# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'RSC Advances' _journal_coden_cambridge 1500 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Jing Xin Liu' _publ_contact_author_email jxliu411@ahut.edu.cn _publ_author_name 'Jing Xin Liu' data_p _database_code_depnum_ccdc_archive 'CCDC 856275' #TrackingRef '- compound 1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C100 H188 Ca4 N48 O78' _chemical_formula_weight 3471.30 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' Ca Ca 0.2262 0.3064 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.7739(4) _cell_length_b 15.2460(5) _cell_length_c 19.3151(6) _cell_angle_alpha 82.9780(10) _cell_angle_beta 84.4020(10) _cell_angle_gamma 71.1360(10) _cell_volume 3526.14(19) _cell_formula_units_Z 1 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 9221 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 26.63 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.635 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1828 _exptl_absorpt_coefficient_mu 0.281 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.9081 _exptl_absorpt_correction_T_max 0.9434 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _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 'Bruker Smart Apex 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_% none _diffrn_reflns_number 41643 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_sigmaI/netI 0.0434 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 26.00 _reflns_number_total 13563 _reflns_number_gt 10367 _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 'Bruker SHELXTL' _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^)+(0.0927P)^2^+4.7200P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13563 _refine_ls_number_parameters 1060 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0756 _refine_ls_R_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.1724 _refine_ls_wR_factor_gt 0.1553 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.001 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 Ca1 Ca 0.21236(3) 0.14495(3) 0.37707(2) 0.02110(10) Uani 1 1 d . . . Ca2 Ca -0.00715(3) 0.08113(3) 0.08510(2) 0.02393(10) Uani 1 1 d . . . O10 O 0.22500(12) 0.03474(10) 0.04335(8) 0.0292(4) Uani 1 1 d . . . O2 O 0.05668(11) 0.08004(9) 0.43633(8) 0.0249(3) Uani 1 1 d . . . O9 O -0.14680(12) 0.22095(10) 0.13071(8) 0.0262(4) Uani 1 1 d . . . O4 O 0.02764(11) 0.27065(10) 0.38339(8) 0.0249(3) Uani 1 1 d . . . O8 O 0.05420(11) 0.23229(10) 0.04350(8) 0.0258(4) Uani 1 1 d . . . O7 O -0.11790(11) 0.02733(9) 0.17882(7) 0.0235(3) Uani 1 1 d . . . O6 O 0.11356(11) -0.08691(10) 0.12708(7) 0.0241(3) Uani 1 1 d . . . O5 O 0.27946(11) -0.02479(9) 0.37901(8) 0.0244(3) Uani 1 1 d . . . O3 O 0.23661(12) 0.27846(10) 0.29867(7) 0.0250(4) Uani 1 1 d . . . O1 O 0.39991(12) 0.09660(9) 0.30005(7) 0.0234(3) Uani 1 1 d . . . O1W O 0.21283(14) 0.25555(11) 0.45607(9) 0.0361(4) Uani 1 1 d . . . O3W O -0.15092(14) 0.14908(12) 0.00734(9) 0.0385(4) Uani 1 1 d . . . O2W O 0.35077(12) 0.07232(10) 0.45849(8) 0.0293(4) Uani 1 1 d . . . O4W O -0.06529(12) -0.04978(10) 0.04070(8) 0.0264(4) Uani 1 1 d . . . O5W O -0.6849(2) 0.51624(19) 0.21639(14) 0.0863(9) Uani 1 1 d . . . O6W O 0.5596(2) 0.55239(15) 0.52399(15) 0.0797(8) Uani 1 1 d . . . O7W O 0.7423(2) 0.64590(17) 0.37140(14) 0.0775(8) Uani 1 1 d . . . O8W O 0.34840(18) 0.42319(15) 0.35333(13) 0.0653(7) Uani 1 1 d . . . O9W O 0.1378(2) 0.44878(14) 0.42476(13) 0.0677(7) Uani 1 1 d . . . O10W O 0.57179(17) 0.69934(13) 0.08286(11) 0.0529(6) Uani 1 1 d . . . O11W O -0.05770(18) 0.31950(14) 0.52100(10) 0.0531(6) Uani 1 1 d . . . O12W O -0.01866(16) -0.23489(13) 0.10272(10) 0.0468(5) Uani 1 1 d . . . O13W O 0.48846(14) 0.23300(12) 0.34948(10) 0.0433(5) Uani 1 1 d . . . O14W O -0.0281(3) 0.6086(2) 0.3794(2) 0.1380(14) Uani 1 1 d . . . O15W O -0.7921(3) 0.6811(2) 0.13281(18) 0.0985(10) Uani 1 1 d . . . O16W O -0.5386(3) 0.5559(2) 0.10461(15) 0.0937(9) Uani 1 1 d . . . O17W O -0.2233(3) 0.4799(2) 0.46410(16) 0.0952(10) Uani 1 1 d . . . N01 N 0.10995(14) 0.11293(13) 0.23070(9) 0.0291(3) Uani 1 1 d . . . O01 O 0.0178(2) 0.1342(3) 0.26399(17) 0.0592(10) Uani 0.60 1 d P . . O01' O 0.0957(5) 0.1366(4) 0.2906(3) 0.0602(7) Uani 0.40 1 d PU . . O02 O 0.1157(2) 0.09483(18) 0.16916(13) 0.0291(3) Uani 0.60 1 d P . . O02' O 0.0426(5) 0.1122(5) 0.1934(3) 0.085(2) Uani 0.40 1 d P . . O03 O 0.1906(2) 0.11530(18) 0.25888(13) 0.0291(3) Uani 0.60 1 d P . . O03' O 0.2037(7) 0.0563(7) 0.2176(6) 0.058(3) Uani 0.20 1 d P . . O03" O 0.1994(9) 0.1197(11) 0.2016(7) 0.090(4) Uani 0.20 1 d P . . N02 N 0.50013(16) 0.79558(14) 0.48082(11) 0.0346(5) Uani 1 1 d . . . O04 O 0.41697(16) 0.77163(15) 0.48486(12) 0.0643(6) Uani 1 1 d . . . O05 O 0.59512(17) 0.73516(13) 0.48148(11) 0.0527(6) Uani 1 1 d . . . O06 O 0.49398(15) 0.87902(12) 0.47624(11) 0.0482(5) Uani 1 1 d . . . N03 N 0.7726(2) 0.70608(16) 0.19608(15) 0.0546(7) Uani 1 1 d . . . O07 O 0.8548(2) 0.7110(3) 0.22215(18) 0.1247(12) Uani 1 1 d . . . O08 O 0.7801(2) 0.69035(18) 0.13385(13) 0.0746(8) Uani 1 1 d . . . O09 O 0.68500(17) 0.71468(15) 0.23237(13) 0.0624(7) Uani 1 1 d . . . N04 N 0.62283(19) 0.33902(17) 0.05298(15) 0.0539(7) Uani 1 1 d . . . O010 O 0.6317(4) 0.4125(2) 0.0371(2) 0.1715(16) Uani 1 1 d . . . O011 O 0.5878(2) 0.3181(3) 0.10962(17) 0.1077(11) Uani 1 1 d . . . O012 O 0.6487(3) 0.2819(2) 0.01035(19) 0.1229(12) Uani 1 1 d . . . N20 N 0.12144(13) -0.14598(11) 0.24281(9) 0.0210(4) Uani 1 1 d . . . N19 N 0.28292(13) 0.29010(11) 0.18017(9) 0.0199(4) Uani 1 1 d . . . N18 N 0.03703(13) 0.35392(11) 0.10928(9) 0.0201(4) Uani 1 1 d . . . N17 N -0.14087(13) 0.26994(11) 0.34991(9) 0.0200(4) Uani 1 1 d . . . N16 N -0.05843(13) 0.36567(11) 0.28988(9) 0.0211(4) Uani 1 1 d . . . N15 N 0.41610(13) 0.13378(11) 0.18068(9) 0.0201(4) Uani 1 1 d . . . N14 N 0.19329(13) -0.12417(11) 0.34876(9) 0.0197(4) Uani 1 1 d . . . N13 N -0.18476(13) 0.08669(11) 0.28463(9) 0.0188(4) Uani 1 1 d . . . N12 N -0.06408(13) -0.05508(11) 0.28410(9) 0.0197(4) Uani 1 1 d . . . N11 N 0.43978(13) -0.01298(11) 0.22112(9) 0.0195(4) Uani 1 1 d . . . N10 N 0.34061(13) 0.10902(11) 0.07587(9) 0.0203(4) Uani 1 1 d . . . N9 N 0.00812(13) -0.03341(11) 0.39057(9) 0.0200(4) Uani 1 1 d . . . N8 N -0.11489(13) 0.10725(11) 0.39286(9) 0.0202(4) Uani 1 1 d . . . N7 N 0.11059(14) 0.36301(11) 0.21896(9) 0.0213(4) Uani 1 1 d . . . N6 N 0.34698(13) -0.11605(11) 0.28803(9) 0.0198(4) Uani 1 1 d . . . N5 N 0.27795(13) -0.14386(11) 0.18271(9) 0.0203(4) Uani 1 1 d . . . N4 N -0.21443(13) 0.25010(11) 0.24325(9) 0.0197(4) Uani 1 1 d . . . N3 N 0.36725(13) -0.03897(11) 0.11539(9) 0.0202(4) Uani 1 1 d . . . N2 N -0.12599(14) 0.34120(11) 0.18317(9) 0.0202(4) Uani 1 1 d . . . N1 N 0.20550(13) 0.26427(11) 0.07723(9) 0.0201(4) Uani 1 1 d . . . C50 C 0.27332(16) -0.08226(13) 0.34170(10) 0.0193(5) Uani 1 1 d . . . C49 C -0.12095(15) 0.02121(13) 0.24316(11) 0.0193(5) Uani 1 1 d . . . C48 C -0.15922(16) 0.20413(13) 0.40702(11) 0.0201(5) Uani 1 1 d . . . H48A H -0.1256 0.2122 0.4483 0.024 Uiso 1 1 calc R . . H48B H -0.2392 0.2191 0.4183 0.024 Uiso 1 1 calc R . . C47 C -0.16019(15) 0.26523(13) 0.18105(11) 0.0192(5) Uani 1 1 d . . . C46 C 0.16599(16) -0.12177(13) 0.17931(11) 0.0200(5) Uani 1 1 d . . . C45 C -0.04954(16) 0.29836(13) 0.34431(10) 0.0200(5) Uani 1 1 d . . . C44 C 0.21253(16) 0.30692(13) 0.23811(11) 0.0196(5) Uani 1 1 d . . . C43 C 0.41499(15) 0.07512(13) 0.23963(11) 0.0195(5) Uani 1 1 d . . . C42 C 0.30221(16) 0.03529(13) 0.07634(10) 0.0205(5) Uani 1 1 d . . . C41 C 0.31515(16) -0.18184(13) 0.25222(10) 0.0189(4) Uani 1 1 d . . . C40 C 0.43738(15) 0.08708(13) 0.11688(10) 0.0182(4) Uani 1 1 d . . . C39 C -0.21546(15) 0.31417(13) 0.29368(10) 0.0181(4) Uani 1 1 d . . . C38 C 0.39699(15) 0.23295(13) 0.18386(11) 0.0202(5) Uani 1 1 d . . . H38A H 0.4241 0.2412 0.2276 0.024 Uiso 1 1 calc R . . H38B H 0.4408 0.2549 0.1452 0.024 Uiso 1 1 calc R . . C37 C 0.00542(16) -0.13891(13) 0.25414(11) 0.0201(5) Uani 1 1 d . . . H37A H -0.0009 -0.1930 0.2852 0.024 Uiso 1 1 calc R . . H37B H -0.0228 -0.1415 0.2093 0.024 Uiso 1 1 calc R . . C36 C 0.28810(16) 0.39237(14) 0.06973(11) 0.0233(5) Uani 1 1 d . . . H36A H 0.3105 0.4311 0.0985 0.028 Uiso 1 1 calc R . . H36B H 0.3549 0.3524 0.0463 0.028 Uiso 1 1 calc R . . C35 C 0.08589(17) 0.49545(13) 0.12713(11) 0.0241(5) Uani 1 1 d . . . H35A H 0.1312 0.5158 0.1558 0.029 Uiso 1 1 calc R . . H35B H 0.0079 0.5273 0.1402 0.029 Uiso 1 1 calc R . . C34 C 0.28865(16) 0.19722(13) 0.03685(10) 0.0200(5) Uani 1 1 d . . . H34A H 0.2538 0.1858 -0.0027 0.024 Uiso 1 1 calc R . . H34B H 0.3463 0.2246 0.0177 0.024 Uiso 1 1 calc R . . C33 C -0.08633(16) -0.04324(13) 0.35873(10) 0.0192(5) Uani 1 1 d . . . C32 C -0.00937(16) 0.05413(13) 0.40853(10) 0.0201(5) Uani 1 1 d . . . C31 C 0.02742(16) 0.40848(13) 0.27122(11) 0.0214(5) Uani 1 1 d . . . H31A H 0.0643 0.4082 0.3134 0.026 Uiso 1 1 calc R . . H31B H -0.0071 0.4736 0.2535 0.026 Uiso 1 1 calc R . . C30 C -0.28252(16) 0.05731(14) 0.39753(11) 0.0226(5) Uani 1 1 d . . . H30A H -0.3362 0.1200 0.3921 0.027 Uiso 1 1 calc R . . H30B H -0.2717 0.0399 0.4475 0.027 Uiso 1 1 calc R . . C29 C 0.53892(16) 0.09980(14) 0.07311(11) 0.0238(5) Uani 1 1 d . . . H29A H 0.5488 0.0693 0.0300 0.029 Uiso 1 1 calc R . . H29B H 0.5273 0.1663 0.0601 0.029 Uiso 1 1 calc R . . C28 C -0.08279(16) 0.38236(13) 0.11970(10) 0.0196(5) Uani 1 1 d . . . H28A H -0.1125 0.3667 0.0797 0.024 Uiso 1 1 calc R . . H28B H -0.1105 0.4502 0.1200 0.024 Uiso 1 1 calc R . . C27 C 0.09570(16) 0.27790(13) 0.07429(10) 0.0201(5) Uani 1 1 d . . . C26 C -0.26044(16) 0.17384(13) 0.25561(11) 0.0208(5) Uani 1 1 d . . . H26A H -0.2841 0.1638 0.2113 0.025 Uiso 1 1 calc R . . H26B H -0.3265 0.1919 0.2877 0.025 Uiso 1 1 calc R . . C25 C 0.34970(16) -0.12906(13) 0.12259(10) 0.0193(4) Uani 1 1 d . . . H25A H 0.3175 -0.1357 0.0803 0.023 Uiso 1 1 calc R . . H25B H 0.4217 -0.1778 0.1260 0.023 Uiso 1 1 calc R . . C24 C 0.10900(16) -0.10767(13) 0.40588(11) 0.0201(5) Uani 1 1 d . . . H24A H 0.0906 -0.1652 0.4198 0.024 Uiso 1 1 calc R . . H24B H 0.1401 -0.0934 0.4459 0.024 Uiso 1 1 calc R . . C23 C 0.64281(17) 0.05806(15) 0.11417(13) 0.0319(6) Uani 1 1 d . . . H23A H 0.6362 0.0941 0.1540 0.038 Uiso 1 1 calc R . . H23B H 0.7073 0.0633 0.0841 0.038 Uiso 1 1 calc R . . C22 C -0.17323(15) 0.05751(13) 0.35916(10) 0.0184(4) Uani 1 1 d . . . C21 C 0.45588(15) -0.01781(13) 0.14567(10) 0.0187(4) Uani 1 1 d . . . C20 C 0.11030(19) 0.52465(15) 0.04997(12) 0.0298(6) Uani 1 1 d . . . H20A H 0.1235 0.5850 0.0463 0.036 Uiso 1 1 calc R . . H20B H 0.0449 0.5328 0.0242 0.036 Uiso 1 1 calc R . . C19 C -0.33227(17) 0.36664(14) 0.32103(12) 0.0252(5) Uani 1 1 d . . . H19A H -0.3689 0.3220 0.3431 0.030 Uiso 1 1 calc R . . H19B H -0.3282 0.4060 0.3565 0.030 Uiso 1 1 calc R . . C18 C 0.22875(16) 0.33225(13) 0.11600(10) 0.0195(5) Uani 1 1 d . . . C17 C 0.10897(16) 0.39080(13) 0.14330(10) 0.0196(5) Uani 1 1 d . . . C16 C 0.40381(17) -0.27703(14) 0.25278(12) 0.0257(5) Uani 1 1 d . . . H16A H 0.4738 -0.2701 0.2313 0.031 Uiso 1 1 calc R . . H16B H 0.3813 -0.3171 0.2253 0.031 Uiso 1 1 calc R . . C15 C -0.13264(16) -0.11646(13) 0.39792(11) 0.0228(5) Uani 1 1 d . . . H15A H -0.1430 -0.1075 0.4478 0.027 Uiso 1 1 calc R . . H15B H -0.0795 -0.1784 0.3925 0.027 Uiso 1 1 calc R . . C14 C -0.15487(16) 0.38052(13) 0.25026(11) 0.0202(5) Uani 1 1 d . . . C13 C 0.44823(15) -0.09138(13) 0.27324(11) 0.0200(5) Uani 1 1 d . . . H13A H 0.4699 -0.0769 0.3167 0.024 Uiso 1 1 calc R . . H13B H 0.5074 -0.1456 0.2574 0.024 Uiso 1 1 calc R . . C12 C 0.21040(18) -0.28472(13) 0.32424(12) 0.0261(5) Uani 1 1 d . . . H12A H 0.2149 -0.3223 0.2857 0.031 Uiso 1 1 calc R . . H12B H 0.1429 -0.2834 0.3535 0.031 Uiso 1 1 calc R . . C11 C 0.20432(16) -0.18569(13) 0.29489(11) 0.0189(4) Uani 1 1 d . . . C10 C -0.32747(17) -0.01117(15) 0.36884(12) 0.0289(5) Uani 1 1 d . . . H10A H -0.3466 0.0110 0.3205 0.035 Uiso 1 1 calc R . . H10B H -0.3955 -0.0131 0.3963 0.035 Uiso 1 1 calc R . . C9 C -0.24356(17) -0.11090(15) 0.37074(12) 0.0288(5) Uani 1 1 d . . . H9A H -0.2754 -0.1536 0.4008 0.035 Uiso 1 1 calc R . . H9B H -0.2306 -0.1311 0.3235 0.035 Uiso 1 1 calc R . . C8 C -0.22937(17) 0.48159(13) 0.24406(12) 0.0263(5) Uani 1 1 d . . . H8A H -0.2409 0.5058 0.2899 0.032 Uiso 1 1 calc R . . H8B H -0.1929 0.5191 0.2119 0.032 Uiso 1 1 calc R . . C7 C 0.57081(16) -0.08167(14) 0.12406(12) 0.0232(5) Uani 1 1 d . . . H7A H 0.5756 -0.0869 0.0737 0.028 Uiso 1 1 calc R . . H7B H 0.5818 -0.1440 0.1483 0.028 Uiso 1 1 calc R . . C6 C -0.40008(19) 0.42705(17) 0.26199(14) 0.0373(6) Uani 1 1 d . . . H6A H -0.4709 0.4660 0.2819 0.045 Uiso 1 1 calc R . . H6B H -0.4162 0.3867 0.2316 0.045 Uiso 1 1 calc R . . C5 C 0.66230(17) -0.04494(16) 0.14134(13) 0.0321(6) Uani 1 1 d . . . H5A H 0.7334 -0.0827 0.1208 0.038 Uiso 1 1 calc R . . H5B H 0.6671 -0.0520 0.1922 0.038 Uiso 1 1 calc R . . C4 C 0.3116(2) -0.32920(15) 0.36766(13) 0.0337(6) Uani 1 1 d . . . H4A H 0.3189 -0.3950 0.3808 0.040 Uiso 1 1 calc R . . H4B H 0.3001 -0.2985 0.4107 0.040 Uiso 1 1 calc R . . C3 C -0.3407(2) 0.49035(17) 0.21759(14) 0.0376(7) Uani 1 1 d . . . H3A H -0.3296 0.4743 0.1692 0.045 Uiso 1 1 calc R . . H3B H -0.3883 0.5553 0.2177 0.045 Uiso 1 1 calc R . . C2 C 0.21093(18) 0.45413(15) 0.01547(12) 0.0285(5) Uani 1 1 d . . . H2A H 0.1852 0.4152 -0.0112 0.034 Uiso 1 1 calc R . . H2B H 0.2517 0.4877 -0.0172 0.034 Uiso 1 1 calc R . . C1 C 0.42035(19) -0.32209(16) 0.32800(13) 0.0328(6) Uani 1 1 d . . . H1A H 0.4515 -0.2855 0.3534 0.039 Uiso 1 1 calc R . . H1B H 0.4741 -0.3847 0.3272 0.039 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 Ca1 0.02421(18) 0.02310(17) 0.0167(2) -0.00182(15) -0.00453(15) -0.00750(15) Ca2 0.02803(19) 0.03119(19) 0.0149(2) -0.00414(16) -0.00224(16) -0.01164(16) O10 0.0292(7) 0.0304(7) 0.0315(8) 0.0017(6) -0.0154(6) -0.0118(6) O2 0.0246(7) 0.0263(6) 0.0255(8) -0.0047(6) -0.0055(6) -0.0085(5) O9 0.0325(7) 0.0294(7) 0.0192(7) -0.0068(6) 0.0011(6) -0.0123(6) O4 0.0245(7) 0.0292(7) 0.0217(8) 0.0008(6) -0.0056(6) -0.0092(5) O8 0.0240(7) 0.0314(7) 0.0255(8) -0.0092(6) -0.0024(6) -0.0106(5) O7 0.0266(7) 0.0279(6) 0.0161(7) -0.0018(6) -0.0016(6) -0.0088(5) O6 0.0227(6) 0.0337(7) 0.0164(7) -0.0023(6) -0.0040(6) -0.0089(6) O5 0.0277(7) 0.0259(6) 0.0223(8) -0.0068(6) -0.0014(6) -0.0106(5) O3 0.0266(7) 0.0288(7) 0.0171(7) 0.0007(6) -0.0031(6) -0.0059(6) O1 0.0289(7) 0.0255(6) 0.0160(7) -0.0025(5) -0.0017(6) -0.0086(5) O1W 0.0462(9) 0.0307(7) 0.0315(9) -0.0062(7) -0.0140(7) -0.0080(7) O3W 0.0359(8) 0.0496(9) 0.0265(9) -0.0115(7) -0.0075(7) -0.0043(7) O2W 0.0317(7) 0.0285(7) 0.0269(8) -0.0021(6) -0.0112(6) -0.0058(6) O4W 0.0254(7) 0.0360(7) 0.0201(8) -0.0032(6) -0.0029(6) -0.0121(6) O5W 0.1001(18) 0.0787(15) 0.0782(17) -0.0135(13) -0.0318(14) -0.0157(14) O6W 0.0879(15) 0.0494(11) 0.108(2) 0.0065(12) -0.0360(14) -0.0264(11) O7W 0.0885(17) 0.0704(14) 0.0655(16) -0.0115(12) -0.0041(13) -0.0124(13) O8W 0.0577(12) 0.0538(11) 0.0853(16) -0.0139(11) -0.0047(12) -0.0162(10) O9W 0.0698(13) 0.0463(10) 0.0855(16) -0.0213(11) -0.0130(12) -0.0084(10) O10W 0.0577(11) 0.0446(10) 0.0485(12) -0.0047(9) 0.0129(9) -0.0098(9) O11W 0.0669(12) 0.0521(10) 0.0379(11) -0.0092(8) 0.0095(9) -0.0172(9) O12W 0.0567(10) 0.0488(9) 0.0412(11) -0.0015(8) -0.0054(9) -0.0255(8) O13W 0.0337(8) 0.0498(9) 0.0498(11) -0.0115(8) -0.0064(8) -0.0143(7) O14W 0.123(2) 0.111(2) 0.159(3) -0.063(2) -0.062(2) 0.025(2) O15W 0.0950(18) 0.0807(16) 0.124(2) -0.0229(16) -0.0239(18) -0.0244(15) O16W 0.1235(19) 0.1024(17) 0.0728(17) -0.0044(14) -0.0201(16) -0.0573(15) O17W 0.108(2) 0.0787(17) 0.0796(19) 0.0106(15) -0.0126(17) -0.0069(16) N01 0.0252(6) 0.0463(7) 0.0188(6) -0.0102(5) -0.0024(5) -0.0125(5) O01 0.0309(14) 0.112(3) 0.0403(18) -0.0252(17) 0.0132(13) -0.0277(16) O01' 0.0600(9) 0.0617(9) 0.0593(10) -0.0078(7) -0.0051(7) -0.0186(6) O02 0.0252(6) 0.0463(7) 0.0188(6) -0.0102(5) -0.0024(5) -0.0125(5) O02' 0.051(3) 0.165(5) 0.051(3) -0.054(3) -0.014(2) -0.032(3) O03 0.0252(6) 0.0463(7) 0.0188(6) -0.0102(5) -0.0024(5) -0.0125(5) O03' 0.015(4) 0.061(6) 0.087(8) -0.016(6) 0.003(5) 0.006(4) O03" 0.063(5) 0.144(9) 0.087(9) -0.037(7) 0.052(6) -0.074(6) N02 0.0370(10) 0.0402(10) 0.0299(11) -0.0063(8) -0.0042(8) -0.0149(8) O04 0.0628(10) 0.0876(11) 0.0680(14) -0.0212(10) -0.0001(10) -0.0550(9) O05 0.0514(11) 0.0411(9) 0.0574(12) -0.0099(9) -0.0107(10) 0.0004(8) O06 0.0441(9) 0.0323(8) 0.0710(13) -0.0011(8) -0.0226(9) -0.0120(7) N03 0.0458(12) 0.0474(12) 0.0713(18) 0.0043(12) -0.0030(12) -0.0193(10) O07 0.0857(15) 0.233(3) 0.088(2) -0.025(2) -0.0005(16) -0.0938(18) O08 0.0802(15) 0.0889(15) 0.0577(15) -0.0082(12) 0.0017(12) -0.0319(13) O09 0.0387(10) 0.0603(12) 0.0766(16) 0.0058(11) 0.0053(11) -0.0068(9) N04 0.0413(12) 0.0482(12) 0.0743(18) -0.0093(12) -0.0005(12) -0.0166(10) O010 0.288(3) 0.1285(18) 0.157(4) 0.011(2) -0.004(3) -0.1591(19) O011 0.0855(15) 0.166(2) 0.091(2) 0.0080(19) 0.0023(16) -0.0760(16) O012 0.0899(19) 0.109(2) 0.147(3) -0.0650(19) -0.0559(18) 0.0332(17) N20 0.0180(7) 0.0272(8) 0.0180(9) -0.0022(7) -0.0017(6) -0.0072(6) N19 0.0205(7) 0.0221(7) 0.0160(8) -0.0001(6) -0.0034(6) -0.0053(6) N18 0.0193(7) 