#------------------------------------------------------------------------------ #$Date: 2017-04-20 05:33:01 +0300 (Thu, 20 Apr 2017) $ #$Revision: 195612 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042721.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_7042721 loop_ _publ_author_name 'Armstrong, David' 'Taullaj, Fioralba' 'Singh, Kamalpreet' 'Mirabi, Bijan' 'Lough, Alan' 'Fekl, Ulrich Werner' _publ_section_title ; Adamantyl Metal Complexes: New Routes to Adamantyl Anions and New Transmetallations ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT00428A _journal_year 2017 _chemical_formula_moiety 'C30 H38 N2 Zn' _chemical_formula_sum 'C30 H38 N2 Zn' _chemical_formula_weight 491.99 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2017-01-19 deposited with the CCDC. 2017-04-19 downloaded from the CCDC. ; _cell_angle_alpha 86.964(2) _cell_angle_beta 66.110(2) _cell_angle_gamma 78.578(2) _cell_formula_units_Z 2 _cell_length_a 10.7437(4) _cell_length_b 10.9461(5) _cell_length_c 11.8493(5) _cell_measurement_reflns_used 7219 _cell_measurement_temperature 147(2) _cell_measurement_theta_max 66.45 _cell_measurement_theta_min 4.08 _cell_volume 1248.30(9) _computing_cell_refinement APEX2 _computing_data_collection 'APEX2 (Bruker, 2014)' _computing_data_reduction 'SAINT (Bruker, 2014)' _computing_molecular_graphics 'PLATON (Spek, 2009)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 147(2) _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Bruker Kappa APEX-DUO CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0438 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_Laue_measured_fraction_full 0.982 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 20808 _diffrn_reflns_point_group_measured_fraction_full 0.982 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 67.389 _diffrn_reflns_theta_max 67.389 _diffrn_reflns_theta_min 4.082 _diffrn_source 'Bruker ImuS with multi-layer optics' _exptl_absorpt_coefficient_mu 1.499 _exptl_absorpt_correction_T_max 0.7529 _exptl_absorpt_correction_T_min 0.6541 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1996)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.309 _exptl_crystal_description needle _exptl_crystal_F_000 524 _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.350 _refine_diff_density_min -0.237 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 335 _refine_ls_number_reflns 4403 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0318 _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^)+(0.0386P)^2^+0.5316P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0768 _refine_ls_wR_factor_ref 0.0810 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3855 _reflns_number_total 4403 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00428a2.cif _cod_data_source_block d1622_a _cod_database_code 7042721 _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_min 0.841 _shelx_estimated_absorpt_t_max 0.985 _shelx_res_file ; d1622_a.res created by SHELXL-2014/7 TITL d1622_a.res in P-1 REM Old TITL d1622 in P-1 REM SHELXT solution in P-1 REM R1 0.107, Rweak 0.008, Alpha 0.058, Orientation as input REM Formula found by SHELXT: C30 N2 Zn CELL 1.54178 10.7437 10.9461 11.8493 86.964 66.110 78.578 ZERR 2.000 0.0004 0.0005 0.0005 0.002 0.002 0.002 LATT 1 SFAC C H N ZN UNIT 60 76 4 2 TEMP -126.170 SIZE 0.01 0.02 0.12 OMIT 1 2 0 ACTA L.S. 5 BOND $H CONF HTAB FMAP 2 PLAN 20 WGHT 0.038600 0.531600 FVAR 0.58364 0.80935 ZN1 4 0.641353 0.295788 0.666997 11.00000 0.02607 0.02942 = 0.02653 -0.00134 -0.01226 -0.00341 N1 3 0.595242 0.486755 0.735590 11.00000 0.02649 0.02750 = 0.02501 0.00134 -0.01210 -0.00235 N2 3 0.702293 0.284453 