# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'M Hardie' _publ_contact_author_email M.J.HARDIE@LEEDS.AC.UK _publ_section_title ; Host-guest influence on metallo-supramolecular assemblies with a cyclotriveratrylene-type ligand ; loop_ _publ_author_name 'M Hardie' 'Christopher Carruthers' 'Julie Fisher' 'Lindsay P. Harding' # Attachment 'complex1.cif' data_c: _database_code_depnum_ccdc_archive 'CCDC 741014' _audit_creation_method SHELXL-97 _chemical_name_systematic ; diaceto{tris(4-pyridylmethylamino)cyclotriguaiacylene}cadmium(II) 1,2-dicarbadodecaborane(12) hydrate ; _chemical_name_common ; diaceto(tris(4- pyridylmethylamino)cyclotriguaiacylene)cadmium(ii) 1,2- dicarbadodecaborane(12) hydrate ; _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H64 B10 Cd N6 O9' _chemical_formula_weight 1089.55 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' B B 0.0013 0.0007 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.6188(18) _cell_length_b 14.3436(12) _cell_length_c 22.743(2) _cell_angle_alpha 90.00 _cell_angle_beta 113.048(5) _cell_angle_gamma 90.00 _cell_volume 5889.1(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 3808 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 19.51 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.229 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2256 _exptl_absorpt_coefficient_mu 0.424 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9588 _exptl_absorpt_correction_T_max 0.9916 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27182 _diffrn_reflns_av_R_equivalents 0.0741 _diffrn_reflns_av_sigmaI/netI 0.1280 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 22.50 _reflns_number_total 7681 _reflns_number_gt 3923 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XSeed (Barbour, 2001)' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1463P)^2^+23.3068P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7681 _refine_ls_number_parameters 666 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1700 _refine_ls_R_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.2898 _refine_ls_wR_factor_gt 0.2273 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.18235(5) 0.49177(6) 0.22284(4) 0.0443(4) Uani 1 1 d . . . O1 O 0.8920(4) 0.4727(6) 0.5828(4) 0.052(2) Uani 1 1 d . . . O2 O 0.4681(5) 0.2540(6) 0.3945(4) 0.059(2) Uani 1 1 d . . . O3 O 0.6600(5) 0.6051(5) 0.1810(5) 0.066(3) Uani 1 1 d . . . O4 O 0.2372(5) 0.3817(5) 0.3102(4) 0.050(2) Uani 1 1 d . . . O5 O 0.1180(5) 0.4109(7) 0.2783(5) 0.074(3) Uani 1 1 d . . . O6 O 0.0652(7) 0.5957(12) 0.1986(6) 0.152(7) Uani 1 1 d . . . O7 O 0.1219(6) 0.5918(6) 0.1344(5) 0.080(3) Uani 1 1 d . . . O8 O 0.0731(6) 0.5300(8) 0.0087(5) 0.099(3) Uiso 1 1 d . . . O9 O -0.0218(10) 0.3332(13) 0.2327(9) 0.082(6) Uiso 0.50 1 d P . . O10 O -0.0379(13) 0.6443(16) 0.2363(11) 0.110(8) Uiso 0.50 1 d P . . N1 N 0.9176(5) 0.5785(6) 0.4967(4) 0.042(2) Uani 1 1 d . . . H1 H 0.9143 0.6055 0.5302 0.051 Uiso 1 1 calc R . . N2 N 0.5716(6) 0.2048(7) 0.5069(5) 0.056(3) Uani 1 1 d . . . H2 H 0.5245 0.2101 0.5004 0.067 Uiso 1 1 calc R . . N3 N 0.5282(5) 0.5263(6) 0.1527(5) 0.048(3) Uani 1 1 d . . . H3 H 0.5313 0.5873 0.1504 0.058 Uiso 1 1 calc R . . N4 N 0.8653(6) 0.8635(6) 0.3482(5) 0.046(3) Uani 1 1 d . . . N5 N 0.7571(5) 0.3949(7) 0.6980(4) 0.041(2) Uani 1 1 d . . . N6 N 0.2853(5) 0.4920(6) 0.1876(5) 0.040(2) Uani 1 1 d . . . C1 C 0.8221(6) 0.3750(7) 0.3946(5) 