0.0240(7) 0.0178(9) -0.0018(6) -0.0014(6) -0.0079(6) N17 0.0215(7) 0.0219(7) 0.0174(9) -0.0001(6) -0.0029(7) -0.0082(6) N16 0.0223(8) 0.0254(7) 0.0163(9) -0.0005(6) -0.0014(7) -0.0092(6) N15 0.0225(8) 0.0213(7) 0.0158(8) -0.0018(6) -0.0008(7) -0.0061(6) N14 0.0211(7) 0.0221(7) 0.0169(8) -0.0032(6) 0.0005(6) -0.0083(6) N13 0.0233(8) 0.0186(7) 0.0139(8) -0.0007(6) -0.0001(6) -0.0066(6) N12 0.0221(8) 0.0209(7) 0.0149(8) -0.0030(6) 0.0020(6) -0.0056(6) N11 0.0212(7) 0.0216(7) 0.0155(8) -0.0027(6) -0.0003(6) -0.0063(6) N10 0.0195(7) 0.0231(7) 0.0196(9) -0.0001(6) -0.0049(6) -0.0080(6) N9 0.0204(7) 0.0198(7) 0.0196(9) -0.0037(6) -0.0013(7) -0.0055(6) N8 0.0225(8) 0.0202(7) 0.0184(9) -0.0024(6) -0.0028(7) -0.0070(6) N7 0.0233(8) 0.0247(7) 0.0150(8) -0.0004(6) -0.0016(7) -0.0069(6) N6 0.0187(7) 0.0233(7) 0.0184(9) -0.0048(6) 0.0006(6) -0.0075(6) N5 0.0189(7) 0.0256(7) 0.0155(8) -0.0009(6) -0.0008(6) -0.0065(6) N4 0.0239(8) 0.0201(7) 0.0165(8) -0.0004(6) -0.0028(7) -0.0089(6) N3 0.0191(7) 0.0229(7) 0.0206(9) -0.0015(6) -0.0047(7) -0.0084(6) N2 0.0243(8) 0.0215(7) 0.0152(8) -0.0014(6) -0.0003(7) -0.0082(6) N1 0.0207(7) 0.0239(7) 0.0170(8) -0.0037(6) -0.0016(6) -0.0080(6) C50 0.0208(9) 0.0179(8) 0.0175(10) 0.0027(7) -0.0055(8) -0.0040(7) C49 0.0180(8) 0.0205(8) 0.0215(11) -0.0013(7) 0.0002(8) -0.0093(7) C48 0.0224(9) 0.0207(8) 0.0168(10) -0.0021(7) 0.0024(8) -0.0071(7) C47 0.0178(8) 0.0214(8) 0.0175(10) 0.0001(8) -0.0036(7) -0.0047(7) C46 0.0219(9) 0.0190(8) 0.0201(10) -0.0054(7) -0.0003(8) -0.0068(7) C45 0.0226(9) 0.0205(8) 0.0167(10) -0.0064(7) 0.0011(8) -0.0055(7) C44 0.0217(9) 0.0196(8) 0.0195(10) -0.0013(7) -0.0031(8) -0.0088(7) C43 0.0159(8) 0.0235(8) 0.0194(10) -0.0033(8) -0.0017(7) -0.0060(7) C42 0.0198(9) 0.0258(9) 0.0157(10) -0.0055(8) 0.0003(8) -0.0061(7) C41 0.0208(9) 0.0201(8) 0.0165(10) -0.0022(7) -0.0031(7) -0.0067(7) C40 0.0169(8) 0.0217(8) 0.0163(10) -0.0016(7) -0.0006(7) -0.0066(7) C39 0.0196(8) 0.0195(8) 0.0146(10) 0.0010(7) -0.0015(7) -0.0060(7) C38 0.0195(8) 0.0231(8) 0.0202(10) -0.0024(7) -0.0039(8) -0.0091(7) C37 0.0206(9) 0.0213(8) 0.0196(10) -0.0058(7) 0.0009(8) -0.0074(7) C36 0.0233(9) 0.0279(9) 0.0205(11) -0.0005(8) 0.0010(8) -0.0121(7) C35 0.0266(10) 0.0212(8) 0.0250(11) -0.0011(8) -0.0023(8) -0.0083(7) C34 0.0206(9) 0.0233(9) 0.0142(10) -0.0010(7) -0.0009(7) -0.0045(7) C33 0.0198(9) 0.0212(8) 0.0160(10) -0.0023(7) 0.0001(8) -0.0057(7) C32 0.0229(9) 0.0240(8) 0.0138(10) -0.0008(7) 0.0020(8) -0.0092(7) C31 0.0241(9) 0.0223(8) 0.0197(10) -0.0044(8) 0.0004(8) -0.0097(7) C30 0.0214(9) 0.0247(9) 0.0205(11) 0.0000(8) 0.0023(8) -0.0075(7) C29 0.0209(9) 0.0279(9) 0.0226(11) -0.0029(8) 0.0041(8) -0.0092(8) C28 0.0212(9) 0.0216(8) 0.0146(10) 0.0024(7) -0.0031(7) -0.0054(7) C27 0.0235(9) 0.0222(8) 0.0145(10) 0.0023(7) -0.0031(8) -0.0080(7) C26 0.0196(9) 0.0219(8) 0.0226(11) -0.0011(8) -0.0047(8) -0.0082(7) C25 0.0209(9) 0.0213(8) 0.0175(10) -0.0049(7) 0.0000(8) -0.0083(7) C24 0.0216(9) 0.0206(8) 0.0164(10) 0.0006(7) -0.0027(8) -0.0047(7) C23 0.0192(9) 0.0368(10) 0.0427(14) -0.0109(10) -0.0002(9) -0.0108(8) C22 0.0199(9) 0.0190(8) 0.0157(10) -0.0008(7) -0.0008(7) -0.0059(7) C21 0.0159(8) 0.0240(8) 0.0166(10) -0.0016(7) -0.0016(7) -0.0069(7) C20 0.0351(11) 0.0255(9) 0.0283(12) 0.0054(9) -0.0057(9) -0.0105(8) C19 0.0214(9) 0.0267(9) 0.0262(11) -0.0050(8) 0.0023(8) -0.0059(8) C18 0.0210(9) 0.0210(8) 0.0171(10) -0.0011(7) -0.0027(8) -0.0074(7) C17 0.0216(9) 0.0217(8) 0.0164(10) -0.0002(7) -0.0012(8) -0.0088(7) C16 0.0232(10) 0.0238(9) 0.0274(12) -0.0053(8) 0.0009(9) -0.0032(8) C15 0.0257(9) 0.0220(8) 0.0206(11) 0.0001(8) 0.0014(8) -0.0092(7) C14 0.0215(9) 0.0205(8) 0.0179(10) -0.0020(7) -0.0011(8) -0.0056(7) C13 0.0180(9) 0.0224(8) 0.0185(10) -0.0007(8) -0.0024(8) -0.0051(7) C12 0.0289(10) 0.0203(9) 0.0290(12) -0.0020(8) 0.0014(9) -0.0087(8) C11 0.0193(9) 0.0190(8) 0.0178(10) -0.0017(7) -0.0006(7) -0.0052(7) C10 0.0251(10) 0.0354(10) 0.0289(12) -0.0004(9) -0.0014(9) -0.0146(8) C9 0.0300(10) 0.0321(10) 0.0291(12) -0.0044(9) 0.0027(9) -0.0172(8) C8 0.0281(10) 0.0180(8) 0.0295(12) -0.0016(8) 0.0010(9) -0.0040(8) C7 0.0200(9) 0.0241(9) 0.0230(11) -0.0039(8) 0.0007(8) -0.0033(7) C6 0.0245(11) 0.0333(11) 0.0495(15) -0.0024(11) -0.0048(11) -0.0027(9) C5 0.0196(10) 0.0432(12) 0.0321(13) -0.0007(10) -0.0027(9) -0.0087(9) C4 0.0392(12) 0.0248(10) 0.0312(13) 0.0061(9) -0.0012(10) -0.0053(9) C3 0.0305(12) 0.0351(12) 0.0384(14) 0.0022(11) -0.0039(10) 0.0001(10) C2 0.0303(10) 0.0312(10) 0.0232(11) 0.0055(9) -0.0007(9) -0.0120(8) C1 0.0308(11) 0.0266(10) 0.0347(13) 0.0036(9) -0.0053(10) -0.0016(9) _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 Ca1 O2W 2.3824(15) . ? Ca1 O01' 2.385(6) . ? Ca1 O1W 2.4103(17) . ? Ca1 O03 2.439(3) . ? Ca1 O5 2.4458(14) . ? Ca1 O3 2.4688(15) . ? Ca1 O4 2.5164(14) . ? Ca1 O2 2.6069(15) . ? Ca1 O1 2.6319(14) . ? Ca2 O3W 2.3727(17) . ? Ca2 O02' 2.387(5) . ? Ca2 O7 2.4163(15) . ? Ca2 O02 2.436(3) . ? Ca2 O9 2.4891(14) . ? Ca2 O4W 2.5590(15) 2 ? Ca2 O4W 2.6023(16) . ? Ca2 O6 2.6038(14) . ? Ca2 O8 2.6764(16) . ? O10 C42 1.228(3) . ? O2 C32 1.230(3) . ? O9 C47 1.218(3) . ? O4 C45 1.232(2) . ? O8 C27 1.232(3) . ? O7 C49 1.233(2) . ? O6 C46 1.233(2) . ? O5 C50 1.226(3) . ? O3 C44 1.229(2) . ? O1 C43 1.231(2) . ? O4W Ca2 2.5590(15) 2 ? N01 O02' 1.179(6) . ? N01 O03 1.224(3) . ? N01 O01' 1.233(6) . ? N01 O02 1.243(3) . ? N01 O01 1.249(3) . ? N01 O03" 1.252(11) . ? N01 O03' 1.253(9) . ? O01 O01' 1.176(7) . ? O01 O02' 1.425(6) . ? O01' O03 1.265(6) . ? O02 O02' 0.973(6) . ? O02 O03" 1.460(14) . ? O02 O03' 1.459(11) . ? O03 O03" 1.097(14) . ? O03 O03' 1.235(12) . ? O03' O03" 0.963(17) . ? N02 O04 1.223(3) . ? N02 O06 1.242(3) . ? N02 O05 1.264(3) . ? N03 O07 1.235(4) . ? N03 O09 1.239(3) . ? N03 O08 1.243(4) . ? N04 O010 1.163(4) . ? N04 O011 1.187(4) . ? N04 O012 1.217(4) . ? N20 C46 1.361(3) . ? N20 C37 1.447(3) . ? N20 C11 1.464(3) . ? N19 C44 1.361(3) . ? N19 C38 1.439(2) . ? N19 C18 1.454(3) . ? N18 C27 1.376(3) . ? N18 C28 1.450(2) . ? N18 C17 1.461(3) . ? N17 C45 1.361(3) . ? N17 C48 1.452(3) . ? N17 C39 1.466(2) . ? N16 C45 1.362(3) . ? N16 C31 1.445(3) . ? N16 C14 1.455(3) . ? N15 C43 1.361(3) . ? N15 C40 1.457(3) . ? N15 C38 1.460(3) . ? N14 C50 1.359(3) . ? N14 C24 1.449(3) . ? N14 C11 1.451(3) . ? N13 C49 1.358(2) . ? N13 C26 1.452(2) . ? N13 C22 1.461(3) . ? N12 C49 1.359(2) . ? N12 C37 1.450(2) . ? N12 C33 1.463(3) . ? N11 C43 1.361(3) . ? N11 C13 1.448(2) . ? N11 C21 1.459(3) . ? N10 C42 1.363(3) . ? N10 C34 1.445(2) . ? N10 C40 1.458(3) . ? N9 C32 1.363(3) . ? N9 C24 1.442(2) . ? N9 C33 1.463(3) . ? N8 C32 1.370(2) . ? N8 C48 1.451(2) . ? N8 C22 1.461(3) . ? N7 C44 1.364(2) . ? N7 C31 1.454(3) . ? N7 C17 1.471(3) . ? N6 C50 1.361(3) . ? N6 C13 1.453(3) . ? N6 C41 1.462(3) . ? N5 C46 1.365(3) . ? N5 C25 1.450(3) . ? N5 C41 1.456(3) . ? N4 C47 1.360(3) . ? N4 C26 1.449(3) . ? N4 C39 1.458(3) . ? N3 C42 1.359(2) . ? N3 C25 1.450(3) . ? N3 C21 1.463(3) . ? N2 C47 1.370(3) . ? N2 C28 1.451(3) . ? N2 C14 1.459(3) . ? N1 C27 1.356(3) . ? N1 C34 1.454(2) . ? N1 C18 1.468(3) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C41 C16 1.525(3) . ? C41 C11 1.582(3) . ? C40 C29 1.531(3) . ? C40 C21 1.577(3) . ? C39 C19 1.524(3) . ? C39 C14 1.580(3) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C36 C2 1.522(3) . ? C36 C18 1.527(3) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C35 C17 1.524(3) . ? C35 C20 1.534(3) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C33 C15 1.517(3) . ? C33 C22 1.578(2) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C30 C22 1.516(3) . ? C30 C10 1.523(3) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C29 C23 1.527(3) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C23 C5 1.541(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C21 C7 1.527(3) . ? C20 C2 1.538(3) . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C19 C6 1.523(3) . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C18 C17 1.578(3) . ? C16 C1 1.533(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C15 C9 1.532(3) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C14 C8 1.524(3) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C12 C11 1.527(3) . ? C12 C4 1.530(3) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C10 C9 1.550(3) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C8 C3 1.518(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C7 C5 1.528(3) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C6 C3 1.545(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C4 C1 1.548(3) . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? 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 O2W Ca1 O01' 151.10(13) . . ? O2W Ca1 O1W 70.82(5) . . ? O01' Ca1 O1W 136.61(13) . . ? O2W Ca1 O03 132.87(7) . . ? O01' Ca1 O03 30.37(14) . . ? O1W Ca1 O03 148.21(7) . . ? O2W Ca1 O5 66.86(5) . . ? O01' Ca1 O5 84.24(13) . . ? O1W Ca1 O5 135.25(5) . . ? O03 Ca1 O5 75.62(7) . . ? O2W Ca1 O3 116.81(6) . . ? O01' Ca1 O3 84.23(14) . . ? O1W Ca1 O3 76.30(5) . . ? O03 Ca1 O3 73.50(7) . . ? O5 Ca1 O3 136.66(5) . . ? O2W Ca1 O4 133.82(5) . . ? O01' Ca1 O4 68.34(13) . . ? O1W Ca1 O4 69.21(5) . . ? O03 Ca1 O4 93.14(7) . . ? O5 Ca1 O4 136.99(5) . . ? O3 Ca1 O4 74.58(5) . . ? O2W Ca1 O2 98.58(5) . . ? O01' Ca1 O2 70.47(14) . . ? O1W Ca1 O2 101.61(6) . . ? O03 Ca1 O2 95.49(7) . . ? O5 Ca1 O2 71.61(5) . . ? O3 Ca1 O2 140.63(5) . . ? O4 Ca1 O2 68.31(5) . . ? O2W Ca1 O1 75.18(5) . . ? O01' Ca1 O1 96.73(14) . . ? O1W Ca1 O1 111.09(6) . . ? O03 Ca1 O1 66.36(7) . . ? O5 Ca1 O1 71.45(5) . . ? O3 Ca1 O1 68.66(4) . . ? O4 Ca1 O1 141.58(5) . . ? O2 Ca1 O1 141.87(5) . . ? O3W Ca2 O02' 137.51(16) . . ? O3W Ca2 O7 96.96(6) . . ? O02' Ca2 O7 71.46(17) . . ? O3W Ca2 O02 151.02(8) . . ? O02' Ca2 O02 23.24(14) . . ? O7 Ca2 O02 90.26(7) . . ? O3W Ca2 O9 68.94(5) . . ? O02' Ca2 O9 68.59(15) . . ? O7 Ca2 O9 72.44(5) . . ? O02 Ca2 O9 86.83(7) . . ? O3W Ca2 O4W 69.48(5) . 2 ? O02' Ca2 O4W 143.37(15) . 2 ? O7 Ca2 O4W 139.55(5) . 2 ? O02 Ca2 O4W 120.41(7) . 2 ? O9 Ca2 O4W 129.82(5) . 2 ? O3W Ca2 O4W 70.69(6) . . ? O02' Ca2 O4W 136.39(19) . . ? O7 Ca2 O4W 72.63(5) . . ? O02 Ca2 O4W 137.91(7) . . ? O9 Ca2 O4W 121.65(5) . . ? O4W Ca2 O4W 66.92(6) 2 . ? O3W Ca2 O6 136.27(6) . . ? O02' Ca2 O6 81.39(17) . . ? O7 Ca2 O6 74.68(5) . . ? O02 Ca2 O6 72.71(7) . . ? O9 Ca2 O6 140.91(5) . . ? O4W Ca2 O6 89.16(5) 2 . ? O4W Ca2 O6 65.82(5) . . ? O3W Ca2 O8 85.00(6) . . ? O02' Ca2 O8 79.60(19) . . ? O7 Ca2 O8 138.93(5) . . ? O02 Ca2 O8 71.52(7) . . ? O9 Ca2 O8 70.14(5) . . ? O4W Ca2 O8 79.50(5) 2 . ? O4W Ca2 O8 143.58(5) . . ? O6 Ca2 O8 129.43(5) . . ? C32 O2 Ca1 128.55(13) . . ? C47 O9 Ca2 137.50(13) . . ? C45 O4 Ca1 132.68(13) . . ? C27 O8 Ca2 132.17(13) . . ? C49 O7 Ca2 135.13(14) . . ? C46 O6 Ca2 133.98(13) . . ? C50 O5 Ca1 136.07(12) . . ? C44 O3 Ca1 132.21(14) . . ? C43 O1 Ca1 128.20(13) . . ? Ca2 O4W Ca2 113.08(6) 2 . ? O02' N01 O03 168.9(4) . . ? O02' N01 O01' 128.2(4) . . ? O03 N01 O01' 62.0(3) . . ? O02' N01 O02 47.3(3) . . ? O03 N01 O02 122.3(2) . . ? O01' N01 O02 174.5(3) . . ? O02' N01 O01 71.8(3) . . ? O03 N01 O01 118.5(2) . . ? O01' N01 O01 56.6(3) . . ? O02 N01 O01 119.1(2) . . ? O02' N01 O03" 116.3(8) . . ? O03 N01 O03" 52.6(7) . . ? O01' N01 O03" 111.5(8) . . ? O02 N01 O03" 71.6(7) . . ? O01 N01 O03" 160.0(8) . . ? O02' N01 O03' 113.5(7) . . ? O03 N01 O03' 59.8(6) . . ? O01' N01 O03' 113.9(6) . . ? O02 N01 O03' 71.5(6) . . ? O01 N01 O03' 151.2(6) . . ? O03" N01 O03' 45.2(8) . . ? O01' O01 N01 61.0(3) . . ? O01' O01 O02' 112.7(4) . . ? N01 O01 O02' 51.8(3) . . ? O01 O01' N01 62.4(3) . . ? O01 O01' O03 121.1(5) . . ? N01 O01' O03 58.7(3) . . ? O01 O01' Ca1 161.3(4) . . ? N01 O01' Ca1 135.7(4) . . ? O03 O01' Ca1 77.2(3) . . ? O02' O02 N01 62.9(4) . . ? O02' O02 O03" 114.7(6) . . ? N01 O02 O03" 54.5(5) . . ? O02' O02 O03' 112.0(6) . . ? N01 O02 O03' 54.5(4) . . ? O03" O02 O03' 38.5(7) . . ? O02' O02 Ca2 75.6(4) . . ? N01 O02 Ca2 138.39(18) . . ? O03" O02 Ca2 162.7(6) . . ? O03' O02 Ca2 153.0(5) . . ? O02 O02' N01 69.8(4) . . ? O02 O02' O01 126.2(5) . . ? N01 O02' O01 56.4(3) . . ? O02 O02' Ca2 81.2(4) . . ? N01 O02' Ca2 150.9(4) . . ? O01 O02' Ca2 152.4(4) . . ? O03" O03 N01 65.1(6) . . ? O03" O03 O03' 48.3(9) . . ? N01 O03 O03' 61.3(4) . . ? O03" O03 O01' 120.7(7) . . ? N01 O03 O01' 59.4(3) . . ? O03' O03 O01' 112.9(6) . . ? O03" O03 Ca1 158.5(8) . . ? N01 O03 Ca1 131.64(18) . . ? O03' O03 Ca1 146.7(5) . . ? O01' O03 Ca1 72.4(3) . . ? O03" O03' O03 58.3(11) . . ? O03" O03' N01 67.4(8) . . ? O03 O03' N01 58.9(5) . . ? O03" O03' O02 70.8(11) . . ? O03 O03' O02 106.3(6) . . ? N01 O03' O02 53.9(4) . . ? O03' O03" O03 73.4(12) . . ? O03' O03" N01 67.4(9) . . ? O03 O03" N01 62.4(6) . . ? O03' O03" O02 70.7(11) . . ? O03 O03" O02 114.6(9) . . ? N01 O03" O02 53.9(5) . . ? O04 N02 O06 121.4(2) . . ? O04 N02 O05 120.3(2) . . ? O06 N02 O05 118.3(2) . . ? O07 N03 O09 119.9(3) . . ? O07 N03 O08 119.1(3) . . ? O09 N03 O08 121.0(3) . . ? O010 N04 O011 121.9(4) . . ? O010 N04 O012 119.5(4) . . ? O011 N04 O012 118.6(3) . . ? C46 N20 C37 122.06(17) . . ? C46 N20 C11 112.87(16) . . ? C37 N20 C11 124.91(16) . . ? C44 N19 C38 122.21(16) . . ? C44 N19 C18 112.66(15) . . ? C38 N19 C18 125.07(16) . . ? C27 N18 C28 121.94(18) . . ? C27 N18 C17 112.44(15) . . ? C28 N18 C17 124.87(16) . . ? C45 N17 C48 121.72(16) . . ? C45 N17 C39 112.42(16) . . ? C48 N17 C39 125.84(17) . . ? C45 N16 C31 121.44(17) . . ? C45 N16 C14 112.85(17) . . ? C31 N16 C14 125.38(16) . . ? C43 N15 C40 113.09(16) . . ? C43 N15 C38 121.52(17) . . ? C40 N15 C38 125.39(16) . . ? C50 N14 C24 121.31(17) . . ? C50 N14 C11 112.85(16) . . ? C24 N14 C11 125.83(17) . . ? C49 N13 C26 121.63(17) . . ? C49 N13 C22 113.24(15) . . ? C26 N13 C22 125.04(15) . . ? C49 N12 C37 121.37(17) . . ? C49 N12 C33 112.64(15) . . ? C37 N12 C33 125.91(15) . . ? C43 N11 C13 121.32(17) . . ? C43 N11 C21 113.08(16) . . ? C13 N11 C21 125.60(16) . . ? C42 N10 C34 121.33(17) . . ? C42 N10 C40 112.65(15) . . ? C34 N10 C40 126.01(17) . . ? C32 N9 C24 121.32(17) . . ? C32 N9 C33 113.27(15) . . ? C24 N9 C33 125.34(16) . . ? C32 N8 C48 121.46(18) . . ? C32 N8 C22 113.36(15) . . ? C48 N8 C22 125.14(15) . . ? C44 N7 C31 120.34(17) . . ? C44 N7 C17 112.26(16) . . ? C31 N7 C17 125.16(15) . . ? C50 N6 C13 121.44(17) . . ? C50 N6 C41 112.52(16) . . ? C13 N6 C41 125.94(16) . . ? C46 N5 C25 122.26(16) . . ? C46 N5 C41 112.90(16) . . ? C25 N5 C41 124.83(16) . . ? C47 N4 C26 120.62(17) . . ? C47 N4 C39 113.32(16) . . ? C26 N4 C39 126.01(16) . . ? C42 N3 C25 121.71(17) . . ? C42 N3 C21 112.75(16) . . ? C25 N3 C21 125.50(15) . . ? C47 N2 C28 119.97(17) . . ? C47 N2 C14 112.75(16) . . ? C28 N2 C14 126.54(17) . . ? C27 N1 C34 121.67(17) . . ? C27 N1 C18 113.26(15) . . ? C34 N1 C18 124.48(16) . . ? O5 C50 N14 125.20(18) . . ? O5 C50 N6 125.52(19) . . ? N14 C50 N6 109.26(17) . . ? O7 C49 N13 126.12(17) . . ? O7 C49 N12 124.76(17) . . ? N13 C49 N12 109.04(17) . . ? N8 C48 N17 114.60(16) . . ? N8 C48 H48A 108.6 . . ? N17 C48 H48A 108.6 . . ? N8 C48 H48B 108.6 . . ? N17 C48 H48B 108.6 . . ? H48A C48 H48B 107.6 . . ? O9 C47 N4 126.20(19) . . ? O9 C47 N2 125.12(19) . . ? N4 C47 N2 108.64(17) . . ? O6 C46 N20 125.27(18) . . ? O6 C46 N5 125.76(18) . . ? N20 C46 N5 108.96(17) . . ? O4 C45 N17 126.00(18) . . ? O4 C45 N16 124.76(19) . . ? N17 C45 N16 109.20(17) . . ? O3 C44 N19 125.92(17) . . ? O3 C44 N7 124.70(18) . . ? N19 C44 N7 109.37(17) . . ? O1 C43 N11 125.13(18) . . ? O1 C43 N15 126.13(18) . . ? N11 C43 N15 108.64(17) . . ? O10 C42 N3 125.49(19) . . ? O10 C42 N10 125.18(18) . . ? N3 C42 N10 109.21(17) . . ? N5 C41 N6 112.66(16) . . ? N5 C41 C16 113.00(16) . . ? N6 C41 C16 112.58(16) . . ? N5 C41 C11 102.76(15) . . ? N6 C41 C11 102.44(15) . . ? C16 C41 C11 112.51(16) . . ? N15 C40 N10 113.93(15) . . ? N15 C40 C29 112.15(17) . . ? N10 C40 C29 112.59(16) . . ? N15 C40 C21 102.61(15) . . ? N10 C40 C21 102.83(16) . . ? C29 C40 C21 111.90(15) . . ? N4 C39 N17 112.82(14) . . ? N4 C39 C19 112.68(17) . . ? N17 C39 C19 112.69(16) . . ? N4 C39 C14 102.44(15) . . ? N17 C39 C14 102.60(16) . . ? C19 C39 C14 112.74(15) . . ? N19 C38 N15 114.57(17) . . ? N19 C38 H38A 108.6 . . ? N15 C38 H38A 108.6 . . ? N19 C38 H38B 108.6 . . ? N15 C38 H38B 108.6 . . ? H38A C38 H38B 107.6 . . ? N20 C37 N12 114.67(17) . . ? N20 C37 H37A 108.6 . . ? N12 C37 H37A 108.6 . . ? N20 C37 H37B 108.6 . . ? N12 C37 H37B 108.6 . . ? H37A C37 H37B 107.6 . . ? C2 C36 C18 109.59(17) . . ? C2 C36 H36A 109.8 . . ? C18 C36 H36A 109.8 . . ? C2 C36 H36B 109.8 . . ? C18 C36 H36B 109.8 . . ? H36A C36 H36B 108.2 . . ? C17 C35 C20 113.39(17) . . ? C17 C35 H35A 108.9 . . ? C20 C35 H35A 108.9 . . ? C17 C35 H35B 108.9 . . ? C20 C35 H35B 108.9 . . ? H35A C35 H35B 107.7 . . ? N10 C34 N1 114.53(16) . . ? N10 C34 H34A 108.6 . . ? N1 C34 H34A 108.6 . . ? N10 C34 H34B 108.6 . . ? N1 C34 H34B 108.6 . . ? H34A C34 H34B 107.6 . . ? N9 C33 N12 112.51(16) . . ? N9 C33 C15 113.81(16) . . ? N12 C33 C15 112.27(17) . . ? N9 C33 C22 102.72(15) . . ? N12 C33 C22 102.84(14) . . ? C15 C33 C22 111.73(15) . . ? O2 C32 N9 125.86(17) . . ? O2 C32 N8 125.90(18) . . ? N9 C32 N8 108.19(18) . . ? N16 C31 