#------------------------------------------------------------------------------ #$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178844 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/10/98/4109858.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_4109858 loop_ _publ_author_name 'Zhongliang Zhu' 'Marcin Brynda' 'Robert J. Wright' 'Roland C. Fischer' 'W. Alexander Merrill' 'Eric Rivard' 'Robert Wolf' 'James C. Fettinger' 'Marilyn M. Olmstead' 'Philip P. Power' _publ_contact_author_address ; Department of Chemistry University of California Davis CA 95616 UNITED STATES OF AMERICA ; _publ_contact_author_email PPPOWER@UCDAVIS.EDU _publ_contact_author_name 'P. P. Power' _publ_section_title ; Synthesis and Characterization of the Homologous M-M Bonded Series Ar'MMAr' (M = Zn, Cd, or Hg; Ar' = C6H3-2,6-(C6H3-2,6-Pri2)2) and Related Arylmetal Halides and Hydride Species ; _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10847 _journal_page_last 10857 _journal_paper_doi 10.1021/ja072682x _journal_volume 129 _journal_year 2007 _chemical_formula_moiety 'C60 H74 Cd2, 3(C6 H6)' _chemical_formula_sum 'C78 H92 Cd2' _chemical_formula_weight 1254.32 _chemical_name_common 'Compound 5' _chemical_name_systematic ; ? ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 120.5340(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 15.2430(9) _cell_length_b 17.3351(11) _cell_length_c 15.0018(9) _cell_measurement_reflns_used 7071 _cell_measurement_temperature 223(2) _cell_measurement_theta_max 25.33 _cell_measurement_theta_min 2.35 _cell_volume 3414.4(4) _computing_cell_refinement 'SAINT (7.23A) (Bruker, 2005)' _computing_data_collection 'SMART (Version 5.054) (Bruker, 2002)' _computing_data_reduction 'SAINT (7.23A) (Bruker, 2005)' _computing_molecular_graphics 'SHELXTL 5.1, XP (Sheldrick, 1994)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 223(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART1000' _diffrn_measurement_method '\w and \f' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0391 _diffrn_reflns_av_sigmaI/netI 0.0345 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 15468 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 1.95 _exptl_absorpt_coefficient_mu 0.663 _exptl_absorpt_correction_T_max 0.9253 _exptl_absorpt_correction_T_min 0.8336 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details 'SADABS 2006/1 (Sheldrick, 2006)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.220 _exptl_crystal_density_meas 0 _exptl_crystal_description Block _exptl_crystal_F_000 1312 