0.035(3) Uani 1 1 d . . . C2 C 0.8571(6) 0.4626(7) 0.4134(6) 0.035(3) Uani 1 1 d . . . H2A H 0.8647 0.5006 0.3822 0.042 Uiso 1 1 calc R . . C3 C 0.8804(6) 0.4944(7) 0.4748(6) 0.035(3) Uani 1 1 d . . . C4 C 0.8657(6) 0.4383(8) 0.5204(6) 0.039(3) Uani 1 1 d . . . C5 C 0.8310(6) 0.3521(8) 0.5018(6) 0.042(3) Uani 1 1 d . . . H5 H 0.8222 0.3144 0.5325 0.050 Uiso 1 1 calc R . . C6 C 0.8084(6) 0.3189(7) 0.4376(5) 0.035(3) Uani 1 1 d . . . C7 C 0.7703(6) 0.2234(7) 0.4232(6) 0.043(3) Uani 1 1 d . . . H7A H 0.7771 0.1960 0.3859 0.052 Uiso 1 1 calc R . . H7B H 0.7951 0.1817 0.4602 0.052 Uiso 1 1 calc R . . C8 C 0.6876(7) 0.2265(7) 0.4092(6) 0.038(3) Uani 1 1 d . . . C9 C 0.6682(7) 0.2140(7) 0.4641(6) 0.045(3) Uani 1 1 d . . . H9 H 0.7055 0.2000 0.5048 0.054 Uiso 1 1 calc R . . C10 C 0.5929(7) 0.2226(7) 0.4565(7) 0.046(3) Uani 1 1 d . . . C11 C 0.5402(7) 0.2450(8) 0.3978(6) 0.042(3) Uani 1 1 d . . . C12 C 0.5591(6) 0.2543(7) 0.3444(6) 0.042(3) Uani 1 1 d . . . H12 H 0.5210 0.2677 0.3040 0.050 Uiso 1 1 calc R . . C13 C 0.6308(6) 0.2445(7) 0.3487(6) 0.039(3) Uani 1 1 d . . . C14 C 0.6461(7) 0.2477(7) 0.2868(6) 0.043(3) Uani 1 1 d . . . H14A H 0.6920 0.2120 0.2944 0.051 Uiso 1 1 calc R . . H14B H 0.6051 0.2152 0.2526 0.051 Uiso 1 1 calc R . . C15 C 0.6546(6) 0.3448(7) 0.2623(5) 0.032(3) Uani 1 1 d . . . C16 C 0.5898(7) 0.3901(7) 0.2209(6) 0.042(3) Uani 1 1 d . . . H16 H 0.5435 0.3600 0.2108 0.051 Uiso 1 1 calc R . . C17 C 0.5910(6) 0.4784(7) 0.1938(6) 0.038(3) Uani 1 1 d . . . C18 C 0.6618(7) 0.5195(7) 0.2103(6) 0.044(3) Uani 1 1 d . . . C19 C 0.7252(7) 0.4770(8) 0.2504(6) 0.046(3) Uani 1 1 d . . . H19 H 0.7715 0.5071 0.2601 0.055 Uiso 1 1 calc R . . C20 C 0.7233(7) 0.3883(7) 0.2780(5) 0.039(3) Uani 1 1 d . . . C21 C 0.7972(6) 0.3464(7) 0.3229(6) 0.045(3) Uani 1 1 d . . . H21A H 0.8362 0.3656 0.3080 0.054 Uiso 1 1 calc R . . H21B H 0.7934 0.2776 0.3199 0.054 Uiso 1 1 calc R . . C22 C 0.9618(7) 0.6230(8) 0.4659(6) 0.047(3) Uani 1 1 d . . . H22A H 0.9726 0.5761 0.4388 0.056 Uiso 1 1 calc R . . H22B H 1.0097 0.6421 0.4995 0.056 Uiso 1 1 calc R . . C23 C 0.9277(6) 0.7071(7) 0.4252(5) 0.035(3) Uani 1 1 d . . . C24 C 0.8521(7) 0.7147(8) 0.3920(6) 0.053(3) Uani 1 1 d . . . H24 H 0.8198 0.6671 0.3946 0.064 Uiso 1 1 calc R . . C25 C 0.8237(7) 0.7945(9) 0.3540(7) 0.061(4) Uani 1 1 d . . . H25 H 0.7716 0.7989 0.3312 0.074 Uiso 1 1 calc R . . C26 C 0.9388(7) 0.8548(9) 0.3805(6) 0.056(4) Uani 1 1 d . . . H26 H 0.9699 0.9035 0.3773 0.068 Uiso 1 1 calc R . . C27 C 0.9710(7) 0.7791(8) 0.4179(6) 0.048(3) Uani 1 1 d . . . H27 H 1.0234 0.7759 0.4389 0.058 Uiso 1 1 calc R . . C28 C 0.8819(8) 0.4143(10) 0.6293(6) 0.070(4) Uani 1 1 d . . . H28A H 0.8294 0.3982 0.6154 0.105 Uiso 1 1 calc R . . H28B H 0.8983 0.4473 0.6703 0.105 Uiso 1 1 calc R . . H28C H 0.9111 0.3572 0.6344 0.105 Uiso 1 1 calc R . . C29 C 0.6234(8) 0.1779(8) 0.5695(6) 0.058(4) Uani 1 1 d . . . H29A H 0.6566 0.1296 0.5642 0.069 Uiso 1 1 calc R . . H29B H 0.5953 0.1488 0.5925 0.069 Uiso 1 1 calc R . . C30 C 0.6721(7) 0.2563(9) 0.6120(6) 0.049(3) Uani 1 1 d . . . C31 C 0.6485(7) 0.3492(8) 0.6042(6) 0.044(3) Uani 1 1 d . . . H31 H 0.6042 0.3669 0.5697 0.053 Uiso 1 1 calc R . . C32 C 0.6909(8) 0.4144(8) 0.6476(6) 0.051(3) Uani 1 1 d . . . H32 H 0.6735 0.4769 0.6426 0.062 Uiso 1 1 calc R . . C33 C 0.7812(7) 0.3060(8) 0.7027(6) 0.048(3) Uani 1 1 d . . . H33 H 0.8277 0.2904 0.7353 0.057 Uiso 1 1 calc R . . C34 C 