# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_BisporPhe _database_code_depnum_ccdc_archive 'CCDC 896637' #TrackingRef '17439_web_deposit_cif_file_0_ChuanjiangHu_1359900894.BisporPhe.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measured' _chemical_formula_moiety 'C112 H86 N12 O6 Zn2' _chemical_formula_sum 'C112 H86 N12 O6 Zn2' _chemical_formula_weight 1826.67 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' O O 0.0106 0.0060 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.264(3) _cell_length_b 14.531(3) _cell_length_c 15.136(3) _cell_angle_alpha 75.06(3) _cell_angle_beta 74.00(3) _cell_angle_gamma 85.09(3) _cell_volume 2709.2(9) _cell_formula_units_Z 1 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 13416 _cell_measurement_theta_min 3.1066 _cell_measurement_theta_max 27.5165 _exptl_crystal_description Prism _exptl_crystal_colour purple _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.120 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 950 _exptl_absorpt_coefficient_mu 0.498 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.6764 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication.' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 Molybdenum _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number 12088 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21837 _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_av_sigmaI/netI 0.0909 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9498 _reflns_number_gt 7484 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)' _computing_cell_refinement 'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)' _computing_data_reduction 'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.1330P)^2^+3.5718P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.019(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9498 _refine_ls_number_parameters 621 _refine_ls_number_restraints 170 _refine_ls_R_factor_all 0.0919 _refine_ls_R_factor_gt 0.0766 _refine_ls_wR_factor_ref 0.2455 _refine_ls_wR_factor_gt 0.2293 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.108 _refine_ls_shift/su_max 0.001 _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 Zn1 Zn 0.78720(4) 0.79041(4) 0.74078(4) 0.0318(2) Uani 1 1 d . A . N1 N 0.6444(3) 0.8134(3) 0.7055(3) 0.0346(9) Uani 1 1 d . . . N2 N 0.7087(3) 0.7994(3) 0.8758(3) 0.0333(8) Uani 1 1 d . . . N3 N 0.9248(3) 0.8184(3) 0.7677(3) 0.0348(9) Uani 1 1 d . . . N4 N 0.8595(3) 0.8289(3) 0.5972(3) 0.0341(9) Uani 1 1 d . . . C(A1 C 0.6287(4) 0.8250(4) 0.6177(4) 0.0387(11) Uani 1 1 d . . . C(A2 C 0.5467(4) 0.8069(3) 0.7684(4) 0.0370(11) Uani 1 1 d . . . C(A3 C 0.6023(3) 0.7933(3) 0.9158(3) 0.0331(10) Uani 1 1 d . . . C(A4 C 0.7525(4) 0.7976(3) 0.9484(3) 0.0336(10) Uani 1 1 d . . . C(A5 C 0.9390(4) 0.8202(4) 0.8535(4) 0.0378(11) Uani 1 1 d . . . C(A6 C 1.0202(4) 0.8343(3) 0.7040(3) 0.0356(10) Uani 1 1 d . . . C(A7 C 0.9653(4) 0.8381(3) 0.5575(3) 0.0349(10) Uani 1 1 d . . . C(A8 C 0.8149(4) 0.8372(3) 0.5240(3) 0.0378(11) Uani 1 1 d . . . C(B1 C 0.5172(4) 0.8257(4) 0.6254(4) 0.0493(13) Uani 1 1 d . . . H(B1 H 0.4858 0.8333 0.5754 0.059 Uiso 1 1 calc R . . C(B2 C 0.4677(4) 0.8134(4) 0.7172(4) 0.0457(12) Uani 1 1 d . . . H(B2 H 0.3948 0.8097 0.7437 0.055 Uiso 1 1 