . C41 C 0.8337(3) 0.98272(17) 0.39619(15) 0.0456(7) Uani 1 1 d . . . . . H41A H 0.951757 1.013360 0.400952 0.068 Uiso 1 1 calc R U . . . H41B H 0.775570 1.029062 0.386440 0.068 Uiso 1 1 calc R U . . . H41C H 0.813446 0.964944 0.441856 0.068 Uiso 1 1 calc R U . . . C40 C 0.2891(4) 0.46326(19) 0.06406(17) 0.0642(9) Uani 1 1 d . . . . . H40A H 0.342019 0.416891 0.042104 0.096 Uiso 1 1 calc R U . . . H40B H 0.206602 0.430273 0.088779 0.096 Uiso 1 1 calc R U . . . H40C H 0.235771 0.486823 0.025519 0.096 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 Zn2 0.01412(12) 0.01627(12) 0.02245(13) 0.00651(9) 0.00130(10) 0.00366(9) Zn1 0.02147(13) 0.01533(12) 0.01925(13) 0.00464(9) 0.00714(10) 0.00625(9) P1 0.0170(3) 0.0160(2) 0.0178(3) 0.0064(2) 0.0044(2) 0.0070(2) P2 0.0147(3) 0.0189(3) 0.0183(3) 0.0072(2) 0.0048(2) 0.0052(2) N4 0.0169(8) 0.0168(8) 0.0179(9) 0.0066(7) 0.0073(7) 0.0064(7) N1 0.0141(8) 0.0159(8) 0.0182(9) 0.0056(7) 0.0035(7) 0.0050(6) N3 0.0153(8) 0.0141(8) 0.0168(9) 0.0046(6) 0.0045(7) 0.0051(6) N2 0.0127(8) 0.0167(8) 0.0193(9) 0.0069(7) 0.0021(7) 0.0061(6) C25 0.0102(9) 0.0141(9) 0.0210(11) 0.0065(8) 0.0023(8) 0.0009(7) C26 0.0170(10) 0.0126(9) 0.0176(10) 0.0033(7) 0.0065(8) 0.0078(8) C7 0.0167(10) 0.0183(10) 0.0183(10) 0.0073(8) 0.0087(8) 0.0025(8) C19 0.0217(10) 0.0165(10) 0.0163(10) 0.0032(8) 0.0065(8) 0.0050(8) C27 0.0155(10) 0.0206(10) 0.0220(11) 0.0111(8) 0.0032(8) 0.0076(8) C1 0.0132(9) 0.0164(10) 0.0185(10) 0.0027(8) -0.0021(8) 0.0013(8) C20 0.0231(11) 0.0209(10) 0.0206(11) 0.0066(8) 0.0049(9) 0.0051(8) C16 0.0241(11) 0.0169(10) 0.0226(11) 0.0051(8) 0.0055(9) 0.0052(8) C22 0.0292(11) 0.0191(10) 0.0189(11) 0.0042(8) 0.0048(9) 0.0083(9) C17 0.0187(10) 0.0168(10) 0.0195(10) 0.0061(8) 0.0041(8) 0.0109(8) C18 0.0163(10) 0.0259(11) 0.0278(12) 0.0095(9) 0.0069(9) 0.0083(8) C2 0.0211(10) 0.0194(10) 0.0219(11) 0.0049(8) 0.0012(9) 0.0046(8) C8 0.0261(11) 0.0227(10) 0.0245(11) 0.0108(9) 0.0133(9) 0.0102(9) C15 0.0365(13) 0.0254(11) 0.0209(11) 0.0080(9) 0.0079(10) 0.0114(10) C9 0.0222(10) 0.0162(10) 0.0226(11) 0.0062(8) 0.0064(9) 0.0055(8) C36 0.0211(10) 0.0202(10) 0.0182(10) 0.0055(8) 0.0055(8) 0.0098(8) C29 0.0220(11) 0.0295(11) 0.0253(12) 0.0112(9) -0.0025(9) 0.0020(9) C3 0.0280(12) 0.0232(11) 0.0259(12) -0.0002(9) 0.0035(10) 0.0087(9) C34 0.0228(11) 0.0215(10) 0.0218(11) 0.0111(8) 0.0114(9) 0.0109(8) C6 0.0209(11) 0.0188(10) 0.0212(11) 0.0031(8) -0.0005(9) -0.0025(8) C5 0.0301(12) 0.0166(10) 0.0284(12) 0.0090(9) -0.0092(10) -0.0016(9) C30 0.0147(10) 0.0258(11) 0.0238(11) 0.0099(9) 0.0012(8) 0.0037(8) C4 0.0302(12) 0.0158(10) 0.0354(13) -0.0014(9) -0.0081(10) 0.0075(9) C28 0.0185(10) 