N7 114.16(17) . . ? N16 C31 H31A 108.7 . . ? N7 C31 H31A 108.7 . . ? N16 C31 H31B 108.7 . . ? N7 C31 H31B 108.7 . . ? H31A C31 H31B 107.6 . . ? C22 C30 C10 110.42(17) . . ? C22 C30 H30A 109.6 . . ? C10 C30 H30A 109.6 . . ? C22 C30 H30B 109.6 . . ? C10 C30 H30B 109.6 . . ? H30A C30 H30B 108.1 . . ? C23 C29 C40 110.51(17) . . ? C23 C29 H29A 109.5 . . ? C40 C29 H29A 109.5 . . ? C23 C29 H29B 109.5 . . ? C40 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? N18 C28 N2 115.57(15) . . ? N18 C28 H28A 108.4 . . ? N2 C28 H28A 108.4 . . ? N18 C28 H28B 108.4 . . ? N2 C28 H28B 108.4 . . ? H28A C28 H28B 107.4 . . ? O8 C27 N1 126.19(18) . . ? O8 C27 N18 125.06(18) . . ? N1 C27 N18 108.71(18) . . ? N4 C26 N13 114.47(16) . . ? N4 C26 H26A 108.6 . . ? N13 C26 H26A 108.6 . . ? N4 C26 H26B 108.6 . . ? N13 C26 H26B 108.6 . . ? H26A C26 H26B 107.6 . . ? N5 C25 N3 114.26(16) . . ? N5 C25 H25A 108.7 . . ? N3 C25 H25A 108.7 . . ? N5 C25 H25B 108.7 . . ? N3 C25 H25B 108.7 . . ? H25A C25 H25B 107.6 . . ? N9 C24 N14 114.99(16) . . ? N9 C24 H24A 108.5 . . ? N14 C24 H24A 108.5 . . ? N9 C24 H24B 108.5 . . ? N14 C24 H24B 108.5 . . ? H24A C24 H24B 107.5 . . ? C29 C23 C5 112.89(19) . . ? C29 C23 H23A 109.0 . . ? C5 C23 H23A 109.0 . . ? C29 C23 H23B 109.0 . . ? C5 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? N13 C22 N8 113.48(16) . . ? N13 C22 C30 112.20(16) . . ? N8 C22 C30 113.10(16) . . ? N13 C22 C33 102.23(15) . . ? N8 C22 C33 102.37(15) . . ? C30 C22 C33 112.53(16) . . ? N11 C21 N3 113.78(16) . . ? N11 C21 C7 112.21(16) . . ? N3 C21 C7 112.42(17) . . ? N11 C21 C40 102.51(15) . . ? N3 C21 C40 102.55(14) . . ? C7 C21 C40 112.56(16) . . ? C35 C20 C2 113.59(17) . . ? C35 C20 H20A 108.8 . . ? C2 C20 H20A 108.8 . . ? C35 C20 H20B 108.8 . . ? C2 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C6 C19 C39 110.89(18) . . ? C6 C19 H19A 109.5 . . ? C39 C19 H19A 109.5 . . ? C6 C19 H19B 109.5 . . ? C39 C19 H19B 109.5 . . ? H19A C19 H19B 108.0 . . ? N19 C18 N1 112.67(15) . . ? N19 C18 C36 113.48(17) . . ? N1 C18 C36 112.23(17) . . ? N19 C18 C17 103.02(15) . . ? N1 C18 C17 102.23(15) . . ? C36 C18 C17 112.29(15) . . ? N18 C17 N7 112.36(16) . . ? N18 C17 C35 113.87(16) . . ? N7 C17 C35 111.70(17) . . ? N18 C17 C18 102.87(15) . . ? N7 C17 C18 102.22(14) . . ? C35 C17 C18 112.92(16) . . ? C41 C16 C1 110.10(17) . . ? C41 C16 H16A 109.6 . . ? C1 C16 H16A 109.6 . . ? C41 C16 H16B 109.6 . . ? C1 C16 H16B 109.6 . . ? H16A C16 H16B 108.2 . . ? C33 C15 C9 111.36(17) . . ? C33 C15 H15A 109.4 . . ? C9 C15 H15A 109.4 . . ? C33 C15 H15B 109.4 . . ? C9 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? N16 C14 N2 112.60(15) . . ? N16 C14 C8 113.03(18) . . ? N2 C14 C8 113.05(17) . . ? N16 C14 C39 102.66(15) . . ? N2 C14 C39 102.77(16) . . ? C8 C14 C39 111.76(16) . . ? N11 C13 N6 114.48(15) . . ? N11 C13 H13A 108.6 . . ? N6 C13 H13A 108.6 . . ? N11 C13 H13B 108.6 . . ? N6 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? C11 C12 C4 110.76(19) . . ? C11 C12 H12A 109.5 . . ? C4 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? C4 C12 H12B 109.5 . . ? H12A C12 H12B 108.1 . . ? N14 C11 N20 112.41(14) . . ? N14 C11 C12 113.17(17) . . ? N20 C11 C12 112.99(17) . . ? N14 C11 C41 102.76(16) . . ? N20 C11 C41 102.45(15) . . ? C12 C11 C41 112.07(15) . . ? C30 C10 C9 112.70(18) . . ? C30 C10 H10A 109.1 . . ? C9 C10 H10A 109.1 . . ? C30 C10 H10B 109.1 . . ? C9 C10 H10B 109.1 . . ? H10A C10 H10B 107.8 . . ? C15 C9 C10 112.35(18) . . ? C15 C9 H9A 109.1 . . ? C10 C9 H9A 109.1 . . ? C15 C9 H9B 109.1 . . ? C10 C9 H9B 109.1 . . ? H9A C9 H9B 107.9 . . ? C3 C8 C14 111.20(19) . . ? C3 C8 H8A 109.4 . . ? C14 C8 H8A 109.4 . . ? C3 C8 H8B 109.4 . . ? C14 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C21 C7 C5 111.64(17) . . ? C21 C7 H7A 109.3 . . ? C5 C7 H7A 109.3 . . ? C21 C7 H7B 109.3 . . ? C5 C7 H7B 109.3 . . ? H7A C7 H7B 108.0 . . ? C19 C6 C3 113.1(2) . . ? C19 C6 H6A 109.0 . . ? C3 C6 H6A 109.0 . . ? C19 C6 H6B 109.0 . . ? C3 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? C7 C5 C23 113.04(18) . . ? C7 C5 H5A 109.0 . . ? C23 C5 H5A 109.0 . . ? C7 C5 H5B 109.0 . . ? C23 C5 H5B 109.0 . . ? H5A C5 H5B 107.8 . . ? C12 C4 C1 112.65(19) . . ? C12 C4 H4A 109.1 . . ? C1 C4 H4A 109.1 . . ? C12 C4 H4B 109.1 . . ? C1 C4 H4B 109.1 . . ? H4A C4 H4B 107.8 . . ? C8 C3 C6 113.0(2) . . ? C8 C3 H3A 109.0 . . ? C6 C3 H3A 109.0 . . ? C8 C3 H3B 109.0 . . ? C6 C3 H3B 109.0 . . ? H3A C3 H3B 107.8 . . ? C36 C2 C20 111.38(18) . . ? C36 C2 H2A 109.4 . . ? C20 C2 H2A 109.4 . . ? C36 C2 H2B 109.4 . . ? C20 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C16 C1 C4 113.08(19) . . ? C16 C1 H1A 109.0 . . ? C4 C1 H1A 109.0 . . ? C16 C1 H1B 109.0 . . ? C4 C1 H1B 109.0 . . ? H1A C1 H1B 107.8 . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.052 _refine_diff_density_min -0.814 _refine_diff_density_rms 0.084 # Attachment '- compound 2.cif' data_p1 _database_code_depnum_ccdc_archive 'CCDC 856276' #TrackingRef '- compound 2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H82 N24 O32 Sr2' _chemical_formula_weight 1706.64 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' Sr Sr -1.5307 3.2498 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3443(7) _cell_length_b 15.8451(10) _cell_length_c 18.6881(12) _cell_angle_alpha 90.005(2) _cell_angle_beta 97.736(2) _cell_angle_gamma 103.096(2) _cell_volume 3240.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 5090 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 26.95 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.749 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1764 _exptl_absorpt_coefficient_mu 1.761 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.5858 _exptl_absorpt_correction_T_max 0.8034 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _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 'Bruker Smart Apex 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_% none _diffrn_reflns_number 36299 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0498 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.10 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12323 _reflns_number_gt 9286 _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 'Bruker SHELXTL' _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^)+(0.0789P)^2^+8.1015P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0021(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12323 _refine_ls_number_parameters 992 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0749 _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1512 _refine_ls_wR_factor_gt 0.1355 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.070 _refine_ls_shift/su_max 0.008 _refine_ls_shift/su_mean 0.001 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 Sr1 Sr 0.41738(3) 0.14549(2) 0.701799(17) 0.01693(8) Uani 1 1 d . . . Sr2 Sr 1.06490(3) 0.24543(2) 0.795126(17) 0.01806(8) Uani 1 1 d . . . O1 O 0.4916(2) 0.13213(16) 0.57499(13) 0.0190(6) Uani 1 1 d . . . O2 O 1.0122(2) 0.07364(16) 0.76294(13) 0.0192(6) Uani 1 1 d . . . O3 O 0.4543(2) 0.08366(16) 0.83322(13) 0.0196(6) Uani 1 1 d . . . O4 O 0.4695(2) 0.26789(16) 0.81412(13) 0.0178(6) Uani 1 1 d . . . O5 O 0.4948(2) 0.29991(16) 0.65918(13) 0.0188(6) Uani 1 1 d . . . O6 O 1.0318(2) 0.38131(16) 0.72764(13) 0.0204(6) Uani 1 1 d . . . O7 O 1.0002(2) 0.34222(16) 0.88519(13) 0.0177(6) Uani 1 1 d . . . O8 O 0.9910(2) 0.15728(16) 0.90850(13) 0.0187(6) Uani 1 1 d . . . O9 O 0.4702(2) -0.00525(16) 0.68580(13) 0.0186(6) Uani 1 1 d . . . O10 O 1.0330(2) 0.21083(17) 0.65089(13) 0.0217(6) Uani 1 1 d . . . N1 N 0.6647(3) 0.35269(19) 0.60323(15) 0.0169(7) Uani 1 1 d . . . N2 N 0.6504(3) 0.41439(19) 0.70745(15) 0.0166(7) Uani 1 1 d . . . N3 N 0.8865(3) 0.38931(19) 0.63059(15) 0.0166(7) Uani 1 1 d . . . N4 N 0.8711(3) 0.44599(19) 0.73663(15) 0.0160(7) Uani 1 1 d . . . N5 N 0.8495(2) 0.41952(18) 0.86356(15) 0.0147(6) Uani 1 1 d . . . N6 N 0.8340(2) 0.32042(18) 0.94780(15) 0.0146(6) Uani 1 1 d . . . N7 N 0.6136(2) 0.28628(18) 0.91537(15) 0.0144(6) Uani 1 1 d . . . N8 N 0.6288(2) 0.38906(18) 0.83385(15) 0.0150(6) Uani 1 1 d . . . N9 N 0.6052(3) 0.01228(18) 0.87256(15) 0.0153(6) Uani 1 1 d . . . N10 N 0.5973(2) 0.13124(18) 0.93368(14) 0.0136(6) Uani 1 1 d . . . N11 N 0.8201(3) 0.16442(19) 0.96128(15) 0.0160(7) Uani 1 1 d . . . N12 N 0.8265(3) 0.04090(18) 0.90696(15) 0.0156(6) Uani 1 1 d . . . N13 N 0.6183(3) -0.05625(19) 0.75818(15) 0.0158(6) Uani 1 1 d . . . N14 N 0.8626(3) -0.00120(19) 0.67455(15) 0.0171(7) Uani 1 1 d . . . N15 N 0.6421(3) -0.03102(19) 0.64363(15) 0.0168(7) Uani 1 1 d . . . N16 N 0.8398(3) -0.02174(19) 0.79012(15) 0.0164(7) Uani 1 1 d . . . N17 N 0.6561(2) 0.07889(19) 0.55098(15) 0.0157(7) Uani 1 1 d . . . N18 N 0.6630(3) 0.21908(19) 0.53743(15) 0.0166(7) Uani 1 1 d . . . N19 N 0.8765(3) 0.11123(19) 0.58489(15) 0.0165(7) Uani 1 1 d . . . N20 N 0.8848(3) 0.25189(19) 0.57091(15) 0.0170(7) Uani 1 1 d . . . N24 N 0.3261(4) 0.3683(4) 0.5604(3) 0.0791(15) Uani 1 1 d . . . O31 O 0.3059(6) 0.3089(4) 0.5155(2) 0.1172(19) Uani 1 1 d . . . O32 O 0.4140(5) 0.4240(4) 0.5513(4) 0.175(3) Uani 1 1 d D . . O1W O 0.2231(2) 0.03526(18) 0.71740(15) 0.0292(7) Uani 1 1 d . . . O2W O 0.2397(3) 0.1545(2) 0.58920(17) 0.0402(8) Uani 1 1 d . . . O3W O 1.2592(2) 0.25090(18) 0.72936(14) 0.0270(7) Uani 1 1 d . . . O10W O 1.1589(3) 0.2179(2) 1.04863(15) 0.0353(7) Uani 1 1 d . . . O5W O -0.0918(3) -0.3210(2) 0.84563(18) 0.0456(9) Uani 1 1 d . . . O6W O 0.4355(9) 0.5734(6) 0.6687(6) 0.125(4) Uani 0.60 1 d P . . O6W' O 0.4997(10) 0.5875(6) 0.5844(7) 0.104(5) Uani 0.40 1 d PD . . O7W O 1.4401(4) 0.5674(3) 0.8331(3) 0.0818(14) Uani 1 1 d . . . O8W O 0.1908(7) 0.5387(4) 0.6327(4) 0.140(3) Uani 1 1 d . . . O9W O 1.4067(3) 0.2972(3) 1.0703(2) 0.0643(12) Uani 1 1 d . . . C1 C 0.5946(3) 0.3506(2) 0.65728(18) 0.0156(8) Uani 1 1 d . . . C2 C 0.5625(3) 0.3101(2) 0.85046(18) 0.0141(7) Uani 1 1 d . . . C3 C 0.5446(3) 0.0775(2) 0.87466(18) 0.0158(8) Uani 1 1 d . . . C4 C 0.5674(3) -0.0276(2) 0.69537(18) 0.0151(8) Uani 1 1 d . . . C5 C 0.9137(3) 0.0225(2) 0.74446(18) 0.0165(8) Uani 1 1 d . . . C6 C 0.8880(3) 0.1245(2) 0.92350(17) 0.0158(8) Uani 1 1 d . . . C7 C 0.9030(3) 0.3580(2) 0.89670(17) 0.0144(7) Uani 1 1 d . . . C8 C 0.9380(3) 0.4027(2) 0.70136(19) 0.0171(8) Uani 1 1 d . . . C9 C 0.9388(3) 0.1932(2) 0.60740(18) 0.0162(8) Uani 1 1 d . . . C10 C 0.9178(3) 0.0361(2) 0.61313(18) 0.0175(8) Uani 1 1 d . . . H10A H 0.9009 -0.0085 0.5744 0.021 Uiso 1 1 calc R . . H10B H 1.0066 0.0527 0.6270 0.021 Uiso 1 1 calc R . . C11 C 0.6071(3) -0.0097(2) 0.56986(18) 0.0165(8) Uani 1 1 d . . . H11A H 0.5177 -0.0212 0.5605 0.020 Uiso 1 1 calc R . . H11B H 0.6332 -0.0487 0.5377 0.020 Uiso 1 1 calc R . . C12 C 0.5596(3) -0.0616(2) 0.82267(18) 0.0155(8) Uani 1 1 d . . . H12A H 0.5705 -0.1141 0.8479 0.019 Uiso 1 1 calc R . . H12B H 0.4717 -0.0674 0.8083 0.019 Uiso 1 1 calc R . . C13 C 0.8770(3) -0.0179(2) 0.86699(17) 0.0159(8) Uani 1 1 d . . . H13A H 0.9664 -0.0002 0.8763 0.019 Uiso 1 1 calc R . . H13B H 0.8527 -0.0763 0.8855 0.019 Uiso 1 1 calc R . . C14 C 0.5544(3) 0.2080(2) 0.94908(18) 0.0152(8) Uani 1 1 d . . . H14A H 0.5672 0.2186 1.0015 0.018 Uiso 1 1 calc R . . H14B H 0.4663 0.1966 0.9329 0.018 Uiso 1 1 calc R . . C15 C 0.8682(3) 0.2520(2) 0.99180(18) 0.0160(8) Uani 1 1 d . . . H15A H 0.8400 0.2553 1.0388 0.019 Uiso 1 1 calc R . . H15B H 0.9576 0.2629 1.0003 0.019 Uiso 1 1 calc R . . C16 C 0.5938(3) 0.4325(2) 0.76910(18) 0.0158(8) Uani 1 1 d . . . H16A H 0.6154 0.4952 0.7794 0.019 Uiso 1 1 calc R . . H16B H 0.5048 0.4151 0.7564 0.019 Uiso 1 1 calc R . . C17 C 0.9094(3) 0.4761(2) 0.81138(17) 0.0163(8) Uani 1 1 d . . . H17A H 0.8931 0.5337 0.8168 0.020 Uiso 1 1 calc R . . H17B H 0.9979 0.4820 0.8226 0.020 Uiso 1 1 calc R . . C18 C 0.6214(3) 0.2990(2) 0.53758(18) 0.0171(8) Uani 1 1 d . . . H18A H 0.5319 0.2849 0.5305 0.021 Uiso 1 1 calc R . . H18B H 0.6484 0.3329 0.4965 0.021 Uiso 1 1 calc R . . C19 C 0.9375(3) 0.3442(2) 0.57951(19) 0.0178(8) Uani 1 1 d . . . H19A H 1.0256 0.3529 0.5951 0.021 Uiso 1 1 calc R . . H19B H 0.9267 0.3704 0.5323 0.021 Uiso 1 1 calc R . . C20 C 0.5947(3) 0.1427(2) 0.55772(17) 0.0150(8) Uani 1 1 d . . . C21 C 0.7333(3) 0.5114(2) 0.91944(19) 0.0181(8) Uani 1 1 d . . . H21A H 0.7512 0.5553 0.8830 0.022 Uiso 1 1 calc R . . H21B H 0.6519 0.5108 0.9319 0.022 Uiso 1 1 calc R . . C22 C 0.8282(3) 0.5349(2) 0.9867(2) 0.0232(9) Uani 1 1 d . . . H22A H 0.8223 0.5904 1.0074 0.028 Uiso 1 1 calc R . . H22B H 0.9100 0.5424 0.9726 0.028 Uiso 1 1 calc R . . C23 C 0.8123(3) 0.4658(2) 1.0450(2) 0.0219(9) Uani 1 1 d . . . H23A H 0.8890 0.4470 1.0570 0.026 Uiso 1 1 calc R . . H23B H 0.7950 0.4918 1.0889 0.026 Uiso 1 1 calc R . . C24 C 0.7087(3) 0.3865(2) 1.02050(18) 0.0174(8) Uani 1 1 d . . . H24A H 0.7096 0.3414 1.0564 0.021 Uiso 1 1 calc R . . H24B H 0.6300 0.4029 1.0176 0.021 Uiso 1 1 calc R . . C25 C 0.6953(3) 0.0927(2) 1.05283(19) 0.0202(8) Uani 1 1 d . . . H25A H 0.7069 0.1489 1.0780 0.024 Uiso 1 1 calc R . . H25B H 0.6136 0.0585 1.0583 0.024 Uiso 1 1 calc R . . C26 C 0.7911(3) 0.0457(3) 1.08701(19) 0.0228(9) Uani 1 1 d . . . H26A H 0.7802 0.0352 1.1376 0.027 Uiso 1 1 calc R . . H26B H 0.8725 0.0830 1.0862 0.027 Uiso 1 1 calc R . . C27 C 0.7836(4) -0.0420(3) 1.0478(2) 0.0248(9) Uani 1 1 d . . . H27A H 0.8641 -0.0429 1.0346 0.030 Uiso 1 1 calc R . . H27B H 0.7622 -0.0892 1.0809 0.030 Uiso 1 1 calc R . . C28 C 0.6901(3) -0.0579(2) 0.98004(19) 0.0191(8) Uani 1 1 d . . . H28A H 0.6077 -0.0698 0.9938 0.023 Uiso 1 1 calc R . . H28B H 0.6984 -0.1089 0.9533 0.023 Uiso 1 1 calc R . . C29 C 0.7276(3) -0.1763(2) 0.7719(2) 0.0227(9) Uani 1 1 d . . . H29A H 0.7096 -0.1843 0.8216 0.027 Uiso 1 1 calc R . . H29B H 0.8075 -0.1893 0.7696 0.027 Uiso 1 1 calc R . . C30 C 0.6291(4) -0.2391(3) 0.7204(2) 0.0296(10) Uani 1 1 d . . . H30A H 0.5482 -0.2337 0.7300 0.035 Uiso 1 1 calc R . . H30B H 0.6358 -0.2987 0.7303 0.035 Uiso 1 1 calc R . . C31 C 0.6399(4) -0.2218(3) 0.6401(2) 0.0314(10) Uani 1 1 d . . . H31A H 0.6469 -0.2752 0.6162 0.038 Uiso 1 1 calc R . . H31B H 0.5651 -0.2065 0.6170 0.038 Uiso 1 1 calc R . . C32 C 0.7495(4) -0.1493(2) 0.6293(2) 0.0230(9) Uani 1 1 d . . . H32A H 0.8251 -0.1674 0.6466 0.028 Uiso 1 1 calc R . . H32B H 0.7484 -0.1382 0.5776 0.028 Uiso 1 1 calc R . . C33 C 0.7897(3) 0.0658(2) 0.45814(19) 0.0199(8) Uani 1 1 d . . . H33A H 0.7183 0.0644 0.4219 0.024 Uiso 1 1 calc R . . H33B H 0.7949 0.0059 0.4679 0.024 Uiso 1 1 calc R . . C34 C 0.9057(3) 0.1144(3) 0.4292(2) 0.0241(9) Uani 1 1 d . . . H34A H 0.9105 0.0876 0.3827 0.029 Uiso 1 1 calc R . . H34B H 0.9772 0.1086 0.4629 0.029 Uiso 1 1 calc R . . C35 C 0.9094(4) 0.2113(3) 0.4190(2) 0.0269(9) Uani 1 1 d . . . H35A H 0.9832 0.2456 0.4479 0.032 Uiso 1 1 calc R . . H35B H 0.9145 0.2245 0.3681 0.032 Uiso 1 1 calc R . . C36 C 0.7973(3) 0.2379(2) 0.44117(18) 0.0211(8) Uani 1 1 d . . . H36A H 0.8081 0.3009 0.4384 0.025 Uiso 1 1 calc R . . H36B H 0.7244 0.2105 0.4078 0.025 Uiso 1 1 calc R . . C37 C 0.7834(3) 0.4870(2) 0.5552(2) 0.0223(9) Uani 1 1 d . . . H37A H 0.7055 0.5046 0.5452 0.027 Uiso 1 1 calc R . . H37B H 0.7975 0.4598 0.5111 0.027 Uiso 1 1 calc R . . C38 C 0.8868(4) 0.5674(3) 0.5764(2) 0.0269(9) Uani 1 1 d . . . H38A H 0.8836 0.6104 0.5389 0.032 Uiso 1 1 calc R . . H38B H 0.9654 0.5511 0.5787 0.032 Uiso 1 1 calc R . . C39 C 0.8791(4) 0.6091(3) 0.6499(2) 0.0290(10) Uani 1 1 d . . . H39A H 0.9547 0.6100 0.6825 0.035 Uiso 1 1 calc R . . H39B H 0.8727 0.6692 0.6427 0.035 Uiso 1 1 calc R . . C40 C 0.7706(3) 0.5611(2) 0.6855(2) 0.0209(8) Uani 1 1 d . . . H40A H 0.6946 0.5693 0.6577 0.025 Uiso 1 1 calc R . . H40B H 0.7764 0.5856 0.7343 0.025 Uiso 1 1 calc R . . C41 C 0.7753(3) 0.1110(2) 0.52750(18) 0.0146(8) Uani 1 1 d . . . C42 C 0.7799(3) 0.2105(2) 0.51779(18) 0.0149(8) Uani 1 1 d . . . C43 C 0.7473(3) -0.0664(2) 0.66974(18) 0.0162(8) Uani 1 1 d . . . C44 C 0.7323(3) -0.0827(2) 0.75177(18) 0.0155(8) Uani 1 1 d . . . C45 C 0.7065(3) 0.0200(2) 0.93134(18) 0.0160(8) Uani 1 1 d . . . C46 C 0.7040(3) 0.1069(2) 0.97274(18) 0.0150(8) Uani 1 1 d . . . C47 C 0.7218(3) 0.3502(2) 0.94697(18) 0.0142(7) Uani 1 1 d . . . C48 C 0.7344(3) 0.4224(2) 0.88830(18) 0.0154(8) Uani 1 1 d . . . C49 C 0.7667(3) 0.4643(2) 0.68959(18) 0.0164(8) Uani 1 1 d . . . C50 C 0.7758(3) 0.4215(2) 0.61510(18) 0.0161(8) Uani 1 1 d . . . N21 N 0.7484(3) 0.1953(2) 0.75241(16) 0.0432(8) Uani 1 1 d D . . O21 O 0.6475(3) 0.1657(3) 0.7164(3) 0.0743(16) Uani 1 1 d D . . O22 O 0.7341(9) 0.2152(7) 0.8141(4) 0.0821(5) Uani 1 1 d D . . O23 O 0.8457(3) 0.1995(3) 0.7438(3) 0.0763(18) Uani 1 1 d D . . O30 O 0.2608(3) 0.3695(3) 0.6066(2) 0.0605(11) Uani 1 1 d . . . N23 N 0.1389(4) -0.1730(2) 0.7696(2) 0.0388(10) Uani 1 1 d . . . O27 O 0.1357(4) -0.2412(2) 0.8055(2) 0.0662(12) Uani 1 1 d . . . O28 O 0.2392(3) -0.1350(2) 0.75080(18) 0.0425(8) Uani 1 1 d . . . O29 O 0.0460(3) -0.1434(2) 0.75499(18) 0.0478(9) Uani 1 1 d . . . N22 N 1.3067(3) 0.3485(3) 0.89399(19) 0.0340(9) Uani 1 1 d . . . O24 O 1.2518(3) 0.2724(2) 0.90480(16) 0.0368(8) Uani 1 1 d . . . O25 O 1.2705(3) 0.3849(2) 0.83873(18) 0.0438(9) Uani 1 1 d . . . O26 O 1.3958(3) 0.3864(2) 0.93723(18) 0.0519(10) Uani 1 1 d . . . O4W O 0.1940(11) 0.6059(7) 0.7689(5) 0.122(3) Uani 0.60 1 d P . . O4W' O 0.3111(15) 0.6691(14) 0.7609(10) 0.163(7) Uani 0.40 1 d P . . 