0.7401(8) 0.2363(8) 0.6612(6) 0.050(3) Uani 1 1 d . . . H34 H 0.7587 0.1743 0.6664 0.060 Uiso 1 1 calc R . . C35 C 0.4167(8) 0.3023(10) 0.3421(8) 0.083(5) Uani 1 1 d . . . H35A H 0.4392 0.3601 0.3353 0.124 Uiso 1 1 calc R . . H35B H 0.3727 0.3171 0.3507 0.124 Uiso 1 1 calc R . . H35C H 0.4024 0.2632 0.3038 0.124 Uiso 1 1 calc R . . C36 C 0.4589(6) 0.4828(8) 0.1140(6) 0.046(3) Uani 1 1 d . . . H36A H 0.4686 0.4163 0.1083 0.055 Uiso 1 1 calc R . . H36B H 0.4402 0.5122 0.0712 0.055 Uiso 1 1 calc R . . C37 C 0.3980(7) 0.4877(7) 0.1398(6) 0.046(3) Uani 1 1 d . . . C38 C 0.3227(6) 0.4836(7) 0.0984(6) 0.042(3) Uani 1 1 d . . . H38 H 0.3088 0.4797 0.0535 0.051 Uiso 1 1 calc R . . C39 C 0.2691(7) 0.4854(8) 0.1239(7) 0.054(3) Uani 1 1 d . . . H39 H 0.2185 0.4819 0.0954 0.064 Uiso 1 1 calc R . . C40 C 0.3552(6) 0.4979(8) 0.2250(5) 0.045(3) Uani 1 1 d . . . H40 H 0.3674 0.5039 0.2695 0.054 Uiso 1 1 calc R . . C41 C 0.4123(6) 0.4960(8) 0.2050(6) 0.049(3) Uani 1 1 d . . . H41 H 0.4619 0.5002 0.2354 0.059 Uiso 1 1 calc R . . C42 C 0.7310(8) 0.6426(10) 0.1887(8) 0.091(6) Uani 1 1 d . . . H42A H 0.7565 0.6655 0.2325 0.136 Uiso 1 1 calc R . . H42B H 0.7240 0.6941 0.1586 0.136 Uiso 1 1 calc R . . H42C H 0.7608 0.5937 0.1802 0.136 Uiso 1 1 calc R . . C43 C 0.1761(9) 0.3689(8) 0.3146(6) 0.051(3) Uani 1 1 d . . . C44 C 0.1709(8) 0.3046(9) 0.3647(6) 0.068(4) Uani 1 1 d . . . H44A H 0.1475 0.2460 0.3447 0.102 Uiso 1 1 calc R . . H44B H 0.1412 0.3340 0.3856 0.102 Uiso 1 1 calc R . . H44C H 0.2207 0.2917 0.3966 0.102 Uiso 1 1 calc R . . C45 C 0.0709(9) 0.6221(11) 0.1489(8) 0.074(5) Uani 1 1 d . . . C46 C 0.0147(8) 0.6901(11) 0.1014(7) 0.087(5) Uani 1 1 d . . . H46A H -0.0291 0.6554 0.0737 0.130 Uiso 1 1 calc R . . H46B H 0.0377 0.7206 0.0752 0.130 Uiso 1 1 calc R . . H46C H 0.0000 0.7374 0.1253 0.130 Uiso 1 1 calc R . . C47 C 0.6856(7) 0.5343(9) 0.4357(6) 0.062(4) Uani 1 1 d . . . H47 H 0.7331 0.4849 0.4455 0.074 Uiso 1 1 calc R . . C48 C 0.6051(7) 0.5220(8) 0.3709(6) 0.058(4) Uani 1 1 d . . . H48 H 0.5954 0.4641 0.3355 0.069 Uiso 1 1 calc R . . B1 B 0.6676(8) 0.6115(10) 0.3728(7) 0.053(4) Uani 1 1 d . . . H1A H 0.6997 0.6153 0.3416 0.063 Uiso 1 1 calc R . . B2 B 0.7064(8) 0.6463(11) 0.4553(7) 0.058(4) Uani 1 1 d . . . H2B H 0.7641 0.6744 0.4783 0.070 Uiso 1 1 calc R . . B3 B 0.6693(9) 0.5750(11) 0.4977(8) 0.059(4) Uani 1 1 d . . . H3A H 0.7024 0.5564 0.5488 0.070 Uiso 1 1 calc R . . B4 B 0.6087(9) 0.4938(10) 0.4439(7) 0.058(4) Uani 1 1 d . . . H4 H 0.6029 0.4208 0.4587 0.070 Uiso 1 1 calc R . . B5 B 0.5715(8) 0.5927(9) 0.4686(8) 0.055(4) Uani 1 1 d . . . H5A H 0.5400 0.5866 0.5002 0.066 Uiso 1 1 calc R . . B6 B 0.5332(8) 0.5568(10) 0.3876(7) 0.053(4) Uani 1 1 d . . . H6 H 0.4764 0.5259 0.3659 0.064 Uiso 1 1 calc R . . B7 B 0.5679(8) 0.6303(9) 0.3423(7) 0.050(4) Uani 1 1 d . . . H7 H 0.5349 0.6471 0.2908 0.060 Uiso 1 1 calc R . . B8 B 0.6292(9) 0.7128(10) 0.3955(8) 0.066(5) Uani 1 1 d . . . H8 H 0.6358 0.7847 0.3793 0.079 Uiso 1 1 calc R . . B9 B 0.6327(9) 0.6883(9) 0.4738(8) 0.056(4) Uani 1 1 d . . . H9A H 0.6418 0.7459 0.5093 0.067 Uiso 1 1 calc R . . B10 B 0.5478(9) 0.6779(10) 0.4048(8) 0.059(5) Uani 1 1 d . . . H10 H 0.5007 0.7278 0.3949 0.071 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 0.0432(6) 0.0363(6) 0.0510(6) -0.0023(5) 0.0157(4) 0.0018(5) O1 0.055(5) 0.057(6) 0.043(5) 0.002(4) 0.020(5) 0.004(4) O2 0.050(6) 0.071(6) 0.052(6) -0.016(5) 