calc R . . C(B3 C 0.5806(4) 0.7861(4) 1.0153(3) 0.0402(11) Uani 1 1 d . . . H(B3 H 0.5140 0.7807 1.0587 0.048 Uiso 1 1 calc R . . C(B4 C 0.6732(4) 0.7885(4) 1.0355(4) 0.0427(12) Uani 1 1 d . . . H(B4 H 0.6833 0.7849 1.0953 0.051 Uiso 1 1 calc R . . C(B5 C 1.0462(4) 0.8380(4) 0.8423(4) 0.0442(12) Uani 1 1 d . . . H(B5 H 1.0761 0.8424 0.8906 0.053 Uiso 1 1 calc R . . C(B6 C 1.0969(4) 0.8473(4) 0.7510(4) 0.0433(12) Uani 1 1 d . . . H(B6 H 1.1686 0.8599 0.7230 0.052 Uiso 1 1 calc R . . C(B7 C 0.9865(4) 0.8491(4) 0.4566(4) 0.0431(12) Uani 1 1 d . . . H(B7 H 1.0530 0.8542 0.4131 0.052 Uiso 1 1 calc R . . C(B8 C 0.8944(4) 0.8508(4) 0.4363(4) 0.0462(13) Uani 1 1 d . . . H(B8 H 0.8839 0.8593 0.3757 0.055 Uiso 1 1 calc R . . C(M1 C 0.5273(4) 0.7959(3) 0.8659(3) 0.0349(10) Uani 1 1 d . . . C(M2 C 0.8606(4) 0.8063(4) 0.9387(3) 0.0372(11) Uani 1 1 d . . . C(M3 C 1.0414(4) 0.8387(3) 0.6073(3) 0.0365(11) Uani 1 1 d . . . C(M4 C 0.7063(4) 0.8338(4) 0.5330(4) 0.0399(11) Uani 1 1 d . . . C11 C 0.4155(4) 0.7836(4) 0.9222(3) 0.0355(10) Uani 1 1 d . . . C12 C 0.3463(4) 0.8596(4) 0.9290(4) 0.0442(12) Uani 1 1 d . . . H12 H 0.3701 0.9218 0.8980 0.053 Uiso 1 1 calc R . . C13 C 0.2427(4) 0.8460(5) 0.9805(4) 0.0526(14) Uani 1 1 d . . . H13 H 0.1968 0.8986 0.9852 0.063 Uiso 1 1 calc R . . C14 C 0.2070(4) 0.7555(5) 1.0248(4) 0.0537(15) Uani 1 1 d . . . H14 H 0.1360 0.7459 1.0579 0.064 Uiso 1 1 calc R . . C15 C 0.2748(4) 0.6788(4) 1.0209(4) 0.0541(14) Uani 1 1 d . . . H15 H 0.2505 0.6170 1.0525 0.065 Uiso 1 1 calc R . . C16 C 0.3793(4) 0.6926(4) 0.9701(4) 0.0421(12) Uani 1 1 d . . . C21 C 0.8922(4) 0.7984(4) 1.0278(4) 0.0412(12) Uani 1 1 d . . . C22 C 0.9162(5) 0.8757(5) 1.0537(5) 0.0606(16) Uani 1 1 d . . . H22 H 0.9144 0.9366 1.0134 0.073 Uiso 1 1 calc R . . C23 C 0.9434(5) 0.8667(7) 1.1382(6) 0.082(2) Uani 1 1 d . . . H23 H 0.9601 0.9208 1.1542 0.098 Uiso 1 1 calc R . . C24 C 0.9455(5) 0.7773(7) 1.1986(5) 0.076(2) Uani 1 1 d . . . H24 H 0.9646 0.7695 1.2555 0.091 Uiso 1 1 calc R . . C25 C 0.9195(6) 0.7011(7) 1.1734(5) 0.081(2) Uani 1 1 d . . . H25 H 0.9194 0.6402 1.2144 0.097 Uiso 1 1 calc R . . C26 C 0.8932(5) 0.7103(5) 1.0900(4) 0.0583(15) Uani 1 1 d . . . H26 H 0.8757 0.6560 1.0749 0.070 Uiso 1 1 calc R . . C31 C 1.1540(4) 0.8448(4) 0.5505(3) 0.0370(11) Uani 1 1 d . . . C32 C 1.2212(4) 0.7679(4) 0.5682(4) 0.0483(13) Uani 1 1 d . . . H32 H 1.1958 0.7131 0.6158 0.058 Uiso 1 1 calc R . . C33 C 1.3240(5) 0.7709(5) 0.5174(5) 0.0643(17) Uani 1 1 d . . . H33 H 1.3688 0.7179 0.5282 0.077 Uiso 1 1 calc R . . C34 C 1.3610(4) 0.8532(6) 0.4499(5) 0.0636(19) Uani 1 1 d . . . H34 H 1.4318 0.8563 0.4153 0.076 Uiso 1 1 calc R . . C35 C 1.2970(5) 0.9289(5) 0.4330(4) 0.0615(17) Uani 1 1 d . . . H35 H 1.3234 0.9847 0.3873 0.074 Uiso 1 1 calc R . . C36 C 1.1920(4) 0.9245(4) 0.4830(4) 0.0473(13) Uani 1 1 d . . . H36 H 1.1470 0.9769 0.4701 0.057 Uiso 1 1 calc R . . C41 C 0.6755(4) 0.8461(4) 0.4428(3) 0.0412(12) Uani 1 1 d . . . C42 C 0.6669(8) 0.9340(5) 0.3863(5) 0.085(3) Uani 1 1 d . . . H42 H 0.6806 0.9881 0.4041 0.102 Uiso 1 1 calc R . . C43 C 0.6385(9) 0.9452(6) 0.3031(6) 0.100(3) Uani 1 1 d . . . H43 H 0.6279 1.0070 0.2679 0.120 Uiso 1 1 calc R . . C44 C 0.6257(5) 0.8712(6) 0.2712(5) 0.071(2) Uani 1 1 d . . . H44 H 0.6116 0.8803 0.2119 