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 Sr1 0.01400(15) 0.01832(17) 0.01727(16) 0.00108(13) 0.00082(12) 0.00194(12) Sr2 0.01599(16) 0.02136(18) 0.01632(16) -0.00273(13) 0.00056(12) 0.00419(13) O1 0.0152(11) 0.0228(13) 0.0178(12) -0.0006(10) 0.0010(10) 0.0029(10) O2 0.0141(11) 0.0235(13) 0.0183(12) -0.0023(10) -0.0004(10) 0.0019(10) O3 0.0189(12) 0.0201(13) 0.0177(12) -0.0002(10) -0.0033(10) 0.0034(10) O4 0.0126(11) 0.0202(13) 0.0174(12) 0.0003(10) -0.0033(10) 0.0005(10) O5 0.0148(11) 0.0220(13) 0.0171(12) -0.0003(10) 0.0003(10) -0.0001(10) O6 0.0185(12) 0.0229(13) 0.0201(12) -0.0023(10) 0.0014(10) 0.0059(10) O7 0.0158(11) 0.0203(13) 0.0170(12) -0.0006(10) 0.0026(10) 0.0036(10) O8 0.0117(11) 0.0214(13) 0.0218(12) -0.0015(10) 0.0010(10) 0.0018(10) O9 0.0140(11) 0.0240(13) 0.0174(12) 0.0024(10) -0.0003(9) 0.0051(10) O10 0.0144(12) 0.0265(14) 0.0211(13) -0.0042(11) -0.0049(10) 0.0021(10) N1 0.0209(14) 0.0153(15) 0.0133(14) -0.0004(11) 0.0025(11) 0.0015(12) N2 0.0176(14) 0.0145(15) 0.0162(14) 0.0007(12) 0.0017(12) 0.0009(12) N3 0.0154(14) 0.0201(15) 0.0136(14) -0.0015(12) 0.0001(11) 0.0036(12) N4 0.0171(14) 0.0192(15) 0.0108(13) 0.0015(11) 0.0005(11) 0.0031(12) N5 0.0151(13) 0.0159(15) 0.0124(13) -0.0001(11) 0.0019(11) 0.0022(11) N6 0.0138(13) 0.0160(15) 0.0128(13) 0.0006(11) -0.0009(11) 0.0027(11) N7 0.0131(13) 0.0155(15) 0.0125(13) 0.0001(11) -0.0013(11) 0.0009(11) N8 0.0145(13) 0.0150(15) 0.0133(13) -0.0007(11) -0.0029(11) 0.0014(11) N9 0.0165(14) 0.0139(14) 0.0133(14) -0.0007(11) -0.0041(11) 0.0025(11) N10 0.0136(13) 0.0157(14) 0.0111(13) 0.0020(11) -0.0013(11) 0.0042(11) N11 0.0141(13) 0.0158(15) 0.0171(14) -0.0014(12) 0.0004(11) 0.0024(11) N12 0.0158(13) 0.0142(15) 0.0166(14) -0.0001(11) 0.0025(11) 0.0027(11) N13 0.0169(14) 0.0167(15) 0.0146(14) 0.0023(11) 0.0020(11) 0.0056(11) N14 0.0163(14) 0.0207(16) 0.0140(14) -0.0002(12) 0.0017(11) 0.0036(12) N15 0.0153(14) 0.0201(16) 0.0134(14) 0.0002(12) -0.0021(11) 0.0036(12) N16 0.0150(14) 0.0178(15) 0.0146(14) -0.0010(12) -0.0006(11) 0.0016(12) N17 0.0123(13) 0.0175(15) 0.0157(14) -0.0007(12) 0.0011(11) 0.0007(11) N18 0.0157(14) 0.0159(15) 0.0169(14) -0.0008(12) -0.0004(11) 0.0027(11) N19 0.0153(14) 0.0178(15) 0.0144(14) -0.0014(12) -0.0013(11) 0.0017(12) N20 0.0151(14) 0.0167(15) 0.0170(14) -0.0038(12) -0.0004(11) 0.0006(12) N24 0.067(3) 0.113(4) 0.082(3) 0.074(3) 0.038(2) 0.054(3) O31 0.195(5) 0.155(4) 0.041(2) 0.022(3) 0.022(3) 0.120(4) O32 0.083(3) 0.200(5) 0.279(6) 0.203(4) 0.084(4) 0.076(3) O1W 0.0213(13) 0.0281(15) 0.0352(15) 0.0041(12) 0.0040(12) -0.0008(11) O2W 0.0300(15) 0.0489(19) 0.0409(17) -0.0125(15) -0.0050(13) 0.0133(14) O3W 0.0165(12) 0.0358(16) 0.0276(14) -0.0090(12) -0.0017(11) 0.0065(11) O10W 0.0460(16) 0.0380(17) 0.0263(15) 0.0043(13) 0.0055(13) 0.0185(14) O5W 0.061(2) 0.0241(16) 0.0496(19) -0.0076(14) 0.0222(16) -0.0024(15) O6W 0.096(6) 0.097(7) 0.165(9) -0.044(6) 0.057(6) -0.037(5) O6W' 0.059(7) 0.154(12) 0.085(8) 0.055(8) -0.027(6) 0.013(7) O7W 0.089(3) 0.067(3) 0.096(3) -0.020(2) 0.039(3) 0.017(2) O8W 0.181(6) 0.125(5) 0.122(5) -0.021(4) -0.010(5) 0.066(5) O9W 0.049(2) 0.074(3) 0.066(2) -0.009(2) 0.0162(19) 0.003(2) C1 0.0189(16) 0.0154(17) 0.0129(16) 0.0029(13) -0.0025(13) 0.0077(14) C2 0.0121(15) 0.0149(17) 0.0159(16) -0.0005(13) 0.0020(13) 0.0041(13) C3 0.0169(16) 0.0166(18) 0.0125(16) 0.0032(13) 0.0033(13) 0.0002(14) C4 0.0187(17) 0.0106(17) 0.0125(16) -0.0023(13) -0.0005(13) -0.0024(13) C5 0.0153(16) 0.0188(18) 0.0167(16) 0.0004(14) 0.0010(13) 0.0074(14) C6 0.0148(16) 0.0217(18) 0.0096(15) 0.0026(13) -0.0037(13) 0.0046(14) C7 0.0132(16) 0.0159(17) 0.0126(15) -0.0043(13) -0.0001(13) 0.0013(13) C8 0.0174(17) 0.0132(17) 0.0183(17) -0.0005(14) 0.0043(14) -0.0023(14) C9 0.0152(16) 0.0195(18) 0.0133(16) -0.0010(14) 0.0034(13) 0.0022(14) C10 0.0178(16) 0.0186(18) 0.0173(17) -0.0005(14) 0.0043(14) 0.0055(14) C11 0.0181(17) 0.0173(18) 0.0115(16) 0.0020(13) -0.0030(13) 0.0018(14) C12 0.0160(16) 0.0148(17) 0.0140(16) -0.0004(13) 0.0010(13) 0.0009(13) C13 0.0173(16) 0.0186(18) 0.0110(15) -0.0021(13) -0.0025(13) 0.0055(14) C14 0.0148(16) 0.0159(17) 0.0145(16) 0.0010(13) 0.0016(13) 0.0026(13) C15 0.0156(16) 0.0182(18) 0.0124(16) -0.0019(14) -0.0027(13) 0.0028(14) C16 0.0165(16) 0.0152(17) 0.0160(16) 0.0011(13) 0.0016(13) 0.0044(13) C17 0.0158(16) 0.0189(18) 0.0118(16) -0.0031(14) -0.0004(13) -0.0001(14) C18 0.0202(17) 0.0204(18) 0.0102(15) 0.0008(14) -0.0014(13) 0.0057(14) C19 0.0165(16) 0.0185(18) 0.0163(16) -0.0028(14) 0.0036(13) -0.0010(14) C20 0.0180(17) 0.0190(18) 0.0058(14) -0.0018(13) -0.0028(13) 0.0020(14) C21 0.0182(17) 0.0135(17) 0.0219(18) -0.0012(14) 0.0037(14) 0.0018(14) C22 0.0193(18) 0.023(2) 0.0256(19) -0.0081(16) 0.0036(15) 0.0005(15) C23 0.0194(17) 0.024(2) 0.0200(18) -0.0091(15) -0.0016(14) 0.0033(15) C24 0.0182(16) 0.0222(19) 0.0120(16) 0.0016(14) 0.0030(13) 0.0042(14) C25 0.0236(18) 0.0204(19) 0.0172(17) -0.0005(14) 0.0020(14) 0.0072(15) C26 0.0245(19) 0.028(2) 0.0137(17) 0.0034(15) -0.0068(15) 0.0076(16) C27 0.032(2) 0.027(2) 0.0159(17) 0.0064(15) -0.0041(15) 0.0116(16) C28 0.0234(18) 0.0171(18) 0.0160(17) 0.0026(14) 0.0013(14) 0.0040(14) C29 0.0267(19) 0.0212(19) 0.0203(18) 0.0017(15) 0.0018(15) 0.0065(15) C30 0.038(2) 0.017(2) 0.032(2) -0.0032(17) 0.0060(18) 0.0008(17) C31 0.038(2) 0.019(2) 0.032(2) -0.0052(17) -0.0008(18) -0.0001(17) C32 0.0300(19) 0.0190(19) 0.0209(18) -0.0033(15) 0.0041(15) 0.0067(15) C33 0.0226(18) 0.0201(19) 0.0152(17) -0.0037(14) -0.0007(14) 0.0031(15) C34 0.0239(18) 0.031(2) 0.0184(18) -0.0047(16) 0.0068(15) 0.0058(16) C35 0.030(2) 0.026(2) 0.0224(19) -0.0015(16) 0.0093(16) -0.0013(17) C36 0.0305(19) 0.0191(19) 0.0131(16) 0.0013(14) 0.0036(15) 0.0043(15) C37 0.0276(19) 0.0193(19) 0.0197(18) 0.0050(15) 0.0045(15) 0.0039(15) C38 0.031(2) 0.018(2) 0.029(2) 0.0068(16) 0.0096(17) -0.0013(16) C39 0.032(2) 0.020(2) 0.032(2) 0.0030(17) 0.0059(17) -0.0013(17) C40 0.0249(18) 0.0164(18) 0.0207(18) 0.0015(15) 0.0018(15) 0.0038(15) C41 0.0122(15) 0.0175(18) 0.0116(15) -0.0014(13) -0.0031(13) 0.0008(13) C42 0.0152(16) 0.0161(17) 0.0115(15) -0.0021(13) -0.0012(13) 0.0012(13) C43 0.0166(16) 0.0165(18) 0.0144(16) -0.0005(14) -0.0015(13) 0.0036(14) C44 0.0159(16) 0.0151(17) 0.0137(16) -0.0007(13) -0.0013(13) 0.0018(13) C45 0.0174(16) 0.0159(18) 0.0138(16) 0.0006(13) -0.0009(13) 0.0041(13) C46 0.0138(15) 0.0138(17) 0.0159(16) -0.0004(13) -0.0006(13) 0.0018(13) C47 0.0109(15) 0.0130(17) 0.0169(16) -0.0015(13) -0.0020(13) 0.0011(13) C48 0.0162(16) 0.0153(17) 0.0138(16) -0.0006(13) 0.0019(13) 0.0016(13) C49 0.0184(16) 0.0148(17) 0.0151(16) -0.0002(14) 0.0014(13) 0.0022(14) C50 0.0189(17) 0.0127(17) 0.0152(16) 0.0013(13) 0.0000(13) 0.0017(13) N21 0.0471(17) 0.0327(17) 0.0368(15) -0.0080(13) -0.0101(13) 0.0027(13) O21 0.039(2) 0.071(3) 0.109(4) 0.003(3) -0.004(2) 0.000(2) O22 0.048(11) 0.076(10) 0.113(8) -0.004(7) 0.002(8) 0.007(9) O23 0.036(2) 0.076(4) 0.108(5) -0.001(3) -0.006(3) 0.007(2) O30 0.0465(19) 0.078(3) 0.067(2) 0.025(2) 0.0195(18) 0.0278(18) N23 0.044(2) 0.033(2) 0.036(2) -0.0084(17) 0.0101(17) -0.0021(17) O27 0.079(3) 0.038(2) 0.084(3) 0.021(2) 0.032(2) 0.0085(19) O28 0.0362(17) 0.0368(18) 0.0513(19) 0.0005(15) 0.0118(15) -0.0015(14) O29 0.0358(17) 0.060(2) 0.0466(19) 0.0003(17) 0.0066(15) 0.0077(16) N22 0.0232(16) 0.049(2) 0.0313(18) -0.0156(17) 0.0047(15) 0.0106(16) O24 0.0268(15) 0.052(2) 0.0275(15) -0.0046(14) -0.0006(12) 0.0032(14) O25 0.0502(19) 0.0396(18) 0.0425(19) -0.0093(15) -0.0001(15) 0.0158(15) O26 0.0249(16) 0.075(2) 0.0467(19) -0.0328(18) -0.0089(14) 0.0008(16) O4W 0.186(9) 0.123(7) 0.089(6) 0.025(5) 0.054(6) 0.081(7) O4W' 0.132(10) 0.267(19) 0.143(14) 0.045(13) 0.047(10) 0.142(11) _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 Sr1 O1W 2.534(3) . ? Sr1 O21 2.535(4) . ? Sr1 O5 2.570(3) . ? Sr1 O9 2.617(3) . ? Sr1 O1 2.644(2) . ? Sr1 O3 2.660(2) . ? Sr1 O2W 2.739(3) . ? Sr1 O4 2.768(2) . ? Sr1 O3W 2.807(3) 1_455 ? Sr2 O23 2.484(4) . ? Sr2 O7 2.562(2) . ? Sr2 O6 2.570(3) . ? Sr2 O3W 2.650(3) . ? Sr2 O8 2.663(2) . ? Sr2 O2 2.701(3) . ? Sr2 O24 2.701(3) . ? Sr2 O10 2.710(2) . ? Sr2 O25 2.853(3) . ? Sr2 N22 3.195(3) . ? O1 C20 1.229(4) . ? O2 C5 1.228(4) . ? O3 C3 1.221(4) . ? O4 C2 1.228(4) . ? O5 C1 1.235(4) . ? O6 C8 1.230(4) . ? O7 C7 1.230(4) . ? O8 C6 1.236(4) . ? O9 C4 1.223(4) . ? O10 C9 1.229(4) . ? N1 C1 1.363(4) . ? N1 C18 1.455(4) . ? N1 C50 1.459(4) . ? N2 C1 1.361(4) . ? N2 C16 1.451(4) . ? N2 C49 1.457(4) . ? N3 C8 1.368(4) . ? N3 C19 1.448(4) . ? N3 C50 1.454(5) . ? N4 C8 1.360(5) . ? N4 C17 1.453(4) . ? N4 C49 1.461(4) . ? N5 C7 1.366(4) . ? N5 C48 1.453(4) . ? N5 C17 1.455(4) . ? N6 C7 1.367(4) . ? N6 C15 1.451(5) . ? N6 C47 1.453(4) . ? N7 C2 1.364(4) . ? N7 C47 1.456(4) . ? N7 C14 1.457(4) . ? N8 C2 1.366(4) . ? N8 C16 1.446(4) . ? N8 C48 1.460(4) . ? N9 C3 1.368(5) . ? N9 C12 1.450(4) . ? N9 C45 1.462(4) . ? N10 C3 1.375(4) . ? N10 C14 1.451(4) . ? N10 C46 1.456(4) . ? N11 C6 1.363(5) . ? N11 C15 1.457(4) . ? N11 C46 1.464(4) . ? N12 C6 1.364(4) . ? N12 C13 1.453(4) . ? N12 C45 1.461(4) . ? N13 C4 1.362(4) . ? N13 C12 1.447(4) . ? N13 C44 1.466(4) . ? N14 C5 1.372(4) . ? N14 C10 1.444(4) . ? N14 C43 1.463(4) . ? N15 C4 1.378(4) . ? N15 C11 1.444(4) . ? N15 C43 1.458(5) . ? N16 C5 1.360(5) . ? N16 C13 1.439(4) . ? N16 C44 1.471(4) . ? N17 C20 1.366(5) . ? N17 C11 1.450(5) . ? N17 C41 1.459(4) . ? N18 C20 1.365(4) . ? N18 C18 1.449(5) . ? N18 C42 1.458(4) . ? N19 C9 1.366(4) . ? N19 C10 1.449(5) . ? N19 C41 1.461(4) . ? N20 C9 1.361(5) . ? N20 C19 1.449(5) . ? N20 C42 1.470(4) . ? N24 O32 1.204(7) . ? N24 O30 1.214(6) . ? N24 O31 1.222(8) . ? O3W Sr1 2.807(3) 1_655 ? O6W O6W' 1.816(17) . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C21 C22 1.528(5) . ? C21 C48 1.529(5) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C22 C23 1.543(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C23 C24 1.535(5) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C24 C47 1.528(5) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C25 C26 1.525(5) . ? C25 C46 1.527(5) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C26 C27 1.551(5) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C27 C28 1.519(5) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C28 C45 1.526(5) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C29 C44 1.521(5) . ? C29 C30 1.540(5) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C30 C31 1.541(6) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 C32 1.526(5) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C32 C43 1.523(5) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C33 C41 1.527(5) . ? C33 C34 1.533(5) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C34 C35 1.538(6) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C35 C36 1.533(5) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C36 C42 1.521(5) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 C50 1.524(5) . ? C37 C38 1.534(5) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C38 C39 1.545(6) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C39 C40 1.527(5) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C40 C49 1.527(5) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C41 C42 1.576(5) . ? C43 C44 1.580(5) . ? C45 C46 1.587(5) . ? C47 C48 1.581(5) . ? C49 C50 1.574(5) . ? N21 O23 1.124(5) . ? N21 O22 1.236(7) . ? N21 O21 1.238(4) . ? N23 O29 1.245(5) . ? N23 O28 1.256(5) . ? N23 O27 1.268(5) . ? N22 O26 1.241(4) . ? N22 O25 1.250(5) . ? N22 O24 1.256(5) . ? O4W O4W' 1.50(2) . ? 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 O1W Sr1 O21 142.01(13) . . ? O1W Sr1 O5 142.15(9) . . ? O21 Sr1 O5 75.82(12) . . ? O1W Sr1 O9 75.18(8) . . ? O21 Sr1 O9 70.88(12) . . ? O5 Sr1 O9 135.97(8) . . ? O1W Sr1 O1 113.64(8) . . ? O21 Sr1 O1 69.44(13) . . ? O5 Sr1 O1 72.39(8) . . ? O9 Sr1 O1 69.45(8) . . ? O1W Sr1 O3 73.69(8) . . ? O21 Sr1 O3 80.44(13) . . ? O5 Sr1 O3 128.63(7) . . ? O9 Sr1 O3 73.00(8) . . ? O1 Sr1 O3 137.65(8) . . ? O1W Sr1 O2W 70.58(9) . . ? O21 Sr1 O2W 135.08(14) . . ? O5 Sr1 O2W 78.72(9) . . ? O9 Sr1 O2W 105.72(8) . . ? O1 Sr1 O2W 67.85(8) . . ? O3 Sr1 O2W 143.14(9) . . ? O1W Sr1 O4 108.94(8) . . ? O21 Sr1 O4 83.57(12) . . ? O5 Sr1 O4 67.75(7) . . ? O9 Sr1 O4 133.58(7) . . ? O1 Sr1 O4 136.15(7) . . ? O3 Sr1 O4 64.79(7) . . ? O2W Sr1 O4 119.45(8) . . ? O1W Sr1 O3W 77.55(9) . 1_455 ? O21 Sr1 O3W 134.47(12) . 1_455 ? O5 Sr1 O3W 69.65(8) . 1_455 ? O9 Sr1 O3W 152.71(8) . 1_455 ? O1 Sr1 O3W 123.73(8) . 1_455 ? O3 Sr1 O3W 98.60(8) . 1_455 ? O2W Sr1 O3W 65.20(8) . 1_455 ? O4 Sr1 O3W 56.50(7) . 1_455 ? O23 Sr2 O7 87.25(14) . . ? O23 Sr2 O6 78.65(14) . . ? O7 Sr2 O6 73.21(8) . . ? O23 Sr2 O3W 128.30(15) . . ? O7 Sr2 O3W 136.51(8) . . ? O6 Sr2 O3W 88.70(8) . . ? O23 Sr2 O8 83.53(15) . . ? O7 Sr2 O8 68.52(8) . . ? O6 Sr2 O8 138.30(8) . . ? O3W Sr2 O8 130.99(8) . . ? O23 Sr2 O2 71.44(13) . . ? O7 Sr2 O2 135.27(8) . . ? O6 Sr2 O2 135.48(7) . . ? O3W Sr2 O2 84.91(8) . . ? O8 Sr2 O2 70.29(7) . . ? O23 Sr2 O24 153.37(15) . . ? O7 Sr2 O24 76.60(9) . . ? O6 Sr2 O24 115.57(9) . . ? O3W Sr2 O24 76.44(8) . . ? O8 Sr2 O24 70.95(8) . . ? O2 Sr2 O24 105.58(9) . . ? O23 Sr2 O10 67.58(14) . . ? O7 Sr2 O10 139.26(8) . . ? O6 Sr2 O10 70.82(8) . . ? O3W Sr2 O10 60.93(7) . . ? O8 Sr2 O10 134.54(8) . . ? O2 Sr2 O10 67.63(8) . . ? O24 Sr2 O10 137.05(8) . . ? O23 Sr2 O25 147.63(14) . . ? O7 Sr2 O25 72.83(8) . . ? O6 Sr2 O25 71.36(9) . . ? O3W Sr2 O25 63.90(9) . . ? O8 Sr2 O25 111.08(9) . . ? O2 Sr2 O25 140.07(8) . . ? O24 Sr2 O25 45.59(10) . . ? O10 Sr2 O25 111.99(9) . . ? O23 Sr2 N22 159.55(14) . . ? O7 Sr2 N22 72.37(8) . . ? O6 Sr2 N22 93.38(9) . . ? O3W Sr2 N22 69.58(8) . . ? O8 Sr2 N22 90.42(8) . . ? O2 Sr2 N22 124.69(9) . . ? O24 Sr2 N22 22.67(10) . . ? O10 Sr2 N22 127.80(8) . . ? O25 Sr2 N22 22.97(10) . . ? C20 O1 Sr1 131.4(2) . . ? C5 O2 Sr2 130.7(2) . . ? C3 O3 Sr1 134.6(2) . . ? C2 O4 Sr1 135.8(2) . . ? C1 O5 Sr1 137.1(2) . . ? C8 O6 Sr2 131.4(2) . . ? C7 O7 Sr2 135.6(2) . . ? C6 O8 Sr2 131.9(2) . . ? C4 O9 Sr1 131.6(2) . . ? C9 O10 Sr2 130.1(2) . . ? C1 N1 C18 121.7(3) . . ? C1 N1 C50 112.4(3) . . ? C18 N1 C50 125.5(3) . . ? C1 N2 C16 122.2(3) . . ? C1 N2 C49 112.8(3) . . ? C16 N2 C49 124.9(3) . . ? C8 N3 C19 121.6(3) . . ? C8 N3 C50 112.7(3) . . ? C19 N3 C50 125.6(3) . . ? C8 N4 C17 121.6(3) . . ? C8 N4 C49 112.7(3) . . ? C17 N4 C49 125.5(3) . . ? C7 N5 C48 112.9(3) . . ? C7 N5 C17 120.7(3) . . ? C48 N5 C17 126.3(3) . . ? C7 N6 C15 121.1(3) . . ? C7 N6 C47 112.9(3) . . ? C15 N6 C47 125.7(3) . . ? C2 N7 C47 112.9(3) . . ? C2 N7 C14 120.5(3) . . ? C47 N7 C14 126.4(3) . . ? C2 N8 C16 121.8(3) . . ? C2 N8 C48 112.5(3) . . ? C16 N8 C48 125.7(3) . . ? C3 N9 C12 121.4(3) . . ? C3 N9 C45 112.8(3) . . ? C12 N9 C45 125.2(3) . . ? C3 N10 C14 121.5(3) . . ? C3 N10 C46 112.9(3) . . ? C14 N10 C46 125.4(3) . . ? C6 N11 C15 121.3(3) . . ? C6 N11 C46 112.6(3) . . ? C15 N11 C46 125.8(3) . . ? C6 N12 C13 121.8(3) . . ? C6 N12 C45 112.8(3) . . ? C13 N12 C45 125.4(3) . . ? C4 N13 C12 121.2(3) . . ? C4 N13 C44 113.3(3) . . ? C12 N13 C44 125.4(3) . . ? C5 N14 C10 122.6(3) . . ? C5 N14 C43 112.8(3) . . ? C10 N14 C43 124.6(3) . . ? C4 N15 C11 120.6(3) . . ? C4 N15 C43 113.3(3) . . ? C11 N15 C43 125.8(3) . . ? C5 N16 C13 121.5(3) . . ? C5 N16 C44 112.6(3) . . ? C13 N16 C44 125.1(3) . . ? C20 N17 C11 121.6(3) . . ? C20 N17 C41 112.9(3) . . ? C11 N17 C41 125.4(3) . . ? C20 N18 C18 122.1(3) . . ? C20 N18 C42 112.7(3) . . ? C18 N18 C42 125.2(3) . . ? C9 N19 C10 120.9(3) . . ? C9 N19 C41 112.4(3) . . ? C10 N19 C41 126.5(3) . . ? C9 N20 C19 121.5(3) . . ? C9 N20 C42 112.4(3) . . ? C19 N20 C42 125.7(3) . . ? O32 N24 O30 125.9(7) . . ? O32 N24 O31 112.0(6) . . ? O30 N24 O31 122.1(6) . . ? Sr2 O3W Sr1 139.93(11) . 