0.015(5) -0.018(5) O3 0.060(6) 0.034(5) 0.114(8) 0.019(5) 0.043(6) -0.007(4) O4 0.047(6) 0.035(5) 0.059(6) 0.000(4) 0.012(5) 0.002(4) O5 0.057(6) 0.079(7) 0.082(7) 0.004(6) 0.022(6) 0.021(6) O6 0.105(10) 0.253(19) 0.095(10) 0.064(12) 0.036(9) -0.024(11) O7 0.068(7) 0.045(6) 0.102(9) 0.020(5) 0.008(7) 0.002(5) N1 0.038(6) 0.037(6) 0.051(7) -0.004(5) 0.015(5) 0.006(5) N2 0.057(7) 0.069(8) 0.052(7) -0.004(6) 0.031(7) -0.019(6) N3 0.044(7) 0.020(5) 0.078(8) -0.003(5) 0.021(6) -0.002(5) N4 0.046(7) 0.034(6) 0.054(7) 0.010(5) 0.016(6) -0.003(5) N5 0.043(7) 0.047(7) 0.038(6) 0.000(5) 0.023(6) -0.004(5) N6 0.043(6) 0.029(5) 0.043(6) -0.007(5) 0.011(5) 0.002(5) C1 0.033(7) 0.025(6) 0.049(8) 0.008(6) 0.019(6) 0.015(5) C2 0.035(7) 0.030(7) 0.043(8) 0.002(6) 0.018(6) 0.003(5) C3 0.028(6) 0.015(6) 0.057(8) 0.009(6) 0.013(6) 0.010(5) C4 0.035(7) 0.034(7) 0.047(8) 0.005(6) 0.016(6) 0.018(6) C5 0.037(7) 0.036(7) 0.057(9) 0.020(6) 0.024(6) 0.021(6) C6 0.037(7) 0.035(7) 0.036(7) -0.003(6) 0.016(6) 0.008(6) C7 0.047(8) 0.033(7) 0.047(8) 0.009(6) 0.015(6) 0.012(6) C8 0.058(8) 0.010(5) 0.058(9) 0.002(5) 0.034(7) 0.002(6) C9 0.065(9) 0.025(6) 0.049(8) 0.001(6) 0.027(7) -0.001(6) C10 0.057(9) 0.024(7) 0.068(10) -0.009(6) 0.036(8) -0.014(6) C11 0.042(8) 0.041(7) 0.038(8) -0.015(6) 0.012(7) -0.012(6) C12 0.038(8) 0.029(7) 0.052(9) -0.013(6) 0.010(6) -0.007(6) C13 0.042(8) 0.020(6) 0.051(9) -0.004(5) 0.013(7) 0.000(6) C14 0.059(8) 0.030(7) 0.049(8) -0.010(6) 0.033(7) -0.008(6) C15 0.033(7) 0.027(6) 0.039(7) -0.008(5) 0.015(6) 0.002(6) C16 0.054(8) 0.022(6) 0.058(8) -0.011(6) 0.029(7) -0.007(6) C17 0.041(8) 0.025(7) 0.056(8) -0.008(6) 0.029(7) -0.006(6) C18 0.061(9) 0.022(7) 0.048(8) 0.003(6) 0.020(7) 0.002(6) C19 0.047(8) 0.042(8) 0.056(8) -0.007(6) 0.026(7) -0.004(6) C20 0.058(9) 0.023(6) 0.046(8) 0.006(6) 0.030(7) 0.016(6) C21 0.045(8) 0.026(6) 0.076(10) -0.001(6) 0.036(7) -0.003(6) C22 0.052(8) 0.039(7) 0.047(8) -0.005(6) 0.017(7) -0.002(7) C23 0.035(7) 0.029(6) 0.033(7) -0.003(5) 0.003(6) 0.002(6) C24 0.035(8) 0.043(8) 0.078(10) 0.007(7) 0.019(7) 0.005(6) C25 0.046(8) 0.045(8) 0.079(11) 0.002(8) 0.010(8) 0.007(7) C26 0.036(9) 0.049(9) 0.071(10) 0.012(7) 0.007(7) -0.004(7) C27 0.035(7) 0.031(7) 0.075(10) 0.005(7) 0.017(7) 0.009(6) C28 0.092(11) 0.083(11) 0.039(9) -0.001(8) 0.031(8) -0.010(9) C29 0.078(10) 0.044(8) 0.065(10) -0.016(7) 0.043(9) -0.018(7) C30 0.060(9) 0.054(9) 0.044(8) -0.003(7) 0.033(8) -0.009(7) C31 0.044(8) 0.034(7) 0.058(9) -0.004(6) 0.024(7) -0.001(6) C32 0.063(10) 0.037(8) 0.064(10) 0.004(7) 0.036(8) 0.002(7) C33 0.065(9) 0.034(8) 0.053(9) 0.001(6) 0.032(7) 0.003(7) C34 0.078(10) 0.034(7) 0.046(9) 0.012(7) 0.034(8) 0.006(7) C35 0.067(11) 0.052(9) 0.134(16) -0.006(10) 0.044(11) -0.002(8) C36 0.053(8) 0.039(7) 0.055(8) 0.000(6) 0.031(7) 0.011(6) C37 0.049(8) 0.020(6) 0.064(9) -0.007(6) 0.017(7) -0.002(6) C38 0.046(8) 0.039(7) 0.043(7) 0.005(6) 0.019(7) 0.008(6) C39 0.037(7) 0.040(8) 0.072(10) 0.005(7) 0.009(7) 0.011(6) C40 0.039(8) 0.060(8) 0.029(7) -0.019(6) 0.005(6) -0.004(7) C41 0.041(7) 0.061(8) 0.041(8) -0.017(7) 0.010(6) 0.009(7) C42 0.061(10) 0.064(10) 0.151(16) 0.047(10) 0.047(11) 0.009(9) C43 0.068(11) 0.035(8) 0.056(9) -0.015(7) 0.029(9) -0.006(8) C44 0.091(11) 0.045(8) 0.062(10) -0.008(7) 0.025(9) -0.014(8) C45 0.062(11) 0.069(11) 0.080(13) -0.010(10) 0.016(10) -0.020(9) C46 0.061(10) 0.088(12) 0.092(13) 0.026(10) 0.010(9) 0.027(9) C47 0.039(8) 