0.0304(12) 0.0402(13) 0.0166(10) 0.0090(10) 0.0126(9) C38 0.0290(11) 0.0276(11) 0.0238(11) 0.0096(9) 0.0121(9) 0.0128(9) C42 0.0157(10) 0.0269(11) 0.0385(13) 0.0143(10) -0.0005(9) 0.0025(9) C12 0.0269(11) 0.0264(11) 0.0228(11) 0.0107(9) 0.0040(9) 0.0053(9) C23 0.0440(14) 0.0160(10) 0.0211(11) 0.0044(9) 0.0110(10) 0.0037(9) C33 0.0374(13) 0.0330(12) 0.0220(12) 0.0073(9) 0.0114(10) 0.0183(10) C35 0.0250(11) 0.0339(12) 0.0379(13) 0.0178(10) 0.0183(10) 0.0139(10) C14 0.0287(12) 0.0357(13) 0.0201(11) 0.0018(10) -0.0040(10) 0.0136(10) C11 0.0338(12) 0.0234(11) 0.0294(13) 0.0039(9) 0.0155(10) 0.0099(9) C10 0.0304(12) 0.0290(12) 0.0201(11) 0.0031(9) 0.0075(9) 0.0023(9) C21 0.0227(11) 0.0295(12) 0.0238(12) 0.0034(9) 0.0040(9) 0.0028(9) C13 0.0170(11) 0.0323(12) 0.0291(12) 0.0028(10) -0.0008(9) 0.0074(9) C39 0.0445(14) 0.0259(11) 0.0324(13) 0.0075(10) 0.0181(11) 0.0177(10) C37 0.0413(13) 0.0208(11) 0.0302(13) 0.0019(9) 0.0135(11) 0.0069(10) C24 0.0285(12) 0.0248(11) 0.0222(11) 0.0002(9) 0.0092(10) -0.0039(9) C32 0.0200(11) 0.0310(12) 0.0452(15) 0.0158(11) -0.0056(10) 0.0055(9) C31 0.0270(12) 0.0264(12) 0.0525(16) 0.0064(11) -0.0117(11) 0.0000(10) C41 0.0305(13) 0.0300(13) 0.0609(18) 0.0062(12) -0.0088(12) -0.0021(10) C40 0.078(2) 0.0341(15) 0.068(2) -0.0130(14) 0.0304(17) 0.0072(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 N3 Zn2 N2 109.73(6) . . ? C42 Zn2 N3 122.32(7) . . ? C42 Zn2 N2 127.69(7) . . ? N1 Zn1 N4 109.37(6) . . ? C39 Zn1 N4 128.16(8) . . ? C39 Zn1 N1 122.29(8) . . ? C19 P1 C25 99.44(8) . . ? C17 P1 C25 107.81(8) . . ? C17 P1 C19 104.99(8) . . ? C7 P2 C26 106.64(8) . . ? C7 P2 C1 105.31(8) . . ? C1 P2 C26 99.76(8) . . ? C25 N4 Zn1 123.85(12) . . ? C25 N4 C34 120.42(14) . . ? C34 N4 Zn1 114.47(11) . . ? C26 N1 Zn1 108.88(11) . . ? C26 N1 C30 124.70(15) . . ? C30 N1 Zn1 125.29(12) . . ? C25 N3 Zn2 107.92(12) . . ? C25 N3 C36 124.66(15) . . ? C36 N3 Zn2 126.29(12) . . ? C26 N2 Zn2 123.23(11) . . ? C26 N2 C27 121.17(14) . . ? C27 N2 Zn2 114.25(11) . . ? N4 C25 P1 126.58(13) . . ? N3 C25 P1 115.93(13) . . ? N3 C25 N4 117.41(15) . . ? N1 C26 P2 115.96(13) . . ? N1 C26 N2 117.34(16) . . ? N2 C26 P2 126.67(13) . . ? C8 C7 P2 115.30(14) . . ? C9 C7 P2 127.13(15) . . ? C9 C7 C8 117.50(18) . . ? C20 C19 P1 123.06(14) . . ? C20 C19 C22 117.92(17) . . ? C22 C19 P1 118.75(15) . . ? N2 C27 H27 108.3 . . ? N2 C27 C29 111.43(15) . . ? N2 C27 C28 109.39(15) . . ? C29 C27 H27 108.3 . . ? C29 C27 C28 111.10(16) . . ? C28 C27 H27 108.3 . . ? C2 C1 P2 122.29(14) . . ? C2 C1 C6 118.06(18) . . ? C6 C1 P2 119.27(15) . . ? C19 C20 H20 119.5 . . ? C21 C20 C19 120.93(18) . . ? C21 C20 H20 119.5 . . ? C17 