1_655 ? O5 C1 N2 125.7(3) . . ? O5 C1 N1 125.1(3) . . ? N2 C1 N1 109.2(3) . . ? O4 C2 N7 125.0(3) . . ? O4 C2 N8 125.8(3) . . ? N7 C2 N8 109.2(3) . . ? O3 C3 N9 125.3(3) . . ? O3 C3 N10 125.9(3) . . ? N9 C3 N10 108.7(3) . . ? O9 C4 N13 126.0(3) . . ? O9 C4 N15 125.8(3) . . ? N13 C4 N15 108.2(3) . . ? O2 C5 N16 125.4(3) . . ? O2 C5 N14 125.5(3) . . ? N16 C5 N14 109.1(3) . . ? O8 C6 N11 125.8(3) . . ? O8 C6 N12 124.7(3) . . ? N11 C6 N12 109.4(3) . . ? O7 C7 N5 125.8(3) . . ? O7 C7 N6 125.6(3) . . ? N5 C7 N6 108.5(3) . . ? O6 C8 N4 126.1(3) . . ? O6 C8 N3 125.0(3) . . ? N4 C8 N3 108.9(3) . . ? O10 C9 N20 125.4(3) . . ? O10 C9 N19 125.0(3) . . ? N20 C9 N19 109.5(3) . . ? N14 C10 N19 114.9(3) . . ? N14 C10 H10A 108.5 . . ? N19 C10 H10A 108.5 . . ? N14 C10 H10B 108.5 . . ? N19 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? N15 C11 N17 115.7(3) . . ? N15 C11 H11A 108.4 . . ? N17 C11 H11A 108.4 . . ? N15 C11 H11B 108.4 . . ? N17 C11 H11B 108.4 . . ? H11A C11 H11B 107.4 . . ? N13 C12 N9 114.4(3) . . ? N13 C12 H12A 108.7 . . ? N9 C12 H12A 108.7 . . ? N13 C12 H12B 108.7 . . ? N9 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? N16 C13 N12 114.7(3) . . ? N16 C13 H13A 108.6 . . ? N12 C13 H13A 108.6 . . ? N16 C13 H13B 108.6 . . ? N12 C13 H13B 108.6 . . ? H13A C13 H13B 107.6 . . ? N10 C14 N7 114.8(3) . . ? N10 C14 H14A 108.6 . . ? N7 C14 H14A 108.6 . . ? N10 C14 H14B 108.6 . . ? N7 C14 H14B 108.6 . . ? H14A C14 H14B 107.6 . . ? N6 C15 N11 115.2(3) . . ? N6 C15 H15A 108.5 . . ? N11 C15 H15A 108.5 . . ? N6 C15 H15B 108.5 . . ? N11 C15 H15B 108.5 . . ? H15A C15 H15B 107.5 . . ? N8 C16 N2 114.1(3) . . ? N8 C16 H16A 108.7 . . ? N2 C16 H16A 108.7 . . ? N8 C16 H16B 108.7 . . ? N2 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? N4 C17 N5 114.4(3) . . ? N4 C17 H17A 108.7 . . ? N5 C17 H17A 108.7 . . ? N4 C17 H17B 108.7 . . ? N5 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? N18 C18 N1 114.6(3) . . ? N18 C18 H18A 108.6 . . ? N1 C18 H18A 108.6 . . ? N18 C18 H18B 108.6 . . ? N1 C18 H18B 108.6 . . ? H18A C18 H18B 107.6 . . ? N3 C19 N20 114.9(3) . . ? N3 C19 H19A 108.5 . . ? N20 C19 H19A 108.5 . . ? N3 C19 H19B 108.5 . . ? N20 C19 H19B 108.5 . . ? H19A C19 H19B 107.5 . . ? O1 C20 N18 125.4(3) . . ? O1 C20 N17 125.6(3) . . ? N18 C20 N17 108.8(3) . . ? C22 C21 C48 110.5(3) . . ? C22 C21 H21A 109.6 . . ? C48 C21 H21A 109.6 . . ? C22 C21 H21B 109.6 . . ? C48 C21 H21B 109.6 . . ? H21A C21 H21B 108.1 . . ? C21 C22 C23 113.1(3) . . ? C21 C22 H22A 109.0 . . ? C23 C22 H22A 109.0 . . ? C21 C22 H22B 109.0 . . ? C23 C22 H22B 109.0 . . ? H22A C22 H22B 107.8 . . ? C24 C23 C22 112.5(3) . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23B 109.1 . . ? C22 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C47 C24 C23 111.5(3) . . ? C47 C24 H24A 109.3 . . ? C23 C24 H24A 109.3 . . ? C47 C24 H24B 109.3 . . ? C23 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C26 C25 C46 111.3(3) . . ? C26 C25 H25A 109.4 . . ? C46 C25 H25A 109.4 . . ? C26 C25 H25B 109.4 . . ? C46 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? C25 C26 C27 112.8(3) . . ? C25 C26 H26A 109.0 . . ? C27 C26 H26A 109.0 . . ? C25 C26 H26B 109.0 . . ? C27 C26 H26B 109.0 . . ? H26A C26 H26B 107.8 . . ? C28 C27 C26 112.7(3) . . ? C28 C27 H27A 109.1 . . ? C26 C27 H27A 109.0 . . ? C28 C27 H27B 109.1 . . ? C26 C27 H27B 109.1 . . ? H27A C27 H27B 107.8 . . ? C27 C28 C45 111.6(3) . . ? C27 C28 H28A 109.3 . . ? C45 C28 H28A 109.3 . . ? C27 C28 H28B 109.3 . . ? C45 C28 H28B 109.3 . . ? H28A C28 H28B 108.0 . . ? C44 C29 C30 110.9(3) . . ? C44 C29 H29A 109.5 . . ? C30 C29 H29A 109.5 . . ? C44 C29 H29B 109.5 . . ? C30 C29 H29B 109.5 . . ? H29A C29 H29B 108.1 . . ? C29 C30 C31 112.9(3) . . ? C29 C30 H30A 109.0 . . ? C31 C30 H30A 109.0 . . ? C29 C30 H30B 109.0 . . ? C31 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C32 C31 C30 112.9(3) . . ? C32 C31 H31A 109.0 . . ? C30 C31 H31A 109.0 . . ? C32 C31 H31B 109.0 . . ? C30 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? C43 C32 C31 111.1(3) . . ? C43 C32 H32A 109.4 . . ? C31 C32 H32A 109.4 . . ? C43 C32 H32B 109.4 . . ? C31 C32 H32B 109.4 . . ? H32A C32 H32B 108.0 . . ? C41 C33 C34 109.8(3) . . ? C41 C33 H33A 109.7 . . ? C34 C33 H33A 109.7 . . ? C41 C33 H33B 109.7 . . ? C34 C33 H33B 109.7 . . ? H33A C33 H33B 108.2 . . ? C33 C34 C35 112.8(3) . . ? C33 C34 H34A 109.0 . . ? C35 C34 H34A 109.0 . . ? C33 C34 H34B 109.0 . . ? C35 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C36 C35 C34 112.9(3) . . ? C36 C35 H35A 109.0 . . ? C34 C35 H35A 109.0 . . ? C36 C35 H35B 109.0 . . ? C34 C35 H35B 109.0 . . ? H35A C35 H35B 107.8 . . ? C42 C36 C35 110.3(3) . . ? C42 C36 H36A 109.6 . . ? C35 C36 H36A 109.6 . . ? C42 C36 H36B 109.6 . . ? C35 C36 H36B 109.6 . . ? H36A C36 H36B 108.1 . . ? C50 C37 C38 111.4(3) . . ? C50 C37 H37A 109.3 . . ? C38 C37 H37A 109.3 . . ? C50 C37 H37B 109.3 . . ? C38 C37 H37B 109.3 . . ? H37A C37 H37B 108.0 . . ? C37 C38 C39 112.8(3) . . ? C37 C38 H38A 109.0 . . ? C39 C38 H38A 109.0 . . ? C37 C38 H38B 109.0 . . ? C39 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? C40 C39 C38 113.1(3) . . ? C40 C39 H39A 109.0 . . ? C38 C39 H39A 109.0 . . ? C40 C39 H39B 109.0 . . ? C38 C39 H39B 109.0 . . ? H39A C39 H39B 107.8 . . ? C39 C40 C49 111.4(3) . . ? C39 C40 H40A 109.3 . . ? C49 C40 H40A 109.3 . . ? C39 C40 H40B 109.3 . . ? C49 C40 H40B 109.3 . . ? H40A C40 H40B 108.0 . . ? N17 C41 N19 112.7(3) . . ? N17 C41 C33 113.0(3) . . ? N19 C41 C33 112.2(3) . . ? N17 C41 C42 102.6(3) . . ? N19 C41 C42 103.0(3) . . ? C33 C41 C42 112.5(3) . . ? N18 C42 N20 113.2(3) . . ? N18 C42 C36 113.1(3) . . ? N20 C42 C36 112.2(3) . . ? N18 C42 C41 103.0(3) . . ? N20 C42 C41 102.6(3) . . ? C36 C42 C41 111.9(3) . . ? N15 C43 N14 112.4(3) . . ? N15 C43 C32 113.2(3) . . ? N14 C43 C32 113.2(3) . . ? N15 C43 C44 102.6(3) . . ? N14 C43 C44 102.6(3) . . ? C32 C43 C44 111.9(3) . . ? N13 C44 N16 112.2(3) . . ? N13 C44 C29 113.0(3) . . ? N16 C44 C29 112.7(3) . . ? N13 C44 C43 102.6(3) . . ? N16 C44 C43 102.8(3) . . ? C29 C44 C43 112.7(3) . . ? N12 C45 N9 113.5(3) . . ? N12 C45 C28 112.7(3) . . ? N9 C45 C28 112.3(3) . . ? N12 C45 C46 102.5(3) . . ? N9 C45 C46 102.8(3) . . ? C28 C45 C46 112.3(3) . . ? N10 C46 N11 113.7(3) . . ? N10 C46 C25 113.3(3) . . ? N11 C46 C25 112.0(3) . . ? N10 C46 C45 102.6(3) . . ? N11 C46 C45 102.6(3) . . ? C25 C46 C45 111.7(3) . . ? N6 C47 N7 113.1(3) . . ? N6 C47 C24 112.7(3) . . ? N7 C47 C24 113.0(3) . . ? N6 C47 C48 102.6(3) . . ? N7 C47 C48 102.7(3) . . ? C24 C47 C48 111.8(3) . . ? N5 C48 N8 112.8(3) . . ? N5 C48 C21 113.1(3) . . ? N8 C48 C21 112.3(3) . . ? N5 C48 C47 102.7(3) . . ? N8 C48 C47 102.8(3) . . ? C21 C48 C47 112.3(3) . . ? N2 C49 N4 112.4(3) . . ? N2 C49 C40 112.3(3) . . ? N4 C49 C40 112.7(3) . . ? N2 C49 C50 102.6(3) . . ? N4 C49 C50 102.8(3) . . ? C40 C49 C50 113.2(3) . . ? N3 C50 N1 113.3(3) . . ? N3 C50 C37 112.4(3) . . ? N1 C50 C37 112.8(3) . . ? N3 C50 C49 102.8(3) . . ? N1 C50 C49 103.0(3) . . ? C37 C50 C49 111.6(3) . . ? O23 N21 O22 115.4(6) . . ? O23 N21 O21 134.5(5) . . ? O22 N21 O21 109.5(6) . . ? N21 O21 Sr1 148.7(4) . . ? N21 O23 Sr2 146.6(4) . . ? O29 N23 O28 121.1(4) . . ? O29 N23 O27 120.9(4) . . ? O28 N23 O27 118.0(4) . . ? O26 N22 O25 120.8(4) . . ? O26 N22 O24 120.5(4) . . ? O25 N22 O24 118.7(3) . . ? O26 N22 Sr2 174.8(3) . . ? O25 N22 Sr2 62.9(2) . . ? O24 N22 Sr2 55.97(19) . . ? N22 O24 Sr2 101.4(2) . . ? N22 O25 Sr2 94.1(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1W Sr1 O1 C20 -144.0(3) . . . . ? O21 Sr1 O1 C20 -5.0(3) . . . . ? O5 Sr1 O1 C20 76.1(3) . . . . ? O9 Sr1 O1 C20 -81.5(3) . . . . ? O3 Sr1 O1 C20 -52.5(3) . . . . ? O2W Sr1 O1 C20 160.8(3) . . . . ? O4 Sr1 O1 C20 50.8(3) . . . . ? O3W Sr1 O1 C20 125.5(3) 1_455 . . . ? O23 Sr2 O2 C5 -9.3(3) . . . . ? O7 Sr2 O2 C5 56.5(3) . . . . ? O6 Sr2 O2 C5 -59.7(3) . . . . ? O3W Sr2 O2 C5 -142.6(3) . . . . ? O8 Sr2 O2 C5 80.4(3) . . . . ? O24 Sr2 O2 C5 143.0(3) . . . . ? O10 Sr2 O2 C5 -82.0(3) . . . . ? O25 Sr2 O2 C5 -180.0(3) . . . . ? N22 Sr2 O2 C5 156.6(3) . . . . ? O1W Sr1 O3 C3 155.6(3) . . . . ? O21 Sr1 O3 C3 3.7(3) . . . . ? O5 Sr1 O3 C3 -59.4(3) . . . . ? O9 Sr1 O3 C3 76.5(3) . . . . ? O1 Sr1 O3 C3 48.2(4) . . . . ? O2W Sr1 O3 C3 170.2(3) . . . . ? O4 Sr1 O3 C3 -83.6(3) . . . . ? O3W Sr1 O3 C3 -130.1(3) 1_455 . . . ? O1W Sr1 O4 C2 144.0(3) . . . . ? O21 Sr1 O4 C2 0.9(3) . . . . ? O5 Sr1 O4 C2 -76.4(3) . . . . ? O9 Sr1 O4 C2 56.7(3) . . . . ? O1 Sr1 O4 C2 -50.3(4) . . . . ? O3 Sr1 O4 C2 83.3(3) . . . . ? O2W Sr1 O4 C2 -138.1(3) . . . . ? O3W Sr1 O4 C2 -156.1(3) 1_455 . . . ? O1W Sr1 O5 C1 175.1(3) . . . . ? O21 Sr1 O5 C1 -6.3(3) . . . . ? O9 Sr1 O5 C1 -47.9(4) . . . . ? O1 Sr1 O5 C1 -78.8(3) . . . . ? O3 Sr1 O5 C1 58.8(3) . . . . ? O2W Sr1 O5 C1 -148.9(3) . . . . ? O4 Sr1 O5 C1 82.5(3) . . . . ? O3W Sr1 O5 C1 143.5(3) 1_455 . . . ? O23 Sr2 O6 C8 13.1(3) . . . . ? O7 Sr2 O6 C8 -77.4(3) . . . . ? O3W Sr2 O6 C8 142.7(3) . . . . ? O8 Sr2 O6 C8 -53.4(3) . . . . ? O2 Sr2 O6 C8 61.3(3) . . . . ? O24 Sr2 O6 C8 -143.1(3) . . . . ? O10 Sr2 O6 C8 83.1(3) . . . . ? O25 Sr2 O6 C8 -154.5(3) . . . . ? N22 Sr2 O6 C8 -147.9(3) . . . . ? O23 Sr2 O7 C7 -0.2(3) . . . . ? O6 Sr2 O7 C7 78.8(3) . . . . ? O3W Sr2 O7 C7 148.1(3) . . . . ? O8 Sr2 O7 C7 -84.3(3) . . . . ? O2 Sr2 O7 C7 -60.1(4) . . . . ? O24 Sr2 O7 C7 -158.8(3) . . . . ? O10 Sr2 O7 C7 50.0(4) . . . . ? O25 Sr2 O7 C7 153.9(3) . . . . ? N22 Sr2 O7 C7 178.0(3) . . . . ? O23 Sr2 O8 C6 -9.3(3) . . . . ? O7 Sr2 O8 C6 80.2(3) . . . . ? O6 Sr2 O8 C6 55.5(3) . . . . ? O3W Sr2 O8 C6 -146.0(3) . . . . ? O2 Sr2 O8 C6 -81.9(3) . . . . ? O24 Sr2 O8 C6 162.9(3) . . . . ? O10 Sr2 O8 C6 -58.8(3) . . . . ? O25 Sr2 O8 C6 140.8(3) . . . . ? N22 Sr2 O8 C6 151.1(3) . . . . ? O1W Sr1 O9 C4 -154.2(3) . . . . ? O21 Sr1 O9 C4 8.4(3) . . . . ? O5 Sr1 O9 C4 51.4(3) . . . . ? O1 Sr1 O9 C4 83.0(3) . . . . ? O3 Sr1 O9 C4 -77.1(3) . . . . ? O2W Sr1 O9 C4 141.4(3) . . . . ? O4 Sr1 O9 C4 -52.0(3) . . . . ? O3W Sr1 O9 C4 -152.5(3) 1_455 . . . ? O23 Sr2 O10 C9 6.1(3) . . . . ? O7 Sr2 O10 C9 -49.9(3) . . . . ? O6 Sr2 O10 C9 -79.2(3) . . . . ? O3W Sr2 O10 C9 -178.7(3) . . . . ? O8 Sr2 O10 C9 60.9(3) . . . . ? O2 Sr2 O10 C9 84.5(3) . . . . ? O24 Sr2 O10 C9 173.6(3) . . . . ? O25 Sr2 O10 C9 -138.8(3) . . . . ? N22 Sr2 O10 C9 -158.2(3) . . . . ? O23 Sr2 O3W Sr1 -90.5(2) . . . 1_655 ? O7 Sr2 O3W Sr1 131.46(14) . . . 1_655 ? O6 Sr2 O3W Sr1 -164.90(15) . . . 1_655 ? O8 Sr2 O3W Sr1 29.3(2) . . . 1_655 ? O2 Sr2 O3W Sr1 -29.01(15) . . . 1_655 ? O24 Sr2 O3W Sr1 78.38(16) . . . 1_655 ? O10 Sr2 O3W Sr1 -96.20(16) . . . 1_655 ? O25 Sr2 O3W Sr1 125.27(18) . . . 1_655 ? N22 Sr2 O3W Sr1 101.01(17) . . . 1_655 ? Sr1 O5 C1 N2 -95.7(4) . . . . ? Sr1 O5 C1 N1 86.1(4) . . . . ? C16 N2 C1 O5 -2.8(5) . . . . ? C49 N2 C1 O5 -179.2(3) . . . . ? C16 N2 C1 N1 175.6(3) . . . . ? C49 N2 C1 N1 -0.8(4) . . . . ? C18 N1 C1 O5 6.1(5) . . . . ? C50 N1 C1 O5 178.1(3) . . . . ? C18 N1 C1 N2 -172.3(3) . . . . ? C50 N1 C1 N2 -0.3(4) . . . . ? Sr1 O4 C2 N7 -93.7(4) . . . . ? Sr1 O4 C2 N8 88.6(4) . . . . ? C47 N7 C2 O4 -178.4(3) . . . . ? C14 N7 C2 O4 -3.6(5) . . . . ? C47 N7 C2 N8 -0.4(4) . . . . ? C14 N7 C2 N8 174.4(3) . . . . ? C16 N8 C2 O4 0.2(5) . . . . ? C48 N8 C2 O4 179.7(3) . . . . ? C16 N8 C2 N7 -177.7(3) . . . . ? C48 N8 C2 N7 1.7(4) . . . . ? Sr1 O3 C3 N9 -83.3(4) . . . . ? Sr1 O3 C3 N10 101.2(4) . . . . ? C12 N9 C3 O3 -5.3(5) . . . . ? C45 N9 C3 O3 -177.2(3) . . . . ? C12 N9 C3 N10 170.8(3) . . . . ? C45 N9 C3 N10 -1.1(4) . . . . ? C14 N10 C3 O3 -5.6(5) . . . . ? C46 N10 C3 O3 179.8(3) . . . . ? C14 N10 C3 N9 178.3(3) . . . . ? C46 N10 C3 N9 3.7(4) . . . . ? Sr1 O9 C4 N13 89.8(4) . . . . ? Sr1 O9 C4 N15 -92.8(4) . . . . ? C12 N13 C4 O9 -1.2(5) . . . . ? C44 N13 C4 O9 176.9(3) . . . . ? C12 N13 C4 N15 -179.0(3) . . . . ? C44 N13 C4 N15 -0.9(4) . . . . ? C11 N15 C4 O9 -1.9(5) . . . . ? C43 N15 C4 O9 -175.6(3) . . . . ? C11 N15 C4 N13 175.9(3) . . . . ? C43 N15 C4 N13 2.2(4) . . . . ? Sr2 O2 C5 N16 -87.4(4) . . . . ? Sr2 O2 C5 N14 94.8(4) . . . . ? C13 N16 C5 O2 -5.7(6) . . . . ? C44 N16 C5 O2 -176.0(3) . . . . ? C13 N16 C5 N14 172.5(3) . . . . ? C44 N16 C5 N14 2.2(4) . . . . ? C10 N14 C5 O2 -3.5(6) . . . . ? C43 N14 C5 O2 177.3(3) . . . . ? C10 N14 C5 N16 178.4(3) . . . . ? C43 N14 C5 N16 -0.8(4) . . . . ? Sr2 O8 C6 N11 -90.4(4) . . . . ? Sr2 O8 C6 N12 92.3(4) . . . . ? C15 N11 C6 O8 -3.3(5) . . . . ? C46 N11 C6 O8 -177.5(3) . . . . ? C15 N11 C6 N12 174.3(3) . . . . ? C46 N11 C6 N12 0.1(4) . . . . ? C13 N12 C6 O8 -2.0(5) . . . . ? C45 N12 C6 O8 -180.0(3) . . . . ? C13 N12 C6 N11 -179.7(3) . . . . ? C45 N12 C6 N11 2.4(4) . . . . ? Sr2 O7 C7 N5 -86.6(4) . . . . ? Sr2 O7 C7 N6 97.4(4) . . . . ? C48 N5 C7 O7 179.6(3) . . . . ? C17 N5 C7 O7 -2.5(5) . . . . ? C48 N5 C7 N6 -3.8(4) . . . . ? C17 N5 C7 N6 174.1(3) . . . . ? C15 N6 C7 O7 -3.7(5) . . . . ? C47 N6 C7 O7 -178.1(3) . . . . ? C15 N6 C7 N5 179.7(3) . . . . ? C47 N6 C7 N5 5.4(4) . . . . ? Sr2 O6 C8 N4 87.3(4) . . . . ? Sr2 O6 C8 N3 -95.2(4) . . . . ? C17 N4 C8 O6 3.2(5) . . . . ? C49 N4 C8 O6 178.1(3) . . . . ? C17 N4 C8 N3 -174.7(3) . . . . ? C49 N4 C8 N3 0.3(4) . . . . ? C19 N3 C8 O6 2.5(5) . . . . ? C50 N3 C8 O6 -180.0(3) . . . . ? C19 N3 C8 N4 -179.7(3) . . . . ? C50 N3 C8 N4 -2.1(4) . . . . ? Sr2 O10 C9 N20 87.9(4) . . . . ? Sr2 O10 C9 N19 -96.4(4) . . . . ? C19 N20 C9 O10 1.4(5) . . . . ? C42 N20 C9 O10 174.6(3) . . . . ? C19 N20 C9 N19 -174.8(3) . . . . ? C42 N20 C9 N19 -1.6(4) . . . . ? C10 N19 C9 O10 1.3(5) . . . . ? C41 N19 C9 O10 -174.1(3) . . . . ? C10 N19 C9 N20 177.5(3) . . . . ? C41 N19 C9 N20 2.2(4) . . . . ? C5 N14 C10 N19 -92.1(4) . . . . ? C43 N14 C10 N19 87.0(4) . . . . ? C9 N19 C10 N14 93.6(4) . . . . ? C41 N19 C10 N14 -91.8(4) . . . . ? C4 N15 C11 N17 95.3(4) . . . . ? C43 N15 C11 N17 -91.8(4) . . . . ? C20 N17 C11 N15 -90.7(4) . . . . ? C41 N17 C11 N15 85.6(4) . . . . ? C4 N13 C12 N9 -96.9(4) . . . . ? C44 N13 C12 N9 85.3(4) . . . . ? C3 N9 C12 N13 99.3(4) . . . . ? C45 N9 C12 N13 -89.9(4) . . . . ? C5 N16 C13 N12 100.1(4) . . . . ? C44 N16 C13 N12 -90.8(4) . . . . ? C6 N12 C13 N16 -93.7(4) . . . . ? C45 N12 C13 N16 84.0(4) . . . . ? C3 N10 C14 N7 -89.2(4) . . . . ? C46 N10 C14 N7 84.7(4) . . . . ? C2 N7 C14 N10 94.2(4) . . . . ? C47 N7 C14 N10 -91.7(4) . . . . ? C7 N6 C15 N11 -88.6(4) . . . . ? C47 N6 C15 N11 85.0(4) . . . . ? C6 N11 C15 N6 96.1(4) . . . . ? C46 N11 C15 N6 -90.5(4) . . . . ? C2 N8 C16 N2 -92.4(4) . . . . ? C48 N8 C16 N2 88.2(4) . . . . ? C1 N2 C16 N8 94.3(4) . . . . ? C49 N2 C16 N8 -89.7(4) . . . . ? C8 N4 C17 N5 -98.5(4) . . . . ? C49 N4 C17 N5 87.2(4) . . . . ? C7 N5 C17 N4 94.7(4) . . . . ? C48 N5 C17 N4 -87.7(4) . . . . ? C20 N18 C18 N1 94.4(4) . . . . ? C42 N18 C18 N1 -84.2(4) . . . . ? C1 N1 C18 N18 -97.3(4) . . . . ? C50 N1 C18 N18 91.7(4) . . . . ? C8 N3 C19 N20 93.5(4) . . . . ? C50 N3 C19 N20 -83.7(4) . . . . ? C9 N20 C19 N3 -96.9(4) . . . . ? C42 N20 C19 N3 90.8(4) . . . . ? Sr1 O1 C20 N18 -90.2(4) . . . . ? Sr1 O1 C20 N17 94.5(4) . . . . ? C18 N18 C20 O1 3.1(5) . . . . ? C42 N18 C20 O1 -178.1(3) . . . . ? C18 N18 C20 N17 179.1(3) . . . . ? C42 N18 C20 N17 -2.1(4) . . . . ? C11 N17 C20 O1 -5.1(5) . . . . ? C41 N17 C20 O1 178.2(3) . . . . ? C11 N17 C20 N18 178.9(3) . . . . ? C41 N17 C20 N18 2.2(4) . . . . ? C48 C21 C22 C23 -55.2(4) . . . . ? C21 C22 C23 C24 3.2(4) . . . . ? C22 C23 C24 C47 51.3(4) . . . . ? C46 C25 C26 C27 -56.0(4) . . . . ? C25 C26 C27 C28 5.1(5) . . . . ? C26 C27 C28 C45 49.8(4) . . . . ? C44 C29 C30 C31 50.9(5) . . . . ? C29 C30 C31 C32 2.8(5) . . . . ? C30 C31 C32 C43 -54.9(5) . . . . ? C41 C33 C34 C35 -54.2(4) . . . . ? C33 C34 C35 C36 0.9(4) . . . . ? C34 C35 C36 C42 53.4(4) . . . . ? C50 C37 C38 C39 -53.1(4) . . . . ? C37 C38 C39 C40 0.1(5) . . . . ? C38 C39 C40 C49 51.6(4) . . . . ? C20 N17 C41 N19 108.7(3) . . . . ? C11 N17 C41 N19 -67.9(4) . . . . ? C20 N17 C41 C33 -122.8(3) . . . . ? C11 N17 C41 C33 60.6(4) . . . . ? C20 N17 C41 C42 -1.4(3) . . . . ? C11 N17 C41 C42 -178.0(3) . . . . ? C9 N19 C41 N17 -111.6(3) . . . . ? C10 N19 C41 N17 73.4(4) . . . . ? C9 N19 C41 C33 119.5(3) . . . . ? C10 N19 C41 C33 -55.5(4) . . . . ? C9 N19 C41 C42 -1.8(4) . . . . ? C10 N19 C41 C42 -176.8(3) . . . . ? C34 C33 C41 N17 169.1(3) . . . . ? C34 C33 C41 N19 -62.2(4) . . . . ? C34 C33 C41 C42 53.4(4) . . . . ? C20 N18 C42 N20 -108.9(3) . . . . ? C18 N18 C42 N20 69.9(4) . . . . ? C20 N18 C42 C36 122.1(3) . . . . ? C18 N18 C42 C36 -59.1(4) . . . . ? C20 N18 C42 C41 1.2(3) . . . . ? C18 N18 C42 C41 179.9(3) . . . . ? C9 N20 C42 N18 110.8(3) . . . . ? C19 N20 C42 N18 -76.4(4) . . . . ? C9 N20 C42 C36 -119.8(3) . . . . ? C19 N20 C42 C36 53.1(4) . . . . ? C9 N20 C42 C41 0.5(4) . . . . ? C19 N20 C42 C41 173.4(3) . . . . ? C35 C36 C42 N18 -169.2(3) . . . . ? C35 C36 C42 N20 61.2(4) . . . . ? C35 C36 C42 C41 -53.5(4) . . . . ? N17 C41 C42 N18 0.1(3) . . . . ? N19 C41 C42 N18 -117.1(3) . . . . ? C33 C41 C42 N18 121.9(3) . . . . ? N17 C41 C42 N20 117.9(3) . . . . ? N19 C41 C42 N20 0.7(3) . . . . ? C33 C41 C42 N20 -120.3(3) . . . . ? N17 C41 C42 C36 -121.6(3) . . . . ? N19 C41 C42 C36 121.2(3) . . . . ? C33 C41 C42 C36 0.2(4) . . . . ? C4 N15 C43 N14 -111.9(3) . . . . ? C11 N15 C43 N14 74.8(4) . . . . ? C4 N15 C43 C32 118.3(3) . . . . ? C11 N15 C43 C32 -55.0(4) . . . . ? C4 N15 C43 C44 -2.4(4) . . . . ? C11 N15 C43 C44 -175.8(3) . . . . ? C5 N14 C43 N15 108.8(3) . . . . ? C10 N14 C43 N15 -70.4(4) . . . . ? C5 N14 C43 C32 -121.5(3) . . . . ? C10 N14 C43 C32 59.3(4) . . . . ? C5 N14 C43 C44 -0.7(4) . . . . ? C10 N14 C43 C44 -179.9(3) . . . . ? C31 C32 C43 N15 -63.4(4) . . . . ? C31 C32 C43 N14 167.2(3) . . . . ? C31 C32 C43 C44 51.9(4) . . . . ? C4 N13 C44 N16 109.1(3) . . . . ? C12 N13 C44 N16 -72.9(4) . . . . ? C4 N13 C44 C29 -122.2(3) . . . . ? C12 N13 C44 C29 55.7(4) . . . . ? C4 N13 C44 C43 -0.5(4) . . . . ? C12 N13 C44 C43 177.4(3) . . . . ? C5 N16 C44 N13 -112.0(3) . . . . ? C13 N16 C44 N13 78.1(4) . . . . ? C5 N16 C44 C29 119.1(3) . . . . ? C13 N16 C44 C29 -50.8(4) . . . . ? C5 N16 C44 C43 -2.5(4) . . . . ? C13 N16 C44 C43 -172.4(3) . . . . ? C30 C29 C44 N13 62.6(4) . . . . ? C30 C29 C44 N16 -168.9(3) . . . . ? C30 C29 C44 C43 -53.2(4) . . . . ? N15 C43 C44 N13 1.7(3) . . . . ? N14 C43 C44 N13 118.4(3) . . . . ? C32 C43 C44 N13 -120.0(3) . . . . ? N15 C43 C44 N16 -114.9(3) . . . . ? N14 C43 C44 N16 1.8(3) . . . . ? C32 C43 C44 N16 123.4(3) . . . . ? N15 