0.065(9) 0.064(10) -0.017(7) 0.000(7) 0.017(7) C48 0.064(9) 0.026(7) 0.067(9) -0.013(6) 0.010(7) 0.010(6) B1 0.038(9) 0.059(10) 0.060(11) -0.022(8) 0.019(8) -0.004(8) B2 0.043(9) 0.070(11) 0.057(11) -0.023(9) 0.015(8) -0.014(8) B3 0.061(11) 0.057(10) 0.049(10) -0.018(8) 0.012(9) -0.007(9) B4 0.083(12) 0.039(9) 0.042(9) 0.012(8) 0.012(8) -0.003(9) B5 0.058(10) 0.038(9) 0.069(11) 0.001(8) 0.025(9) -0.003(8) B6 0.041(9) 0.040(9) 0.069(12) 0.014(8) 0.010(8) 0.002(7) B7 0.041(9) 0.035(8) 0.060(10) 0.022(7) 0.005(8) 0.007(7) B8 0.085(13) 0.031(8) 0.101(14) -0.019(9) 0.057(12) -0.031(9) B9 0.073(11) 0.030(8) 0.083(12) -0.020(8) 0.050(10) -0.014(8) B10 0.065(11) 0.034(9) 0.088(13) 0.008(8) 0.041(10) 0.008(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Cd1 N5 2.371(9) 3_666 ? Cd1 O7 2.375(9) . ? Cd1 N4 2.385(9) 2_645 ? Cd1 O5 2.404(10) . ? Cd1 O4 2.434(8) . ? Cd1 N6 2.447(9) . ? Cd1 O6 2.611(15) . ? O1 C4 1.395(13) . ? O1 C28 1.424(13) . ? O2 C11 1.394(13) . ? O2 C35 1.404(16) . ? O3 C18 1.391(12) . ? O3 C42 1.437(14) . ? O4 C43 1.255(15) . ? O5 C43 1.268(15) . ? O6 C45 1.238(18) . ? O7 C45 1.247(17) . ? N1 C3 1.396(13) . ? N1 C22 1.458(13) . ? N1 H1 0.8800 . ? N2 C10 1.389(14) . ? N2 C29 1.440(15) . ? N2 H2 0.8800 . ? N3 C17 1.400(14) . ? N3 C36 1.441(14) . ? N3 H3 0.8800 . ? N4 C25 1.323(15) . ? N4 C26 1.342(14) . ? N4 Cd1 2.385(9) 2_655 ? N5 C33 1.350(13) . ? N5 C32 1.383(14) . ? N5 Cd1 2.371(9) 3_666 ? N6 C40 1.303(13) . ? N6 C39 1.361(15) . ? C1 C6 1.372(14) . ? C1 C2 1.416(14) . ? C1 C21 1.563(15) . ? C2 C3 1.368(14) . ? C2 H2A 0.9500 . ? C3 C4 1.429(15) . ? C4 C5 1.396(15) . ? C5 C6 1.430(15) . ? C5 H5 0.9500 . ? C6 C7 1.533(15) . ? C7 C8 1.528(15) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C13 1.416(15) . ? C8 C9 1.451(15) . ? C9 C10 1.425(16) . ? C9 H9 0.9500 . ? C10 C11 1.369(16) . ? C11 C12 1.407(15) . ? C12 C13 1.379(15) . ? C12 H12 0.9500 . ? C13 C14 1.550(15) . ? C14 C15 1.534(14) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C20 1.399(15) . ? C15 C16 1.410(15) . ? C16 C17 1.413(14) . ? C16 H16 0.9500 . ? C17 C18 1.418(16) . ? C18 C19 1.365(17) . ? C19 C20 1.425(15) . ? C19 H19 0.9500 . ? C20 C21 1.533(15) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.507(15) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.380(15) . ? C23 C27 1.389(15) . ? C24 C25 1.410(16) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.372(15) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.545(16) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C34 1.394(16) . ? C30 C31 1.399(16) . ? C31 C32 1.378(16) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C34 1.395(16) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.525(15) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C41 1.402(16) . ? C37 C38 1.409(16) . ? C38 C39 1.385(16) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.364(15) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.502(17) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.55(2) . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 B3 1.668(19) . ? C47 B2 1.68(2) . ? C47 B4 1.69(2) . ? C47 C48 1.697(17) . ? C47 B1 1.73(2) . ? C47 H47 1.1200 . ? C48 B6 1.674(19) . ? C48 B4 1.684(19) . ? C48 B7 1.731(17) . ? C48 B1 1.764(19) . ? C48 H48 1.1200 . ? B1 B2 1.80(2) . ? B1 B8 1.80(2) . ? B1 B7 1.821(19) . ? B1 H1A 1.1200 . ? B2 B3 1.75(2) . ? B2 B9 1.76(2) . ? B2 B8 1.85(2) . ? B2 H2B 1.1200 . ? B3 B4 1.77(2) . ? B3 B9 1.77(2) . ? B3 B5 1.79(2) . ? B3 H3A 1.1200 . ? B4 B6 1.78(2) . ? B4 B5 1.78(2) . ? B4 H4 1.1200 . ? B5 B6 1.77(2) . ? B5 B9 1.80(2) . ? B5 B10 1.81(2) . ? B5 H5A 1.1200 . ? B6 B10 1.78(2) . ? B6 B7 1.79(2) . ? B6 H6 1.1200 . ? B7 B10 1.76(2) . ? B7 B8 1.78(2) . ? B7 H7 1.1200 . ? B8 B10 1.76(2) . ? B8 B9 1.79(2) . ? B8 H8 1.1200 . ? B9 B10 1.79(2) . ? B9 H9A 1.1200 . ? B10 H10 1.1200 . ? 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 N5 Cd1 O7 99.4(3) 3_666 . ? N5 Cd1 N4 172.1(3) 3_666 2_645 ? O7 Cd1 N4 87.6(3) . 2_645 ? N5 Cd1 O5 98.2(3) 3_666 . ? O7 Cd1 O5 123.0(4) . . ? N4 Cd1 O5 80.5(3) 2_645 . ? N5 Cd1 O4 84.0(3) 3_666 . ? O7 Cd1 O4 176.0(3) . . ? N4 Cd1 O4 89.1(3) 2_645 . ? O5 Cd1 O4 54.1(3) . . ? N5 Cd1 N6 90.8(3) 3_666 . ? O7 Cd1 N6 85.7(4) . . ? N4 Cd1 N6 86.2(3) 2_645 . ? O5 Cd1 N6 147.4(3) . . ? O4 Cd1 N6 96.3(3) . . ? N5 Cd1 O6 84.7(4) 3_666 . ? O7 Cd1 O6 50.9(4) . . ? N4 Cd1 O6 102.6(4) 2_645 . ? O5 Cd1 O6 77.7(4) . . ? O4 Cd1 O6 127.9(4) . . ? N6 Cd1 O6 134.5(4) . . ? C4 O1 C28 116.3(9) . . ? C11 O2 C35 117.9(10) . . ? C18 O3 C42 115.5(10) . . ? C43 O4 Cd1 91.6(8) . . ? C43 O5 Cd1 92.7(8) . . ? C45 O6 Cd1 88.9(12) . . ? C45 O7 Cd1 100.0(11) . . ? C3 N1 C22 122.3(9) . . ? C3 N1 H1 118.9 . . ? C22 N1 H1 118.9 . . ? C10 N2 C29 122.7(11) . . ? C10 N2 H2 118.6 . . ? C29 N2 H2 118.6 . . ? C17 N3 C36 124.6(9) . . ? C17 N3 H3 117.7 . . ? C36 N3 H3 117.7 . . ? C25 N4 C26 116.7(10) . . ? C25 N4 Cd1 123.4(8) . 2_655 ? C26 N4 Cd1 119.6(8) . 2_655 ? C33 N5 C32 116.3(10) . . ? C33 N5 Cd1 122.2(8) . 3_666 ? C32 N5 Cd1 121.3(8) . 3_666 ? C40 N6 C39 116.5(10) . . ? C40 N6 Cd1 125.5(8) . . ? C39 N6 Cd1 118.0(7) . . ? C6 C1 C2 120.9(11) . . ? C6 C1 C21 121.5(10) . . ? C2 C1 C21 117.6(9) . . ? C3 C2 C1 122.1(10) . . ? C3 C2 H2A 118.9 . . ? C1 C2 H2A 118.9 . . ? C2 C3 N1 124.8(10) . . ? C2 C3 C4 118.2(10) . . ? N1 C3 C4 117.0(10) . . ? O1 C4 C5 124.4(11) . . ? O1 C4 C3 116.0(10) . . ? C5 C4 C3 119.5(11) . . ? C4 C5 C6 121.7(11) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C1 C6 C5 117.6(10) . . ? C1 C6 C7 125.9(10) . . ? C5 C6 C7 116.6(10) . . ? C8 C7 C6 114.0(9) . . ? C8 C7 H7A 108.8 . . ? C6 C7 H7A 108.8 . . ? C8 C7 H7B 108.8 . . ? C6 C7 H7B 108.8 . . ? H7A C7 H7B 107.6 . . ? C13 C8 C9 119.2(11) . . ? C13 C8 C7 125.1(10) . . ? C9 C8 C7 115.7(11) . . ? C10 C9 C8 119.7(11) . . ? C10 C9 H9 120.2 . . ? C8 C9 H9 120.2 . . ? C11 C10 N2 119.6(11) . . ? C11 C10 C9 119.2(11) . . ? N2 C10 C9 121.2(12) . . ? C10 C11 O2 115.9(11) . . ? C10 C11 C12 120.8(11) . . ? O2 C11 C12 123.3(11) . . ? C13 C12 C11 122.3(12) . . ? C13 C12 H12 118.8 . . ? C11 C12 H12 118.8 . . ? C12 C13 C8 118.7(11) . . ? C12 C13 C14 119.3(11) . . ? C8 C13 C14 122.0(10) . . ? C15 C14 C13 116.4(8) . . ? C15 C14 H14A 108.2 . . ? C13 C14 H14A 108.2 . . ? C15 C14 H14B 108.2 . . ? C13 C14 H14B 108.2 . . ? H14A C14 H14B 107.4 . . ? C20 C15 C16 119.5(10) . . ? C20 C15 C14 122.9(10) . . ? C16 C15 C14 117.6(10) . . ? C15 C16 C17 122.7(11) . . ? C15 C16 H16 118.7 . . ? C17 C16 H16 118.7 . . ? N3 C17 C16 124.9(10) . . ? N3 C17 C18 119.1(9) . . ? C16 C17 C18 116.0(11) . . ? C19 C18 O3 124.0(11) . . ? C19 C18 C17 122.2(10) . . ? O3 C18 C17 113.8(11) . . ? C18 C19 C20 121.3(11) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.4 . . ? C15 C20 C19 118.3(11) . . ? C15 C20 C21 124.1(9) . . ? C19 C20 C21 117.6(11) . . ? C20 C21 C1 114.8(9) . . ? C20 C21 H21A 