0.085 Uiso 1 1 calc R . . C45 C 0.6333(6) 0.7833(6) 0.3254(5) 0.0692(18) Uani 1 1 d . . . H45 H 0.6217 0.7304 0.3046 0.083 Uiso 1 1 calc R . . C46 C 0.6582(5) 0.7684(5) 0.4121(5) 0.0619(16) Uani 1 1 d . . . H46 H 0.6631 0.7062 0.4491 0.074 Uiso 1 1 calc R . . N5 N 0.4514(3) 0.6168(3) 0.9637(4) 0.0508(12) Uani 1 1 d D . . H5 H 0.509(2) 0.639(4) 0.934(4) 0.061 Uiso 1 1 d D . . C1 C 0.4474(4) 0.5272(4) 1.0139(4) 0.0497(14) Uani 1 1 d . . . O1 O 0.3729(3) 0.4875(3) 1.0734(4) 0.0731(14) Uani 1 1 d . . . N6 N 0.7955(4) 0.6363(3) 0.7655(3) 0.0444(10) Uani 1 1 d D . . H6A H 0.763(4) 0.622(4) 0.732(3) 0.053 Uiso 1 1 d D . . H6B H 0.772(4) 0.620(4) 0.8234(8) 0.053 Uiso 1 1 d D . . C2A C 0.9133(11) 0.6060(10) 0.7370(9) 0.050(2) Uani 0.502(7) 1 d PDU A 1 H2A H 0.9440 0.6701 0.7081 0.060 Uiso 0.502(7) 1 calc PR A 1 C3A C 0.9466(9) 0.5726(9) 0.6747(9) 0.0522(18) Uani 0.502(7) 1 d PU A 1 H3A1 H 0.9892 0.5191 0.6998 0.063 Uiso 0.502(7) 1 calc PR A 1 H3A2 H 0.9971 0.6197 0.6304 0.063 Uiso 0.502(7) 1 calc PR A 1 C51A C 0.8992(9) 0.5331(8) 0.6079(8) 0.054(2) Uani 0.502(7) 1 d PGU A 1 C52A C 0.8795(12) 0.5953(7) 0.5275(9) 0.058(2) Uani 0.502(7) 1 d PGU A 1 H52A H 0.8952 0.6602 0.5133 0.069 Uiso 0.502(7) 1 calc PR A 1 C53A C 0.8366(15) 0.5614(9) 0.4681(9) 0.072(2) Uani 0.502(7) 1 d PGU A 1 H53A H 0.8233 0.6035 0.4137 0.086 Uiso 0.502(7) 1 calc PR A 1 C54A C 0.8135(14) 0.4654(10) 0.4890(10) 0.073(2) Uani 0.502(7) 1 d PGU A 1 H54A H 0.7845 0.4426 0.4488 0.088 Uiso 0.502(7) 1 calc PR A 1 C55A C 0.8331(11) 0.4033(7) 0.5694(10) 0.075(3) Uani 0.502(7) 1 d PGU A 1 H55A H 0.8175 0.3384 0.5835 0.090 Uiso 0.502(7) 1 calc PR A 1 C56A C 0.8760(10) 0.4371(7) 0.6288(8) 0.067(3) Uani 0.502(7) 1 d PGU A 1 H56A H 0.8893 0.3951 0.6832 0.080 Uiso 0.502(7) 1 calc PR A 1 C4A C 0.9398(15) 0.587(3) 0.8347(12) 0.063(2) Uani 0.502(7) 1 d PDU A 1 C5A C 1.0948(18) 0.584(3) 0.884(2) 0.073(3) Uani 0.502(7) 1 d PDU A 1 H5A1 H 1.0667 0.5371 0.9436 0.087 Uiso 0.502(7) 1 calc PR A 1 H5A2 H 1.0886 0.6472 0.8956 0.087 Uiso 0.502(7) 1 calc PR A 1 C6A C 1.2085(18) 0.5598(16) 0.841(2) 0.090(4) Uani 0.502(7) 1 d PDU A 1 H6A1 H 1.2488 0.5564 0.8859 0.135 Uiso 0.502(7) 1 calc PR A 1 H6A2 H 1.2366 0.6089 0.7837 0.135 Uiso 0.502(7) 1 calc PR A 1 H6A3 H 1.2126 0.4989 0.8245 0.135 Uiso 0.502(7) 1 calc PR A 1 O2A O 1.0380(15) 0.580(2) 0.8146(16) 0.067(2) Uani 0.502(7) 1 d PDU A 1 O3A O 0.883(2) 0.585(4) 0.9138(17) 0.077(3) Uani 0.502(7) 1 d PDU A 1 C2B C 0.8802(10) 0.5674(10) 0.7685(10) 0.050(2) Uani 0.498(7) 1 d PD A 2 H2B H 0.8390 0.5193 0.8225 0.060 Uiso 0.498(7) 1 calc PR A 2 C3B C 0.9211(9) 0.5053(9) 0.7144(9) 0.0522(18) Uani 0.498(7) 1 d P A 2 H3B1 H 0.9155 0.4415 0.7572 0.063 Uiso 0.498(7) 1 calc PR A 2 H3B2 H 0.9961 0.5187 0.6884 0.063 Uiso 0.498(7) 1 calc PR A 2 C51B C 0.8788(9) 0.4996(8) 0.6321(7) 0.054(2) Uani 0.498(7) 1 d PG A 2 C52B C 0.8847(12) 0.5776(7) 0.5551(9) 0.058(2) Uani 0.498(7) 1 d PG A 2 H52B H 0.9132 0.6349 0.5544 0.069 Uiso 0.498(7) 1 calc PR A 2 C53B C 0.8486(15) 0.5708(9) 0.4791(9) 0.072(2) Uani 0.498(7) 1 d PG A 2 H53B H 0.8526 0.6235 0.4271 0.086 Uiso 0.498(7) 1 calc PR A 2 C54B C 0.8064(15) 0.4860(11) 0.4802(10) 0.073(2) Uani 0.498(7) 1 d PG A 2 H54B H 0.7820 0.4814 0.4289 0.088 Uiso 0.498(7) 1 calc PR A 2 C55B C 0.8005(12) 