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.815 _refine_diff_density_min -0.521 _refine_diff_density_rms 0.056 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 304 _refine_ls_number_reflns 4050 _refine_ls_number_restraints 52 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.0569 _refine_ls_R_factor_gt 0.0363 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.8068P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0915 _refine_ls_wR_factor_ref 0.1018 _reflns_number_gt 2872 _reflns_number_total 4050 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ja072682xsi20070417_053248_4.cif _cod_data_source_block jf1412cff _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Analytical' changed to 'analytical' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'C 2/m' _cod_database_code 4109858 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Cd1 Cd 0.44906(9) 0.5000 0.398401(19) 0.06389(17) Uani 1 2 d S C1 C 0.3601(8) 0.5000 0.2331(3) 0.0265(11) Uani 1 2 d S C2 C 0.3974(8) 0.4561(6) 0.1815(9) 0.036(3) Uani 0.50 1 d PU C3 C 0.3409(12) 0.4557(8) 0.0732(12) 0.042(3) Uani 0.50 1 d PU H3 H 0.3613 0.4234 0.0366 0.050 Uiso 0.50 1 calc PR C4 C 0.2588(10) 0.5000 0.0207(3) 0.0523(11) Uani 1 2 d S H4 H 0.2242 0.4997 -0.0520 0.063 Uiso 1 2 calc SR C5 C 0.2225(10) 0.5476(8) 0.0721(12) 0.036(3) Uani 0.50 1 d P H5 H 0.1638 0.5781 0.0350 0.043 Uiso 0.50 1 calc PR C6 C 0.2780(7) 0.5472(5) 0.1805(7) 0.029(2) Uani 0.50 1 d PU C7 C 0.2490(6) 0.5941(4) 0.2422(6) 0.035(3) Uani 0.50 1 d PGD C8 C 0.2832(6) 0.6695(4) 0.2701(7) 0.046(4) Uani 0.50 1 d PGD C9 C 0.2604(7) 0.7102(4) 0.3357(8) 0.055(4) Uani 0.50 1 d PGD H9 H 0.2835 0.7611 0.3545 0.066 Uiso 0.50 1 calc PR C10 C 0.2034(7) 0.6755(5) 0.3733(7) 0.068(5) Uani 0.50 1 d PGD H10 H 0.1880 0.7030 0.4176 0.082 Uiso 0.50 1 calc PR C11 C 0.1692(7) 0.6001(5) 0.3454(8) 0.058(5) Uani 0.50 1 d PGD H11 H 0.1307 0.5767 0.3708 0.069 Uiso 0.50 1 calc PR C12 C 0.1920(7) 0.5594(4) 0.2798(8) 0.045(4) Uani 0.50 1 d PGDU C13 C 0.3442(10) 0.7070(7) 0.2272(10) 0.078(7) Uani 0.50 1 d PD H13 H 0.3518 0.6683 0.1830 0.093 Uiso 0.50 1 calc PR C14 C 0.4491(12) 0.7279(10) 0.3126(15) 0.116(9) Uani 0.50 1 d PD H14A H 0.4850 0.7547 0.2839 0.174 Uiso 0.50 1 calc PR H14B H 0.4860 0.6813 0.3473 0.174 Uiso 0.50 1 calc PR H14C H 0.4442 0.7611 0.3620 0.174 Uiso 0.50 1 calc PR C15 C 0.2887(11) 0.7761(10) 0.1594(16) 0.124(9) Uani 0.50 1 d PD H15A H 0.3317 0.8009 0.1376 0.185 Uiso 0.50 1 calc PR H15B H 0.2729 0.8125 0.1984 0.185 Uiso 0.50 1 calc PR H15C H 0.2261 0.7590 0.0990 0.185 Uiso 0.50 1 calc PR C16 C 0.1507(9) 