108.6 . . ? C1 C21 H21A 108.6 . . ? C20 C21 H21B 108.6 . . ? C1 C21 H21B 108.6 . . ? H21A C21 H21B 107.5 . . ? N1 C22 C23 116.1(9) . . ? N1 C22 H22A 108.3 . . ? C23 C22 H22A 108.3 . . ? N1 C22 H22B 108.3 . . ? C23 C22 H22B 108.3 . . ? H22A C22 H22B 107.4 . . ? C24 C23 C27 116.9(11) . . ? C24 C23 C22 121.6(10) . . ? C27 C23 C22 121.5(10) . . ? C23 C24 C25 118.9(12) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? N4 C25 C24 123.8(12) . . ? N4 C25 H25 118.1 . . ? C24 C25 H25 118.1 . . ? N4 C26 C27 123.3(11) . . ? N4 C26 H26 118.4 . . ? C27 C26 H26 118.4 . . ? C26 C27 C23 120.5(11) . . ? C26 C27 H27 119.8 . . ? C23 C27 H27 119.8 . . ? O1 C28 H28A 109.5 . . ? O1 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? O1 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N2 C29 C30 116.6(11) . . ? N2 C29 H29A 108.1 . . ? C30 C29 H29A 108.1 . . ? N2 C29 H29B 108.1 . . ? C30 C29 H29B 108.1 . . ? H29A C29 H29B 107.3 . . ? C34 C30 C31 117.6(11) . . ? C34 C30 C29 121.0(12) . . ? C31 C30 C29 121.4(12) . . ? C32 C31 C30 118.6(12) . . ? C32 C31 H31 120.7 . . ? C30 C31 H31 120.7 . . ? C31 C32 N5 124.3(11) . . ? C31 C32 H32 117.8 . . ? N5 C32 H32 117.8 . . ? N5 C33 C34 122.2(12) . . ? N5 C33 H33 118.9 . . ? C34 C33 H33 118.9 . . ? C33 C34 C30 120.9(11) . . ? C33 C34 H34 119.6 . . ? C30 C34 H34 119.6 . . ? O2 C35 H35A 109.5 . . ? O2 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? O2 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? N3 C36 C37 116.0(10) . . ? N3 C36 H36A 108.3 . . ? C37 C36 H36A 108.3 . . ? N3 C36 H36B 108.3 . . ? C37 C36 H36B 108.3 . . ? H36A C36 H36B 107.4 . . ? C41 C37 C38 115.6(11) . . ? C41 C37 C36 123.3(11) . . ? C38 C37 C36 121.1(11) . . ? C39 C38 C37 119.4(11) . . ? C39 C38 H38 120.3 . . ? C37 C38 H38 120.3 . . ? N6 C39 C38 123.2(11) . . ? N6 C39 H39 118.4 . . ? C38 C39 H39 118.4 . . ? N6 C40 C41 125.0(11) . . ? N6 C40 H40 117.5 . . ? C41 C40 H40 117.5 . . ? C40 C41 C37 120.3(11) . . ? C40 C41 H41 119.8 . . ? C37 C41 H41 119.8 . . ? O3 C42 H42A 109.5 . . ? O3 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? O3 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O4 C43 O5 121.5(12) . . ? O4 C43 C44 120.1(14) . . ? O5 C43 C44 118.4(13) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? O6 C45 O7 120.1(18) . . ? O6 C45 C46 122.4(17) . . ? O7 C45 C46 117.5(16) . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? B3 C47 B2 63.0(9) . . ? B3 C47 B4 63.4(9) . . ? B2 C47 B4 115.6(10) . . ? B3 C47 C48 110.4(10) . . ? B2 C47 C48 112.2(10) . . ? B4 C47 C48 59.6(8) . . ? B3 C47 B1 115.4(10) . . ? B2 C47 B1 63.7(9) . . ? B4 C47 B1 114.0(10) . . ? C48 C47 B1 61.9(8) . . ? B3 C47 H47 118.2 . . ? B2 C47 H47 117.2 . . ? B4 C47 H47 117.9 . . ? C48 C47 H47 121.7 . . ? B1 C47 H47 117.0 . . ? B6 C48 B4 64.0(9) . . ? B6 C48 C47 110.6(10) . . ? B4 C48 C47 60.1(8) . . ? B6 C48 B7 63.2(8) . . ? B4 C48 B7 115.8(10) . . ? C47 C48 B7 110.2(9) . . ? B6 C48 B1 114.6(9) . . ? B4 C48 B1 112.9(10) . . ? C47 C48 B1 60.1(8) . . ? B7 C48 B1 62.8(8) . . ? B6 C48 H48 117.7 . . ? B4 C48 H48 117.5 . . ? C47 C48 H48 122.6 . . ? B7 C48 H48 117.9 . . ? B1 C48 H48 118.5 . . ? C47 B1 C48 58.0(8) . . ? C47 B1 B2 56.6(8) . . ? C48 B1 B2 103.5(11) . . ? C47 B1 B8 104.6(10) . . ? C48 B1 B8 103.3(9) . . ? B2 B1 B8 62.0(9) . . ? C47 B1 B7 104.6(10) . . ? C48 B1 B7 57.7(7) . . ? B2 B1 B7 108.0(10) . . ? B8 B1 B7 58.9(8) . . ? C47 B1 H1A 124.8 . . ? C48 