C16 H16 119.8 . . ? C15 C16 H16 119.8 . . ? C15 C16 C17 120.44(18) . . ? C19 C22 H22 119.7 . . ? C23 C22 C19 120.57(19) . . ? C23 C22 H22 119.7 . . ? C16 C17 P1 125.55(14) . . ? C18 C17 P1 116.05(14) . . ? C18 C17 C16 118.24(18) . . ? C17 C18 H18 119.4 . . ? C13 C18 C17 121.13(18) . . ? C13 C18 H18 119.4 . . ? C1 C2 H2 119.6 . . ? C3 C2 C1 120.75(18) . . ? C3 C2 H2 119.6 . . ? C7 C8 H8 119.5 . . ? C11 C8 C7 120.92(19) . . ? C11 C8 H8 119.5 . . ? C16 C15 H15 119.7 . . ? C14 C15 C16 120.51(19) . . ? C14 C15 H15 119.7 . . ? C7 C9 H9 119.5 . . ? C12 C9 C7 121.08(18) . . ? C12 C9 H9 119.5 . . ? N3 C36 H36 109.1 . . ? N3 C36 C38 107.93(14) . . ? N3 C36 C37 111.73(16) . . ? C38 C36 H36 109.1 . . ? C37 C36 H36 109.1 . . ? C37 C36 C38 109.86(16) . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C2 C3 H3 119.6 . . ? C4 C3 C2 120.8(2) . . ? C4 C3 H3 119.6 . . ? N4 C34 H34 108.1 . . ? N4 C34 C33 111.78(15) . . ? N4 C34 C35 109.79(15) . . ? C33 C34 H34 108.1 . . ? C35 C34 H34 108.1 . . ? C35 C34 C33 110.94(17) . . ? C1 C6 H6 119.8 . . ? C5 C6 C1 120.3(2) . . ? C5 C6 H6 119.8 . . ? C6 C5 H5 119.5 . . ? C4 C5 C6 120.96(19) . . ? C4 C5 H5 119.5 . . ? N1 C30 H30 108.8 . . ? N1 C30 C32 108.96(15) . . ? N1 C30 C31 110.93(17) . . ? C32 C30 H30 108.8 . . ? C31 C30 H30 108.8 . . ? C31 C30 C32 110.55(17) . . ? C3 C4 H4 120.4 . . ? C5 C4 C3 119.10(19) . . ? C5 C4 H4 120.4 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C36 C38 H38A 109.5 . . ? C36 C38 H38B 109.5 . . ? C36 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? Zn2 C42 H42A 108.1 . . ? Zn2 C42 H42B 108.1 . . ? H42A C42 H42B 107.3 . . ? C41 C42 Zn2 116.57(16) . . ? C41 C42 H42A 108.1 . . ? C41 C42 H42B 108.1 . . ? C9 C12 H12 119.8 . . ? C9 C12 C10 120.41(19) . . ? C10 C12 H12 119.8 . . ? C22 C23 H23 119.8 . . ? C24 C23 C22 120.45(18) . . ? C24 C23 H23 119.8 . . ? C34 C33 H33A 109.5 . . ? C34 C33 H33B 109.5 . . ? C34 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C15 C14 H14 120.2 . . ? C13 C14 C15 119.55(19) . . ? C13 C14 H14 120.2 . . ? C8 C11 H11 119.7 . . ? C10 C11 C8 120.64(19) . . ? C10 C11 H11 119.7 . . ? C12 C10 H10 120.3 . . ? C11 C10 C12 119.4(2) . . ? C11 C10 H10 120.3 . . ? C20 C21 H21 119.6 . . ? C24 C21 C20 120.8(2) . . ? C24 C21 H21 119.6 . . ? C18 C13 H13 119.9 . . ? C14 C13 C18 120.11(19) . . ? C14 C13 H13 119.9 . . ? Zn1 C39 H39A 108.0 . . ? Zn1 C39 H39B 108.0 . . ? H39A C39 H39B 107.3 . . ? C40 C39 Zn1 117.12(16) . . ? C40 C39 H39A 108.0 . . ? C40 C39 H39B 108.0 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C23 C24 H24 120.3 . . ? C21 C24 C23 119.37(19) . . ? C21 C24 H24 120.3 . . ? C30 C32 H32A 109.5 . . ? C30 C32 