0.4080(8) 0.5572(10) 0.075(3) Uani 0.498(7) 1 d PG A 2 H55B H 0.7720 0.3507 0.5580 0.090 Uiso 0.498(7) 1 calc PR A 2 C56B C 0.8367(10) 0.4149(7) 0.6332(8) 0.067(3) Uani 0.498(7) 1 d PG A 2 H56B H 0.8326 0.3621 0.6853 0.080 Uiso 0.498(7) 1 calc PR A 2 C4B C 0.9576(14) 0.587(3) 0.8228(14) 0.063(2) Uani 0.498(7) 1 d PD A 2 C5B C 1.1082(17) 0.573(3) 0.8716(19) 0.073(3) Uani 0.498(7) 1 d PD A 2 H5B1 H 1.0985 0.5073 0.9091 0.087 Uiso 0.498(7) 1 calc PR A 2 H5B2 H 1.0802 0.6159 0.9138 0.087 Uiso 0.498(7) 1 calc PR A 2 C6B C 1.2228(19) 0.5925(17) 0.823(2) 0.090(4) Uani 0.498(7) 1 d PD A 2 H6B1 H 1.2622 0.5817 0.8699 0.135 Uiso 0.498(7) 1 calc PR A 2 H6B2 H 1.2308 0.6580 0.7858 0.135 Uiso 0.498(7) 1 calc PR A 2 H6B3 H 1.2490 0.5500 0.7811 0.135 Uiso 0.498(7) 1 calc PR A 2 O2B O 1.0558(14) 0.591(2) 0.7957(16) 0.067(2) Uani 0.498(7) 1 d PD A 2 O3B O 0.906(2) 0.582(4) 0.9037(17) 0.077(3) Uani 0.498(7) 1 d PD A 2 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 0.0311(3) 0.0375(3) 0.0247(3) -0.0050(2) -0.0061(2) -0.0012(2) N1 0.034(2) 0.042(2) 0.025(2) -0.0044(16) -0.0073(16) 0.0004(17) N2 0.034(2) 0.039(2) 0.026(2) -0.0073(16) -0.0089(16) 0.0036(16) N3 0.0306(19) 0.043(2) 0.028(2) -0.0026(17) -0.0059(16) -0.0080(16) N4 0.0310(19) 0.041(2) 0.025(2) -0.0008(16) -0.0056(16) -0.0032(16) C(A1 0.037(2) 0.046(3) 0.034(3) -0.008(2) -0.013(2) 0.001(2) C(A2 0.034(2) 0.041(3) 0.033(3) -0.006(2) -0.008(2) 0.001(2) C(A3 0.028(2) 0.036(2) 0.033(3) -0.0073(19) -0.0062(19) 0.0003(18) C(A4 0.034(2) 0.038(2) 0.030(2) -0.0078(19) -0.0104(19) 0.0045(19) C(A5 0.031(2) 0.046(3) 0.034(3) -0.007(2) -0.008(2) 0.002(2) C(A6 0.037(2) 0.040(2) 0.029(2) -0.010(2) -0.006(2) -0.002(2) C(A7 0.035(2) 0.037(2) 0.031(2) -0.0083(19) -0.0072(19) 0.0000(19) C(A8 0.042(3) 0.041(3) 0.029(3) -0.005(2) -0.010(2) -0.002(2) C(B1 0.043(3) 0.072(4) 0.035(3) -0.007(3) -0.020(2) 0.000(3) C(B2 0.031(2) 0.064(3) 0.039(3) -0.008(2) -0.008(2) 0.001(2) C(B3 0.039(3) 0.052(3) 0.028(3) -0.011(2) -0.005(2) 0.004(2) C(B4 0.038(3) 0.059(3) 0.029(3) -0.009(2) -0.007(2) 0.004(2) C(B5 0.036(3) 0.065(3) 0.036(3) -0.014(2) -0.015(2) -0.004(2) C(B6 0.034(2) 0.060(3) 0.038(3) -0.014(2) -0.008(2) -0.009(2) C(B7 0.036(3) 0.056(3) 0.032(3) -0.010(2) 0.000(2) -0.010(2) C(B8 0.046(3) 0.063(3) 0.029(3) -0.007(2) -0.008(2) -0.009(2) C(M1 0.033(2) 0.036(2) 0.034(3) -0.007(2) -0.009(2) 0.0030(19) C(M2 0.038(2) 0.046(3) 0.030(3) -0.012(2) -0.012(2) 0.001(2) C(M3 0.030(2) 0.038(2) 0.035(3) -0.004(2) -0.002(2) -0.0030(19) C(M4 0.040(3) 0.048(3) 0.033(3) -0.008(2) -0.014(2) 0.000(2) C11 0.032(2) 0.050(3) 0.023(2) -0.007(2) -0.0063(18) 0.003(2) C12 0.042(3) 0.052(3) 0.041(3) -0.014(2) -0.016(2) 0.010(2) C13 0.041(3) 0.074(4) 0.042(3) -0.020(3) -0.012(2) 0.022(3) C14 0.029(3) 0.088(4) 0.042(3) -0.018(3) -0.005(2) 0.001(3) C15 0.035(3) 0.060(3) 0.059(4) -0.009(3) -0.003(3) -0.002(2) C16 0.030(2) 0.049(3) 0.041(3) -0.007(2) -0.002(2) 0.000(2) C21 0.028(2) 0.062(3) 0.034(3) -0.016(2) -0.006(2) 0.004(2) C22 0.062(4) 0.078(4) 0.052(4) -0.026(3) -0.026(3) 0.013(3) C23 0.058(4) 0.132(7) 0.082(6) -0.070(6) -0.026(4) 0.012(4) C24 0.061(4) 0.132(7) 0.038(4) -0.025(4) -0.019(3) 0.017(4) C25 0.078(5) 0.127(7) 0.029(3) 0.001(4) -0.022(3) 0.007(4) C26 0.061(4) 0.074(4) 0.039(3) -0.003(3) -0.020(3) -0.001(3) C31 