B1 H1A 125.4 . . ? B2 B1 H1A 122.3 . . ? B8 B1 H1A 123.0 . . ? B7 B1 H1A 122.6 . . ? C47 B2 B3 58.3(8) . . ? C47 B2 B9 104.8(10) . . ? B3 B2 B9 60.8(8) . . ? C47 B2 B1 59.7(8) . . ? B3 B2 B1 108.4(11) . . ? B9 B2 B1 107.0(11) . . ? C47 B2 B8 104.7(10) . . ? B3 B2 B8 108.0(10) . . ? B9 B2 B8 59.2(8) . . ? B1 B2 B8 59.1(8) . . ? C47 B2 H2B 124.4 . . ? B3 B2 H2B 121.1 . . ? B9 B2 H2B 122.7 . . ? B1 B2 H2B 121.6 . . ? B8 B2 H2B 122.9 . . ? C47 B3 B2 58.7(8) . . ? C47 B3 B4 59.0(8) . . ? B2 B3 B4 108.5(11) . . ? C47 B3 B9 104.5(11) . . ? B2 B3 B9 60.0(9) . . ? B4 B3 B9 108.0(11) . . ? C47 B3 B5 105.7(11) . . ? B2 B3 B5 109.3(11) . . ? B4 B3 B5 60.2(9) . . ? B9 B3 B5 60.6(8) . . ? C47 B3 H3A 124.6 . . ? B2 B3 H3A 121.0 . . ? B4 B3 H3A 121.3 . . ? B9 B3 H3A 122.5 . . ? B5 B3 H3A 121.4 . . ? C48 B4 C47 60.3(8) . . ? C48 B4 B3 106.3(11) . . ? C47 B4 B3 57.6(8) . . ? C48 B4 B6 57.7(8) . . ? C47 B4 B6 105.9(10) . . ? B3 B4 B6 108.0(11) . . ? C48 B4 B5 104.7(10) . . ? C47 B4 B5 104.8(10) . . ? B3 B4 B5 60.4(9) . . ? B6 B4 B5 59.6(9) . . ? C48 B4 H4 123.3 . . ? C47 B4 H4 123.6 . . ? B3 B4 H4 122.0 . . ? B6 B4 H4 122.5 . . ? B5 B4 H4 123.2 . . ? B6 B5 B4 60.1(8) . . ? B6 B5 B3 107.5(11) . . ? B4 B5 B3 59.3(8) . . ? B6 B5 B9 106.9(11) . . ? B4 B5 B9 106.4(11) . . ? B3 B5 B9 59.4(8) . . ? B6 B5 B10 59.5(8) . . ? B4 B5 B10 107.1(11) . . ? B3 B5 B10 107.1(11) . . ? B9 B5 B10 59.6(9) . . ? B6 B5 H5A 122.0 . . ? B4 B5 H5A 122.4 . . ? B3 B5 H5A 122.2 . . ? B9 B5 H5A 122.7 . . ? B10 B5 H5A 122.3 . . ? C48 B6 B5 105.8(10) . . ? C48 B6 B10 105.3(10) . . ? B5 B6 B10 61.4(9) . . ? C48 B6 B4 58.3(8) . . ? B5 B6 B4 60.3(8) . . ? B10 B6 B4 108.7(11) . . ? C48 B6 B7 59.9(8) . . ? B5 B6 B7 109.1(11) . . ? B10 B6 B7 59.1(8) . . ? B4 B6 B7 108.5(10) . . ? C48 B6 H6 124.2 . . ? B5 B6 H6 121.2 . . ? B10 B6 H6 122.1 . . ? B4 B6 H6 121.4 . . ? B7 B6 H6 121.1 . . ? C48 B7 B10 103.9(10) . . ? C48 B7 B8 105.5(10) . . ? B10 B7 B8 59.8(9) . . ? C48 B7 B6 56.8(7) . . ? B10 B7 B6 60.2(8) . . ? B8 B7 B6 107.9(11) . . ? C48 B7 B1 59.5(8) . . ? B10 B7 B1 107.3(11) . . ? B8 B7 B1 60.0(8) . . ? B6 B7 B1 106.7(10) . . ? C48 B7 H7 124.9 . . ? B10 B7 H7 122.8 . . ? B8 B7 H7 121.9 . . ? B6 B7 H7 122.4 . . ? B1 B7 H7 121.7 . . ? B10 B8 B7 59.4(8) . . ? B10 B8 B9 60.6(9) . . ? B7 B8 B9 107.4(10) . . ? B10 B8 B1 107.8(10) . . ? B7 B8 B1 61.1(8) . . ? B9 B8 B1 105.7(11) . . ? B10 B8 B2 106.5(11) . . ? B7 B8 B2 107.3(10) . . ? B9 B8 B2 57.8(9) . . ? B1 B8 B2 58.9(8) . . ? B10 B8 H8 121.8 . . ? B7 B8 H8 121.5 . . ? B9 B8 H8 122.9 . . ? B1 B8 H8 122.2 . . ? B2 B8 H8 123.3 . . ? B2 B9 B3 59.2(9) . . ? B2 B9 B8 63.0(9) . . ? B3 B9 B8 109.7(10) . . ? B2 B9 B10 109.4(11) . . ? B3 B9 B10 108.5(10) . . ? B8 B9 B10 59.0(9) . . ? B2 B9 B5 108.2(10) . . ? B3 B9 B5 60.1(8) . . ? B8 B9 B5 108.6(11) . . ? B10 B9 B5 60.6(8) . . ? B2 B9 H9A 120.7 . . ? B3 B9 H9A 121.6 . . ? B8 B9 H9A 120.5 . . ? B10 B9 H9A 121.6 . . ? B5 B9 H9A 121.6 . . ? B7 B10 B8 60.8(8) . . ? B7 B10 B6 60.7(8) . . ? B8 B10 B6 109.0(10) . . ? B7 B10 B9 108.3(11) . . ? B8 B10 B9 60.4(9) . . ? B6 B10 B9 106.8(10) . . ? B7 B10 B5 108.5(10) . . ? B8 B10 B5 109.1(11) . . ? B6 B10 B5 59.1(8) . . ? B9 B10 B5 59.8(8) . . ? B7 B10 H10 121.0 . . ? B8 B10 H10 120.6 . . ? B6 B10 H10 122.1 . . ? B9 B10 H10 122.2 . . ? B5 B10 H10 121.7 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.745 _refine_diff_density_min -0.645 _refine_diff_density_rms 0.126