0.821942 11.00000 0.02254 0.03020 = 0.02514 0.00257 -0.00994 -0.00311 C1 1 0.536349 0.584623 0.689796 11.00000 0.03301 0.03321 = 0.03020 0.00300 -0.01502 0.00014 AFIX 43 H1A 2 0.509931 0.570196 0.624981 11.00000 -1.20000 AFIX 0 C2 1 0.512287 0.705392 0.732404 11.00000 0.03302 0.02973 = 0.04044 0.00440 -0.01173 0.00162 AFIX 43 H2A 2 0.471236 0.772888 0.697138 11.00000 -1.20000 AFIX 0 C3 1 0.549079 0.725790 0.827043 11.00000 0.03249 0.02673 = 0.04502 -0.00706 -0.00899 -0.00106 AFIX 43 H3A 2 0.533260 0.807989 0.858675 11.00000 -1.20000 AFIX 0 C4 1 0.609323 0.625733 0.875901 11.00000 0.02773 0.03611 = 0.03128 -0.00672 -0.01037 -0.00486 AFIX 43 H4A 2 0.634492 0.638195 0.941994 11.00000 -1.20000 AFIX 0 C5 1 0.632621 0.506486 0.826983 11.00000 0.01731 0.03074 = 0.01864 -0.00063 -0.00435 -0.00414 C6 1 0.699231 0.393271 0.871459 11.00000 0.01798 0.03452 = 0.01882 0.00203 -0.00437 -0.00543 C7 1 0.755560 0.397235 0.957575 11.00000 0.03334 0.04665 = 0.02907 0.00085 -0.01634 -0.00764 AFIX 43 H7A 2 0.753747 0.474792 0.991166 11.00000 -1.20000 AFIX 0 C8 1 0.814329 0.286668 0.993730 11.00000 0.03726 0.06310 = 0.03185 0.01275 -0.02190 -0.01029 AFIX 43 H8A 2 0.853500 0.287474 1.052542 11.00000 -1.20000 AFIX 0 C9 1 0.815748 0.175607 0.944098 11.00000 0.02668 0.04794 = 0.03728 0.01861 -0.01340 -0.00416 AFIX 43 H9A 2 0.854809 0.098631 0.968541 11.00000 -1.20000 AFIX 0 C10 1 0.759433 0.178199 0.858286 11.00000 0.02569 0.03131 = 0.03484 0.00770 -0.01014 -0.00253 AFIX 43 H10A 2 0.761115 0.101454 0.823318 11.00000 -1.20000 AFIX 0 C11 1 0.461446 0.235244 0.712747 11.00000 0.02828 0.02525 = 0.02294 -0.00156 -0.00954 -0.00171 PART 1 C12 1 0.432812 0.227052 0.598986 21.00000 0.04231 0.05787 = 0.02834 0.00969 -0.01642 -0.02622 AFIX 23 H12A 2 0.511337 0.170312 0.536583 21.00000 -1.20000 H12B 2 0.425201 0.310580 0.563174 21.00000 -1.20000 AFIX 0 C13 1 0.297800 0.178731 0.629409 21.00000 0.05691 0.08663 = 0.03509 0.01010 -0.02517 -0.04195 AFIX 13 H13A 2 0.281779 0.173922 0.552441 21.00000 -1.20000 AFIX 0 C14 1 0.312224 0.050851 0.681579 21.00000 0.05633 0.05485 = 0.04036 -0.01772 0.00051 -0.03137 AFIX 23 H14A 2 0.390955 -0.006301 0.619803 21.00000 -1.20000 H14B 2 0.226783 0.017845 0.700354 21.00000 -1.20000 AFIX 0 C15 1 0.336797 0.056644 0.798447 21.00000 0.03741 0.02844 = 0.05150 0.01509 -0.00572 -0.00383 AFIX 13 H15A 2 0.345869 -0.028662 0.832486 21.00000 -1.20000 AFIX 0 C16 1 0.215634 0.143632 0.893162 21.00000 0.03159 0.05597 = 0.02736 0.00639 -0.00344 -0.00778 AFIX 23 H16A 2 0.230808 0.146970 0.969876 21.00000 -1.20000 H16B 2 0.129065 0.112020 0.913457 21.00000 -1.20000 AFIX 0 C17 1 0.201749 0.274663 0.841307 21.00000 0.02525 0.02977 = 0.05923 -0.01456 -0.00266 0.00370 AFIX 13 H17A 2 0.122591 0.332703 0.903703 21.00000 -1.20000 AFIX 0 C18 1 0.336553 0.321995 0.807823 21.00000 0.03243 0.03936 = 0.05723 -0.02355 -0.01019 0.00063 AFIX 23 H18A 2 0.352948 0.328795 0.883467 21.00000 -1.20000 H18B 2 0.327316 0.406292 0.773848 21.00000 -1.20000 AFIX 0 C19 1 0.176413 0.266634 0.723710 21.00000 0.04105 0.06316 = 0.07734 0.03545 -0.03932 -0.02456 AFIX 23 H19A 2 0.089560 0.235628 0.743647 21.00000 -1.20000 H19B 2 0.166366 0.350517 0.689051 21.00000 -1.20000 AFIX 0 C20 1 0.471213 0.105582 0.767185 21.00000 0.02757 0.04044 = 0.04381 0.01533 -0.00720 0.00172 AFIX 23 H20A 2 0.488111 0.109601 0.842944 21.00000 -1.20000 H20B 2 0.550415 0.047380 0.707034 21.00000 -1.20000 AFIX 0 PART 2 C12A 1 0.399018 0.291367 0.617702 -21.00000 0.03119 AFIX 23 H12C 2 0.388438 0.383228 0.620281 -21.00000 -1.20000 H12D 2 0.465897 0.260881 0.533654 -21.00000 -1.20000 AFIX 0 C13A 1 0.256492 0.258750 0.640683 -21.00000 0.03355 AFIX 13 H13B 2 0.220261 0.300253 0.579852 -21.00000 -1.20000 AFIX 0 C14A 1 0.276799 0.118144 0.629561 -21.00000 0.04706 AFIX 23 H14C 2 0.349457 0.087926 0.547573 -21.00000 -1.20000 H14D 2 0.189365 0.094462 0.637591 -21.00000 -1.20000 AFIX 0 C15A 1 0.321210 0.056702 0.734483 -21.00000 0.02784 AFIX 13 H15B 2 0.331265 -0.035958 0.730643 -21.00000 -1.20000 AFIX 0 C16A 1 0.224280 0.105442 0.853255 -21.00000 0.05010 AFIX 23 H16C 2 0.133668 0.082700 0.870670 -21.00000 -1.20000 H16D 2 0.256971 0.067585 0.916537 -21.00000 -1.20000 AFIX 0 C17A 1 0.206914 0.236898 0.861234 -21.00000 0.03416 AFIX 13 H17B 2 0.137827 0.267039 0.945831 -21.00000 -1.20000 AFIX 0 C18A 1 0.350879 0.279547 0.836317 -21.00000 0.03918 AFIX 23 H18C 2 0.334657 0.371686 0.841935 -21.00000 -1.20000 H18D 2 0.383062 0.246219 0.901235 -21.00000 -1.20000 AFIX 0 C19A 1 0.160660 0.303192 0.769505 -21.00000 0.03761 AFIX 23 H19C 2 0.155912 0.393695 0.777864 -21.00000 -1.20000 H19D 2 0.066290 0.290263 0.785899 -21.00000 -1.20000 AFIX 0 C20A 1 0.465958 0.092759 0.702356 -21.00000 0.04169 AFIX 23 H20C 2 0.506591 0.048676 0.758309 -21.00000 -1.20000 H20D 2 0.528459 0.062689 0.616985 -21.00000 -1.20000 AFIX 0 PART 0 C21 1 0.815053 0.279129 0.509310 11.00000 0.02396 0.02198 = 0.02846 -0.00083 -0.01343 -0.00306 C22 1 0.937158 0.325417 0.517748 11.00000 0.03187 0.03086 = 0.03574 -0.00099 -0.02007 -0.00648 AFIX 23 H22A 2 0.963723 0.277958 0.580684 11.00000 -1.20000 H22B 2 0.907989 0.414526 0.544285 11.00000 -1.20000 AFIX 0 C23 1 1.063357 0.309640 0.392706 11.00000 0.02594 0.03219 = 0.04566 0.00393 -0.01777 -0.00969 AFIX 13 H23A 2 1.141097 0.340240 0.400982 11.00000 -1.20000 AFIX 0 C24 1 1.023008 0.384704 0.296211 11.00000 0.03335 0.02857 = 0.04346 0.00961 -0.01334 -0.01012 AFIX 23 H24A 2 1.103779 0.375068 0.215565 11.00000 -1.20000 H24B 2 0.994344 0.474237 0.321155 11.00000 -1.20000 AFIX 0 C25 1 0.903415 0.338528 0.284153 11.00000 0.03753 0.03408 = 0.03172 0.01087 -0.01749 -0.01039 AFIX 13 H25A 2 0.876629 0.387876 0.221234 11.00000 -1.20000 AFIX 0 C26 1 0.948532 0.200642 0.244725 11.00000 0.04000 0.04390 = 0.02828 -0.00287 -0.00832 -0.01300 AFIX 23 H26A 2 1.028171 0.189576 0.163316 11.00000 -1.20000 H26B 2 0.871339 0.170539 0.236771 11.00000 -1.20000 AFIX 0 C27 1 0.990035 0.124853 0.340623 11.00000 0.03427 0.02214 = 0.03840 -0.00268 -0.00816 -0.00275 AFIX 13 H27A 2 1.019725 0.034641 0.314556 11.00000 -1.20000 AFIX 0 C28 1 0.865308 0.141846 0.466134 11.00000 0.02926 0.02278 = 0.03175 0.00289 -0.01282 -0.00734 AFIX 23 H28A 2 0.788592 0.109675 0.459478 11.00000 -1.20000 H28B 2 0.891880 0.092689 0.528246 11.00000 -1.20000 AFIX 0 C29 1 1.109514 0.171598 0.352540 11.00000 0.02480 0.03170 = 0.04735 0.00574 -0.00844 -0.00064 AFIX 23 H29A 2 1.136910 0.122577 0.414284 11.00000 -1.20000 H29B 2 1.190834 0.160691 0.272255 11.00000 -1.20000 AFIX 0 C30 1 0.778804 0.353866 0.409415 11.00000 0.02702 0.02788 = 0.03665 0.00359 -0.01886 -0.00390 AFIX 23 H30A 2 0.701011 0.325135 0.401205 11.00000 -1.20000 H30B 2 0.748095 0.443235 0.434965 11.00000 -1.20000 AFIX 0 HKLF 4 REM d1622_a.res in P-1 REM R1 = 0.0318 for 3855 Fo > 4sig(Fo) and 0.0398 for all 4403 data REM 335 parameters refined using 0 restraints END WGHT 0.0386 0.5344 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.350, deepest hole -0.237, 1-sigma level 0.049 Q1 1 0.5329 0.2756 0.6997 11.00000 0.05 0.35 Q2 1 0.7575 0.2805 0.5781 11.00000 0.05 0.34 Q3 1 0.8674 0.3057 0.5162 11.00000 0.05 0.30 Q4 1 0.6244 0.3942 0.6460 11.00000 0.05 0.29 Q5 1 0.6662 0.2023 0.6977 11.00000 0.05 0.28 Q6 1 0.6827 0.2313 0.7157 11.00000 0.05 0.27 Q7 1 0.7932 0.3190 0.4632 11.00000 0.05 0.27 Q8 1 0.6613 0.4528 0.8557 11.00000 0.05 0.26 Q9 1 0.6045 0.4013 0.7306 11.00000 0.05 0.24 Q10 