0.4775(5) 0.2519(10) 0.043(4) Uani 0.50 1 d PD H16 H 0.1785 0.4545 0.2110 0.052 Uiso 0.50 1 calc PR C17 C 0.0348(8) 0.4787(9) 0.1833(12) 0.064(6) Uani 0.50 1 d PD H17A H 0.0096 0.4263 0.1658 0.096 Uiso 0.50 1 calc PR H17B H 0.0159 0.5072 0.1204 0.096 Uiso 0.50 1 calc PR H17C H 0.0054 0.5034 0.2201 0.096 Uiso 0.50 1 calc PR C18 C 0.1839(14) 0.4273(13) 0.3459(13) 0.089(7) Uani 0.50 1 d PD H18A H 0.1493 0.3780 0.3246 0.133 Uiso 0.50 1 calc PR H18B H 0.1667 0.4525 0.3928 0.133 Uiso 0.50 1 calc PR H18C H 0.2569 0.4193 0.3807 0.133 Uiso 0.50 1 calc PR C19 C 0.4944(4) 0.4061(4) 0.2432(6) 0.037(3) Uani 0.50 1 d PGD C20 C 0.4843(5) 0.3308(5) 0.2685(8) 0.046(3) Uani 0.50 1 d PGD C21 C 0.5704(7) 0.2882(4) 0.3351(9) 0.061(5) Uani 0.50 1 d PGD H21 H 0.5636 0.2373 0.3522 0.073 Uiso 0.50 1 calc PR C22 C 0.6666(5) 0.3210(4) 0.3764(7) 0.056(4) Uani 0.50 1 d PGD H22 H 0.7248 0.2923 0.4215 0.067 Uiso 0.50 1 calc PR C23 C 0.6766(4) 0.3964(4) 0.3512(7) 0.041(4) Uani 0.50 1 d PGD H23 H 0.7416 0.4186 0.3791 0.049 Uiso 0.50 1 calc PR C24 C 0.5905(5) 0.4389(3) 0.2846(7) 0.036(3) Uani 0.50 1 d PGD C25 C 0.3819(7) 0.2902(7) 0.2297(9) 0.048(4) Uani 0.50 1 d PD H25 H 0.3272 0.3267 0.1844 0.057 Uiso 0.50 1 calc PR C26 C 0.3651(14) 0.2675(9) 0.3173(11) 0.096(7) Uani 0.50 1 d PD H26A H 0.2983 0.2443 0.2892 0.144 Uiso 0.50 1 calc PR H26B H 0.3693 0.3131 0.3569 0.144 Uiso 0.50 1 calc PR H26C H 0.4169 0.2308 0.3620 0.144 Uiso 0.50 1 calc PR C27 C 0.3723(18) 0.2184(8) 0.1650(15) 0.115(9) Uani 0.50 1 d PD H27A H 0.3019 0.2014 0.1276 0.173 Uiso 0.50 1 calc PR H27B H 0.4149 0.1775 0.2105 0.173 Uiso 0.50 1 calc PR H27C H 0.3940 0.2311 0.1162 0.173 Uiso 0.50 1 calc PR C28 C 0.6066(9) 0.5203(5) 0.2583(9) 0.046(5) Uani 0.50 1 d PD H28 H 0.5386 0.5447 0.2182 0.055 Uiso 0.50 1 calc PR C29 C 0.6698(11) 0.5697(7) 0.3533(9) 0.051(4) Uani 0.50 1 d PD H29A H 0.6819 0.6196 0.3323 0.077 Uiso 0.50 1 calc PR H29B H 0.7344 0.5445 0.3981 0.077 Uiso 0.50 1 calc PR H29C H 0.6335 0.5767 0.3903 0.077 Uiso 0.50 1 calc PR C30 C 0.6529(15) 0.5187(8) 0.1890(12) 0.065(5) Uani 0.50 1 d PD H30A H 0.6112 0.4868 0.1288 0.097 Uiso 0.50 1 calc PR H30B H 0.7212 0.4975 0.2273 0.097 Uiso 1 2 calc SR H30C H 0.6557 0.5708 0.1669 0.097 Uiso 0.50 1 calc PR C41 C 0.5857(11) 0.2144(6) 0.0927(7) 0.073(5) Uani 0.50 1 d PG H41 H 0.6160 0.1916 0.1587 0.088 Uiso 0.50 1 calc PR C42 C 0.5874(10) 0.2940(5) 0.0832(7) 0.075(5) Uani 0.50 1 d PG H42 H 0.6189 0.3251 0.1428 0.090 Uiso 0.50 1 calc PR C43 C 0.5425(9) 0.3277(5) -0.0143(7) 0.066(4) Uani 0.50 1 d PG H43 H 0.5437 0.3816 -0.0207 0.079 Uiso 0.50 1 calc