H32B 109.5 . . ? C30 C32 H32C 109.5 . . ? H32A C32 H32B 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C42 C41 H41A 109.5 . . ? C42 C41 H41B 109.5 . . ? C42 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40B 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 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 Zn2 N3 2.0097(14) . ? Zn2 N2 2.0139(14) . ? Zn2 C42 1.9880(19) . ? Zn1 N4 2.0198(14) . ? Zn1 N1 2.0083(15) . ? Zn1 C39 1.989(2) . ? P1 C25 1.8908(18) . ? P1 C19 1.8334(19) . ? P1 C17 1.8300(19) . ? P2 C26 1.8930(18) . ? P2 C7 1.8250(19) . ? P2 C1 1.8315(19) . ? N4 C25 1.347(2) . ? N4 C34 1.480(2) . ? N1 C26 1.321(2) . ? N1 C30 1.473(2) . ? N3 C25 1.321(2) . ? N3 C36 1.475(2) . ? N2 C26 1.349(2) . ? N2 C27 1.487(2) . ? C7 C8 1.403(3) . ? C7 C9 1.401(3) . ? C19 C20 1.391(3) . ? C19 C22 1.403(3) . ? C27 H27 0.9800 . ? C27 C29 1.519(3) . ? C27 C28 1.523(3) . ? C1 C2 1.394(3) . ? C1 C6 1.398(3) . ? C20 H20 0.9300 . ? C20 C21 1.384(3) . ? C16 H16 0.9300 . ? C16 C17 1.396(3) . ? C16 C15 1.383(3) . ? C22 H22 0.9300 . ? C22 C23 1.391(3) . ? C17 C18 1.388(3) . ? C18 H18 0.9300 . ? C18 C13 1.383(3) . ? C2 H2 0.9300 . ? C2 C3 1.381(3) . ? C8 H8 0.9300 . ? C8 C11 1.380(3) . ? C15 H15 0.9300 . ? C15 C14 1.382(3) . ? C9 H9 0.9300 . ? C9 C12 1.380(3) . ? C36 H36 0.9800 . ? C36 C38 1.526(3) . ? C36 C37 1.526(3) . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C3 H3 0.9300 . ? C3 C4 1.380(3) . ? C34 H34 0.9800 . ? C34 C33 1.524(3) . ? C34 C35 1.523(3) . ? C6 H6 0.9300 . ? C6 C5 1.388(3) . ? C5 H5 0.9300 . ? C5 C4 1.372(3) . ? C30 H30 0.9800 . ? C30 C32 1.524(3) . ? C30 C31 1.521(3) . ? C4 H4 0.9300 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C42 H42A 0.9700 . ? C42 H42B 0.9700 . ? C42 C41 1.528(3) . ? C12 H12 0.9300 . ? C12 C10 1.385(3) . ? C23 H23 0.9300 . ? C23 C24 1.379(3) . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C14 H14 0.9300 . ? C14 C13 1.378(3) . ? C11 H11 0.9300 . ? C11 C10 1.379(3) . ? C10 H10 0.9300 . ? C21 H21 0.9300 . ? C21 C24 1.378(3) . ? C13 H13 0.9300 . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C39 C40 1.526(3) . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C24 H24 0.9300 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? 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 Zn2 N3 C25 P1 -151.03(8) . . . . ? Zn2 N3 C25 N4 26.04(19) . . . . ? Zn2 N3 C36 C38 -49.58(19) . . . . ? Zn2 N3 C36 C37 71.32(18) . . . . ? Zn2 N2 C26 P2 -142.47(11) . . . . ? Zn2 N2 C26 N1 39.8(2) . . . . ? Zn2 N2 C27 C29 48.79(18) . . . . ? Zn2 N2 C27 C28 -74.45(17) . . . . ? Zn1 N4 C25 P1 -143.66(10) . . . . ? Zn1 N4 C25 N3 39.6(2) . . . . ? Zn1 N4 