1 0.6828 0.3010 0.7687 11.00000 0.05 0.24 Q11 1 1.0555 0.1434 0.3345 11.00000 0.05 0.23 Q12 1 0.8478 0.2198 0.4815 11.00000 0.05 0.23 Q13 1 0.2461 0.0663 0.8060 11.00000 0.05 0.21 Q14 1 0.2966 0.1002 0.8671 11.00000 0.05 0.21 Q15 1 0.6321 0.5011 0.7612 11.00000 0.05 0.21 Q16 1 0.7079 0.2358 0.8453 11.00000 0.05 0.21 Q17 1 0.7092 0.3432 0.8458 11.00000 0.05 0.21 Q18 1 0.8200 0.1964 0.8706 11.00000 0.05 0.21 Q19 1 0.5892 0.5604 0.8770 11.00000 0.05 0.20 Q20 1 0.9651 0.1635 0.3035 11.00000 0.05 0.20 ; _shelx_res_checksum 53645 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 Zn1 Zn 0.64135(3) 0.29579(2) 0.66700(2) 0.02701(10) Uani 1 1 d . . . . . N1 N 0.59524(16) 0.48675(14) 0.73559(14) 0.0262(3) Uani 1 1 d . . . . . N2 N 0.70229(15) 0.28445(15) 0.82194(14) 0.0262(3) Uani 1 1 d . . . . . C1 C 0.5363(2) 0.58462(19) 0.68980(19) 0.0325(4) Uani 1 1 d . . . . . H1A H 0.5099 0.5702 0.6250 0.039 Uiso 1 1 calc R U . . . C2 C 0.5123(2) 0.70539(19) 0.7324(2) 0.0367(5) Uani 1 1 d . . . . . H2A H 0.4712 0.7729 0.6971 0.044 Uiso 1 1 calc R U . . . C3 C 0.5491(2) 0.72579(19) 0.8270(2) 0.0373(5) Uani 1 1 d . . . . . H3A H 0.5333 0.8080 0.8587 0.045 Uiso 1 1 calc R U . . . C4 C 0.6093(2) 0.62573(19) 0.87590(19) 0.0321(4) Uani 1 1 d . . . . . H4A H 0.6345 0.6382 0.9420 0.039 Uiso 1 1 calc R U . . . C5 C 0.63262(17) 0.50649(17) 0.82698(16) 0.0232(4) Uani 1 1 d . . . . . C6 C 0.69923(18) 0.39327(18) 0.87146(16) 0.0248(4) Uani 1 1 d . . . . . C7 C 0.7556(2) 0.3972(2) 0.95757(19) 0.0351(5) Uani 1 1 d . . . . . H7A H 0.7537 0.4748 0.9912 0.042 Uiso 1 1 calc R U . . . C8 C 0.8143(2) 0.2867(2) 0.9937(2) 0.0418(5) Uani 1 1 d . . . . . H8A H 0.8535 0.2875 1.0525 0.050 Uiso 1 1 calc R U . . . C9 C 0.8157(2) 0.1756(2) 0.9441(2) 0.0383(5) Uani 1 1 d . . . . . H9A H 0.8548 0.0986 0.9685 0.046 Uiso 1 1 calc R U . . . C10 C 0.7594(2) 0.17820(19) 0.85829(19) 0.0320(4) Uani 1 1 d . . . . . H10A H 0.7611 0.1015 0.8233 0.038 Uiso 1 1 calc R U . . . C11 C 0.46145(19) 0.23524(17) 0.71275(17) 0.0262(4) Uani 1 1 d . . . . . C12 C 0.4328(3) 0.2271(4) 0.5990(3) 0.0400(8) Uani 0.809(6) 1 d . . P A 1 H12A H 0.5113 0.1703 0.5366 0.048 Uiso 0.809(6) 1 calc R U P A 1 H12B H 0.4252 0.3106 0.5632 0.048 Uiso 0.809(6) 1 calc R U P A 1 C13 C 0.2978(4) 0.1787(5) 0.6294(3) 0.0535(11) Uani 0.809(6) 1 d . . P A 1 H13A H 0.2818 0.1739 0.5524 0.064 Uiso 0.809(6) 1 calc R U P A 1 C14 C 0.3122(4) 0.0509(3) 0.6816(4) 0.0532(13) Uani 0.809(6) 1 d . . P A 1 H14A H 0.3910 -0.0063 0.6198 0.064 Uiso 0.809(6) 1 calc R U P A 1 H14B H 0.2268 0.0178 0.7004 0.064 Uiso 0.809(6) 1 calc R U P A 1 C15 C 0.3368(3) 0.0566(3) 0.7984(4) 0.0441(10) Uani 0.809(6) 1 d . . P A 1 H15A H 0.3459 -0.0287 0.8325 0.053 Uiso 0.809(6) 1 calc R U P A 1 C16 C 0.2156(3) 0.1436(4) 0.8932(3) 0.0414(8) Uani 0.809(6) 1 d . . P A 1 H16A H 0.2308 0.1470 0.9699 0.050 Uiso 0.809(6) 1 calc R U P A 1 H16B H 0.1291 0.1120 0.9135 0.050 Uiso 0.809(6) 1 calc R U P A 1 C17 C 0.2017(4) 0.2747(4) 0.8413(5) 0.0435(12) Uani 0.809(6) 1 d . . P A 1 H17A H 0.1226 0.3327 0.9037 0.052 Uiso 0.809(6) 1 calc R U P A 1 C18 C 0.3366(3) 0.3220(4) 0.8078(4) 0.0458(9) Uani 0.809(6) 1 d . . P A 1 H18A H 0.3529 0.3288 0.8835 0.055 Uiso 0.809(6) 1 calc R U P A 1 H18B H 0.3273 0.4063 0.7738 0.055 Uiso 0.809(6) 1 calc R U P A 1 C19 C 0.1764(4) 0.2666(5) 0.7237(5) 0.0546(12) Uani 0.809(6) 1 d . . P A 1 H19A H 0.0896 0.2356 0.7436 0.065 Uiso 0.809(6) 1 calc R U P A 1 H19B H 0.1664 0.3505 0.6891 0.065 Uiso 0.809(6) 1 calc R U P A 1 C20 C 0.4712(3) 0.1056(3) 0.7672(3) 0.0414(9) Uani 0.809(6) 1 d . . P A 1 H20A H 0.4881 0.1096 0.8429 0.050 Uiso 0.809(6) 1 calc R U P A 1 H20B H 0.5504 0.0474 0.7070 0.050 Uiso 0.809(6) 1 calc R U P A 