0.042(3) 0.045(3) 0.027(2) -0.013(2) -0.007(2) -0.008(2) C32 0.037(3) 0.057(3) 0.050(3) -0.015(3) -0.010(2) 0.005(2) C33 0.045(3) 0.088(5) 0.066(4) -0.029(4) -0.019(3) 0.012(3) C34 0.028(3) 0.118(6) 0.054(4) -0.044(4) -0.001(3) -0.012(3) C35 0.056(4) 0.082(4) 0.044(3) -0.017(3) 0.003(3) -0.028(3) C36 0.041(3) 0.057(3) 0.041(3) -0.015(3) 0.000(2) -0.013(2) C41 0.036(2) 0.064(3) 0.022(2) -0.010(2) -0.0058(19) 0.002(2) C42 0.169(8) 0.057(4) 0.051(4) -0.019(3) -0.062(5) 0.010(4) C43 0.193(10) 0.074(5) 0.054(5) -0.022(4) -0.070(6) 0.024(5) C44 0.069(4) 0.113(6) 0.038(3) -0.027(4) -0.025(3) 0.023(4) C45 0.078(4) 0.085(5) 0.064(4) -0.038(4) -0.033(4) 0.005(4) C46 0.073(4) 0.061(4) 0.066(4) -0.023(3) -0.035(3) 0.006(3) N5 0.032(2) 0.045(3) 0.058(3) -0.004(2) 0.009(2) -0.0028(19) C1 0.038(3) 0.044(3) 0.056(4) -0.004(3) -0.001(2) -0.006(2) O1 0.045(2) 0.058(3) 0.083(3) 0.006(2) 0.015(2) -0.0012(19) N6 0.051(3) 0.043(2) 0.040(3) -0.012(2) -0.013(2) 0.0037(19) C2A 0.052(5) 0.053(5) 0.046(5) -0.012(4) -0.017(4) 0.013(4) C3A 0.052(4) 0.054(4) 0.048(4) -0.011(3) -0.012(3) 0.003(3) C51A 0.054(4) 0.063(5) 0.047(4) -0.024(4) -0.010(3) 0.011(4) C52A 0.068(4) 0.063(4) 0.054(6) -0.032(4) -0.023(4) 0.011(3) C53A 0.079(4) 0.088(4) 0.060(4) -0.033(4) -0.026(3) 0.007(4) C54A 0.084(4) 0.083(5) 0.066(4) -0.038(4) -0.024(3) 0.000(4) C55A 0.084(6) 0.082(4) 0.072(5) -0.028(4) -0.028(5) -0.008(4) C56A 0.068(6) 0.072(5) 0.068(4) -0.023(4) -0.021(4) -0.009(4) C4A 0.072(5) 0.063(3) 0.057(4) -0.020(4) -0.027(4) 0.021(5) C5A 0.089(5) 0.071(5) 0.073(6) -0.021(4) -0.045(4) 0.017(4) C6A 0.088(7) 0.095(9) 0.097(8) -0.010(7) -0.050(6) -0.014(7) O2A 0.073(5) 0.074(5) 0.066(6) -0.023(4) -0.037(4) 0.022(4) O3A 0.083(10) 0.075(4) 0.076(5) -0.003(4) -0.040(5) 0.005(8) C2B 0.052(5) 0.053(5) 0.046(5) -0.012(4) -0.017(4) 0.013(4) C3B 0.052(4) 0.054(4) 0.048(4) -0.011(3) -0.012(3) 0.003(3) C51B 0.054(4) 0.063(5) 0.047(4) -0.024(4) -0.010(3) 0.011(4) C52B 0.068(4) 0.063(4) 0.054(6) -0.032(4) -0.023(4) 0.011(3) C53B 0.079(4) 0.088(4) 0.060(4) -0.033(4) -0.026(3) 0.007(4) C54B 0.084(4) 0.083(5) 0.066(4) -0.038(4) -0.024(3) 0.000(4) C55B 0.084(6) 0.082(4) 0.072(5) -0.028(4) -0.028(5) -0.008(4) C56B 0.068(6) 0.072(5) 0.068(4) -0.023(4) -0.021(4) -0.009(4) C4B 0.072(5) 0.063(3) 0.057(4) -0.020(4) -0.027(4) 0.021(5) C5B 0.089(5) 0.071(5) 0.073(6) -0.021(4) -0.045(4) 0.017(4) C6B 0.088(7) 0.095(9) 0.097(8) -0.010(7) -0.050(6) -0.014(7) O2B 0.073(5) 0.074(5) 0.066(6) -0.023(4) -0.037(4) 0.022(4) O3B 0.083(10) 0.075(4) 0.076(5) -0.003(4) -0.040(5) 0.005(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 Zn1 N2 2.054(4) . ? Zn1 N4 2.067(4) . ? Zn1 N3 2.071(4) . ? Zn1 N1 2.083(4) . ? Zn1 N6 2.172(4) . ? N1 C(A1 1.368(6) . ? N1 C(A2 1.375(6) . ? N2 C(A4 1.371(6) . ? N2 C(A3 1.374(6) . ? N3 C(A6 1.359(6) . ? N3 C(A5 1.369(6) . ? N4 C(A8 1.368(6) . ? N4 C(A7 1.369(6) . ? C(A1 C(M4 1.390(7) . ? C(A1 C(B1 1.450(7) . ? C(A2 C(M1 1.396(7) . ? C(A2 C(B2 1.449(7) . ? C(A3 C(M1 1.398(7) . ? C(A3 C(B3 1.431(7) . ? C(A4 C(M2 1.414(7) . ? C(A4 C(B4 1.425(7) . ? C(A5 C(M2 1.395(7) . ? C(A5 C(B5 1.423(7) . ? C(A6 C(M3 1.397(7) . ? C(A6 C(B6 1.442(7) . ? C(A7 C(M3 1.417(7) . ? C(A7 C(B7 1.443(7) . ? C(A8 C(M4 1.413(7) . ? C(A8 C(B8 1.429(7) . ? C(B1 C(B2 