C43 C44 C29 123.5(3) . . . . ? N14 C43 C44 C29 -119.7(3) . . . . ? C32 C43 C44 C29 1.9(4) . . . . ? C6 N12 C45 N9 106.5(3) . . . . ? C13 N12 C45 N9 -71.3(4) . . . . ? C6 N12 C45 C28 -124.4(3) . . . . ? C13 N12 C45 C28 57.7(4) . . . . ? C6 N12 C45 C46 -3.5(4) . . . . ? C13 N12 C45 C46 178.6(3) . . . . ? C3 N9 C45 N12 -111.6(3) . . . . ? C12 N9 C45 N12 77.0(4) . . . . ? C3 N9 C45 C28 119.2(3) . . . . ? C12 N9 C45 C28 -52.3(4) . . . . ? C3 N9 C45 C46 -1.7(4) . . . . ? C12 N9 C45 C46 -173.1(3) . . . . ? C27 C28 C45 N12 60.3(4) . . . . ? C27 C28 C45 N9 -170.0(3) . . . . ? C27 C28 C45 C46 -54.8(4) . . . . ? C3 N10 C46 N11 105.6(3) . . . . ? C14 N10 C46 N11 -68.8(4) . . . . ? C3 N10 C46 C25 -125.1(3) . . . . ? C14 N10 C46 C25 60.6(4) . . . . ? C3 N10 C46 C45 -4.5(4) . . . . ? C14 N10 C46 C45 -178.9(3) . . . . ? C6 N11 C46 N10 -112.2(3) . . . . ? C15 N11 C46 N10 73.9(4) . . . . ? C6 N11 C46 C25 117.8(3) . . . . ? C15 N11 C46 C25 -56.1(4) . . . . ? C6 N11 C46 C45 -2.2(4) . . . . ? C15 N11 C46 C45 -176.1(3) . . . . ? C26 C25 C46 N10 165.4(3) . . . . ? C26 C25 C46 N11 -64.3(4) . . . . ? C26 C25 C46 C45 50.2(4) . . . . ? N12 C45 C46 N10 121.4(3) . . . . ? N9 C45 C46 N10 3.5(3) . . . . ? C28 C45 C46 N10 -117.4(3) . . . . ? N12 C45 C46 N11 3.2(3) . . . . ? N9 C45 C46 N11 -114.7(3) . . . . ? C28 C45 C46 N11 124.4(3) . . . . ? N12 C45 C46 C25 -116.9(3) . . . . ? N9 C45 C46 C25 125.2(3) . . . . ? C28 C45 C46 C25 4.2(4) . . . . ? C7 N6 C47 N7 105.3(3) . . . . ? C15 N6 C47 N7 -68.7(4) . . . . ? C7 N6 C47 C24 -125.0(3) . . . . ? C15 N6 C47 C24 61.0(4) . . . . ? C7 N6 C47 C48 -4.5(3) . . . . ? C15 N6 C47 C48 -178.6(3) . . . . ? C2 N7 C47 N6 -110.7(3) . . . . ? C14 N7 C47 N6 74.8(4) . . . . ? C2 N7 C47 C24 119.8(3) . . . . ? C14 N7 C47 C24 -54.7(4) . . . . ? C2 N7 C47 C48 -0.9(4) . . . . ? C14 N7 C47 C48 -175.4(3) . . . . ? C23 C24 C47 N6 61.7(4) . . . . ? C23 C24 C47 N7 -168.6(3) . . . . ? C23 C24 C47 C48 -53.3(4) . . . . ? C7 N5 C48 N8 -108.9(3) . . . . ? C17 N5 C48 N8 73.3(4) . . . . ? C7 N5 C48 C21 122.3(3) . . . . ? C17 N5 C48 C21 -55.5(4) . . . . ? C7 N5 C48 C47 1.0(3) . . . . ? C17 N5 C48 C47 -176.8(3) . . . . ? C2 N8 C48 N5 107.7(3) . . . . ? C16 N8 C48 N5 -72.9(4) . . . . ? C2 N8 C48 C21 -123.1(3) . . . . ? C16 N8 C48 C21 56.3(4) . . . . ? C2 N8 C48 C47 -2.2(4) . . . . ? C16 N8 C48 C47 177.3(3) . . . . ? C22 C21 C48 N5 -63.3(4) . . . . ? C22 C21 C48 N8 167.7(3) . . . . ? C22 C21 C48 C47 52.4(4) . . . . ? N6 C47 C48 N5 2.0(3) . . . . ? N7 C47 C48 N5 -115.5(3) . . . . ? C24 C47 C48 N5 123.0(3) . . . . ? N6 C47 C48 N8 119.3(3) . . . . ? N7 C47 C48 N8 1.8(3) . . . . ? C24 C47 C48 N8 -119.7(3) . . . . ? N6 C47 C48 C21 -119.8(3) . . . . ? N7 C47 C48 C21 122.7(3) . . . . ? C24 C47 C48 C21 1.2(4) . . . . ? C1 N2 C49 N4 -108.3(3) . . . . ? C16 N2 C49 N4 75.4(4) . . . . ? C1 N2 C49 C40 123.2(3) . . . . ? C16 N2 C49 C40 -53.0(4) . . . . ? C1 N2 C49 C50 1.4(4) . . . . ? C16 N2 C49 C50 -174.9(3) . . . . ? C8 N4 C49 N2 111.1(3) . . . . ? C17 N4 C49 N2 -74.2(4) . . . . ? C8 N4 C49 C40 -120.7(3) . . . . ? C17 N4 C49 C40 54.0(4) . . . . ? C8 N4 C49 C50 1.5(4) . . . . ? C17 N4 C49 C50 176.2(3) . . . . ? C39 C40 C49 N2 -166.6(3) . . . . ? C39 C40 C49 N4 65.1(4) . . . . ? C39 C40 C49 C50 -51.0(4) . . . . ? C8 N3 C50 N1 -107.5(3) . . . . ? C19 N3 C50 N1 69.9(4) . . . . ? C8 N3 C50 C37 123.1(3) . . . . ? C19 N3 C50 C37 -59.5(4) . . . . ? C8 N3 C50 C49 2.9(4) . . . . ? C19 N3 C50 C49 -179.7(3) . . . . ? C1 N1 C50 N3 111.4(3) . . . . ? C18 N1 C50 N3 -76.9(4) . . . . ? C1 N1 C50 C37 -119.5(3) . . . . ? C18 N1 C50 C37 52.3(5) . . . . ? C1 N1 C50 C49 1.1(4) . . . . ? C18 N1 C50 C49 172.8(3) . . . . ? C38 C37 C50 N3 -61.8(4) . . . . ? C38 C37 C50 N1 168.6(3) . . . . ? C38 C37 C50 C49 53.2(4) . . . . ? N2 C49 C50 N3 -119.3(3) . . . . ? N4 C49 C50 N3 -2.5(3) . . . . ? C40 C49 C50 N3 119.4(3) . . . . ? N2 C49 C50 N1 -1.4(3) . . . . ? N4 C49 C50 N1 115.5(3) . . . . ? C40 C49 C50 N1 -122.7(3) . . . . ? N2 C49 C50 C37 120.0(3) . . . . ? N4 C49 C50 C37 -123.2(3) . . . . ? C40 C49 C50 C37 -1.3(4) . . . . ? O23 N21 O21 Sr1 -174.1(6) . . . . ? O22 N21 O21 Sr1 15.4(10) . . . . ? O1W Sr1 O21 N21 -100.9(7) . . . . ? O5 Sr1 O21 N21 80.4(7) . . . . ? O9 Sr1 O21 N21 -128.8(7) . . . . ? O1 Sr1 O21 N21 156.6(7) . . . . ? O3 Sr1 O21 N21 -53.6(7) . . . . ? O2W Sr1 O21 N21 137.8(6) . . . . ? O4 Sr1 O21 N21 11.8(7) . . . . ? O3W Sr1 O21 N21 39.1(8) 1_455 . . . ? O22 N21 O23 Sr2 -8.0(11) . . . . ? O21 N21 O23 Sr2 -178.0(5) . . . . ? O7 Sr2 O23 N21 -18.5(8) . . . . ? O6 Sr2 O23 N21 -91.9(8) . . . . ? O3W Sr2 O23 N21 -171.1(7) . . . . ? O8 Sr2 O23 N21 50.2(8) . . . . ? O2 Sr2 O23 N21 121.5(8) . . . . ? O24 Sr2 O23 N21 33.6(10) . . . . ? O10 Sr2 O23 N21 -165.7(8) . . . . ? O25 Sr2 O23 N21 -69.7(9) . . . . ? N22 Sr2 O23 N21 -23.4(11) . . . . ? O23 Sr2 N22 O26 54(4) . . . . ? O7 Sr2 N22 O26 49(3) . . . . ? O6 Sr2 N22 O26 120(3) . . . . ? O3W Sr2 N22 O26 -152(3) . . . . ? O8 Sr2 N22 O26 -18(3) . . . . ? O2 Sr2 N22 O26 -84(3) . . . . ? O24 Sr2 N22 O26 -48(3) . . . . ? O10 Sr2 N22 O26 -172(3) . . . . ? O25 Sr2 N22 O26 137(3) . . . . ? O23 Sr2 N22 O25 -82.3(5) . . . . ? O7 Sr2 N22 O25 -87.5(2) . . . . ? O6 Sr2 N22 O25 -16.3(2) . . . . ? O3W Sr2 N22 O25 71.1(2) . . . . ? O8 Sr2 N22 O25 -154.7(2) . . . . ? O2 Sr2 N22 O25 139.2(2) . . . . ? O24 Sr2 N22 O25 175.1(4) . . . . ? O10 Sr2 N22 O25 52.0(3) . . . . ? O23 Sr2 N22 O24 102.6(5) . . . . ? O7 Sr2 N22 O24 97.5(2) . . . . ? O6 Sr2 N22 O24 168.6(2) . . . . ? O3W Sr2 N22 O24 -104.0(2) . . . . ? O8 Sr2 N22 O24 30.2(2) . . . . ? O2 Sr2 N22 O24 -35.9(3) . . . . ? O10 Sr2 N22 O24 -123.1(2) . . . . ? O25 Sr2 N22 O24 -175.1(4) . . . . ? O26 N22 O24 Sr2 175.5(3) . . . . ? O25 N22 O24 Sr2 -5.0(4) . . . . ? O23 Sr2 O24 N22 -130.5(3) . . . . ? O7 Sr2 O24 N22 -76.3(2) . . . . ? O6 Sr2 O24 N22 -12.6(3) . . . . ? O3W Sr2 O24 N22 69.3(2) . . . . ? O8 Sr2 O24 N22 -147.9(2) . . . . ? O2 Sr2 O24 N22 150.0(2) . . . . ? O10 Sr2 O24 N22 76.2(3) . . . . ? O25 Sr2 O24 N22 2.7(2) . . . . ? O26 N22 O25 Sr2 -175.8(3) . . . . ? O24 N22 O25 Sr2 4.7(4) . . . . ? O23 Sr2 O25 N22 139.7(3) . . . . ? O7 Sr2 O25 N22 85.2(2) . . . . ? O6 Sr2 O25 N22 162.8(2) . . . . ? O3W Sr2 O25 N22 -99.2(2) . . . . ? O8 Sr2 O25 N22 27.2(2) . . . . ? O2 Sr2 O25 N22 -56.9(3) . . . . ? O24 Sr2 O25 N22 -2.7(2) . . . . ? O10 Sr2 O25 N22 -137.8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 1.440 _refine_diff_density_min -1.041 _refine_diff_density_rms 0.110 # Attachment '- compound 3.cif' data_kk _database_code_depnum_ccdc_archive 'CCDC 856277' #TrackingRef '- compound 3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H90 Ba N22 O31' _chemical_formula_weight 1632.78 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' Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 23.864(9) _cell_length_b 18.914(7) _cell_length_c 29.501(11) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13316(8) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.29 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.629 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6784 _exptl_absorpt_coefficient_mu 0.704 _exptl_absorpt_correction_type 'multi scan' _exptl_absorpt_correction_T_min 0.7958 _exptl_absorpt_correction_T_max 0.9079 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _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 'Bruker Smart Apex 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_% none _diffrn_reflns_number 83274 _diffrn_reflns_av_R_equivalents 0.1094 _diffrn_reflns_av_sigmaI/netI 0.0687 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12765 _reflns_number_gt 9217 _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 'Bruker SHELXTL' _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^)+(0.0685P)^2^+22.3325P] 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 constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00008(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 12765 _refine_ls_number_parameters 938 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0858 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1489 _refine_ls_wR_factor_gt 0.1326 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.001 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 Ba1 Ba 0.733735(11) 0.295069(12) 0.670792(8) 0.02067(10) Uani 1 1 d . . . O1 O 0.81180(13) 0.27157(15) 0.59991(10) 0.0256(7) Uani 1 1 d . . . O2 O 0.68688(13) 0.21963(15) 0.59965(10) 0.0262(7) Uani 1 1 d . . . O3 O 0.64819(13) 0.21001(14) 0.70131(10) 0.0246(7) Uani 1 1 d . . . O4 O 0.74767(14) 0.25844(16) 0.76026(10) 0.0276(7) Uani 1 1 d . . . O5 O 0.84886(13) 0.29660(15) 0.69759(10) 0.0260(7) Uani 1 1 d . . . O6 O 0.76330(13) -0.08919(15) 0.60907(10) 0.0249(7) Uani 1 1 d . . . O7 O 0.73205(12) -0.08236(15) 0.70731(10) 0.0237(7) Uani 1 1 d . . . O8 O 0.83496(14) -0.04376(15) 0.77683(11) 0.0298(7) Uani 1 1 d . . . O9 O 0.93497(14) -0.00035(15) 0.71056(10) 0.0297(8) Uani 1 1 d . . . O10 O 0.89482(14) -0.02732(16) 0.61111(11) 0.0323(8) Uani 1 1 d . . . O11 O 1.0460(2) 0.3274(3) 0.5948(2) 0.0869(17) Uani 1 1 d . . . O12 O 0.9816(2) 0.4065(2) 0.59051(17) 0.0731(14) Uani 1 1 d . . . O13 O 1.0617(2) 0.4329(3) 0.6175(2) 0.0912(17) Uani 1 1 d . . . O14 O 1.1373(2) 0.0720(3) 0.54436(16) 0.097(2) Uani 1 1 d . . . O15 O 1.09803(19) 0.1246(3) 0.59947(16) 0.0761(15) Uani 1 1 d . . . O16 O 1.1072(3) 0.0146(3) 0.6021(2) 0.108(2) Uani 1 1 d . . . N1 N 0.89538(15) 0.22280(18) 0.74665(12) 0.0222(8) Uani 1 1 d . . . N2 N 0.81646(16) 0.19163(18) 0.79446(12) 0.0226(8) Uani 1 1 d . . . N3 N 0.72873(15) 0.15135(18) 0.79374(12) 0.0233(8) Uani 1 1 d . . . N4 N 0.64600(15) 0.11631(17) 0.75106(11) 0.0195(8) Uani 1 1 d . . . N5 N 0.62232(16) 0.09805(17) 0.67909(11) 0.0204(8) Uani 1 1 d . . . N6 N 0.65476(16) 0.10469(18) 0.60137(12) 0.0225(8) Uani 1 1 d . . . N7 N 0.72698(16) 0.13105(18) 0.55712(12) 0.0227(8) Uani 1 1 d . . . N8 N 0.82324(16) 0.17304(18) 0.55480(12) 0.0236(8) Uani 1 1 d . . . N9 N 0.89371(16) 0.20646(17) 0.59911(12) 0.0225(8) Uani 1 1 d . . . N10 N 0.92503(16) 0.23061(19) 0.67569(11) 0.0218(8) Uani 1 1 d . . . N11 N 0.85184(15) 0.07092(18) 0.79990(12) 0.0219(8) Uani 1 1 d . . . N12 N 0.93096(16) 0.10201(18) 0.75218(12) 0.0231(8) Uani 1 1 d . . . N13 N 0.95674(16) 0.10761(19) 0.68007(12) 0.0237(8) Uani 1 1 d . . . N14 N 0.92845(16) 0.08604(18) 0.60223(12) 0.0243(8) Uani 1 1 d . . . N15 N 0.85581(16) 0.05123(18) 0.56080(12) 0.0227(8) Uani 1 1 d . . . N16 N 0.75945(16) 0.00968(18) 0.56301(12) 0.0214(8) Uani 1 1 d . . . N17 N 0.68473(15) -0.01835(18) 0.60454(11) 0.0199(8) Uani 1 1 d . . . N18 N 0.65327(16) -0.02401(18) 0.68279(11) 0.0224(8) Uani 1 1 d . . . N19 N 0.68578(15) -0.00249(18) 0.75186(11) 0.0202(8) Uani 1 1 d . . . N20 N 0.76388(15) 0.03093(18) 0.79974(12) 0.0212(8) Uani 1 1 d . . . N21 N 1.0302(2) 0.3886(3) 0.60048(19) 0.0559(14) Uani 1 1 d . . . N22 N 1.1146(2) 0.0709(3) 0.58040(19) 0.0591(14) Uani 1 1 d . . . O1W O 0.64136(16) 0.37290(18) 0.69834(14) 0.0464(10) Uani 1 1 d . . . O2W O 0.7739(2) 0.1542(2) 0.67591(16) 0.0675(14) Uani 1 1 d . . . O3W O 0.81287(17) 0.02431(18) 0.67857(13) 0.0451(10) Uani 1 1 d . . . O4W O 0.6125(3) 0.2665(3) 0.4623(2) 0.107(2) Uani 1 1 d . . . O5W O 0.7534(3) 0.1727(5) 0.4056(3) 0.140(3) Uani 1 1 d . . . O6W O 0.9547(3) -0.1462(3) 0.6232(2) 0.105(2) Uani 1 1 d . . . O7W O 0.9402(2) 0.2929(2) 0.87598(16) 0.0690(13) Uani 1 1 d . . . O8W O 1.1486(2) -0.1157(3) 0.62624(16) 0.0906(17) Uani 1 1 d . . . O9W O 0.8391(2) -0.1549(3) 0.84687(19) 0.0942(18) Uani 1 1 d . . . O10W O 0.9204(2) 0.3387(3) 0.51882(18) 0.0881(16) Uani 1 1 d . . . O11W O 0.9782(2) 0.2971(3) 0.44314(17) 0.0805(15) Uani 1 1 d . . . O12W O 0.7364(2) 0.2899(3) 0.45635(19) 0.0844(17) Uani 1 1 d . . . O13W O 0.5877(2) 0.2668(3) 0.55189(19) 0.0851(16) Uani 1 1 d . . . O15W O 0.6943(2) -0.1411(2) 0.51783(13) 0.0577(12) Uani 1 1 d . . . O14W O 0.48209(17) 0.0775(2) 0.60941(14) 0.0574(11) Uani 1 1 d . . . C1 C 0.64049(18) 0.1475(2) 0.70951(14) 0.0197(9) Uani 1 1 d . . . C2 C 0.68948(19) 0.1573(2) 0.58753(14) 0.0222(10) Uani 1 1 d . . . C3 C 0.84022(19) 0.2212(2) 0.58645(14) 0.0221(10) Uani 1 1 d . . . C4 C 0.88557(19) 0.2538(2) 0.70564(14) 0.0208(9) Uani 1 1 d . . . C5 C 0.76320(19) 0.2058(2) 0.78055(14) 0.0215(10) Uani 1 1 d . . . C6 C 0.63447(18) 0.0405(2) 0.74975(14) 0.0202(9) Uani 1 1 d . . . C7 C 0.61407(19) 0.0291(2) 0.69966(14) 0.0209(9) Uani 1 1 d . . . C8 C 0.66402(19) 0.0391(2) 0.57610(14) 0.0207(9) Uani 1 1 d . . . C9 C 0.71614(19) 0.0573(2) 0.54584(14) 0.0224(10) Uani 1 1 d . . . C10 C 0.86676(19) 0.1223(2) 0.54347(14) 0.0234(10) Uani 1 1 d . . . C11 C 0.91794(19) 0.1477(2) 0.57372(14) 0.0227(10) Uani 1 1 d . . . C12 C 0.96484(19) 0.1805(2) 0.69566(14) 0.0228(10) Uani 1 1 d . . . C13 C 0.94460(18) 0.1767(2) 0.74662(14) 0.0204(9) Uani 1 1 d . . . C14 C 0.82048(19) 0.1280(2) 0.82198(14) 0.0206(9) Uani 1 1 d . . . C15 C 0.75880(19) 0.0996(2) 0.82152(14) 0.0203(9) Uani 1 1 d . . . C16 C 0.8184(2) 0.0138(2) 0.79019(14) 0.0237(10) Uani 1 1 d . . . C17 C 0.69389(18) -0.0402(2) 0.71323(14) 0.0195(9) Uani 1 1 d . . . C18 C 0.73862(18) -0.0377(2) 0.59395(14) 0.0206(10) Uani 1 1 d . . . C19 C 0.8933(2) 0.0314(2) 0.59330(15) 0.0248(10) Uani 1 1 d . . . C20 C 0.93947(19) 0.0631(2) 0.71394(15) 0.0230(10) Uani 1 1 d . . . C21 C 0.9367(2) 0.0831(3) 0.48479(17) 0.0397(13) Uani 1 1 d . . . H21A H 0.9464 0.0875 0.4526 0.048 Uiso 1 1 calc R . . H21B H 0.9310 0.0328 0.4912 0.048 Uiso 1 1 calc R . . C22 C 0.9859(2) 0.1102(3) 0.51345(18) 0.0411(13) Uani 1 1 d . . . H22A H 1.0017 0.0707 0.5308 0.049 Uiso 1 1 calc R . . H22B H 1.0153 0.1282 0.4933 0.049 Uiso 1 1 calc R . . C23 C 0.9683(2) 0.1687(2) 0.54614(15) 0.0290(11) Uani 1 1 d . . . H23A H 0.9995 0.1796 0.5666 0.035 Uiso 1 1 calc R . . H23B H 0.9596 0.2116 0.5289 0.035 Uiso 1 1 calc R . . C24 C 1.0249(2) 0.2055(2) 0.69113(16) 0.0270(10) Uani 1 1 d . . . H24A H 1.0337 0.2124 0.6590 0.032 Uiso 1 1 calc R . . H24B H 1.0501 0.1690 0.7030 0.032 Uiso 1 1 calc R . . C25 C 1.0351(2) 0.2743(2) 0.71652(17) 0.0332(12) Uani 1 1 d . . . H25A H 1.0169 0.3130 0.7000 0.040 Uiso 1 1 calc R . . H25B H 1.0754 0.2839 0.7171 0.040 Uiso 1 1 calc R . . C26 C 1.0129(2) 0.2731(2) 0.76542(17) 0.0324(11) Uani 1 1 d . . . H26A H 1.0433 0.2864 0.7860 0.039 Uiso 1 1 calc R . . H26B H 0.9832 0.3086 0.7684 0.039 Uiso 1 1 calc R . . C27 C 0.9899(2) 0.2016(2) 0.77966(16) 0.0271(10) Uani 1 1 d . . . H27A H 0.9740 0.2051 0.8102 0.033 Uiso 1 1 calc R . . H27B H 1.0204 0.1669 0.7805 0.033 Uiso 1 1 calc R . . C28 C 0.8416(2) 0.1427(2) 0.86932(14) 0.0283(11) Uani 1 1 d . . . H28A H 0.8217 0.1834 0.8820 0.034 Uiso 1 1 calc R . . H28B H 0.8816 0.1543 0.8681 0.034 Uiso 1 1 calc R . . C29 C 0.8329(2) 0.0788(3) 0.89986(16) 0.0387(13) Uani 1 1 d . . . H29A H 0.8440 0.0912 0.9309 0.046 Uiso 1 1 calc R . . H29B H 0.8574 0.0403 0.8896 0.046 Uiso 1 1 calc R . . C30 C 0.7715(2) 0.0523(3) 0.90021(16) 0.0360(12) Uani 1 1 d . . . H30A H 0.7708 0.0024 0.8914 0.043 Uiso 1 1 calc R . . H30B H 0.7567 0.0557 0.9311 0.043 Uiso 1 1 calc R . . C31 C 0.7342(2) 0.0936(3) 0.86880(14) 0.0266(10) Uani 1 1 d . . . H31A H 0.7285 0.1411 0.8812 0.032 Uiso 1 1 calc R . . H31B H 0.6976 0.0703 0.8670 0.032 Uiso 1 1 calc R . . C32 C 0.59110(19) 0.0173(2) 0.78438(15) 0.0251(10) Uani 1 1 d . . . H32A H 0.5595 0.0504 0.7841 0.030 Uiso 1 1 calc R . . H32B H 0.6078 0.0181 0.8147 0.030 Uiso 1 1 calc R . . C33 C 0.5701(2) -0.0569(2) 0.77376(16) 0.0309(11) Uani 1 1 d . . . H33A H 0.5418 -0.0703 0.7962 0.037 Uiso 1 1 calc R . . H33B H 0.6014 -0.0902 0.7763 0.037 Uiso 1 1 calc R . . C34 C 0.5446(2) -0.0627(2) 0.72591(16) 0.0324(11) Uani 1 1 d . . . H34A H 0.5613 -0.1032 0.7103 0.039 Uiso 1 1 calc R . . H34B H 0.5042 -0.0715 0.7286 0.039 Uiso 1 1 calc R . . C35 C 0.55366(19) 0.0035(2) 0.69750(15) 0.0253(10) Uani 1 1 d . . . H35A H 0.5288 0.0411 0.7084 0.030 Uiso 1 1 calc R . . H35B H 0.5438 -0.0065 0.6659 0.030 Uiso 1 1 calc R . . C36 C 0.6127(2) 0.0183(2) 0.54836(15) 0.0292(11) Uani 1 1 d . . . H36A H 0.6190 -0.0281 0.5346 0.035 Uiso 1 1 calc R . . H36B H 0.5801 0.0146 0.5684 0.035 Uiso 1 1 calc R . . C37 C 0.6007(2) 0.0720(3) 0.51147(17) 0.0388(13) Uani 1 1 d . . . H37A H 0.5883 0.1163 0.5256 0.047 Uiso 1 1 calc R . . H37B H 0.5700 0.0545 0.4925 0.047 Uiso 1 1 calc R . . C38 C 0.6518(2) 0.0874(3) 0.48112(16) 0.0374(13) Uani 1 1 d . . . H38A H 0.6427 0.0745 0.4498 0.045 Uiso 1 1 calc R . . H38B H 0.6597 0.1382 0.4818 0.045 Uiso 1 1 calc R . . C39 C 0.7041(2) 0.0470(2) 0.49588(14) 0.0264(10) Uani 1 1 d . . . H39A H 0.6989 -0.0035 0.4897 0.032 Uiso 1 1 calc R . . H39B H 0.7363 0.0634 0.4781 0.032 Uiso 1 1 calc R . . C40 C 0.8821(2) 0.1222(2) 0.49329(15) 0.0300(11) Uani 1 1 d . . . H40A H 0.8520 0.0997 0.4760 0.036 Uiso 1 1 calc R . . H40B H 0.8857 0.1711 0.4827 0.036 Uiso 1 1 calc R . . C41 C 0.76798(18) 0.1758(2) 0.53482(14) 0.0215(10) Uani 1 1 d . . . H41A H 0.7707 0.1616 0.5029 0.026 Uiso 1 1 calc R . . H41B H 0.7546 0.2248 0.5356 0.026 Uiso 1 1 calc R . . C42 C 0.81469(19) 0.0017(2) 0.54336(15) 0.0246(10) Uani 1 1 d . . . H42A H 0.8119 0.0078 0.5104 0.030 Uiso 1 1 calc R . . H42B H 0.8279 -0.0466 0.5491 0.030 Uiso 1 1 calc R . . C43 C 