1 C12A C 0.3990(13) 0.2914(14) 0.6177(12) 0.031(3) Uiso 0.191(6) 1 d . . P A 2 H12C H 0.3884 0.3832 0.6203 0.037 Uiso 0.191(6) 1 calc R U P A 2 H12D H 0.4659 0.2609 0.5337 0.037 Uiso 0.191(6) 1 calc R U P A 2 C13A C 0.2565(14) 0.2587(14) 0.6407(13) 0.034(3) Uiso 0.191(6) 1 d . . P A 2 H13B H 0.2203 0.3003 0.5799 0.040 Uiso 0.191(6) 1 calc R U P A 2 C14A C 0.2768(17) 0.1181(18) 0.6296(16) 0.047(4) Uiso 0.191(6) 1 d . . P A 2 H14C H 0.3495 0.0879 0.5476 0.056 Uiso 0.191(6) 1 calc R U P A 2 H14D H 0.1894 0.0945 0.6376 0.056 Uiso 0.191(6) 1 calc R U P A 2 C15A C 0.3212(13) 0.0567(13) 0.7345(18) 0.028(3) Uiso 0.191(6) 1 d . . P A 2 H15B H 0.3313 -0.0360 0.7306 0.033 Uiso 0.191(6) 1 calc R U P A 2 C16A C 0.224(2) 0.1054(17) 0.8533(18) 0.050(5) Uiso 0.191(6) 1 d . . P A 2 H16C H 0.1337 0.0827 0.8707 0.060 Uiso 0.191(6) 1 calc R U P A 2 H16D H 0.2570 0.0676 0.9165 0.060 Uiso 0.191(6) 1 calc R U P A 2 C17A C 0.207(2) 0.2369(19) 0.8612(19) 0.034(5) Uiso 0.191(6) 1 d . . P A 2 H17B H 0.1378 0.2670 0.9458 0.041 Uiso 0.191(6) 1 calc R U P A 2 C18A C 0.3509(17) 0.2795(16) 0.8363(16) 0.039(4) Uiso 0.191(6) 1 d . . P A 2 H18C H 0.3347 0.3717 0.8419 0.047 Uiso 0.191(6) 1 calc R U P A 2 H18D H 0.3831 0.2462 0.9012 0.047 Uiso 0.191(6) 1 calc R U P A 2 C19A C 0.1607(19) 0.3032(16) 0.7695(16) 0.038(4) Uiso 0.191(6) 1 d . . P A 2 H19C H 0.1559 0.3937 0.7779 0.045 Uiso 0.191(6) 1 calc R U P A 2 H19D H 0.0663 0.2903 0.7859 0.045 Uiso 0.191(6) 1 calc R U P A 2 C20A C 0.4660(14) 0.0928(12) 0.7024(16) 0.042(3) Uiso 0.191(6) 1 d . . P A 2 H20C H 0.5066 0.0487 0.7583 0.050 Uiso 0.191(6) 1 calc R U P A 2 H20D H 0.5285 0.0627 0.6170 0.050 Uiso 0.191(6) 1 calc R U P A 2 C21 C 0.81505(18) 0.27913(16) 0.50931(17) 0.0240(4) Uani 1 1 d . . . . . C22 C 0.9372(2) 0.32542(19) 0.51775(19) 0.0306(4) Uani 1 1 d . . . . . H22A H 0.9637 0.2780 0.5807 0.037 Uiso 1 1 calc R U . . . H22B H 0.9080 0.4145 0.5443 0.037 Uiso 1 1 calc R U . . . C23 C 1.0634(2) 0.30964(19) 0.3927(2) 0.0330(5) Uani 1 1 d . . . . . H23A H 1.1411 0.3402 0.4010 0.040 Uiso 1 1 calc R U . . . C24 C 1.0230(2) 0.38470(19) 0.2962(2) 0.0355(5) Uani 1 1 d . . . . . H24A H 1.1038 0.3751 0.2156 0.043 Uiso 1 1 calc R U . . . H24B H 0.9943 0.4742 0.3212 0.043 Uiso 1 1 calc R U . . . C25 C 0.9034(2) 0.33853(19) 0.28415(19) 0.0331(5) Uani 1 1 d . . . . . H25A H 0.8766 0.3879 0.2212 0.040 Uiso 1 1 calc R U . . . C26 C 0.9485(2) 0.2006(2) 0.2447(2) 0.0383(5) Uani 1 1 d . . . . . H26A H 1.0282 0.1896 0.1633 0.046 Uiso 1 1 calc R U . . . H26B H 0.8713 0.1705 0.2368 0.046 Uiso 1 1 calc R U . . . C27 C 0.9900(2) 0.12485(18) 0.3406(2) 0.0340(5) Uani 1 1 d . . . . . H27A H 1.0197 0.0346 0.3146 0.041 Uiso 1 1 calc R U . . . C28 C 0.8653(2) 0.14185(17) 0.46613(18) 0.0275(4) Uani 1 1 d . . . . . H28A H 0.7886 0.1097 0.4595 0.033 Uiso 1 1 calc R U . . . H28B H 0.8919 0.0927 0.5282 0.033 Uiso 1 1 calc R U . . . C29 C 1.1095(2) 0.17160(19) 0.3525(2) 0.0375(5) Uani 1 1 d . . . . . H29A H 1.1369 0.1226 0.4143 0.045 Uiso 1 1 calc R U . . . H29B H 1.1908 0.1607 0.2723 0.045 Uiso 1 1 calc R U . . . C30 C 0.7788(2) 0.35387(18) 0.40942(19) 0.0288(4) Uani 1 1 d . . . . . H30A H 0.7010 0.3251 0.4012 0.035 Uiso 1 1 calc R U . . . H30B H 0.7481 0.4432 0.4350 0.035 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 Zn1 0.02607(15) 0.02942(15) 0.02653(15) -0.00134(10) -0.01226(11) -0.00341(10) N1 0.0265(8) 0.0275(8) 0.0250(8) 0.0013(6) -0.0121(7) -0.0024(6) N2 0.0225(8) 0.0302(8) 0.0251(8) 0.0026(6) -0.0099(6) -0.0031(6) C1 0.0330(10) 0.0332(11) 0.0302(11) 0.0030(8) -0.0150(9) 0.0001(8) C2 0.0330(11) 0.0297(11) 0.0404(12) 0.0044(9) -0.0117(9) 0.0016(9) C3 0.0325(11) 0.0267(10) 0.0450(13) -0.0071(9) -0.0090(9) -0.0011(8) C4 