C34 C33 49.70(17) . . . . ? Zn1 N4 C34 C35 -73.86(17) . . . . ? Zn1 N1 C26 P2 -152.41(8) . . . . ? Zn1 N1 C26 N2 25.60(19) . . . . ? Zn1 N1 C30 C32 -53.7(2) . . . . ? Zn1 N1 C30 C31 68.26(19) . . . . ? P1 C19 C20 C21 -173.98(15) . . . . ? P1 C19 C22 C23 174.63(15) . . . . ? P1 C17 C18 C13 177.68(15) . . . . ? P2 C7 C8 C11 -179.58(15) . . . . ? P2 C7 C9 C12 -178.94(14) . . . . ? P2 C1 C2 C3 -173.62(15) . . . . ? P2 C1 C6 C5 175.46(15) . . . . ? C25 P1 C19 C20 -13.06(18) . . . . ? C25 P1 C19 C22 173.10(15) . . . . ? C25 P1 C17 C16 -107.49(16) . . . . ? C25 P1 C17 C18 77.25(15) . . . . ? C25 N4 C34 C33 -117.95(19) . . . . ? C25 N4 C34 C35 118.49(18) . . . . ? C25 N3 C36 C38 144.01(17) . . . . ? C25 N3 C36 C37 -95.1(2) . . . . ? C26 P2 C7 C8 79.80(15) . . . . ? C26 P2 C7 C9 -103.37(17) . . . . ? C26 P2 C1 C2 -19.25(17) . . . . ? C26 P2 C1 C6 167.92(15) . . . . ? C26 N1 C30 C32 139.85(18) . . . . ? C26 N1 C30 C31 -98.2(2) . . . . ? C26 N2 C27 C29 -118.38(18) . . . . ? C26 N2 C27 C28 118.39(18) . . . . ? C7 P2 C26 N1 -150.52(14) . . . . ? C7 P2 C26 N2 31.69(18) . . . . ? C7 P2 C1 C2 -129.64(16) . . . . ? C7 P2 C1 C6 57.53(16) . . . . ? C7 C8 C11 C10 -2.1(3) . . . . ? C7 C9 C12 C10 -0.1(3) . . . . ? C19 P1 C25 N4 -82.98(17) . . . . ? C19 P1 C25 N3 93.78(14) . . . . ? C19 P1 C17 C16 -2.16(18) . . . . ? C19 P1 C17 C18 -177.43(14) . . . . ? C19 C20 C21 C24 -0.2(3) . . . . ? C19 C22 C23 C24 -0.6(3) . . . . ? C27 N2 C26 P2 23.5(2) . . . . ? C27 N2 C26 N1 -154.25(16) . . . . ? C1 P2 C26 N1 100.15(14) . . . . ? C1 P2 C26 N2 -77.65(17) . . . . ? C1 P2 C7 C8 -174.81(14) . . . . ? C1 P2 C7 C9 2.02(18) . . . . ? C1 C2 C3 C4 -0.7(3) . . . . ? C1 C6 C5 C4 -2.6(3) . . . . ? C20 C19 C22 C23 0.5(3) . . . . ? C20 C21 C24 C23 0.1(3) . . . . ? C16 C17 C18 C13 2.0(3) . . . . ? C16 C15 C14 C13 0.5(3) . . . . ? C22 C19 C20 C21 -0.1(3) . . . . ? C22 C23 C24 C21 0.3(3) . . . . ? C17 P1 C25 N4 26.21(18) . . . . ? C17 P1 C25 N3 -157.03(13) . . . . ? C17 P1 C19 C20 -124.50(17) . . . . ? C17 P1 C19 C22 61.66(16) . . . . ? C17 C16 C15 C14 -0.3(3) . . . . ? C17 C18 C13 C14 -1.9(3) . . . . ? C2 C1 C6 C5 2.3(3) . . . . ? C2 C3 C4 C5 0.5(3) . . . . ? C8 C7 C9 C12 -2.2(3) . . . . ? C8 C11 C10 C12 -0.3(3) . . . . ? C15 C16 C17 P1 -176.10(14) . . . . ? C15 C16 C17 C18 -0.9(3) . . . . ? C15 C14 C13 C18 0.6(3) . . . . ? C9 C7 C8 C11 3.3(3) . . . . ? C9 C12 C10 C11 1.4(3) . . . . ? C36 N3 C25 P1 17.5(2) . . . . ? C36 N3 C25 N4 -165.44(15) . . . . ? C34 N4 C25 P1 22.8(2) . . . . ? C34 N4 C25 N3 -153.94(16) . . . . ? C6 C1 C2 C3 -0.7(3) . . . . ? C6 C5 C4 C3 1.2(3) . . . . ? C30 N1 C26 P2 16.0(2) . . . . ? C30 N1 C26 N2 -166.03(16) . . . . ?