0.60904(19) 0.1176(2) 0.63316(13) 0.0215(9) Uani 1 1 d . . . H43A H 0.5994 0.1680 0.6324 0.026 Uiso 1 1 calc R . . H43B H 0.5760 0.0909 0.6233 0.026 Uiso 1 1 calc R . . C44 C 0.65146(19) -0.0554(2) 0.63769(13) 0.0192(9) Uani 1 1 d . . . H44A H 0.6647 -0.1044 0.6396 0.023 Uiso 1 1 calc R . . H44B H 0.6125 -0.0565 0.6273 0.023 Uiso 1 1 calc R . . C45 C 0.66842(18) 0.1553(2) 0.78932(14) 0.0201(9) Uani 1 1 d . . . H45A H 0.6513 0.1371 0.8172 0.024 Uiso 1 1 calc R . . H45B H 0.6576 0.2050 0.7863 0.024 Uiso 1 1 calc R . . C46 C 0.71827(19) -0.0178(2) 0.79213(14) 0.0226(10) Uani 1 1 d . . . H46A H 0.6933 -0.0169 0.8185 0.027 Uiso 1 1 calc R . . H46B H 0.7335 -0.0658 0.7896 0.027 Uiso 1 1 calc R . . C47 C 0.86197(19) 0.2407(2) 0.78627(14) 0.0218(10) Uani 1 1 d . . . H47A H 0.8864 0.2417 0.8130 0.026 Uiso 1 1 calc R . . H47B H 0.8464 0.2883 0.7823 0.026 Uiso 1 1 calc R . . C48 C 0.91158(19) 0.0688(2) 0.79357(14) 0.0227(10) Uani 1 1 d . . . H48A H 0.9237 0.0193 0.7936 0.027 Uiso 1 1 calc R . . H48B H 0.9295 0.0922 0.8194 0.027 Uiso 1 1 calc R . . C49 C 0.9247(2) 0.2530(2) 0.62887(14) 0.0233(10) Uani 1 1 d . . . H49A H 0.9635 0.2559 0.6181 0.028 Uiso 1 1 calc R . . H49B H 0.9085 0.3005 0.6271 0.028 Uiso 1 1 calc R . . C50 C 0.97292(19) 0.0810(2) 0.63607(14) 0.0246(10) Uani 1 1 d . . . H50A H 0.9841 0.0314 0.6391 0.030 Uiso 1 1 calc R . . H50B H 1.0056 0.1076 0.6253 0.030 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 Ba1 0.02623(18) 0.01402(15) 0.02175(15) -0.00022(10) -0.00093(11) -0.00140(11) O1 0.0289(19) 0.0198(15) 0.0280(16) -0.0016(13) 0.0006(14) 0.0060(14) O2 0.032(2) 0.0176(15) 0.0292(16) -0.0016(13) -0.0017(14) -0.0014(14) O3 0.0285(19) 0.0181(16) 0.0272(16) 0.0002(12) 0.0010(14) 0.0003(13) O4 0.0332(19) 0.0213(16) 0.0281(17) 0.0038(14) -0.0015(14) 0.0015(14) O5 0.0288(19) 0.0212(16) 0.0281(17) 0.0014(13) -0.0002(14) 0.0056(14) O6 0.030(2) 0.0175(15) 0.0269(16) 0.0044(13) 0.0022(14) 0.0036(14) O7 0.0234(19) 0.0191(15) 0.0286(16) -0.0054(13) 0.0006(13) 0.0041(13) O8 0.030(2) 0.0224(17) 0.0372(18) -0.0022(14) -0.0006(15) 0.0046(14) O9 0.039(2) 0.0183(16) 0.0313(17) 0.0002(13) 0.0022(15) -0.0017(14) O10 0.039(2) 0.0219(17) 0.0358(18) 0.0053(14) -0.0063(16) -0.0013(15) O11 0.075(4) 0.050(3) 0.136(5) 0.014(3) 0.038(3) 0.012(3) O12 0.059(3) 0.072(3) 0.089(4) -0.003(3) -0.010(3) 0.018(3) O13 0.077(4) 0.086(4) 0.111(5) -0.008(3) -0.013(3) -0.022(3) O14 0.102(5) 0.145(5) 0.044(3) -0.036(3) 0.032(3) -0.018(4) O15 0.052(3) 0.108(4) 0.068(3) -0.032(3) 0.006(2) 0.007(3) O16 0.147(6) 0.100(5) 0.077(4) -0.003(4) -0.026(4) -0.035(4) N1 0.023(2) 0.0206(18) 0.0227(19) 0.0013(15) 0.0017(16) 0.0050(16) N2 0.021(2) 0.0205(18) 0.0265(19) 0.0044(15) -0.0008(16) -0.0006(16) N3 0.026(2) 0.0196(18) 0.0244(19) 0.0026(15) -0.0011(16) -0.0007(16) N4 0.024(2) 0.0140(17) 0.0204(17) -0.0027(14) -0.0008(15) 0.0001(15) N5 0.029(2) 0.0125(17) 0.0194(18) -0.0001(14) -0.0020(15) -0.0005(15) N6 0.026(2) 0.0168(18) 0.0246(19) -0.0016(15) 0.0007(16) -0.0004(16) N7 0.033(2) 0.0169(18) 0.0186(18) -0.0022(14) 0.0013(16) -0.0007(16) N8 0.023(2) 0.0202(18) 0.027(2) -0.0017(15) -0.0004(16) 0.0040(16) N9 0.024(2) 0.0182(18) 0.0252(19) -0.0022(15) 0.0024(16) 0.0037(16) N10 0.023(2) 0.0204(18) 0.0221(18) 0.0013(15) 0.0037(16) 0.0042(16) N11 0.020(2) 0.0199(18) 0.0255(19) -0.0008(15) 0.0002(16) 0.0015(16) N12 0.026(2) 0.0198(18) 0.0236(18) 0.0034(15) 0.0027(16) -0.0015(16) N13 0.028(2) 0.0193(19) 0.0241(19) -0.0012(15) 0.0028(16) -0.0026(16) N14 0.029(2) 0.0202(19) 0.0241(19) 0.0003(15) -0.0047(16) 0.0029(17) N15 0.027(2) 0.0163(18) 0.0245(19) -0.0008(15) 0.0010(16) -0.0006(16) N16 0.023(2) 0.0188(18) 0.0220(18) -0.0002(15) 0.0017(15) 0.0010(16) N17 0.021(2) 0.0183(18) 0.0208(18) 0.0015(14) 0.0017(15) 0.0009(15) N18 0.030(2) 0.0175(18) 0.0201(18) -0.0040(14) -0.0002(16) 0.0039(16) N19 0.022(2) 0.0196(18) 0.0192(17) -0.0008(14) -0.0007(15) 0.0033(16) N20 0.022(2) 0.0180(18) 0.0237(19) 0.0000(15) -0.0035(15) 0.0007(16) N21 0.049(4) 0.054(3) 0.064(3) 0.011(3) 0.012(3) 0.001(3) N22 0.053(4) 0.073(4) 0.050(3) -0.013(3) -0.021(3) -0.003(3) O1W 0.042(2) 0.0313(19) 0.066(3) -0.0043(18) 0.004(2) 0.0026(17) O2W 0.085(4) 0.033(2) 0.085(3) 0.004(2) 0.000(3) 0.024(2) O3W 0.050(3) 0.0241(18) 0.061(2) 0.0045(17) 0.0050(19) 0.0031(17) O4W 0.124(5) 0.094(4) 0.102(4) -0.001(4) -0.032(4) 0.030(4) O5W 0.075(4) 0.202(8) 0.142(6) -0.054(6) 0.010(4) -0.023(5) O6W 0.101(5) 0.071(4) 0.144(5) 0.015(4) -0.013(4) 0.035(3) O7W 0.073(3) 0.070(3) 0.064(3) -0.018(2) -0.003(2) -0.014(2) O8W 0.083(4) 0.130(5) 0.058(3) -0.016(3) -0.010(3) -0.008(3) O9W 0.065(4) 0.126(5) 0.091(4) 0.045(4) -0.005(3) -0.009(3) O10W 0.097(4) 0.077(4) 0.091(4) -0.016(3) -0.001(3) 0.017(3) O11W 0.096(4) 0.081(4) 0.064(3) 0.005(3) 0.007(3) 0.006(3) O12W 0.094(4) 0.084(4) 0.075(3) 0.036(3) -0.031(3) -0.013(3) O13W 0.073(4) 0.078(3) 0.104(4) 0.004(3) -0.016(3) 0.018(3) O15W 0.089(4) 0.040(2) 0.043(2) 0.0053(18) 0.001(2) 0.003(2) O14W 0.038(3) 0.079(3) 0.055(3) 0.008(2) -0.002(2) -0.002(2) C1 0.018(2) 0.018(2) 0.023(2) -0.0015(17) 0.0005(18) 0.0019(18) C2 0.028(3) 0.021(2) 0.018(2) 0.0009(17) -0.0061(19) 0.0015(19) C3 0.027(3) 0.019(2) 0.021(2) 0.0061(17) 0.0040(19) -0.0003(19) C4 0.022(3) 0.016(2) 0.025(2) -0.0030(17) -0.0013(19) -0.0029(19) C5 0.027(3) 0.022(2) 0.016(2) -0.0021(17) 0.0036(18) -0.003(2) C6 0.023(3) 0.016(2) 0.021(2) -0.0002(17) 0.0014(18) 0.0023(18) C7 0.025(3) 0.017(2) 0.020(2) -0.0033(17) 0.0001(18) 0.0023(19) C8 0.029(3) 0.016(2) 0.017(2) -0.0023(16) -0.0027(18) -0.0025(19) C9 0.029(3) 0.017(2) 0.021(2) 0.0022(17) -0.0023(19) -0.0003(19) C10 0.021(3) 0.025(2) 0.025(2) 0.0019(18) 0.0026(19) -0.0025(19) C11 0.024(3) 0.019(2) 0.025(2) 0.0011(18) -0.0008(19) 0.0032(19) C12 0.023(3) 0.020(2) 0.025(2) -0.0016(18) -0.0020(19) 0.0007(19) C13 0.018(2) 0.017(2) 0.026(2) 0.0013(17) 0.0000(18) -0.0018(18) C14 0.020(2) 0.020(2) 0.022(2) 0.0026(17) 0.0003(18) -0.0015(19) C15 0.019(2) 0.021(2) 0.021(2) -0.0023(17) -0.0016(18) 0.0012(18) C16 0.027(3) 0.023(2) 0.021(2) 0.0049(18) -0.0031(19) 0.001(2) C17 0.016(2) 0.015(2) 0.027(2) -0.0001(17) 0.0024(18) -0.0038(18) C18 0.023(3) 0.019(2) 0.020(2) -0.0061(17) -0.0015(18) -0.0034(19) C19 0.030(3) 0.020(2) 0.025(2) -0.0007(18) 0.006(2) 0.001(2) C20 0.019(3) 0.022(2) 0.028(2) 0.0000(18) -0.0038(19) 0.0019(19) C21 0.039(3) 0.050(3) 0.031(3) -0.007(2) 0.006(2) -0.003(3) C22 0.039(3) 0.045(3) 0.040(3) -0.009(2) 0.007(2) 0.004(3) C23 0.026(3) 0.032(3) 0.029(2) 0.000(2) 0.006(2) -0.005(2) C24 0.023(3) 0.024(2) 0.034(3) -0.002(2) 0.001(2) 0.002(2) C25 0.030(3) 0.024(2) 0.046(3) 0.001(2) -0.001(2) -0.006(2) C26 0.031(3) 0.027(2) 0.040(3) -0.003(2) -0.008(2) 0.000(2) C27 0.024(3) 0.028(2) 0.029(2) 0.000(2) -0.003(2) 0.003(2) C28 0.029(3) 0.033(3) 0.023(2) -0.003(2) 0.000(2) 0.002(2) C29 0.043(3) 0.049(3) 0.025(2) 0.005(2) -0.004(2) 0.001(3) C30 0.044(3) 0.043(3) 0.022(2) 0.008(2) -0.003(2) -0.003(2) C31 0.027(3) 0.034(3) 0.019(2) 0.0006(19) 0.0054(19) 0.001(2) C32 0.024(3) 0.027(2) 0.024(2) -0.0011(18) 0.0045(19) -0.002(2) C33 0.032(3) 0.028(2) 0.033(3) 0.007(2) 0.003(2) -0.004(2) C34 0.037(3) 0.023(2) 0.038(3) -0.001(2) 0.004(2) -0.005(2) C35 0.025(3) 0.024(2) 0.027(2) -0.0003(19) -0.0024(19) 0.000(2) C36 0.034(3) 0.024(2) 0.029(2) -0.0040(19) -0.008(2) -0.001(2) C37 0.037(3) 0.047(3) 0.033(3) 0.000(2) -0.006(2) 0.004(3) C38 0.044(3) 0.041(3) 0.028(3) 0.004(2) -0.007(2) 0.000(3) C39 0.031(3) 0.027(2) 0.021(2) -0.0014(18) -0.003(2) -0.001(2) C40 0.036(3) 0.030(2) 0.024(2) 0.0027(19) 0.005(2) -0.006(2) C41 0.025(3) 0.017(2) 0.022(2) 0.0051(17) 0.0011(18) 0.0003(19) C42 0.028(3) 0.021(2) 0.025(2) 0.0017(18) 0.0051(19) 0.000(2) C43 0.024(3) 0.020(2) 0.020(2) 0.0002(17) -0.0016(18) 0.0055(19) C44 0.023(3) 0.0124(19) 0.022(2) -0.0019(16) 0.0005(18) -0.0003(18) C45 0.018(2) 0.022(2) 0.020(2) -0.0005(17) 0.0010(18) 0.0014(19) C46 0.025(3) 0.022(2) 0.021(2) 0.0026(17) 0.0005(18) -0.0017(19) C47 0.025(3) 0.017(2) 0.024(2) -0.0040(17) 0.0005(19) 0.0004(19) C48 0.029(3) 0.020(2) 0.019(2) 0.0036(17) -0.0021(19) 0.0030(19) C49 0.027(3) 0.017(2) 0.026(2) 0.0014(18) 0.0009(19) 0.0024(19) C50 0.025(3) 0.022(2) 0.027(2) -0.0010(18) -0.0020(19) 0.006(2) _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 Ba1 O7 2.684(3) 7_765 ? Ba1 O4 2.749(3) . ? Ba1 O3 2.751(3) . ? Ba1 O2 2.773(3) . ? Ba1 O1W 2.772(4) . ? Ba1 O2W 2.835(4) . ? Ba1 O1 2.836(3) . ? Ba1 O6 2.848(3) 7_765 ? Ba1 O5 2.859(3) . ? O1 C3 1.236(5) . ? O2 C2 1.234(5) . ? O3 C1 1.221(5) . ? O4 C5 1.220(5) . ? O5 C4 1.216(5) . ? O6 C18 1.222(5) . ? O6 Ba1 2.848(3) 7_755 ? O7 C17 1.224(5) . ? O7 Ba1 2.684(3) 7_755 ? O8 C16 1.224(5) . ? O9 C20 1.208(5) . ? O10 C19 1.230(5) . ? O11 N21 1.230(6) . ? O12 N21 1.242(7) . ? O13 N21 1.232(7) . ? O14 N22 1.194(7) . ? O15 N22 1.228(7) . ? O16 N22 1.255(7) . ? N1 C4 1.365(5) . ? N1 C47 1.455(5) . ? N1 C13 1.463(5) . ? N2 C5 1.362(6) . ? N2 C47 1.449(6) . ? N2 C14 1.454(5) . ? N3 C5 1.374(5) . ? N3 C45 1.447(5) . ? N3 C15 1.464(5) . ? N4 C1 1.367(5) . ? N4 C45 1.450(5) . ? N4 C6 1.461(5) . ? N5 C1 1.367(5) . ? N5 C43 1.440(5) . ? N5 C7 1.451(5) . ? N6 C2 1.358(6) . ? N6 C43 1.459(5) . ? N6 C8 1.464(5) . ? N7 C2 1.361(6) . ? N7 C41 1.451(5) . ? N7 C9 1.458(5) . ? N8 C3 1.365(6) . ? N8 C41 1.446(6) . ? N8 C10 1.452(6) . ? N9 C3 1.359(6) . ? N9 C49 1.447(5) . ? N9 C11 1.460(5) . ? N10 C4 1.364(5) . ? N10 C49 1.445(5) . ? N10 C12 1.465(6) . ? N11 C16 1.373(6) . ? N11 C48 1.438(6) . ? N11 C14 1.467(5) . ? N12 C20 1.363(5) . ? N12 C48 1.449(5) . ? N12 C13 1.458(5) . ? N13 C20 1.370(5) . ? N13 C50 1.445(5) . ? N13 C12 1.466(5) . ? N14 C19 1.357(6) . ? N14 C50 1.460(5) . ? N14 C11 1.459(5) . ? N15 C19 1.364(6) . ? N15 C42 1.451(6) . ? N15 C10 1.463(5) . ? N16 C18 1.372(5) . ? N16 C42 1.448(6) . ? N16 C9 1.461(6) . ? N17 C18 1.373(5) . ? N17 C44 1.441(5) . ? N17 C8 1.459(5) . ? N18 C17 1.356(5) . ? N18 C44 1.458(5) . ? N18 C7 1.460(5) . ? N19 C17 1.358(5) . ? N19 C46 1.448(5) . ? N19 C6 1.471(5) . ? N20 C16 1.370(6) . ? N20 C46 1.444(5) . ? N20 C15 1.455(5) . ? C6 C32 1.519(6) . ? C6 C7 1.571(6) . ? C7 C35 1.522(6) . ? C8 C36 1.524(6) . ? C8 C9 1.569(6) . ? C9 C39 1.514(6) . ? C10 C40 1.525(6) . ? C10 C11 1.587(6) . ? C11 C23 1.505(6) . ? C12 C24 1.515(6) . ? C12 C13 1.581(6) . ? C13 C27 1.530(6) . ? C14 C28 1.511(6) . ? C14 C15 1.567(6) . ? C15 C31 1.517(6) . ? C21 C40 1.519(7) . ? C21 C22 1.536(7) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C22 C23 1.528(6) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C24 C25 1.521(6) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C25 C26 1.537(7) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C26 C27 1.520(6) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C28 C29 1.521(7) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C29 C30 1.549(7) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C30 C31 1.503(6) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C32 C33 1.523(6) . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C33 C34 1.542(7) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C34 C35 1.523(6) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C36 C37 1.517(7) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 C38 1.540(7) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C38 C39 1.526(7) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? 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 O7 Ba1 O4 78.20(9) 7_765 . ? O7 Ba1 O3 126.84(9) 7_765 . ? O4 Ba1 O3 68.17(9) . . ? O7 Ba1 O2 150.57(9) 7_765 . ? O4 Ba1 O2 130.22(9) . . ? O3 Ba1 O2 69.36(9) . . ? O7 Ba1 O1W 70.46(10) 7_765 . ? O4 Ba1 O1W 87.05(11) . . ? O3 Ba1 O1W 67.95(10) . . ? O2 Ba1 O1W 100.05(11) . . ? O7 Ba1 O2W 133.45(12) 7_765 . ? O4 Ba1 O2W 70.81(11) . . ? O3 Ba1 O2W 71.56(12) . . ? O2 Ba1 O2W 72.12(12) . . ? O1W Ba1 O2W 138.76(13) . . ? O7 Ba1 O1 103.39(9) 7_765 . ? O4 Ba1 O1 126.09(9) . . ? O3 Ba1 O1 129.59(9) . . ? O2 Ba1 O1 68.04(9) . . ? O1W Ba1 O1 145.25(10) . . ? O2W Ba1 O1 70.74(11) . . ? O7 Ba1 O6 65.49(9) 7_765 7_765 ? O4 Ba1 O6 143.56(9) . 7_765 ? O3 Ba1 O6 132.62(9) . 7_765 ? O2 Ba1 O6 85.51(9) . 7_765 ? O1W Ba1 O6 78.41(10) . 7_765 ? O2W Ba1 O6 138.41(11) . 7_765 ? O1 Ba1 O6 68.45(9) . 7_765 ? O7 Ba1 O5 65.66(9) 7_765 . ? O4 Ba1 O5 67.72(9) . . ? O3 Ba1 O5 128.94(9) . . ? O2 Ba1 O5 127.00(9) . . ? O1W Ba1 O5 132.66(10) . . ? O2W Ba1 O5 70.74(12) . . ? O1 Ba1 O5 64.80(9) . . ? O6 Ba1 O5 98.35(9) 7_765 . ? C3 O1 Ba1 135.9(3) . . ? C2 O2 Ba1 133.7(3) . . ? C1 O3 Ba1 138.0(3) . . ? C5 O4 Ba1 135.5(3) . . ? C4 O5 Ba1 137.7(3) . . ? C18 O6 Ba1 149.0(3) . 7_755 ? C17 O7 Ba1 147.9(3) . 7_755 ? C4 N1 C47 121.2(4) . . ? C4 N1 C13 113.1(3) . . ? C47 N1 C13 125.4(3) . . ? C5 N2 C47 121.5(3) . . ? C5 N2 C14 113.1(3) . . ? C47 N2 C14 125.0(4) . . ? C5 N3 C45 122.1(4) . . ? C5 N3 C15 111.5(4) . . ? C45 N3 C15 124.9(3) . . ? C1 N4 C45 120.9(3) . . ? C1 N4 C6 112.4(3) . . ? C45 N4 C6 126.1(3) . . ? C1 N5 C43 120.8(3) . . ? C1 N5 C7 112.5(3) . . ? C43 N5 C7 126.5(3) . . ? C2 N6 C43 121.8(3) . . ? C2 N6 C8 112.1(3) . . ? C43 N6 C8 125.6(3) . . ? C2 N7 C41 122.0(4) . . ? C2 N7 C9 112.5(4) . . ? C41 N7 C9 125.0(3) . . ? C3 N8 C41 121.7(4) . . ? C3 N8 C10 112.7(4) . . ? C41 N8 C10 125.6(4) . . ? C3 N9 C49 121.6(4) . . ? C3 N9 C11 112.8(4) . . ? C49 N9 C11 124.9(4) . . ? C4 N10 C49 121.5(4) . . ? C4 N10 C12 113.3(3) . . ? C49 N10 C12 125.2(4) . . ? C16 N11 C48 121.8(4) . . ? C16 N11 C14 112.1(4) . . ? C48 N11 C14 125.7(3) . . ? C20 N12 C48 120.7(3) . . ? C20 N12 C13 113.4(3) . . ? C48 N12 C13 125.9(3) . . ? C20 N13 C50 121.4(4) . . ? C20 N13 C12 112.9(3) . . ? C50 N13 C12 125.0(4) . . ? C19 N14 C50 122.2(4) . . ? C19 N14 C11 113.0(4) . . ? C50 N14 C11 124.8(4) . . ? C19 N15 C42 121.0(4) . . ? C19 N15 C10 112.4(4) . . ? C42 N15 C10 126.2(4) . . ? C18 N16 C42 121.8(4) . . ? C18 N16 C9 112.1(4) . . ? C42 N16 C9 124.7(3) . . ? C18 N17 C44 122.7(3) . . ? C18 N17 C8 112.6(3) . . ? C44 N17 C8 124.4(4) . . ? C17 N18 C44 122.3(4) . . ? C17 N18 C7 112.8(3) . . ? C44 N18 C7 124.9(3) . . ? C17 N19 C46 120.5(4) . . ? C17 N19 C6 111.9(3) . . ? C46 N19 C6 126.2(3) . . ? C16 N20 C46 122.2(4) . . ? C16 N20 C15 112.4(3) . . ? C46 N20 C15 125.2(4) . . ? O11 N21 O13 120.6(6) . . ? O11 N21 O12 120.6(6) . . ? O13 N21 O12 118.7(6) . . ? O14 N22 O15 122.6(7) . . ? O14 N22 O16 122.4(7) . . ? O15 N22 O16 115.0(6) . . ? O3 C1 N5 125.5(4) . . ? O3 C1 N4 125.5(4) . . ? N5 C1 N4 108.9(3) . . ? O2 C2 N6 125.6(4) . . ? O2 C2 N7 124.9(4) . . ? N6 C2 N7 109.4(4) . . ? O1 C3 N9 125.8(4) . . ? O1 C3 N8 124.8(4) . . ? N9 C3 N8 109.3(4) . . ? O5 C4 N10 125.8(4) . . ? O5 C4 N1 125.6(4) . . ? N10 C4 N1 108.5(4) . . ? O4 C5 N2 126.3(4) . . ? O4 C5 N3 124.7(4) . . ? N2 C5 N3 109.0(4) . . ? N4 C6 N19 112.6(3) . . ? N4 C6 C32 113.2(3) . . ? N19 C6 C32 112.3(3) . . ? N4 C6 C7 102.5(3) . . ? N19 C6 C7 102.9(3) . . ? C32 C6 C7 112.5(4) . . ? N5 C7 N18 112.9(4) . . ? N5 C7 C35 113.4(4) . . ? N18 C7 C35 111.9(3) . . ? N5 C7 C6 103.2(3) . . ? N18 C7 C6 102.5(3) . . ? C35 C7 C6 112.1(4) . . ? N17 C8 N6 112.9(3) . . ? N17 C8 C36 112.9(3) . . ? N6 C8 C36 111.8(4) . . ? N17 C8 C9 102.8(3) . . ? N6 C8 C9 102.9(3) . . ? C36 C8 C9 112.8(3) . . ? N7 C9 N16 112.6(4) . . ? N7 C9 C39 112.3(3) . . ? N16 C9 C39 113.1(4) . . ? N7 C9 C8 102.7(3) . . ? N16 C9 C8 103.2(3) . . ? C39 C9 C8 112.0(4) . . ? N8 C10 N15 113.5(4) . . ? N8 C10 C40 113.3(4) . . ? N15 C10 C40 112.4(4) . . ? N8 C10 C11 102.8(3) . . ? N15 C10 C11 102.6(3) . . ? C40 C10 C11 111.2(4) . . ? N14 C11 N9 112.4(3) . . ? N14 C11 C23 112.7(4) . . ? N9 C11 C23 113.1(4) . . ? N14 C11 C10 102.4(3) . . ? N9 C11 C10 102.3(3) . . ? C23 C11 C10 113.0(4) . . ? N10 C12 N13 113.4(4) . . ? N10 C12 C24 112.1(4) . . ? N13 C12 C24 113.0(4) . . ? N10 C12 C13 102.3(3) . . ? N13 C12 C13 102.4(3) . . ? C24 C12 C13 112.8(4) . . ? N12 C13 N1 113.5(3) . . ? N12 C13 C27 112.6(3) . . ? N1 C13 C27 112.5(3) . . ? N12 C13 C12 102.7(3) . . ? N1 C13 C12 102.6(3) . . ? C27 C13 C12 112.1(4) . . ? N2 C14 N11 113.3(3) . . ? N2 C14 C28 112.7(4) . . ? N11 C14 C28 112.0(4) . . ? N2 C14 C15 102.5(3) . . ? N11 C14 C15 102.9(3) . . ? C28 C14 C15 112.6(4) . . ? N20 C15 N3 113.0(3) . . ? N20 C15 C31 111.7(4) . . ? N3 C15 C31 112.1(4) . . ? N20 C15 C14 103.4(3) . . ? N3 C15 C14 103.7(3) . . ? C31 C15 C14 112.4(4) . . ? O8 C16 N20 125.7(4) . . ? O8 C16 N11 125.4(4) . . ? N20 C16 N11 108.8(4) . . ? O7 C17 N18 125.8(4) . . ? O7 C17 N19 124.6(4) . . ? N18 C17 N19 109.6(4) . . ? O6 C18 N17 125.5(4) . . ? O6 C18 N16 126.0(4) . . ? N17 C18 N16 108.5(4) . . ? O10 C19 N14 125.9(4) . . ? O10 C19 N15 124.6(4) . . ? N14 C19 N15 109.5(4) . . ? O9 C20 N12 126.3(4) . . ? O9 C20 N13 125.2(4) . . ? N12 C20 N13 108.4(4) . . ? C40 C21 C22 113.8(4) . . ? C40 C21 H21A 108.8 . . ? C22 C21 H21A 108.8 . . ? C40 C21 H21B 108.8 . . ? C22 C21 H21B 108.8 . . ? H21A C21 H21B 107.7 . . ? C23 C22 C21 112.2(4) . . ? C23 C22 H22A 109.2 . . ? C21 C22 H22A 109.2 . . ? C23 C22 H22B 109.2 . . ? C21 C22 H22B 109.2 . . ? H22A C22 H22B 107.9 . . ? C11 C23 C22 111.7(4) . . ? C11 C23 H23A 109.3 . . ? C22 C23 H23A 109.3 . . ? C11 C23 H23B 109.3 . . ? C22 C23 H23B 109.3 . . ? H23A C23 H23B 107.9 . . ? C12 C24 C25 112.0(4) . . ? C12 C24 