0.0277(10) 0.0361(11) 0.0313(11) -0.0067(8) -0.0104(8) -0.0049(8) C5 0.0173(8) 0.0307(10) 0.0186(9) -0.0006(7) -0.0043(7) -0.0041(7) C6 0.0180(8) 0.0345(10) 0.0188(9) 0.0020(7) -0.0044(7) -0.0054(7) C7 0.0333(11) 0.0466(13) 0.0291(11) 0.0009(9) -0.0163(9) -0.0076(9) C8 0.0373(12) 0.0631(15) 0.0318(12) 0.0127(10) -0.0219(10) -0.0103(11) C9 0.0267(10) 0.0479(13) 0.0373(12) 0.0186(10) -0.0134(9) -0.0042(9) C10 0.0257(10) 0.0313(11) 0.0348(11) 0.0077(8) -0.0101(8) -0.0025(8) C11 0.0283(10) 0.0252(9) 0.0229(9) -0.0016(7) -0.0095(8) -0.0017(8) C12 0.0423(17) 0.058(2) 0.0283(15) 0.0097(14) -0.0164(12) -0.0262(17) C13 0.057(2) 0.087(4) 0.0351(17) 0.0101(18) -0.0252(15) -0.042(2) C14 0.056(2) 0.055(2) 0.040(2) -0.0177(18) 0.0005(17) -0.0314(18) C15 0.0374(17) 0.0284(15) 0.051(2) 0.0151(13) -0.0057(15) -0.0038(12) C16 0.0316(16) 0.056(2) 0.0274(17) 0.0064(17) -0.0034(13) -0.0078(15) C17 0.0252(16) 0.030(2) 0.059(3) -0.015(2) -0.0027(15) 0.0037(15) C18 0.0324(16) 0.039(2) 0.057(2) -0.0236(18) -0.0102(15) 0.0006(14) C19 0.041(2) 0.063(3) 0.077(4) 0.035(3) -0.039(2) -0.025(2) C20 0.0276(14) 0.0404(16) 0.044(2) 0.0153(13) -0.0072(13) 0.0017(11) C21 0.0240(9) 0.0220(9) 0.0285(10) -0.0008(7) -0.0134(8) -0.0031(7) C22 0.0319(10) 0.0309(10) 0.0357(11) -0.0010(8) -0.0201(9) -0.0065(8) C23 0.0259(10) 0.0322(11) 0.0457(13) 0.0039(9) -0.0178(9) -0.0097(8) C24 0.0334(11) 0.0286(10) 0.0435(12) 0.0096(9) -0.0133(9) -0.0101(9) C25 0.0375(11) 0.0341(11) 0.0317(11) 0.0109(8) -0.0175(9) -0.0104(9) C26 0.0400(12) 0.0439(12) 0.0283(11) -0.0029(9) -0.0083(9) -0.0130(10) C27 0.0343(11) 0.0221(10) 0.0384(12) -0.0027(8) -0.0082(9) -0.0028(8) C28 0.0293(10) 0.0228(9) 0.0317(11) 0.0029(8) -0.0128(8) -0.0073(8) C29 0.0248(10) 0.0317(11) 0.0473(13) 0.0057(9) -0.0084(9) -0.0006(8) C30 0.0270(10) 0.0279(10) 0.0366(11) 0.0036(8) -0.0189(8) -0.0039(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 '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 C21 Zn1 C11 132.13(8) C21 Zn1 N1 106.67(7) C11 Zn1 N1 109.08(7) C21 Zn1 N2 108.14(7) C11 Zn1 N2 111.16(7) N1 Zn1 N2 74.83(6) C1 N1 C5 118.79(17) C1 N1 Zn1 124.14(14) C5 N1 Zn1 117.04(12) C10 N2 C6 118.88(17) C10 N2 Zn1 123.92(14) C6 N2 Zn1 116.53(12) N1 C1 C2 123.0(2) N1 C1 H1A 118.5 C2 C1 H1A 118.5 C3 C2 C1 118.38(19) C3 C2 H2A 120.8 C1 C2 H2A 120.8 C2 C3 C4 119.43(19) C2 C3 H3A 120.3 C4 C3 H3A 120.3 C3 C4 C5 119.10(19) C3 C4 H4A 120.5 C5 C4 H4A 120.5 N1 C5 C4 121.32(17) N1 C5 C6 115.50(16) C4 C5 C6 123.17(17) N2 C6 C7 121.30(18) N2 C6 C5 115.35(16) C7 C6 C5 123.35(18) C8 C7 C6 119.0(2) C8 C7 H7A 120.5 C6 C7 H7A 120.5 C9 C8 C7 119.6(2) C9 C8 H8A 120.2 C7 C8 H8A 120.2 C8 C9 C10 118.57(19) C8 C9 H9A 120.7 C10 C9 H9A 120.7 N2 C10 C9 122.7(2) N2 C10 H10A 118.6 C9 C10 H10A 118.6 C12 C11 C20 108.4(2) C12 C11 C18 107.7(2) C20 C11 C18 107.9(2) C18A C11 C20A 106.4(8) C18A C11 C12A 104.8(8) C20A C11 C12A 102.7(8) C18A C11 Zn1 115.4(7) C12 C11 Zn1 109.72(14) C20 C11 Zn1 110.27(15) C18 C11 Zn1 112.72(16) C20A C11 Zn1 119.0(5) C12A C11 Zn1 106.9(5) C11 C12 C13 111.4(2) C11 C12 H12A 109.3 C13 C12 H12A 109.3 C11 C12 H12B 109.3 C13 C12 H12B 109.3 H12A C12 H12B 108.0 C14 C13 C19 109.8(3) C14 C13 C12 108.6(3) C19 C13 C12 109.6(4) C14 C13 H13A 109.6 C19 C13 H13A 109.6 C12 C13 H13A 109.6 C13 C14 C15 110.2(3) C13 C14 H14A 109.6 C15 C14 H14A 109.6 C13 C14 H14B 109.6 C15 C14 H14B 109.6 H14A C14 H14B 108.1 C16 C15 C14 109.5(3) C16 C15 C20 109.7(3) C14 C15 C20 108.9(3) C16 C15 H15A 109.6 C14 C15 H15A 109.6 C20 C15 H15A 109.6 C15 C16 C17 109.7(3) C15 C16 H16A 109.7 C17 C16 H16A 109.7 C15 C16 H16B 109.7 C17 C16 H16B 109.7 H16A C16 H16B 108.2 C18 C17 C16 109.5(4) C18 C17 C19 108.7(4) C16 C17 C19 108.5(3) C18 