PR C44 C 0.4959(10) 0.2817(5) -0.1023(7) 0.087(6) Uani 0.50 1 d PG H44 H 0.4655 0.3044 -0.1683 0.104 Uiso 0.50 1 calc PR C45 C 0.4942(9) 0.2020(5) -0.0929(7) 0.063(4) Uani 0.50 1 d PG H45 H 0.4626 0.1709 -0.1524 0.076 Uiso 0.50 1 calc PR C46 C 0.5391(10) 0.1684(5) 0.0047(8) 0.073(4) Uani 0.50 1 d PG H46 H 0.5379 0.1145 0.0111 0.087 Uiso 0.50 1 calc PR C61 C 0.5000 0.0784(3) 0.5000 0.0792(17) Uani 1 2 d S H61 H 0.5000 0.1326 0.5000 0.095 Uiso 1 2 calc SR C62 C 0.4571(9) 0.0402(2) 0.4090(3) 0.0764(12) Uani 1 1 d . H62 H 0.4274 0.0675 0.3462 0.092 Uiso 1 1 calc R 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 Cd1 0.0436(6) 0.1086(3) 0.02787(16) 0.000 0.0097(6) 0.000 C1 0.022(3) 0.0158(13) 0.0388(16) 0.000 0.013(3) 0.000 C2 0.025(4) 0.029(4) 0.052(6) 0.018(4) 0.017(4) 0.024(3) C3 0.059(6) 0.042(6) 0.029(5) -0.015(4) 0.026(5) 0.005(5) C4 0.037(4) 0.066(2) 0.0271(18) 0.000 -0.003(4) 0.000 C5 0.028(4) 0.040(6) 0.037(6) -0.006(5) 0.014(4) 0.005(4) C6 0.027(4) 0.019(4) 0.022(4) 0.015(3) 0.000(3) -0.005(3) C7 0.025(6) 0.021(5) 0.048(8) 0.003(5) 0.011(6) -0.008(4) C8 0.028(6) 0.027(6) 0.071(9) -0.013(6) 0.016(6) -0.003(5) C9 0.056(9) 0.041(8) 0.060(11) -0.026(8) 0.023(8) 0.003(7) C10 0.051(7) 0.127(13) 0.028(5) -0.007(6) 0.021(5) 0.036(7) C11 0.063(10) 0.070(12) 0.033(7) 0.006(7) 0.019(6) 0.010(8) C12 0.047(7) 0.036(6) 0.041(6) -0.018(5) 0.014(5) 0.018(5) C13 0.055(10) 0.039(8) 0.097(13) -0.032(7) 0.009(10) -0.009(8) C14 0.084(14) 0.106(15) 0.18(2) 0.029(13) 0.081(15) 0.021(10) C15 0.073(10) 0.126(14) 0.19(2) 0.115(14) 0.082(12) 0.043(10) C16 0.073(10) 0.024(6) 0.041(6) -0.006(5) 0.035(7) -0.014(5) C17 0.041(6) 0.075(13) 0.058(8) -0.008(7) 0.013(6) -0.032(6) C18 0.058(10) 0.082(12) 0.123(18) -0.004(11) 0.043(11) 0.025(9) C19 0.040(7) 0.041(6) 0.025(6) 0.004(5) 0.012(5) 0.019(5) C20 0.044(7) 0.039(7) 0.053(8) 0.003(6) 0.024(6) 0.008(6) C21 0.094(13) 0.040(8) 0.081(13) 0.021(9) 0.067(11) 0.020(8) C22 0.078(9) 0.038(6) 0.075(9) 0.039(6) 0.056(8) 0.028(5) C23 0.040(7) 0.041(8) 0.047(7) 0.024(7) 0.027(6) 0.030(6) C24 0.039(6) 0.045(6) 0.028(6) -0.010(5) 0.019(5) -0.007(5) C25 0.028(6) 0.034(7) 0.084(11) -0.008(7) 0.031(8) -0.004(5) C26 0.079(11) 0.124(14) 0.089(11) 0.069(10) 0.045(9) -0.014(8) C27 0.128(17) 0.053(8) 0.18(2) 0.001(9) 0.087(15) 0.001(9) C28 0.039(6) 0.059(12) 0.044(7) -0.003(6) 0.025(6) 0.012(5) C29 0.065(7) 0.024(6) 0.048(7) -0.012(5) 0.017(6) -0.021(5) C30 0.091(11) 0.040(10) 0.060(9) 0.002(6) 0.037(8) 0.010(6) C41 0.116(11) 0.063(8) 0.030(5) 0.003(5) 0.030(5) -0.031(7) C42 0.084(10) 0.098(11) 0.027(5) -0.030(6) 