H24A 109.2 . . ? C25 C24 H24A 109.2 . . ? C12 C24 H24B 109.2 . . ? C25 C24 H24B 109.2 . . ? H24A C24 H24B 107.9 . . ? C24 C25 C26 113.3(4) . . ? C24 C25 H25A 108.9 . . ? C26 C25 H25A 108.9 . . ? C24 C25 H25B 108.9 . . ? C26 C25 H25B 108.9 . . ? H25A C25 H25B 107.7 . . ? C27 C26 C25 113.4(4) . . ? C27 C26 H26A 108.9 . . ? C25 C26 H26A 108.9 . . ? C27 C26 H26B 108.9 . . ? C25 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? C26 C27 C13 110.7(4) . . ? C26 C27 H27A 109.5 . . ? C13 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C13 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C14 C28 C29 110.9(4) . . ? C14 C28 H28A 109.5 . . ? C29 C28 H28A 109.5 . . ? C14 C28 H28B 109.5 . . ? C29 C28 H28B 109.5 . . ? H28A C28 H28B 108.1 . . ? C28 C29 C30 113.0(4) . . ? C28 C29 H29A 109.0 . . ? C30 C29 H29A 109.0 . . ? C28 C29 H29B 109.0 . . ? C30 C29 H29B 109.0 . . ? H29A C29 H29B 107.8 . . ? C31 C30 C29 112.8(4) . . ? C31 C30 H30A 109.0 . . ? C29 C30 H30A 109.0 . . ? C31 C30 H30B 109.0 . . ? C29 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? C30 C31 C15 112.2(4) . . ? C30 C31 H31A 109.2 . . ? C15 C31 H31A 109.2 . . ? C30 C31 H31B 109.2 . . ? C15 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? C6 C32 C33 110.6(4) . . ? C6 C32 H32A 109.5 . . ? C33 C32 H32A 109.5 . . ? C6 C32 H32B 109.5 . . ? C33 C32 H32B 109.5 . . ? H32A C32 H32B 108.1 . . ? C32 C33 C34 112.6(4) . . ? C32 C33 H33A 109.1 . . ? C34 C33 H33A 109.1 . . ? C32 C33 H33B 109.1 . . ? C34 C33 H33B 109.1 . . ? H33A C33 H33B 107.8 . . ? C35 C34 C33 112.9(4) . . ? C35 C34 H34A 109.0 . . ? C33 C34 H34A 109.0 . . ? C35 C34 H34B 109.0 . . ? C33 C34 H34B 109.0 . . ? H34A C34 H34B 107.8 . . ? C34 C35 C7 111.9(4) . . ? C34 C35 H35A 109.2 . . ? C7 C35 H35A 109.2 . . ? C34 C35 H35B 109.2 . . ? C7 C35 H35B 109.2 . . ? H35A C35 H35B 107.9 . . ? C37 C36 C8 111.4(4) . . ? C37 C36 H36A 109.4 . . ? C8 C36 H36A 109.4 . . ? C37 C36 H36B 109.4 . . ? C8 C36 H36B 109.4 . . ? H36A C36 H36B 108.0 . . ? C36 C37 C38 113.2(4) . . ? C36 C37 H37A 108.9 . . ? C38 C37 H37A 108.9 . . ? C36 C37 H37B 108.9 . . ? C38 C37 H37B 108.9 . . ? H37A C37 H37B 107.8 . . ? C39 C38 C37 112.8(4) . . ? C39 C38 H38A 109.0 . . ? C37 C38 H38A 109.0 . . ? C39 C38 H38B 109.0 . . ? C37 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? C9 C39 C38 111.7(4) . . ? C9 C39 H39A 109.3 . . ? C38 C39 H39A 109.3 . . ? C9 C39 H39B 109.3 . . ? C38 C39 H39B 109.3 . . ? H39A C39 H39B 108.0 . . ? C21 C40 C10 111.5(4) . . ? C21 C40 H40A 109.3 . . ? C10 C40 H40A 109.3 . . ? C21 C40 H40B 109.3 . . ? C10 C40 H40B 109.3 . . ? H40A C40 H40B 108.0 . . ? N8 C41 N7 114.2(3) . . ? N8 C41 H41A 108.7 . . ? N7 C41 H41A 108.7 . . ? N8 C41 H41B 108.7 . . ? N7 C41 H41B 108.7 . . ? H41A C41 H41B 107.6 . . ? N16 C42 N15 113.9(3) . . ? N16 C42 H42A 108.8 . . ? N15 C42 H42A 108.8 . . ? N16 C42 H42B 108.8 . . ? N15 C42 H42B 108.8 . . ? H42A C42 H42B 107.7 . . ? N5 C43 N6 113.4(4) . . ? N5 C43 H43A 108.9 . . ? N6 C43 H43A 108.9 . . ? N5 C43 H43B 108.9 . . ? N6 C43 H43B 108.9 . . ? H43A C43 H43B 107.7 . . ? N17 C44 N18 113.9(3) . . ? N17 C44 H44A 108.8 . . ? N18 C44 H44A 108.8 . . ? N17 C44 H44B 108.8 . . ? N18 C44 H44B 108.8 . . ? H44A C44 H44B 107.7 . . ? N4 C45 N3 114.3(3) . . ? N4 C45 H45A 108.7 . . ? N3 C45 H45A 108.7 . . ? N4 C45 H45B 108.7 . . ? N3 C45 H45B 108.7 . . ? H45A C45 H45B 107.6 . . ? N20 C46 N19 113.8(3) . . ? N20 C46 H46A 108.8 . . ? N19 C46 H46A 108.8 . . ? N20 C46 H46B 108.8 . . ? N19 C46 H46B 108.8 . . ? H46A C46 H46B 107.7 . . ? N2 C47 N1 113.3(3) . . ? N2 C47 H47A 108.9 . . ? N1 C47 H47A 108.9 . . ? N2 C47 H47B 108.9 . . ? N1 C47 H47B 108.9 . . ? H47A C47 H47B 107.7 . . ? N11 C48 N12 114.4(3) . . ? N11 C48 H48A 108.6 . . ? N12 C48 H48A 108.6 . . ? N11 C48 H48B 108.6 . . ? N12 C48 H48B 108.6 . . ? H48A C48 H48B 107.6 . . ? N10 C49 N9 113.9(4) . . ? N10 C49 H49A 108.8 . . ? N9 C49 H49A 108.8 . . ? N10 C49 H49B 108.8 . . ? N9 C49 H49B 108.8 . . ? H49A C49 H49B 107.7 . . ? N13 C50 N14 113.4(4) . . ? N13 C50 H50A 108.9 . . ? N14 C50 H50A 108.9 . . ? N13 C50 H50B 108.9 . . ? N14 C50 H50B 108.9 . . ? H50A C50 H50B 107.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O7 Ba1 O1 C3 133.1(4) 7_765 . . . ? O4 Ba1 O1 C3 48.1(4) . . . . ? O3 Ba1 O1 C3 -42.3(4) . . . . ? O2 Ba1 O1 C3 -76.5(4) . . . . ? O1W Ba1 O1 C3 -152.0(4) . . . . ? O2W Ba1 O1 C3 1.4(4) . . . . ? O6 Ba1 O1 C3 -170.5(4) 7_765 . . . ? O5 Ba1 O1 C3 78.6(4) . . . . ? O7 Ba1 O2 C2 156.2(4) 7_765 . . . ? O4 Ba1 O2 C2 -41.3(4) . . . . ? O3 Ba1 O2 C2 -74.3(4) . . . . ? O1W Ba1 O2 C2 -136.0(4) . . . . ? O2W Ba1 O2 C2 2.2(4) . . . . ? O1 Ba1 O2 C2 78.1(4) . . . . ? O6 Ba1 O2 C2 146.7(4) 7_765 . . . ? O5 Ba1 O2 C2 49.6(4) . . . . ? O7 Ba1 O3 C1 -131.9(4) 7_765 . . . ? O4 Ba1 O3 C1 -77.0(4) . . . . ? O2 Ba1 O3 C1 76.4(4) . . . . ? O1W Ba1 O3 C1 -172.9(4) . . . . ? O2W Ba1 O3 C1 -0.9(4) . . . . ? O1 Ba1 O3 C1 42.5(4) . . . . ? O6 Ba1 O3 C1 139.0(4) 7_765 . . . ? O5 Ba1 O3 C1 -45.1(4) . . . . ? O7 Ba1 O4 C5 -145.1(4) 7_765 . . . ? O3 Ba1 O4 C5 76.9(4) . . . . ? O2 Ba1 O4 C5 43.6(5) . . . . ? O1W Ba1 O4 C5 144.3(4) . . . . ? O2W Ba1 O4 C5 -0.3(4) . . . . ? O1 Ba1 O4 C5 -47.0(5) . . . . ? O6 Ba1 O4 C5 -149.8(4) 7_765 . . . ? O5 Ba1 O4 C5 -76.7(4) . . . . ? O7 Ba1 O5 C4 161.6(4) 7_765 . . . ? O4 Ba1 O5 C4 74.9(4) . . . . ? O3 Ba1 O5 C4 42.9(4) . . . . ? O2 Ba1 O5 C4 -49.5(4) . . . . ? O1W Ba1 O5 C4 138.0(4) . . . . ? O2W Ba1 O5 C4 -1.6(4) . . . . ? O1 Ba1 O5 C4 -78.8(4) . . . . ? O6 Ba1 O5 C4 -140.1(4) 7_765 . . . ? Ba1 O3 C1 N5 -88.9(6) . . . . ? Ba1 O3 C1 N4 94.5(5) . . . . ? C43 N5 C1 O3 -1.6(7) . . . . ? C7 N5 C1 O3 -176.6(4) . . . . ? C43 N5 C1 N4 175.5(4) . . . . ? C7 N5 C1 N4 0.5(5) . . . . ? C45 N4 C1 O3 -7.2(7) . . . . ? C6 N4 C1 O3 -179.4(4) . . . . ? C45 N4 C1 N5 175.7(4) . . . . ? C6 N4 C1 N5 3.5(5) . . . . ? Ba1 O2 C2 N6 89.3(5) . . . . ? Ba1 O2 C2 N7 -92.5(5) . . . . ? C43 N6 C2 O2 0.2(7) . . . . ? C8 N6 C2 O2 172.1(4) . . . . ? C43 N6 C2 N7 -178.2(4) . . . . ? C8 N6 C2 N7 -6.3(5) . . . . ? C41 N7 C2 O2 -1.2(7) . . . . ? C9 N7 C2 O2 -173.8(4) . . . . ? C41 N7 C2 N6 177.2(4) . . . . ? C9 N7 C2 N6 4.6(5) . . . . ? Ba1 O1 C3 N9 -92.6(5) . . . . ? Ba1 O1 C3 N8 90.3(5) . . . . ? C49 N9 C3 O1 -3.8(6) . . . . ? C11 N9 C3 O1 -173.9(4) . . . . ? C49 N9 C3 N8 173.6(4) . . . . ? C11 N9 C3 N8 3.5(5) . . . . ? C41 N8 C3 O1 -2.2(6) . . . . ? C10 N8 C3 O1 176.2(4) . . . . ? C41 N8 C3 N9 -179.6(3) . . . . ? C10 N8 C3 N9 -1.2(5) . . . . ? Ba1 O5 C4 N10 95.1(5) . . . . ? Ba1 O5 C4 N1 -87.4(5) . . . . ? C49 N10 C4 O5 -3.7(7) . . . . ? C12 N10 C4 O5 178.2(4) . . . . ? C49 N10 C4 N1 178.5(4) . . . . ? C12 N10 C4 N1 0.4(5) . . . . ? C47 N1 C4 O5 -1.7(7) . . . . ? C13 N1 C4 O5 -176.5(4) . . . . ? C47 N1 C4 N10 176.2(4) . . . . ? C13 N1 C4 N10 1.4(5) . . . . ? Ba1 O4 C5 N2 93.0(5) . . . . ? Ba1 O4 C5 N3 -88.2(5) . . . . ? C47 N2 C5 O4 0.5(7) . . . . ? C14 N2 C5 O4 173.9(4) . . . . ? C47 N2 C5 N3 -178.5(3) . . . . ? C14 N2 C5 N3 -5.1(5) . . . . ? C45 N3 C5 O4 -7.5(6) . . . . ? C15 N3 C5 O4 -174.0(4) . . . . ? C45 N3 C5 N2 171.5(3) . . . . ? C15 N3 C5 N2 5.0(5) . . . . ? C1 N4 C6 N19 104.2(4) . . . . ? C45 N4 C6 N19 -67.5(5) . . . . ? C1 N4 C6 C32 -127.1(4) . . . . ? C45 N4 C6 C32 61.3(5) . . . . ? C1 N4 C6 C7 -5.6(5) . . . . ? C45 N4 C6 C7 -177.3(4) . . . . ? C17 N19 C6 N4 -115.4(4) . . . . ? C46 N19 C6 N4 78.1(5) . . . . ? C17 N19 C6 C32 115.4(4) . . . . ? C46 N19 C6 C32 -51.0(5) . . . . ? C17 N19 C6 C7 -5.7(4) . . . . ? C46 N19 C6 C7 -172.2(4) . . . . ? C1 N5 C7 N18 -113.7(4) . . . . ? C43 N5 C7 N18 71.6(5) . . . . ? C1 N5 C7 C35 117.7(4) . . . . ? C43 N5 C7 C35 -57.0(5) . . . . ? C1 N5 C7 C6 -3.9(5) . . . . ? C43 N5 C7 C6 -178.5(4) . . . . ? C17 N18 C7 N5 105.8(4) . . . . ? C44 N18 C7 N5 -71.9(5) . . . . ? C17 N18 C7 C35 -124.8(4) . . . . ? C44 N18 C7 C35 57.4(5) . . . . ? C17 N18 C7 C6 -4.5(4) . . . . ? C44 N18 C7 C6 177.7(4) . . . . ? N4 C6 C7 N5 5.4(4) . . . . ? N19 C6 C7 N5 -111.6(3) . . . . ? C32 C6 C7 N5 127.3(4) . . . . ? N4 C6 C7 N18 122.9(3) . . . . ? N19 C6 C7 N18 5.8(4) . . . . ? C32 C6 C7 N18 -115.2(4) . . . . ? N4 C6 C7 C35 -117.0(4) . . . . ? N19 C6 C7 C35 126.0(4) . . . . ? C32 C6 C7 C35 4.9(5) . . . . ? C18 N17 C8 N6 -113.1(4) . . . . ? C44 N17 C8 N6 71.8(5) . . . . ? C18 N17 C8 C36 119.0(4) . . . . ? C44 N17 C8 C36 -56.1(5) . . . . ? C18 N17 C8 C9 -2.9(4) . . . . ? C44 N17 C8 C9 -178.0(3) . . . . ? C2 N6 C8 N17 115.4(4) . . . . ? C43 N6 C8 N17 -73.1(5) . . . . ? C2 N6 C8 C36 -116.1(4) . . . . ? C43 N6 C8 C36 55.5(5) . . . . ? C2 N6 C8 C9 5.2(4) . . . . ? C43 N6 C8 C9 176.8(4) . . . . ? C2 N7 C9 N16 -111.6(4) . . . . ? C41 N7 C9 N16 76.1(5) . . . . ? C2 N7 C9 C39 119.3(4) . . . . ? C41 N7 C9 C39 -53.0(6) . . . . ? C2 N7 C9 C8 -1.2(4) . . . . ? C41 N7 C9 C8 -173.5(4) . . . . ? C18 N16 C9 N7 117.3(4) . . . . ? C42 N16 C9 N7 -75.6(5) . . . . ? C18 N16 C9 C39 -114.0(4) . . . . ? C42 N16 C9 C39 53.1(5) . . . . ? C18 N16 C9 C8 7.2(4) . . . . ? C42 N16 C9 C8 174.4(4) . . . . ? N17 C8 C9 N7 -119.8(3) . . . . ? N6 C8 C9 N7 -2.3(4) . . . . ? C36 C8 C9 N7 118.3(4) . . . . ? N17 C8 C9 N16 -2.5(4) . . . . ? N6 C8 C9 N16 115.0(3) . . . . ? C36 C8 C9 N16 -124.4(4) . . . . ? N17 C8 C9 C39 119.5(4) . . . . ? N6 C8 C9 C39 -123.0(4) . . . . ? C36 C8 C9 C39 -2.3(5) . . . . ? C3 N8 C10 N15 108.9(4) . . . . ? C41 N8 C10 N15 -72.9(5) . . . . ? C3 N8 C10 C40 -121.4(4) . . . . ? C41 N8 C10 C40 56.9(5) . . . . ? C3 N8 C10 C11 -1.2(4) . . . . ? C41 N8 C10 C11 177.1(4) . . . . ? C19 N15 C10 N8 -113.4(4) . . . . ? C42 N15 C10 N8 73.4(5) . . . . ? C19 N15 C10 C40 116.4(4) . . . . ? C42 N15 C10 C40 -56.8(6) . . . . ? C19 N15 C10 C11 -3.2(4) . . . . ? C42 N15 C10 C11 -176.4(4) . . . . ? C19 N14 C11 N9 109.6(4) . . . . ? C50 N14 C11 N9 -72.3(5) . . . . ? C19 N14 C11 C23 -121.2(4) . . . . ? C50 N14 C11 C23 56.9(5) . . . . ? C19 N14 C11 C10 0.5(5) . . . . ? C50 N14 C11 C10 178.6(4) . . . . ? C3 N9 C11 N14 -113.2(4) . . . . ? C49 N9 C11 N14 77.1(5) . . . . ? C3 N9 C11 C23 117.8(4) . . . . ? C49 N9 C11 C23 -51.9(5) . . . . ? C3 N9 C11 C10 -4.0(4) . . . . ? C49 N9 C11 C10 -173.8(4) . . . . ? N8 C10 C11 N14 119.6(3) . . . . ? N15 C10 C11 N14 1.5(4) . . . . ? C40 C10 C11 N14 -118.9(4) . . . . ? N8 C10 C11 N9 3.0(4) . . . . ? N15 C10 C11 N9 -115.0(3) . . . . ? C40 C10 C11 N9 124.6(4) . . . . ? N8 C10 C11 C23 -118.9(4) . . . . ? N15 C10 C11 C23 123.0(4) . . . . ? C40 C10 C11 C23 2.6(5) . . . . ? C4 N10 C12 N13 107.8(4) . . . . ? C49 N10 C12 N13 -70.2(5) . . . . ? C4 N10 C12 C24 -122.8(4) . . . . ? C49 N10 C12 C24 59.2(5) . . . . ? C4 N10 C12 C13 -1.7(5) . . . . ? C49 N10 C12 C13 -179.7(4) . . . . ? C20 N13 C12 N10 -113.8(4) . . . . ? C50 N13 C12 N10 75.3(5) . . . . ? C20 N13 C12 C24 117.3(4) . . . . ? C50 N13 C12 C24 -53.6(6) . . . . ? C20 N13 C12 C13 -4.3(5) . . . . ? C50 N13 C12 C13 -175.2(4) . . . . ? C20 N12 C13 N1 109.7(4) . . . . ? C48 N12 C13 N1 -71.8(5) . . . . ? C20 N12 C13 C27 -121.0(4) . . . . ? C48 N12 C13 C27 57.4(6) . . . . ? C20 N12 C13 C12 -0.3(5) . . . . ? C48 N12 C13 C12 178.2(4) . . . . ? C4 N1 C13 N12 -112.4(4) . . . . ? C47 N1 C13 N12 73.1(5) . . . . ? C4 N1 C13 C27 118.3(4) . . . . ? C47 N1 C13 C27 -56.2(5) . . . . ? C4 N1 C13 C12 -2.3(4) . . . . ? C47 N1 C13 C12 -176.9(4) . . . . ? N10 C12 C13 N12 120.2(3) . . . . ? N13 C12 C13 N12 2.6(4) . . . . ? C24 C12 C13 N12 -119.2(4) . . . . ? N10 C12 C13 N1 2.3(4) . . . . ? N13 C12 C13 N1 -115.4(3) . . . . ? C24 C12 C13 N1 122.9(4) . . . . ? N10 C12 C13 C27 -118.7(4) . . . . ? N13 C12 C13 C27 123.7(4) . . . . ? C24 C12 C13 C27 1.9(5) . . . . ? C5 N2 C14 N11 113.1(4) . . . . ? C47 N2 C14 N11 -73.7(5) . . . . ? C5 N2 C14 C28 -118.3(4) . . . . ? C47 N2 C14 C28 54.8(5) . . . . ? C5 N2 C14 C15 3.0(4) . . . . ? C47 N2 C14 C15 176.1(4) . . . . ? C16 N11 C14 N2 -114.1(4) . . . . ? C48 N11 C14 N2 73.3(5) . . . . ? C16 N11 C14 C28 117.0(4) . . . . ? C48 N11 C14 C28 -55.6(5) . . . . ? C16 N11 C14 C15 -4.2(4) . . . . ? C48 N11 C14 C15 -176.8(4) . . . . ? C16 N20 C15 N3 115.0(4) . . . . ? C46 N20 C15 N3 -70.2(5) . . . . ? C16 N20 C15 C31 -117.5(4) . . . . ? C46 N20 C15 C31 57.3(5) . . . . ? C16 N20 C15 C14 3.6(4) . . . . ? C46 N20 C15 C14 178.4(4) . . . . ? C5 N3 C15 N20 -114.2(4) . . . . ? C45 N3 C15 N20 79.7(5) . . . . ? C5 N3 C15 C31 118.5(4) . . . . ? C45 N3 C15 C31 -47.6(5) . . . . ? C5 N3 C15 C14 -3.0(4) . . . . ? C45 N3 C15 C14 -169.0(4) . . . . ? N2 C14 C15 N20 118.1(3) . . . . ? N11 C14 C15 N20 0.4(4) . . . . ? C28 C14 C15 N20 -120.4(4) . . . . ? N2 C14 C15 N3 0.0(4) . . . . ? N11 C14 C15 N3 -117.7(3) . . . . ? C28 C14 C15 N3 121.5(4) . . . . ? N2 C14 C15 C31 -121.2(4) . . . . ? N11 C14 C15 C31 121.0(4) . . . . ? C28 C14 C15 C31 0.2(5) . . . . ? C46 N20 C16 O8 -3.9(7) . . . . ? C15 N20 C16 O8 171.1(4) . . . . ? C46 N20 C16 N11 178.6(3) . . . . ? C15 N20 C16 N11 -6.4(5) . . . . ? C48 N11 C16 O8 2.1(6) . . . . ? C14 N11 C16 O8 -170.8(4) . . . . ? C48 N11 C16 N20 179.6(3) . . . . ? C14 N11 C16 N20 6.7(5) . . . . ? Ba1 O7 C17 N18 -35.9(8) 7_755 . . . ? Ba1 O7 C17 N19 143.7(4) 7_755 . . . ? C44 N18 C17 O7 -1.4(6) . . . . ? C7 N18 C17 O7 -179.2(4) . . . . ? C44 N18 C17 N19 179.0(4) . . . . ? C7 N18 C17 N19 1.1(5) . . . . ? C46 N19 C17 O7 -9.1(6) . . . . ? C6 N19 C17 O7 -176.5(4) . . . . ? C46 N19 C17 N18 170.6(4) . . . . ? C6 N19 C17 N18 3.2(5) . . . . ? Ba1 O6 C18 N17 -7.5(8) 7_755 . . . ? Ba1 O6 C18 N16 173.8(3) 7_755 . . . ? C44 N17 C18 O6 3.9(6) . . . . ? C8 N17 C18 O6 -171.3(4) . . . . ? C44 N17 C18 N16 -177.3(3) . . . . ? C8 N17 C18 N16 7.6(5) . . . . ? C42 N16 C18 O6 2.0(6) . . . . ? C9 N16 C18 O6 169.5(4) . . . . ? C42 N16 C18 N17 -176.9(3) . . . . ? C9 N16 C18 N17 -9.4(5) . . . . ? C50 N14 C19 O10 -1.4(7) . . . . ? C11 N14 C19 O10 176.7(4) . . . . ? C50 N14 C19 N15 179.3(4) . . . . ? C11 N14 C19 N15 -2.6(5) . . . . ? C42 N15 C19 O10 -2.0(7) . . . . ? C10 N15 C19 O10 -175.6(4) . . . . ? C42 N15 C19 N14 177.3(4) . . . . ? C10 N15 C19 N14 3.7(5) . . . . ? C48 N12 C20 O9 -3.8(7) . . . . ? C13 N12 C20 O9 174.7(4) . . . . ? C48 N12 C20 N13 179.1(4) . . . . ? C13 N12 C20 N13 -2.4(5) . . . . ? C50 N13 C20 O9 -1.6(7) . . . . ? C12 N13 C20 O9 -172.8(4) . . . . ? C50 N13 C20 N12 175.6(4) . . . . ? C12 N13 C20 N12 4.4(5) . . . . ? C40 C21 C22 C23 2.7(6) . . . . ? N14 C11 C23 C22 61.8(5) . . . . ? N9 C11 C23 C22 -169.4(4) . . . . ? C10 C11 C23 C22 -53.7(5) . . . . ? C21 C22 C23 C11 51.0(6) . . . . ? N10 C12 C24 C25 62.8(5) . . . . ? N13 C12 C24 C25 -167.6(4) . . . . ? C13 C12 C24 C25 -52.1(5) . . . . ? C12 C24 C25 C26 48.8(6) . . . . ? C24 C25 C26 C27 4.9(6) . . . . ? C25 C26 C27 C13 -55.1(5) . . . . ? N12 C13 C27 C26 166.1(4) . . . . ? N1 C13 C27 C26 -64.2(5) . . . . ? C12 C13 C27 C26 50.9(5) . . . . ? N2 C14 C28 C29 167.3(4) . . . . ? N11 C14 C28 C29 -63.6(5) . . . . ? C15 C14 C28 C29 51.9(5) . . . . ? C14 C28 C29 C30 -53.8(6) . . . . ? C28 C29 C30 C31 2.4(6) . . . . ? C29 C30 C31 C15 50.5(6) . . . . ? N20 C15 C31 C30 63.7(5) . . . . ? N3 C15 C31 C30 -168.3(4) . . . . ? C14 C15 C31 C30 -52.0(5) . . . . ? N4 C6 C32 C33 165.7(4) . . . . ? N19 C6 C32 C33 -65.4(5) . . . . ? C7 C6 C32 C33 50.1(5) . . . . ? C6 C32 C33 C34 -57.8(5) . . . . ? C32 C33 C34 C35 8.5(6) . . . . ? C33 C34 C35 C7 47.1(5) . . . . ? N5 C7 C35 C34 -170.6(3) . . . . ? N18 C7 C35 C34 60.3(5) . . . . ? C6 C7 C35 C34 -54.3(5) . . . . ? N17 C8 C36 C37 -166.5(4) . . . . ? N6 C8 C36 C37 65.0(5) . . . . ? C9 C8 C36 C37 -50.5(5) . . . . ? C8 C36 C37 C38 53.0(6) . . . . ? C36 C37 C38 C39 -2.1(6) . . . . ? N7 C9 C39 C38 -61.7(5) . . . . ? N16 C9 C39 C38 169.5(4) . . . . ? C8 C9 C39 C38 53.3(5) . . . . ? C37 C38 C39 C9 -51.4(5) . . . . ? C22 C21 C40 C10 -54.1(6) . . . . ? N8 C10 C40 C21 165.6(4) . . . . ? N15 C10 C40 C21 -64.0(5) . . . . ? C11 C10 C40 C21 50.4(5) . . . . ? C3 N8 C41 N7 -94.7(5) . . . . ? C10 N8 C41 N7 87.2(5) . . . . ? C2 N7 C41 N8 99.5(5) . . . . ? C9 N7 C41 N8 -88.9(5) . . . . ? C18 N16 C42 N15 -106.2(4) . . . . ? C9 N16 C42 N15 87.9(5) . . . . ? C19 N15 C42 N16 99.9(5) . . . . ? C10 N15 C42 N16 -87.4(5) . . . . ? C1 N5 C43 N6 97.0(5) . . . . ? C7 N5 C43 N6 -88.7(5) . . . . ? C2 N6 C43 N5 -99.4(4) . . . . ? C8 N6 C43 N5 89.8(5) . . . . ? C18 N17 C44 N18 95.2(4) . . . . ? C8 N17 C44 N18 -90.2(5) . . . . ? C17 N18 C44 N17 -86.2(5) . . . . ? C7 N18 C44 N17 91.4(5) . . . . ? C1 N4 C45 N3 -89.1(5) . . . . ? C6 N4 C45 N3 82.0(5) . . . . ? C5 N3 C45 N4 102.2(4) . . . . ? C15 N3 C45 N4 -93.2(5) . . . . ? C16 N20 C46 N19 -102.9(4) . . . . ? C15 N20 C46 N19 82.8(5) . . . . ? C17 N19 C46 N20 101.2(4) . . . . ? C6 N19 C46 N20 -93.3(5) . . . . ? C5 N2 C47 N1 -97.9(5) . . . . ? C14 N2 C47 N1 89.5(5) . . . . ? C4 N1 C47 N2 96.5(5) . . . . ? C13 N1 C47 N2 -89.3(5) . . . . ? C16 N11 C48 N12 99.9(4) . . . . ? C14 N11 C48 N12 -88.1(5) . . . . ? C20 N12 C48 N11 -94.3(5) . . . . ? C13 N12 C48 N11 87.4(5) . . . . ? C4 N10 C49 N9 -91.7(5) . . . . ? C12 N10 C49 N9 86.1(5) . . . . ? C3 N9 C49 N10 98.5(5) . . . . ? C11 N9 C49 N10 -92.6(5) . . . . ? C20 N13 C50 N14 98.3(5) . . . . ? C12 N13 C50 N14 -91.6(5) . . . . ? C19 N14 C50 N13 -94.6(5) . . . . ? C11 N14 C50 N13 87.5(5) . . . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.155 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.115