C17 H17A 110.1 C16 C17 H17A 110.1 C19 C17 H17A 110.1 C17 C18 C11 111.9(3) C17 C18 H18A 109.2 C11 C18 H18A 109.2 C17 C18 H18B 109.2 C11 C18 H18B 109.2 H18A C18 H18B 107.9 C13 C19 C17 109.5(3) C13 C19 H19A 109.8 C17 C19 H19A 109.8 C13 C19 H19B 109.8 C17 C19 H19B 109.8 H19A C19 H19B 108.2 C11 C20 C15 110.8(2) C11 C20 H20A 109.5 C15 C20 H20A 109.5 C11 C20 H20B 109.5 C15 C20 H20B 109.5 H20A C20 H20B 108.1 C13A C12A C11 114.6(9) C13A C12A H12C 108.6 C11 C12A H12C 108.6 C13A C12A H12D 108.6 C11 C12A H12D 108.6 H12C C12A H12D 107.6 C19A C13A C14A 110.1(12) C19A C13A C12A 106.6(12) C14A C13A C12A 107.7(12) C19A C13A H13B 110.8 C14A C13A H13B 110.8 C12A C13A H13B 110.8 C13A C14A C15A 109.2(13) C13A C14A H14C 109.8 C15A C14A H14C 109.8 C13A C14A H14D 109.8 C15A C14A H14D 109.8 H14C C14A H14D 108.3 C16A C15A C20A 110.9(16) C16A C15A C14A 111.3(13) C20A C15A C14A 103.6(12) C16A C15A H15B 110.3 C20A C15A H15B 110.3 C14A C15A H15B 110.3 C17A C16A C15A 111.6(16) C17A C16A H16C 109.3 C15A C16A H16C 109.3 C17A C16A H16D 109.3 C15A C16A H16D 109.3 H16C C16A H16D 108.0 C16A C17A C19A 114.0(16) C16A C17A C18A 111.6(16) C19A C17A C18A 104.5(16) C16A C17A H17B 108.9 C19A C17A H17B 108.9 C18A C17A H17B 108.9 C11 C18A C17A 112.4(13) C11 C18A H18C 109.1 C17A C18A H18C 109.1 C11 C18A H18D 109.1 C17A C18A H18D 109.1 H18C C18A H18D 107.9 C17A C19A C13A 111.7(15) C17A C19A H19C 109.3 C13A C19A H19C 109.3 C17A C19A H19D 109.3 C13A C19A H19D 109.3 H19C C19A H19D 107.9 C11 C20A C15A 114.7(10) C11 C20A H20C 108.6 C15A C20A H20C 108.6 C11 C20A H20D 108.6 C15A C20A H20D 108.6 H20C C20A H20D 107.6 C28 C21 C22 107.60(15) C28 C21 C30 108.21(15) C22 C21 C30 107.56(15) C28 C21 Zn1 109.25(12) C22 C21 Zn1 115.57(13) C30 C21 Zn1 108.43(12) C21 C22 C23 111.34(16) C21 C22 H22A 109.4 C23 C22 H22A 109.4 C21 C22 H22B 109.4 C23 C22 H22B 109.4 H22A C22 H22B 108.0 C24 C23 C29 109.42(18) C24 C23 C22 109.33(16) C29 C23 C22 109.32(16) C24 C23 H23A 109.6 C29 C23 H23A 109.6 C22 C23 H23A 109.6 C23 C24 C25 109.61(16) C23 C24 H24A 109.7 C25 C24 H24A 109.7 C23 C24 H24B 109.7 C25 C24 H24B 109.7 H24A C24 H24B 108.2 C26 C25 C24 109.54(17) C26 C25 C30 108.87(16) C24 C25 C30 109.39(17) C26 C25 H25A 109.7 C24 C25 H25A 109.7 C30 C25 H25A 109.7 C25 C26 C27 109.83(17) C25 C26 H26A 109.7 C27 C26 H26A 109.7 C25 C26 H26B 109.7 C27 C26 H26B 109.7 H26A C26 H26B 108.2 C26 C27 C29 109.53(17) C26 C27 C28 109.19(17) C29 C27 C28 108.99(18) C26 C27 H27A 109.7 C29 C27 H27A 109.7 C28 C27 H27A 109.7 C21 C28 C27 111.59(15) C21 C28 H28A 109.3 C27 C28 H28A 109.3 C21 C28 H28B 109.3 C27 C28 H28B 109.3 H28A C28 H28B 108.0 C23 C29 C27 109.46(16) C23 C29 H29A 109.8 C27 C29 H29A 109.8 C23 C29 H29B 109.8 C27 C29 H29B 109.8 H29A C29 H29B 108.2 C25 C30 C21 111.55(15) C25 C30 H30A 109.3 C21 C30 H30A 109.3 C25 C30 H30B 109.3 C21 C30 H30B 109.3 H30A C30 H30B 108.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Zn1 C21 2.0209(19) Zn1 C11 2.0223(19) Zn1 N1 2.1724(16) Zn1 N2 2.1754(16) N1 C1 1.338(2) N1 C5 1.339(2) N2 C10 1.339(2) N2 C6 1.344(3) C1 C2 1.378(3) C1 H1A 0.9500 C2 C3 1.373(3) C2 H2A 0.9500 C3 C4 1.382(3) C3 H3A 0.9500 C4 C5 1.391(3) C4 H4A 0.9500 C5 C6 1.487(3) C6 C7 1.387(3) C7 C8 1.381(3) C7 H7A 0.9500 C8 C9 1.373(4) C8 H8A 0.9500 C9 C10 1.374(3) C9 H9A 0.9500 C10 H10A 0.9500 C11 C18A 1.493(18) C11 C12 1.510(3) C11 C20 1.530(3) C11 C18 1.535(4) C11 C20A 1.561(13) C11 C12A 1.572(12) C12 C13 1.541(4) C12 H12A 0.9900 C12 H12B 0.9900 C13 C14 1.505(6) C13 C19 1.520(7) C13 H13A 1.0000 C14 C15 1.518(5) C14 H14A 0.9900 C14 H14B 0.9900 C15 C16 1.516(5) C15 C20 1.537(4) C15 H15A 1.0000 C16 C17 1.534(6) C16 H16A 0.9900 C16 H16B 0.9900 C17 C18 1.528(5) C17 C19 1.534(7) C17 H17A 1.0000 C18 H18A 