1.334(8) . ? C(B1 H(B1 0.9400 . ? C(B2 H(B2 0.9400 . ? C(B3 C(B4 1.349(7) . ? C(B3 H(B3 0.9400 . ? C(B4 H(B4 0.9400 . ? C(B5 C(B6 1.337(7) . ? C(B5 H(B5 0.9400 . ? C(B6 H(B6 0.9400 . ? C(B7 C(B8 1.337(7) . ? C(B7 H(B7 0.9400 . ? C(B8 H(B8 0.9400 . ? C(M1 C11 1.493(6) . ? C(M2 C21 1.494(7) . ? C(M3 C31 1.502(6) . ? C(M4 C41 1.493(7) . ? C11 C12 1.381(7) . ? C11 C16 1.388(7) . ? C12 C13 1.383(8) . ? C12 H12 0.9400 . ? C13 C14 1.371(9) . ? C13 H13 0.9400 . ? C14 C15 1.373(8) . ? C14 H14 0.9400 . ? C15 C16 1.390(7) . ? C15 H15 0.9400 . ? C16 N5 1.399(7) . ? C21 C22 1.369(8) . ? C21 C26 1.380(8) . ? C22 C23 1.393(10) . ? C22 H22 0.9400 . ? C23 C24 1.385(12) . ? C23 H23 0.9400 . ? C24 C25 1.359(12) . ? C24 H24 0.9400 . ? C25 C26 1.372(9) . ? C25 H25 0.9400 . ? C26 H26 0.9400 . ? C31 C36 1.359(7) . ? C31 C32 1.386(8) . ? C32 C33 1.366(8) . ? C32 H32 0.9400 . ? C33 C34 1.381(10) . ? C33 H33 0.9400 . ? C34 C35 1.346(10) . ? C34 H34 0.9400 . ? C35 C36 1.387(8) . ? C35 H35 0.9400 . ? C36 H36 0.9400 . ? C41 C42 1.358(9) . ? C41 C46 1.385(8) . ? C42 C43 1.379(10) . ? C42 H42 0.9400 . ? C43 C44 1.327(11) . ? C43 H43 0.9400 . ? C44 C45 1.342(10) . ? C44 H44 0.9400 . ? C45 C46 1.400(9) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? N5 C1 1.325(7) . ? N5 H5 0.814(10) . ? C1 O1 1.208(6) . ? C1 C1 1.552(11) 2_667 ? N6 C2B 1.441(13) . ? N6 C2A 1.558(14) . ? N6 H6A 0.823(10) . ? N6 H6B 0.823(10) . ? C2A C3A 1.136(16) . ? C2A C4A 1.564(10) . ? C2A H2A 0.9900 . ? C3A C51A 1.568(15) . ? C3A H3A1 0.9800 . ? C3A H3A2 0.9800 . ? C51A C52A 1.3900 . ? C51A C56A 1.3900 . ? C52A C53A 1.3900 . ? C52A H52A 0.9400 . ? C53A C54A 1.3900 . ? C53A H53A 0.9400 . ? C54A C55A 1.3900 . ? C54A H54A 0.9400 . ? C55A C56A 1.3900 . ? C55A H55A 0.9400 . ? C56A H56A 0.9400 . ? C4A O3A 1.223(9) . ? C4A O2A 1.254(9) . ? C5A O2A 1.459(9) . ? C5A C6A 1.517(10) . ? C5A H5A1 0.9800 . ? C5A H5A2 0.9800 . ? C6A H6A1 0.9700 . ? C6A H6A2 0.9700 . ? C6A H6A3 0.9700 . ? C2B C3B 1.353(17) . ? C2B C4B 1.563(10) . ? C2B H2B 0.9900 . ? C3B C51B 1.523(15) . ? C3B H3B1 0.9800 . ? C3B H3B2 0.9800 . ? C51B C52B 1.3900 . ? C51B C56B 1.3900 . ? C52B C53B 1.3900 . ? C52B H52B 0.9400 . ? C53B C54B 1.3900 . ? C53B H53B 0.9400 . ? C54B C55B 1.3900 . ? C54B H54B 0.9400 . ? C55B C56B 1.3900 . ? C55B H55B 0.9400 . ? C56B H56B 0.9400 . ? C4B O3B 1.215(9) . ? C4B O2B 1.255(9) . ? C5B O2B 1.458(9) . ? C5B C6B 1.511(10) . ? C5B H5B1 0.9800 . ? C5B H5B2 0.9800 . ? C6B H6B1 0.9700 . ? C6B H6B2 0.9700 . ? C6B H6B3 0.9700 . ? 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 N2 Zn1 N4 161.25(15) . . ? N2 Zn1 N3 88.51(16) . . ? N4 Zn1 N3 89.23(16) . . ? N2 Zn1 N1 88.42(15) . . ? N4 Zn1 N1 87.39(15) . . ? N3 Zn1 N1 160.06(16) . . ? N2 Zn1 N6 98.45(17) . . ? N4 Zn1 N6 100.24(17) . . ? N3 Zn1 N6 101.54(17) . . ? N1 Zn1 N6 98.40(17) . . ? C(A1 N1 C(A2 106.5(4) . . ? C(A1 N1 Zn1 127.0(3) . . ? C(A2 N1 Zn1 126.0(3) . . ? C(A4 N2 C(A3 105.8(4) . . ? C(A4 N2 Zn1 126.7(3) . . ? C(A3 N2 Zn1 126.8(3) . . ? C(A6 N3 C(A5 106.6(4) . . ? C(A6 N3 Zn1 126.4(3) . . ? C(A5 N3 Zn1 127.0(3) . . ? C(A8 N4 C(A7 106.4(4) . . ? C(A8 N4 Zn1 127.5(3) . . ? C(A7 N4 Zn1 125.5(3) . . ? N1 C(A1 C(M4 126.2(4) . . ? N1 C(A1 C(B1 109.7(4) . . ? C(M4 C(A1 C(B1 124.1(5) . . ? N1 C(A2 C(M1 125.1(4) . . ? N1 