0.017(5) 0.017(9) C43 0.096(10) 0.034(5) 0.076(9) 0.013(5) 0.050(8) 0.040(6) C44 0.096(11) 0.078(11) 0.072(9) -0.011(7) 0.032(8) -0.049(8) C45 0.062(7) 0.035(6) 0.093(10) -0.006(6) 0.040(7) -0.009(5) C46 0.070(7) 0.087(8) 0.057(7) -0.024(7) 0.030(6) -0.018(6) C61 0.112(12) 0.047(2) 0.108(5) 0.000 0.077(11) 0.000 C62 0.097(8) 0.0725(19) 0.084(3) 0.0102(17) 0.064(7) 0.006(5) 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' Cd Cd -0.8075 1.2024 '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_3 C1 Cd1 Cd1 177.5(3) 5_666 C6 C1 C2 121.3(4) . C6 C1 Cd1 121.8(6) . C2 C1 Cd1 116.5(6) . C1 C2 C3 117.5(9) . C1 C2 C19 120.5(9) . C3 C2 C19 121.9(10) . C4 C3 C2 121.5(11) . C4 C3 H3 119.2 . C2 C3 H3 119.2 . C3 C4 C5 121.5(4) . C3 C4 H4 119.3 . C5 C4 H4 119.2 . C6 C5 C4 117.1(11) . C6 C5 H5 121.4 . C4 C5 H5 121.4 . C1 C6 C5 120.7(10) . C1 C6 C7 116.9(7) . C5 C6 C7 122.4(9) . C8 C7 C12 120.0 . C8 C7 C6 121.8(6) . C12 C7 C6 118.0(6) . C7 C8 C9 120.0 . C7 C8 C13 119.4(7) . C9 C8 C13 120.6(7) . C8 C9 C10 120.0 . C8 C9 H9 120.0 . C10 C9 H9 120.0 . C11 C10 C9 120.0 . C11 C10 H10 120.0 . C9 C10 H10 120.0 . C10 C11 C12 120.0 . C10 C11 H11 120.0 . C12 C11 H11 120.0 . C11 C12 C7 120.0 . C11 C12 C16 116.8(7) . C7 C12 C16 123.2(7) . C14 C13 C8 111.0(13) . C14 C13 C15 111.8(8) . C8 C13 C15 111.6(11) . C14 C13 H13 107.4 . C8 C13 H13 107.4 . C15 C13 H13 107.4 . C13 C14 H14A 109.5 . C13 C14 H14B 109.5 . H14A C14 H14B 109.5 . C13 C14 H14C 109.5 . H14A C14 H14C 109.5 . H14B C14 H14C 109.5 . C13 C15 H15A 109.5 . C13 C15 H15B 109.5 . H15A C15 H15B 109.5 . C13 C15 H15C 109.5 . H15A C15 H15C 109.5 . H15B C15 H15C 109.5 . C18 C16 C12 112.6(13) . C18 C16 C17 111.2(7) . C12 C16 C17 110.4(9) . C18 C16 H16 107.5 . C12 C16 H16 107.5 . C17 C16 H16 107.5 . C16 C17 H17A 109.5 . C16 C17 H17B 109.5 . H17A C17 H17B 109.5 . C16 C17 H17C 109.5 . H17A C17 H17C 109.5 . H17B C17 H17C 109.5 . C16 C18 H18A 109.5 . C16 C18 H18B 109.5 . H18A C18 H18B 109.5 . C16 C18 H18C 109.5 . H18A C18 H18C 109.5 . H18B C18 H18C 109.5 . C20 C19 C24 120.0 . C20 C19 C2 119.0(7) . C24 C19 C2 120.5(7) . C21 C20 C19 120.0 . C21 C20 C25 115.9(7) . C19 C20 C25 124.1(7) . C20 C21 C22 120.0 . C20 C21 H21 120.0 . C22 C21 H21 120.0 . C23 C22 C21 120.0 . C23 C22 H22 120.0 . C21 C22 H22 120.0 . C22 C23 C24 120.0 . C22 C23 H23 120.0 . C24 C23 H23 120.0 . C23 C24 C19 120.0 . C23 C24 C28 117.5(6) . C19 C24 C28 122.5(6) . C26 C25 C20 112.2(10) . C26 C25 C27 109.5(7) . C20 C25 C27 111.3(11) . C26 C25 H25 107.9 . C20 C25 H25 107.9 . C27 C25 H25 107.9 . C25 C26 H26A 109.5 . C25 C26 H26B 109.5 . H26A C26 H26B 109.5 . C25 C26 H26C 109.5 . H26A C26 H26C 109.5 . H26B C26 H26C 109.5 . C25 C27 H27A 109.5 . C25 C27 H27B 109.5 . H27A C27 H27B 109.5 . C25 C27 H27C 109.5 . H27A C27 H27C 109.5 . H27B C27 H27C 109.5 . C29 C28 C24 113.0(9) . C29 C28 C30 110.9(7) . C24 C28 C30 110.6(9) . C29 C28 H28 107.4 . C24 C28 H28 107.4 . C30 C28 H28 107.3 . C28 C29 H29A 109.5 . C28 C29 H29B 109.5 . H29A C29 H29B 109.5 . C28 C29 H29C 109.5 . H29A C29 H29C 109.5 . H29B C29 H29C 109.5 . C28 C30 H30A 109.5 . C28 C30 H30B 109.5 . H30A C30 H30B 109.5 . C28 C30 H30C 109.5 . H30A C30 H30C 109.5 . H30B C30 H30C 109.5 . C42 C41 C46 120.0 . C42 C41 H41 120.0 . C46 C41 H41 120.0 . C41 C42 C43 120.0 . C41 C42 H42 120.0 . C43 C42 H42 120.0 . C44 C43 C42 120.0 . C44 C43 H43 120.0 . C42 C43 H43 120.0 . C45 C44 C43 120.0 . C45 C44 H44 120.0 . C43 C44 H44 120.0 . C44 C45 C46 120.0 . C44 C45 H45 120.0 . C46 C45 H45 120.0 . C45 C46 C41 120.0 . C45 C46 H46 120.0 . C41 C46 H46 120.0 . C62 C61 H61 119.4 . C61 C62 H62 120.3 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 C1 2.138(3) . Cd1 Cd1 2.6256(5) 5_666 C1 C6 1.362(12) . C1 C2 1.397(14) . C2 C3 1.40(2) . C2 C19 1.550(10) . C3 C4 1.332(19) . C3 H3 0.9400 . C4 C5 1.419(18) . C4 H4 0.9400 . C5 C6 1.401(18) . C5 H5 0.9400 . C6 C7 1.459(12) . C7 C8 1.3900 . C7 C12 1.3900 . C8 C9 1.3900 . C8 C13 1.520(9) . C9 C10 1.3900 . C9 H9 0.9400 . C10 C11 1.3900 . C10 H10 0.9400 . C11 C12 1.3900 . C11 H11 0.9400 . C12 C16 1.523(7) . C13 C14 1.499(9) . C13 C15 1.521(9) . C13 H13 0.9900 . C14 H14A 0.9700 . C14 H14B 0.9700 . C14 H14C 0.9700 . C15 H15A 0.9700 . C15 H15B 0.9700 . C15 H15C 0.9700 . C16 C18 1.509(9) . C16 C17 1.527(8) . C16 H16 0.9900 . C17 H17A 0.9700 . C17 H17B 0.9700 . C17 H17C 0.9700 . C18 H18A 0.9700 . C18 H18B 0.9700 . C18 H18C 0.9700 . C19 C20 1.3900 . C19 C24 1.3900 . C20 C21 1.3900 . C20 C25 1.533(7) . C21 C22 1.3900 . C21 H21 0.9400 . C22 C23 1.3900 . C22 H22 0.9400 . C23 C24 1.3900 . C23 H23 0.9400 . C24 C28 1.518(8) . C25 C26 1.513(9) . C25 C27 1.538(8) . C25 H25 0.9900 . C26 H26A 0.9700 . C26 H26B 0.9700 . C26 H26C 0.9700 . C27 H27A 0.9700 . C27 H27B 0.9700 . C27 H27C 0.9700 . C28 C29 1.516(8) . C28 C30 1.524(8) . C28 H28 0.9900 . C29 H29A 0.9700 . C29 H29B 0.9700 . C29 H29C 0.9700 . C30 H30A 0.9700 . C30 H30B 0.9700 . C30 H30C 0.9700 . C41 C42 1.3900 . C41 C46 1.3900 . C41 H41 0.9400 . C42 C43 1.3900 . C42 H42 0.9400 . C43 C44 1.3900 . C43 H43 0.9400 . C44 C45 1.3900 . C44 H44 0.9400 . C45 C46 1.3900 . C45 H45 0.9400 . C46 H46 0.9400 . C61 C62 1.351(4) . C61 H61 0.9400 . C62 H62 0.9400 .