0.9900 C18 H18B 0.9900 C19 H19A 0.9900 C19 H19B 0.9900 C20 H20A 0.9900 C20 H20B 0.9900 C12A C13A 1.554(18) C12A H12C 0.9900 C12A H12D 0.9900 C13A C19A 1.495(18) C13A C14A 1.52(2) C13A H13B 1.0000 C14A C15A 1.58(2) C14A H14C 0.9900 C14A H14D 0.9900 C15A C16A 1.42(3) C15A C20A 1.571(19) C15A H15B 1.0000 C16A C17A 1.42(3) C16A H16C 0.9900 C16A H16D 0.9900 C17A C19A 1.47(2) C17A C18A 1.61(3) C17A H17B 1.0000 C18A H18C 0.9900 C18A H18D 0.9900 C19A H19C 0.9900 C19A H19D 0.9900 C20A H20C 0.9900 C20A H20D 0.9900 C21 C28 1.532(3) C21 C22 1.537(3) C21 C30 1.538(3) C22 C23 1.540(3) C22 H22A 0.9900 C22 H22B 0.9900 C23 C24 1.527(3) C23 C29 1.531(3) C23 H23A 1.0000 C24 C25 1.530(3) C24 H24A 0.9900 C24 H24B 0.9900 C25 C26 1.527(3) C25 C30 1.533(3) C25 H25A 1.0000 C26 C27 1.530(3) C26 H26A 0.9900 C26 H26B 0.9900 C27 C29 1.531(3) C27 C28 1.536(3) C27 H27A 1.0000 C28 H28A 0.9900 C28 H28B 0.9900 C29 H29A 0.9900 C29 H29B 0.9900 C30 H30A 0.9900 C30 H30B 0.9900 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 C5 N1 C1 C2 0.0(3) Zn1 N1 C1 C2 -177.84(15) N1 C1 C2 C3 -0.8(3) C1 C2 C3 C4 0.4(3) C2 C3 C4 C5 0.7(3) C1 N1 C5 C4 1.1(3) Zn1 N1 C5 C4 179.08(13) C1 N1 C5 C6 -179.12(16) Zn1 N1 C5 C6 -1.1(2) C3 C4 C5 N1 -1.4(3) C3 C4 C5 C6 178.78(17) C10 N2 C6 C7 0.9(3) Zn1 N2 C6 C7 -170.10(14) C10 N2 C6 C5 -179.36(16) Zn1 N2 C6 C5 9.64(19) N1 C5 C6 N2 -5.7(2) C4 C5 C6 N2 174.16(17) N1 C5 C6 C7 174.07(17) C4 C5 C6 C7 -6.1(3) N2 C6 C7 C8 -0.8(3) C5 C6 C7 C8 179.52(18) C6 C7 C8 C9 -0.1(3) C7 C8 C9 C10 0.7(3) C6 N2 C10 C9 -0.2(3) Zn1 N2 C10 C9 170.06(15) C8 C9 C10 N2 -0.6(3) C20 C11 C12 C13 58.4(4) C18 C11 C12 C13 -58.0(4) Zn1 C11 C12 C13 178.9(3) C11 C12 C13 C14 -60.0(4) C11 C12 C13 C19 59.9(4) C19 C13 C14 C15 -59.6(4) C12 C13 C14 C15 60.2(3) C13 C14 C15 C16 59.6(3) C13 C14 C15 C20 -60.4(3) C14 C15 C16 C17 -60.0(4) C20 C15 C16 C17 59.5(4) C15 C16 C17 C18 -58.3(4) C15 C16 C17 C19 60.1(4) C16 C17 C18 C11 58.5(5) C19 C17 C18 C11 -59.8(5) C12 C11 C18 C17 58.9(4) C20 C11 C18 C17 -58.0(4) Zn1 C11 C18 C17 -179.9(3) C14 C13 C19 C17 60.0(4) C12 C13 C19 C17 -59.2(4) C18 C17 C19 C13 59.1(4) C16 C17 C19 C13 -59.9(4) C12 C11 C20 C15 -58.0(3) C18 C11 C20 C15 58.4(3) Zn1 C11 C20 C15 -178.2(2) C16 C15 C20 C11 -60.7(4) C14 C15 C20 C11 59.2(3) C18A C11 C12A C13A -55.0(12) C20A C11 C12A C13A 56.0(12) Zn1 C11 C12A C13A -178.0(9) C11 C12A C13A C19A 56.8(15) C11 C12A C13A C14A -61.3(14) C19A C13A C14A C15A -52.2(16) C12A C13A C14A C15A 63.6(15) C13A C14A C15A C16A 54.9(18) C13A C14A C15A C20A -64.3(14) C20A C15A C16A C17A 58(2) C14A C15A C16A C17A -57(2) C15A C16A C17A C19A 58(2) C15A C16A C17A C18A -60(2) C20A C11 C18A C17A -50.4(14) C12A C11 C18A C17A 58.0(13) Zn1 C11 C18A C17A 175.2(10) C16A C17A C18A C11 58.3(19) C19A C17A C18A C11 -65.4(16) C16A C17A C19A C13A -56(2) C18A C17A C19A C13A 66.2(17) C14A C13A C19A C17A 53.1(18) C12A C13A C19A C17A -63.4(17) C18A C11 C20A C15A 50.2(15) C12A C11 C20A C15A -59.7(14) Zn1 C11 C20A C15A -177.4(10) C16A C15A C20A C11 -54.2(18) C14A C15A C20A C11 65.3(16) C28 C21 C22 C23 58.2(2) C30 C21 C22 C23 -58.2(2) Zn1 C21 C22 C23 -179.48(12) C21 C22 C23 C24 60.0(2) C21 C22 C23 C29 -59.7(2) C29 C23 C24 C25 60.2(2) C22 C23 C24 C25 -59.5(2) C23 C24 C25 C26 -59.8(2) C23 C24 C25 C30 59.4(2) C24 C25 C26 C27 59.4(2) C30 C25 C26 C27 -60.2(2) C25 C26 C27 C29 -59.4(2) C25 C26 C27 C28 59.9(2) C22 C21 C28 C27 -58.7(2) C30 C21 C28 C27 57.2(2) Zn1 C21 C28 C27 175.12(13) C26 C27 C28 C21 -59.1(2) C29 C27 C28 C21 60.5(2) C24 C23 C29 C27 -60.1(2) C22 C23 C29 C27 59.6(2) C26 C27 C29 C23 59.6(2) C28 C27 C29 C23 -59.8(2) C26 C25 C30 C21 59.8(2) C24 C25 C30 C21 -59.8(2) C28 C21 C30 C25 -57.7(2) C22 C21 C30 C25 58.3(2) Zn1 C21 C30 C25 -176.11(13)