C(A2 C(B2 109.1(4) . . ? C(M1 C(A2 C(B2 125.8(4) . . ? N2 C(A3 C(M1 124.8(4) . . ? N2 C(A3 C(B3 109.6(4) . . ? C(M1 C(A3 C(B3 125.6(4) . . ? N2 C(A4 C(M2 125.3(4) . . ? N2 C(A4 C(B4 110.5(4) . . ? C(M2 C(A4 C(B4 124.3(4) . . ? N3 C(A5 C(M2 125.3(4) . . ? N3 C(A5 C(B5 109.4(4) . . ? C(M2 C(A5 C(B5 125.3(5) . . ? N3 C(A6 C(M3 125.7(4) . . ? N3 C(A6 C(B6 109.6(4) . . ? C(M3 C(A6 C(B6 124.8(4) . . ? N4 C(A7 C(M3 125.5(4) . . ? N4 C(A7 C(B7 108.9(4) . . ? C(M3 C(A7 C(B7 125.6(4) . . ? N4 C(A8 C(M4 125.4(4) . . ? N4 C(A8 C(B8 110.0(4) . . ? C(M4 C(A8 C(B8 124.7(5) . . ? C(B2 C(B1 C(A1 107.0(5) . . ? C(B2 C(B1 H(B1 126.5 . . ? C(A1 C(B1 H(B1 126.5 . . ? C(B1 C(B2 C(A2 107.6(4) . . ? C(B1 C(B2 H(B2 126.2 . . ? C(A2 C(B2 H(B2 126.2 . . ? C(B4 C(B3 C(A3 107.5(4) . . ? C(B4 C(B3 H(B3 126.2 . . ? C(A3 C(B3 H(B3 126.2 . . ? C(B3 C(B4 C(A4 106.7(4) . . ? C(B3 C(B4 H(B4 126.7 . . ? C(A4 C(B4 H(B4 126.7 . . ? C(B6 C(B5 C(A5 108.0(4) . . ? C(B6 C(B5 H(B5 126.0 . . ? C(A5 C(B5 H(B5 126.0 . . ? C(B5 C(B6 C(A6 106.6(4) . . ? C(B5 C(B6 H(B6 126.7 . . ? C(A6 C(B6 H(B6 126.7 . . ? C(B8 C(B7 C(A7 107.6(4) . . ? C(B8 C(B7 H(B7 126.2 . . ? C(A7 C(B7 H(B7 126.2 . . ? C(B7 C(B8 C(A8 107.0(5) . . ? C(B7 C(B8 H(B8 126.5 . . ? C(A8 C(B8 H(B8 126.5 . . ? C(A2 C(M1 C(A3 126.4(4) . . ? C(A2 C(M1 C11 116.3(4) . . ? C(A3 C(M1 C11 117.2(4) . . ? C(A5 C(M2 C(A4 125.3(5) . . ? C(A5 C(M2 C21 118.2(4) . . ? C(A4 C(M2 C21 116.5(4) . . ? C(A6 C(M3 C(A7 125.6(4) . . ? C(A6 C(M3 C31 117.8(4) . . ? C(A7 C(M3 C31 116.7(4) . . ? C(A1 C(M4 C(A8 124.6(5) . . ? C(A1 C(M4 C41 119.3(4) . . ? C(A8 C(M4 C41 116.0(4) . . ? C12 C11 C16 118.5(4) . . ? C12 C11 C(M1 122.4(5) . . ? C16 C11 C(M1 119.1(4) . . ? C11 C12 C13 121.1(5) . . ? C11 C12 H12 119.4 . . ? C13 C12 H12 119.4 . . ? C14 C13 C12 119.8(5) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 120.1(5) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C14 C15 C16 120.1(5) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C11 C16 C15 120.3(5) . . ? C11 C16 N5 117.5(4) . . ? C15 C16 N5 122.3(5) . . ? C22 C21 C26 117.4(5) . . ? C22 C21 C(M2 123.0(5) . . ? C26 C21 C(M2 119.5(5) . . ? C21 C22 C23 121.9(7) . . ? C21 C22 H22 119.1 . . ? C23 C22 H22 119.1 . . ? C24 C23 C22 119.5(7) . . ? C24 C23 H23 120.3 . . ? C22 C23 H23 120.3 . . ? C25 C24 C23 118.3(7) . . ? C25 C24 H24 120.8 . . ? C23 C24 H24 120.8 . . ? C24 C25 C26 121.9(8) . . ? C24 C25 H25 119.0 . . ? C26 C25 H25 119.0 . . ? C25 C26 C21 120.9(7) . . ? C25 C26 H26 119.6 . . ? C21 C26 H26 119.6 . . ? C36 C31 C32 119.2(5) . . ? C36 C31 C(M3 121.5(5) . . ? C32 C31 C(M3 119.3(4) . . ? C33 C32 C31 120.8(6) . . ? C33 C32 H32 119.6 . . ? C31 C32 H32 119.6 . . ? C32 C33 C34 118.8(6) . . ? C32 C33 H33 120.6 . . ? C34 C33 H33 120.6 . . ? C35 C34 C33 121.0(5) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C34 C35 C36 119.9(6) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? C31 C36 C35 120.2(6) . . ? C31 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C42 C41 C46 117.5(5) . . ? C42 C41 C(M4 121.0(5) . . ? C46 C41 C(M4 121.4(5) . . ? C41 C42 C43 120.9(6) . . ? C41 C42 H42 119.5 . . ? C43 C42 H42 119.5 . . ? C44 C43 C42 121.9(7) . . ? C44 C43 H43 119.0 . . ? C42 C43 H43 119.0 . . ? C43 C44 C45 118.5(6) . . ? C43 C44 H44 120.7 . . ? C45 C44 H44 120.7 . . ? C44 C45 C46 121.5(6) . . ? C44 C45 H45 119.2 . . ? C46 C45 H45 119.2 . . ? C41 C46 C45 119.4(6) . . ? C41 C46 H46 120.3 . . ? C45 C46 H46 120.3 . . ? C1 N5 C16 131.4(4) . . ? C1 N5 H5 118(5) . . ? C16 N5 H5 108(5) . . ? O1 C1 N5 127.1(5) . . ? O1 C1 C1 121.0(6) . 2_667 ? N5 C1 C1 112.0(5) . 2_667 ? C2B N6 Zn1 133.4(7) . . ? C2A N6 Zn1 108.0(6) . . ? C2B N6 H6A 105(4) . . ? C2A N6 H6A 111(4) . . ? Zn1 N6 H6A 107(4) . . ? C2B N6 H6B 91(4) . . ? C2A N6 H6B 110(4) . . ? Zn1 N6 H6B 101(4) . . ? H6A N6 H6B 119(2) . . ? C3A C2A N6 121.7(12) . . ? C3A C2A C4A 130.7(17) . . ? N6 C2A C4A 100.5(11) . . ? C3A C2A H2A 98.7 . . ? N6 C2A H2A 98.7 . . ? C4A C2A H2A 98.7 . . ? C2A C3A C51A 135.3(13) . . ? C2A C3A H3A1 103.4 . . ? C51A C3A H3A1 103.4 . . ? C2A C3A H3A2 103.4 . . ? C51A C3A H3A2 103.4 . . ? H3A1 C3A H3A2 105.2 . . ? C52A C51A C56A 120.0 . . ? C52A C51A C3A 119.3(8) . . ? C56A C51A C3A 120.7(8) . . ? C53A C52A C51A 120.0 . . ? C53A C52A H52A 120.0 . . ? C51A C52A H52A 120.0 . . ? C54A C53A C52A 120.0 . . ? C54A C53A H53A 120.0 . . ? C52A C53A H53A 120.0 . . ? C53A C54A C55A 120.0 . . ? C53A C54A H54A 120.0 . . ? C55A C54A H54A 120.0 . . ? C56A C55A C54A 120.0 . . ? C56A C55A H55A 120.0 . . ? C54A C55A H55A 120.0 . . ? C55A C56A C51A 120.0 . . ? C55A C56A H56A 120.0 . . ? C51A C56A H56A 120.0 . . ? O3A C4A O2A 125(2) . . ? O3A C4A C2A 130(2) . . ? O2A C4A C2A 104.4(17) . . ? O2A C5A C6A 106(2) . . ? O2A C5A H5A1 110.5 . . ? C6A C5A H5A1 110.5 . . ? O2A C5A H5A2 110.5 . . ? C6A C5A H5A2 110.5 . . ? H5A1 C5A H5A2 108.7 . . ? C5A C6A H6A1 109.5 . . ? C5A C6A H6A2 109.5 . . ? H6A1 C6A H6A2 109.5 . . ? C5A C6A H6A3 109.5 . . ? H6A1 C6A H6A3 109.5 . . ? H6A2 C6A H6A3 109.5 . . ? C4A O2A C5A 120.9(19) . . ? C3B C2B N6 131.7(11) . . ? C3B C2B C4B 112.1(16) . . ? N6 C2B C4B 113.7(15) . . ? C3B C2B H2B 95.2 . . ? N6 C2B H2B 95.2 . . ? C4B C2B H2B 95.2 . . ? C2B C3B C51B 121.5(11) . . ? C2B C3B H3B1 107.0 . . ? C51B C3B H3B1 107.0 . . ? C2B C3B H3B2 107.0 . . ? C51B C3B H3B2 107.0 . . ? H3B1 C3B H3B2 106.7 . . ? C52B C51B C56B 120.0 . . ? C52B C51B C3B 120.5(8) . . ? C56B C51B C3B 119.5(8) . . ? C53B C52B C51B 120.0 . . ? C53B C52B H52B 120.0 . . ? C51B C52B H52B 120.0 . . ? C52B C53B C54B 120.0 . . ? C52B C53B H53B 120.0 . . ? C54B C53B H53B 120.0 . . ? C55B C54B C53B 120.0 . . ? C55B C54B H54B 120.0 . . ? C53B C54B H54B 120.0 . . ? C54B C55B C56B 120.0 . . ? C54B C55B H55B 120.0 . . ? C56B C55B H55B 120.0 . . ? C55B C56B C51B 120.0 . . ? C55B C56B H56B 120.0 . . ? C51B C56B H56B 120.0 . . ? O3B C4B O2B 124(2) . . ? O3B C4B C2B 106(2) . . ? O2B C4B C2B 128(2) . . ? O2B C5B C6B 105(2) . . ? O2B C5B H5B1 110.7 . . ? C6B C5B H5B1 110.7 . . ? O2B C5B H5B2 110.7 . . ? C6B C5B H5B2 110.7 . . ? H5B1 C5B H5B2 108.8 . . ? C5B C6B H6B1 109.5 . . ? C5B C6B H6B2 109.5 . . ? H6B1 C6B H6B2 109.5 . . ? C5B C6B H6B3 109.5 . . ? H6B1 C6B H6B3 109.5 . . ? H6B2 C6B H6B3 109.5 . . ? C4B O2B C5B 115.0(17) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.519 _refine_diff_density_min -0.451 _refine_diff_density_rms 0.106 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.802 0.198 670 131 ' ' _platon_squeeze_details ; ; #===END #===========================================================================